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 3kx6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQVKLSQERA KELAENASFI ASPGKGILAA DESTGTIQKR FDNVGVENTE DATA SEQUENCE KNRAEYRSIL FTTKGLGKYI SGCILFEETL FQQAPNGQNM VDLLRAEGIL DATA SEQUENCE PGIKVDKGLV TIPNTDEEVS TTGLDGLAER CQKYYNAGAR FAKWRAVLSI DATA SEQUENCE DVKKNKPSNL SILETAHTLA RYAAICQENG LVPIVEPEIL ADGDHSIEVC DATA SEQUENCE AEVTERVLAA VFKALNDHKV LLEGALLKPN MVTQGVDCKD KPAPQTVGFL DATA SEQUENCE TSRALRRTVP PALPGVMFLS GGQSESMATR HLNEINKCNK HPWSLSFSYG DATA SEQUENCE RALQSSVLKT WNGSMSNAAA AQDVLMKLAQ QNSEASLGSL KXXXXXXXXX DATA SEQUENCE XXXXXYIY 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 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 Q N 0.569 120.336 119.800 -0.054 0.000 2.274 2 Q HA 0.859 5.199 4.340 -0.000 0.000 0.260 2 Q C 0.537 176.508 176.000 -0.047 0.000 0.974 2 Q CA 0.147 55.922 55.803 -0.046 0.000 0.876 2 Q CB 1.886 30.596 28.738 -0.046 0.000 1.297 2 Q HN 1.727 nan 8.270 nan 0.000 0.446 3 V N 0.644 120.535 119.914 -0.039 0.000 2.599 3 V HA 0.190 4.310 4.120 -0.000 0.000 0.245 3 V C 1.456 177.527 176.094 -0.038 0.000 1.046 3 V CA 1.921 64.198 62.300 -0.038 0.000 1.065 3 V CB 0.044 31.849 31.823 -0.031 0.000 0.703 3 V HN 0.969 nan 8.190 nan 0.000 0.464 4 K N 0.678 121.057 120.400 -0.035 0.000 2.227 4 K HA 0.539 4.858 4.320 -0.000 0.000 0.280 4 K C -0.633 175.946 176.600 -0.036 0.000 1.041 4 K CA -0.568 55.700 56.287 -0.032 0.000 0.905 4 K CB 0.712 33.196 32.500 -0.027 0.000 1.068 4 K HN 0.189 nan 8.250 nan 0.000 0.470 5 L N 3.176 124.377 121.223 -0.036 0.000 2.477 5 L HA 0.199 4.539 4.340 -0.000 0.000 0.272 5 L C 0.870 177.722 176.870 -0.030 0.000 1.157 5 L CA 0.414 55.232 54.840 -0.037 0.000 0.889 5 L CB 0.333 42.370 42.059 -0.036 0.000 1.158 5 L HN 0.839 nan 8.230 nan 0.000 0.473 6 S N 3.709 119.390 115.700 -0.031 0.000 2.652 6 S HA 0.244 4.713 4.470 -0.000 0.000 0.270 6 S C 0.846 175.434 174.600 -0.019 0.000 1.243 6 S CA -0.627 57.558 58.200 -0.024 0.000 0.999 6 S CB 1.116 64.300 63.200 -0.026 0.000 0.973 6 S HN 0.677 nan 8.310 nan 0.000 0.544 7 Q N 0.785 120.576 119.800 -0.014 0.000 2.077 7 Q HA -0.177 4.162 4.340 -0.000 0.000 0.206 7 Q C 1.951 177.945 176.000 -0.009 0.000 0.989 7 Q CA 2.157 57.954 55.803 -0.010 0.000 0.853 7 Q CB -0.702 28.031 28.738 -0.007 0.000 0.907 7 Q HN 0.945 nan 8.270 nan 0.000 0.418 8 E N 0.760 120.953 120.200 -0.011 0.000 2.106 8 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 8 E C 1.899 178.493 176.600 -0.009 0.000 0.984 8 E CA 1.139 57.534 56.400 -0.008 0.000 0.806 8 E CB 0.029 29.723 29.700 -0.009 0.000 0.750 8 E HN 0.220 nan 8.360 nan 0.000 0.458 9 R N -0.488 120.001 120.500 -0.019 0.000 2.119 9 R HA 0.106 4.446 4.340 -0.000 0.000 0.222 9 R C 2.302 178.593 176.300 -0.016 0.000 1.088 9 R CA 0.846 56.930 56.100 -0.026 0.000 0.984 9 R CB -0.239 30.031 30.300 -0.050 0.000 0.884 9 R HN 0.199 nan 8.270 nan 0.000 0.447 10 A N 1.675 124.486 122.820 -0.015 0.000 1.908 10 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 10 A C 2.052 179.637 177.584 0.002 0.000 1.181 10 A CA 1.602 53.634 52.037 -0.008 0.000 0.627 10 A CB -0.375 18.620 19.000 -0.008 0.000 0.818 10 A HN 0.222 nan 8.150 nan 0.000 0.445 11 K N -0.204 120.198 120.400 0.003 0.000 2.057 11 K HA -0.218 4.101 4.320 -0.000 0.000 0.207 11 K C 2.111 178.721 176.600 0.015 0.000 1.049 11 K CA 1.724 58.016 56.287 0.009 0.000 0.931 11 K CB -0.205 32.298 32.500 0.006 0.000 0.714 11 K HN 0.640 nan 8.250 nan 0.000 0.440 12 E N 0.649 120.859 120.200 0.017 0.000 2.077 12 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 12 E C 2.076 178.700 176.600 0.040 0.000 0.989 12 E CA 1.079 57.498 56.400 0.031 0.000 0.800 12 E CB -0.067 29.661 29.700 0.046 0.000 0.746 12 E HN 0.352 nan 8.360 nan 0.000 0.452 13 L N 0.525 121.768 121.223 0.033 0.000 2.017 13 L HA -0.164 4.175 4.340 -0.000 0.000 0.208 13 L C 2.766 179.656 176.870 0.033 0.000 1.073 13 L CA 1.200 56.062 54.840 0.036 0.000 0.745 13 L CB -0.527 41.542 42.059 0.016 0.000 0.894 13 L HN 0.212 nan 8.230 nan 0.000 0.432 14 A N -0.085 122.751 122.820 0.026 0.000 1.877 14 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 14 A C 2.177 179.783 177.584 0.036 0.000 1.186 14 A CA 1.774 53.827 52.037 0.027 0.000 0.620 14 A CB -0.491 18.522 19.000 0.022 0.000 0.822 14 A HN 0.453 nan 8.150 nan 0.000 0.443 15 E N -0.188 120.035 120.200 0.037 0.000 2.077 15 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 15 E C 1.904 178.549 176.600 0.075 0.000 0.989 15 E CA 1.412 57.841 56.400 0.049 0.000 0.800 15 E CB -0.292 29.426 29.700 0.030 0.000 0.746 15 E HN 0.759 nan 8.360 nan 0.000 0.452 16 N N 0.338 119.075 118.700 0.062 0.000 2.142 16 N HA -0.125 4.614 4.740 -0.000 0.000 0.186 16 N C 1.874 177.438 175.510 0.089 0.000 1.023 16 N CA 0.745 53.844 53.050 0.082 0.000 0.852 16 N CB -0.062 38.469 38.487 0.072 0.000 0.998 16 N HN 0.079 nan 8.380 nan 0.000 0.424 17 A N 0.580 123.428 122.820 0.046 0.000 1.898 17 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 17 A C 2.320 179.901 177.584 -0.005 0.000 1.181 17 A CA 1.345 53.382 52.037 -0.000 0.000 0.620 17 A CB -0.530 18.471 19.000 0.002 0.000 0.819 17 A HN 0.158 nan 8.150 nan 0.000 0.442 18 S N -1.131 114.587 115.700 0.030 0.000 2.382 18 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 18 S C 1.632 176.240 174.600 0.014 0.000 1.027 18 S CA 1.385 59.597 58.200 0.020 0.000 0.991 18 S CB -0.497 62.726 63.200 0.038 0.000 0.823 18 S HN 0.613 nan 8.310 nan 0.000 0.469 19 F N 2.321 122.234 119.950 -0.061 0.000 2.102 19 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 19 F C 1.845 177.578 175.800 -0.111 0.000 1.105 19 F CA 1.293 59.250 58.000 -0.070 0.000 1.239 19 F CB -0.404 38.560 39.000 -0.059 0.000 0.991 19 F HN 0.104 nan 8.300 nan 0.000 0.474 20 I N 0.351 120.872 120.570 -0.083 0.000 2.264 20 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 20 I C 2.304 178.224 176.117 -0.327 0.000 1.111 20 I CA 1.299 62.440 61.300 -0.265 0.000 1.382 20 I CB -0.798 37.001 38.000 -0.335 0.000 1.060 20 I HN 0.245 nan 8.210 nan 0.000 0.418 21 A N 0.008 122.688 122.820 -0.234 0.000 2.259 21 A HA 0.116 4.436 4.320 -0.000 0.000 0.208 21 A C 1.088 178.560 177.584 -0.187 0.000 1.201 21 A CA -0.063 51.858 52.037 -0.192 0.000 0.824 21 A CB -0.426 18.511 19.000 -0.105 0.000 0.838 21 A HN 0.276 nan 8.150 nan 0.000 0.485 22 S N 2.187 117.720 115.700 -0.277 0.000 2.593 22 S HA 0.168 4.638 4.470 -0.000 0.000 0.300 22 S C -2.409 172.092 174.600 -0.165 0.000 1.267 22 S CA -0.292 57.757 58.200 -0.252 0.000 1.065 22 S CB 0.066 63.012 63.200 -0.424 0.000 0.807 22 S HN 0.283 nan 8.310 nan 0.000 0.499 23 P HA 0.163 nan 4.420 nan 0.000 0.264 23 P C 0.952 178.235 177.300 -0.028 0.000 1.193 23 P CA 0.946 64.020 63.100 -0.042 0.000 0.763 23 P CB 0.201 31.891 31.700 -0.017 0.000 0.810 24 G N 1.842 110.648 108.800 0.010 0.000 2.176 24 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.253 24 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.253 24 G C 0.043 174.997 174.900 0.090 0.000 0.979 24 G CA -0.134 45.008 45.100 0.070 0.000 0.641 24 G HN 0.537 nan 8.290 nan 0.000 0.530 25 K N -0.170 120.208 120.400 -0.036 0.000 2.281 25 K HA 0.719 5.038 4.320 -0.000 0.000 0.242 25 K C 0.351 176.727 176.600 -0.373 0.000 0.971 25 K CA -0.295 55.925 56.287 -0.112 0.000 0.834 25 K CB 2.233 34.605 32.500 -0.214 0.000 1.181 25 K HN 0.411 nan 8.250 nan 0.000 0.435 26 G N 0.670 109.068 108.800 -0.670 0.000 2.827 26 G HA2 0.603 4.563 3.960 -0.000 0.000 0.296 26 G HA3 0.603 4.563 3.960 -0.000 0.000 0.296 26 G C -1.368 173.044 174.900 -0.813 0.000 1.362 26 G CA -0.775 43.496 45.100 -1.381 0.000 0.809 26 G HN 0.422 nan 8.290 nan 0.000 0.522 27 I N 0.400 120.535 120.570 -0.724 0.000 2.441 27 I HA 0.349 4.518 4.170 -0.000 0.000 0.295 27 I C -0.777 175.378 176.117 0.062 0.000 0.994 27 I CA -0.738 60.437 61.300 -0.208 0.000 1.144 27 I CB 2.033 39.946 38.000 -0.146 0.000 1.314 27 I HN 0.281 nan 8.210 nan 0.000 0.445 28 L N 7.099 128.419 121.223 0.162 0.000 2.260 28 L HA 0.545 4.884 4.340 -0.000 0.000 0.289 28 L C 0.227 177.231 176.870 0.224 0.000 1.057 28 L CA -0.053 54.930 54.840 0.239 0.000 0.811 28 L CB 0.878 43.079 42.059 0.235 0.000 1.184 28 L HN 0.670 nan 8.230 nan 0.000 0.429 29 A N 5.060 128.020 122.820 0.234 0.000 2.666 29 A HA 0.633 4.953 4.320 -0.000 0.000 0.312 29 A C 0.688 178.382 177.584 0.183 0.000 1.471 29 A CA 0.185 52.343 52.037 0.202 0.000 1.134 29 A CB -0.243 18.877 19.000 0.200 0.000 1.129 29 A HN 1.051 nan 8.150 nan 0.000 0.539 30 A N 2.820 125.749 122.820 0.183 0.000 2.713 30 A HA 0.353 4.672 4.320 -0.000 0.000 0.296 30 A C 0.475 178.150 177.584 0.152 0.000 1.255 30 A CA 0.170 52.317 52.037 0.183 0.000 0.955 30 A CB -0.086 19.079 19.000 0.275 0.000 1.149 30 A HN 0.708 nan 8.150 nan 0.000 0.538 31 D N -0.246 120.226 120.400 0.121 0.000 2.587 31 D HA 0.129 4.768 4.640 -0.000 0.000 0.233 31 D C -0.583 175.742 176.300 0.042 0.000 1.213 31 D CA -0.196 53.878 54.000 0.123 0.000 0.827 31 D CB -0.146 40.720 40.800 0.111 0.000 1.006 31 D HN 0.285 nan 8.370 nan 0.000 0.490 32 E N 0.942 121.122 120.200 -0.033 0.000 2.366 32 E HA 0.171 4.521 4.350 -0.000 0.000 0.266 32 E C 0.698 177.016 176.600 -0.470 0.000 1.015 32 E CA -0.225 56.068 56.400 -0.179 0.000 0.906 32 E CB 0.833 30.443 29.700 -0.151 0.000 0.979 32 E HN 0.304 nan 8.360 nan 0.000 0.443 33 S N 1.858 117.134 115.700 -0.707 0.000 2.606 33 S HA 0.032 4.502 4.470 -0.000 0.000 0.257 33 S C 1.081 175.238 174.600 -0.738 0.000 1.327 33 S CA -0.210 57.183 58.200 -1.345 0.000 0.984 33 S CB 0.788 63.461 63.200 -0.877 0.000 0.941 33 S HN 0.510 nan 8.310 nan 0.000 0.576 34 T N 1.163 115.358 114.554 -0.598 0.000 2.720 34 T HA -0.029 4.321 4.350 -0.000 0.000 0.268 34 T C 2.015 176.584 174.700 -0.218 0.000 1.037 34 T CA 1.705 63.644 62.100 -0.268 0.000 1.144 34 T CB -1.238 67.573 68.868 -0.095 0.000 0.864 34 T HN 0.857 nan 8.240 nan 0.000 0.444 35 G N 0.957 109.638 108.800 -0.199 0.000 2.408 35 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.217 35 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.217 35 G C 1.711 176.520 174.900 -0.152 0.000 1.150 35 G CA 1.330 46.346 45.100 -0.140 0.000 0.776 35 G HN 0.464 nan 8.290 nan 0.000 0.542 36 T N 1.061 115.496 114.554 -0.198 0.000 2.770 36 T HA -0.063 4.287 4.350 -0.000 0.000 0.263 36 T C 2.281 176.863 174.700 -0.196 0.000 1.039 36 T CA 0.874 62.871 62.100 -0.171 0.000 1.142 36 T CB -0.111 68.651 68.868 -0.176 0.000 0.868 36 T HN 0.137 nan 8.240 nan 0.000 0.435 37 I N 1.356 121.756 120.570 -0.283 0.000 2.454 37 I HA -0.140 4.029 4.170 -0.000 0.000 0.254 37 I C 2.487 178.356 176.117 -0.414 0.000 1.156 37 I CA 1.136 62.183 61.300 -0.422 0.000 1.433 37 I CB -0.328 37.339 38.000 -0.555 0.000 1.082 37 I HN 0.120 nan 8.210 nan 0.000 0.432 38 Q N 1.207 120.863 119.800 -0.241 0.000 2.112 38 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 38 Q C 2.305 178.283 176.000 -0.036 0.000 0.987 38 Q CA 3.166 58.907 55.803 -0.104 0.000 0.858 38 Q CB -0.396 28.300 28.738 -0.069 0.000 0.905 38 Q HN 0.501 nan 8.270 nan 0.000 0.420 39 K N 0.516 120.882 120.400 -0.057 0.000 2.031 39 K HA -0.041 4.278 4.320 -0.000 0.000 0.205 39 K C 2.002 178.606 176.600 0.007 0.000 1.049 39 K CA 1.357 57.630 56.287 -0.022 0.000 0.939 39 K CB -0.704 31.775 32.500 -0.035 0.000 0.717 39 K HN 0.242 nan 8.250 nan 0.000 0.438 40 R N -0.552 119.939 120.500 -0.015 0.000 2.105 40 R HA -0.028 4.312 4.340 -0.000 0.000 0.239 40 R C 2.078 178.489 176.300 0.185 0.000 1.135 40 R CA 1.379 57.504 56.100 0.041 0.000 0.967 40 R CB -0.723 29.574 30.300 -0.004 0.000 0.861 40 R HN 0.478 nan 8.270 nan 0.000 0.442 41 F N 1.558 121.478 119.950 -0.050 0.000 2.234 41 F HA -0.041 4.485 4.527 -0.000 0.000 0.296 41 F C 1.984 177.751 175.800 -0.055 0.000 1.089 41 F CA 0.319 58.289 58.000 -0.050 0.000 1.343 41 F CB -0.689 38.297 39.000 -0.025 0.000 1.040 41 F HN -0.051 nan 8.300 nan 0.000 0.498 42 D N 0.168 120.657 120.400 0.147 0.000 2.123 42 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 42 D C 2.208 178.522 176.300 0.024 0.000 0.992 42 D CA 1.563 55.597 54.000 0.056 0.000 0.833 42 D CB -0.955 39.864 40.800 0.032 0.000 0.954 42 D HN 0.384 nan 8.370 nan 0.000 0.455 43 N N 0.332 119.051 118.700 0.031 0.000 2.348 43 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 43 N C 1.775 177.278 175.510 -0.011 0.000 1.019 43 N CA 1.663 54.718 53.050 0.009 0.000 0.880 43 N CB -0.378 38.118 38.487 0.015 0.000 0.965 43 N HN 0.252 nan 8.380 nan 0.000 0.437 44 V N -5.043 114.856 119.914 -0.024 0.000 3.159 44 V HA 0.690 4.810 4.120 -0.000 0.000 0.333 44 V C 1.311 177.326 176.094 -0.133 0.000 1.424 44 V CA 0.363 62.614 62.300 -0.080 0.000 1.125 44 V CB -0.431 31.334 31.823 -0.098 0.000 1.075 44 V HN 0.957 nan 8.190 nan 0.000 0.482 45 G N 0.493 109.235 108.800 -0.096 0.000 2.153 45 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.252 45 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.252 45 G C 0.064 174.869 174.900 -0.159 0.000 0.994 45 G CA 0.301 45.335 45.100 -0.110 0.000 0.698 45 G HN 0.958 nan 8.290 nan 0.000 0.521 46 V N 0.700 120.491 119.914 -0.204 0.000 2.407 46 V HA 0.406 4.526 4.120 -0.000 0.000 0.278 46 V C 0.777 176.791 176.094 -0.133 0.000 1.037 46 V CA -0.661 61.443 62.300 -0.326 0.000 0.900 46 V CB 1.771 33.156 31.823 -0.730 0.000 0.983 46 V HN 0.449 nan 8.190 nan 0.000 0.459 47 E N 3.853 124.000 120.200 -0.087 0.000 2.376 47 E HA -0.007 4.343 4.350 -0.000 0.000 0.266 47 E C 0.179 176.879 176.600 0.167 0.000 1.009 47 E CA -0.320 56.100 56.400 0.033 0.000 0.902 47 E CB 0.418 30.123 29.700 0.008 0.000 0.972 47 E HN 0.638 nan 8.360 nan 0.000 0.439 48 N N 3.760 122.601 118.700 0.235 0.000 3.050 48 N HA 0.008 4.748 4.740 -0.000 0.000 0.289 48 N C -1.230 174.395 175.510 0.191 0.000 1.209 48 N CA -0.087 53.150 53.050 0.311 0.000 1.154 48 N CB -0.036 38.551 38.487 0.166 0.000 1.444 48 N HN 0.425 nan 8.380 nan 0.000 0.529 49 T N -1.740 112.938 114.554 0.206 0.000 2.934 49 T HA 0.209 4.559 4.350 -0.000 0.000 0.283 49 T C 1.036 175.838 174.700 0.170 0.000 1.005 49 T CA -0.752 61.436 62.100 0.147 0.000 1.041 49 T CB 1.790 70.727 68.868 0.115 0.000 1.042 49 T HN 0.228 nan 8.240 nan 0.000 0.505 50 E N 0.942 121.219 120.200 0.128 0.000 2.160 50 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 50 E C 1.758 178.442 176.600 0.140 0.000 0.991 50 E CA 1.377 57.853 56.400 0.128 0.000 0.810 50 E CB -0.106 29.655 29.700 0.101 0.000 0.742 50 E HN 0.804 nan 8.360 nan 0.000 0.466 51 K N 0.061 120.539 120.400 0.131 0.000 2.057 51 K HA -0.135 4.184 4.320 -0.000 0.000 0.207 51 K C 1.946 178.653 176.600 0.177 0.000 1.049 51 K CA 1.517 57.882 56.287 0.129 0.000 0.931 51 K CB 0.024 32.587 32.500 0.104 0.000 0.714 51 K HN 0.035 nan 8.250 nan 0.000 0.440 52 N N 0.585 119.425 118.700 0.232 0.000 2.216 52 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 52 N C 1.653 177.434 175.510 0.452 0.000 1.017 52 N CA 0.944 54.199 53.050 0.341 0.000 0.861 52 N CB -0.056 38.608 38.487 0.295 0.000 0.986 52 N HN 0.217 nan 8.380 nan 0.000 0.428 53 R N 0.738 121.491 120.500 0.421 0.000 2.081 53 R HA 0.013 4.352 4.340 -0.000 0.000 0.235 53 R C 2.152 178.561 176.300 0.182 0.000 1.131 53 R CA 1.318 57.619 56.100 0.335 0.000 0.960 53 R CB -0.343 30.070 30.300 0.189 0.000 0.856 53 R HN 0.162 nan 8.270 nan 0.000 0.436 54 A N 1.288 124.189 122.820 0.135 0.000 1.902 54 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 54 A C 2.086 179.672 177.584 0.004 0.000 1.181 54 A CA 1.570 53.644 52.037 0.062 0.000 0.623 54 A CB -0.443 18.603 19.000 0.076 0.000 0.818 54 A HN 0.443 nan 8.150 nan 0.000 0.443 55 E N -1.607 118.627 120.200 0.055 0.000 2.051 55 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 55 E C 1.917 178.396 176.600 -0.202 0.000 0.991 55 E CA 1.543 57.947 56.400 0.006 0.000 0.799 55 E CB -0.388 29.409 29.700 0.162 0.000 0.748 55 E HN 0.658 nan 8.360 nan 0.000 0.449 56 Y N 1.185 121.230 120.300 -0.425 0.000 2.145 56 Y HA -0.154 4.396 4.550 -0.000 0.000 0.286 56 Y C 2.252 177.818 175.900 -0.558 0.000 1.145 56 Y CA 1.905 59.518 58.100 -0.811 0.000 1.148 56 Y CB -0.292 37.786 38.460 -0.637 0.000 0.981 56 Y HN -0.062 nan 8.280 nan 0.000 0.507 57 R N 0.483 120.622 120.500 -0.603 0.000 2.096 57 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 57 R C 2.786 178.501 176.300 -0.975 0.000 1.127 57 R CA 1.559 57.088 56.100 -0.952 0.000 0.968 57 R CB -0.943 28.987 30.300 -0.616 0.000 0.861 57 R HN 0.562 nan 8.270 nan 0.000 0.440 58 S N -0.097 115.313 115.700 -0.484 0.000 2.402 58 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 58 S C 2.011 176.443 174.600 -0.281 0.000 1.021 58 S CA 1.054 59.090 58.200 -0.272 0.000 0.974 58 S CB -0.423 62.709 63.200 -0.113 0.000 0.800 58 S HN 0.239 nan 8.310 nan 0.000 0.484 59 I N 1.626 121.967 120.570 -0.382 0.000 2.179 59 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 59 I C 2.491 178.420 176.117 -0.313 0.000 1.088 59 I CA 1.217 62.325 61.300 -0.320 0.000 1.357 59 I CB -0.479 37.279 38.000 -0.403 0.000 1.051 59 I HN 0.277 nan 8.210 nan 0.000 0.409 60 L N -0.215 120.688 121.223 -0.534 0.000 1.990 60 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 60 L C 2.255 179.096 176.870 -0.048 0.000 1.072 60 L CA 1.514 56.124 54.840 -0.384 0.000 0.755 60 L CB -0.693 40.977 42.059 -0.649 0.000 0.889 60 L HN 0.198 nan 8.230 nan 0.000 0.432 61 F N -0.469 119.400 119.950 -0.134 0.000 2.811 61 F HA -0.000 4.527 4.527 -0.000 0.000 0.301 61 F C 2.176 177.944 175.800 -0.054 0.000 1.151 61 F CA 0.608 58.562 58.000 -0.077 0.000 1.412 61 F CB -1.355 37.600 39.000 -0.075 0.000 1.113 61 F HN 0.147 nan 8.300 nan 0.000 0.579 62 T N -4.359 110.247 114.554 0.087 0.000 3.134 62 T HA 0.100 4.450 4.350 -0.000 0.000 0.260 62 T C 0.645 175.365 174.700 0.034 0.000 1.027 62 T CA -0.098 62.031 62.100 0.048 0.000 0.913 62 T CB -0.760 68.118 68.868 0.017 0.000 1.046 62 T HN -0.100 nan 8.240 nan 0.000 0.553 63 T N 3.769 118.349 114.554 0.044 0.000 2.761 63 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 63 T C 0.568 175.297 174.700 0.049 0.000 0.931 63 T CA -0.182 61.944 62.100 0.044 0.000 1.164 63 T CB 0.059 68.962 68.868 0.058 0.000 0.876 63 T HN 0.717 nan 8.240 nan 0.000 0.534 64 K N 1.911 122.334 120.400 0.038 0.000 2.447 64 K HA 0.469 4.789 4.320 -0.000 0.000 0.281 64 K C 1.471 178.086 176.600 0.025 0.000 1.031 64 K CA -0.041 56.263 56.287 0.028 0.000 1.019 64 K CB -0.664 31.849 32.500 0.023 0.000 0.918 64 K HN 1.213 nan 8.250 nan 0.000 0.476 65 G N 0.985 109.786 108.800 0.002 0.000 2.179 65 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 65 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 65 G C 1.024 175.889 174.900 -0.058 0.000 0.977 65 G CA 0.608 45.683 45.100 -0.041 0.000 0.641 65 G HN 1.240 nan 8.290 nan 0.000 0.533 66 L N 1.495 122.730 121.223 0.021 0.000 2.081 66 L HA 0.165 4.504 4.340 -0.000 0.000 0.212 66 L C 2.691 179.583 176.870 0.036 0.000 1.080 66 L CA 3.243 58.130 54.840 0.079 0.000 0.754 66 L CB -0.785 41.338 42.059 0.107 0.000 0.893 66 L HN 0.419 nan 8.230 nan 0.000 0.433 67 G N -1.356 107.440 108.800 -0.006 0.000 2.498 67 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 67 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 67 G C 1.663 176.511 174.900 -0.086 0.000 1.119 67 G CA 0.976 46.068 45.100 -0.013 0.000 0.766 67 G HN 0.533 nan 8.290 nan 0.000 0.552 68 K N -0.164 120.097 120.400 -0.232 0.000 2.283 68 K HA 0.038 4.358 4.320 -0.000 0.000 0.202 68 K C 1.871 178.236 176.600 -0.391 0.000 1.048 68 K CA 1.413 57.453 56.287 -0.411 0.000 0.948 68 K CB -0.583 31.501 32.500 -0.693 0.000 0.742 68 K HN 0.538 nan 8.250 nan 0.000 0.458 69 Y N -1.400 118.926 120.300 0.042 0.000 2.423 69 Y HA 0.402 4.952 4.550 -0.000 0.000 0.257 69 Y C 0.293 176.245 175.900 0.087 0.000 1.087 69 Y CA -1.448 56.700 58.100 0.080 0.000 1.258 69 Y CB 0.920 39.452 38.460 0.120 0.000 1.237 69 Y HN -0.028 nan 8.280 nan 0.000 0.517 70 I N 0.930 121.596 120.570 0.161 0.000 2.389 70 I HA 0.199 4.369 4.170 -0.000 0.000 0.288 70 I C 1.043 177.154 176.117 -0.010 0.000 0.999 70 I CA -0.375 60.976 61.300 0.084 0.000 1.129 70 I CB 1.595 39.680 38.000 0.143 0.000 1.288 70 I HN 0.045 nan 8.210 nan 0.000 0.444 71 S N 3.634 119.266 115.700 -0.114 0.000 2.470 71 S HA 0.290 4.760 4.470 -0.000 0.000 0.222 71 S C 0.795 175.423 174.600 0.047 0.000 1.024 71 S CA 0.103 58.221 58.200 -0.137 0.000 0.931 71 S CB 0.622 63.568 63.200 -0.423 0.000 0.791 71 S HN 0.713 nan 8.310 nan 0.000 0.513 72 G N -0.514 108.277 108.800 -0.015 0.000 2.696 72 G HA2 0.530 4.490 3.960 -0.000 0.000 0.295 72 G HA3 0.530 4.490 3.960 -0.000 0.000 0.295 72 G C -1.812 173.214 174.900 0.211 0.000 1.398 72 G CA -0.629 44.550 45.100 0.132 0.000 0.920 72 G HN 0.375 nan 8.290 nan 0.000 0.492 73 C N 2.633 122.104 119.300 0.285 0.000 2.381 73 C HA 0.633 5.093 4.460 -0.000 0.000 0.328 73 C C 0.033 175.078 174.990 0.092 0.000 1.190 73 C CA -0.875 58.232 59.018 0.149 0.000 1.369 73 C CB -0.910 26.784 27.740 -0.076 0.000 2.029 73 C HN 0.593 nan 8.230 nan 0.000 0.448 74 I N 6.936 127.596 120.570 0.149 0.000 2.471 74 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 74 I C 0.020 176.131 176.117 -0.009 0.000 1.079 74 I CA 0.369 61.658 61.300 -0.019 0.000 1.398 74 I CB 0.375 38.434 38.000 0.099 0.000 1.403 74 I HN 0.451 nan 8.210 nan 0.000 0.530 75 L N 5.714 126.875 121.223 -0.103 0.000 2.330 75 L HA 0.491 4.831 4.340 -0.000 0.000 0.271 75 L C -0.227 176.656 176.870 0.022 0.000 1.013 75 L CA -0.790 54.041 54.840 -0.015 0.000 0.816 75 L CB 1.715 43.715 42.059 -0.099 0.000 1.287 75 L HN 0.398 nan 8.230 nan 0.000 0.435 76 F N 1.012 120.930 119.950 -0.053 0.000 2.410 76 F HA 0.078 4.605 4.527 -0.000 0.000 0.334 76 F C 1.524 177.287 175.800 -0.060 0.000 1.134 76 F CA -0.014 57.953 58.000 -0.057 0.000 1.227 76 F CB 0.797 39.786 39.000 -0.018 0.000 1.194 76 F HN 0.656 nan 8.300 nan 0.000 0.571 77 E N 2.313 121.984 120.200 -0.882 0.000 2.097 77 E HA -0.315 4.035 4.350 -0.000 0.000 0.196 77 E C 1.877 178.364 176.600 -0.190 0.000 1.000 77 E CA 1.870 57.953 56.400 -0.527 0.000 0.804 77 E CB -0.206 29.194 29.700 -0.500 0.000 0.740 77 E HN 0.887 nan 8.360 nan 0.000 0.454 78 E N -0.570 119.464 120.200 -0.278 0.000 2.065 78 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 78 E C 1.881 178.566 176.600 0.141 0.000 1.016 78 E CA 2.209 58.656 56.400 0.079 0.000 0.818 78 E CB -0.085 29.762 29.700 0.245 0.000 0.749 78 E HN 0.271 nan 8.360 nan 0.000 0.453 79 T N 1.387 116.021 114.554 0.134 0.000 2.821 79 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 79 T C 1.791 176.509 174.700 0.030 0.000 1.046 79 T CA 0.945 63.120 62.100 0.126 0.000 1.139 79 T CB -0.259 68.719 68.868 0.183 0.000 0.871 79 T HN 0.128 nan 8.240 nan 0.000 0.454 80 L N 0.463 121.628 121.223 -0.096 0.000 2.127 80 L HA 0.039 4.379 4.340 -0.000 0.000 0.211 80 L C 1.141 177.739 176.870 -0.455 0.000 1.089 80 L CA 1.704 56.343 54.840 -0.334 0.000 0.757 80 L CB -0.588 41.144 42.059 -0.545 0.000 0.899 80 L HN 0.207 nan 8.230 nan 0.000 0.434 81 F N -1.171 118.766 119.950 -0.022 0.000 2.641 81 F HA 0.305 4.832 4.527 -0.000 0.000 0.302 81 F C 1.138 176.948 175.800 0.016 0.000 1.098 81 F CA -0.233 57.768 58.000 0.001 0.000 1.318 81 F CB -0.200 38.802 39.000 0.004 0.000 1.035 81 F HN 0.123 nan 8.300 nan 0.000 0.551 82 Q N 0.869 120.748 119.800 0.131 0.000 2.226 82 Q HA 0.397 4.737 4.340 -0.000 0.000 0.256 82 Q C -0.618 175.432 176.000 0.083 0.000 0.962 82 Q CA -0.573 55.300 55.803 0.116 0.000 0.887 82 Q CB 1.310 30.117 28.738 0.116 0.000 1.282 82 Q HN 0.266 nan 8.270 nan 0.000 0.449 83 Q N 0.623 120.469 119.800 0.077 0.000 2.266 83 Q HA 0.605 4.945 4.340 -0.000 0.000 0.261 83 Q C -0.919 175.116 176.000 0.059 0.000 0.985 83 Q CA -0.699 55.141 55.803 0.061 0.000 0.873 83 Q CB 1.928 30.698 28.738 0.053 0.000 1.306 83 Q HN 0.739 nan 8.270 nan 0.000 0.447 84 A N 2.490 125.341 122.820 0.051 0.000 2.327 84 A HA 0.222 4.542 4.320 -0.000 0.000 0.255 84 A C -1.641 175.964 177.584 0.036 0.000 1.099 84 A CA -1.029 51.030 52.037 0.037 0.000 0.801 84 A CB -0.442 18.577 19.000 0.031 0.000 1.062 84 A HN 0.580 nan 8.150 nan 0.000 0.496 85 P HA -0.176 nan 4.420 nan 0.000 0.217 85 P C 0.743 178.063 177.300 0.032 0.000 1.151 85 P CA 1.806 64.928 63.100 0.037 0.000 0.849 85 P CB -0.096 31.627 31.700 0.038 0.000 0.787 86 N N -1.502 117.215 118.700 0.028 0.000 2.383 86 N HA 0.065 4.805 4.740 -0.000 0.000 0.192 86 N C 1.198 176.723 175.510 0.025 0.000 1.141 86 N CA 0.826 53.891 53.050 0.025 0.000 0.851 86 N CB -0.858 37.642 38.487 0.022 0.000 0.976 86 N HN 0.212 nan 8.380 nan 0.000 0.465 87 G N -0.700 108.118 108.800 0.029 0.000 2.195 87 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 87 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 87 G C -0.293 174.623 174.900 0.027 0.000 0.984 87 G CA 0.010 45.127 45.100 0.028 0.000 0.633 87 G HN 0.497 nan 8.290 nan 0.000 0.525 88 Q N 1.066 120.881 119.800 0.026 0.000 2.332 88 Q HA 0.290 4.630 4.340 -0.000 0.000 0.263 88 Q C 0.004 176.022 176.000 0.029 0.000 0.979 88 Q CA -0.514 55.303 55.803 0.024 0.000 0.885 88 Q CB 0.438 29.190 28.738 0.022 0.000 1.218 88 Q HN 0.352 nan 8.270 nan 0.000 0.405 89 N N 2.702 121.413 118.700 0.018 0.000 2.458 89 N HA -0.050 4.690 4.740 -0.000 0.000 0.258 89 N C 1.020 176.540 175.510 0.017 0.000 1.219 89 N CA 0.250 53.309 53.050 0.014 0.000 0.902 89 N CB 0.585 39.065 38.487 -0.011 0.000 1.076 89 N HN 0.562 nan 8.380 nan 0.000 0.455 90 M N 1.511 121.135 119.600 0.039 0.000 2.106 90 M HA -0.147 4.333 4.480 -0.000 0.000 0.259 90 M C 1.869 178.143 176.300 -0.044 0.000 1.068 90 M CA 1.173 56.523 55.300 0.083 0.000 1.100 90 M CB -0.747 31.948 32.600 0.158 0.000 1.351 90 M HN 0.317 nan 8.290 nan 0.000 0.404 91 V N 0.728 120.580 119.914 -0.103 0.000 2.407 91 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 91 V C 1.878 177.897 176.094 -0.126 0.000 1.055 91 V CA 1.841 64.044 62.300 -0.162 0.000 1.049 91 V CB -0.710 31.003 31.823 -0.182 0.000 0.662 91 V HN 0.364 nan 8.190 nan 0.000 0.455 92 D N -0.257 120.096 120.400 -0.078 0.000 2.183 92 D HA -0.059 4.581 4.640 -0.000 0.000 0.203 92 D C 2.147 178.421 176.300 -0.043 0.000 0.969 92 D CA 0.849 54.815 54.000 -0.057 0.000 0.842 92 D CB -0.094 40.684 40.800 -0.035 0.000 0.957 92 D HN 0.347 nan 8.370 nan 0.000 0.484 93 L N 0.286 121.495 121.223 -0.024 0.000 2.046 93 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 93 L C 2.536 179.380 176.870 -0.045 0.000 1.077 93 L CA 0.755 55.597 54.840 0.003 0.000 0.747 93 L CB -0.383 41.728 42.059 0.088 0.000 0.896 93 L HN 0.041 nan 8.230 nan 0.000 0.432 94 L N -0.697 120.443 121.223 -0.138 0.000 2.017 94 L HA -0.205 4.134 4.340 -0.000 0.000 0.208 94 L C 2.845 179.652 176.870 -0.106 0.000 1.073 94 L CA 1.281 56.009 54.840 -0.187 0.000 0.745 94 L CB -0.506 41.365 42.059 -0.313 0.000 0.894 94 L HN 0.192 nan 8.230 nan 0.000 0.432 95 R N 0.024 120.464 120.500 -0.102 0.000 2.091 95 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 95 R C 2.390 178.657 176.300 -0.055 0.000 1.136 95 R CA 1.479 57.529 56.100 -0.083 0.000 0.959 95 R CB -0.577 29.670 30.300 -0.087 0.000 0.856 95 R HN 0.367 nan 8.270 nan 0.000 0.437 96 A N 0.846 123.641 122.820 -0.043 0.000 2.070 96 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 96 A C 1.679 179.254 177.584 -0.015 0.000 1.159 96 A CA 1.266 53.288 52.037 -0.025 0.000 0.656 96 A CB -0.124 18.868 19.000 -0.014 0.000 0.800 96 A HN 0.147 nan 8.150 nan 0.000 0.453 97 E N -1.349 118.843 120.200 -0.014 0.000 2.479 97 E HA 0.171 4.521 4.350 -0.000 0.000 0.193 97 E C 1.146 177.752 176.600 0.011 0.000 1.049 97 E CA 0.638 57.038 56.400 -0.001 0.000 0.870 97 E CB -0.080 29.625 29.700 0.009 0.000 0.944 97 E HN 0.753 nan 8.360 nan 0.000 0.492 98 G N 1.719 110.522 108.800 0.006 0.000 2.160 98 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.244 98 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.244 98 G C 0.223 175.189 174.900 0.111 0.000 1.022 98 G CA 0.236 45.361 45.100 0.042 0.000 0.741 98 G HN 0.230 nan 8.290 nan 0.000 0.508 99 I N 0.680 121.279 120.570 0.048 0.000 2.354 99 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 99 I C 0.869 177.010 176.117 0.039 0.000 0.989 99 I CA -0.984 60.363 61.300 0.078 0.000 1.188 99 I CB 1.468 39.473 38.000 0.008 0.000 1.342 99 I HN -0.070 nan 8.210 nan 0.000 0.457 100 L N 8.195 129.499 121.223 0.136 0.000 2.360 100 L HA 0.268 4.608 4.340 -0.000 0.000 0.276 100 L C -2.201 174.764 176.870 0.159 0.000 1.121 100 L CA -1.563 53.348 54.840 0.119 0.000 0.845 100 L CB 0.421 42.611 42.059 0.219 0.000 1.143 100 L HN 0.235 nan 8.230 nan 0.000 0.452 101 P HA 0.215 nan 4.420 nan 0.000 0.279 101 P C -0.275 176.793 177.300 -0.386 0.000 1.239 101 P CA -0.218 62.775 63.100 -0.179 0.000 0.789 101 P CB 1.238 32.788 31.700 -0.251 0.000 0.933 102 G N 1.373 109.692 108.800 -0.802 0.000 2.685 102 G HA2 0.714 4.674 3.960 -0.000 0.000 0.298 102 G HA3 0.714 4.674 3.960 -0.000 0.000 0.298 102 G C -1.710 172.754 174.900 -0.728 0.000 1.277 102 G CA -0.554 43.664 45.100 -1.470 0.000 0.986 102 G HN 0.493 nan 8.290 nan 0.000 0.487 103 I N -0.627 119.597 120.570 -0.576 0.000 2.644 103 I HA 0.429 4.598 4.170 -0.000 0.000 0.291 103 I C -0.333 175.660 176.117 -0.207 0.000 1.180 103 I CA -1.180 59.880 61.300 -0.401 0.000 1.040 103 I CB 2.159 39.824 38.000 -0.558 0.000 1.255 103 I HN 0.484 nan 8.210 nan 0.000 0.422 104 K N 6.333 126.654 120.400 -0.132 0.000 2.339 104 K HA 0.413 4.733 4.320 -0.000 0.000 0.286 104 K C 0.207 176.817 176.600 0.017 0.000 1.050 104 K CA 0.077 56.362 56.287 -0.003 0.000 0.956 104 K CB 0.809 33.348 32.500 0.066 0.000 0.990 104 K HN 0.610 nan 8.250 nan 0.000 0.475 105 V N 0.137 120.138 119.914 0.146 0.000 3.477 105 V HA 0.124 4.244 4.120 -0.000 0.000 0.297 105 V C -0.047 176.188 176.094 0.235 0.000 1.433 105 V CA 0.010 62.477 62.300 0.278 0.000 1.052 105 V CB -0.618 31.477 31.823 0.455 0.000 0.895 105 V HN 0.859 nan 8.190 nan 0.000 0.438 106 D N 0.481 120.875 120.400 -0.009 0.000 2.354 106 D HA 0.274 4.914 4.640 -0.000 0.000 0.247 106 D C 0.366 176.511 176.300 -0.257 0.000 1.138 106 D CA -0.429 53.283 54.000 -0.479 0.000 0.958 106 D CB 1.025 41.130 40.800 -1.157 0.000 1.144 106 D HN 0.171 nan 8.370 nan 0.000 0.458 107 K N 0.473 120.693 120.400 -0.301 0.000 2.455 107 K HA 0.404 4.724 4.320 -0.000 0.000 0.206 107 K C 0.260 176.769 176.600 -0.151 0.000 1.027 107 K CA -0.180 56.028 56.287 -0.132 0.000 1.113 107 K CB 0.641 33.105 32.500 -0.060 0.000 0.850 107 K HN 0.723 nan 8.250 nan 0.000 0.503 108 G N 1.139 109.796 108.800 -0.239 0.000 2.631 108 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.504 108 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.504 108 G C -1.140 173.654 174.900 -0.176 0.000 1.306 108 G CA -1.083 43.910 45.100 -0.178 0.000 0.897 108 G HN 0.072 nan 8.290 nan 0.000 0.520 109 L N -0.025 121.127 121.223 -0.118 0.000 2.329 109 L HA 0.806 5.146 4.340 -0.000 0.000 0.279 109 L C 0.766 177.603 176.870 -0.055 0.000 1.014 109 L CA -1.198 53.587 54.840 -0.092 0.000 0.814 109 L CB 1.713 43.725 42.059 -0.078 0.000 1.257 109 L HN 1.099 nan 8.230 nan 0.000 0.424 110 V N -1.529 118.363 119.914 -0.037 0.000 3.040 110 V HA 0.696 4.816 4.120 -0.000 0.000 0.312 110 V C 0.084 176.172 176.094 -0.010 0.000 1.115 110 V CA -0.750 61.538 62.300 -0.019 0.000 0.998 110 V CB 1.768 33.585 31.823 -0.010 0.000 1.042 110 V HN 0.802 nan 8.190 nan 0.000 0.433 111 T N 0.655 115.206 114.554 -0.005 0.000 2.907 111 T HA 0.608 4.957 4.350 -0.000 0.000 0.298 111 T C 0.063 174.766 174.700 0.005 0.000 1.017 111 T CA -0.293 61.806 62.100 -0.001 0.000 1.118 111 T CB 0.334 69.201 68.868 -0.001 0.000 0.948 111 T HN 0.657 nan 8.240 nan 0.000 0.531 112 I N 4.332 124.907 120.570 0.007 0.000 2.416 112 I HA 0.246 4.415 4.170 -0.000 0.000 0.288 112 I C -2.005 174.117 176.117 0.008 0.000 1.051 112 I CA -2.511 58.795 61.300 0.011 0.000 1.375 112 I CB 0.689 38.697 38.000 0.013 0.000 1.407 112 I HN 0.423 nan 8.210 nan 0.000 0.516 113 P HA 0.025 nan 4.420 nan 0.000 0.267 113 P C -0.290 177.013 177.300 0.005 0.000 1.200 113 P CA 0.126 63.229 63.100 0.006 0.000 0.772 113 P CB 0.264 31.968 31.700 0.005 0.000 0.855 114 N N -1.559 117.143 118.700 0.004 0.000 2.725 114 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 114 N C -0.062 175.450 175.510 0.005 0.000 1.103 114 N CA 1.558 54.610 53.050 0.004 0.000 0.707 114 N CB -1.851 36.638 38.487 0.004 0.000 1.043 114 N HN 0.654 nan 8.380 nan 0.000 0.553 115 T N -4.162 110.394 114.554 0.005 0.000 2.940 115 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 115 T C -0.217 174.485 174.700 0.004 0.000 1.045 115 T CA -0.851 61.252 62.100 0.005 0.000 1.018 115 T CB 2.557 71.428 68.868 0.006 0.000 1.151 115 T HN -0.053 nan 8.240 nan 0.000 0.529 116 D N 1.336 121.739 120.400 0.004 0.000 2.558 116 D HA 0.167 4.806 4.640 -0.000 0.000 0.221 116 D C 0.160 176.462 176.300 0.003 0.000 1.143 116 D CA -0.016 53.986 54.000 0.004 0.000 1.010 116 D CB -0.632 40.171 40.800 0.005 0.000 1.068 116 D HN 0.575 nan 8.370 nan 0.000 0.511 117 E N 0.585 120.786 120.200 0.003 0.000 2.586 117 E HA -0.241 4.109 4.350 -0.000 0.000 0.259 117 E C -0.440 176.161 176.600 0.001 0.000 1.107 117 E CA 0.656 57.057 56.400 0.001 0.000 0.754 117 E CB -1.562 28.138 29.700 0.001 0.000 1.335 117 E HN 0.714 nan 8.360 nan 0.000 0.411 118 E N -0.045 120.156 120.200 0.003 0.000 2.349 118 E HA 0.433 4.783 4.350 -0.000 0.000 0.262 118 E C 0.573 177.176 176.600 0.004 0.000 1.088 118 E CA -0.225 56.177 56.400 0.003 0.000 0.899 118 E CB 1.528 31.231 29.700 0.006 0.000 1.044 118 E HN 0.143 nan 8.360 nan 0.000 0.420 119 V N -1.547 118.370 119.914 0.004 0.000 2.960 119 V HA 0.721 4.841 4.120 -0.000 0.000 0.315 119 V C -0.423 175.678 176.094 0.012 0.000 1.087 119 V CA -0.832 61.468 62.300 0.001 0.000 0.982 119 V CB 1.869 33.684 31.823 -0.012 0.000 1.039 119 V HN 0.571 nan 8.190 nan 0.000 0.437 120 S N 1.024 116.731 115.700 0.013 0.000 2.536 120 S HA 0.721 5.191 4.470 -0.000 0.000 0.298 120 S C -0.228 174.375 174.600 0.005 0.000 1.083 120 S CA -0.344 57.878 58.200 0.037 0.000 0.995 120 S CB 1.919 65.149 63.200 0.049 0.000 1.058 120 S HN 1.052 nan 8.310 nan 0.000 0.488 121 T N 3.340 117.908 114.554 0.024 0.000 2.837 121 T HA 0.535 4.885 4.350 -0.000 0.000 0.285 121 T C 0.315 174.966 174.700 -0.081 0.000 0.984 121 T CA -0.500 61.514 62.100 -0.144 0.000 1.049 121 T CB 1.086 69.751 68.868 -0.339 0.000 0.947 121 T HN 0.833 nan 8.240 nan 0.000 0.472 122 T N -0.667 113.766 114.554 -0.202 0.000 2.912 122 T HA 0.696 5.046 4.350 -0.000 0.000 0.280 122 T C 1.042 175.638 174.700 -0.173 0.000 0.989 122 T CA 0.003 62.061 62.100 -0.069 0.000 0.995 122 T CB 1.469 70.312 68.868 -0.042 0.000 1.077 122 T HN 0.927 nan 8.240 nan 0.000 0.531 123 G N -0.114 108.759 108.800 0.122 0.000 2.370 123 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.174 123 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.174 123 G C 0.697 175.860 174.900 0.438 0.000 1.002 123 G CA 0.021 45.253 45.100 0.220 0.000 0.730 123 G HN 0.693 nan 8.290 nan 0.000 0.497 124 L N 0.769 122.253 121.223 0.435 0.000 2.201 124 L HA 0.137 4.477 4.340 -0.000 0.000 0.212 124 L C 0.556 177.522 176.870 0.160 0.000 1.105 124 L CA 0.668 55.665 54.840 0.261 0.000 0.775 124 L CB -0.299 41.866 42.059 0.177 0.000 0.913 124 L HN 0.093 nan 8.230 nan 0.000 0.440 125 D N 0.900 121.383 120.400 0.139 0.000 2.371 125 D HA 0.255 4.895 4.640 -0.000 0.000 0.256 125 D C 1.150 177.496 176.300 0.078 0.000 1.193 125 D CA 1.049 55.102 54.000 0.088 0.000 0.881 125 D CB 1.035 41.878 40.800 0.071 0.000 1.143 125 D HN 0.273 nan 8.370 nan 0.000 0.473 126 G N 1.957 110.788 108.800 0.052 0.000 2.153 126 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.252 126 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.252 126 G C 0.930 175.850 174.900 0.034 0.000 0.994 126 G CA 0.453 45.570 45.100 0.029 0.000 0.698 126 G HN 0.499 nan 8.290 nan 0.000 0.521 127 L N 0.494 121.758 121.223 0.068 0.000 2.056 127 L HA 0.435 4.775 4.340 -0.000 0.000 0.207 127 L C 2.930 179.822 176.870 0.037 0.000 1.078 127 L CA 2.991 57.888 54.840 0.096 0.000 0.749 127 L CB -0.901 41.246 42.059 0.147 0.000 0.901 127 L HN 0.648 nan 8.230 nan 0.000 0.433 128 A N -0.536 122.288 122.820 0.007 0.000 1.883 128 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 128 A C 2.118 179.676 177.584 -0.044 0.000 1.186 128 A CA 2.001 54.024 52.037 -0.023 0.000 0.624 128 A CB -0.693 18.290 19.000 -0.029 0.000 0.822 128 A HN 0.530 nan 8.150 nan 0.000 0.444 129 E N -0.271 119.900 120.200 -0.049 0.000 2.106 129 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 129 E C 2.241 178.753 176.600 -0.147 0.000 0.984 129 E CA 1.146 57.500 56.400 -0.077 0.000 0.806 129 E CB -0.222 29.442 29.700 -0.061 0.000 0.750 129 E HN 0.577 nan 8.360 nan 0.000 0.458 130 R N -0.177 120.215 120.500 -0.179 0.000 2.081 130 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 130 R C 2.375 178.348 176.300 -0.544 0.000 1.131 130 R CA 1.367 57.200 56.100 -0.443 0.000 0.960 130 R CB -0.751 29.373 30.300 -0.292 0.000 0.856 130 R HN 0.266 nan 8.270 nan 0.000 0.436 131 C N 0.922 120.132 119.300 -0.150 0.000 2.413 131 C HA -0.119 4.340 4.460 -0.000 0.000 0.276 131 C C 2.642 177.643 174.990 0.019 0.000 1.248 131 C CA 0.836 59.865 59.018 0.019 0.000 1.742 131 C CB -0.807 26.964 27.740 0.051 0.000 2.017 131 C HN 0.522 nan 8.230 nan 0.000 0.481 132 Q N 0.690 120.466 119.800 -0.041 0.000 2.050 132 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 132 Q C 2.259 178.289 176.000 0.049 0.000 0.980 132 Q CA 1.840 57.641 55.803 -0.003 0.000 0.840 132 Q CB -0.246 28.468 28.738 -0.039 0.000 0.898 132 Q HN 0.702 nan 8.270 nan 0.000 0.424 133 K N -0.051 120.320 120.400 -0.048 0.000 2.063 133 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 133 K C 1.653 178.362 176.600 0.182 0.000 1.048 133 K CA 1.393 57.688 56.287 0.014 0.000 0.928 133 K CB -0.089 32.340 32.500 -0.119 0.000 0.713 133 K HN 0.132 nan 8.250 nan 0.000 0.442 134 Y N -0.510 119.885 120.300 0.159 0.000 2.220 134 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 134 Y C 2.258 178.164 175.900 0.010 0.000 1.129 134 Y CA 0.722 58.858 58.100 0.060 0.000 1.161 134 Y CB -1.190 37.290 38.460 0.033 0.000 0.997 134 Y HN 0.156 nan 8.280 nan 0.000 0.522 135 Y N 1.556 121.926 120.300 0.118 0.000 2.114 135 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 135 Y C 2.029 177.939 175.900 0.017 0.000 1.165 135 Y CA 1.986 60.110 58.100 0.040 0.000 1.148 135 Y CB -0.444 38.031 38.460 0.024 0.000 0.972 135 Y HN 0.054 nan 8.280 nan 0.000 0.504 136 N N 0.166 118.990 118.700 0.205 0.000 2.309 136 N HA -0.106 4.633 4.740 -0.000 0.000 0.182 136 N C 1.594 177.109 175.510 0.009 0.000 1.018 136 N CA 1.199 54.317 53.050 0.114 0.000 0.876 136 N CB -0.539 38.035 38.487 0.145 0.000 0.972 136 N HN 0.489 nan 8.380 nan 0.000 0.434 137 A N -0.487 122.327 122.820 -0.011 0.000 2.238 137 A HA 0.432 4.752 4.320 -0.000 0.000 0.208 137 A C 1.505 178.953 177.584 -0.226 0.000 1.177 137 A CA 0.898 52.848 52.037 -0.145 0.000 0.804 137 A CB -0.152 18.611 19.000 -0.394 0.000 0.823 137 A HN 0.322 nan 8.150 nan 0.000 0.482 138 G N -2.289 106.369 108.800 -0.237 0.000 2.192 138 G HA2 0.161 4.120 3.960 -0.000 0.000 0.193 138 G HA3 0.161 4.120 3.960 -0.000 0.000 0.193 138 G C 0.414 175.144 174.900 -0.282 0.000 0.999 138 G CA 0.023 44.955 45.100 -0.279 0.000 0.659 138 G HN 1.475 nan 8.290 nan 0.000 0.503 139 A N 0.169 122.841 122.820 -0.247 0.000 2.462 139 A HA 0.703 5.023 4.320 -0.000 0.000 0.243 139 A C 1.289 178.785 177.584 -0.147 0.000 1.076 139 A CA 0.487 52.395 52.037 -0.215 0.000 0.773 139 A CB 0.328 19.216 19.000 -0.187 0.000 1.010 139 A HN 0.264 nan 8.150 nan 0.000 0.493 140 R N 0.529 120.989 120.500 -0.066 0.000 2.521 140 R HA 0.213 4.553 4.340 -0.000 0.000 0.289 140 R C -0.703 175.750 176.300 0.255 0.000 0.936 140 R CA 0.367 56.521 56.100 0.089 0.000 1.089 140 R CB -0.080 30.265 30.300 0.075 0.000 1.348 140 R HN 0.786 nan 8.270 nan 0.000 0.536 141 F N -1.581 118.388 119.950 0.031 0.000 2.664 141 F HA 0.884 5.410 4.527 -0.000 0.000 0.317 141 F C -1.254 174.590 175.800 0.073 0.000 1.108 141 F CA -1.634 56.396 58.000 0.050 0.000 0.957 141 F CB 1.247 40.269 39.000 0.037 0.000 1.365 141 F HN -0.142 nan 8.300 nan 0.000 0.475 142 A N 1.725 124.684 122.820 0.233 0.000 2.527 142 A HA 0.815 5.135 4.320 -0.000 0.000 0.293 142 A C -1.659 176.138 177.584 0.355 0.000 1.117 142 A CA -0.886 51.270 52.037 0.198 0.000 0.723 142 A CB 2.181 21.360 19.000 0.298 0.000 1.313 142 A HN 0.848 nan 8.150 nan 0.000 0.411 143 K N 0.960 121.542 120.400 0.304 0.000 2.468 143 K HA 0.412 4.732 4.320 -0.000 0.000 0.252 143 K C -2.316 174.391 176.600 0.178 0.000 0.932 143 K CA -0.348 56.102 56.287 0.272 0.000 0.794 143 K CB 1.986 34.595 32.500 0.182 0.000 1.241 143 K HN 0.834 nan 8.250 nan 0.000 0.428 144 W N 5.866 127.003 121.300 -0.271 0.000 3.211 144 W HA 0.367 5.027 4.660 -0.000 0.000 0.335 144 W C -1.602 174.737 176.519 -0.299 0.000 1.113 144 W CA -0.561 56.487 57.345 -0.495 0.000 1.235 144 W CB 1.326 29.944 29.460 -1.404 0.000 1.365 144 W HN 0.698 nan 8.180 nan 0.000 0.476 145 R N 4.269 124.664 120.500 -0.174 0.000 2.229 145 R HA 0.648 4.987 4.340 -0.000 0.000 0.332 145 R C -0.530 175.699 176.300 -0.118 0.000 0.989 145 R CA -0.088 55.959 56.100 -0.089 0.000 0.842 145 R CB 1.031 31.275 30.300 -0.093 0.000 1.119 145 R HN 0.436 nan 8.270 nan 0.000 0.456 146 A N 3.701 126.539 122.820 0.031 0.000 2.312 146 A HA 0.613 4.933 4.320 -0.000 0.000 0.328 146 A C -0.919 176.674 177.584 0.015 0.000 1.158 146 A CA -0.605 51.455 52.037 0.039 0.000 0.821 146 A CB 1.636 20.706 19.000 0.117 0.000 1.170 146 A HN 0.497 nan 8.150 nan 0.000 0.490 147 V N 2.411 122.328 119.914 0.005 0.000 2.588 147 V HA 0.529 4.649 4.120 -0.000 0.000 0.304 147 V C -0.889 175.209 176.094 0.008 0.000 1.042 147 V CA -0.264 62.038 62.300 0.002 0.000 0.877 147 V CB 1.270 33.085 31.823 -0.013 0.000 0.996 147 V HN 0.760 nan 8.190 nan 0.000 0.425 148 L N 3.143 124.371 121.223 0.008 0.000 2.370 148 L HA 0.740 5.079 4.340 -0.000 0.000 0.266 148 L C 0.030 176.897 176.870 -0.005 0.000 1.002 148 L CA -0.092 54.750 54.840 0.003 0.000 0.818 148 L CB 2.387 44.449 42.059 0.004 0.000 1.325 148 L HN 0.564 nan 8.230 nan 0.000 0.418 149 S N 1.393 117.086 115.700 -0.012 0.000 2.532 149 S HA 0.725 5.195 4.470 -0.000 0.000 0.301 149 S C -0.562 174.008 174.600 -0.049 0.000 1.083 149 S CA -0.485 57.704 58.200 -0.019 0.000 1.025 149 S CB 1.441 64.639 63.200 -0.004 0.000 1.056 149 S HN 0.353 nan 8.310 nan 0.000 0.494 150 I N 2.535 123.049 120.570 -0.092 0.000 2.339 150 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 150 I C -0.728 175.345 176.117 -0.073 0.000 0.994 150 I CA -0.210 60.990 61.300 -0.166 0.000 1.191 150 I CB 1.197 38.907 38.000 -0.483 0.000 1.343 150 I HN 0.444 nan 8.210 nan 0.000 0.458 151 D N 5.695 126.072 120.400 -0.038 0.000 2.470 151 D HA 0.160 4.799 4.640 -0.000 0.000 0.233 151 D C 0.293 176.596 176.300 0.006 0.000 1.372 151 D CA -0.345 53.660 54.000 0.009 0.000 0.994 151 D CB 2.108 42.917 40.800 0.015 0.000 1.377 151 D HN 0.194 nan 8.370 nan 0.000 0.586 152 V N 3.808 123.735 119.914 0.021 0.000 2.427 152 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 152 V C 2.812 178.917 176.094 0.018 0.000 1.051 152 V CA 2.595 64.906 62.300 0.019 0.000 1.048 152 V CB -0.565 31.279 31.823 0.035 0.000 0.666 152 V HN 0.675 nan 8.190 nan 0.000 0.456 153 K N 0.093 120.506 120.400 0.022 0.000 2.211 153 K HA -0.112 4.207 4.320 -0.000 0.000 0.203 153 K C 1.868 178.476 176.600 0.013 0.000 1.050 153 K CA 1.448 57.746 56.287 0.018 0.000 0.945 153 K CB -0.405 32.107 32.500 0.019 0.000 0.732 153 K HN 0.568 nan 8.250 nan 0.000 0.451 154 K N -0.444 119.964 120.400 0.012 0.000 2.414 154 K HA 0.089 4.409 4.320 -0.000 0.000 0.204 154 K C -0.042 176.562 176.600 0.006 0.000 1.026 154 K CA -0.014 56.278 56.287 0.009 0.000 1.108 154 K CB 0.503 33.008 32.500 0.009 0.000 0.855 154 K HN 0.350 nan 8.250 nan 0.000 0.517 155 N N 2.455 121.158 118.700 0.005 0.000 2.727 155 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 155 N C -1.377 174.132 175.510 -0.001 0.000 1.048 155 N CA 0.880 53.932 53.050 0.003 0.000 0.714 155 N CB -0.845 37.646 38.487 0.006 0.000 0.959 155 N HN 0.219 nan 8.380 nan 0.000 0.544 156 K N 0.485 120.880 120.400 -0.007 0.000 2.138 156 K HA 0.432 4.752 4.320 -0.000 0.000 0.263 156 K C -2.373 174.208 176.600 -0.031 0.000 0.965 156 K CA -1.691 54.587 56.287 -0.014 0.000 0.868 156 K CB 1.388 33.881 32.500 -0.012 0.000 1.083 156 K HN 0.111 nan 8.250 nan 0.000 0.443 157 P HA 0.003 nan 4.420 nan 0.000 0.280 157 P C -0.431 176.868 177.300 -0.003 0.000 1.244 157 P CA -0.366 62.727 63.100 -0.013 0.000 0.784 157 P CB 1.032 32.725 31.700 -0.011 0.000 0.913 158 S N 2.531 118.233 115.700 0.002 0.000 2.593 158 S HA 0.082 4.552 4.470 -0.000 0.000 0.269 158 S C 1.314 175.920 174.600 0.010 0.000 1.334 158 S CA -0.347 57.856 58.200 0.006 0.000 1.015 158 S CB -0.028 63.176 63.200 0.007 0.000 0.912 158 S HN 0.311 nan 8.310 nan 0.000 0.541 159 N N 0.429 119.136 118.700 0.012 0.000 2.091 159 N HA -0.135 4.605 4.740 -0.000 0.000 0.193 159 N C 1.441 176.962 175.510 0.017 0.000 1.021 159 N CA 1.278 54.337 53.050 0.016 0.000 0.862 159 N CB -0.922 37.574 38.487 0.015 0.000 1.018 159 N HN 0.637 nan 8.380 nan 0.000 0.429 160 L N 0.646 121.877 121.223 0.014 0.000 2.056 160 L HA -0.017 4.322 4.340 -0.000 0.000 0.207 160 L C 2.372 179.253 176.870 0.019 0.000 1.078 160 L CA 1.487 56.336 54.840 0.014 0.000 0.749 160 L CB -1.175 40.890 42.059 0.010 0.000 0.901 160 L HN 0.105 nan 8.230 nan 0.000 0.433 161 S N -0.593 115.118 115.700 0.018 0.000 2.359 161 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 161 S C 2.061 176.678 174.600 0.028 0.000 1.035 161 S CA 1.824 60.037 58.200 0.021 0.000 1.018 161 S CB -0.425 62.784 63.200 0.014 0.000 0.876 161 S HN 0.496 nan 8.310 nan 0.000 0.448 162 I N 0.969 121.554 120.570 0.026 0.000 2.252 162 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 162 I C 2.446 178.587 176.117 0.039 0.000 1.102 162 I CA 0.988 62.306 61.300 0.030 0.000 1.385 162 I CB -0.341 37.675 38.000 0.026 0.000 1.064 162 I HN 0.345 nan 8.210 nan 0.000 0.414 163 L N 0.901 122.148 121.223 0.040 0.000 2.017 163 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 163 L C 2.602 179.515 176.870 0.071 0.000 1.073 163 L CA 1.781 56.652 54.840 0.051 0.000 0.745 163 L CB -0.227 41.852 42.059 0.033 0.000 0.894 163 L HN 0.203 nan 8.230 nan 0.000 0.432 164 E N -0.363 119.873 120.200 0.059 0.000 2.077 164 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 164 E C 1.906 178.569 176.600 0.104 0.000 0.989 164 E CA 2.242 58.690 56.400 0.079 0.000 0.800 164 E CB -0.469 29.266 29.700 0.057 0.000 0.746 164 E HN 0.436 nan 8.360 nan 0.000 0.452 165 T N 0.373 114.973 114.554 0.077 0.000 2.684 165 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 165 T C 1.808 176.534 174.700 0.044 0.000 1.036 165 T CA 1.911 64.054 62.100 0.072 0.000 1.148 165 T CB -0.643 68.255 68.868 0.050 0.000 0.863 165 T HN 0.382 nan 8.240 nan 0.000 0.436 166 A N 0.857 123.696 122.820 0.033 0.000 1.877 166 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 166 A C 2.017 179.570 177.584 -0.052 0.000 1.186 166 A CA 2.288 54.318 52.037 -0.012 0.000 0.620 166 A CB -1.023 17.987 19.000 0.016 0.000 0.822 166 A HN 0.725 nan 8.150 nan 0.000 0.443 167 H N -0.546 118.487 119.070 -0.062 0.000 2.321 167 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 167 H C 2.098 177.310 175.328 -0.193 0.000 1.087 167 H CA 2.418 58.408 56.048 -0.097 0.000 1.319 167 H CB -0.210 29.567 29.762 0.025 0.000 1.379 167 H HN 0.370 nan 8.280 nan 0.000 0.501 168 T N 0.741 115.294 114.554 -0.001 0.000 2.857 168 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 168 T C 2.208 176.752 174.700 -0.260 0.000 1.048 168 T CA 1.075 63.150 62.100 -0.042 0.000 1.139 168 T CB -0.242 68.741 68.868 0.192 0.000 0.874 168 T HN 0.221 nan 8.240 nan 0.000 0.455 169 L N 0.792 121.899 121.223 -0.193 0.000 2.042 169 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 169 L C 2.961 179.655 176.870 -0.294 0.000 1.076 169 L CA 1.340 56.034 54.840 -0.243 0.000 0.749 169 L CB -0.565 41.423 42.059 -0.119 0.000 0.893 169 L HN 0.258 nan 8.230 nan 0.000 0.432 170 A N -0.539 122.016 122.820 -0.441 0.000 1.930 170 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 170 A C 2.361 179.571 177.584 -0.624 0.000 1.175 170 A CA 1.013 52.699 52.037 -0.586 0.000 0.627 170 A CB -0.326 18.164 19.000 -0.849 0.000 0.815 170 A HN 0.238 nan 8.150 nan 0.000 0.443 171 R N -1.207 118.877 120.500 -0.693 0.000 2.070 171 R HA -0.179 4.161 4.340 -0.000 0.000 0.233 171 R C 2.141 178.233 176.300 -0.346 0.000 1.137 171 R CA 1.864 57.715 56.100 -0.415 0.000 0.945 171 R CB -1.248 28.848 30.300 -0.341 0.000 0.845 171 R HN 0.785 nan 8.270 nan 0.000 0.430 172 Y N 1.234 121.168 120.300 -0.610 0.000 2.165 172 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 172 Y C 2.203 177.862 175.900 -0.400 0.000 1.155 172 Y CA 1.559 59.248 58.100 -0.684 0.000 1.164 172 Y CB -0.469 37.164 38.460 -1.378 0.000 0.978 172 Y HN 0.060 nan 8.280 nan 0.000 0.513 173 A N 1.085 123.435 122.820 -0.783 0.000 1.898 173 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 173 A C 2.475 179.794 177.584 -0.442 0.000 1.181 173 A CA 1.835 53.429 52.037 -0.738 0.000 0.620 173 A CB -1.534 17.220 19.000 -0.411 0.000 0.819 173 A HN 0.703 nan 8.150 nan 0.000 0.442 174 A N 0.025 122.658 122.820 -0.312 0.000 1.902 174 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 174 A C 2.113 179.589 177.584 -0.180 0.000 1.181 174 A CA 1.562 53.486 52.037 -0.189 0.000 0.623 174 A CB -0.617 18.320 19.000 -0.106 0.000 0.818 174 A HN 0.499 nan 8.150 nan 0.000 0.443 175 I N -0.668 119.779 120.570 -0.206 0.000 2.252 175 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 175 I C 2.515 178.536 176.117 -0.160 0.000 1.102 175 I CA 0.983 62.193 61.300 -0.151 0.000 1.385 175 I CB -0.539 37.390 38.000 -0.119 0.000 1.064 175 I HN 0.377 nan 8.210 nan 0.000 0.414 176 C N 0.449 119.596 119.300 -0.255 0.000 2.398 176 C HA -0.209 4.251 4.460 -0.000 0.000 0.276 176 C C 2.859 177.769 174.990 -0.133 0.000 1.222 176 C CA 1.028 59.928 59.018 -0.197 0.000 1.746 176 C CB -1.168 26.380 27.740 -0.321 0.000 2.039 176 C HN 0.525 nan 8.230 nan 0.000 0.470 177 Q N 0.061 119.768 119.800 -0.155 0.000 2.167 177 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 177 Q C 2.189 178.133 176.000 -0.094 0.000 0.970 177 Q CA 1.198 56.938 55.803 -0.105 0.000 0.855 177 Q CB -0.329 28.347 28.738 -0.104 0.000 0.911 177 Q HN 0.738 nan 8.270 nan 0.000 0.438 178 E N 0.716 120.856 120.200 -0.100 0.000 2.265 178 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 178 E C 0.549 177.085 176.600 -0.106 0.000 0.996 178 E CA 0.675 57.020 56.400 -0.091 0.000 0.832 178 E CB 0.264 29.915 29.700 -0.082 0.000 0.756 178 E HN 0.287 nan 8.360 nan 0.000 0.491 179 N N -0.888 117.745 118.700 -0.111 0.000 2.351 179 N HA 0.111 4.850 4.740 -0.000 0.000 0.254 179 N C 0.230 175.632 175.510 -0.180 0.000 1.241 179 N CA 0.626 53.594 53.050 -0.136 0.000 0.883 179 N CB 1.608 40.044 38.487 -0.084 0.000 1.202 179 N HN 0.255 nan 8.380 nan 0.000 0.512 180 G N 0.839 109.537 108.800 -0.169 0.000 2.176 180 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 180 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 180 G C -0.126 174.839 174.900 0.108 0.000 0.979 180 G CA -0.126 44.874 45.100 -0.167 0.000 0.641 180 G HN 0.258 nan 8.290 nan 0.000 0.530 181 L N 1.133 122.408 121.223 0.086 0.000 2.307 181 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 181 L C 0.704 177.620 176.870 0.078 0.000 1.023 181 L CA -1.333 53.588 54.840 0.135 0.000 0.810 181 L CB 2.044 44.185 42.059 0.137 0.000 1.231 181 L HN -0.095 nan 8.230 nan 0.000 0.423 182 V N 4.882 124.876 119.914 0.133 0.000 2.479 182 V HA 0.115 4.235 4.120 -0.000 0.000 0.281 182 V C -1.848 174.313 176.094 0.111 0.000 1.031 182 V CA -1.027 61.331 62.300 0.097 0.000 1.038 182 V CB 0.439 32.329 31.823 0.113 0.000 0.981 182 V HN 0.585 nan 8.190 nan 0.000 0.478 183 P HA 0.361 nan 4.420 nan 0.000 0.286 183 P C -0.529 176.844 177.300 0.121 0.000 1.269 183 P CA -0.346 62.753 63.100 -0.001 0.000 0.787 183 P CB 1.040 32.506 31.700 -0.390 0.000 0.920 184 I N 3.518 124.249 120.570 0.269 0.000 2.322 184 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 184 I C 0.405 176.680 176.117 0.263 0.000 1.060 184 I CA -0.702 60.722 61.300 0.208 0.000 1.309 184 I CB 0.946 39.076 38.000 0.216 0.000 1.415 184 I HN 0.016 nan 8.210 nan 0.000 0.492 185 V N 6.895 126.894 119.914 0.141 0.000 2.372 185 V HA 0.116 4.235 4.120 -0.000 0.000 0.261 185 V C 0.413 176.535 176.094 0.046 0.000 1.055 185 V CA -0.260 62.101 62.300 0.102 0.000 0.930 185 V CB 0.765 32.557 31.823 -0.052 0.000 1.031 185 V HN 0.713 nan 8.190 nan 0.000 0.479 186 E N 8.205 128.449 120.200 0.074 0.000 2.256 186 E HA 0.368 4.717 4.350 -0.000 0.000 0.243 186 E C -2.644 173.988 176.600 0.053 0.000 0.925 186 E CA -1.981 54.454 56.400 0.058 0.000 0.748 186 E CB 1.662 31.407 29.700 0.074 0.000 1.206 186 E HN 0.441 nan 8.360 nan 0.000 0.428 187 P HA 0.188 nan 4.420 nan 0.000 0.253 187 P C -1.011 176.311 177.300 0.038 0.000 1.667 187 P CA -0.336 62.783 63.100 0.032 0.000 1.118 187 P CB 0.479 32.186 31.700 0.013 0.000 1.595 188 E N 3.992 124.215 120.200 0.039 0.000 2.105 188 E HA 0.226 4.576 4.350 -0.000 0.000 0.285 188 E C -0.502 176.117 176.600 0.032 0.000 1.055 188 E CA -0.647 55.779 56.400 0.043 0.000 0.843 188 E CB 0.252 29.977 29.700 0.041 0.000 1.067 188 E HN 0.364 nan 8.360 nan 0.000 0.398 189 I N 6.399 126.989 120.570 0.033 0.000 2.363 189 I HA 0.084 4.253 4.170 -0.000 0.000 0.292 189 I C 0.300 176.434 176.117 0.029 0.000 1.075 189 I CA -0.332 60.979 61.300 0.018 0.000 1.333 189 I CB 0.403 38.406 38.000 0.006 0.000 1.415 189 I HN 0.454 nan 8.210 nan 0.000 0.502 190 L N 5.579 126.818 121.223 0.025 0.000 2.483 190 L HA 0.088 4.428 4.340 -0.000 0.000 0.276 190 L C 1.422 178.340 176.870 0.080 0.000 1.213 190 L CA 0.022 54.888 54.840 0.043 0.000 0.843 190 L CB 0.502 42.582 42.059 0.034 0.000 1.107 190 L HN 0.736 nan 8.230 nan 0.000 0.487 191 A N 0.840 123.718 122.820 0.097 0.000 2.275 191 A HA 0.053 4.373 4.320 -0.000 0.000 0.212 191 A C 0.340 178.018 177.584 0.157 0.000 1.201 191 A CA -0.301 51.828 52.037 0.153 0.000 0.843 191 A CB -0.429 18.619 19.000 0.080 0.000 0.873 191 A HN 0.744 nan 8.150 nan 0.000 0.492 192 D N 0.735 121.210 120.400 0.125 0.000 2.506 192 D HA 0.400 5.040 4.640 -0.000 0.000 0.234 192 D C 0.950 177.345 176.300 0.158 0.000 1.143 192 D CA 2.043 56.101 54.000 0.095 0.000 0.871 192 D CB 0.540 41.380 40.800 0.067 0.000 1.190 192 D HN 0.673 nan 8.370 nan 0.000 0.459 193 G N 1.974 110.817 108.800 0.072 0.000 2.549 193 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.404 193 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.404 193 G C -0.347 174.516 174.900 -0.061 0.000 1.292 193 G CA 0.028 45.174 45.100 0.076 0.000 0.935 193 G HN 0.582 nan 8.290 nan 0.000 0.512 194 D N -0.861 119.515 120.400 -0.040 0.000 2.571 194 D HA 0.100 4.740 4.640 -0.000 0.000 0.239 194 D C 0.913 177.136 176.300 -0.127 0.000 1.267 194 D CA 0.272 54.201 54.000 -0.118 0.000 0.823 194 D CB -0.792 39.981 40.800 -0.044 0.000 1.056 194 D HN 0.936 nan 8.370 nan 0.000 0.494 195 H N 0.240 119.312 119.070 0.004 0.000 2.836 195 H HA 0.253 4.809 4.556 -0.000 0.000 0.368 195 H C 0.285 175.616 175.328 0.004 0.000 1.164 195 H CA -0.114 55.937 56.048 0.006 0.000 1.425 195 H CB 0.398 30.164 29.762 0.007 0.000 1.414 195 H HN 0.045 nan 8.280 nan 0.000 0.614 196 S N 1.508 117.265 115.700 0.095 0.000 2.645 196 S HA 0.095 4.565 4.470 -0.000 0.000 0.266 196 S C 1.522 176.187 174.600 0.108 0.000 1.258 196 S CA -0.554 57.676 58.200 0.049 0.000 0.990 196 S CB 0.907 64.135 63.200 0.047 0.000 0.967 196 S HN 0.769 nan 8.310 nan 0.000 0.556 197 I N 0.213 120.815 120.570 0.054 0.000 2.361 197 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 197 I C 2.474 178.629 176.117 0.064 0.000 1.133 197 I CA 1.876 63.210 61.300 0.056 0.000 1.413 197 I CB -0.213 37.796 38.000 0.016 0.000 1.073 197 I HN 0.924 nan 8.210 nan 0.000 0.424 198 E N 0.302 120.539 120.200 0.061 0.000 2.106 198 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 198 E C 1.996 178.632 176.600 0.059 0.000 0.984 198 E CA 1.532 57.966 56.400 0.057 0.000 0.806 198 E CB -0.282 29.451 29.700 0.053 0.000 0.750 198 E HN 0.375 nan 8.360 nan 0.000 0.458 199 V N 0.006 119.966 119.914 0.076 0.000 2.358 199 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 199 V C 2.630 178.738 176.094 0.024 0.000 1.047 199 V CA 1.647 63.980 62.300 0.055 0.000 1.035 199 V CB -0.607 31.263 31.823 0.077 0.000 0.658 199 V HN 0.569 nan 8.190 nan 0.000 0.452 200 C N 0.387 119.728 119.300 0.069 0.000 2.413 200 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 200 C C 3.101 178.103 174.990 0.019 0.000 1.236 200 C CA 0.992 60.029 59.018 0.030 0.000 1.735 200 C CB -1.246 26.552 27.740 0.097 0.000 2.031 200 C HN 0.593 nan 8.230 nan 0.000 0.474 201 A N 0.006 122.844 122.820 0.029 0.000 1.883 201 A HA -0.232 4.087 4.320 -0.000 0.000 0.217 201 A C 2.035 179.633 177.584 0.023 0.000 1.186 201 A CA 2.116 54.165 52.037 0.020 0.000 0.624 201 A CB -0.796 18.219 19.000 0.024 0.000 0.822 201 A HN 0.794 nan 8.150 nan 0.000 0.444 202 E N -0.561 119.655 120.200 0.027 0.000 2.051 202 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 202 E C 2.055 178.666 176.600 0.018 0.000 0.991 202 E CA 1.305 57.722 56.400 0.028 0.000 0.799 202 E CB -0.264 29.454 29.700 0.030 0.000 0.748 202 E HN 0.397 nan 8.360 nan 0.000 0.449 203 V N 1.104 121.019 119.914 0.002 0.000 2.295 203 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 203 V C 2.329 178.427 176.094 0.006 0.000 1.049 203 V CA 2.206 64.501 62.300 -0.008 0.000 1.024 203 V CB -0.809 30.987 31.823 -0.045 0.000 0.648 203 V HN 0.341 nan 8.190 nan 0.000 0.447 204 T N -0.361 114.199 114.554 0.010 0.000 2.720 204 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 204 T C 1.807 176.529 174.700 0.036 0.000 1.037 204 T CA 1.818 63.933 62.100 0.024 0.000 1.144 204 T CB -0.281 68.603 68.868 0.027 0.000 0.864 204 T HN 0.607 nan 8.240 nan 0.000 0.444 205 E N 0.732 120.953 120.200 0.034 0.000 2.077 205 E HA -0.120 4.229 4.350 -0.000 0.000 0.193 205 E C 2.617 179.248 176.600 0.052 0.000 0.989 205 E CA 0.876 57.301 56.400 0.042 0.000 0.800 205 E CB -0.108 29.617 29.700 0.041 0.000 0.746 205 E HN 0.399 nan 8.360 nan 0.000 0.452 206 R N 0.381 120.907 120.500 0.044 0.000 2.073 206 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 206 R C 2.486 178.816 176.300 0.051 0.000 1.134 206 R CA 1.161 57.288 56.100 0.045 0.000 0.952 206 R CB -0.428 29.892 30.300 0.034 0.000 0.850 206 R HN 0.065 nan 8.270 nan 0.000 0.433 207 V N 1.658 121.599 119.914 0.044 0.000 2.295 207 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 207 V C 2.337 178.471 176.094 0.067 0.000 1.049 207 V CA 1.662 63.988 62.300 0.044 0.000 1.024 207 V CB -0.390 31.452 31.823 0.032 0.000 0.648 207 V HN 0.295 nan 8.190 nan 0.000 0.447 208 L N -0.180 121.100 121.223 0.095 0.000 2.093 208 L HA -0.110 4.229 4.340 -0.000 0.000 0.208 208 L C 2.718 179.734 176.870 0.243 0.000 1.085 208 L CA 1.355 56.303 54.840 0.179 0.000 0.755 208 L CB -0.790 41.374 42.059 0.176 0.000 0.904 208 L HN 0.367 nan 8.230 nan 0.000 0.435 209 A N 0.247 123.159 122.820 0.153 0.000 1.902 209 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 209 A C 2.545 180.209 177.584 0.134 0.000 1.181 209 A CA 1.772 53.895 52.037 0.143 0.000 0.623 209 A CB -0.645 18.410 19.000 0.092 0.000 0.818 209 A HN 0.395 nan 8.150 nan 0.000 0.443 210 A N -0.640 122.236 122.820 0.094 0.000 1.902 210 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 210 A C 2.245 179.855 177.584 0.045 0.000 1.181 210 A CA 1.783 53.861 52.037 0.068 0.000 0.623 210 A CB -0.938 18.093 19.000 0.051 0.000 0.818 210 A HN 0.380 nan 8.150 nan 0.000 0.443 211 V N -1.352 118.573 119.914 0.017 0.000 2.295 211 V HA -0.237 3.882 4.120 -0.000 0.000 0.246 211 V C 2.309 178.282 176.094 -0.202 0.000 1.049 211 V CA 2.107 64.338 62.300 -0.116 0.000 1.024 211 V CB -0.925 30.791 31.823 -0.178 0.000 0.648 211 V HN 0.573 nan 8.190 nan 0.000 0.447 212 F N 0.334 120.283 119.950 -0.002 0.000 2.234 212 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 212 F C 2.348 178.158 175.800 0.017 0.000 1.087 212 F CA 1.671 59.672 58.000 0.001 0.000 1.340 212 F CB -0.334 38.666 39.000 0.000 0.000 1.031 212 F HN 0.061 nan 8.300 nan 0.000 0.500 213 K N 1.100 121.590 120.400 0.152 0.000 2.057 213 K HA -0.091 4.228 4.320 -0.000 0.000 0.207 213 K C 2.049 178.699 176.600 0.084 0.000 1.049 213 K CA 1.496 57.849 56.287 0.109 0.000 0.931 213 K CB -0.688 31.868 32.500 0.093 0.000 0.714 213 K HN 0.114 nan 8.250 nan 0.000 0.440 214 A N 0.673 123.526 122.820 0.055 0.000 1.898 214 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 214 A C 2.231 179.849 177.584 0.058 0.000 1.181 214 A CA 1.510 53.591 52.037 0.075 0.000 0.620 214 A CB -0.672 18.323 19.000 -0.008 0.000 0.819 214 A HN 0.317 nan 8.150 nan 0.000 0.442 215 L N -0.111 121.078 121.223 -0.057 0.000 2.042 215 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 215 L C 2.635 179.521 176.870 0.025 0.000 1.076 215 L CA 1.531 56.328 54.840 -0.073 0.000 0.749 215 L CB -0.667 41.291 42.059 -0.169 0.000 0.893 215 L HN 0.546 nan 8.230 nan 0.000 0.432 216 N N 0.262 118.998 118.700 0.060 0.000 2.084 216 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 216 N C 1.370 176.912 175.510 0.054 0.000 1.030 216 N CA 1.716 54.805 53.050 0.066 0.000 0.849 216 N CB -0.025 38.510 38.487 0.080 0.000 1.012 216 N HN 0.285 nan 8.380 nan 0.000 0.423 217 D N -0.128 120.314 120.400 0.071 0.000 2.178 217 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 217 D C 1.165 177.432 176.300 -0.055 0.000 0.980 217 D CA 1.031 55.044 54.000 0.022 0.000 0.842 217 D CB -0.469 40.358 40.800 0.045 0.000 0.948 217 D HN 0.528 nan 8.370 nan 0.000 0.472 218 H N 0.312 119.349 119.070 -0.055 0.000 2.526 218 H HA 0.136 4.692 4.556 -0.000 0.000 0.274 218 H C 0.172 175.455 175.328 -0.074 0.000 0.999 218 H CA 0.160 56.159 56.048 -0.082 0.000 1.157 218 H CB 0.427 30.107 29.762 -0.136 0.000 1.407 218 H HN 0.106 nan 8.280 nan 0.000 0.568 219 K N 0.337 120.757 120.400 0.033 0.000 3.125 219 K HA -0.122 4.198 4.320 -0.000 0.000 0.268 219 K C -0.524 176.072 176.600 -0.006 0.000 1.078 219 K CA 0.038 56.328 56.287 0.005 0.000 0.775 219 K CB -1.754 30.738 32.500 -0.014 0.000 1.253 219 K HN -0.008 nan 8.250 nan 0.000 0.486 220 V N 1.372 121.281 119.914 -0.008 0.000 2.614 220 V HA 0.118 4.238 4.120 -0.000 0.000 0.291 220 V C 0.532 176.617 176.094 -0.016 0.000 1.049 220 V CA -0.509 61.767 62.300 -0.040 0.000 1.038 220 V CB 1.170 32.944 31.823 -0.081 0.000 0.980 220 V HN 0.277 nan 8.190 nan 0.000 0.481 221 L N 5.728 126.937 121.223 -0.023 0.000 2.283 221 L HA 0.300 4.640 4.340 -0.000 0.000 0.287 221 L C 0.893 177.770 176.870 0.012 0.000 1.073 221 L CA 0.534 55.373 54.840 -0.001 0.000 0.822 221 L CB 0.355 42.409 42.059 -0.009 0.000 1.186 221 L HN 0.592 nan 8.230 nan 0.000 0.436 222 L N 2.741 123.990 121.223 0.044 0.000 2.141 222 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 222 L C 1.733 178.640 176.870 0.061 0.000 1.094 222 L CA 0.878 55.764 54.840 0.077 0.000 0.763 222 L CB -0.208 41.930 42.059 0.132 0.000 0.908 222 L HN 0.689 nan 8.230 nan 0.000 0.437 223 E N 0.220 120.449 120.200 0.048 0.000 2.204 223 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 223 E C 1.621 178.238 176.600 0.028 0.000 0.990 223 E CA 1.106 57.530 56.400 0.040 0.000 0.821 223 E CB -0.164 29.555 29.700 0.032 0.000 0.750 223 E HN 0.413 nan 8.360 nan 0.000 0.477 224 G N -0.818 107.993 108.800 0.018 0.000 3.936 224 G HA2 0.549 4.509 3.960 -0.000 0.000 0.296 224 G HA3 0.549 4.509 3.960 -0.000 0.000 0.296 224 G C -0.306 174.594 174.900 -0.001 0.000 1.121 224 G CA 0.263 45.369 45.100 0.009 0.000 0.899 224 G HN 0.249 nan 8.290 nan 0.000 0.542 225 A N -0.129 122.692 122.820 0.002 0.000 2.532 225 A HA 0.929 5.249 4.320 -0.000 0.000 0.290 225 A C -1.339 176.239 177.584 -0.009 0.000 1.143 225 A CA -0.605 51.426 52.037 -0.010 0.000 0.728 225 A CB 1.550 20.535 19.000 -0.024 0.000 1.317 225 A HN 0.253 nan 8.150 nan 0.000 0.414 226 L N -0.035 121.176 121.223 -0.020 0.000 2.376 226 L HA 0.646 4.985 4.340 -0.000 0.000 0.258 226 L C -1.277 175.566 176.870 -0.045 0.000 1.013 226 L CA -0.808 54.002 54.840 -0.050 0.000 0.822 226 L CB 2.134 44.139 42.059 -0.090 0.000 1.388 226 L HN 0.666 nan 8.230 nan 0.000 0.413 227 L N 2.074 123.244 121.223 -0.089 0.000 2.329 227 L HA 0.504 4.844 4.340 -0.000 0.000 0.279 227 L C -0.557 176.231 176.870 -0.137 0.000 1.014 227 L CA -0.108 54.679 54.840 -0.089 0.000 0.814 227 L CB 1.412 43.427 42.059 -0.073 0.000 1.257 227 L HN 0.555 nan 8.230 nan 0.000 0.424 228 K N 6.707 127.063 120.400 -0.073 0.000 2.592 228 K HA 0.534 4.854 4.320 -0.000 0.000 0.212 228 K C -2.800 173.798 176.600 -0.004 0.000 1.013 228 K CA -1.528 54.727 56.287 -0.053 0.000 1.034 228 K CB 1.091 33.603 32.500 0.021 0.000 1.292 228 K HN 0.378 nan 8.250 nan 0.000 0.521 229 P HA 0.198 nan 4.420 nan 0.000 0.285 229 P C -1.273 176.146 177.300 0.197 0.000 1.285 229 P CA -0.745 62.395 63.100 0.067 0.000 0.854 229 P CB 0.845 32.565 31.700 0.034 0.000 1.180 230 N N 0.210 119.008 118.700 0.164 0.000 2.453 230 N HA 0.177 4.917 4.740 -0.000 0.000 0.253 230 N C 0.341 175.975 175.510 0.207 0.000 1.252 230 N CA -0.373 52.779 53.050 0.170 0.000 0.917 230 N CB -0.089 38.455 38.487 0.094 0.000 1.117 230 N HN 0.295 nan 8.380 nan 0.000 0.442 231 M N 0.519 120.182 119.600 0.105 0.000 2.198 231 M HA 0.124 4.604 4.480 -0.000 0.000 0.315 231 M C -0.356 175.917 176.300 -0.045 0.000 1.134 231 M CA -0.765 54.490 55.300 -0.074 0.000 1.171 231 M CB 0.764 33.198 32.600 -0.278 0.000 1.413 231 M HN 0.310 nan 8.290 nan 0.000 0.467 232 V N 1.713 121.579 119.914 -0.079 0.000 2.389 232 V HA 0.331 4.450 4.120 -0.000 0.000 0.264 232 V C 0.313 176.351 176.094 -0.093 0.000 1.049 232 V CA -0.169 62.101 62.300 -0.051 0.000 0.932 232 V CB 0.191 31.991 31.823 -0.038 0.000 1.011 232 V HN 1.006 nan 8.190 nan 0.000 0.475 233 T N 1.987 116.512 114.554 -0.048 0.000 2.883 233 T HA 0.543 4.893 4.350 -0.000 0.000 0.296 233 T C -0.505 174.199 174.700 0.008 0.000 1.117 233 T CA -0.925 61.137 62.100 -0.064 0.000 1.006 233 T CB 2.019 70.835 68.868 -0.087 0.000 1.191 233 T HN 0.569 nan 8.240 nan 0.000 0.508 234 Q N 1.266 121.050 119.800 -0.026 0.000 2.492 234 Q HA 0.345 4.685 4.340 -0.000 0.000 0.238 234 Q C 0.571 176.470 176.000 -0.169 0.000 1.045 234 Q CA -0.102 55.660 55.803 -0.068 0.000 0.934 234 Q CB -0.348 28.345 28.738 -0.075 0.000 1.276 234 Q HN 1.055 nan 8.270 nan 0.000 0.521 235 G N 0.274 108.754 108.800 -0.534 0.000 2.594 235 G HA2 0.260 4.220 3.960 -0.000 0.000 0.243 235 G HA3 0.260 4.220 3.960 -0.000 0.000 0.243 235 G C 1.121 175.873 174.900 -0.245 0.000 1.229 235 G CA -0.044 44.677 45.100 -0.631 0.000 0.843 235 G HN 0.760 nan 8.290 nan 0.000 0.578 236 V N -1.365 118.469 119.914 -0.133 0.000 2.490 236 V HA -0.086 4.034 4.120 -0.000 0.000 0.250 236 V C 1.378 177.430 176.094 -0.071 0.000 1.061 236 V CA 2.193 64.452 62.300 -0.068 0.000 1.064 236 V CB -0.340 31.465 31.823 -0.030 0.000 0.670 236 V HN 0.476 nan 8.190 nan 0.000 0.461 237 D N -0.432 119.916 120.400 -0.087 0.000 2.340 237 D HA 0.173 4.812 4.640 -0.000 0.000 0.217 237 D C 0.650 176.903 176.300 -0.078 0.000 1.081 237 D CA 0.185 54.146 54.000 -0.065 0.000 0.842 237 D CB -0.068 40.706 40.800 -0.043 0.000 0.934 237 D HN 0.563 nan 8.370 nan 0.000 0.511 238 C N 1.649 120.878 119.300 -0.118 0.000 2.629 238 C HA 0.098 4.558 4.460 -0.000 0.000 0.410 238 C C 1.778 176.732 174.990 -0.059 0.000 1.339 238 C CA -0.328 58.630 59.018 -0.101 0.000 1.810 238 C CB -0.241 27.415 27.740 -0.140 0.000 2.549 238 C HN 0.226 nan 8.230 nan 0.000 0.589 239 K N 2.269 122.645 120.400 -0.040 0.000 2.365 239 K HA 0.002 4.322 4.320 -0.000 0.000 0.199 239 K C 0.111 176.698 176.600 -0.022 0.000 1.045 239 K CA 0.736 57.007 56.287 -0.027 0.000 0.962 239 K CB 0.046 32.535 32.500 -0.019 0.000 0.759 239 K HN 0.718 nan 8.250 nan 0.000 0.469 240 D N 1.964 122.350 120.400 -0.024 0.000 2.380 240 D HA 0.053 4.693 4.640 -0.000 0.000 0.230 240 D C -0.193 176.097 176.300 -0.017 0.000 1.154 240 D CA 0.173 54.163 54.000 -0.016 0.000 0.859 240 D CB 1.111 41.904 40.800 -0.012 0.000 1.045 240 D HN 0.037 nan 8.370 nan 0.000 0.495 241 K N 3.813 124.207 120.400 -0.011 0.000 2.273 241 K HA 0.316 4.636 4.320 -0.000 0.000 0.287 241 K C -1.979 174.623 176.600 0.003 0.000 1.089 241 K CA -1.267 55.018 56.287 -0.004 0.000 0.909 241 K CB -0.154 32.346 32.500 0.000 0.000 1.123 241 K HN 0.330 nan 8.250 nan 0.000 0.473 242 P HA 0.442 nan 4.420 nan 0.000 0.274 242 P C -0.121 177.193 177.300 0.023 0.000 1.246 242 P CA -0.404 62.701 63.100 0.008 0.000 0.795 242 P CB 1.072 32.773 31.700 0.001 0.000 1.006 243 A N 1.953 124.786 122.820 0.022 0.000 2.406 243 A HA 0.288 4.608 4.320 -0.000 0.000 0.243 243 A C -1.341 176.283 177.584 0.067 0.000 1.082 243 A CA -0.954 51.104 52.037 0.035 0.000 0.786 243 A CB -0.997 18.015 19.000 0.020 0.000 1.029 243 A HN 0.380 nan 8.150 nan 0.000 0.495 244 P HA -0.148 nan 4.420 nan 0.000 0.219 244 P C 1.022 178.392 177.300 0.118 0.000 1.146 244 P CA 1.223 64.437 63.100 0.190 0.000 0.808 244 P CB 0.175 31.963 31.700 0.147 0.000 0.779 245 Q N -1.233 118.611 119.800 0.072 0.000 2.084 245 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 245 Q C 2.097 178.140 176.000 0.071 0.000 0.978 245 Q CA 1.952 57.793 55.803 0.062 0.000 0.844 245 Q CB -1.592 27.166 28.738 0.034 0.000 0.898 245 Q HN 0.235 nan 8.270 nan 0.000 0.426 246 T N -0.195 114.388 114.554 0.048 0.000 2.777 246 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 246 T C 1.926 176.654 174.700 0.046 0.000 1.040 246 T CA 1.090 63.225 62.100 0.060 0.000 1.141 246 T CB -0.345 68.538 68.868 0.025 0.000 0.868 246 T HN 0.023 nan 8.240 nan 0.000 0.444 247 V N 1.677 121.573 119.914 -0.030 0.000 2.282 247 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 247 V C 2.856 178.885 176.094 -0.109 0.000 1.057 247 V CA 2.160 64.373 62.300 -0.146 0.000 1.032 247 V CB -1.404 30.175 31.823 -0.407 0.000 0.645 247 V HN 0.613 nan 8.190 nan 0.000 0.447 248 G N -1.099 107.684 108.800 -0.030 0.000 2.459 248 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.217 248 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.217 248 G C 1.567 176.483 174.900 0.028 0.000 1.183 248 G CA 1.136 46.238 45.100 0.003 0.000 0.776 248 G HN 0.505 nan 8.290 nan 0.000 0.552 249 F N 1.083 121.001 119.950 -0.053 0.000 2.113 249 F HA 0.094 4.621 4.527 -0.000 0.000 0.297 249 F C 2.401 178.143 175.800 -0.097 0.000 1.103 249 F CA 1.176 59.129 58.000 -0.080 0.000 1.248 249 F CB -0.164 38.758 39.000 -0.132 0.000 0.999 249 F HN 0.033 nan 8.300 nan 0.000 0.475 250 L N -0.519 120.615 121.223 -0.149 0.000 2.156 250 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 250 L C 2.263 179.017 176.870 -0.194 0.000 1.095 250 L CA 1.441 56.156 54.840 -0.209 0.000 0.770 250 L CB -0.997 41.053 42.059 -0.015 0.000 0.914 250 L HN 0.171 nan 8.230 nan 0.000 0.439 251 T N -1.301 113.167 114.554 -0.143 0.000 2.737 251 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 251 T C 2.137 176.808 174.700 -0.048 0.000 1.038 251 T CA 1.681 63.730 62.100 -0.086 0.000 1.144 251 T CB -0.156 68.631 68.868 -0.135 0.000 0.866 251 T HN 0.320 nan 8.240 nan 0.000 0.434 252 S N 1.059 116.711 115.700 -0.080 0.000 2.370 252 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 252 S C 2.208 176.797 174.600 -0.019 0.000 1.033 252 S CA 1.342 59.565 58.200 0.038 0.000 1.011 252 S CB -0.289 62.990 63.200 0.131 0.000 0.852 252 S HN 0.403 nan 8.310 nan 0.000 0.457 253 R N 0.337 120.645 120.500 -0.320 0.000 2.096 253 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 253 R C 2.450 178.696 176.300 -0.090 0.000 1.127 253 R CA 1.277 57.194 56.100 -0.306 0.000 0.968 253 R CB -0.692 29.215 30.300 -0.654 0.000 0.861 253 R HN 0.519 nan 8.270 nan 0.000 0.440 254 A N 0.958 123.731 122.820 -0.079 0.000 1.902 254 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 254 A C 2.159 179.750 177.584 0.011 0.000 1.181 254 A CA 1.126 53.153 52.037 -0.016 0.000 0.623 254 A CB -0.432 18.563 19.000 -0.009 0.000 0.818 254 A HN 0.312 nan 8.150 nan 0.000 0.443 255 L N -1.300 119.936 121.223 0.021 0.000 2.072 255 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 255 L C 2.767 179.751 176.870 0.189 0.000 1.079 255 L CA 1.194 56.020 54.840 -0.024 0.000 0.752 255 L CB -0.450 41.507 42.059 -0.170 0.000 0.906 255 L HN 0.301 nan 8.230 nan 0.000 0.436 256 R N -0.079 120.625 120.500 0.341 0.000 2.189 256 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 256 R C 2.174 178.586 176.300 0.187 0.000 1.092 256 R CA 0.832 57.144 56.100 0.354 0.000 0.989 256 R CB -0.151 30.296 30.300 0.245 0.000 0.876 256 R HN 0.337 nan 8.270 nan 0.000 0.457 257 R N -0.457 120.116 120.500 0.121 0.000 2.299 257 R HA -0.008 4.332 4.340 -0.000 0.000 0.197 257 R C 1.384 177.715 176.300 0.051 0.000 0.971 257 R CA 1.447 57.598 56.100 0.085 0.000 1.030 257 R CB 0.415 30.761 30.300 0.077 0.000 0.932 257 R HN 0.300 nan 8.270 nan 0.000 0.477 258 T N -5.097 109.468 114.554 0.018 0.000 3.051 258 T HA 0.174 4.524 4.350 -0.000 0.000 0.254 258 T C 0.341 174.879 174.700 -0.269 0.000 0.916 258 T CA -0.296 61.768 62.100 -0.059 0.000 0.894 258 T CB 0.462 69.319 68.868 -0.019 0.000 1.251 258 T HN -0.187 nan 8.240 nan 0.000 0.517 259 V N 4.421 124.168 119.914 -0.277 0.000 2.333 259 V HA 0.453 4.573 4.120 -0.000 0.000 0.274 259 V C -2.578 173.456 176.094 -0.100 0.000 1.028 259 V CA -2.121 59.806 62.300 -0.622 0.000 0.851 259 V CB 0.864 32.209 31.823 -0.796 0.000 1.000 259 V HN 0.228 nan 8.190 nan 0.000 0.456 260 P HA 0.151 nan 4.420 nan 0.000 0.269 260 P C -1.983 175.464 177.300 0.244 0.000 1.209 260 P CA -1.237 61.886 63.100 0.039 0.000 0.776 260 P CB 0.183 31.884 31.700 0.002 0.000 0.876 261 P HA -0.131 nan 4.420 nan 0.000 0.225 261 P C 1.029 178.414 177.300 0.141 0.000 1.148 261 P CA 1.191 64.338 63.100 0.080 0.000 0.779 261 P CB -0.360 31.289 31.700 -0.086 0.000 0.780 262 A N -0.470 122.424 122.820 0.122 0.000 2.070 262 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 262 A C 1.161 178.828 177.584 0.137 0.000 1.159 262 A CA 0.366 52.465 52.037 0.103 0.000 0.656 262 A CB -1.301 17.745 19.000 0.076 0.000 0.800 262 A HN 0.220 nan 8.150 nan 0.000 0.453 263 L N 1.170 122.510 121.223 0.195 0.000 2.462 263 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 263 L C -1.334 175.657 176.870 0.202 0.000 1.166 263 L CA -1.268 53.671 54.840 0.165 0.000 0.880 263 L CB 0.790 42.911 42.059 0.103 0.000 1.142 263 L HN 0.024 nan 8.230 nan 0.000 0.473 264 P HA 0.151 nan 4.420 nan 0.000 0.227 264 P C 0.131 177.487 177.300 0.094 0.000 1.161 264 P CA 0.572 63.733 63.100 0.102 0.000 0.788 264 P CB 0.459 32.184 31.700 0.040 0.000 0.822 265 G N -1.012 107.800 108.800 0.019 0.000 2.742 265 G HA2 0.465 4.425 3.960 -0.000 0.000 0.296 265 G HA3 0.465 4.425 3.960 -0.000 0.000 0.296 265 G C -1.937 172.848 174.900 -0.191 0.000 1.436 265 G CA -0.264 44.801 45.100 -0.058 0.000 0.928 265 G HN -0.166 nan 8.290 nan 0.000 0.520 266 V N 3.113 122.851 119.914 -0.293 0.000 2.378 266 V HA 0.509 4.629 4.120 -0.000 0.000 0.288 266 V C -0.378 175.396 176.094 -0.534 0.000 1.016 266 V CA -0.690 61.311 62.300 -0.498 0.000 0.840 266 V CB 1.377 32.756 31.823 -0.740 0.000 0.994 266 V HN 0.700 nan 8.190 nan 0.000 0.431 267 M N 5.633 124.974 119.600 -0.432 0.000 2.023 267 M HA 0.499 4.979 4.480 -0.000 0.000 0.325 267 M C -0.743 175.444 176.300 -0.189 0.000 0.963 267 M CA -0.470 54.647 55.300 -0.304 0.000 0.928 267 M CB 0.589 33.044 32.600 -0.242 0.000 1.429 267 M HN 0.326 nan 8.290 nan 0.000 0.404 268 F N 3.445 123.409 119.950 0.022 0.000 2.506 268 F HA 0.270 4.797 4.527 -0.000 0.000 0.351 268 F C 0.767 176.724 175.800 0.261 0.000 1.136 268 F CA -0.531 57.547 58.000 0.129 0.000 1.298 268 F CB 0.401 39.512 39.000 0.185 0.000 1.145 268 F HN 0.488 nan 8.300 nan 0.000 0.593 269 L N 0.375 121.856 121.223 0.430 0.000 2.399 269 L HA 0.511 4.851 4.340 -0.000 0.000 0.266 269 L C 0.710 177.767 176.870 0.311 0.000 1.114 269 L CA -0.058 54.999 54.840 0.362 0.000 0.804 269 L CB 1.054 43.238 42.059 0.210 0.000 1.146 269 L HN 0.612 nan 8.230 nan 0.000 0.451 270 S N -0.490 115.281 115.700 0.118 0.000 2.512 270 S HA 0.485 4.955 4.470 -0.000 0.000 0.216 270 S C 1.177 175.745 174.600 -0.054 0.000 1.006 270 S CA 0.035 58.169 58.200 -0.110 0.000 0.915 270 S CB -0.506 62.332 63.200 -0.604 0.000 0.824 270 S HN 1.626 nan 8.310 nan 0.000 0.497 271 G N 1.873 110.672 108.800 -0.001 0.000 2.622 271 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.307 271 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.307 271 G C 0.821 175.708 174.900 -0.021 0.000 1.226 271 G CA 0.153 45.256 45.100 0.005 0.000 0.997 271 G HN 1.327 nan 8.290 nan 0.000 0.551 272 G N 0.395 109.186 108.800 -0.015 0.000 3.141 272 G HA2 0.421 4.381 3.960 -0.000 0.000 0.218 272 G HA3 0.421 4.381 3.960 -0.000 0.000 0.218 272 G C 0.721 175.600 174.900 -0.035 0.000 1.170 272 G CA 0.951 46.037 45.100 -0.023 0.000 0.769 272 G HN 0.772 nan 8.290 nan 0.000 0.546 273 Q N 1.086 120.857 119.800 -0.048 0.000 2.432 273 Q HA 0.305 4.645 4.340 -0.000 0.000 0.264 273 Q C 0.826 176.772 176.000 -0.090 0.000 1.035 273 Q CA -0.107 55.662 55.803 -0.058 0.000 0.908 273 Q CB 0.854 29.560 28.738 -0.053 0.000 1.280 273 Q HN 0.386 nan 8.270 nan 0.000 0.455 274 S N 0.730 116.378 115.700 -0.086 0.000 2.608 274 S HA 0.019 4.489 4.470 -0.000 0.000 0.261 274 S C 0.696 175.226 174.600 -0.117 0.000 1.314 274 S CA -0.498 57.650 58.200 -0.087 0.000 0.992 274 S CB 0.841 63.997 63.200 -0.074 0.000 0.935 274 S HN 0.676 nan 8.310 nan 0.000 0.564 275 E N 1.042 121.184 120.200 -0.096 0.000 2.058 275 E HA -0.136 4.213 4.350 -0.000 0.000 0.194 275 E C 2.244 178.781 176.600 -0.105 0.000 0.997 275 E CA 1.698 58.039 56.400 -0.099 0.000 0.801 275 E CB -0.319 29.346 29.700 -0.059 0.000 0.746 275 E HN 0.691 nan 8.360 nan 0.000 0.450 276 S N 0.374 116.016 115.700 -0.096 0.000 2.356 276 S HA -0.117 4.353 4.470 -0.000 0.000 0.223 276 S C 1.910 176.421 174.600 -0.147 0.000 1.032 276 S CA 0.916 59.054 58.200 -0.103 0.000 1.005 276 S CB -0.053 63.093 63.200 -0.089 0.000 0.867 276 S HN 0.200 nan 8.310 nan 0.000 0.449 277 M N 1.295 120.786 119.600 -0.183 0.000 2.175 277 M HA 0.041 4.521 4.480 -0.000 0.000 0.264 277 M C 2.447 178.569 176.300 -0.296 0.000 1.063 277 M CA 1.156 56.266 55.300 -0.317 0.000 1.119 277 M CB -1.573 30.855 32.600 -0.286 0.000 1.377 277 M HN 0.379 nan 8.290 nan 0.000 0.415 278 A N -0.408 122.306 122.820 -0.177 0.000 1.933 278 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 278 A C 2.291 179.890 177.584 0.025 0.000 1.175 278 A CA 2.214 54.169 52.037 -0.138 0.000 0.628 278 A CB -0.960 17.772 19.000 -0.446 0.000 0.814 278 A HN 0.476 nan 8.150 nan 0.000 0.444 279 T N -0.436 114.107 114.554 -0.018 0.000 2.809 279 T HA 0.015 4.365 4.350 -0.000 0.000 0.260 279 T C 2.567 177.254 174.700 -0.022 0.000 1.039 279 T CA 2.005 64.109 62.100 0.006 0.000 1.141 279 T CB -0.422 68.417 68.868 -0.049 0.000 0.869 279 T HN 0.654 nan 8.240 nan 0.000 0.437 280 R N 1.084 121.527 120.500 -0.095 0.000 2.091 280 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 280 R C 1.990 178.269 176.300 -0.036 0.000 1.136 280 R CA 2.392 58.432 56.100 -0.099 0.000 0.959 280 R CB -1.882 28.308 30.300 -0.183 0.000 0.856 280 R HN 0.731 nan 8.270 nan 0.000 0.437 281 H N -0.481 118.569 119.070 -0.035 0.000 2.353 281 H HA -0.035 4.521 4.556 -0.000 0.000 0.300 281 H C 2.264 177.545 175.328 -0.078 0.000 1.090 281 H CA 1.157 57.166 56.048 -0.064 0.000 1.327 281 H CB 0.073 29.777 29.762 -0.097 0.000 1.383 281 H HN 0.292 nan 8.280 nan 0.000 0.508 282 L N 1.300 122.575 121.223 0.086 0.000 2.012 282 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 282 L C 1.953 178.865 176.870 0.070 0.000 1.073 282 L CA 1.789 56.667 54.840 0.063 0.000 0.748 282 L CB -0.816 41.339 42.059 0.160 0.000 0.891 282 L HN 0.179 nan 8.230 nan 0.000 0.431 283 N N -0.580 118.157 118.700 0.063 0.000 2.061 283 N HA -0.226 4.514 4.740 -0.000 0.000 0.193 283 N C 1.768 177.318 175.510 0.066 0.000 1.030 283 N CA 1.679 54.764 53.050 0.058 0.000 0.856 283 N CB -0.082 38.425 38.487 0.033 0.000 1.023 283 N HN 0.380 nan 8.380 nan 0.000 0.424 284 E N 0.174 120.413 120.200 0.066 0.000 2.110 284 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 284 E C 2.172 178.818 176.600 0.076 0.000 0.988 284 E CA 0.647 57.092 56.400 0.075 0.000 0.804 284 E CB -0.279 29.475 29.700 0.090 0.000 0.745 284 E HN 0.553 nan 8.360 nan 0.000 0.458 285 I N 1.612 122.206 120.570 0.040 0.000 2.163 285 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 285 I C 2.164 178.337 176.117 0.094 0.000 1.085 285 I CA 0.975 62.289 61.300 0.023 0.000 1.347 285 I CB -0.294 37.657 38.000 -0.081 0.000 1.044 285 I HN 0.059 nan 8.210 nan 0.000 0.408 286 N N 0.839 119.603 118.700 0.105 0.000 2.216 286 N HA -0.135 4.604 4.740 -0.000 0.000 0.183 286 N C 1.761 177.390 175.510 0.198 0.000 1.017 286 N CA 1.125 54.268 53.050 0.156 0.000 0.861 286 N CB -0.041 38.524 38.487 0.130 0.000 0.986 286 N HN 0.390 nan 8.380 nan 0.000 0.428 287 K N 0.563 121.049 120.400 0.143 0.000 2.211 287 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 287 K C 2.161 178.842 176.600 0.134 0.000 1.050 287 K CA 0.918 57.277 56.287 0.120 0.000 0.945 287 K CB -0.046 32.506 32.500 0.087 0.000 0.732 287 K HN 0.385 nan 8.250 nan 0.000 0.451 288 C N 0.166 119.570 119.300 0.174 0.000 2.522 288 C HA 0.201 4.661 4.460 -0.000 0.000 0.271 288 C C 0.538 175.620 174.990 0.153 0.000 1.425 288 C CA -0.627 58.496 59.018 0.175 0.000 1.751 288 C CB -1.079 26.795 27.740 0.224 0.000 1.775 288 C HN 0.236 nan 8.230 nan 0.000 0.557 289 N N -0.891 117.882 118.700 0.122 0.000 3.355 289 N HA 0.396 5.136 4.740 -0.000 0.000 0.238 289 N C -1.443 173.904 175.510 -0.272 0.000 1.466 289 N CA 0.230 53.219 53.050 -0.102 0.000 0.882 289 N CB 1.293 39.638 38.487 -0.237 0.000 1.406 289 N HN 0.377 nan 8.380 nan 0.000 0.500 290 K N 0.598 120.801 120.400 -0.328 0.000 2.205 290 K HA 0.566 4.886 4.320 -0.000 0.000 0.279 290 K C -0.901 175.367 176.600 -0.554 0.000 1.027 290 K CA 0.064 56.178 56.287 -0.287 0.000 0.932 290 K CB -0.057 32.348 32.500 -0.159 0.000 1.032 290 K HN 0.658 nan 8.250 nan 0.000 0.466 291 H N 1.368 120.347 119.070 -0.152 0.000 2.637 291 H HA 0.398 4.954 4.556 -0.000 0.000 0.363 291 H C -1.636 173.408 175.328 -0.472 0.000 1.131 291 H CA -1.629 54.198 56.048 -0.367 0.000 1.183 291 H CB 2.283 31.934 29.762 -0.185 0.000 1.637 291 H HN 0.559 nan 8.280 nan 0.000 0.531 292 P HA -0.004 nan 4.420 nan 0.000 0.245 292 P C -0.632 176.390 177.300 -0.463 0.000 1.206 292 P CA 0.537 63.277 63.100 -0.601 0.000 0.781 292 P CB 0.789 32.074 31.700 -0.693 0.000 0.994 293 W N -0.392 120.925 121.300 0.029 0.000 2.799 293 W HA 0.471 5.131 4.660 -0.000 0.000 0.349 293 W C -0.351 176.157 176.519 -0.019 0.000 1.100 293 W CA -1.070 56.266 57.345 -0.014 0.000 1.174 293 W CB 0.253 29.685 29.460 -0.047 0.000 1.427 293 W HN -0.357 nan 8.180 nan 0.000 0.547 294 S N 1.623 117.454 115.700 0.218 0.000 2.562 294 S HA 0.295 4.765 4.470 -0.000 0.000 0.281 294 S C -0.173 174.488 174.600 0.103 0.000 1.333 294 S CA -0.324 57.944 58.200 0.113 0.000 1.052 294 S CB 0.431 63.637 63.200 0.011 0.000 0.884 294 S HN 0.277 nan 8.310 nan 0.000 0.506 295 L N 2.811 124.089 121.223 0.092 0.000 2.324 295 L HA 0.513 4.853 4.340 -0.000 0.000 0.274 295 L C 0.276 177.217 176.870 0.119 0.000 1.012 295 L CA -0.154 54.733 54.840 0.078 0.000 0.859 295 L CB 1.244 43.390 42.059 0.145 0.000 1.224 295 L HN 0.645 nan 8.230 nan 0.000 0.429 296 S N 2.276 117.997 115.700 0.034 0.000 3.132 296 S HA 0.759 5.229 4.470 -0.000 0.000 0.322 296 S C -1.309 173.323 174.600 0.053 0.000 1.124 296 S CA -0.451 57.771 58.200 0.036 0.000 0.906 296 S CB 1.257 64.336 63.200 -0.202 0.000 1.349 296 S HN 0.312 nan 8.310 nan 0.000 0.686 297 F N 0.397 120.209 119.950 -0.230 0.000 2.577 297 F HA 0.846 5.373 4.527 -0.000 0.000 0.318 297 F C -0.317 175.277 175.800 -0.342 0.000 1.065 297 F CA -0.813 56.876 58.000 -0.518 0.000 0.929 297 F CB 1.834 40.076 39.000 -1.262 0.000 1.237 297 F HN 0.343 nan 8.300 nan 0.000 0.468 298 S N 2.533 118.189 115.700 -0.072 0.000 2.389 298 S HA 0.496 4.966 4.470 -0.000 0.000 0.201 298 S C -1.932 172.904 174.600 0.393 0.000 1.422 298 S CA -0.348 57.903 58.200 0.084 0.000 1.216 298 S CB -0.313 62.924 63.200 0.062 0.000 1.130 298 S HN 0.535 nan 8.310 nan 0.000 0.465 299 Y N 1.551 122.039 120.300 0.313 0.000 2.409 299 Y HA 0.676 5.226 4.550 -0.000 0.000 0.339 299 Y C 1.054 177.065 175.900 0.185 0.000 1.033 299 Y CA -0.917 57.324 58.100 0.235 0.000 1.094 299 Y CB 1.805 40.398 38.460 0.222 0.000 1.210 299 Y HN 0.563 nan 8.280 nan 0.000 0.456 300 G N 2.052 111.022 108.800 0.282 0.000 2.534 300 G HA2 0.039 3.999 3.960 -0.000 0.000 0.220 300 G HA3 0.039 3.999 3.960 -0.000 0.000 0.220 300 G C 1.273 176.258 174.900 0.142 0.000 1.699 300 G CA -0.196 45.019 45.100 0.191 0.000 0.769 300 G HN 0.533 nan 8.290 nan 0.000 0.632 301 R N 0.672 121.221 120.500 0.082 0.000 2.117 301 R HA -0.048 4.292 4.340 -0.000 0.000 0.243 301 R C 2.675 178.988 176.300 0.022 0.000 1.143 301 R CA 1.389 57.517 56.100 0.046 0.000 0.968 301 R CB -0.309 29.997 30.300 0.010 0.000 0.863 301 R HN 0.343 nan 8.270 nan 0.000 0.444 302 A N 0.064 122.867 122.820 -0.029 0.000 2.168 302 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 302 A C 1.754 179.355 177.584 0.029 0.000 1.152 302 A CA 0.844 52.824 52.037 -0.095 0.000 0.716 302 A CB -0.027 18.718 19.000 -0.426 0.000 0.794 302 A HN 0.211 nan 8.150 nan 0.000 0.465 303 L N -2.128 119.168 121.223 0.121 0.000 2.638 303 L HA 0.137 4.477 4.340 -0.000 0.000 0.232 303 L C 2.051 178.996 176.870 0.125 0.000 1.099 303 L CA 0.326 55.245 54.840 0.133 0.000 0.883 303 L CB 0.243 42.422 42.059 0.200 0.000 1.136 303 L HN 0.370 nan 8.230 nan 0.000 0.492 304 Q N -1.808 118.070 119.800 0.130 0.000 2.288 304 Q HA 0.114 4.453 4.340 -0.000 0.000 0.256 304 Q C 2.039 178.127 176.000 0.147 0.000 0.835 304 Q CA 0.090 55.995 55.803 0.171 0.000 0.958 304 Q CB 0.912 29.786 28.738 0.227 0.000 1.125 304 Q HN 0.229 nan 8.270 nan 0.000 0.513 305 S N 1.082 116.837 115.700 0.093 0.000 2.359 305 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 305 S C 1.985 176.627 174.600 0.071 0.000 1.039 305 S CA 1.747 59.987 58.200 0.068 0.000 1.042 305 S CB -0.235 62.984 63.200 0.033 0.000 0.915 305 S HN 0.245 nan 8.310 nan 0.000 0.439 306 S N 0.576 116.314 115.700 0.063 0.000 2.423 306 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 306 S C 1.902 176.558 174.600 0.093 0.000 1.014 306 S CA 0.673 58.909 58.200 0.059 0.000 0.965 306 S CB -0.229 62.995 63.200 0.040 0.000 0.785 306 S HN 0.306 nan 8.310 nan 0.000 0.495 307 V N 1.737 121.728 119.914 0.129 0.000 2.283 307 V HA -0.093 4.027 4.120 -0.000 0.000 0.243 307 V C 2.165 178.411 176.094 0.253 0.000 1.039 307 V CA 1.314 63.723 62.300 0.183 0.000 1.016 307 V CB -0.651 31.291 31.823 0.200 0.000 0.650 307 V HN 0.387 nan 8.190 nan 0.000 0.449 308 L N 0.496 121.857 121.223 0.231 0.000 1.990 308 L HA -0.267 4.072 4.340 -0.000 0.000 0.213 308 L C 3.025 179.988 176.870 0.155 0.000 1.072 308 L CA 2.601 57.550 54.840 0.181 0.000 0.755 308 L CB -0.899 41.198 42.059 0.064 0.000 0.889 308 L HN 0.437 nan 8.230 nan 0.000 0.432 309 K N -0.645 119.809 120.400 0.090 0.000 2.113 309 K HA -0.208 4.111 4.320 -0.000 0.000 0.208 309 K C 1.952 178.580 176.600 0.047 0.000 1.047 309 K CA 2.330 58.640 56.287 0.039 0.000 0.928 309 K CB -1.673 30.843 32.500 0.027 0.000 0.716 309 K HN 0.435 nan 8.250 nan 0.000 0.446 310 T N -1.109 113.505 114.554 0.099 0.000 2.809 310 T HA -0.079 4.271 4.350 -0.000 0.000 0.260 310 T C 1.599 176.389 174.700 0.150 0.000 1.039 310 T CA 1.010 63.171 62.100 0.102 0.000 1.141 310 T CB -0.367 68.567 68.868 0.111 0.000 0.869 310 T HN 0.717 nan 8.240 nan 0.000 0.437 311 W N 2.555 123.860 121.300 0.009 0.000 2.317 311 W HA -0.155 4.505 4.660 -0.000 0.000 0.318 311 W C 1.101 177.590 176.519 -0.049 0.000 1.227 311 W CA 1.265 58.610 57.345 0.000 0.000 1.269 311 W CB -0.912 28.571 29.460 0.038 0.000 1.155 311 W HN 0.425 nan 8.180 nan 0.000 0.484 312 N N -0.550 118.003 118.700 -0.244 0.000 2.708 312 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 312 N C 0.843 175.836 175.510 -0.862 0.000 1.097 312 N CA 0.962 53.739 53.050 -0.455 0.000 0.710 312 N CB -1.390 36.952 38.487 -0.242 0.000 1.032 312 N HN 0.730 nan 8.380 nan 0.000 0.551 313 G N -1.115 106.566 108.800 -1.864 0.000 2.184 313 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 313 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 313 G C -0.122 174.148 174.900 -1.051 0.000 0.975 313 G CA 0.813 44.773 45.100 -1.900 0.000 0.642 313 G HN 1.377 nan 8.290 nan 0.000 0.536 314 S N -0.737 114.485 115.700 -0.796 0.000 2.519 314 S HA 0.717 5.187 4.470 -0.000 0.000 0.309 314 S C 1.304 175.960 174.600 0.093 0.000 1.100 314 S CA -0.335 57.734 58.200 -0.218 0.000 1.059 314 S CB 1.657 64.759 63.200 -0.164 0.000 1.008 314 S HN 0.034 nan 8.310 nan 0.000 0.478 315 M N 2.944 122.655 119.600 0.183 0.000 2.337 315 M HA -0.090 4.390 4.480 -0.000 0.000 0.261 315 M C 2.331 178.712 176.300 0.135 0.000 1.067 315 M CA 1.644 57.068 55.300 0.207 0.000 1.074 315 M CB -1.695 30.987 32.600 0.138 0.000 1.395 315 M HN 0.997 nan 8.290 nan 0.000 0.431 316 S N 0.133 115.882 115.700 0.082 0.000 2.447 316 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 316 S C 1.307 175.951 174.600 0.073 0.000 1.006 316 S CA 0.984 59.218 58.200 0.057 0.000 0.957 316 S CB -0.371 62.843 63.200 0.023 0.000 0.773 316 S HN 0.488 nan 8.310 nan 0.000 0.507 317 N N 1.338 120.105 118.700 0.111 0.000 2.270 317 N HA 0.374 5.114 4.740 -0.000 0.000 0.198 317 N C 1.529 177.150 175.510 0.186 0.000 1.117 317 N CA 0.687 53.816 53.050 0.131 0.000 0.845 317 N CB 0.134 38.691 38.487 0.117 0.000 0.980 317 N HN 0.553 nan 8.380 nan 0.000 0.486 318 A N 1.387 124.320 122.820 0.188 0.000 1.883 318 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 318 A C 2.376 180.009 177.584 0.081 0.000 1.186 318 A CA 2.003 54.123 52.037 0.138 0.000 0.624 318 A CB -0.656 18.401 19.000 0.095 0.000 0.822 318 A HN 0.297 nan 8.150 nan 0.000 0.444 319 A N -0.325 122.537 122.820 0.070 0.000 1.877 319 A HA 0.165 4.485 4.320 -0.000 0.000 0.216 319 A C 2.538 180.156 177.584 0.058 0.000 1.186 319 A CA 2.220 54.289 52.037 0.053 0.000 0.620 319 A CB -1.092 17.935 19.000 0.045 0.000 0.822 319 A HN 1.115 nan 8.150 nan 0.000 0.443 320 A N -0.099 122.762 122.820 0.068 0.000 1.902 320 A HA 0.139 4.458 4.320 -0.000 0.000 0.217 320 A C 2.525 180.156 177.584 0.078 0.000 1.181 320 A CA 2.207 54.284 52.037 0.066 0.000 0.623 320 A CB -1.093 17.945 19.000 0.064 0.000 0.818 320 A HN 1.100 nan 8.150 nan 0.000 0.443 321 A N -0.665 122.218 122.820 0.106 0.000 1.908 321 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 321 A C 2.130 179.759 177.584 0.075 0.000 1.181 321 A CA 1.763 53.870 52.037 0.117 0.000 0.627 321 A CB -0.623 18.478 19.000 0.168 0.000 0.818 321 A HN 0.674 nan 8.150 nan 0.000 0.445 322 Q N -0.574 119.257 119.800 0.052 0.000 2.124 322 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 322 Q C 1.464 177.497 176.000 0.054 0.000 0.977 322 Q CA 1.381 57.208 55.803 0.039 0.000 0.850 322 Q CB -0.243 28.511 28.738 0.028 0.000 0.901 322 Q HN 0.606 nan 8.270 nan 0.000 0.429 323 D N 0.098 120.530 120.400 0.054 0.000 2.144 323 D HA -0.118 4.521 4.640 -0.000 0.000 0.199 323 D C 1.992 178.322 176.300 0.050 0.000 0.984 323 D CA 0.883 54.915 54.000 0.053 0.000 0.834 323 D CB -0.078 40.749 40.800 0.046 0.000 0.955 323 D HN 0.052 nan 8.370 nan 0.000 0.465 324 V N 1.241 121.186 119.914 0.052 0.000 2.343 324 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 324 V C 2.457 178.579 176.094 0.047 0.000 1.051 324 V CA 0.994 63.322 62.300 0.047 0.000 1.036 324 V CB -0.420 31.438 31.823 0.058 0.000 0.654 324 V HN 0.139 nan 8.190 nan 0.000 0.451 325 L N -0.661 120.599 121.223 0.061 0.000 2.083 325 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 325 L C 2.274 179.186 176.870 0.069 0.000 1.083 325 L CA 2.039 56.920 54.840 0.068 0.000 0.752 325 L CB -0.551 41.551 42.059 0.072 0.000 0.899 325 L HN 0.165 nan 8.230 nan 0.000 0.433 326 M N -0.038 119.609 119.600 0.079 0.000 2.175 326 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 326 M C 2.514 178.823 176.300 0.016 0.000 1.063 326 M CA 2.119 57.483 55.300 0.106 0.000 1.119 326 M CB -1.333 31.351 32.600 0.139 0.000 1.377 326 M HN 0.426 nan 8.290 nan 0.000 0.415 327 K N 0.805 121.205 120.400 0.000 0.000 2.026 327 K HA -0.071 4.249 4.320 -0.000 0.000 0.208 327 K C 1.966 178.509 176.600 -0.095 0.000 1.048 327 K CA 1.498 57.758 56.287 -0.046 0.000 0.929 327 K CB -1.447 31.041 32.500 -0.021 0.000 0.713 327 K HN 0.447 nan 8.250 nan 0.000 0.439 328 L N -0.081 121.104 121.223 -0.063 0.000 2.056 328 L HA -0.080 4.259 4.340 -0.000 0.000 0.207 328 L C 3.159 179.931 176.870 -0.162 0.000 1.078 328 L CA 1.113 55.901 54.840 -0.087 0.000 0.749 328 L CB -0.516 41.525 42.059 -0.030 0.000 0.901 328 L HN 0.477 nan 8.230 nan 0.000 0.433 329 A N -0.464 122.285 122.820 -0.119 0.000 1.902 329 A HA -0.281 4.038 4.320 -0.000 0.000 0.217 329 A C 2.289 179.623 177.584 -0.416 0.000 1.181 329 A CA 1.862 53.823 52.037 -0.126 0.000 0.623 329 A CB -0.598 18.475 19.000 0.122 0.000 0.818 329 A HN 0.490 nan 8.150 nan 0.000 0.443 330 Q N -0.143 119.264 119.800 -0.655 0.000 2.050 330 Q HA -0.290 4.050 4.340 -0.000 0.000 0.202 330 Q C 2.369 178.085 176.000 -0.474 0.000 0.980 330 Q CA 2.041 57.252 55.803 -0.987 0.000 0.840 330 Q CB -0.266 28.067 28.738 -0.675 0.000 0.898 330 Q HN 0.915 nan 8.270 nan 0.000 0.424 331 Q N -0.699 118.921 119.800 -0.300 0.000 2.167 331 Q HA -0.145 4.194 4.340 -0.000 0.000 0.202 331 Q C 1.429 177.305 176.000 -0.206 0.000 0.970 331 Q CA 1.331 57.016 55.803 -0.197 0.000 0.855 331 Q CB -0.245 28.409 28.738 -0.140 0.000 0.911 331 Q HN 0.358 nan 8.270 nan 0.000 0.438 332 N N 0.828 119.331 118.700 -0.328 0.000 2.216 332 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 332 N C 1.898 177.282 175.510 -0.211 0.000 1.017 332 N CA 1.284 54.043 53.050 -0.486 0.000 0.861 332 N CB -0.182 37.590 38.487 -1.192 0.000 0.986 332 N HN 0.317 nan 8.380 nan 0.000 0.428 333 S N 1.346 116.996 115.700 -0.083 0.000 2.365 333 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 333 S C 1.692 176.338 174.600 0.077 0.000 1.039 333 S CA 1.333 59.616 58.200 0.139 0.000 1.033 333 S CB -0.072 63.193 63.200 0.108 0.000 0.887 333 S HN 0.330 nan 8.310 nan 0.000 0.447 334 E N 0.625 120.816 120.200 -0.016 0.000 2.106 334 E HA -0.034 4.315 4.350 -0.000 0.000 0.192 334 E C 2.428 179.044 176.600 0.028 0.000 0.984 334 E CA 0.952 57.356 56.400 0.007 0.000 0.806 334 E CB -0.331 29.353 29.700 -0.027 0.000 0.750 334 E HN 0.647 nan 8.360 nan 0.000 0.458 335 A N 1.495 124.323 122.820 0.012 0.000 1.972 335 A HA -0.187 4.132 4.320 -0.000 0.000 0.219 335 A C 2.291 179.930 177.584 0.092 0.000 1.169 335 A CA 1.744 53.805 52.037 0.039 0.000 0.635 335 A CB -0.581 18.430 19.000 0.017 0.000 0.810 335 A HN 0.317 nan 8.150 nan 0.000 0.446 336 S N -0.738 115.042 115.700 0.133 0.000 2.515 336 S HA 0.085 4.555 4.470 -0.000 0.000 0.231 336 S C 1.290 175.958 174.600 0.114 0.000 0.987 336 S CA 1.069 59.364 58.200 0.159 0.000 0.936 336 S CB -0.360 62.963 63.200 0.205 0.000 0.766 336 S HN 0.434 nan 8.310 nan 0.000 0.528 337 L N 0.683 121.963 121.223 0.094 0.000 2.728 337 L HA 0.401 4.741 4.340 -0.000 0.000 0.238 337 L C 1.477 178.393 176.870 0.077 0.000 1.143 337 L CA 0.164 55.051 54.840 0.079 0.000 0.937 337 L CB -0.118 41.981 42.059 0.067 0.000 1.225 337 L HN 0.508 nan 8.230 nan 0.000 0.507 338 G N 0.357 109.205 108.800 0.081 0.000 2.221 338 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.265 338 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.265 338 G C 0.382 175.315 174.900 0.055 0.000 1.041 338 G CA 0.553 45.698 45.100 0.075 0.000 0.807 338 G HN 0.359 nan 8.290 nan 0.000 0.502 339 S N -0.796 114.930 115.700 0.045 0.000 2.902 339 S HA 0.329 4.799 4.470 -0.000 0.000 0.250 339 S C 0.221 174.833 174.600 0.019 0.000 1.046 339 S CA -0.377 57.843 58.200 0.033 0.000 1.069 339 S CB 0.748 63.969 63.200 0.036 0.000 0.967 339 S HN 0.807 nan 8.310 nan 0.000 0.530 340 L N 3.135 124.366 121.223 0.013 0.000 2.499 340 L HA 0.264 4.604 4.340 -0.000 0.000 0.273 340 L C -0.014 176.853 176.870 -0.005 0.000 1.195 340 L CA 0.905 55.742 54.840 -0.005 0.000 0.882 340 L CB 0.197 42.250 42.059 -0.011 0.000 1.133 340 L HN 0.086 nan 8.230 nan 0.000 0.483 357 I N 7.059 127.241 120.570 -0.647 0.000 2.312 357 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 357 I C -0.712 175.416 176.117 0.019 0.000 1.008 357 I CA -0.572 60.633 61.300 -0.157 0.000 1.226 357 I CB 0.533 38.503 38.000 -0.050 0.000 1.371 357 I HN 0.498 nan 8.210 nan 0.000 0.468 358 Y N 0.000 120.485 120.300 0.309 0.000 2.660 358 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 358 Y CA 0.000 58.287 58.100 0.312 0.000 1.940 358 Y CB 0.000 38.598 38.460 0.230 0.000 1.050 358 Y HN 0.000 nan 8.280 nan 0.000 0.758