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 3ldb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNHKSKKRIR EAKRSARPEL KDSLDWTRHN YYESFSLSPA AVADNVERAD DATA SEQUENCE ALQLSVEEFV ERYERPYKPV VLLNAQEGWS AQEKWTLERL KRKYRNQKFK DATA SEQUENCE CGEDNDGYSV KMKMKYYIEY MESTRDDSPL YIFDSSYGEH PKRRKLLEDY DATA SEQUENCE KVPKFFTDDL FQYAGEKRRP PYRWFVMGPP RSGTGIHIDP LGTSAWNALV DATA SEQUENCE QGHKRWCLFP TSTPRELIKV TRDEGGNQQD EAITWFNVIY PRTQLPTWPP DATA SEQUENCE EFKPLEILQK PGETVFVPGG WWHVVLNLDT TIAITQNFAS STNFPVVWHK DATA SEQUENCE TVRGRPKLSR KWYRILKQEH PELAVLADSV DLQE 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 N N -0.678 118.054 118.700 0.054 0.000 2.690 2 N HA 0.199 4.939 4.740 0.000 0.000 0.262 2 N C 1.148 176.720 175.510 0.104 0.000 0.936 2 N CA 1.038 54.126 53.050 0.062 0.000 0.990 2 N CB 1.192 39.720 38.487 0.068 0.000 1.677 2 N HN 0.622 nan 8.380 nan 0.000 0.826 3 H N -0.650 118.404 119.070 -0.027 0.000 3.678 3 H HA 0.278 4.834 4.556 0.000 0.000 0.246 3 H C 1.123 176.405 175.328 -0.077 0.000 1.016 3 H CA 0.132 56.152 56.048 -0.047 0.000 1.104 3 H CB 1.100 30.841 29.762 -0.034 0.000 1.449 3 H HN -0.132 nan 8.280 nan 0.000 0.606 4 K N 1.530 121.821 120.400 -0.181 0.000 1.965 4 K HA -0.140 4.180 4.320 0.000 0.000 0.214 4 K C 2.342 178.729 176.600 -0.355 0.000 1.046 4 K CA 2.395 58.508 56.287 -0.290 0.000 0.944 4 K CB -0.302 32.100 32.500 -0.163 0.000 0.726 4 K HN 0.311 nan 8.250 nan 0.000 0.441 5 S N 0.867 116.375 115.700 -0.319 0.000 2.451 5 S HA -0.396 4.074 4.470 0.000 0.000 0.272 5 S C 1.827 176.254 174.600 -0.287 0.000 1.136 5 S CA 2.344 60.330 58.200 -0.358 0.000 1.209 5 S CB -0.874 62.304 63.200 -0.036 0.000 1.130 5 S HN 0.413 nan 8.310 nan 0.000 0.440 6 K N 1.115 121.427 120.400 -0.145 0.000 2.211 6 K HA 0.053 4.374 4.320 0.000 0.000 0.203 6 K C 2.378 178.892 176.600 -0.144 0.000 1.050 6 K CA 1.301 57.525 56.287 -0.105 0.000 0.945 6 K CB -0.162 32.329 32.500 -0.015 0.000 0.732 6 K HN 0.458 nan 8.250 nan 0.000 0.451 7 K N 0.873 121.157 120.400 -0.193 0.000 2.007 7 K HA -0.043 4.277 4.320 0.000 0.000 0.206 7 K C 2.163 178.625 176.600 -0.231 0.000 1.047 7 K CA 0.959 57.119 56.287 -0.211 0.000 0.937 7 K CB 0.173 32.486 32.500 -0.311 0.000 0.718 7 K HN -0.127 nan 8.250 nan 0.000 0.438 8 R N 0.676 120.982 120.500 -0.323 0.000 2.103 8 R HA -0.106 4.235 4.340 0.000 0.000 0.242 8 R C 2.260 178.415 176.300 -0.242 0.000 1.142 8 R CA 1.425 57.346 56.100 -0.299 0.000 0.960 8 R CB -0.771 29.230 30.300 -0.499 0.000 0.858 8 R HN 0.382 nan 8.270 nan 0.000 0.439 9 I N -0.088 120.320 120.570 -0.270 0.000 2.315 9 I HA -0.227 3.943 4.170 0.000 0.000 0.248 9 I C 2.737 178.696 176.117 -0.264 0.000 1.117 9 I CA 0.945 62.092 61.300 -0.256 0.000 1.404 9 I CB -0.263 37.612 38.000 -0.209 0.000 1.071 9 I HN 0.138 nan 8.210 nan 0.000 0.419 10 R N 1.294 121.665 120.500 -0.216 0.000 2.081 10 R HA -0.180 4.160 4.340 0.000 0.000 0.235 10 R C 2.092 178.289 176.300 -0.171 0.000 1.131 10 R CA 1.615 57.595 56.100 -0.199 0.000 0.960 10 R CB -0.065 30.151 30.300 -0.139 0.000 0.856 10 R HN 0.373 nan 8.270 nan 0.000 0.436 11 E N -0.078 120.037 120.200 -0.141 0.000 2.106 11 E HA -0.160 4.190 4.350 0.000 0.000 0.192 11 E C 1.987 178.531 176.600 -0.093 0.000 0.984 11 E CA 1.001 57.341 56.400 -0.100 0.000 0.806 11 E CB -0.093 29.555 29.700 -0.087 0.000 0.750 11 E HN 0.472 nan 8.360 nan 0.000 0.458 12 A N 2.116 124.862 122.820 -0.124 0.000 1.865 12 A HA -0.243 4.077 4.320 0.000 0.000 0.217 12 A C 2.004 179.529 177.584 -0.099 0.000 1.191 12 A CA 1.559 53.531 52.037 -0.107 0.000 0.623 12 A CB -0.356 18.559 19.000 -0.141 0.000 0.826 12 A HN 0.045 nan 8.150 nan 0.000 0.444 13 K N -0.917 119.364 120.400 -0.197 0.000 2.044 13 K HA -0.195 4.125 4.320 0.000 0.000 0.210 13 K C 2.364 178.997 176.600 0.055 0.000 1.049 13 K CA 1.622 57.797 56.287 -0.186 0.000 0.927 13 K CB -0.247 31.866 32.500 -0.645 0.000 0.713 13 K HN 0.419 nan 8.250 nan 0.000 0.443 14 R N 0.660 121.152 120.500 -0.013 0.000 2.127 14 R HA -0.107 4.233 4.340 0.000 0.000 0.238 14 R C 2.073 178.409 176.300 0.061 0.000 1.134 14 R CA 1.564 57.693 56.100 0.048 0.000 0.975 14 R CB 0.068 30.366 30.300 -0.003 0.000 0.865 14 R HN 0.100 nan 8.270 nan 0.000 0.447 15 S N -0.238 115.482 115.700 0.035 0.000 2.371 15 S HA 0.040 4.510 4.470 0.000 0.000 0.221 15 S C 1.860 176.495 174.600 0.057 0.000 1.036 15 S CA 0.729 58.949 58.200 0.033 0.000 0.965 15 S CB 0.165 63.372 63.200 0.011 0.000 0.845 15 S HN 0.493 nan 8.310 nan 0.000 0.475 16 A N 1.384 124.252 122.820 0.079 0.000 1.930 16 A HA 0.057 4.377 4.320 0.000 0.000 0.217 16 A C 1.094 178.756 177.584 0.131 0.000 1.175 16 A CA 1.020 53.120 52.037 0.105 0.000 0.627 16 A CB 0.021 19.092 19.000 0.117 0.000 0.815 16 A HN 0.203 nan 8.150 nan 0.000 0.443 17 R N -1.067 119.553 120.500 0.202 0.000 2.513 17 R HA 0.284 4.624 4.340 0.000 0.000 0.283 17 R C -2.645 173.746 176.300 0.150 0.000 1.535 17 R CA -1.784 54.406 56.100 0.150 0.000 1.315 17 R CB 0.564 30.928 30.300 0.107 0.000 1.163 17 R HN 0.187 nan 8.270 nan 0.000 0.573 18 P HA -0.201 nan 4.420 nan 0.000 0.214 18 P C 1.309 178.640 177.300 0.052 0.000 1.162 18 P CA 1.120 64.260 63.100 0.067 0.000 0.879 18 P CB 0.287 32.007 31.700 0.034 0.000 0.786 19 E N 0.590 120.798 120.200 0.013 0.000 2.164 19 E HA -0.211 4.139 4.350 0.000 0.000 0.206 19 E C 0.444 177.039 176.600 -0.008 0.000 1.032 19 E CA 1.144 57.538 56.400 -0.009 0.000 0.832 19 E CB -1.439 28.238 29.700 -0.038 0.000 0.742 19 E HN 0.287 nan 8.360 nan 0.000 0.460 20 L N 2.344 123.556 121.223 -0.019 0.000 2.433 20 L HA 0.107 4.447 4.340 0.000 0.000 0.284 20 L C 1.411 178.384 176.870 0.171 0.000 1.120 20 L CA -0.554 54.282 54.840 -0.006 0.000 0.879 20 L CB 0.597 42.479 42.059 -0.295 0.000 1.232 20 L HN -0.080 nan 8.230 nan 0.000 0.454 21 K N 2.039 122.507 120.400 0.114 0.000 1.991 21 K HA -0.037 4.284 4.320 0.000 0.000 0.207 21 K C 0.427 177.108 176.600 0.135 0.000 1.045 21 K CA 1.037 57.390 56.287 0.110 0.000 0.937 21 K CB -0.263 32.272 32.500 0.059 0.000 0.720 21 K HN 0.699 nan 8.250 nan 0.000 0.438 22 D N -1.485 118.997 120.400 0.136 0.000 2.442 22 D HA 0.114 4.754 4.640 0.000 0.000 0.254 22 D C 0.319 176.734 176.300 0.191 0.000 1.069 22 D CA -0.651 53.419 54.000 0.117 0.000 1.017 22 D CB 0.929 41.769 40.800 0.066 0.000 1.172 22 D HN -0.180 nan 8.370 nan 0.000 0.561 23 S N -0.942 114.818 115.700 0.100 0.000 2.727 23 S HA 0.046 4.517 4.470 0.000 0.000 0.226 23 S C 1.024 175.706 174.600 0.137 0.000 0.963 23 S CA -0.088 58.166 58.200 0.090 0.000 0.950 23 S CB -0.727 62.462 63.200 -0.019 0.000 0.779 23 S HN 0.470 nan 8.310 nan 0.000 0.532 24 L N -0.248 121.051 121.223 0.128 0.000 2.470 24 L HA 0.212 4.552 4.340 0.000 0.000 0.219 24 L C 1.128 178.053 176.870 0.092 0.000 1.071 24 L CA 0.569 55.459 54.840 0.082 0.000 0.850 24 L CB -0.015 42.066 42.059 0.038 0.000 1.040 24 L HN 0.140 nan 8.230 nan 0.000 0.475 25 D N -0.755 119.727 120.400 0.136 0.000 2.312 25 D HA -0.159 4.482 4.640 0.000 0.000 0.211 25 D C 1.327 177.637 176.300 0.017 0.000 0.964 25 D CA 1.039 55.074 54.000 0.059 0.000 0.877 25 D CB 0.039 40.871 40.800 0.053 0.000 0.924 25 D HN 0.331 nan 8.370 nan 0.000 0.515 26 W N -0.058 121.247 121.300 0.008 0.000 3.003 26 W HA 0.127 4.788 4.660 0.001 0.000 0.257 26 W C 1.332 177.862 176.519 0.018 0.000 1.308 26 W CA 0.734 58.095 57.345 0.026 0.000 1.529 26 W CB 0.187 29.667 29.460 0.033 0.000 1.115 26 W HN -0.047 nan 8.180 nan 0.000 0.659 27 T N -4.170 110.485 114.554 0.168 0.000 3.170 27 T HA 0.216 4.566 4.350 0.000 0.000 0.288 27 T C 1.356 176.050 174.700 -0.009 0.000 0.992 27 T CA -0.474 61.675 62.100 0.081 0.000 0.909 27 T CB 0.071 68.983 68.868 0.073 0.000 1.133 27 T HN -0.028 nan 8.240 nan 0.000 0.530 28 R N 1.037 121.511 120.500 -0.043 0.000 2.140 28 R HA -0.214 4.126 4.340 0.000 0.000 0.250 28 R C 1.625 177.751 176.300 -0.289 0.000 1.150 28 R CA 2.104 58.112 56.100 -0.153 0.000 0.966 28 R CB -0.314 29.876 30.300 -0.184 0.000 0.869 28 R HN 0.569 nan 8.270 nan 0.000 0.445 29 H N -1.311 117.575 119.070 -0.307 0.000 2.544 29 H HA 0.109 4.665 4.556 0.000 0.000 0.269 29 H C 0.458 175.555 175.328 -0.385 0.000 0.970 29 H CA 0.747 56.503 56.048 -0.487 0.000 1.219 29 H CB 0.244 29.319 29.762 -1.145 0.000 1.421 29 H HN 0.288 nan 8.280 nan 0.000 0.555 30 N N -0.697 117.916 118.700 -0.145 0.000 2.758 30 N HA -0.253 4.487 4.740 0.000 0.000 0.248 30 N C -0.275 175.313 175.510 0.130 0.000 1.076 30 N CA 0.241 53.307 53.050 0.027 0.000 0.696 30 N CB -1.713 36.801 38.487 0.046 0.000 0.979 30 N HN 0.308 nan 8.380 nan 0.000 0.550 31 Y N -0.938 119.473 120.300 0.185 0.000 2.403 31 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 31 Y C 2.033 178.036 175.900 0.171 0.000 1.143 31 Y CA 1.369 59.565 58.100 0.159 0.000 1.257 31 Y CB -0.778 37.686 38.460 0.007 0.000 0.984 31 Y HN 0.555 nan 8.280 nan 0.000 0.550 32 Y N 0.989 121.412 120.300 0.204 0.000 2.315 32 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 32 Y C 1.590 177.561 175.900 0.118 0.000 1.154 32 Y CA 1.964 60.144 58.100 0.133 0.000 1.229 32 Y CB -0.078 38.431 38.460 0.080 0.000 0.980 32 Y HN 0.216 nan 8.280 nan 0.000 0.540 33 E N -1.780 118.464 120.200 0.074 0.000 2.434 33 E HA 0.017 4.367 4.350 0.000 0.000 0.207 33 E C 1.956 178.581 176.600 0.042 0.000 0.929 33 E CA 0.654 57.044 56.400 -0.016 0.000 1.001 33 E CB 0.322 30.079 29.700 0.095 0.000 1.016 33 E HN 0.454 nan 8.360 nan 0.000 0.502 34 S N -0.049 115.740 115.700 0.147 0.000 2.497 34 S HA 0.095 4.565 4.470 0.000 0.000 0.221 34 S C 0.463 175.188 174.600 0.207 0.000 1.037 34 S CA -0.484 57.818 58.200 0.171 0.000 0.920 34 S CB -0.073 63.257 63.200 0.217 0.000 0.800 34 S HN 0.112 nan 8.310 nan 0.000 0.505 35 F N 3.915 123.927 119.950 0.103 0.000 2.438 35 F HA 0.548 5.075 4.527 0.000 0.000 0.360 35 F C 0.545 176.312 175.800 -0.055 0.000 1.118 35 F CA -0.722 57.292 58.000 0.023 0.000 1.164 35 F CB 0.962 39.945 39.000 -0.028 0.000 1.131 35 F HN 0.157 nan 8.300 nan 0.000 0.527 36 S N 6.195 121.648 115.700 -0.412 0.000 2.549 36 S HA 0.285 4.755 4.470 0.000 0.000 0.279 36 S C 0.348 174.707 174.600 -0.403 0.000 1.321 36 S CA -0.492 57.511 58.200 -0.330 0.000 1.054 36 S CB 0.342 63.368 63.200 -0.290 0.000 0.899 36 S HN 0.804 nan 8.310 nan 0.000 0.497 37 L N 3.831 124.940 121.223 -0.189 0.000 3.168 37 L HA 0.273 4.614 4.340 0.000 0.000 0.277 37 L C 0.795 177.577 176.870 -0.146 0.000 1.245 37 L CA -0.287 54.468 54.840 -0.142 0.000 1.035 37 L CB 0.456 42.491 42.059 -0.040 0.000 1.399 37 L HN 0.627 nan 8.230 nan 0.000 0.580 38 S N 1.007 116.613 115.700 -0.157 0.000 2.549 38 S HA 0.160 4.631 4.470 0.000 0.000 0.283 38 S C -1.401 173.124 174.600 -0.125 0.000 1.320 38 S CA -0.867 57.255 58.200 -0.130 0.000 1.058 38 S CB 1.058 64.192 63.200 -0.110 0.000 0.882 38 S HN 0.023 nan 8.310 nan 0.000 0.498 39 P HA 0.091 nan 4.420 nan 0.000 0.226 39 P C 0.999 178.264 177.300 -0.058 0.000 1.153 39 P CA 0.739 63.781 63.100 -0.097 0.000 0.777 39 P CB 0.054 31.671 31.700 -0.138 0.000 0.794 40 A N 0.185 122.970 122.820 -0.059 0.000 2.067 40 A HA 0.007 4.328 4.320 0.000 0.000 0.219 40 A C 2.144 179.715 177.584 -0.022 0.000 1.158 40 A CA 1.591 53.608 52.037 -0.034 0.000 0.661 40 A CB -1.256 17.723 19.000 -0.035 0.000 0.801 40 A HN 0.205 nan 8.150 nan 0.000 0.452 41 A N -0.689 122.107 122.820 -0.041 0.000 2.169 41 A HA 0.358 4.679 4.320 0.000 0.000 0.212 41 A C 0.731 178.323 177.584 0.012 0.000 1.153 41 A CA 0.408 52.432 52.037 -0.021 0.000 0.756 41 A CB -0.243 18.715 19.000 -0.071 0.000 0.813 41 A HN 0.247 nan 8.150 nan 0.000 0.471 42 V N 1.418 121.329 119.914 -0.004 0.000 2.368 42 V HA 0.479 4.600 4.120 0.000 0.000 0.266 42 V C 0.668 176.795 176.094 0.056 0.000 1.045 42 V CA -0.437 61.876 62.300 0.022 0.000 0.899 42 V CB 0.334 32.158 31.823 0.002 0.000 1.006 42 V HN 0.456 nan 8.190 nan 0.000 0.470 43 A N 4.356 127.235 122.820 0.098 0.000 2.401 43 A HA 0.476 4.796 4.320 0.000 0.000 0.259 43 A C -0.034 177.604 177.584 0.090 0.000 1.103 43 A CA -0.252 51.844 52.037 0.099 0.000 0.789 43 A CB 0.337 19.418 19.000 0.135 0.000 1.035 43 A HN 0.803 nan 8.150 nan 0.000 0.491 44 D N 1.190 121.630 120.400 0.067 0.000 2.649 44 D HA 0.331 4.972 4.640 0.000 0.000 0.249 44 D C -0.906 175.422 176.300 0.046 0.000 1.112 44 D CA -0.342 53.690 54.000 0.054 0.000 0.850 44 D CB 1.177 42.001 40.800 0.039 0.000 1.399 44 D HN 0.566 nan 8.370 nan 0.000 0.503 45 N N 2.281 121.006 118.700 0.042 0.000 2.475 45 N HA 0.104 4.844 4.740 0.000 0.000 0.272 45 N C -1.498 174.027 175.510 0.026 0.000 1.482 45 N CA -0.299 52.774 53.050 0.040 0.000 0.863 45 N CB 0.209 38.730 38.487 0.056 0.000 1.400 45 N HN 0.024 nan 8.380 nan 0.000 0.489 46 V N 0.219 120.132 119.914 -0.002 0.000 2.513 46 V HA 0.327 4.447 4.120 0.000 0.000 0.299 46 V C 0.521 176.598 176.094 -0.028 0.000 1.035 46 V CA -0.894 61.389 62.300 -0.029 0.000 0.889 46 V CB 1.982 33.752 31.823 -0.089 0.000 0.988 46 V HN 0.292 nan 8.190 nan 0.000 0.440 47 E N 3.542 123.737 120.200 -0.009 0.000 2.437 47 E HA 0.120 4.470 4.350 0.000 0.000 0.263 47 E C -0.493 176.076 176.600 -0.052 0.000 1.030 47 E CA -0.255 56.147 56.400 0.004 0.000 0.934 47 E CB 0.522 30.267 29.700 0.074 0.000 0.943 47 E HN 0.393 nan 8.360 nan 0.000 0.444 48 R N 1.065 121.539 120.500 -0.043 0.000 2.589 48 R HA 0.639 4.979 4.340 0.000 0.000 0.293 48 R C -1.018 175.235 176.300 -0.078 0.000 0.963 48 R CA -0.740 55.313 56.100 -0.077 0.000 0.905 48 R CB 1.894 32.162 30.300 -0.053 0.000 1.144 48 R HN 0.501 nan 8.270 nan 0.000 0.459 49 A N 1.459 124.201 122.820 -0.130 0.000 2.414 49 A HA 0.341 4.662 4.320 0.000 0.000 0.306 49 A C -1.115 176.408 177.584 -0.102 0.000 1.054 49 A CA -0.694 51.274 52.037 -0.115 0.000 0.724 49 A CB 1.547 20.408 19.000 -0.231 0.000 1.267 49 A HN 0.540 nan 8.150 nan 0.000 0.418 50 D N 2.368 122.740 120.400 -0.047 0.000 2.347 50 D HA 0.455 5.095 4.640 0.000 0.000 0.235 50 D C 1.278 177.580 176.300 0.004 0.000 1.149 50 D CA 0.562 54.544 54.000 -0.030 0.000 0.850 50 D CB 1.606 42.399 40.800 -0.011 0.000 1.061 50 D HN 0.558 nan 8.370 nan 0.000 0.487 51 A N 4.267 127.095 122.820 0.012 0.000 2.076 51 A HA -0.132 4.188 4.320 0.000 0.000 0.220 51 A C 2.075 179.715 177.584 0.094 0.000 1.160 51 A CA 0.955 53.086 52.037 0.157 0.000 0.653 51 A CB -0.250 18.837 19.000 0.145 0.000 0.801 51 A HN 0.715 nan 8.150 nan 0.000 0.455 52 L N -1.326 119.909 121.223 0.021 0.000 2.492 52 L HA -0.046 4.294 4.340 0.000 0.000 0.223 52 L C 2.200 179.075 176.870 0.008 0.000 1.132 52 L CA 0.477 55.314 54.840 -0.005 0.000 0.850 52 L CB -0.181 41.865 42.059 -0.022 0.000 0.966 52 L HN 0.376 nan 8.230 nan 0.000 0.454 53 Q N -0.570 119.249 119.800 0.030 0.000 2.353 53 Q HA 0.201 4.541 4.340 0.000 0.000 0.240 53 Q C 0.260 176.298 176.000 0.063 0.000 0.868 53 Q CA 0.029 55.851 55.803 0.033 0.000 0.944 53 Q CB 0.826 29.581 28.738 0.028 0.000 1.104 53 Q HN 0.239 nan 8.270 nan 0.000 0.531 54 L N 3.193 124.481 121.223 0.109 0.000 2.315 54 L HA 0.127 4.467 4.340 0.000 0.000 0.283 54 L C 0.218 177.228 176.870 0.232 0.000 1.089 54 L CA -0.028 54.921 54.840 0.181 0.000 0.833 54 L CB 0.784 42.955 42.059 0.187 0.000 1.170 54 L HN 0.031 nan 8.230 nan 0.000 0.442 55 S N 3.051 118.847 115.700 0.160 0.000 2.614 55 S HA 0.242 4.713 4.470 0.000 0.000 0.265 55 S C 1.318 176.029 174.600 0.185 0.000 1.303 55 S CA -0.693 57.564 58.200 0.095 0.000 1.000 55 S CB 1.300 64.531 63.200 0.051 0.000 0.935 55 S HN 0.381 nan 8.310 nan 0.000 0.551 56 V N 1.901 121.846 119.914 0.051 0.000 2.407 56 V HA -0.169 3.951 4.120 0.000 0.000 0.248 56 V C 2.483 178.680 176.094 0.172 0.000 1.055 56 V CA 2.295 64.661 62.300 0.111 0.000 1.049 56 V CB -1.426 30.356 31.823 -0.069 0.000 0.662 56 V HN 0.904 nan 8.190 nan 0.000 0.455 57 E N 0.268 120.521 120.200 0.088 0.000 2.085 57 E HA -0.262 4.088 4.350 0.000 0.000 0.194 57 E C 2.197 178.843 176.600 0.076 0.000 0.994 57 E CA 1.635 58.074 56.400 0.066 0.000 0.801 57 E CB -0.252 29.468 29.700 0.033 0.000 0.743 57 E HN 0.697 nan 8.360 nan 0.000 0.453 58 E N -0.151 120.110 120.200 0.102 0.000 2.047 58 E HA -0.185 4.165 4.350 0.000 0.000 0.191 58 E C 1.829 178.494 176.600 0.108 0.000 0.987 58 E CA 0.794 57.244 56.400 0.083 0.000 0.799 58 E CB -0.148 29.613 29.700 0.102 0.000 0.752 58 E HN 0.266 nan 8.360 nan 0.000 0.449 59 F N 1.146 121.147 119.950 0.086 0.000 2.065 59 F HA -0.268 4.259 4.527 0.001 0.000 0.298 59 F C 2.022 177.841 175.800 0.032 0.000 1.112 59 F CA 1.612 59.645 58.000 0.055 0.000 1.212 59 F CB -0.586 38.326 39.000 -0.147 0.000 0.975 59 F HN -0.123 nan 8.300 nan 0.000 0.476 60 V N 0.637 120.514 119.914 -0.062 0.000 2.287 60 V HA -0.314 3.807 4.120 0.000 0.000 0.248 60 V C 2.329 178.316 176.094 -0.179 0.000 1.053 60 V CA 2.444 64.644 62.300 -0.167 0.000 1.027 60 V CB -0.822 31.026 31.823 0.041 0.000 0.646 60 V HN 0.388 nan 8.190 nan 0.000 0.447 61 E N -0.411 119.729 120.200 -0.100 0.000 2.047 61 E HA -0.155 4.196 4.350 0.000 0.000 0.191 61 E C 2.502 179.001 176.600 -0.167 0.000 0.987 61 E CA 0.906 57.251 56.400 -0.092 0.000 0.799 61 E CB -0.130 29.541 29.700 -0.050 0.000 0.752 61 E HN 0.421 nan 8.360 nan 0.000 0.449 62 R N -0.652 119.686 120.500 -0.269 0.000 2.161 62 R HA -0.012 4.328 4.340 0.000 0.000 0.213 62 R C 1.224 177.078 176.300 -0.744 0.000 1.055 62 R CA 0.980 56.787 56.100 -0.490 0.000 0.996 62 R CB 0.208 30.141 30.300 -0.610 0.000 0.901 62 R HN 0.302 nan 8.270 nan 0.000 0.456 63 Y N -0.572 119.527 120.300 -0.335 0.000 2.697 63 Y HA 0.135 4.685 4.550 0.001 0.000 0.268 63 Y C 2.298 177.999 175.900 -0.330 0.000 1.092 63 Y CA -0.046 57.832 58.100 -0.369 0.000 1.304 63 Y CB -0.362 37.729 38.460 -0.615 0.000 1.446 63 Y HN -0.066 nan 8.280 nan 0.000 0.491 64 E N 0.921 120.802 120.200 -0.531 0.000 2.051 64 E HA -0.248 4.102 4.350 0.000 0.000 0.192 64 E C 2.205 178.774 176.600 -0.051 0.000 0.991 64 E CA 1.397 57.650 56.400 -0.245 0.000 0.799 64 E CB 0.052 29.592 29.700 -0.267 0.000 0.748 64 E HN 0.114 nan 8.360 nan 0.000 0.449 65 R N 0.488 120.971 120.500 -0.027 0.000 2.083 65 R HA -0.073 4.267 4.340 0.000 0.000 0.237 65 R C -0.883 175.555 176.300 0.230 0.000 1.137 65 R CA 1.870 58.031 56.100 0.102 0.000 0.951 65 R CB -0.814 29.519 30.300 0.055 0.000 0.851 65 R HN 0.330 nan 8.270 nan 0.000 0.434 66 P HA 0.002 nan 4.420 nan 0.000 0.255 66 P C -0.908 176.632 177.300 0.401 0.000 1.301 66 P CA 0.001 63.239 63.100 0.231 0.000 0.817 66 P CB 0.000 31.759 31.700 0.097 0.000 1.259 67 Y N -0.909 119.526 120.300 0.225 0.000 3.225 67 Y HA -0.250 4.301 4.550 0.000 0.000 0.211 67 Y C 0.652 176.747 175.900 0.325 0.000 1.223 67 Y CA 0.711 59.003 58.100 0.320 0.000 1.284 67 Y CB -2.311 36.361 38.460 0.354 0.000 1.367 67 Y HN 0.139 nan 8.280 nan 0.000 0.566 68 K N 2.527 123.128 120.400 0.335 0.000 2.263 68 K HA 0.341 4.661 4.320 0.000 0.000 0.272 68 K C -2.517 174.172 176.600 0.150 0.000 1.033 68 K CA -2.028 54.404 56.287 0.241 0.000 0.884 68 K CB 1.157 33.794 32.500 0.228 0.000 1.107 68 K HN -0.059 nan 8.250 nan 0.000 0.460 69 P HA 0.067 nan 4.420 nan 0.000 0.274 69 P C -0.990 176.242 177.300 -0.112 0.000 1.231 69 P CA -0.463 62.407 63.100 -0.384 0.000 0.790 69 P CB 1.546 32.706 31.700 -0.900 0.000 0.951 70 V N 1.860 121.732 119.914 -0.070 0.000 3.232 70 V HA 0.378 4.498 4.120 0.000 0.000 0.303 70 V C -1.384 174.606 176.094 -0.173 0.000 1.311 70 V CA -0.886 61.314 62.300 -0.167 0.000 1.061 70 V CB 2.589 34.127 31.823 -0.475 0.000 1.085 70 V HN 0.216 nan 8.190 nan 0.000 0.447 71 V N 4.722 124.515 119.914 -0.200 0.000 2.384 71 V HA 0.531 4.652 4.120 0.000 0.000 0.287 71 V C -0.174 175.815 176.094 -0.176 0.000 1.020 71 V CA -0.448 61.741 62.300 -0.186 0.000 0.850 71 V CB 1.336 33.052 31.823 -0.179 0.000 0.987 71 V HN 0.674 nan 8.190 nan 0.000 0.436 72 L N 5.629 126.759 121.223 -0.156 0.000 2.343 72 L HA 0.618 4.958 4.340 0.000 0.000 0.275 72 L C -0.487 176.307 176.870 -0.127 0.000 1.056 72 L CA -0.415 54.320 54.840 -0.176 0.000 0.804 72 L CB 1.378 43.307 42.059 -0.216 0.000 1.203 72 L HN 0.395 nan 8.230 nan 0.000 0.440 73 L N 2.514 123.668 121.223 -0.115 0.000 2.342 73 L HA 0.492 4.833 4.340 0.000 0.000 0.271 73 L C 0.070 176.882 176.870 -0.097 0.000 1.008 73 L CA -0.819 53.962 54.840 -0.098 0.000 0.818 73 L CB 1.578 43.591 42.059 -0.076 0.000 1.296 73 L HN 0.673 nan 8.230 nan 0.000 0.427 74 N N 0.607 119.235 118.700 -0.120 0.000 2.800 74 N HA -0.209 4.531 4.740 0.000 0.000 0.250 74 N C 0.708 176.112 175.510 -0.176 0.000 1.078 74 N CA 1.127 54.095 53.050 -0.136 0.000 0.804 74 N CB -0.846 37.589 38.487 -0.087 0.000 1.135 74 N HN 0.843 nan 8.380 nan 0.000 0.565 75 A N -0.218 122.479 122.820 -0.205 0.000 2.208 75 A HA 0.003 4.323 4.320 0.000 0.000 0.209 75 A C 1.877 179.148 177.584 -0.521 0.000 1.161 75 A CA 0.849 52.753 52.037 -0.222 0.000 0.782 75 A CB 0.062 18.991 19.000 -0.118 0.000 0.816 75 A HN 0.440 nan 8.150 nan 0.000 0.477 76 Q N -0.627 118.745 119.800 -0.713 0.000 2.282 76 Q HA 0.067 4.408 4.340 0.000 0.000 0.206 76 Q C -0.111 175.379 176.000 -0.851 0.000 0.878 76 Q CA -0.299 54.664 55.803 -1.399 0.000 0.944 76 Q CB 0.301 28.406 28.738 -1.055 0.000 1.100 76 Q HN 0.582 nan 8.270 nan 0.000 0.509 77 E N 1.039 120.993 120.200 -0.411 0.000 3.025 77 E HA -0.048 4.302 4.350 0.000 0.000 0.248 77 E C 0.405 176.969 176.600 -0.061 0.000 0.938 77 E CA 1.370 57.662 56.400 -0.180 0.000 0.958 77 E CB -0.301 29.324 29.700 -0.125 0.000 0.898 77 E HN 0.402 nan 8.360 nan 0.000 0.537 78 G N 3.928 112.737 108.800 0.014 0.000 2.326 78 G HA2 -0.236 3.725 3.960 0.000 0.000 0.286 78 G HA3 -0.236 3.725 3.960 0.000 0.000 0.286 78 G C -0.919 174.152 174.900 0.286 0.000 1.096 78 G CA -0.035 45.129 45.100 0.107 0.000 1.003 78 G HN 0.332 nan 8.290 nan 0.000 0.503 79 W N 0.445 121.714 121.300 -0.051 0.000 2.471 79 W HA 0.602 5.262 4.660 0.000 0.000 0.318 79 W C 1.428 177.880 176.519 -0.112 0.000 1.034 79 W CA -0.792 56.507 57.345 -0.077 0.000 1.224 79 W CB 1.336 30.746 29.460 -0.083 0.000 1.335 79 W HN 0.456 nan 8.180 nan 0.000 0.452 80 S N 1.721 117.441 115.700 0.033 0.000 2.419 80 S HA -0.181 4.289 4.470 0.000 0.000 0.233 80 S C 1.933 176.470 174.600 -0.105 0.000 1.016 80 S CA 1.173 59.360 58.200 -0.021 0.000 0.974 80 S CB -0.372 62.808 63.200 -0.032 0.000 0.786 80 S HN 0.500 nan 8.310 nan 0.000 0.492 81 A N 1.424 124.043 122.820 -0.335 0.000 2.084 81 A HA -0.220 4.100 4.320 0.000 0.000 0.221 81 A C 2.255 179.741 177.584 -0.165 0.000 1.161 81 A CA 1.744 53.322 52.037 -0.765 0.000 0.653 81 A CB -1.005 17.006 19.000 -1.650 0.000 0.802 81 A HN 0.695 nan 8.150 nan 0.000 0.457 82 Q N -1.067 118.730 119.800 -0.005 0.000 2.152 82 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 82 Q C 1.577 177.633 176.000 0.094 0.000 0.985 82 Q CA 2.179 58.024 55.803 0.071 0.000 0.863 82 Q CB 0.015 28.790 28.738 0.062 0.000 0.904 82 Q HN 0.783 nan 8.270 nan 0.000 0.422 83 E N -0.891 119.359 120.200 0.082 0.000 2.306 83 E HA 0.055 4.406 4.350 0.000 0.000 0.201 83 E C 1.400 178.093 176.600 0.155 0.000 0.874 83 E CA 0.277 56.741 56.400 0.107 0.000 0.972 83 E CB 0.240 29.988 29.700 0.079 0.000 0.957 83 E HN 0.085 nan 8.360 nan 0.000 0.492 84 K N -0.136 120.353 120.400 0.148 0.000 2.442 84 K HA -0.074 4.247 4.320 0.000 0.000 0.198 84 K C -0.392 176.504 176.600 0.494 0.000 1.044 84 K CA 0.571 57.007 56.287 0.249 0.000 0.948 84 K CB 0.097 32.719 32.500 0.203 0.000 0.762 84 K HN 0.115 nan 8.250 nan 0.000 0.472 85 W N 2.155 123.545 121.300 0.150 0.000 2.296 85 W HA 0.185 4.845 4.660 0.000 0.000 0.333 85 W C -0.076 176.519 176.519 0.126 0.000 0.931 85 W CA -0.817 56.623 57.345 0.158 0.000 1.538 85 W CB -0.004 29.573 29.460 0.195 0.000 1.417 85 W HN -0.094 nan 8.180 nan 0.000 0.380 86 T N -2.001 112.727 114.554 0.291 0.000 2.864 86 T HA 0.427 4.778 4.350 0.000 0.000 0.299 86 T C 0.787 175.568 174.700 0.135 0.000 1.166 86 T CA -0.830 61.381 62.100 0.185 0.000 1.007 86 T CB 1.449 70.408 68.868 0.153 0.000 1.219 86 T HN 0.069 nan 8.240 nan 0.000 0.506 87 L N 0.476 121.758 121.223 0.098 0.000 2.079 87 L HA -0.097 4.243 4.340 0.000 0.000 0.210 87 L C 2.876 179.794 176.870 0.079 0.000 1.081 87 L CA 1.634 56.520 54.840 0.076 0.000 0.752 87 L CB -0.463 41.634 42.059 0.063 0.000 0.896 87 L HN 0.810 nan 8.230 nan 0.000 0.433 88 E N -0.146 120.103 120.200 0.082 0.000 2.001 88 E HA -0.201 4.149 4.350 0.000 0.000 0.193 88 E C 2.259 178.914 176.600 0.091 0.000 0.994 88 E CA 0.960 57.405 56.400 0.076 0.000 0.815 88 E CB -0.138 29.603 29.700 0.068 0.000 0.770 88 E HN 0.415 nan 8.360 nan 0.000 0.453 89 R N 0.531 121.097 120.500 0.111 0.000 2.133 89 R HA -0.170 4.170 4.340 0.000 0.000 0.247 89 R C 2.472 178.874 176.300 0.169 0.000 1.151 89 R CA 1.063 57.243 56.100 0.133 0.000 0.971 89 R CB -0.444 29.954 30.300 0.163 0.000 0.866 89 R HN 0.199 nan 8.270 nan 0.000 0.447 90 L N 0.465 121.795 121.223 0.180 0.000 2.131 90 L HA -0.095 4.245 4.340 0.000 0.000 0.206 90 L C 2.569 179.559 176.870 0.200 0.000 1.087 90 L CA 1.083 56.056 54.840 0.221 0.000 0.767 90 L CB -0.218 41.888 42.059 0.079 0.000 0.917 90 L HN 0.096 nan 8.230 nan 0.000 0.441 91 K N 0.217 120.686 120.400 0.114 0.000 2.217 91 K HA -0.199 4.121 4.320 0.000 0.000 0.202 91 K C 2.217 178.863 176.600 0.077 0.000 1.051 91 K CA 0.920 57.258 56.287 0.086 0.000 0.952 91 K CB 0.194 32.729 32.500 0.059 0.000 0.736 91 K HN 0.121 nan 8.250 nan 0.000 0.453 92 R N 0.938 121.481 120.500 0.072 0.000 2.051 92 R HA -0.061 4.280 4.340 0.000 0.000 0.225 92 R C 2.096 178.386 176.300 -0.017 0.000 1.155 92 R CA 1.622 57.740 56.100 0.029 0.000 0.945 92 R CB -0.220 30.097 30.300 0.028 0.000 0.840 92 R HN -0.075 nan 8.270 nan 0.000 0.432 93 K N -1.098 119.277 120.400 -0.042 0.000 2.442 93 K HA -0.159 4.161 4.320 0.000 0.000 0.199 93 K C 0.070 176.280 176.600 -0.651 0.000 1.044 93 K CA 1.390 57.493 56.287 -0.307 0.000 0.941 93 K CB 0.145 32.470 32.500 -0.292 0.000 0.759 93 K HN 0.411 nan 8.250 nan 0.000 0.472 94 Y N -1.571 118.756 120.300 0.044 0.000 2.767 94 Y HA 0.236 4.787 4.550 0.000 0.000 0.254 94 Y C 1.224 177.168 175.900 0.074 0.000 1.133 94 Y CA -0.734 57.414 58.100 0.080 0.000 1.225 94 Y CB 0.195 38.750 38.460 0.159 0.000 1.312 94 Y HN -0.100 nan 8.280 nan 0.000 0.560 95 R N 1.497 122.063 120.500 0.109 0.000 2.224 95 R HA -0.273 4.067 4.340 0.000 0.000 0.255 95 R C 0.551 176.857 176.300 0.011 0.000 1.130 95 R CA 2.497 58.623 56.100 0.043 0.000 0.957 95 R CB -0.168 30.130 30.300 -0.004 0.000 0.907 95 R HN 0.346 nan 8.270 nan 0.000 0.446 96 N N 0.439 119.146 118.700 0.012 0.000 2.251 96 N HA 0.000 4.740 4.740 0.000 0.000 0.217 96 N C -0.489 175.038 175.510 0.028 0.000 1.124 96 N CA 0.077 53.116 53.050 -0.019 0.000 0.843 96 N CB 0.746 39.212 38.487 -0.035 0.000 1.024 96 N HN 0.227 nan 8.380 nan 0.000 0.501 97 Q N 0.976 120.843 119.800 0.113 0.000 2.259 97 Q HA 0.274 4.614 4.340 0.000 0.000 0.249 97 Q C -0.165 175.891 176.000 0.095 0.000 0.914 97 Q CA 0.238 56.092 55.803 0.085 0.000 0.904 97 Q CB 1.264 30.087 28.738 0.141 0.000 1.213 97 Q HN -0.061 nan 8.270 nan 0.000 0.428 98 K N 2.365 122.726 120.400 -0.066 0.000 2.183 98 K HA 0.404 4.724 4.320 0.000 0.000 0.274 98 K C -0.843 175.608 176.600 -0.248 0.000 1.009 98 K CA -0.225 56.044 56.287 -0.031 0.000 0.888 98 K CB 0.832 33.314 32.500 -0.030 0.000 1.078 98 K HN 0.454 nan 8.250 nan 0.000 0.459 99 F N 1.522 121.402 119.950 -0.118 0.000 2.508 99 F HA 0.304 4.831 4.527 0.000 0.000 0.325 99 F C 0.599 176.259 175.800 -0.232 0.000 1.090 99 F CA -0.959 56.931 58.000 -0.184 0.000 0.945 99 F CB 1.640 40.512 39.000 -0.214 0.000 1.156 99 F HN 0.270 nan 8.300 nan 0.000 0.463 100 K N 1.696 122.016 120.400 -0.133 0.000 2.350 100 K HA 0.286 4.606 4.320 0.000 0.000 0.279 100 K C 0.040 176.316 176.600 -0.540 0.000 1.027 100 K CA -0.140 55.961 56.287 -0.310 0.000 0.969 100 K CB 0.469 32.755 32.500 -0.356 0.000 0.954 100 K HN 0.953 nan 8.250 nan 0.000 0.474 101 C N 1.183 120.162 119.300 -0.536 0.000 3.596 101 C HA 0.631 5.091 4.460 0.000 0.000 0.268 101 C C 0.354 175.113 174.990 -0.385 0.000 1.912 101 C CA -0.101 58.583 59.018 -0.556 0.000 1.721 101 C CB -0.734 26.864 27.740 -0.237 0.000 3.328 101 C HN 0.879 nan 8.230 nan 0.000 0.500 102 G N 0.168 108.751 108.800 -0.362 0.000 2.315 102 G HA2 0.516 4.477 3.960 0.000 0.000 0.294 102 G HA3 0.516 4.477 3.960 0.000 0.000 0.294 102 G C -2.412 172.545 174.900 0.095 0.000 1.300 102 G CA -0.471 44.656 45.100 0.045 0.000 0.843 102 G HN 0.263 nan 8.290 nan 0.000 0.527 103 E N 0.161 120.444 120.200 0.138 0.000 2.308 103 E HA 0.376 4.726 4.350 0.000 0.000 0.275 103 E C -1.079 175.568 176.600 0.078 0.000 0.890 103 E CA -0.887 55.583 56.400 0.117 0.000 0.754 103 E CB 2.329 32.118 29.700 0.148 0.000 1.207 103 E HN 0.679 nan 8.360 nan 0.000 0.426 104 D N 1.187 121.624 120.400 0.061 0.000 2.414 104 D HA 0.041 4.682 4.640 0.000 0.000 0.259 104 D C 0.568 176.874 176.300 0.009 0.000 1.269 104 D CA -0.341 53.675 54.000 0.027 0.000 1.028 104 D CB 0.503 41.305 40.800 0.003 0.000 1.093 104 D HN 0.209 nan 8.370 nan 0.000 0.545 105 N N -0.743 117.947 118.700 -0.016 0.000 2.515 105 N HA -0.061 4.679 4.740 0.000 0.000 0.185 105 N C -0.142 175.334 175.510 -0.057 0.000 1.109 105 N CA 0.478 53.513 53.050 -0.025 0.000 0.903 105 N CB -0.054 38.419 38.487 -0.024 0.000 0.969 105 N HN 0.423 nan 8.380 nan 0.000 0.450 106 D N -0.889 119.444 120.400 -0.112 0.000 2.340 106 D HA 0.204 4.845 4.640 0.000 0.000 0.217 106 D C 1.346 177.544 176.300 -0.169 0.000 1.081 106 D CA 0.267 54.133 54.000 -0.225 0.000 0.842 106 D CB 0.174 40.708 40.800 -0.444 0.000 0.934 106 D HN 0.227 nan 8.370 nan 0.000 0.511 107 G N 0.060 108.861 108.800 0.001 0.000 2.267 107 G HA2 -0.344 3.616 3.960 0.000 0.000 0.257 107 G HA3 -0.344 3.616 3.960 0.000 0.000 0.257 107 G C 0.270 175.353 174.900 0.304 0.000 0.998 107 G CA -0.089 45.096 45.100 0.143 0.000 0.620 107 G HN 0.464 nan 8.290 nan 0.000 0.529 108 Y N 1.673 121.987 120.300 0.023 0.000 2.379 108 Y HA 0.396 4.947 4.550 0.000 0.000 0.337 108 Y C 1.568 177.479 175.900 0.018 0.000 1.238 108 Y CA -0.412 57.700 58.100 0.019 0.000 1.405 108 Y CB 0.633 39.100 38.460 0.011 0.000 1.310 108 Y HN 0.181 nan 8.280 nan 0.000 0.569 109 S N 0.943 116.734 115.700 0.151 0.000 2.598 109 S HA 0.197 4.667 4.470 0.000 0.000 0.256 109 S C -0.481 174.145 174.600 0.043 0.000 1.350 109 S CA -0.483 57.754 58.200 0.062 0.000 0.984 109 S CB 0.646 63.842 63.200 -0.007 0.000 0.930 109 S HN 0.379 nan 8.310 nan 0.000 0.577 110 V N 1.994 121.896 119.914 -0.020 0.000 2.577 110 V HA 0.386 4.506 4.120 0.000 0.000 0.294 110 V C -0.544 175.510 176.094 -0.067 0.000 1.052 110 V CA -0.633 61.652 62.300 -0.025 0.000 0.891 110 V CB 1.404 33.217 31.823 -0.018 0.000 1.017 110 V HN 0.740 nan 8.190 nan 0.000 0.436 111 K N 5.519 125.897 120.400 -0.038 0.000 2.400 111 K HA 0.970 5.290 4.320 0.000 0.000 0.246 111 K C -0.820 175.797 176.600 0.027 0.000 0.995 111 K CA -0.986 55.283 56.287 -0.030 0.000 0.840 111 K CB 2.914 35.387 32.500 -0.045 0.000 1.293 111 K HN 0.747 nan 8.250 nan 0.000 0.445 112 M N -1.199 118.449 119.600 0.080 0.000 2.471 112 M HA 0.417 4.897 4.480 0.000 0.000 0.284 112 M C -1.542 174.878 176.300 0.199 0.000 1.203 112 M CA -1.086 54.308 55.300 0.158 0.000 0.915 112 M CB 1.825 34.535 32.600 0.183 0.000 1.734 112 M HN 0.232 nan 8.290 nan 0.000 0.485 113 K N 1.440 121.945 120.400 0.175 0.000 2.527 113 K HA 0.003 4.323 4.320 0.000 0.000 0.278 113 K C 0.674 177.347 176.600 0.123 0.000 0.981 113 K CA -0.016 56.319 56.287 0.080 0.000 1.009 113 K CB 0.475 32.864 32.500 -0.184 0.000 0.895 113 K HN 0.785 nan 8.250 nan 0.000 0.493 114 M N 4.128 123.825 119.600 0.160 0.000 2.144 114 M HA -0.236 4.244 4.480 0.000 0.000 0.260 114 M C 1.820 178.169 176.300 0.082 0.000 1.067 114 M CA 1.843 57.192 55.300 0.082 0.000 1.095 114 M CB -0.271 32.337 32.600 0.014 0.000 1.365 114 M HN 0.601 nan 8.290 nan 0.000 0.406 115 K N -1.788 118.604 120.400 -0.014 0.000 2.147 115 K HA -0.196 4.125 4.320 0.000 0.000 0.205 115 K C 1.525 178.158 176.600 0.054 0.000 1.049 115 K CA 1.663 57.925 56.287 -0.042 0.000 0.936 115 K CB -0.845 31.554 32.500 -0.168 0.000 0.722 115 K HN 0.307 nan 8.250 nan 0.000 0.446 116 Y N 0.095 120.447 120.300 0.085 0.000 2.243 116 Y HA -0.096 4.454 4.550 0.000 0.000 0.293 116 Y C 2.435 178.380 175.900 0.074 0.000 1.124 116 Y CA 0.026 58.163 58.100 0.062 0.000 1.159 116 Y CB -1.105 37.384 38.460 0.047 0.000 1.008 116 Y HN 0.071 nan 8.280 nan 0.000 0.527 117 Y N 0.630 121.050 120.300 0.200 0.000 2.114 117 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 117 Y C 2.231 178.228 175.900 0.161 0.000 1.165 117 Y CA 1.659 59.853 58.100 0.158 0.000 1.148 117 Y CB -0.691 37.805 38.460 0.059 0.000 0.972 117 Y HN 0.038 nan 8.280 nan 0.000 0.504 118 I N 0.049 120.700 120.570 0.134 0.000 2.567 118 I HA -0.257 3.913 4.170 0.000 0.000 0.257 118 I C 1.987 178.100 176.117 -0.007 0.000 1.184 118 I CA 1.416 62.745 61.300 0.050 0.000 1.451 118 I CB -0.390 37.660 38.000 0.084 0.000 1.089 118 I HN 0.404 nan 8.210 nan 0.000 0.441 119 E N -0.012 120.211 120.200 0.038 0.000 2.122 119 E HA -0.199 4.152 4.350 0.000 0.000 0.190 119 E C 1.983 178.571 176.600 -0.020 0.000 0.977 119 E CA 0.792 57.210 56.400 0.030 0.000 0.820 119 E CB -0.089 29.668 29.700 0.095 0.000 0.770 119 E HN 0.483 nan 8.360 nan 0.000 0.462 120 Y N 1.470 121.662 120.300 -0.181 0.000 2.114 120 Y HA -0.182 4.368 4.550 0.000 0.000 0.284 120 Y C 2.135 177.875 175.900 -0.267 0.000 1.143 120 Y CA 1.546 59.496 58.100 -0.249 0.000 1.135 120 Y CB -0.256 37.995 38.460 -0.347 0.000 0.980 120 Y HN -0.094 nan 8.280 nan 0.000 0.499 121 M N 0.124 119.400 119.600 -0.541 0.000 2.195 121 M HA -0.242 4.238 4.480 0.000 0.000 0.260 121 M C 1.402 177.515 176.300 -0.311 0.000 1.066 121 M CA 2.030 57.028 55.300 -0.504 0.000 1.089 121 M CB -0.325 32.106 32.600 -0.281 0.000 1.377 121 M HN 0.416 nan 8.290 nan 0.000 0.411 122 E N -1.017 119.060 120.200 -0.206 0.000 2.479 122 E HA -0.022 4.328 4.350 0.000 0.000 0.193 122 E C 1.676 178.200 176.600 -0.126 0.000 1.049 122 E CA 0.799 57.126 56.400 -0.121 0.000 0.870 122 E CB 0.236 29.900 29.700 -0.059 0.000 0.944 122 E HN 0.512 nan 8.360 nan 0.000 0.492 123 S N -0.407 115.180 115.700 -0.188 0.000 2.731 123 S HA -0.016 4.454 4.470 0.000 0.000 0.244 123 S C 1.228 175.682 174.600 -0.244 0.000 1.084 123 S CA -0.100 58.000 58.200 -0.166 0.000 0.877 123 S CB 0.057 63.190 63.200 -0.112 0.000 0.798 123 S HN 0.055 nan 8.310 nan 0.000 0.496 124 T N 1.821 116.160 114.554 -0.357 0.000 2.923 124 T HA 0.069 4.419 4.350 0.000 0.000 0.320 124 T C 0.505 174.997 174.700 -0.346 0.000 1.074 124 T CA 0.560 62.427 62.100 -0.388 0.000 1.131 124 T CB 0.182 68.557 68.868 -0.821 0.000 1.058 124 T HN 0.505 nan 8.240 nan 0.000 0.535 125 R N 1.451 121.784 120.500 -0.277 0.000 2.549 125 R HA 0.152 4.493 4.340 0.000 0.000 0.399 125 R C -0.419 175.858 176.300 -0.038 0.000 0.964 125 R CA -0.553 55.317 56.100 -0.384 0.000 1.173 125 R CB 0.547 30.514 30.300 -0.555 0.000 1.535 125 R HN 0.622 nan 8.270 nan 0.000 0.551 126 D N 1.640 122.092 120.400 0.085 0.000 2.478 126 D HA -0.078 4.563 4.640 0.000 0.000 0.234 126 D C 0.634 177.080 176.300 0.243 0.000 1.154 126 D CA 0.657 54.826 54.000 0.282 0.000 0.874 126 D CB 0.847 41.968 40.800 0.536 0.000 1.198 126 D HN 0.020 nan 8.370 nan 0.000 0.455 127 D N 0.254 120.790 120.400 0.226 0.000 2.078 127 D HA -0.137 4.503 4.640 0.000 0.000 0.193 127 D C 0.741 177.173 176.300 0.221 0.000 0.990 127 D CA 1.242 55.382 54.000 0.234 0.000 0.827 127 D CB 0.048 40.931 40.800 0.138 0.000 0.975 127 D HN 0.166 nan 8.370 nan 0.000 0.451 128 S N 1.051 116.850 115.700 0.165 0.000 2.426 128 S HA 0.364 4.834 4.470 0.000 0.000 0.236 128 S C -2.685 172.058 174.600 0.240 0.000 1.368 128 S CA -1.636 56.641 58.200 0.128 0.000 1.154 128 S CB 0.793 64.022 63.200 0.048 0.000 1.037 128 S HN -0.226 nan 8.310 nan 0.000 0.481 129 P HA 0.105 nan 4.420 nan 0.000 0.267 129 P C -0.475 177.143 177.300 0.530 0.000 1.200 129 P CA -0.254 63.121 63.100 0.457 0.000 0.772 129 P CB 0.434 32.303 31.700 0.283 0.000 0.855 130 L N 3.283 124.878 121.223 0.619 0.000 2.426 130 L HA 0.217 4.557 4.340 0.000 0.000 0.271 130 L C 0.288 177.497 176.870 0.565 0.000 1.169 130 L CA -0.019 55.087 54.840 0.444 0.000 0.836 130 L CB -0.213 41.983 42.059 0.229 0.000 1.112 130 L HN 0.501 nan 8.230 nan 0.000 0.465 131 Y N 0.868 121.376 120.300 0.347 0.000 2.605 131 Y HA 0.674 5.224 4.550 0.000 0.000 0.343 131 Y C -0.520 175.405 175.900 0.041 0.000 1.036 131 Y CA -1.518 56.744 58.100 0.269 0.000 1.065 131 Y CB 0.820 39.387 38.460 0.177 0.000 1.288 131 Y HN 0.228 nan 8.280 nan 0.000 0.481 132 I N 3.264 123.730 120.570 -0.174 0.000 2.396 132 I HA 0.167 4.338 4.170 0.000 0.000 0.289 132 I C -0.915 175.182 176.117 -0.033 0.000 1.056 132 I CA -0.277 60.816 61.300 -0.345 0.000 1.365 132 I CB 0.220 37.923 38.000 -0.495 0.000 1.407 132 I HN 0.674 nan 8.210 nan 0.000 0.509 133 F N 2.691 122.599 119.950 -0.070 0.000 2.566 133 F HA 0.445 4.973 4.527 0.001 0.000 0.347 133 F C -0.381 175.571 175.800 0.253 0.000 1.515 133 F CA -1.276 56.776 58.000 0.087 0.000 1.103 133 F CB -0.384 38.616 39.000 -0.001 0.000 1.385 133 F HN 0.240 nan 8.300 nan 0.000 0.560 134 D N 1.305 121.804 120.400 0.166 0.000 2.390 134 D HA 0.266 4.906 4.640 0.000 0.000 0.249 134 D C 0.999 177.446 176.300 0.245 0.000 1.144 134 D CA 0.465 54.550 54.000 0.141 0.000 0.880 134 D CB 1.478 42.368 40.800 0.150 0.000 1.182 134 D HN 0.400 nan 8.370 nan 0.000 0.451 135 S N 0.541 116.291 115.700 0.084 0.000 2.559 135 S HA 0.004 4.474 4.470 0.000 0.000 0.226 135 S C 1.174 175.637 174.600 -0.229 0.000 1.030 135 S CA 0.094 58.174 58.200 -0.200 0.000 0.956 135 S CB 0.035 62.878 63.200 -0.595 0.000 0.900 135 S HN 0.320 nan 8.310 nan 0.000 0.510 136 S N 1.026 116.621 115.700 -0.174 0.000 2.572 136 S HA 0.152 4.622 4.470 0.000 0.000 0.228 136 S C 1.314 175.714 174.600 -0.334 0.000 0.963 136 S CA -0.390 57.646 58.200 -0.274 0.000 0.939 136 S CB -1.121 61.917 63.200 -0.270 0.000 0.804 136 S HN 0.669 nan 8.310 nan 0.000 0.480 137 Y N 0.768 120.886 120.300 -0.304 0.000 2.569 137 Y HA 0.319 4.869 4.550 0.000 0.000 0.293 137 Y C 1.779 177.604 175.900 -0.126 0.000 1.144 137 Y CA 0.208 58.141 58.100 -0.278 0.000 1.321 137 Y CB -1.088 37.213 38.460 -0.265 0.000 0.982 137 Y HN 0.237 nan 8.280 nan 0.000 0.558 138 G N 0.192 108.577 108.800 -0.693 0.000 2.492 138 G HA2 -0.063 3.897 3.960 0.000 0.000 0.214 138 G HA3 -0.063 3.897 3.960 0.000 0.000 0.214 138 G C 1.042 175.842 174.900 -0.166 0.000 1.147 138 G CA 0.274 45.102 45.100 -0.454 0.000 0.809 138 G HN 0.388 nan 8.290 nan 0.000 0.533 139 E N 0.133 120.285 120.200 -0.079 0.000 2.479 139 E HA 0.161 4.511 4.350 0.000 0.000 0.193 139 E C -0.376 176.261 176.600 0.062 0.000 1.049 139 E CA -0.013 56.394 56.400 0.011 0.000 0.870 139 E CB 0.230 29.944 29.700 0.024 0.000 0.944 139 E HN 0.436 nan 8.360 nan 0.000 0.492 140 H N -0.578 118.420 119.070 -0.120 0.000 2.511 140 H HA 0.205 4.762 4.556 0.000 0.000 0.328 140 H C -1.733 173.554 175.328 -0.068 0.000 1.044 140 H CA -2.546 53.444 56.048 -0.096 0.000 1.212 140 H CB 1.224 30.913 29.762 -0.120 0.000 1.428 140 H HN -0.140 nan 8.280 nan 0.000 0.483 141 P HA -0.330 nan 4.420 nan 0.000 0.221 141 P C 1.185 178.500 177.300 0.026 0.000 1.160 141 P CA 2.002 65.102 63.100 0.001 0.000 0.933 141 P CB 0.433 32.118 31.700 -0.026 0.000 0.793 142 K N -1.104 119.316 120.400 0.035 0.000 2.103 142 K HA -0.018 4.302 4.320 0.000 0.000 0.204 142 K C 2.203 178.877 176.600 0.123 0.000 1.052 142 K CA 1.090 57.404 56.287 0.046 0.000 0.945 142 K CB -0.292 32.225 32.500 0.028 0.000 0.722 142 K HN 0.196 nan 8.250 nan 0.000 0.443 143 R N 0.705 121.274 120.500 0.115 0.000 2.153 143 R HA 0.070 4.410 4.340 0.000 0.000 0.218 143 R C 2.214 178.624 176.300 0.183 0.000 1.072 143 R CA 0.307 56.496 56.100 0.149 0.000 0.990 143 R CB -0.064 30.194 30.300 -0.070 0.000 0.889 143 R HN 0.142 nan 8.270 nan 0.000 0.452 144 R N 1.045 121.614 120.500 0.115 0.000 2.174 144 R HA -0.193 4.148 4.340 0.000 0.000 0.253 144 R C 1.762 178.149 176.300 0.145 0.000 1.165 144 R CA 1.251 57.403 56.100 0.087 0.000 0.984 144 R CB -0.297 30.025 30.300 0.036 0.000 0.873 144 R HN 0.177 nan 8.270 nan 0.000 0.456 145 K N 0.832 121.342 120.400 0.183 0.000 2.520 145 K HA -0.104 4.217 4.320 0.000 0.000 0.197 145 K C 1.895 178.665 176.600 0.284 0.000 1.043 145 K CA 0.688 57.098 56.287 0.206 0.000 0.944 145 K CB -0.069 32.547 32.500 0.194 0.000 0.770 145 K HN 0.262 nan 8.250 nan 0.000 0.480 146 L N 0.294 121.699 121.223 0.303 0.000 2.109 146 L HA -0.142 4.198 4.340 0.000 0.000 0.207 146 L C 2.024 179.157 176.870 0.439 0.000 1.086 146 L CA 0.730 55.770 54.840 0.334 0.000 0.760 146 L CB -0.270 41.806 42.059 0.027 0.000 0.910 146 L HN 0.163 nan 8.230 nan 0.000 0.437 147 L N -0.233 121.198 121.223 0.347 0.000 2.263 147 L HA -0.237 4.104 4.340 0.000 0.000 0.216 147 L C 2.187 178.979 176.870 -0.130 0.000 1.111 147 L CA 1.170 56.070 54.840 0.101 0.000 0.773 147 L CB -0.507 41.560 42.059 0.014 0.000 0.906 147 L HN 0.353 nan 8.230 nan 0.000 0.439 148 E N -0.396 119.806 120.200 0.003 0.000 2.358 148 E HA -0.125 4.225 4.350 0.000 0.000 0.195 148 E C 0.843 177.388 176.600 -0.092 0.000 1.010 148 E CA 0.538 56.905 56.400 -0.054 0.000 0.856 148 E CB 0.039 29.747 29.700 0.013 0.000 0.795 148 E HN 0.538 nan 8.360 nan 0.000 0.504 149 D N -0.063 120.314 120.400 -0.039 0.000 2.340 149 D HA 0.014 4.655 4.640 0.000 0.000 0.220 149 D C 0.008 176.049 176.300 -0.432 0.000 1.039 149 D CA 0.446 54.328 54.000 -0.196 0.000 0.866 149 D CB 0.165 40.813 40.800 -0.254 0.000 0.913 149 D HN 0.254 nan 8.370 nan 0.000 0.523 150 Y N -0.513 119.391 120.300 -0.661 0.000 2.713 150 Y HA 0.454 5.004 4.550 0.000 0.000 0.335 150 Y C -1.687 173.719 175.900 -0.822 0.000 1.222 150 Y CA -1.653 55.618 58.100 -1.381 0.000 1.061 150 Y CB 0.973 38.391 38.460 -1.737 0.000 1.314 150 Y HN -0.240 nan 8.280 nan 0.000 0.453 151 K N 1.064 120.961 120.400 -0.837 0.000 2.498 151 K HA 0.717 5.037 4.320 0.000 0.000 0.254 151 K C -1.846 174.843 176.600 0.148 0.000 0.933 151 K CA -1.095 55.029 56.287 -0.273 0.000 0.806 151 K CB 2.562 35.004 32.500 -0.097 0.000 1.301 151 K HN 0.591 nan 8.250 nan 0.000 0.432 152 V N 3.518 123.525 119.914 0.155 0.000 2.557 152 V HA 0.048 4.168 4.120 0.000 0.000 0.301 152 V C -1.934 174.149 176.094 -0.018 0.000 1.026 152 V CA -0.738 61.665 62.300 0.171 0.000 1.137 152 V CB 0.007 31.981 31.823 0.250 0.000 0.917 152 V HN 0.754 nan 8.190 nan 0.000 0.484 153 P HA 0.055 nan 4.420 nan 0.000 0.267 153 P C 0.782 177.817 177.300 -0.443 0.000 1.200 153 P CA -0.257 62.696 63.100 -0.246 0.000 0.772 153 P CB 0.392 31.969 31.700 -0.204 0.000 0.855 154 K N 1.713 121.762 120.400 -0.586 0.000 2.173 154 K HA -0.209 4.111 4.320 0.000 0.000 0.207 154 K C 1.238 177.352 176.600 -0.810 0.000 1.046 154 K CA 1.884 57.783 56.287 -0.647 0.000 0.929 154 K CB -0.866 31.215 32.500 -0.698 0.000 0.720 154 K HN 0.244 nan 8.250 nan 0.000 0.453 155 F N 0.866 120.255 119.950 -0.934 0.000 2.269 155 F HA -0.006 4.521 4.527 0.000 0.000 0.301 155 F C 0.919 175.936 175.800 -1.305 0.000 1.082 155 F CA 0.706 57.892 58.000 -1.357 0.000 1.360 155 F CB -0.328 37.203 39.000 -2.448 0.000 1.041 155 F HN -0.056 nan 8.300 nan 0.000 0.512 156 F N -0.977 118.726 119.950 -0.411 0.000 2.879 156 F HA 0.265 4.792 4.527 0.000 0.000 0.354 156 F C 1.267 176.882 175.800 -0.307 0.000 1.291 156 F CA -0.352 57.312 58.000 -0.560 0.000 1.238 156 F CB -0.817 37.747 39.000 -0.726 0.000 1.005 156 F HN -0.180 nan 8.300 nan 0.000 0.508 157 T N -4.912 109.569 114.554 -0.123 0.000 3.081 157 T HA -0.051 4.300 4.350 0.000 0.000 0.250 157 T C 1.483 176.199 174.700 0.026 0.000 1.100 157 T CA 0.340 62.425 62.100 -0.024 0.000 1.038 157 T CB 0.057 68.886 68.868 -0.065 0.000 0.962 157 T HN 0.124 nan 8.240 nan 0.000 0.516 158 D N 2.166 122.578 120.400 0.021 0.000 2.108 158 D HA -0.167 4.473 4.640 0.000 0.000 0.190 158 D C 0.603 176.995 176.300 0.152 0.000 0.995 158 D CA 1.616 55.671 54.000 0.093 0.000 0.834 158 D CB -0.794 40.080 40.800 0.123 0.000 0.967 158 D HN 0.477 nan 8.370 nan 0.000 0.446 159 D N -0.972 119.566 120.400 0.230 0.000 2.980 159 D HA -0.200 4.441 4.640 0.000 0.000 0.218 159 D C 1.201 177.627 176.300 0.209 0.000 1.225 159 D CA 0.054 54.218 54.000 0.272 0.000 0.804 159 D CB -0.798 40.116 40.800 0.189 0.000 0.906 159 D HN 0.224 nan 8.370 nan 0.000 0.396 160 L N 0.837 122.254 121.223 0.323 0.000 2.141 160 L HA -0.106 4.234 4.340 0.000 0.000 0.209 160 L C 2.219 179.424 176.870 0.560 0.000 1.094 160 L CA 0.713 55.819 54.840 0.445 0.000 0.763 160 L CB -0.305 42.047 42.059 0.488 0.000 0.908 160 L HN 0.398 nan 8.230 nan 0.000 0.437 161 F N 0.873 121.019 119.950 0.327 0.000 2.449 161 F HA -0.251 4.277 4.527 0.001 0.000 0.299 161 F C 2.674 178.391 175.800 -0.138 0.000 1.092 161 F CA 0.817 58.772 58.000 -0.075 0.000 1.446 161 F CB -0.122 38.721 39.000 -0.262 0.000 1.084 161 F HN 0.320 nan 8.300 nan 0.000 0.567 162 Q N -0.140 119.661 119.800 0.001 0.000 2.291 162 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 162 Q C 0.609 176.528 176.000 -0.136 0.000 0.976 162 Q CA 1.486 57.167 55.803 -0.203 0.000 0.875 162 Q CB -0.688 27.838 28.738 -0.353 0.000 0.927 162 Q HN 0.466 nan 8.270 nan 0.000 0.450 163 Y N 0.083 120.569 120.300 0.309 0.000 2.471 163 Y HA 0.365 4.915 4.550 0.000 0.000 0.321 163 Y C 1.411 177.552 175.900 0.401 0.000 1.195 163 Y CA 0.229 58.539 58.100 0.350 0.000 1.272 163 Y CB 0.107 38.820 38.460 0.421 0.000 1.097 163 Y HN 0.320 nan 8.280 nan 0.000 0.507 164 A N -0.818 122.191 122.820 0.314 0.000 2.419 164 A HA 0.579 4.900 4.320 0.000 0.000 0.233 164 A C 1.210 178.862 177.584 0.114 0.000 1.217 164 A CA 0.309 52.475 52.037 0.215 0.000 0.944 164 A CB -0.164 18.835 19.000 -0.002 0.000 1.025 164 A HN 0.424 nan 8.150 nan 0.000 0.524 165 G N 0.071 108.921 108.800 0.082 0.000 2.777 165 G HA2 -0.067 3.893 3.960 0.000 0.000 0.686 165 G HA3 -0.067 3.893 3.960 0.000 0.000 0.686 165 G C 0.149 175.045 174.900 -0.007 0.000 1.177 165 G CA 0.292 45.417 45.100 0.041 0.000 0.775 165 G HN 0.386 nan 8.290 nan 0.000 0.613 166 E N 0.910 121.105 120.200 -0.007 0.000 2.058 166 E HA -0.127 4.224 4.350 0.000 0.000 0.194 166 E C 2.371 178.969 176.600 -0.004 0.000 0.997 166 E CA 2.368 58.768 56.400 -0.000 0.000 0.801 166 E CB -0.145 29.563 29.700 0.014 0.000 0.746 166 E HN 0.666 nan 8.360 nan 0.000 0.450 167 K N -0.263 120.134 120.400 -0.005 0.000 1.991 167 K HA -0.113 4.207 4.320 0.000 0.000 0.212 167 K C 2.390 178.977 176.600 -0.020 0.000 1.049 167 K CA 1.829 58.109 56.287 -0.011 0.000 0.932 167 K CB -0.183 32.314 32.500 -0.005 0.000 0.717 167 K HN 0.092 nan 8.250 nan 0.000 0.441 168 R N 1.039 121.530 120.500 -0.014 0.000 2.193 168 R HA -0.020 4.320 4.340 0.000 0.000 0.213 168 R C 0.801 177.051 176.300 -0.083 0.000 1.055 168 R CA 0.158 56.242 56.100 -0.026 0.000 0.995 168 R CB -0.151 30.157 30.300 0.013 0.000 0.893 168 R HN 0.261 nan 8.270 nan 0.000 0.459 169 R N 2.388 122.820 120.500 -0.114 0.000 2.643 169 R HA 0.182 4.522 4.340 0.000 0.000 0.270 169 R C -2.537 173.618 176.300 -0.243 0.000 1.061 169 R CA -1.587 54.362 56.100 -0.251 0.000 1.107 169 R CB -0.211 29.931 30.300 -0.263 0.000 0.999 169 R HN -0.228 nan 8.270 nan 0.000 0.460 170 P HA 0.142 nan 4.420 nan 0.000 0.270 170 P C -2.428 174.800 177.300 -0.119 0.000 1.223 170 P CA -1.176 61.768 63.100 -0.260 0.000 0.785 170 P CB -0.017 31.450 31.700 -0.388 0.000 0.923 171 P HA -0.041 nan 4.420 nan 0.000 0.264 171 P C -0.476 176.696 177.300 -0.214 0.000 1.183 171 P CA 0.639 63.627 63.100 -0.187 0.000 0.763 171 P CB -0.078 31.524 31.700 -0.163 0.000 0.807 172 Y N 1.459 121.439 120.300 -0.533 0.000 2.666 172 Y HA 0.360 4.910 4.550 0.000 0.000 0.260 172 Y C 0.061 175.688 175.900 -0.454 0.000 1.089 172 Y CA -0.611 57.274 58.100 -0.359 0.000 1.246 172 Y CB 0.275 38.688 38.460 -0.078 0.000 1.353 172 Y HN 0.182 nan 8.280 nan 0.000 0.558 173 R N -0.210 119.524 120.500 -1.276 0.000 2.604 173 R HA 0.486 4.827 4.340 0.000 0.000 0.281 173 R C -1.718 174.214 176.300 -0.613 0.000 1.020 173 R CA -0.700 54.991 56.100 -0.682 0.000 0.899 173 R CB 1.507 31.518 30.300 -0.480 0.000 1.205 173 R HN 0.182 nan 8.270 nan 0.000 0.450 174 W N 3.247 124.575 121.300 0.048 0.000 2.915 174 W HA 0.364 5.024 4.660 0.000 0.000 0.337 174 W C -1.246 175.278 176.519 0.008 0.000 1.102 174 W CA -1.227 56.175 57.345 0.096 0.000 1.224 174 W CB 2.147 31.649 29.460 0.071 0.000 1.416 174 W HN 0.473 nan 8.180 nan 0.000 0.503 175 F N 3.590 123.509 119.950 -0.052 0.000 2.334 175 F HA 0.520 5.047 4.527 0.000 0.000 0.367 175 F C -0.643 175.069 175.800 -0.146 0.000 1.115 175 F CA -0.605 57.195 58.000 -0.333 0.000 1.116 175 F CB 0.428 38.977 39.000 -0.751 0.000 1.230 175 F HN -0.081 nan 8.300 nan 0.000 0.484 176 V N 8.131 127.725 119.914 -0.533 0.000 2.472 176 V HA 0.486 4.606 4.120 0.000 0.000 0.290 176 V C -0.172 175.567 176.094 -0.592 0.000 1.037 176 V CA -0.708 61.383 62.300 -0.347 0.000 0.908 176 V CB 1.576 33.322 31.823 -0.128 0.000 0.985 176 V HN 0.854 nan 8.190 nan 0.000 0.454 177 M N 4.417 123.791 119.600 -0.376 0.000 2.238 177 M HA 0.760 5.240 4.480 0.000 0.000 0.278 177 M C -0.677 175.598 176.300 -0.043 0.000 1.040 177 M CA -0.081 55.026 55.300 -0.321 0.000 0.969 177 M CB 1.941 34.266 32.600 -0.459 0.000 1.694 177 M HN 0.815 nan 8.290 nan 0.000 0.472 178 G N 4.018 112.848 108.800 0.050 0.000 2.692 178 G HA2 0.785 4.745 3.960 0.000 0.000 0.291 178 G HA3 0.785 4.745 3.960 0.000 0.000 0.291 178 G C -3.633 171.347 174.900 0.133 0.000 1.423 178 G CA -0.987 44.242 45.100 0.215 0.000 0.843 178 G HN 0.444 nan 8.290 nan 0.000 0.486 179 P HA 0.420 nan 4.420 nan 0.000 0.281 179 P C -2.721 174.598 177.300 0.031 0.000 1.281 179 P CA -1.682 61.450 63.100 0.054 0.000 0.811 179 P CB 1.495 33.190 31.700 -0.009 0.000 1.154 180 P HA 0.046 nan 4.420 nan 0.000 0.270 180 P C 0.211 177.521 177.300 0.017 0.000 1.223 180 P CA 0.340 63.447 63.100 0.013 0.000 0.785 180 P CB 0.260 31.974 31.700 0.025 0.000 0.923 181 R N -2.107 118.378 120.500 -0.025 0.000 3.922 181 R HA -0.120 4.221 4.340 0.000 0.000 0.447 181 R C 0.557 176.817 176.300 -0.068 0.000 1.035 181 R CA 1.307 57.364 56.100 -0.071 0.000 1.289 181 R CB -2.514 27.792 30.300 0.010 0.000 1.906 181 R HN 0.798 nan 8.270 nan 0.000 0.540 182 S N -0.303 115.371 115.700 -0.043 0.000 2.646 182 S HA 0.839 5.310 4.470 0.000 0.000 0.276 182 S C 0.458 174.922 174.600 -0.228 0.000 1.222 182 S CA 0.092 58.267 58.200 -0.042 0.000 1.014 182 S CB 2.650 65.900 63.200 0.084 0.000 0.991 182 S HN 0.565 nan 8.310 nan 0.000 0.533 183 G N 0.222 108.826 108.800 -0.326 0.000 2.320 183 G HA2 0.480 4.440 3.960 0.000 0.000 0.296 183 G HA3 0.480 4.440 3.960 0.000 0.000 0.296 183 G C -0.871 173.787 174.900 -0.403 0.000 1.306 183 G CA -0.217 44.605 45.100 -0.464 0.000 0.836 183 G HN 1.298 nan 8.290 nan 0.000 0.517 184 T N -1.455 112.859 114.554 -0.401 0.000 2.859 184 T HA 0.717 5.068 4.350 0.000 0.000 0.281 184 T C 0.927 175.465 174.700 -0.269 0.000 1.005 184 T CA 0.435 62.343 62.100 -0.321 0.000 1.025 184 T CB 1.488 70.120 68.868 -0.393 0.000 0.977 184 T HN 1.635 nan 8.240 nan 0.000 0.458 185 G N 1.593 110.260 108.800 -0.221 0.000 2.716 185 G HA2 0.411 4.371 3.960 0.000 0.000 0.251 185 G HA3 0.411 4.371 3.960 0.000 0.000 0.251 185 G C -0.144 174.644 174.900 -0.188 0.000 1.224 185 G CA -0.939 44.064 45.100 -0.163 0.000 0.891 185 G HN 1.004 nan 8.290 nan 0.000 0.561 186 I N 1.756 122.209 120.570 -0.196 0.000 2.556 186 I HA 0.278 4.448 4.170 0.000 0.000 0.284 186 I C 0.338 176.541 176.117 0.144 0.000 1.114 186 I CA -0.180 61.032 61.300 -0.148 0.000 1.418 186 I CB 0.181 38.021 38.000 -0.267 0.000 1.394 186 I HN 0.811 nan 8.210 nan 0.000 0.552 187 H N 6.767 125.768 119.070 -0.115 0.000 2.932 187 H HA 0.490 5.046 4.556 0.001 0.000 0.307 187 H C -1.796 173.362 175.328 -0.284 0.000 1.391 187 H CA -1.103 54.893 56.048 -0.086 0.000 1.130 187 H CB 1.026 30.682 29.762 -0.177 0.000 1.836 187 H HN 0.438 nan 8.280 nan 0.000 0.522 188 I N 1.864 122.108 120.570 -0.542 0.000 2.447 188 I HA 0.109 4.279 4.170 0.000 0.000 0.287 188 I C -0.402 175.522 176.117 -0.321 0.000 1.023 188 I CA -0.767 60.199 61.300 -0.557 0.000 1.083 188 I CB 1.798 39.365 38.000 -0.721 0.000 1.245 188 I HN 0.435 nan 8.210 nan 0.000 0.434 189 D N 8.411 128.688 120.400 -0.206 0.000 2.571 189 D HA 0.011 4.651 4.640 0.000 0.000 0.231 189 D C -2.005 174.296 176.300 0.000 0.000 1.133 189 D CA -0.166 53.809 54.000 -0.042 0.000 0.862 189 D CB 0.473 41.280 40.800 0.011 0.000 1.179 189 D HN 0.261 nan 8.370 nan 0.000 0.474 190 P HA -0.015 nan 4.420 nan 0.000 0.269 190 P C 0.568 177.926 177.300 0.096 0.000 1.209 190 P CA -0.205 62.933 63.100 0.064 0.000 0.776 190 P CB 0.728 32.478 31.700 0.083 0.000 0.876 191 L N 0.778 122.053 121.223 0.086 0.000 4.001 191 L HA -0.270 4.070 4.340 0.000 0.000 0.413 191 L C 1.225 178.187 176.870 0.154 0.000 1.185 191 L CA 0.595 55.514 54.840 0.131 0.000 0.963 191 L CB -2.662 39.522 42.059 0.207 0.000 1.976 191 L HN 0.845 nan 8.230 nan 0.000 0.939 192 G N -0.131 108.732 108.800 0.105 0.000 2.296 192 G HA2 -0.348 3.612 3.960 0.000 0.000 0.282 192 G HA3 -0.348 3.612 3.960 0.000 0.000 0.282 192 G C 0.533 175.521 174.900 0.147 0.000 1.014 192 G CA 1.020 46.190 45.100 0.116 0.000 0.812 192 G HN 0.857 nan 8.290 nan 0.000 0.508 193 T N -2.409 112.226 114.554 0.135 0.000 2.816 193 T HA 0.713 5.063 4.350 0.000 0.000 0.282 193 T C 0.693 175.365 174.700 -0.047 0.000 0.993 193 T CA 0.288 62.445 62.100 0.095 0.000 0.994 193 T CB 1.846 70.814 68.868 0.166 0.000 1.025 193 T HN 0.385 nan 8.240 nan 0.000 0.529 194 S N -0.140 115.377 115.700 -0.306 0.000 2.767 194 S HA 0.878 5.349 4.470 0.000 0.000 0.300 194 S C -0.313 173.948 174.600 -0.564 0.000 1.123 194 S CA -0.579 57.352 58.200 -0.448 0.000 0.992 194 S CB 1.231 64.144 63.200 -0.478 0.000 1.138 194 S HN 1.272 nan 8.310 nan 0.000 0.550 195 A N 0.889 123.542 122.820 -0.279 0.000 2.608 195 A HA 0.723 5.043 4.320 0.000 0.000 0.292 195 A C -2.084 175.582 177.584 0.136 0.000 1.066 195 A CA -0.983 51.026 52.037 -0.047 0.000 0.676 195 A CB 1.092 20.041 19.000 -0.086 0.000 1.277 195 A HN 0.850 nan 8.150 nan 0.000 0.413 196 W N 1.486 122.788 121.300 0.003 0.000 2.819 196 W HA 0.707 5.367 4.660 0.000 0.000 0.337 196 W C -1.387 175.146 176.519 0.024 0.000 1.077 196 W CA -0.884 56.381 57.345 -0.133 0.000 1.226 196 W CB 1.488 30.576 29.460 -0.619 0.000 1.419 196 W HN 0.687 nan 8.180 nan 0.000 0.502 197 N N 2.005 120.832 118.700 0.213 0.000 2.531 197 N HA 0.422 5.162 4.740 0.000 0.000 0.268 197 N C -1.383 174.303 175.510 0.293 0.000 1.023 197 N CA -0.082 53.078 53.050 0.184 0.000 0.896 197 N CB 1.795 40.449 38.487 0.279 0.000 1.233 197 N HN 0.580 nan 8.380 nan 0.000 0.512 198 A N 3.893 126.953 122.820 0.400 0.000 2.279 198 A HA 0.363 4.683 4.320 0.000 0.000 0.306 198 A C -0.355 177.403 177.584 0.290 0.000 1.300 198 A CA -0.553 51.728 52.037 0.407 0.000 0.925 198 A CB 0.196 19.629 19.000 0.721 0.000 1.152 198 A HN 0.639 nan 8.150 nan 0.000 0.544 199 L N 4.823 126.156 121.223 0.183 0.000 2.255 199 L HA 0.406 4.746 4.340 0.000 0.000 0.289 199 L C 0.573 177.518 176.870 0.125 0.000 1.046 199 L CA 0.236 55.159 54.840 0.139 0.000 0.816 199 L CB 1.196 43.311 42.059 0.093 0.000 1.197 199 L HN 0.441 nan 8.230 nan 0.000 0.427 200 V N 3.065 123.100 119.914 0.202 0.000 2.374 200 V HA 0.129 4.249 4.120 0.000 0.000 0.241 200 V C 0.654 176.828 176.094 0.133 0.000 1.034 200 V CA 0.827 63.257 62.300 0.216 0.000 1.037 200 V CB -0.358 31.721 31.823 0.427 0.000 0.682 200 V HN 0.706 nan 8.190 nan 0.000 0.463 201 Q N -0.475 119.399 119.800 0.123 0.000 2.353 201 Q HA 0.601 4.941 4.340 0.000 0.000 0.268 201 Q C 0.175 176.183 176.000 0.013 0.000 1.045 201 Q CA 0.569 56.414 55.803 0.069 0.000 0.811 201 Q CB 1.637 30.439 28.738 0.106 0.000 1.305 201 Q HN 0.559 nan 8.270 nan 0.000 0.447 202 G N 1.611 110.398 108.800 -0.022 0.000 2.728 202 G HA2 -0.149 3.811 3.960 0.000 0.000 0.294 202 G HA3 -0.149 3.811 3.960 0.000 0.000 0.294 202 G C -1.356 173.446 174.900 -0.163 0.000 1.342 202 G CA -0.769 44.339 45.100 0.012 0.000 0.866 202 G HN 0.682 nan 8.290 nan 0.000 0.534 203 H N 0.226 119.306 119.070 0.016 0.000 2.600 203 H HA 0.716 5.273 4.556 0.000 0.000 0.357 203 H C 0.222 175.553 175.328 0.006 0.000 1.106 203 H CA -0.539 55.522 56.048 0.022 0.000 1.193 203 H CB 1.796 31.565 29.762 0.011 0.000 1.594 203 H HN 0.599 nan 8.280 nan 0.000 0.526 204 K N 1.602 122.086 120.400 0.140 0.000 2.328 204 K HA 0.521 4.841 4.320 0.000 0.000 0.246 204 K C -0.488 176.177 176.600 0.108 0.000 0.955 204 K CA -1.056 55.261 56.287 0.050 0.000 0.817 204 K CB 2.895 35.397 32.500 0.002 0.000 1.208 204 K HN 0.430 nan 8.250 nan 0.000 0.432 205 R N 1.836 122.321 120.500 -0.026 0.000 2.445 205 R HA 0.344 4.684 4.340 0.000 0.000 0.308 205 R C -1.532 174.759 176.300 -0.014 0.000 0.961 205 R CA -0.480 55.634 56.100 0.024 0.000 0.862 205 R CB 0.761 31.010 30.300 -0.086 0.000 1.144 205 R HN 0.501 nan 8.270 nan 0.000 0.447 206 W N 3.147 124.422 121.300 -0.041 0.000 2.799 206 W HA 0.600 5.261 4.660 0.000 0.000 0.349 206 W C -0.874 175.631 176.519 -0.022 0.000 1.100 206 W CA -0.378 56.946 57.345 -0.036 0.000 1.174 206 W CB 1.945 31.380 29.460 -0.041 0.000 1.427 206 W HN 0.390 nan 8.180 nan 0.000 0.547 207 C N 2.793 122.233 119.300 0.232 0.000 2.705 207 C HA 0.629 5.089 4.460 0.000 0.000 0.369 207 C C -1.130 173.903 174.990 0.072 0.000 1.069 207 C CA -0.669 58.402 59.018 0.087 0.000 1.260 207 C CB -0.526 27.278 27.740 0.106 0.000 1.764 207 C HN 0.420 nan 8.230 nan 0.000 0.469 208 L N 4.253 125.497 121.223 0.036 0.000 2.362 208 L HA 0.778 5.118 4.340 0.000 0.000 0.271 208 L C -0.556 176.431 176.870 0.195 0.000 1.002 208 L CA -0.093 54.920 54.840 0.288 0.000 0.818 208 L CB 1.002 43.270 42.059 0.348 0.000 1.298 208 L HN 0.430 nan 8.230 nan 0.000 0.420 209 F N 1.375 121.706 119.950 0.635 0.000 2.546 209 F HA 0.623 5.151 4.527 0.000 0.000 0.320 209 F C -2.068 173.746 175.800 0.024 0.000 1.076 209 F CA -2.216 56.037 58.000 0.422 0.000 0.928 209 F CB 1.539 40.735 39.000 0.327 0.000 1.189 209 F HN 0.253 nan 8.300 nan 0.000 0.465 210 P HA -0.055 nan 4.420 nan 0.000 0.267 210 P C 0.801 177.948 177.300 -0.256 0.000 1.201 210 P CA 0.442 63.136 63.100 -0.677 0.000 0.775 210 P CB 0.607 32.240 31.700 -0.112 0.000 0.854 211 T N 0.109 114.414 114.554 -0.416 0.000 2.962 211 T HA -0.082 4.269 4.350 0.000 0.000 0.270 211 T C 1.435 176.167 174.700 0.053 0.000 1.088 211 T CA 1.810 63.826 62.100 -0.140 0.000 1.127 211 T CB -0.635 68.108 68.868 -0.208 0.000 0.883 211 T HN 0.352 nan 8.240 nan 0.000 0.493 212 S N 0.803 116.544 115.700 0.069 0.000 2.447 212 S HA -0.012 4.458 4.470 0.000 0.000 0.233 212 S C 1.117 175.760 174.600 0.073 0.000 1.006 212 S CA 0.298 58.596 58.200 0.163 0.000 0.957 212 S CB -0.584 62.793 63.200 0.296 0.000 0.773 212 S HN 0.526 nan 8.310 nan 0.000 0.507 213 T N 4.721 119.209 114.554 -0.111 0.000 2.905 213 T HA 0.118 4.469 4.350 0.000 0.000 0.299 213 T C -2.517 171.890 174.700 -0.489 0.000 1.024 213 T CA -0.486 61.148 62.100 -0.776 0.000 1.151 213 T CB 0.108 68.686 68.868 -0.484 0.000 0.987 213 T HN 0.112 nan 8.240 nan 0.000 0.535 214 P HA 0.207 nan 4.420 nan 0.000 0.276 214 P C 0.782 177.810 177.300 -0.453 0.000 1.243 214 P CA -0.507 62.361 63.100 -0.387 0.000 0.768 214 P CB 0.623 32.107 31.700 -0.360 0.000 0.856 215 R N 4.602 124.925 120.500 -0.296 0.000 2.113 215 R HA -0.213 4.128 4.340 0.000 0.000 0.244 215 R C 1.520 177.615 176.300 -0.343 0.000 1.142 215 R CA 1.771 57.636 56.100 -0.391 0.000 0.953 215 R CB -0.184 30.093 30.300 -0.039 0.000 0.860 215 R HN 0.486 nan 8.270 nan 0.000 0.438 216 E N 0.858 120.923 120.200 -0.224 0.000 2.512 216 E HA -0.127 4.224 4.350 0.000 0.000 0.195 216 E C 1.426 177.904 176.600 -0.202 0.000 1.083 216 E CA 0.429 56.724 56.400 -0.175 0.000 0.873 216 E CB 0.058 29.688 29.700 -0.117 0.000 0.897 216 E HN 0.422 nan 8.360 nan 0.000 0.514 217 L N 0.905 121.952 121.223 -0.293 0.000 2.463 217 L HA 0.234 4.575 4.340 0.000 0.000 0.219 217 L C 1.857 178.625 176.870 -0.170 0.000 1.088 217 L CA 0.657 55.325 54.840 -0.287 0.000 0.849 217 L CB 0.123 41.902 42.059 -0.467 0.000 1.012 217 L HN 0.298 nan 8.230 nan 0.000 0.468 218 I N -4.254 116.147 120.570 -0.281 0.000 4.102 218 I HA 0.366 4.536 4.170 0.000 0.000 0.325 218 I C 0.024 176.114 176.117 -0.046 0.000 1.471 218 I CA -0.554 60.629 61.300 -0.195 0.000 1.133 218 I CB 0.161 37.849 38.000 -0.521 0.000 1.184 218 I HN -0.126 nan 8.210 nan 0.000 0.451 219 K N 1.611 121.941 120.400 -0.117 0.000 2.164 219 K HA 0.601 4.921 4.320 0.000 0.000 0.258 219 K C -0.744 175.846 176.600 -0.017 0.000 0.951 219 K CA -0.551 55.722 56.287 -0.023 0.000 0.844 219 K CB 2.137 34.591 32.500 -0.077 0.000 1.099 219 K HN 0.057 nan 8.250 nan 0.000 0.435 220 V N 3.787 123.722 119.914 0.036 0.000 2.498 220 V HA 0.215 4.335 4.120 0.000 0.000 0.279 220 V C 0.286 176.373 176.094 -0.012 0.000 1.048 220 V CA -0.569 61.724 62.300 -0.012 0.000 0.967 220 V CB 1.012 32.841 31.823 0.011 0.000 0.988 220 V HN 1.014 nan 8.190 nan 0.000 0.473 221 T N 2.508 117.045 114.554 -0.028 0.000 2.882 221 T HA 0.241 4.591 4.350 0.000 0.000 0.287 221 T C 1.132 175.824 174.700 -0.013 0.000 1.014 221 T CA -0.429 61.658 62.100 -0.022 0.000 1.049 221 T CB 0.933 69.784 68.868 -0.029 0.000 1.001 221 T HN 0.591 nan 8.240 nan 0.000 0.525 222 R N 0.459 120.952 120.500 -0.010 0.000 2.127 222 R HA -0.126 4.214 4.340 0.000 0.000 0.238 222 R C 1.465 177.762 176.300 -0.004 0.000 1.134 222 R CA 1.794 57.890 56.100 -0.006 0.000 0.975 222 R CB -0.321 29.975 30.300 -0.007 0.000 0.865 222 R HN 0.742 nan 8.270 nan 0.000 0.447 223 D N 0.367 120.763 120.400 -0.007 0.000 2.084 223 D HA -0.161 4.479 4.640 0.000 0.000 0.196 223 D C 1.659 177.959 176.300 0.000 0.000 0.985 223 D CA 1.383 55.380 54.000 -0.004 0.000 0.826 223 D CB -0.152 40.642 40.800 -0.009 0.000 0.978 223 D HN 0.427 nan 8.370 nan 0.000 0.456 224 E N 0.136 120.332 120.200 -0.007 0.000 2.110 224 E HA -0.083 4.267 4.350 0.000 0.000 0.193 224 E C 1.949 178.553 176.600 0.007 0.000 0.988 224 E CA 1.088 57.484 56.400 -0.007 0.000 0.804 224 E CB -0.026 29.655 29.700 -0.031 0.000 0.745 224 E HN 0.276 nan 8.360 nan 0.000 0.458 225 G N -0.653 108.150 108.800 0.006 0.000 2.759 225 G HA2 0.351 4.311 3.960 0.000 0.000 0.208 225 G HA3 0.351 4.311 3.960 0.000 0.000 0.208 225 G C 0.860 175.775 174.900 0.026 0.000 1.076 225 G CA 0.301 45.410 45.100 0.014 0.000 0.789 225 G HN 0.475 nan 8.290 nan 0.000 0.546 226 G N 1.551 110.360 108.800 0.016 0.000 2.536 226 G HA2 -0.351 3.609 3.960 0.000 0.000 0.277 226 G HA3 -0.351 3.609 3.960 0.000 0.000 0.277 226 G C 0.815 175.712 174.900 -0.005 0.000 1.155 226 G CA 0.885 45.991 45.100 0.011 0.000 0.960 226 G HN 1.090 nan 8.290 nan 0.000 0.544 227 N N 0.309 119.000 118.700 -0.014 0.000 2.230 227 N HA 0.279 5.019 4.740 0.000 0.000 0.202 227 N C 1.274 176.747 175.510 -0.063 0.000 1.119 227 N CA 0.867 53.892 53.050 -0.042 0.000 0.851 227 N CB 0.728 39.180 38.487 -0.058 0.000 0.990 227 N HN 0.473 nan 8.380 nan 0.000 0.497 228 Q N 0.070 119.848 119.800 -0.037 0.000 2.159 228 Q HA 0.123 4.463 4.340 0.000 0.000 0.217 228 Q C 1.055 177.042 176.000 -0.022 0.000 0.818 228 Q CA -0.097 55.679 55.803 -0.046 0.000 1.008 228 Q CB 0.608 29.330 28.738 -0.028 0.000 1.148 228 Q HN 0.588 nan 8.270 nan 0.000 0.491 229 Q N 1.066 120.858 119.800 -0.014 0.000 2.029 229 Q HA -0.201 4.140 4.340 0.000 0.000 0.209 229 Q C 0.052 176.062 176.000 0.017 0.000 0.999 229 Q CA 1.863 57.667 55.803 0.001 0.000 0.857 229 Q CB 0.273 29.009 28.738 -0.002 0.000 0.926 229 Q HN 0.236 nan 8.270 nan 0.000 0.415 230 D N 0.644 121.046 120.400 0.002 0.000 2.325 230 D HA 0.047 4.687 4.640 0.000 0.000 0.234 230 D C -0.461 175.835 176.300 -0.007 0.000 1.122 230 D CA 0.271 54.274 54.000 0.005 0.000 0.850 230 D CB 0.051 40.839 40.800 -0.020 0.000 0.921 230 D HN 0.215 nan 8.370 nan 0.000 0.513 231 E N -0.078 120.122 120.200 0.001 0.000 2.283 231 E HA 0.409 4.760 4.350 0.000 0.000 0.271 231 E C 0.924 177.531 176.600 0.012 0.000 1.031 231 E CA -0.439 55.953 56.400 -0.014 0.000 0.868 231 E CB 1.405 31.091 29.700 -0.024 0.000 1.094 231 E HN -0.037 nan 8.360 nan 0.000 0.401 232 A N 2.500 125.296 122.820 -0.040 0.000 1.872 232 A HA -0.109 4.211 4.320 0.000 0.000 0.214 232 A C 2.002 179.591 177.584 0.009 0.000 1.187 232 A CA 0.971 52.995 52.037 -0.021 0.000 0.614 232 A CB -0.579 18.334 19.000 -0.145 0.000 0.826 232 A HN 0.710 nan 8.150 nan 0.000 0.442 233 I N -0.238 120.231 120.570 -0.168 0.000 2.423 233 I HA -0.232 3.938 4.170 0.000 0.000 0.254 233 I C 2.153 178.067 176.117 -0.338 0.000 1.151 233 I CA 1.849 62.892 61.300 -0.429 0.000 1.421 233 I CB 0.018 37.600 38.000 -0.698 0.000 1.079 233 I HN 0.319 nan 8.210 nan 0.000 0.431 234 T N -0.523 113.958 114.554 -0.122 0.000 2.770 234 T HA -0.213 4.137 4.350 0.000 0.000 0.258 234 T C 1.191 175.919 174.700 0.047 0.000 1.039 234 T CA 1.407 63.471 62.100 -0.059 0.000 1.143 234 T CB -0.493 68.365 68.868 -0.018 0.000 0.866 234 T HN 0.617 nan 8.240 nan 0.000 0.428 235 W N 1.287 122.564 121.300 -0.038 0.000 2.304 235 W HA -0.272 4.389 4.660 0.000 0.000 0.315 235 W C 1.867 178.425 176.519 0.064 0.000 1.233 235 W CA 1.414 58.763 57.345 0.007 0.000 1.261 235 W CB -0.656 28.815 29.460 0.019 0.000 1.150 235 W HN 0.254 nan 8.180 nan 0.000 0.494 236 F N 1.095 121.214 119.950 0.283 0.000 2.171 236 F HA -0.204 4.323 4.527 0.000 0.000 0.300 236 F C 2.164 177.999 175.800 0.058 0.000 1.090 236 F CA 2.532 60.657 58.000 0.208 0.000 1.293 236 F CB -0.887 38.249 39.000 0.227 0.000 1.013 236 F HN -0.082 nan 8.300 nan 0.000 0.486 237 N N -0.768 118.036 118.700 0.173 0.000 2.244 237 N HA -0.129 4.611 4.740 0.000 0.000 0.183 237 N C 1.612 177.079 175.510 -0.071 0.000 1.016 237 N CA 1.068 54.175 53.050 0.094 0.000 0.866 237 N CB 0.184 38.703 38.487 0.055 0.000 0.980 237 N HN 0.156 nan 8.380 nan 0.000 0.430 238 V N 0.536 120.349 119.914 -0.169 0.000 2.391 238 V HA 0.000 4.121 4.120 0.000 0.000 0.237 238 V C 1.916 177.792 176.094 -0.364 0.000 1.046 238 V CA 0.898 63.065 62.300 -0.223 0.000 1.053 238 V CB -0.110 31.592 31.823 -0.201 0.000 0.704 238 V HN 0.198 nan 8.190 nan 0.000 0.475 239 I N -1.102 119.084 120.570 -0.640 0.000 2.400 239 I HA -0.145 4.025 4.170 0.000 0.000 0.248 239 I C 2.464 178.097 176.117 -0.808 0.000 1.109 239 I CA 1.349 62.167 61.300 -0.802 0.000 1.425 239 I CB -0.353 36.884 38.000 -1.273 0.000 1.094 239 I HN 0.349 nan 8.210 nan 0.000 0.425 240 Y N 2.956 122.620 120.300 -1.060 0.000 2.102 240 Y HA -0.237 4.313 4.550 0.000 0.000 0.280 240 Y C -0.628 174.936 175.900 -0.561 0.000 1.178 240 Y CA 2.150 59.799 58.100 -0.752 0.000 1.146 240 Y CB -1.856 36.088 38.460 -0.861 0.000 0.968 240 Y HN 0.114 nan 8.280 nan 0.000 0.504 241 P HA -0.218 nan 4.420 nan 0.000 0.216 241 P C 1.300 178.349 177.300 -0.419 0.000 1.154 241 P CA 2.595 65.421 63.100 -0.456 0.000 0.865 241 P CB -0.139 31.396 31.700 -0.275 0.000 0.789 242 R N -0.752 119.524 120.500 -0.374 0.000 2.105 242 R HA -0.108 4.232 4.340 0.000 0.000 0.239 242 R C 2.300 178.429 176.300 -0.285 0.000 1.135 242 R CA 2.055 58.028 56.100 -0.210 0.000 0.967 242 R CB -1.622 28.637 30.300 -0.069 0.000 0.861 242 R HN 0.349 nan 8.270 nan 0.000 0.442 243 T N -1.035 113.052 114.554 -0.779 0.000 3.051 243 T HA -0.060 4.291 4.350 0.000 0.000 0.269 243 T C 1.544 175.915 174.700 -0.548 0.000 1.127 243 T CA 0.712 62.143 62.100 -1.114 0.000 1.107 243 T CB 0.097 68.267 68.868 -1.164 0.000 0.898 243 T HN 0.107 nan 8.240 nan 0.000 0.517 244 Q N 0.323 119.850 119.800 -0.455 0.000 2.356 244 Q HA 0.385 4.725 4.340 0.000 0.000 0.205 244 Q C 0.571 176.497 176.000 -0.123 0.000 0.901 244 Q CA 0.043 55.673 55.803 -0.287 0.000 0.938 244 Q CB 0.242 28.770 28.738 -0.349 0.000 1.081 244 Q HN 0.563 nan 8.270 nan 0.000 0.517 245 L N 2.844 124.025 121.223 -0.070 0.000 2.399 245 L HA 0.161 4.501 4.340 0.000 0.000 0.266 245 L C -1.085 175.830 176.870 0.076 0.000 1.114 245 L CA -1.519 53.324 54.840 0.005 0.000 0.804 245 L CB 0.418 42.488 42.059 0.020 0.000 1.146 245 L HN -0.118 nan 8.230 nan 0.000 0.451 246 P HA -0.106 nan 4.420 nan 0.000 0.230 246 P C 1.135 178.485 177.300 0.084 0.000 1.158 246 P CA 0.965 64.106 63.100 0.068 0.000 0.769 246 P CB -0.062 31.660 31.700 0.036 0.000 0.807 247 T N -6.060 108.547 114.554 0.088 0.000 3.072 247 T HA -0.098 4.252 4.350 0.000 0.000 0.266 247 T C 0.629 175.392 174.700 0.106 0.000 1.127 247 T CA -0.259 61.883 62.100 0.071 0.000 1.107 247 T CB -0.739 68.163 68.868 0.057 0.000 0.910 247 T HN 0.134 nan 8.240 nan 0.000 0.513 248 W N 3.556 124.855 121.300 -0.002 0.000 2.311 248 W HA 0.326 4.986 4.660 0.001 0.000 0.310 248 W C -2.821 173.731 176.519 0.056 0.000 1.274 248 W CA -3.060 54.304 57.345 0.031 0.000 1.215 248 W CB 0.636 30.117 29.460 0.034 0.000 1.227 248 W HN 0.065 nan 8.180 nan 0.000 0.523 249 P HA -0.062 nan 4.420 nan 0.000 0.256 249 P C -1.983 175.282 177.300 -0.059 0.000 1.173 249 P CA -0.115 62.838 63.100 -0.246 0.000 0.768 249 P CB 0.232 31.771 31.700 -0.268 0.000 0.758 250 P HA -0.196 nan 4.420 nan 0.000 0.216 250 P C 1.223 178.515 177.300 -0.013 0.000 1.150 250 P CA 1.277 64.398 63.100 0.035 0.000 0.837 250 P CB -0.162 31.535 31.700 -0.005 0.000 0.786 251 E N -1.038 119.014 120.200 -0.246 0.000 2.516 251 E HA -0.095 4.255 4.350 0.000 0.000 0.199 251 E C 0.147 176.568 176.600 -0.298 0.000 1.069 251 E CA 0.894 57.078 56.400 -0.360 0.000 0.876 251 E CB -0.643 28.685 29.700 -0.620 0.000 0.843 251 E HN 0.284 nan 8.360 nan 0.000 0.530 252 F N 1.406 121.460 119.950 0.173 0.000 2.817 252 F HA 0.218 4.745 4.527 0.001 0.000 0.319 252 F C 0.292 176.513 175.800 0.702 0.000 1.136 252 F CA -1.251 56.958 58.000 0.348 0.000 1.177 252 F CB 0.184 39.297 39.000 0.189 0.000 1.088 252 F HN -0.121 nan 8.300 nan 0.000 0.520 253 K N 3.153 123.940 120.400 0.644 0.000 2.448 253 K HA 0.233 4.553 4.320 0.000 0.000 0.278 253 K C -2.693 174.119 176.600 0.353 0.000 1.009 253 K CA -1.084 55.514 56.287 0.518 0.000 0.995 253 K CB 0.346 33.029 32.500 0.305 0.000 0.917 253 K HN -0.041 nan 8.250 nan 0.000 0.481 254 P HA 0.127 nan 4.420 nan 0.000 0.276 254 P C -0.658 176.636 177.300 -0.010 0.000 1.252 254 P CA -0.542 62.423 63.100 -0.224 0.000 0.802 254 P CB 0.832 32.020 31.700 -0.853 0.000 1.035 255 L N 1.247 122.486 121.223 0.027 0.000 2.307 255 L HA 0.364 4.704 4.340 0.000 0.000 0.282 255 L C 0.822 177.716 176.870 0.040 0.000 1.051 255 L CA -0.365 54.515 54.840 0.067 0.000 0.804 255 L CB 0.821 42.921 42.059 0.069 0.000 1.197 255 L HN 0.347 nan 8.230 nan 0.000 0.431 256 E N 4.255 124.493 120.200 0.064 0.000 2.199 256 E HA 0.612 4.962 4.350 0.000 0.000 0.269 256 E C -1.134 175.510 176.600 0.073 0.000 0.899 256 E CA -0.583 55.877 56.400 0.099 0.000 0.772 256 E CB 2.830 32.616 29.700 0.144 0.000 1.155 256 E HN 0.403 nan 8.360 nan 0.000 0.408 257 I N 2.791 123.429 120.570 0.114 0.000 2.498 257 I HA 0.229 4.399 4.170 0.000 0.000 0.290 257 I C -1.139 175.068 176.117 0.150 0.000 1.032 257 I CA -1.102 60.237 61.300 0.064 0.000 1.073 257 I CB 1.692 39.621 38.000 -0.117 0.000 1.251 257 I HN 0.274 nan 8.210 nan 0.000 0.426 258 L N 6.501 127.781 121.223 0.094 0.000 2.297 258 L HA 0.363 4.703 4.340 0.000 0.000 0.277 258 L C -0.152 176.785 176.870 0.111 0.000 1.040 258 L CA -0.063 54.850 54.840 0.121 0.000 0.867 258 L CB 0.989 43.100 42.059 0.087 0.000 1.244 258 L HN 0.628 nan 8.230 nan 0.000 0.433 259 Q N 4.284 124.186 119.800 0.170 0.000 2.344 259 Q HA 0.220 4.561 4.340 0.000 0.000 0.253 259 Q C -0.642 175.393 176.000 0.059 0.000 1.050 259 Q CA -0.043 55.822 55.803 0.102 0.000 0.912 259 Q CB 0.520 29.386 28.738 0.213 0.000 1.258 259 Q HN 0.592 nan 8.270 nan 0.000 0.443 260 K N 4.539 124.936 120.400 -0.004 0.000 2.098 260 K HA 0.376 4.696 4.320 0.000 0.000 0.257 260 K C -2.430 174.068 176.600 -0.170 0.000 0.999 260 K CA -2.036 54.179 56.287 -0.120 0.000 0.924 260 K CB 0.804 33.295 32.500 -0.015 0.000 1.028 260 K HN 0.447 nan 8.250 nan 0.000 0.466 261 P HA -0.100 nan 4.420 nan 0.000 0.261 261 P C 0.409 177.658 177.300 -0.085 0.000 1.183 261 P CA 1.138 64.145 63.100 -0.156 0.000 0.761 261 P CB 0.424 32.028 31.700 -0.160 0.000 0.785 262 G N 2.098 110.862 108.800 -0.060 0.000 2.258 262 G HA2 -0.215 3.745 3.960 0.000 0.000 0.233 262 G HA3 -0.215 3.745 3.960 0.000 0.000 0.233 262 G C 0.030 174.868 174.900 -0.104 0.000 1.006 262 G CA -0.368 44.678 45.100 -0.090 0.000 0.620 262 G HN 0.542 nan 8.290 nan 0.000 0.511 263 E N 1.109 121.265 120.200 -0.073 0.000 2.331 263 E HA 0.519 4.869 4.350 0.000 0.000 0.272 263 E C -0.456 176.119 176.600 -0.041 0.000 1.036 263 E CA 0.220 56.577 56.400 -0.072 0.000 0.864 263 E CB 0.925 30.582 29.700 -0.070 0.000 1.035 263 E HN 0.146 nan 8.360 nan 0.000 0.408 264 T N 1.944 116.473 114.554 -0.042 0.000 2.792 264 T HA 0.313 4.663 4.350 0.000 0.000 0.280 264 T C -0.394 174.294 174.700 -0.019 0.000 0.990 264 T CA -0.639 61.484 62.100 0.039 0.000 0.960 264 T CB 1.151 70.073 68.868 0.091 0.000 0.939 264 T HN 0.098 nan 8.240 nan 0.000 0.439 265 V N 4.069 123.940 119.914 -0.072 0.000 2.481 265 V HA 0.521 4.641 4.120 0.000 0.000 0.286 265 V C -0.528 175.521 176.094 -0.075 0.000 1.042 265 V CA -0.852 61.291 62.300 -0.261 0.000 0.928 265 V CB 1.129 32.475 31.823 -0.795 0.000 0.986 265 V HN 0.816 nan 8.190 nan 0.000 0.462 266 F N 5.840 125.671 119.950 -0.198 0.000 2.402 266 F HA 0.670 5.197 4.527 0.000 0.000 0.355 266 F C -0.428 175.259 175.800 -0.189 0.000 1.123 266 F CA -0.994 56.977 58.000 -0.050 0.000 1.021 266 F CB 1.368 40.475 39.000 0.179 0.000 1.160 266 F HN 0.215 nan 8.300 nan 0.000 0.451 267 V N 8.405 127.857 119.914 -0.771 0.000 2.311 267 V HA 0.364 4.484 4.120 0.000 0.000 0.275 267 V C -2.237 173.270 176.094 -0.979 0.000 1.022 267 V CA -1.969 59.820 62.300 -0.851 0.000 0.830 267 V CB 0.882 32.370 31.823 -0.559 0.000 1.012 267 V HN 0.643 nan 8.190 nan 0.000 0.452 268 P HA 0.159 nan 4.420 nan 0.000 0.269 268 P C 0.614 177.894 177.300 -0.035 0.000 1.209 268 P CA 0.293 63.044 63.100 -0.581 0.000 0.776 268 P CB 0.588 32.114 31.700 -0.291 0.000 0.876 269 G N 1.265 110.110 108.800 0.074 0.000 2.484 269 G HA2 0.303 4.264 3.960 0.000 0.000 0.235 269 G HA3 0.303 4.264 3.960 0.000 0.000 0.235 269 G C 1.041 176.151 174.900 0.349 0.000 1.282 269 G CA 0.308 45.521 45.100 0.189 0.000 0.857 269 G HN 0.857 nan 8.290 nan 0.000 0.571 270 G N 0.381 109.275 108.800 0.157 0.000 2.241 270 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 270 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 270 G C 0.269 175.150 174.900 -0.031 0.000 0.998 270 G CA 0.263 45.388 45.100 0.041 0.000 0.621 270 G HN 0.662 nan 8.290 nan 0.000 0.519 271 W N 0.781 122.054 121.300 -0.045 0.000 2.315 271 W HA 0.690 5.350 4.660 0.000 0.000 0.316 271 W C 0.410 176.971 176.519 0.070 0.000 1.211 271 W CA -0.838 56.535 57.345 0.046 0.000 1.201 271 W CB 0.342 29.852 29.460 0.084 0.000 1.184 271 W HN 0.160 nan 8.180 nan 0.000 0.544 272 W N 4.515 126.038 121.300 0.372 0.000 2.202 272 W HA 0.295 4.955 4.660 0.000 0.000 0.332 272 W C 0.541 177.285 176.519 0.376 0.000 1.263 272 W CA 0.222 57.713 57.345 0.243 0.000 1.223 272 W CB 0.369 29.965 29.460 0.227 0.000 1.128 272 W HN 0.246 nan 8.180 nan 0.000 0.573 273 H N -0.854 118.406 119.070 0.317 0.000 3.112 273 H HA 0.575 5.131 4.556 0.000 0.000 0.347 273 H C -1.666 173.653 175.328 -0.014 0.000 1.188 273 H CA -1.266 54.899 56.048 0.195 0.000 1.240 273 H CB 0.331 30.248 29.762 0.258 0.000 1.920 273 H HN 0.306 nan 8.280 nan 0.000 0.535 274 V N 0.476 120.307 119.914 -0.137 0.000 2.656 274 V HA 0.684 4.804 4.120 0.000 0.000 0.307 274 V C -0.285 175.574 176.094 -0.393 0.000 1.051 274 V CA -0.927 61.146 62.300 -0.378 0.000 0.893 274 V CB 1.446 32.832 31.823 -0.727 0.000 0.999 274 V HN 0.558 nan 8.190 nan 0.000 0.426 275 V N 5.169 124.780 119.914 -0.506 0.000 2.531 275 V HA 0.584 4.704 4.120 0.000 0.000 0.301 275 V C -0.702 175.102 176.094 -0.483 0.000 1.034 275 V CA -0.418 61.453 62.300 -0.714 0.000 0.865 275 V CB 1.711 32.853 31.823 -1.135 0.000 0.995 275 V HN 0.828 nan 8.190 nan 0.000 0.424 276 L N 4.873 125.869 121.223 -0.378 0.000 2.333 276 L HA 0.611 4.951 4.340 0.000 0.000 0.280 276 L C -0.048 176.680 176.870 -0.236 0.000 1.004 276 L CA -0.086 54.586 54.840 -0.281 0.000 0.820 276 L CB 1.819 43.745 42.059 -0.223 0.000 1.247 276 L HN 0.555 nan 8.230 nan 0.000 0.416 277 N N 5.429 124.002 118.700 -0.212 0.000 2.470 277 N HA 0.185 4.925 4.740 0.000 0.000 0.268 277 N C 0.587 176.052 175.510 -0.076 0.000 1.136 277 N CA -0.032 52.937 53.050 -0.135 0.000 0.961 277 N CB 1.618 40.029 38.487 -0.127 0.000 1.067 277 N HN 0.700 nan 8.380 nan 0.000 0.468 278 L N 1.091 122.294 121.223 -0.033 0.000 2.558 278 L HA 0.032 4.373 4.340 0.000 0.000 0.225 278 L C -0.089 176.778 176.870 -0.005 0.000 1.128 278 L CA 0.425 55.251 54.840 -0.024 0.000 0.868 278 L CB -0.309 41.737 42.059 -0.022 0.000 1.006 278 L HN 0.631 nan 8.230 nan 0.000 0.454 279 D N -4.145 116.266 120.400 0.018 0.000 2.827 279 D HA 0.014 4.654 4.640 0.000 0.000 0.336 279 D C -0.545 175.777 176.300 0.036 0.000 1.374 279 D CA -0.644 53.374 54.000 0.032 0.000 0.794 279 D CB 0.380 41.214 40.800 0.056 0.000 1.364 279 D HN -0.326 nan 8.370 nan 0.000 0.464 280 T N 0.797 115.376 114.554 0.041 0.000 2.769 280 T HA 0.543 4.893 4.350 0.000 0.000 0.293 280 T C 0.057 174.777 174.700 0.034 0.000 0.931 280 T CA 0.257 62.379 62.100 0.037 0.000 1.139 280 T CB -0.122 68.770 68.868 0.039 0.000 0.881 280 T HN 0.572 nan 8.240 nan 0.000 0.532 281 T N 1.035 115.592 114.554 0.006 0.000 2.924 281 T HA 0.804 5.155 4.350 0.000 0.000 0.291 281 T C -0.555 174.101 174.700 -0.074 0.000 1.045 281 T CA -0.999 61.090 62.100 -0.018 0.000 1.015 281 T CB 1.099 69.945 68.868 -0.037 0.000 1.103 281 T HN 0.458 nan 8.240 nan 0.000 0.496 282 I N 1.099 121.623 120.570 -0.077 0.000 2.534 282 I HA 0.711 4.882 4.170 0.000 0.000 0.288 282 I C -0.319 175.736 176.117 -0.104 0.000 1.077 282 I CA -1.032 60.146 61.300 -0.203 0.000 1.051 282 I CB 1.778 39.710 38.000 -0.114 0.000 1.234 282 I HN 1.092 nan 8.210 nan 0.000 0.425 283 A N 6.295 128.958 122.820 -0.261 0.000 2.609 283 A HA 0.853 5.173 4.320 0.000 0.000 0.291 283 A C -1.934 175.582 177.584 -0.113 0.000 1.096 283 A CA -0.493 51.528 52.037 -0.027 0.000 0.684 283 A CB 2.379 21.389 19.000 0.016 0.000 1.282 283 A HN 0.574 nan 8.150 nan 0.000 0.412 284 I N 1.012 121.650 120.570 0.113 0.000 2.545 284 I HA 0.779 4.949 4.170 0.000 0.000 0.292 284 I C -0.665 175.418 176.117 -0.057 0.000 1.040 284 I CA 0.161 61.470 61.300 0.016 0.000 1.068 284 I CB 1.848 39.822 38.000 -0.043 0.000 1.251 284 I HN 0.876 nan 8.210 nan 0.000 0.424 285 T N 6.760 121.231 114.554 -0.138 0.000 2.916 285 T HA 0.608 4.958 4.350 0.000 0.000 0.305 285 T C -1.331 173.173 174.700 -0.328 0.000 1.119 285 T CA -0.370 61.523 62.100 -0.345 0.000 1.008 285 T CB 1.724 70.540 68.868 -0.086 0.000 1.129 285 T HN 0.696 nan 8.240 nan 0.000 0.480 286 Q N 2.496 121.840 119.800 -0.759 0.000 2.389 286 Q HA 0.458 4.798 4.340 0.000 0.000 0.277 286 Q C -1.212 174.794 176.000 0.009 0.000 1.082 286 Q CA -1.043 54.613 55.803 -0.244 0.000 0.810 286 Q CB 2.292 30.985 28.738 -0.076 0.000 1.374 286 Q HN 0.656 nan 8.270 nan 0.000 0.422 287 N N 0.949 119.846 118.700 0.328 0.000 2.466 287 N HA 0.695 5.435 4.740 0.000 0.000 0.294 287 N C -1.294 174.509 175.510 0.488 0.000 1.129 287 N CA -0.218 53.021 53.050 0.315 0.000 0.931 287 N CB 0.942 39.639 38.487 0.349 0.000 1.193 287 N HN 0.420 nan 8.380 nan 0.000 0.500 288 F N -1.371 118.813 119.950 0.391 0.000 2.654 288 F HA 0.817 5.344 4.527 0.000 0.000 0.308 288 F C -1.427 174.611 175.800 0.397 0.000 1.108 288 F CA -1.607 56.643 58.000 0.417 0.000 0.957 288 F CB 0.976 40.255 39.000 0.464 0.000 1.309 288 F HN 0.393 nan 8.300 nan 0.000 0.446 289 A N 2.301 125.477 122.820 0.593 0.000 2.267 289 A HA 0.714 5.034 4.320 0.000 0.000 0.315 289 A C -0.250 177.670 177.584 0.560 0.000 1.297 289 A CA -0.033 52.285 52.037 0.469 0.000 0.865 289 A CB 0.022 19.201 19.000 0.298 0.000 1.165 289 A HN 1.162 nan 8.150 nan 0.000 0.513 290 S N 1.254 117.311 115.700 0.595 0.000 2.745 290 S HA 0.482 4.952 4.470 0.000 0.000 0.292 290 S C 1.395 176.192 174.600 0.328 0.000 1.127 290 S CA 0.205 58.682 58.200 0.462 0.000 1.007 290 S CB 0.905 64.420 63.200 0.525 0.000 1.165 290 S HN 1.451 nan 8.310 nan 0.000 0.544 291 S N -0.178 115.643 115.700 0.202 0.000 2.428 291 S HA -0.091 4.380 4.470 0.000 0.000 0.230 291 S C 1.559 176.289 174.600 0.216 0.000 1.014 291 S CA 1.404 59.681 58.200 0.128 0.000 0.957 291 S CB -1.469 61.751 63.200 0.034 0.000 0.784 291 S HN 0.747 nan 8.310 nan 0.000 0.499 292 T N 3.334 118.035 114.554 0.247 0.000 2.777 292 T HA -0.063 4.287 4.350 0.000 0.000 0.266 292 T C 1.454 176.353 174.700 0.333 0.000 1.040 292 T CA 1.703 63.960 62.100 0.260 0.000 1.141 292 T CB -0.536 68.466 68.868 0.224 0.000 0.868 292 T HN 0.878 nan 8.240 nan 0.000 0.444 293 N N 0.441 119.356 118.700 0.358 0.000 2.203 293 N HA 0.137 4.877 4.740 0.000 0.000 0.207 293 N C 1.144 176.859 175.510 0.342 0.000 1.130 293 N CA -0.268 53.009 53.050 0.378 0.000 0.861 293 N CB -0.817 37.880 38.487 0.351 0.000 1.005 293 N HN 0.267 nan 8.380 nan 0.000 0.507 294 F N 2.308 122.385 119.950 0.212 0.000 2.091 294 F HA -0.012 4.515 4.527 0.000 0.000 0.299 294 F C -0.869 175.063 175.800 0.221 0.000 1.103 294 F CA 1.307 59.417 58.000 0.183 0.000 1.228 294 F CB -1.027 38.015 39.000 0.070 0.000 0.984 294 F HN 0.022 nan 8.300 nan 0.000 0.477 295 P HA -0.190 nan 4.420 nan 0.000 0.215 295 P C 2.050 179.422 177.300 0.120 0.000 1.157 295 P CA 2.169 65.349 63.100 0.134 0.000 0.874 295 P CB -0.074 31.732 31.700 0.176 0.000 0.790 296 V N -0.751 119.248 119.914 0.141 0.000 2.358 296 V HA -0.168 3.952 4.120 0.000 0.000 0.246 296 V C 2.456 178.643 176.094 0.154 0.000 1.047 296 V CA 1.568 63.957 62.300 0.149 0.000 1.035 296 V CB -1.222 30.692 31.823 0.153 0.000 0.658 296 V HN -0.045 nan 8.190 nan 0.000 0.452 297 V N -0.365 119.628 119.914 0.132 0.000 2.332 297 V HA -0.291 3.829 4.120 0.000 0.000 0.248 297 V C 2.106 178.266 176.094 0.110 0.000 1.055 297 V CA 2.413 64.800 62.300 0.145 0.000 1.038 297 V CB -0.647 31.285 31.823 0.182 0.000 0.651 297 V HN 0.800 nan 8.190 nan 0.000 0.450 298 W N 0.842 121.980 121.300 -0.271 0.000 2.354 298 W HA -0.280 4.380 4.660 0.000 0.000 0.315 298 W C 2.612 179.119 176.519 -0.020 0.000 1.206 298 W CA 2.110 59.290 57.345 -0.276 0.000 1.290 298 W CB -0.679 28.348 29.460 -0.721 0.000 1.152 298 W HN 0.478 nan 8.180 nan 0.000 0.489 299 H N 0.865 119.882 119.070 -0.088 0.000 2.394 299 H HA -0.207 4.349 4.556 0.001 0.000 0.297 299 H C 2.175 177.409 175.328 -0.156 0.000 1.113 299 H CA 3.165 59.154 56.048 -0.098 0.000 1.277 299 H CB -0.194 29.584 29.762 0.027 0.000 1.370 299 H HN 0.109 nan 8.280 nan 0.000 0.506 300 K N -1.255 119.070 120.400 -0.125 0.000 2.067 300 K HA -0.006 4.314 4.320 0.000 0.000 0.203 300 K C 2.253 178.761 176.600 -0.154 0.000 1.048 300 K CA 1.271 57.479 56.287 -0.132 0.000 0.954 300 K CB 0.120 32.634 32.500 0.024 0.000 0.737 300 K HN 0.193 nan 8.250 nan 0.000 0.444 301 T N 1.571 116.061 114.554 -0.108 0.000 2.803 301 T HA -0.131 4.219 4.350 0.000 0.000 0.269 301 T C 2.021 176.582 174.700 -0.231 0.000 1.052 301 T CA 1.618 63.679 62.100 -0.064 0.000 1.136 301 T CB -0.293 68.671 68.868 0.160 0.000 0.864 301 T HN 0.180 nan 8.240 nan 0.000 0.467 302 V N 0.149 119.778 119.914 -0.476 0.000 2.323 302 V HA -0.016 4.104 4.120 0.000 0.000 0.244 302 V C 2.384 178.323 176.094 -0.258 0.000 1.041 302 V CA 1.095 63.138 62.300 -0.429 0.000 1.025 302 V CB -0.737 30.749 31.823 -0.562 0.000 0.656 302 V HN 0.239 nan 8.190 nan 0.000 0.451 303 R N 1.091 121.420 120.500 -0.284 0.000 2.083 303 R HA -0.067 4.273 4.340 0.000 0.000 0.237 303 R C 2.367 178.592 176.300 -0.126 0.000 1.137 303 R CA 1.940 57.918 56.100 -0.204 0.000 0.951 303 R CB -0.816 29.336 30.300 -0.247 0.000 0.851 303 R HN 0.659 nan 8.270 nan 0.000 0.434 304 G N -0.755 107.978 108.800 -0.112 0.000 2.796 304 G HA2 -0.014 3.946 3.960 0.000 0.000 0.210 304 G HA3 -0.014 3.946 3.960 0.000 0.000 0.210 304 G C 0.669 175.540 174.900 -0.047 0.000 1.146 304 G CA -0.213 44.849 45.100 -0.063 0.000 0.779 304 G HN 0.121 nan 8.290 nan 0.000 0.535 305 R N 0.039 120.506 120.500 -0.055 0.000 2.684 305 R HA 0.171 4.511 4.340 0.000 0.000 0.252 305 R C -2.252 174.034 176.300 -0.022 0.000 1.628 305 R CA -1.206 54.877 56.100 -0.030 0.000 1.622 305 R CB 1.742 32.029 30.300 -0.021 0.000 1.418 305 R HN 0.047 nan 8.270 nan 0.000 0.697 306 P HA -0.307 nan 4.420 nan 0.000 0.209 306 P C 1.252 178.571 177.300 0.033 0.000 1.167 306 P CA 1.438 64.526 63.100 -0.019 0.000 0.941 306 P CB 0.215 31.904 31.700 -0.018 0.000 0.787 307 K N -0.710 119.714 120.400 0.039 0.000 2.144 307 K HA -0.239 4.082 4.320 0.000 0.000 0.209 307 K C 1.974 178.638 176.600 0.107 0.000 1.047 307 K CA 1.607 57.933 56.287 0.066 0.000 0.927 307 K CB -0.768 31.761 32.500 0.048 0.000 0.716 307 K HN -0.022 nan 8.250 nan 0.000 0.454 308 L N 0.819 122.100 121.223 0.096 0.000 2.005 308 L HA -0.158 4.183 4.340 0.000 0.000 0.207 308 L C 2.379 179.421 176.870 0.286 0.000 1.072 308 L CA 2.374 57.298 54.840 0.140 0.000 0.744 308 L CB -0.833 41.264 42.059 0.064 0.000 0.895 308 L HN 0.350 nan 8.230 nan 0.000 0.433 309 S N -0.468 115.380 115.700 0.246 0.000 2.374 309 S HA -0.277 4.193 4.470 0.000 0.000 0.227 309 S C 2.181 177.088 174.600 0.512 0.000 1.037 309 S CA 1.415 59.820 58.200 0.342 0.000 1.024 309 S CB -0.739 62.370 63.200 -0.152 0.000 0.861 309 S HN 0.551 nan 8.310 nan 0.000 0.456 310 R N 1.842 122.535 120.500 0.322 0.000 2.081 310 R HA -0.068 4.272 4.340 0.000 0.000 0.235 310 R C 2.573 179.102 176.300 0.381 0.000 1.131 310 R CA 1.794 58.082 56.100 0.314 0.000 0.960 310 R CB -0.308 30.093 30.300 0.169 0.000 0.856 310 R HN 0.810 nan 8.270 nan 0.000 0.436 311 K N -0.954 119.656 120.400 0.351 0.000 2.305 311 K HA -0.113 4.207 4.320 0.000 0.000 0.199 311 K C 1.772 178.652 176.600 0.467 0.000 1.047 311 K CA 0.594 57.083 56.287 0.336 0.000 0.976 311 K CB -0.245 32.401 32.500 0.243 0.000 0.765 311 K HN 0.110 nan 8.250 nan 0.000 0.474 312 W N 1.704 123.213 121.300 0.347 0.000 2.355 312 W HA -0.176 4.485 4.660 0.001 0.000 0.309 312 W C 1.824 178.575 176.519 0.386 0.000 1.206 312 W CA 0.834 58.418 57.345 0.398 0.000 1.284 312 W CB -0.944 28.823 29.460 0.512 0.000 1.145 312 W HN 0.165 nan 8.180 nan 0.000 0.502 313 Y N 1.439 122.008 120.300 0.447 0.000 2.040 313 Y HA -0.370 4.180 4.550 0.000 0.000 0.275 313 Y C 2.742 178.696 175.900 0.090 0.000 1.171 313 Y CA 3.413 61.606 58.100 0.155 0.000 1.123 313 Y CB -0.755 37.855 38.460 0.250 0.000 0.963 313 Y HN -0.107 nan 8.280 nan 0.000 0.493 314 R N -0.362 120.355 120.500 0.363 0.000 2.133 314 R HA -0.248 4.092 4.340 0.000 0.000 0.245 314 R C 1.983 178.318 176.300 0.060 0.000 1.137 314 R CA 2.156 58.381 56.100 0.208 0.000 0.947 314 R CB -0.642 29.790 30.300 0.220 0.000 0.865 314 R HN 0.362 nan 8.270 nan 0.000 0.437 315 I N 0.880 121.523 120.570 0.121 0.000 2.315 315 I HA -0.195 3.975 4.170 0.000 0.000 0.248 315 I C 2.354 178.419 176.117 -0.086 0.000 1.117 315 I CA 1.255 62.602 61.300 0.079 0.000 1.404 315 I CB -1.059 37.085 38.000 0.240 0.000 1.071 315 I HN 0.208 nan 8.210 nan 0.000 0.419 316 L N 0.433 121.559 121.223 -0.162 0.000 2.027 316 L HA -0.206 4.134 4.340 0.000 0.000 0.206 316 L C 2.557 179.188 176.870 -0.398 0.000 1.074 316 L CA 1.292 55.918 54.840 -0.357 0.000 0.745 316 L CB -0.590 41.172 42.059 -0.494 0.000 0.898 316 L HN 0.188 nan 8.230 nan 0.000 0.433 317 K N -0.489 119.634 120.400 -0.461 0.000 2.218 317 K HA -0.231 4.089 4.320 0.000 0.000 0.205 317 K C 2.087 178.532 176.600 -0.258 0.000 1.046 317 K CA 1.268 57.311 56.287 -0.407 0.000 0.933 317 K CB 0.192 32.446 32.500 -0.411 0.000 0.728 317 K HN 0.270 nan 8.250 nan 0.000 0.454 318 Q N -0.448 119.220 119.800 -0.220 0.000 2.339 318 Q HA 0.001 4.341 4.340 0.000 0.000 0.205 318 Q C 1.372 177.229 176.000 -0.238 0.000 0.925 318 Q CA 0.800 56.498 55.803 -0.175 0.000 0.898 318 Q CB 0.643 29.316 28.738 -0.107 0.000 1.013 318 Q HN 0.316 nan 8.270 nan 0.000 0.504 319 E N -0.508 119.481 120.200 -0.351 0.000 2.290 319 E HA 0.052 4.402 4.350 0.000 0.000 0.197 319 E C 0.212 176.354 176.600 -0.764 0.000 0.948 319 E CA 0.513 56.584 56.400 -0.548 0.000 0.895 319 E CB 0.598 29.837 29.700 -0.769 0.000 0.865 319 E HN 0.302 nan 8.360 nan 0.000 0.486 320 H N -0.197 118.614 119.070 -0.430 0.000 2.439 320 H HA 0.224 4.781 4.556 0.000 0.000 0.228 320 H C -1.951 173.156 175.328 -0.368 0.000 1.423 320 H CA -1.661 54.156 56.048 -0.385 0.000 1.386 320 H CB 1.305 30.791 29.762 -0.460 0.000 1.641 320 H HN -0.067 nan 8.280 nan 0.000 0.508 321 P HA -0.232 nan 4.420 nan 0.000 0.217 321 P C 1.291 178.468 177.300 -0.204 0.000 1.158 321 P CA 1.602 64.574 63.100 -0.213 0.000 0.887 321 P CB 0.557 32.161 31.700 -0.161 0.000 0.792 322 E N -1.115 118.985 120.200 -0.167 0.000 2.204 322 E HA -0.122 4.228 4.350 0.000 0.000 0.195 322 E C 1.929 178.400 176.600 -0.215 0.000 0.990 322 E CA 0.810 57.118 56.400 -0.153 0.000 0.821 322 E CB -0.804 28.828 29.700 -0.113 0.000 0.750 322 E HN 0.262 nan 8.360 nan 0.000 0.477 323 L N -0.320 120.710 121.223 -0.321 0.000 2.179 323 L HA -0.011 4.330 4.340 0.000 0.000 0.208 323 L C 2.305 178.904 176.870 -0.453 0.000 1.096 323 L CA 0.806 55.343 54.840 -0.506 0.000 0.779 323 L CB -0.391 41.157 42.059 -0.852 0.000 0.922 323 L HN 0.174 nan 8.230 nan 0.000 0.443 324 A N -0.082 122.463 122.820 -0.459 0.000 1.898 324 A HA -0.127 4.193 4.320 0.000 0.000 0.216 324 A C 2.297 179.742 177.584 -0.231 0.000 1.181 324 A CA 1.514 53.234 52.037 -0.530 0.000 0.620 324 A CB -0.693 17.911 19.000 -0.659 0.000 0.819 324 A HN 0.176 nan 8.150 nan 0.000 0.442 325 V N -0.061 119.748 119.914 -0.175 0.000 2.295 325 V HA -0.228 3.892 4.120 0.000 0.000 0.246 325 V C 2.466 178.519 176.094 -0.069 0.000 1.049 325 V CA 1.839 64.090 62.300 -0.082 0.000 1.024 325 V CB -0.895 30.883 31.823 -0.076 0.000 0.648 325 V HN 0.551 nan 8.190 nan 0.000 0.447 326 L N 0.998 122.160 121.223 -0.102 0.000 2.013 326 L HA -0.171 4.169 4.340 0.000 0.000 0.212 326 L C 2.512 179.344 176.870 -0.062 0.000 1.073 326 L CA 2.480 57.288 54.840 -0.052 0.000 0.753 326 L CB -1.402 40.635 42.059 -0.037 0.000 0.890 326 L HN 0.268 nan 8.230 nan 0.000 0.432 327 A N -0.568 122.134 122.820 -0.196 0.000 1.851 327 A HA -0.258 4.062 4.320 0.000 0.000 0.216 327 A C 1.980 179.521 177.584 -0.072 0.000 1.195 327 A CA 2.022 53.805 52.037 -0.423 0.000 0.622 327 A CB -1.017 17.419 19.000 -0.940 0.000 0.831 327 A HN 0.576 nan 8.150 nan 0.000 0.444 328 D N -0.300 120.109 120.400 0.016 0.000 2.116 328 D HA -0.170 4.470 4.640 0.000 0.000 0.193 328 D C 2.208 178.544 176.300 0.059 0.000 0.998 328 D CA 1.657 55.697 54.000 0.066 0.000 0.836 328 D CB -0.740 40.103 40.800 0.072 0.000 0.951 328 D HN 0.430 nan 8.370 nan 0.000 0.449 329 S N 0.100 115.821 115.700 0.035 0.000 2.378 329 S HA -0.209 4.261 4.470 0.000 0.000 0.229 329 S C 2.050 176.688 174.600 0.063 0.000 1.052 329 S CA 1.900 60.123 58.200 0.039 0.000 1.084 329 S CB -0.442 62.772 63.200 0.023 0.000 0.950 329 S HN 0.186 nan 8.310 nan 0.000 0.440 330 V N 1.259 121.226 119.914 0.089 0.000 2.649 330 V HA -0.024 4.096 4.120 0.000 0.000 0.248 330 V C 1.807 178.001 176.094 0.166 0.000 1.054 330 V CA 2.105 64.482 62.300 0.128 0.000 1.073 330 V CB -0.740 31.184 31.823 0.168 0.000 0.699 330 V HN 0.453 nan 8.190 nan 0.000 0.463 331 D N 0.310 120.829 120.400 0.199 0.000 2.123 331 D HA -0.151 4.489 4.640 0.000 0.000 0.196 331 D C 1.922 178.297 176.300 0.125 0.000 0.992 331 D CA 1.829 55.949 54.000 0.201 0.000 0.833 331 D CB -0.075 40.850 40.800 0.209 0.000 0.954 331 D HN 0.443 nan 8.370 nan 0.000 0.455 332 L N -0.085 121.195 121.223 0.096 0.000 2.477 332 L HA 0.070 4.410 4.340 0.000 0.000 0.220 332 L C 1.885 178.791 176.870 0.060 0.000 1.106 332 L CA 0.062 54.942 54.840 0.067 0.000 0.851 332 L CB -0.043 42.048 42.059 0.052 0.000 0.994 332 L HN -0.113 nan 8.230 nan 0.000 0.462 333 Q N 1.204 121.044 119.800 0.066 0.000 2.541 333 Q HA -0.059 4.281 4.340 0.000 0.000 0.216 333 Q C -0.021 176.010 176.000 0.052 0.000 0.968 333 Q CA 0.340 56.176 55.803 0.054 0.000 0.989 333 Q CB 0.104 28.876 28.738 0.056 0.000 0.991 333 Q HN 0.493 nan 8.270 nan 0.000 0.549 334 E N 0.000 120.234 120.200 0.056 0.000 2.725 334 E HA 0.000 4.350 4.350 0.000 0.000 0.291 334 E CA 0.000 56.431 56.400 0.052 0.000 0.976 334 E CB 0.000 29.739 29.700 0.064 0.000 0.812 334 E HN 0.000 nan 8.360 nan 0.000 0.440