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 1ke5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFXXXXXXXX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.251 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.176 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 E N 1.827 121.974 120.200 -0.087 0.000 2.516 2 E HA -0.018 4.332 4.350 0.000 0.000 0.199 2 E C 0.745 177.259 176.600 -0.144 0.000 1.069 2 E CA 1.339 57.685 56.400 -0.090 0.000 0.876 2 E CB -0.623 29.034 29.700 -0.073 0.000 0.843 2 E HN 0.656 nan 8.360 nan 0.000 0.530 3 N N -0.926 117.634 118.700 -0.233 0.000 2.280 3 N HA 0.128 4.868 4.740 0.000 0.000 0.192 3 N C -1.073 174.010 175.510 -0.712 0.000 1.109 3 N CA -0.202 52.572 53.050 -0.460 0.000 0.855 3 N CB -0.042 38.096 38.487 -0.582 0.000 0.974 3 N HN 0.280 nan 8.380 nan 0.000 0.482 4 F N 0.547 120.426 119.950 -0.119 0.000 2.540 4 F HA 0.409 4.936 4.527 0.000 0.000 0.317 4 F C 0.273 176.003 175.800 -0.116 0.000 1.104 4 F CA -0.943 56.988 58.000 -0.114 0.000 0.913 4 F CB 1.748 40.667 39.000 -0.136 0.000 1.170 4 F HN -0.186 nan 8.300 nan 0.000 0.450 5 Q N 3.974 123.825 119.800 0.085 0.000 2.398 5 Q HA 0.292 4.632 4.340 0.000 0.000 0.251 5 Q C -0.962 175.040 176.000 0.003 0.000 0.999 5 Q CA -0.737 55.073 55.803 0.012 0.000 0.874 5 Q CB 0.824 29.557 28.738 -0.009 0.000 1.215 5 Q HN 0.593 nan 8.270 nan 0.000 0.470 6 K N 2.806 123.180 120.400 -0.044 0.000 2.412 6 K HA 0.028 4.348 4.320 0.000 0.000 0.284 6 K C 0.650 177.240 176.600 -0.017 0.000 1.046 6 K CA -0.290 55.957 56.287 -0.067 0.000 0.999 6 K CB 1.093 33.472 32.500 -0.203 0.000 0.941 6 K HN 0.444 nan 8.250 nan 0.000 0.474 7 V N 2.705 122.621 119.914 0.004 0.000 2.500 7 V HA -0.109 4.011 4.120 0.000 0.000 0.243 7 V C 0.480 176.599 176.094 0.042 0.000 1.039 7 V CA 1.178 63.479 62.300 0.002 0.000 1.053 7 V CB -0.583 31.215 31.823 -0.043 0.000 0.695 7 V HN 0.985 nan 8.190 nan 0.000 0.463 8 E N -0.932 119.325 120.200 0.094 0.000 2.393 8 E HA 0.256 4.606 4.350 0.000 0.000 0.282 8 E C -1.008 175.708 176.600 0.194 0.000 1.096 8 E CA -0.860 55.619 56.400 0.131 0.000 0.866 8 E CB 1.139 30.886 29.700 0.078 0.000 1.232 8 E HN 0.056 nan 8.360 nan 0.000 0.431 9 K N 2.298 122.793 120.400 0.159 0.000 2.349 9 K HA 0.164 4.484 4.320 0.000 0.000 0.288 9 K C 0.382 176.961 176.600 -0.035 0.000 1.058 9 K CA -0.436 55.843 56.287 -0.012 0.000 0.953 9 K CB 0.472 32.934 32.500 -0.063 0.000 0.997 9 K HN 0.496 nan 8.250 nan 0.000 0.477 10 I N 2.744 123.274 120.570 -0.066 0.000 3.030 10 I HA 0.124 4.294 4.170 0.000 0.000 0.270 10 I C 1.079 177.158 176.117 -0.063 0.000 1.211 10 I CA 0.802 62.094 61.300 -0.013 0.000 1.479 10 I CB -0.805 37.222 38.000 0.045 0.000 1.105 10 I HN 0.902 nan 8.210 nan 0.000 0.447 11 G N 0.711 109.432 108.800 -0.132 0.000 2.353 11 G HA2 0.049 4.009 3.960 0.000 0.000 0.308 11 G HA3 0.049 4.009 3.960 0.000 0.000 0.308 11 G C -1.051 173.756 174.900 -0.154 0.000 1.418 11 G CA -0.871 44.156 45.100 -0.121 0.000 0.966 11 G HN 0.087 nan 8.290 nan 0.000 0.638 12 E N -0.816 119.311 120.200 -0.122 0.000 2.283 12 E HA 0.609 4.959 4.350 0.000 0.000 0.267 12 E C 0.539 177.078 176.600 -0.101 0.000 1.045 12 E CA -0.187 56.145 56.400 -0.113 0.000 0.884 12 E CB 1.914 31.560 29.700 -0.091 0.000 1.106 12 E HN 0.797 nan 8.360 nan 0.000 0.408 13 G N -0.391 108.354 108.800 -0.092 0.000 3.042 13 G HA2 0.213 4.173 3.960 0.000 0.000 0.278 13 G HA3 0.213 4.173 3.960 0.000 0.000 0.278 13 G C 0.312 175.128 174.900 -0.139 0.000 1.371 13 G CA -0.409 44.633 45.100 -0.098 0.000 1.009 13 G HN 0.406 nan 8.290 nan 0.000 0.523 14 T N -0.349 114.068 114.554 -0.227 0.000 3.035 14 T HA -0.005 4.345 4.350 0.000 0.000 0.268 14 T C 0.606 174.957 174.700 -0.581 0.000 1.109 14 T CA 1.421 63.255 62.100 -0.444 0.000 1.119 14 T CB -0.227 68.253 68.868 -0.646 0.000 0.900 14 T HN 0.396 nan 8.240 nan 0.000 0.503 15 Y N 0.317 120.587 120.300 -0.049 0.000 2.707 15 Y HA 0.541 5.092 4.550 0.000 0.000 0.249 15 Y C 1.074 176.950 175.900 -0.041 0.000 1.166 15 Y CA -0.700 57.373 58.100 -0.046 0.000 1.184 15 Y CB 0.857 39.287 38.460 -0.050 0.000 1.240 15 Y HN 0.259 nan 8.280 nan 0.000 0.547 16 G N -0.742 108.093 108.800 0.060 0.000 2.368 16 G HA2 0.268 4.228 3.960 0.000 0.000 0.302 16 G HA3 0.268 4.228 3.960 0.000 0.000 0.302 16 G C -1.874 173.021 174.900 -0.008 0.000 1.329 16 G CA -0.961 44.160 45.100 0.036 0.000 0.935 16 G HN -0.122 nan 8.290 nan 0.000 0.590 17 V N -0.482 119.422 119.914 -0.016 0.000 2.743 17 V HA 0.669 4.789 4.120 0.000 0.000 0.301 17 V C 0.369 176.358 176.094 -0.175 0.000 1.057 17 V CA -0.653 61.559 62.300 -0.148 0.000 1.006 17 V CB 1.549 33.237 31.823 -0.224 0.000 1.024 17 V HN 0.781 nan 8.190 nan 0.000 0.473 18 V N 3.891 123.625 119.914 -0.300 0.000 2.448 18 V HA 0.518 4.638 4.120 0.000 0.000 0.295 18 V C -1.123 174.792 176.094 -0.299 0.000 1.025 18 V CA -0.631 61.570 62.300 -0.164 0.000 0.859 18 V CB 1.342 33.123 31.823 -0.071 0.000 0.988 18 V HN 0.747 nan 8.190 nan 0.000 0.431 19 Y N 2.267 122.597 120.300 0.051 0.000 2.485 19 Y HA 0.521 5.071 4.550 0.000 0.000 0.345 19 Y C 0.195 176.105 175.900 0.016 0.000 0.998 19 Y CA -0.981 57.137 58.100 0.030 0.000 1.059 19 Y CB 1.784 40.249 38.460 0.010 0.000 1.234 19 Y HN 0.480 nan 8.280 nan 0.000 0.461 20 K N 1.991 122.478 120.400 0.144 0.000 2.234 20 K HA 0.807 5.127 4.320 0.000 0.000 0.282 20 K C -1.082 175.481 176.600 -0.061 0.000 1.039 20 K CA -0.188 56.056 56.287 -0.073 0.000 0.928 20 K CB 0.512 32.870 32.500 -0.236 0.000 1.039 20 K HN 0.851 nan 8.250 nan 0.000 0.470 21 A N 3.981 126.738 122.820 -0.106 0.000 2.594 21 A HA 0.526 4.847 4.320 0.000 0.000 0.291 21 A C -1.477 176.104 177.584 -0.004 0.000 1.105 21 A CA -0.923 51.094 52.037 -0.034 0.000 0.694 21 A CB 1.498 20.492 19.000 -0.011 0.000 1.291 21 A HN 0.832 nan 8.150 nan 0.000 0.410 22 R N 1.254 121.791 120.500 0.061 0.000 2.445 22 R HA 0.319 4.659 4.340 0.000 0.000 0.308 22 R C -0.971 175.420 176.300 0.152 0.000 0.961 22 R CA -0.624 55.517 56.100 0.068 0.000 0.862 22 R CB 0.944 31.247 30.300 0.006 0.000 1.144 22 R HN 0.773 nan 8.270 nan 0.000 0.447 23 N N 3.937 122.722 118.700 0.142 0.000 2.415 23 N HA 0.008 4.748 4.740 0.000 0.000 0.250 23 N C 0.017 175.459 175.510 -0.112 0.000 1.127 23 N CA 0.220 53.264 53.050 -0.009 0.000 0.945 23 N CB 0.946 39.472 38.487 0.066 0.000 1.196 23 N HN 0.628 nan 8.380 nan 0.000 0.499 24 K N 2.643 122.931 120.400 -0.186 0.000 2.360 24 K HA -0.131 4.189 4.320 0.000 0.000 0.201 24 K C 1.570 178.093 176.600 -0.129 0.000 1.046 24 K CA 1.158 57.363 56.287 -0.137 0.000 0.940 24 K CB -0.117 32.294 32.500 -0.147 0.000 0.748 24 K HN 0.449 nan 8.250 nan 0.000 0.465 25 L N -0.123 121.001 121.223 -0.164 0.000 2.607 25 L HA 0.190 4.530 4.340 0.000 0.000 0.228 25 L C 1.551 178.375 176.870 -0.077 0.000 1.123 25 L CA 0.950 55.718 54.840 -0.121 0.000 0.890 25 L CB -0.265 41.705 42.059 -0.148 0.000 1.103 25 L HN 0.157 nan 8.230 nan 0.000 0.468 26 T N -2.632 111.885 114.554 -0.061 0.000 3.147 26 T HA 0.397 4.748 4.350 0.000 0.000 0.275 26 T C 1.566 176.260 174.700 -0.010 0.000 0.879 26 T CA 0.690 62.775 62.100 -0.025 0.000 0.863 26 T CB 0.492 69.356 68.868 -0.006 0.000 1.236 26 T HN 1.441 nan 8.240 nan 0.000 0.582 27 G N 2.427 111.217 108.800 -0.016 0.000 2.189 27 G HA2 -0.274 3.686 3.960 0.000 0.000 0.267 27 G HA3 -0.274 3.686 3.960 0.000 0.000 0.267 27 G C -0.126 174.782 174.900 0.013 0.000 0.975 27 G CA 0.363 45.460 45.100 -0.005 0.000 0.644 27 G HN 0.580 nan 8.290 nan 0.000 0.537 28 E N -0.264 119.953 120.200 0.029 0.000 2.398 28 E HA 0.424 4.774 4.350 0.000 0.000 0.263 28 E C 0.168 176.794 176.600 0.045 0.000 1.046 28 E CA -0.323 56.105 56.400 0.047 0.000 0.908 28 E CB 1.611 31.352 29.700 0.068 0.000 0.963 28 E HN 0.103 nan 8.360 nan 0.000 0.431 29 V N 3.783 123.710 119.914 0.022 0.000 2.407 29 V HA 0.300 4.420 4.120 0.000 0.000 0.278 29 V C 0.189 176.274 176.094 -0.015 0.000 1.037 29 V CA -0.319 61.946 62.300 -0.058 0.000 0.900 29 V CB 1.021 32.757 31.823 -0.144 0.000 0.983 29 V HN 0.516 nan 8.190 nan 0.000 0.459 30 V N 2.267 122.160 119.914 -0.034 0.000 3.156 30 V HA 1.019 5.139 4.120 0.000 0.000 0.310 30 V C -0.260 175.878 176.094 0.072 0.000 1.234 30 V CA -1.065 61.275 62.300 0.068 0.000 1.065 30 V CB 2.058 33.918 31.823 0.061 0.000 1.088 30 V HN 0.970 nan 8.190 nan 0.000 0.451 31 A N 1.742 124.683 122.820 0.201 0.000 2.256 31 A HA 0.790 5.110 4.320 0.000 0.000 0.317 31 A C -0.888 176.795 177.584 0.165 0.000 1.318 31 A CA -0.421 51.766 52.037 0.249 0.000 0.894 31 A CB 0.643 19.835 19.000 0.320 0.000 1.165 31 A HN 1.297 nan 8.150 nan 0.000 0.525 32 L N 2.474 123.752 121.223 0.091 0.000 2.264 32 L HA 0.496 4.837 4.340 0.000 0.000 0.289 32 L C 0.107 177.095 176.870 0.197 0.000 1.044 32 L CA 0.041 54.897 54.840 0.027 0.000 0.807 32 L CB 0.984 42.972 42.059 -0.119 0.000 1.192 32 L HN 0.613 nan 8.230 nan 0.000 0.425 33 K N 5.382 125.906 120.400 0.206 0.000 2.367 33 K HA 0.277 4.597 4.320 0.000 0.000 0.263 33 K C -0.724 176.006 176.600 0.215 0.000 1.000 33 K CA -0.618 55.806 56.287 0.228 0.000 0.891 33 K CB 0.727 33.406 32.500 0.299 0.000 1.117 33 K HN 0.612 nan 8.250 nan 0.000 0.443 34 K N 6.952 127.501 120.400 0.249 0.000 2.284 34 K HA 0.187 4.507 4.320 0.000 0.000 0.287 34 K C -0.462 176.150 176.600 0.019 0.000 1.081 34 K CA -0.413 55.966 56.287 0.155 0.000 0.910 34 K CB 0.395 33.075 32.500 0.299 0.000 1.088 34 K HN 0.601 nan 8.250 nan 0.000 0.478 35 I N 3.929 124.447 120.570 -0.087 0.000 2.496 35 I HA 0.119 4.289 4.170 0.000 0.000 0.285 35 I C 1.040 177.120 176.117 -0.062 0.000 1.080 35 I CA 0.058 61.326 61.300 -0.053 0.000 1.404 35 I CB 1.064 39.011 38.000 -0.089 0.000 1.403 35 I HN 0.738 nan 8.210 nan 0.000 0.539 45 P HA 0.243 nan 4.420 nan 0.000 0.266 45 P C 0.950 178.227 177.300 -0.038 0.000 1.193 45 P CA 0.174 63.253 63.100 -0.035 0.000 0.770 45 P CB 0.750 32.424 31.700 -0.043 0.000 0.836 46 S N 0.594 116.288 115.700 -0.011 0.000 2.368 46 S HA -0.140 4.330 4.470 0.000 0.000 0.224 46 S C 1.850 176.440 174.600 -0.017 0.000 1.029 46 S CA 1.715 59.914 58.200 -0.002 0.000 0.988 46 S CB -0.832 62.376 63.200 0.012 0.000 0.838 46 S HN 0.796 nan 8.310 nan 0.000 0.462 47 T N 1.312 115.854 114.554 -0.021 0.000 2.788 47 T HA -0.007 4.344 4.350 0.000 0.000 0.268 47 T C 1.929 176.603 174.700 -0.042 0.000 1.044 47 T CA 1.121 63.207 62.100 -0.024 0.000 1.139 47 T CB -0.580 68.276 68.868 -0.020 0.000 0.867 47 T HN 0.343 nan 8.240 nan 0.000 0.454 48 A N 2.036 124.817 122.820 -0.064 0.000 1.902 48 A HA 0.054 4.374 4.320 0.000 0.000 0.217 48 A C 2.422 179.946 177.584 -0.100 0.000 1.181 48 A CA 1.381 53.360 52.037 -0.097 0.000 0.623 48 A CB -0.722 18.202 19.000 -0.126 0.000 0.818 48 A HN 0.474 nan 8.150 nan 0.000 0.443 49 I N -0.142 120.370 120.570 -0.095 0.000 2.208 49 I HA -0.229 3.941 4.170 0.000 0.000 0.245 49 I C 2.577 178.669 176.117 -0.041 0.000 1.097 49 I CA 1.626 62.877 61.300 -0.082 0.000 1.363 49 I CB -1.274 36.697 38.000 -0.048 0.000 1.051 49 I HN 0.382 nan 8.210 nan 0.000 0.413 50 R N 0.292 120.777 120.500 -0.025 0.000 2.090 50 R HA -0.104 4.236 4.340 0.000 0.000 0.228 50 R C 2.104 178.399 176.300 -0.009 0.000 1.110 50 R CA 0.739 56.834 56.100 -0.008 0.000 0.973 50 R CB -0.139 30.160 30.300 -0.001 0.000 0.869 50 R HN 0.340 nan 8.270 nan 0.000 0.440 51 E N 0.768 120.954 120.200 -0.023 0.000 2.110 51 E HA -0.140 4.210 4.350 0.000 0.000 0.193 51 E C 2.008 178.596 176.600 -0.020 0.000 0.988 51 E CA 0.914 57.302 56.400 -0.020 0.000 0.804 51 E CB -0.017 29.659 29.700 -0.040 0.000 0.745 51 E HN 0.249 nan 8.360 nan 0.000 0.458 52 I N 1.009 121.551 120.570 -0.048 0.000 2.353 52 I HA -0.140 4.030 4.170 0.000 0.000 0.248 52 I C 2.186 178.292 176.117 -0.018 0.000 1.119 52 I CA 0.825 62.091 61.300 -0.056 0.000 1.417 52 I CB -1.168 36.774 38.000 -0.096 0.000 1.078 52 I HN -0.061 nan 8.210 nan 0.000 0.421 53 S N 1.129 116.824 115.700 -0.009 0.000 2.400 53 S HA -0.115 4.355 4.470 0.000 0.000 0.232 53 S C 2.094 176.716 174.600 0.036 0.000 1.025 53 S CA 1.103 59.310 58.200 0.011 0.000 0.993 53 S CB -0.286 62.922 63.200 0.013 0.000 0.808 53 S HN 0.391 nan 8.310 nan 0.000 0.478 54 L N 0.902 122.152 121.223 0.045 0.000 2.093 54 L HA -0.030 4.310 4.340 0.000 0.000 0.208 54 L C 2.069 179.004 176.870 0.108 0.000 1.085 54 L CA 0.862 55.743 54.840 0.068 0.000 0.755 54 L CB -0.612 41.487 42.059 0.065 0.000 0.904 54 L HN 0.292 nan 8.230 nan 0.000 0.435 55 L N -0.154 121.152 121.223 0.138 0.000 2.261 55 L HA -0.212 4.128 4.340 0.000 0.000 0.216 55 L C 2.483 179.516 176.870 0.273 0.000 1.114 55 L CA 1.169 56.178 54.840 0.280 0.000 0.777 55 L CB -0.505 41.704 42.059 0.251 0.000 0.910 55 L HN 0.284 nan 8.230 nan 0.000 0.440 56 K N -0.202 120.286 120.400 0.147 0.000 2.217 56 K HA -0.107 4.213 4.320 0.000 0.000 0.202 56 K C 1.645 178.309 176.600 0.107 0.000 1.051 56 K CA 0.730 57.086 56.287 0.116 0.000 0.952 56 K CB 0.096 32.631 32.500 0.057 0.000 0.736 56 K HN 0.257 nan 8.250 nan 0.000 0.453 57 E N 0.556 120.814 120.200 0.097 0.000 2.481 57 E HA -0.054 4.296 4.350 0.000 0.000 0.195 57 E C 0.167 176.815 176.600 0.079 0.000 1.047 57 E CA 0.174 56.622 56.400 0.080 0.000 0.867 57 E CB -0.018 29.726 29.700 0.073 0.000 0.858 57 E HN 0.066 nan 8.360 nan 0.000 0.513 58 L N 3.243 124.520 121.223 0.090 0.000 2.404 58 L HA 0.104 4.445 4.340 0.000 0.000 0.277 58 L C -0.635 176.265 176.870 0.049 0.000 1.184 58 L CA 0.030 54.914 54.840 0.072 0.000 1.013 58 L CB -0.350 41.719 42.059 0.017 0.000 1.318 58 L HN -0.174 nan 8.230 nan 0.000 0.435 59 N N 3.481 122.212 118.700 0.051 0.000 2.408 59 N HA 0.394 5.135 4.740 0.000 0.000 0.280 59 N C -1.149 174.154 175.510 -0.345 0.000 1.002 59 N CA -0.509 52.488 53.050 -0.088 0.000 0.907 59 N CB 1.616 40.081 38.487 -0.036 0.000 1.161 59 N HN 0.568 nan 8.380 nan 0.000 0.488 60 H N 0.872 119.639 119.070 -0.506 0.000 3.094 60 H HA 0.213 4.769 4.556 0.000 0.000 0.346 60 H C -2.125 172.980 175.328 -0.372 0.000 1.238 60 H CA -0.935 54.711 56.048 -0.670 0.000 1.209 60 H CB 2.063 31.126 29.762 -1.165 0.000 1.911 60 H HN 0.230 nan 8.280 nan 0.000 0.540 61 P HA -0.072 nan 4.420 nan 0.000 0.225 61 P C -0.326 176.894 177.300 -0.133 0.000 1.148 61 P CA 1.082 63.978 63.100 -0.339 0.000 0.779 61 P CB 0.286 31.759 31.700 -0.379 0.000 0.780 62 N N -0.559 118.196 118.700 0.093 0.000 2.275 62 N HA 0.270 5.010 4.740 0.000 0.000 0.236 62 N C -0.121 175.379 175.510 -0.016 0.000 1.154 62 N CA -0.134 52.951 53.050 0.059 0.000 0.866 62 N CB 0.303 38.831 38.487 0.069 0.000 1.093 62 N HN 0.157 nan 8.380 nan 0.000 0.515 63 I N 0.765 121.309 120.570 -0.044 0.000 2.466 63 I HA 0.248 4.418 4.170 0.000 0.000 0.289 63 I C -0.310 175.794 176.117 -0.022 0.000 1.026 63 I CA -1.165 60.064 61.300 -0.118 0.000 1.078 63 I CB 2.347 40.152 38.000 -0.325 0.000 1.249 63 I HN -0.234 nan 8.210 nan 0.000 0.429 64 V N 6.303 126.270 119.914 0.088 0.000 2.458 64 V HA -0.032 4.089 4.120 0.000 0.000 0.287 64 V C 0.692 176.994 176.094 0.347 0.000 1.009 64 V CA 0.013 62.407 62.300 0.157 0.000 1.091 64 V CB 0.320 32.193 31.823 0.083 0.000 0.960 64 V HN 0.657 nan 8.190 nan 0.000 0.476 65 K N 4.535 125.089 120.400 0.257 0.000 2.412 65 K HA 0.195 4.515 4.320 0.000 0.000 0.281 65 K C -0.438 176.406 176.600 0.407 0.000 1.027 65 K CA -0.678 55.782 56.287 0.287 0.000 0.989 65 K CB 0.571 33.158 32.500 0.147 0.000 0.935 65 K HN 0.517 nan 8.250 nan 0.000 0.475 66 L N 7.011 128.464 121.223 0.382 0.000 2.295 66 L HA 0.149 4.489 4.340 0.000 0.000 0.288 66 L C 0.381 177.249 176.870 -0.003 0.000 1.079 66 L CA 0.294 55.180 54.840 0.077 0.000 0.830 66 L CB 0.482 42.558 42.059 0.028 0.000 1.200 66 L HN 0.830 nan 8.230 nan 0.000 0.438 67 L N 2.877 124.067 121.223 -0.055 0.000 2.049 67 L HA 0.166 4.506 4.340 0.000 0.000 0.203 67 L C 0.334 177.185 176.870 -0.032 0.000 1.074 67 L CA 0.797 55.631 54.840 -0.010 0.000 0.749 67 L CB -0.134 41.938 42.059 0.022 0.000 0.907 67 L HN 0.616 nan 8.230 nan 0.000 0.439 68 D N -1.748 118.599 120.400 -0.089 0.000 2.609 68 D HA 0.382 5.022 4.640 0.000 0.000 0.239 68 D C -1.369 174.870 176.300 -0.102 0.000 1.229 68 D CA -0.232 53.737 54.000 -0.052 0.000 0.808 68 D CB 3.701 44.514 40.800 0.022 0.000 1.448 68 D HN -0.359 nan 8.370 nan 0.000 0.433 69 V N 2.226 122.112 119.914 -0.046 0.000 2.378 69 V HA 0.385 4.506 4.120 0.000 0.000 0.288 69 V C -0.361 175.760 176.094 0.045 0.000 1.016 69 V CA -0.747 61.530 62.300 -0.038 0.000 0.840 69 V CB 1.570 33.366 31.823 -0.044 0.000 0.994 69 V HN 0.402 nan 8.190 nan 0.000 0.431 70 I N 4.333 124.962 120.570 0.098 0.000 2.354 70 I HA 0.421 4.591 4.170 0.000 0.000 0.286 70 I C -0.372 175.899 176.117 0.257 0.000 1.007 70 I CA -0.025 61.383 61.300 0.180 0.000 1.167 70 I CB 0.877 39.006 38.000 0.215 0.000 1.320 70 I HN 0.763 nan 8.210 nan 0.000 0.458 71 H N 6.215 125.338 119.070 0.087 0.000 2.683 71 H HA 0.518 5.074 4.556 0.000 0.000 0.270 71 H C -1.104 174.269 175.328 0.074 0.000 1.201 71 H CA -0.419 55.666 56.048 0.060 0.000 1.277 71 H CB 0.535 30.309 29.762 0.020 0.000 1.400 71 H HN 0.629 nan 8.280 nan 0.000 0.504 72 T N 3.585 118.269 114.554 0.217 0.000 2.893 72 T HA 0.079 4.430 4.350 0.000 0.000 0.291 72 T C -0.077 174.683 174.700 0.100 0.000 1.028 72 T CA -0.851 61.307 62.100 0.096 0.000 0.995 72 T CB 1.617 70.565 68.868 0.134 0.000 1.051 72 T HN 0.740 nan 8.240 nan 0.000 0.470 73 E N 2.429 122.643 120.200 0.023 0.000 2.328 73 E HA -0.270 4.081 4.350 0.000 0.000 0.233 73 E C -0.184 176.444 176.600 0.048 0.000 1.219 73 E CA 0.116 56.534 56.400 0.031 0.000 0.717 73 E CB -1.104 28.633 29.700 0.061 0.000 1.210 73 E HN 0.685 nan 8.360 nan 0.000 0.381 74 N N -0.799 117.923 118.700 0.035 0.000 2.725 74 N HA -0.195 4.546 4.740 0.000 0.000 0.249 74 N C -0.461 175.134 175.510 0.142 0.000 1.103 74 N CA 1.696 54.825 53.050 0.131 0.000 0.707 74 N CB -0.565 37.965 38.487 0.071 0.000 1.043 74 N HN 0.435 nan 8.380 nan 0.000 0.553 75 K N -0.034 120.458 120.400 0.154 0.000 2.385 75 K HA 0.601 4.922 4.320 0.000 0.000 0.248 75 K C -0.775 175.783 176.600 -0.070 0.000 0.955 75 K CA -0.783 55.487 56.287 -0.029 0.000 0.816 75 K CB 2.070 34.508 32.500 -0.104 0.000 1.250 75 K HN -0.039 nan 8.250 nan 0.000 0.434 76 L N 2.665 123.703 121.223 -0.307 0.000 2.356 76 L HA 0.473 4.813 4.340 0.000 0.000 0.277 76 L C -1.859 174.767 176.870 -0.407 0.000 0.996 76 L CA -0.333 54.344 54.840 -0.271 0.000 0.822 76 L CB 0.900 42.809 42.059 -0.249 0.000 1.256 76 L HN 0.496 nan 8.230 nan 0.000 0.413 77 Y N 5.046 125.337 120.300 -0.014 0.000 2.391 77 Y HA 0.623 5.174 4.550 0.000 0.000 0.341 77 Y C -0.635 175.206 175.900 -0.098 0.000 0.965 77 Y CA -0.755 57.324 58.100 -0.034 0.000 1.067 77 Y CB 1.790 40.232 38.460 -0.029 0.000 1.199 77 Y HN 0.349 nan 8.280 nan 0.000 0.450 78 L N 4.137 125.367 121.223 0.011 0.000 2.322 78 L HA 0.669 5.009 4.340 0.000 0.000 0.281 78 L C -0.901 175.788 176.870 -0.301 0.000 1.014 78 L CA -1.190 53.514 54.840 -0.228 0.000 0.815 78 L CB 1.591 43.465 42.059 -0.309 0.000 1.247 78 L HN 0.342 nan 8.230 nan 0.000 0.421 79 V N 3.525 123.194 119.914 -0.409 0.000 2.328 79 V HA 0.426 4.546 4.120 0.000 0.000 0.278 79 V C -0.306 175.587 176.094 -0.335 0.000 1.021 79 V CA -0.323 61.800 62.300 -0.296 0.000 0.838 79 V CB 0.845 32.549 31.823 -0.198 0.000 0.999 79 V HN 0.407 nan 8.190 nan 0.000 0.447 80 F N 1.998 121.951 119.950 0.005 0.000 2.541 80 F HA 0.521 5.048 4.527 0.000 0.000 0.331 80 F C 0.839 176.682 175.800 0.073 0.000 1.057 80 F CA -1.023 57.004 58.000 0.045 0.000 0.975 80 F CB 1.233 40.257 39.000 0.041 0.000 1.246 80 F HN 0.595 nan 8.300 nan 0.000 0.484 81 E N 0.678 121.062 120.200 0.307 0.000 2.390 81 E HA 0.190 4.540 4.350 0.000 0.000 0.261 81 E C -1.483 175.250 176.600 0.222 0.000 1.076 81 E CA -0.378 56.150 56.400 0.213 0.000 0.905 81 E CB 1.038 30.829 29.700 0.152 0.000 0.984 81 E HN 0.481 nan 8.360 nan 0.000 0.427 82 F N 2.384 122.351 119.950 0.029 0.000 2.443 82 F HA 0.474 5.001 4.527 0.000 0.000 0.335 82 F C -1.527 174.226 175.800 -0.079 0.000 1.104 82 F CA -0.966 57.011 58.000 -0.040 0.000 1.013 82 F CB 0.966 39.918 39.000 -0.079 0.000 1.136 82 F HN 0.385 nan 8.300 nan 0.000 0.470 83 L N 5.568 126.251 121.223 -0.900 0.000 2.381 83 L HA 0.347 4.687 4.340 0.000 0.000 0.268 83 L C 0.278 176.494 176.870 -1.089 0.000 0.997 83 L CA -0.475 53.974 54.840 -0.653 0.000 0.818 83 L CB 1.928 43.789 42.059 -0.331 0.000 1.310 83 L HN 0.640 nan 8.230 nan 0.000 0.416 84 H N -0.448 118.321 119.070 -0.502 0.000 2.524 84 H HA 0.135 4.692 4.556 0.000 0.000 0.282 84 H C 0.005 175.215 175.328 -0.196 0.000 1.016 84 H CA 0.670 56.544 56.048 -0.291 0.000 1.270 84 H CB 0.257 30.005 29.762 -0.024 0.000 1.394 84 H HN 0.459 nan 8.280 nan 0.000 0.568 85 Q N 0.759 120.488 119.800 -0.119 0.000 2.377 85 Q HA 0.195 4.535 4.340 0.000 0.000 0.279 85 Q C -1.621 174.306 176.000 -0.121 0.000 1.049 85 Q CA -1.068 54.689 55.803 -0.077 0.000 0.825 85 Q CB 1.985 30.715 28.738 -0.012 0.000 1.401 85 Q HN 0.277 nan 8.270 nan 0.000 0.404 86 D N 1.427 121.778 120.400 -0.082 0.000 2.326 86 D HA 0.126 4.766 4.640 0.000 0.000 0.251 86 D C 0.645 176.924 176.300 -0.036 0.000 1.023 86 D CA -0.686 53.257 54.000 -0.095 0.000 0.966 86 D CB 0.929 41.675 40.800 -0.089 0.000 1.156 86 D HN 0.477 nan 8.370 nan 0.000 0.494 87 L N 0.489 121.677 121.223 -0.059 0.000 2.079 87 L HA -0.126 4.214 4.340 0.000 0.000 0.210 87 L C 2.041 178.978 176.870 0.112 0.000 1.081 87 L CA 1.930 56.788 54.840 0.030 0.000 0.752 87 L CB -0.912 41.126 42.059 -0.037 0.000 0.896 87 L HN 0.599 nan 8.230 nan 0.000 0.433 88 K N 0.353 120.780 120.400 0.046 0.000 2.009 88 K HA -0.263 4.057 4.320 0.000 0.000 0.210 88 K C 2.264 178.908 176.600 0.074 0.000 1.049 88 K CA 2.178 58.498 56.287 0.056 0.000 0.929 88 K CB -0.443 32.069 32.500 0.019 0.000 0.714 88 K HN 0.311 nan 8.250 nan 0.000 0.440 89 K N -0.885 119.557 120.400 0.071 0.000 2.097 89 K HA -0.159 4.161 4.320 0.000 0.000 0.206 89 K C 2.128 178.804 176.600 0.127 0.000 1.049 89 K CA 1.536 57.870 56.287 0.078 0.000 0.933 89 K CB -0.330 32.210 32.500 0.067 0.000 0.717 89 K HN 0.268 nan 8.250 nan 0.000 0.442 90 F N 1.010 120.967 119.950 0.011 0.000 2.146 90 F HA -0.157 4.371 4.527 0.001 0.000 0.298 90 F C 2.030 177.861 175.800 0.050 0.000 1.096 90 F CA 1.296 59.316 58.000 0.033 0.000 1.275 90 F CB 0.038 39.068 39.000 0.051 0.000 1.008 90 F HN -0.014 nan 8.300 nan 0.000 0.480 91 M N -0.025 119.585 119.600 0.017 0.000 2.117 91 M HA -0.211 4.269 4.480 0.000 0.000 0.262 91 M C 1.628 177.876 176.300 -0.087 0.000 1.065 91 M CA 1.612 56.870 55.300 -0.069 0.000 1.114 91 M CB -0.616 32.014 32.600 0.050 0.000 1.361 91 M HN 0.060 nan 8.290 nan 0.000 0.408 92 D N 0.884 121.267 120.400 -0.028 0.000 2.117 92 D HA -0.104 4.536 4.640 0.000 0.000 0.197 92 D C 1.937 178.205 176.300 -0.055 0.000 0.987 92 D CA 1.660 55.648 54.000 -0.021 0.000 0.829 92 D CB -0.230 40.576 40.800 0.010 0.000 0.961 92 D HN 0.337 nan 8.370 nan 0.000 0.460 93 A N 0.014 122.786 122.820 -0.080 0.000 2.121 93 A HA -0.052 4.268 4.320 0.000 0.000 0.218 93 A C 1.969 179.463 177.584 -0.150 0.000 1.154 93 A CA 1.151 53.135 52.037 -0.089 0.000 0.679 93 A CB -0.002 18.963 19.000 -0.058 0.000 0.795 93 A HN 0.134 nan 8.150 nan 0.000 0.458 94 S N -0.851 114.704 115.700 -0.241 0.000 2.593 94 S HA 0.422 4.892 4.470 0.000 0.000 0.236 94 S C 1.733 176.253 174.600 -0.133 0.000 0.991 94 S CA 0.265 58.322 58.200 -0.239 0.000 0.963 94 S CB 0.387 63.327 63.200 -0.433 0.000 0.865 94 S HN 0.709 nan 8.310 nan 0.000 0.488 95 A N 2.243 125.007 122.820 -0.092 0.000 1.927 95 A HA -0.117 4.203 4.320 0.000 0.000 0.220 95 A C 1.913 179.472 177.584 -0.042 0.000 1.185 95 A CA 1.421 53.426 52.037 -0.053 0.000 0.639 95 A CB -0.715 18.265 19.000 -0.032 0.000 0.820 95 A HN 0.518 nan 8.150 nan 0.000 0.451 96 L N -1.771 119.429 121.223 -0.039 0.000 2.109 96 L HA -0.083 4.257 4.340 0.000 0.000 0.207 96 L C 2.750 179.603 176.870 -0.029 0.000 1.086 96 L CA 1.799 56.622 54.840 -0.029 0.000 0.760 96 L CB -0.576 41.470 42.059 -0.022 0.000 0.910 96 L HN 0.537 nan 8.230 nan 0.000 0.437 97 T N -1.505 113.027 114.554 -0.037 0.000 3.023 97 T HA 0.339 4.689 4.350 0.000 0.000 0.249 97 T C 0.778 175.458 174.700 -0.034 0.000 1.050 97 T CA 0.626 62.707 62.100 -0.032 0.000 1.088 97 T CB 0.108 68.959 68.868 -0.029 0.000 0.946 97 T HN 0.537 nan 8.240 nan 0.000 0.480 98 G N 0.974 109.743 108.800 -0.051 0.000 2.730 98 G HA2 -0.108 3.852 3.960 0.000 0.000 0.686 98 G HA3 -0.108 3.852 3.960 0.000 0.000 0.686 98 G C -0.671 174.203 174.900 -0.044 0.000 1.343 98 G CA -0.487 44.588 45.100 -0.042 0.000 0.826 98 G HN 0.554 nan 8.290 nan 0.000 0.582 99 I N 2.984 123.545 120.570 -0.016 0.000 2.371 99 I HA 0.263 4.433 4.170 0.000 0.000 0.290 99 I C -1.216 174.928 176.117 0.045 0.000 1.028 99 I CA -1.697 59.620 61.300 0.027 0.000 1.345 99 I CB 1.297 39.370 38.000 0.122 0.000 1.407 99 I HN 0.363 nan 8.210 nan 0.000 0.501 100 P HA -0.056 nan 4.420 nan 0.000 0.265 100 P C 0.644 177.959 177.300 0.026 0.000 1.193 100 P CA -0.322 62.791 63.100 0.022 0.000 0.765 100 P CB 1.141 32.848 31.700 0.011 0.000 0.823 101 L N 5.799 127.041 121.223 0.031 0.000 2.089 101 L HA -0.133 4.207 4.340 0.000 0.000 0.213 101 L C -0.895 175.976 176.870 0.001 0.000 1.079 101 L CA 2.529 57.398 54.840 0.049 0.000 0.758 101 L CB -2.216 39.871 42.059 0.046 0.000 0.891 101 L HN 0.340 nan 8.230 nan 0.000 0.433 102 P HA -0.151 nan 4.420 nan 0.000 0.218 102 P C 1.847 179.087 177.300 -0.100 0.000 1.149 102 P CA 1.051 64.103 63.100 -0.080 0.000 0.817 102 P CB -0.011 31.644 31.700 -0.075 0.000 0.785 103 L N -1.096 120.059 121.223 -0.113 0.000 2.095 103 L HA -0.006 4.334 4.340 0.000 0.000 0.204 103 L C 2.133 178.849 176.870 -0.257 0.000 1.080 103 L CA 1.442 56.124 54.840 -0.263 0.000 0.759 103 L CB -1.011 40.899 42.059 -0.249 0.000 0.914 103 L HN -0.141 nan 8.230 nan 0.000 0.439 104 I N -0.390 120.161 120.570 -0.032 0.000 2.163 104 I HA -0.355 3.815 4.170 0.000 0.000 0.243 104 I C 2.533 178.743 176.117 0.154 0.000 1.085 104 I CA 1.605 62.982 61.300 0.128 0.000 1.347 104 I CB -0.314 37.820 38.000 0.222 0.000 1.044 104 I HN 0.300 nan 8.210 nan 0.000 0.408 105 K N 0.395 120.859 120.400 0.107 0.000 2.057 105 K HA -0.220 4.100 4.320 0.000 0.000 0.207 105 K C 2.364 179.085 176.600 0.201 0.000 1.049 105 K CA 1.813 58.180 56.287 0.134 0.000 0.931 105 K CB -0.116 32.300 32.500 -0.139 0.000 0.714 105 K HN 0.144 nan 8.250 nan 0.000 0.440 106 S N -0.513 115.219 115.700 0.053 0.000 2.356 106 S HA -0.166 4.304 4.470 0.000 0.000 0.223 106 S C 1.919 176.653 174.600 0.223 0.000 1.032 106 S CA 1.080 59.321 58.200 0.068 0.000 1.005 106 S CB -0.390 62.766 63.200 -0.072 0.000 0.867 106 S HN 0.381 nan 8.310 nan 0.000 0.449 107 Y N 1.112 121.461 120.300 0.081 0.000 2.145 107 Y HA 0.002 4.553 4.550 0.000 0.000 0.286 107 Y C 2.330 178.255 175.900 0.040 0.000 1.145 107 Y CA 0.565 58.691 58.100 0.044 0.000 1.148 107 Y CB -1.290 37.193 38.460 0.039 0.000 0.981 107 Y HN 0.288 nan 8.280 nan 0.000 0.507 108 L N -0.773 120.600 121.223 0.250 0.000 2.017 108 L HA -0.222 4.118 4.340 0.000 0.000 0.208 108 L C 2.309 179.228 176.870 0.082 0.000 1.073 108 L CA 1.531 56.454 54.840 0.138 0.000 0.745 108 L CB -1.183 40.937 42.059 0.102 0.000 0.894 108 L HN 0.182 nan 8.230 nan 0.000 0.432 109 F N -0.151 119.746 119.950 -0.087 0.000 2.126 109 F HA -0.289 4.239 4.527 0.000 0.000 0.299 109 F C 2.482 178.126 175.800 -0.260 0.000 1.096 109 F CA 1.887 59.598 58.000 -0.481 0.000 1.255 109 F CB -0.084 38.649 39.000 -0.445 0.000 0.997 109 F HN 0.206 nan 8.300 nan 0.000 0.479 110 Q N 0.198 119.989 119.800 -0.015 0.000 2.079 110 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 110 Q C 2.300 178.215 176.000 -0.142 0.000 0.974 110 Q CA 1.811 57.572 55.803 -0.070 0.000 0.840 110 Q CB -0.284 28.486 28.738 0.054 0.000 0.898 110 Q HN 0.482 nan 8.270 nan 0.000 0.430 111 L N 0.282 121.437 121.223 -0.114 0.000 2.083 111 L HA -0.205 4.135 4.340 0.000 0.000 0.209 111 L C 2.250 179.003 176.870 -0.195 0.000 1.083 111 L CA 0.915 55.671 54.840 -0.140 0.000 0.752 111 L CB -0.367 41.629 42.059 -0.105 0.000 0.899 111 L HN 0.244 nan 8.230 nan 0.000 0.433 112 L N -0.879 120.203 121.223 -0.234 0.000 2.093 112 L HA -0.211 4.129 4.340 0.000 0.000 0.208 112 L C 2.707 179.390 176.870 -0.312 0.000 1.085 112 L CA 1.144 55.828 54.840 -0.260 0.000 0.755 112 L CB -0.429 41.455 42.059 -0.292 0.000 0.904 112 L HN 0.335 nan 8.230 nan 0.000 0.435 113 Q N -0.378 119.192 119.800 -0.383 0.000 2.084 113 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 113 Q C 2.333 178.126 176.000 -0.344 0.000 0.978 113 Q CA 1.451 57.063 55.803 -0.319 0.000 0.844 113 Q CB -0.419 28.166 28.738 -0.255 0.000 0.898 113 Q HN 0.609 nan 8.270 nan 0.000 0.426 114 G N 1.113 109.706 108.800 -0.344 0.000 2.421 114 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 114 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 114 G C 1.423 176.114 174.900 -0.348 0.000 1.171 114 G CA 0.566 45.397 45.100 -0.449 0.000 0.775 114 G HN 0.159 nan 8.290 nan 0.000 0.543 115 L N 0.683 121.714 121.223 -0.321 0.000 2.046 115 L HA -0.063 4.277 4.340 0.000 0.000 0.208 115 L C 3.456 180.034 176.870 -0.487 0.000 1.077 115 L CA 0.997 55.553 54.840 -0.473 0.000 0.747 115 L CB -0.463 41.330 42.059 -0.444 0.000 0.896 115 L HN 0.314 nan 8.230 nan 0.000 0.432 116 A N -0.012 122.649 122.820 -0.266 0.000 1.892 116 A HA -0.303 4.017 4.320 0.000 0.000 0.218 116 A C 2.195 179.751 177.584 -0.048 0.000 1.188 116 A CA 1.901 53.870 52.037 -0.114 0.000 0.631 116 A CB -0.941 18.007 19.000 -0.086 0.000 0.822 116 A HN 0.432 nan 8.150 nan 0.000 0.447 117 F N 0.262 120.065 119.950 -0.244 0.000 2.102 117 F HA -0.246 4.281 4.527 0.000 0.000 0.298 117 F C 2.516 178.291 175.800 -0.040 0.000 1.105 117 F CA 1.944 59.846 58.000 -0.164 0.000 1.239 117 F CB -0.573 38.166 39.000 -0.436 0.000 0.991 117 F HN 0.301 nan 8.300 nan 0.000 0.474 118 C N 0.269 119.522 119.300 -0.078 0.000 2.432 118 C HA -0.198 4.262 4.460 0.000 0.000 0.277 118 C C 2.706 177.740 174.990 0.073 0.000 1.249 118 C CA 1.231 60.207 59.018 -0.070 0.000 1.725 118 C CB -1.579 26.149 27.740 -0.020 0.000 2.028 118 C HN 0.540 nan 8.230 nan 0.000 0.477 119 H N 1.266 120.330 119.070 -0.010 0.000 2.387 119 H HA -0.090 4.467 4.556 0.000 0.000 0.299 119 H C 2.544 177.854 175.328 -0.030 0.000 1.090 119 H CA 1.975 58.027 56.048 0.005 0.000 1.332 119 H CB -0.889 28.884 29.762 0.018 0.000 1.386 119 H HN 0.622 nan 8.280 nan 0.000 0.516 120 S N 0.147 115.878 115.700 0.052 0.000 2.419 120 S HA -0.165 4.305 4.470 0.000 0.000 0.233 120 S C 1.401 175.885 174.600 -0.192 0.000 1.016 120 S CA 1.209 59.363 58.200 -0.076 0.000 0.974 120 S CB -0.364 62.758 63.200 -0.130 0.000 0.786 120 S HN 0.507 nan 8.310 nan 0.000 0.492 121 H N 0.949 119.902 119.070 -0.194 0.000 2.526 121 H HA 0.459 5.015 4.556 0.000 0.000 0.274 121 H C 0.388 175.678 175.328 -0.064 0.000 0.999 121 H CA 0.023 55.969 56.048 -0.169 0.000 1.157 121 H CB 0.054 29.651 29.762 -0.273 0.000 1.407 121 H HN 0.322 nan 8.280 nan 0.000 0.568 122 R N -0.895 119.640 120.500 0.058 0.000 3.651 122 R HA -0.117 4.224 4.340 0.000 0.000 0.292 122 R C -1.116 175.243 176.300 0.098 0.000 1.161 122 R CA 0.449 56.584 56.100 0.059 0.000 0.787 122 R CB -2.253 28.062 30.300 0.025 0.000 1.249 122 R HN 0.036 nan 8.270 nan 0.000 0.476 123 V N 2.141 122.145 119.914 0.150 0.000 2.328 123 V HA 0.353 4.473 4.120 0.000 0.000 0.278 123 V C 0.712 176.962 176.094 0.260 0.000 1.021 123 V CA -0.556 61.852 62.300 0.180 0.000 0.838 123 V CB 1.350 33.279 31.823 0.177 0.000 0.999 123 V HN 0.146 nan 8.190 nan 0.000 0.447 124 L N 3.200 124.558 121.223 0.224 0.000 2.399 124 L HA 0.474 4.814 4.340 0.000 0.000 0.265 124 L C 1.146 178.192 176.870 0.294 0.000 1.089 124 L CA -0.527 54.482 54.840 0.281 0.000 0.802 124 L CB 1.013 43.209 42.059 0.227 0.000 1.180 124 L HN 0.662 nan 8.230 nan 0.000 0.454 125 H N 0.964 120.185 119.070 0.252 0.000 2.284 125 H HA 0.125 4.681 4.556 0.000 0.000 0.314 125 H C 0.577 176.007 175.328 0.170 0.000 1.058 125 H CA 1.130 57.298 56.048 0.200 0.000 1.394 125 H CB 0.391 30.255 29.762 0.170 0.000 1.431 125 H HN 0.550 nan 8.280 nan 0.000 0.537 126 R N -1.164 119.547 120.500 0.351 0.000 3.728 126 R HA -0.168 4.172 4.340 0.000 0.000 0.478 126 R C -0.796 175.611 176.300 0.179 0.000 0.932 126 R CA 1.013 57.222 56.100 0.182 0.000 1.317 126 R CB -1.799 28.591 30.300 0.150 0.000 1.987 126 R HN 0.460 nan 8.270 nan 0.000 0.509 127 D N 0.191 120.834 120.400 0.405 0.000 3.216 127 D HA 0.231 4.871 4.640 0.000 0.000 0.348 127 D C -0.655 175.827 176.300 0.303 0.000 1.407 127 D CA -0.210 53.973 54.000 0.304 0.000 0.744 127 D CB 0.401 41.309 40.800 0.179 0.000 1.264 127 D HN 0.106 nan 8.370 nan 0.000 0.543 128 L N 1.732 123.022 121.223 0.113 0.000 2.397 128 L HA 0.403 4.744 4.340 0.000 0.000 0.271 128 L C 0.295 177.032 176.870 -0.223 0.000 1.148 128 L CA 0.365 55.074 54.840 -0.218 0.000 0.825 128 L CB 0.636 42.564 42.059 -0.219 0.000 1.117 128 L HN 0.208 nan 8.230 nan 0.000 0.456 129 K N 1.699 121.885 120.400 -0.356 0.000 2.685 129 K HA 0.308 4.628 4.320 0.000 0.000 0.290 129 K C -2.834 173.520 176.600 -0.410 0.000 1.018 129 K CA -1.345 54.568 56.287 -0.623 0.000 0.860 129 K CB 0.941 33.178 32.500 -0.437 0.000 1.498 129 K HN -0.042 nan 8.250 nan 0.000 0.390 130 P HA -0.205 nan 4.420 nan 0.000 0.216 130 P C 0.722 177.939 177.300 -0.138 0.000 1.150 130 P CA 1.508 64.496 63.100 -0.186 0.000 0.843 130 P CB 0.143 31.794 31.700 -0.081 0.000 0.787 131 Q N -1.191 118.530 119.800 -0.133 0.000 2.291 131 Q HA -0.081 4.259 4.340 0.000 0.000 0.205 131 Q C 1.331 177.261 176.000 -0.116 0.000 0.970 131 Q CA 1.189 56.929 55.803 -0.106 0.000 0.876 131 Q CB -0.818 27.862 28.738 -0.096 0.000 0.935 131 Q HN 0.465 nan 8.270 nan 0.000 0.455 132 N N -0.692 117.930 118.700 -0.130 0.000 2.336 132 N HA 0.135 4.875 4.740 0.000 0.000 0.189 132 N C -0.745 174.682 175.510 -0.138 0.000 1.113 132 N CA -0.131 52.852 53.050 -0.112 0.000 0.858 132 N CB 0.484 38.931 38.487 -0.068 0.000 0.970 132 N HN 0.111 nan 8.380 nan 0.000 0.471 133 L N 2.135 123.260 121.223 -0.163 0.000 2.280 133 L HA 0.458 4.798 4.340 0.000 0.000 0.287 133 L C -0.665 176.086 176.870 -0.198 0.000 1.023 133 L CA -0.480 54.249 54.840 -0.186 0.000 0.819 133 L CB 1.271 43.209 42.059 -0.201 0.000 1.212 133 L HN -0.079 nan 8.230 nan 0.000 0.420 134 L N 5.213 126.312 121.223 -0.207 0.000 2.331 134 L HA 0.672 5.012 4.340 0.000 0.000 0.275 134 L C -0.121 176.594 176.870 -0.260 0.000 1.022 134 L CA -0.734 53.973 54.840 -0.221 0.000 0.812 134 L CB 1.996 43.927 42.059 -0.212 0.000 1.257 134 L HN 0.572 nan 8.230 nan 0.000 0.435 135 I N -0.365 120.049 120.570 -0.261 0.000 2.892 135 I HA 0.686 4.856 4.170 0.000 0.000 0.306 135 I C -1.138 174.876 176.117 -0.172 0.000 1.078 135 I CA -0.707 60.428 61.300 -0.276 0.000 1.032 135 I CB 2.321 40.079 38.000 -0.404 0.000 1.229 135 I HN 0.651 nan 8.210 nan 0.000 0.435 136 N N 0.020 118.647 118.700 -0.122 0.000 2.761 136 N HA 0.346 5.086 4.740 0.000 0.000 0.283 136 N C 0.420 175.896 175.510 -0.057 0.000 1.377 136 N CA -0.180 52.833 53.050 -0.062 0.000 0.791 136 N CB 0.729 39.201 38.487 -0.026 0.000 1.540 136 N HN 0.725 nan 8.380 nan 0.000 0.539 137 T N -3.465 111.063 114.554 -0.043 0.000 3.051 137 T HA -0.019 4.331 4.350 0.000 0.000 0.269 137 T C 0.588 175.277 174.700 -0.018 0.000 1.127 137 T CA 0.832 62.909 62.100 -0.038 0.000 1.107 137 T CB -0.285 68.558 68.868 -0.042 0.000 0.898 137 T HN 0.479 nan 8.240 nan 0.000 0.517 138 E N 1.183 121.376 120.200 -0.012 0.000 2.435 138 E HA 0.181 4.531 4.350 0.000 0.000 0.195 138 E C 1.807 178.411 176.600 0.007 0.000 1.029 138 E CA 0.696 57.094 56.400 -0.003 0.000 0.865 138 E CB -0.273 29.424 29.700 -0.004 0.000 0.833 138 E HN 0.751 nan 8.360 nan 0.000 0.510 139 G N 0.804 109.616 108.800 0.021 0.000 2.159 139 G HA2 -0.225 3.735 3.960 0.000 0.000 0.227 139 G HA3 -0.225 3.735 3.960 0.000 0.000 0.227 139 G C 0.434 175.419 174.900 0.142 0.000 0.986 139 G CA 0.147 45.286 45.100 0.065 0.000 0.651 139 G HN 0.537 nan 8.290 nan 0.000 0.523 140 A N -0.430 122.430 122.820 0.067 0.000 2.264 140 A HA 0.901 5.221 4.320 0.000 0.000 0.304 140 A C -0.050 177.504 177.584 -0.049 0.000 1.100 140 A CA -0.022 52.037 52.037 0.036 0.000 0.839 140 A CB 1.161 20.152 19.000 -0.014 0.000 1.121 140 A HN 1.452 nan 8.150 nan 0.000 0.496 141 I N -0.227 120.275 120.570 -0.113 0.000 2.656 141 I HA 0.510 4.681 4.170 0.000 0.000 0.292 141 I C -1.128 174.882 176.117 -0.177 0.000 1.144 141 I CA -0.564 60.568 61.300 -0.280 0.000 1.038 141 I CB 1.867 39.531 38.000 -0.559 0.000 1.244 141 I HN 0.716 nan 8.210 nan 0.000 0.420 142 K N 6.859 127.154 120.400 -0.176 0.000 2.435 142 K HA 0.567 4.887 4.320 0.000 0.000 0.251 142 K C -1.539 174.994 176.600 -0.111 0.000 0.954 142 K CA -0.856 55.360 56.287 -0.118 0.000 0.820 142 K CB 2.640 35.089 32.500 -0.084 0.000 1.292 142 K HN 0.453 nan 8.250 nan 0.000 0.436 143 L N 1.987 123.168 121.223 -0.070 0.000 2.290 143 L HA 0.436 4.776 4.340 0.000 0.000 0.284 143 L C -0.077 176.849 176.870 0.094 0.000 1.078 143 L CA -0.235 54.591 54.840 -0.024 0.000 0.815 143 L CB 1.246 43.297 42.059 -0.013 0.000 1.162 143 L HN 0.707 nan 8.230 nan 0.000 0.435 144 A N 1.747 124.609 122.820 0.070 0.000 2.356 144 A HA 0.595 4.915 4.320 0.000 0.000 0.323 144 A C -0.048 177.573 177.584 0.062 0.000 1.119 144 A CA -0.397 51.645 52.037 0.008 0.000 0.790 144 A CB 0.982 19.892 19.000 -0.151 0.000 1.273 144 A HN 0.808 nan 8.150 nan 0.000 0.452 145 D N -0.724 119.546 120.400 -0.216 0.000 2.981 145 D HA -0.160 4.480 4.640 0.000 0.000 0.223 145 D C -0.169 175.961 176.300 -0.284 0.000 1.151 145 D CA 1.590 55.435 54.000 -0.259 0.000 0.827 145 D CB -1.790 38.948 40.800 -0.102 0.000 1.101 145 D HN 0.641 nan 8.370 nan 0.000 0.426 146 F N -1.175 118.744 119.950 -0.050 0.000 2.518 146 F HA 0.447 4.974 4.527 0.000 0.000 0.359 146 F C 1.690 177.446 175.800 -0.073 0.000 1.118 146 F CA -0.039 57.929 58.000 -0.054 0.000 1.287 146 F CB 0.457 39.531 39.000 0.123 0.000 1.132 146 F HN 0.010 nan 8.300 nan 0.000 0.587 147 G N 3.043 111.883 108.800 0.065 0.000 2.200 147 G HA2 -0.333 3.627 3.960 0.000 0.000 0.268 147 G HA3 -0.333 3.627 3.960 0.000 0.000 0.268 147 G C 0.674 175.516 174.900 -0.098 0.000 0.986 147 G CA 0.754 45.886 45.100 0.053 0.000 0.677 147 G HN 0.780 nan 8.290 nan 0.000 0.532 148 L N -0.524 120.577 121.223 -0.204 0.000 2.418 148 L HA 0.206 4.547 4.340 0.000 0.000 0.218 148 L C 3.121 179.817 176.870 -0.289 0.000 1.125 148 L CA 1.004 55.687 54.840 -0.262 0.000 0.835 148 L CB -0.449 41.474 42.059 -0.227 0.000 0.953 148 L HN 0.379 nan 8.230 nan 0.000 0.454 149 A N 1.605 124.401 122.820 -0.040 0.000 1.877 149 A HA -0.228 4.092 4.320 0.000 0.000 0.216 149 A C 2.390 180.000 177.584 0.043 0.000 1.186 149 A CA 1.828 53.944 52.037 0.131 0.000 0.620 149 A CB -0.458 18.641 19.000 0.166 0.000 0.822 149 A HN 0.517 nan 8.150 nan 0.000 0.443 150 R N -0.298 120.212 120.500 0.017 0.000 2.075 150 R HA 0.082 4.422 4.340 0.000 0.000 0.232 150 R C 2.117 178.385 176.300 -0.053 0.000 1.126 150 R CA 1.555 57.661 56.100 0.010 0.000 0.963 150 R CB -0.844 29.470 30.300 0.023 0.000 0.858 150 R HN 0.274 nan 8.270 nan 0.000 0.435 151 A N 0.737 123.487 122.820 -0.116 0.000 2.042 151 A HA 0.018 4.339 4.320 0.000 0.000 0.222 151 A C 1.109 178.586 177.584 -0.179 0.000 1.167 151 A CA 1.871 53.816 52.037 -0.154 0.000 0.649 151 A CB -0.719 18.156 19.000 -0.209 0.000 0.809 151 A HN 0.473 nan 8.150 nan 0.000 0.457 164 V N 3.784 123.641 119.914 -0.095 0.000 2.843 164 V HA 0.429 4.549 4.120 0.000 0.000 0.305 164 V C 0.888 176.899 176.094 -0.139 0.000 1.065 164 V CA 1.161 63.392 62.300 -0.115 0.000 1.116 164 V CB 1.543 33.307 31.823 -0.099 0.000 0.968 164 V HN 1.191 nan 8.190 nan 0.000 0.487 165 T N 8.232 122.676 114.554 -0.184 0.000 2.832 165 T HA 0.368 4.718 4.350 0.000 0.000 0.296 165 T C 0.798 175.439 174.700 -0.098 0.000 0.968 165 T CA -0.120 61.805 62.100 -0.292 0.000 1.107 165 T CB 0.793 69.397 68.868 -0.439 0.000 0.916 165 T HN 0.589 nan 8.240 nan 0.000 0.517 166 L N 1.423 122.633 121.223 -0.021 0.000 2.693 166 L HA 0.212 4.552 4.340 0.000 0.000 0.235 166 L C 1.456 178.453 176.870 0.210 0.000 1.127 166 L CA -0.285 54.613 54.840 0.097 0.000 0.914 166 L CB -0.013 42.094 42.059 0.081 0.000 1.193 166 L HN 0.665 nan 8.230 nan 0.000 0.502 167 W N -0.021 121.199 121.300 -0.134 0.000 2.364 167 W HA -0.175 4.485 4.660 0.000 0.000 0.281 167 W C 1.469 177.713 176.519 -0.458 0.000 1.219 167 W CA 0.652 57.778 57.345 -0.365 0.000 1.220 167 W CB -0.929 28.124 29.460 -0.678 0.000 1.127 167 W HN 0.234 nan 8.180 nan 0.000 0.556 168 Y N -0.819 119.712 120.300 0.385 0.000 2.584 168 Y HA 0.296 4.846 4.550 0.000 0.000 0.254 168 Y C 0.957 177.074 175.900 0.362 0.000 1.177 168 Y CA -0.788 57.529 58.100 0.363 0.000 1.216 168 Y CB -0.455 38.151 38.460 0.243 0.000 1.172 168 Y HN -0.367 nan 8.280 nan 0.000 0.529 169 R N 1.427 122.110 120.500 0.304 0.000 2.389 169 R HA 0.505 4.845 4.340 0.000 0.000 0.295 169 R C 0.354 176.607 176.300 -0.079 0.000 1.075 169 R CA -0.290 55.885 56.100 0.124 0.000 1.005 169 R CB 0.773 31.089 30.300 0.025 0.000 0.987 169 R HN 0.207 nan 8.270 nan 0.000 0.452 170 A N 5.482 128.146 122.820 -0.260 0.000 2.483 170 A HA 0.142 4.462 4.320 0.000 0.000 0.238 170 A C -1.267 175.965 177.584 -0.587 0.000 1.070 170 A CA -1.162 50.393 52.037 -0.803 0.000 0.770 170 A CB 0.042 18.822 19.000 -0.366 0.000 1.008 170 A HN 0.562 nan 8.150 nan 0.000 0.497 171 P HA -0.216 nan 4.420 nan 0.000 0.217 171 P C 1.047 178.426 177.300 0.133 0.000 1.150 171 P CA 1.613 64.598 63.100 -0.192 0.000 0.832 171 P CB 0.018 31.718 31.700 -0.000 0.000 0.787 172 E N 0.549 120.865 120.200 0.194 0.000 2.153 172 E HA -0.148 4.202 4.350 0.000 0.000 0.194 172 E C 2.174 178.882 176.600 0.179 0.000 0.988 172 E CA 0.991 57.603 56.400 0.353 0.000 0.811 172 E CB -1.193 28.726 29.700 0.365 0.000 0.746 172 E HN 0.312 nan 8.360 nan 0.000 0.466 173 I N 1.024 121.621 120.570 0.045 0.000 2.233 173 I HA -0.218 3.953 4.170 0.000 0.000 0.243 173 I C 2.626 178.748 176.117 0.009 0.000 1.093 173 I CA 0.828 62.123 61.300 -0.007 0.000 1.380 173 I CB -0.224 37.679 38.000 -0.161 0.000 1.067 173 I HN 0.022 nan 8.210 nan 0.000 0.413 174 L N 0.258 121.473 121.223 -0.015 0.000 2.265 174 L HA -0.156 4.184 4.340 0.000 0.000 0.215 174 L C 1.980 178.876 176.870 0.045 0.000 1.117 174 L CA 0.952 55.782 54.840 -0.017 0.000 0.782 174 L CB -0.316 41.697 42.059 -0.077 0.000 0.914 174 L HN 0.298 nan 8.230 nan 0.000 0.441 175 L N -0.479 120.807 121.223 0.105 0.000 2.611 175 L HA 0.207 4.547 4.340 0.000 0.000 0.229 175 L C 1.368 178.310 176.870 0.119 0.000 1.137 175 L CA 0.444 55.375 54.840 0.151 0.000 0.901 175 L CB -0.158 42.008 42.059 0.179 0.000 1.098 175 L HN 0.446 nan 8.230 nan 0.000 0.456 176 G N -0.632 108.226 108.800 0.097 0.000 2.175 176 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 176 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 176 G C 0.350 175.311 174.900 0.100 0.000 0.982 176 G CA -0.019 45.131 45.100 0.084 0.000 0.641 176 G HN 0.340 nan 8.290 nan 0.000 0.527 177 C N 2.148 121.535 119.300 0.144 0.000 2.651 177 C HA 0.516 4.976 4.460 0.000 0.000 0.410 177 C C 1.971 177.064 174.990 0.170 0.000 1.372 177 C CA 0.646 59.771 59.018 0.179 0.000 1.707 177 C CB -0.238 27.651 27.740 0.248 0.000 2.501 177 C HN 0.590 nan 8.230 nan 0.000 0.598 178 K N 3.642 124.046 120.400 0.007 0.000 2.367 178 K HA 0.069 4.389 4.320 0.000 0.000 0.194 178 K C -0.457 175.781 176.600 -0.603 0.000 1.027 178 K CA 0.586 56.725 56.287 -0.247 0.000 1.075 178 K CB 0.105 32.346 32.500 -0.432 0.000 0.845 178 K HN 0.779 nan 8.250 nan 0.000 0.529 179 Y N 1.964 122.217 120.300 -0.078 0.000 2.602 179 Y HA 0.220 4.770 4.550 0.000 0.000 0.373 179 Y C -0.439 175.374 175.900 -0.145 0.000 0.960 179 Y CA -1.804 56.178 58.100 -0.196 0.000 1.281 179 Y CB -0.241 38.169 38.460 -0.083 0.000 1.308 179 Y HN 0.003 nan 8.280 nan 0.000 0.595 180 Y N -0.879 119.494 120.300 0.122 0.000 2.335 180 Y HA 0.483 5.033 4.550 0.000 0.000 0.348 180 Y C 0.798 176.753 175.900 0.091 0.000 1.280 180 Y CA -0.922 57.242 58.100 0.107 0.000 1.504 180 Y CB 0.255 38.762 38.460 0.079 0.000 1.366 180 Y HN 0.222 nan 8.280 nan 0.000 0.621 181 S N -1.374 114.473 115.700 0.246 0.000 2.823 181 S HA 0.299 4.769 4.470 0.000 0.000 0.316 181 S C 1.005 175.656 174.600 0.085 0.000 1.116 181 S CA -0.239 58.032 58.200 0.120 0.000 0.911 181 S CB 0.723 63.965 63.200 0.070 0.000 1.276 181 S HN 0.923 nan 8.310 nan 0.000 0.565 182 T N -1.706 112.798 114.554 -0.083 0.000 2.897 182 T HA -0.051 4.300 4.350 0.000 0.000 0.271 182 T C 1.897 176.529 174.700 -0.113 0.000 1.084 182 T CA 1.259 63.143 62.100 -0.360 0.000 1.123 182 T CB -1.099 67.270 68.868 -0.833 0.000 0.865 182 T HN 0.963 nan 8.240 nan 0.000 0.496 183 A N 1.742 124.573 122.820 0.019 0.000 2.070 183 A HA 0.076 4.397 4.320 0.000 0.000 0.220 183 A C 2.659 180.351 177.584 0.181 0.000 1.159 183 A CA 1.570 53.674 52.037 0.111 0.000 0.656 183 A CB -1.053 18.008 19.000 0.103 0.000 0.800 183 A HN 0.863 nan 8.150 nan 0.000 0.453 184 V N -2.381 117.635 119.914 0.170 0.000 2.626 184 V HA -0.169 3.951 4.120 0.000 0.000 0.252 184 V C 1.560 177.807 176.094 0.254 0.000 1.067 184 V CA 2.252 64.663 62.300 0.185 0.000 1.081 184 V CB -0.688 31.195 31.823 0.099 0.000 0.686 184 V HN 0.384 nan 8.190 nan 0.000 0.468 185 D N 0.546 121.102 120.400 0.259 0.000 2.194 185 D HA 0.015 4.655 4.640 0.000 0.000 0.204 185 D C 2.184 178.630 176.300 0.244 0.000 0.964 185 D CA 1.080 55.243 54.000 0.272 0.000 0.846 185 D CB 0.012 41.028 40.800 0.359 0.000 0.962 185 D HN 0.408 nan 8.370 nan 0.000 0.490 186 I N 0.517 121.243 120.570 0.260 0.000 2.315 186 I HA -0.200 3.971 4.170 0.000 0.000 0.248 186 I C 2.332 178.569 176.117 0.199 0.000 1.117 186 I CA 0.669 62.088 61.300 0.199 0.000 1.404 186 I CB -0.957 37.156 38.000 0.188 0.000 1.071 186 I HN 0.262 nan 8.210 nan 0.000 0.419 187 W N 2.196 123.558 121.300 0.103 0.000 2.354 187 W HA -0.219 4.441 4.660 0.000 0.000 0.315 187 W C 2.529 179.141 176.519 0.154 0.000 1.206 187 W CA 1.866 59.277 57.345 0.109 0.000 1.290 187 W CB -0.410 29.106 29.460 0.094 0.000 1.152 187 W HN 0.089 nan 8.180 nan 0.000 0.489 188 S N 1.395 117.345 115.700 0.417 0.000 2.370 188 S HA -0.242 4.228 4.470 0.000 0.000 0.226 188 S C 1.733 176.438 174.600 0.175 0.000 1.033 188 S CA 1.592 60.004 58.200 0.353 0.000 1.011 188 S CB -0.919 62.457 63.200 0.294 0.000 0.852 188 S HN 0.246 nan 8.310 nan 0.000 0.457 189 L N 2.124 123.409 121.223 0.104 0.000 2.083 189 L HA 0.019 4.359 4.340 0.000 0.000 0.209 189 L C 2.290 179.205 176.870 0.075 0.000 1.083 189 L CA 1.869 56.742 54.840 0.054 0.000 0.752 189 L CB -1.321 40.755 42.059 0.029 0.000 0.899 189 L HN 0.316 nan 8.230 nan 0.000 0.433 190 G N -1.397 107.413 108.800 0.017 0.000 2.440 190 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 190 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 190 G C 1.608 176.476 174.900 -0.052 0.000 1.154 190 G CA 1.034 46.117 45.100 -0.029 0.000 0.767 190 G HN 0.530 nan 8.290 nan 0.000 0.552 191 C N 0.347 119.606 119.300 -0.069 0.000 2.429 191 C HA 0.056 4.516 4.460 0.000 0.000 0.277 191 C C 2.839 177.922 174.990 0.154 0.000 1.262 191 C CA 0.438 59.464 59.018 0.014 0.000 1.733 191 C CB -0.966 26.897 27.740 0.205 0.000 2.010 191 C HN 0.473 nan 8.230 nan 0.000 0.483 192 I N 0.093 120.799 120.570 0.226 0.000 2.226 192 I HA -0.228 3.942 4.170 0.000 0.000 0.245 192 I C 2.429 178.669 176.117 0.205 0.000 1.100 192 I CA 1.699 63.114 61.300 0.191 0.000 1.374 192 I CB -0.610 37.421 38.000 0.052 0.000 1.057 192 I HN 0.389 nan 8.210 nan 0.000 0.413 193 F N 1.913 121.860 119.950 -0.004 0.000 2.065 193 F HA -0.349 4.178 4.527 0.000 0.000 0.298 193 F C 2.616 178.387 175.800 -0.049 0.000 1.112 193 F CA 1.421 59.406 58.000 -0.024 0.000 1.212 193 F CB -0.002 38.946 39.000 -0.086 0.000 0.975 193 F HN 0.058 nan 8.300 nan 0.000 0.476 194 A N -0.056 122.666 122.820 -0.164 0.000 1.933 194 A HA -0.279 4.041 4.320 0.000 0.000 0.218 194 A C 2.058 179.555 177.584 -0.145 0.000 1.175 194 A CA 1.875 53.724 52.037 -0.314 0.000 0.628 194 A CB -0.991 17.816 19.000 -0.323 0.000 0.814 194 A HN 0.644 nan 8.150 nan 0.000 0.444 195 E N -0.661 119.522 120.200 -0.029 0.000 2.106 195 E HA -0.169 4.181 4.350 0.000 0.000 0.192 195 E C 2.031 178.661 176.600 0.050 0.000 0.984 195 E CA 1.264 57.676 56.400 0.020 0.000 0.806 195 E CB -0.191 29.585 29.700 0.126 0.000 0.750 195 E HN 0.666 nan 8.360 nan 0.000 0.458 196 M N -0.112 119.552 119.600 0.106 0.000 2.175 196 M HA -0.144 4.336 4.480 0.000 0.000 0.264 196 M C 2.268 178.621 176.300 0.087 0.000 1.063 196 M CA 0.927 56.308 55.300 0.135 0.000 1.119 196 M CB 0.058 32.796 32.600 0.229 0.000 1.377 196 M HN 0.084 nan 8.290 nan 0.000 0.415 197 V N 0.150 120.092 119.914 0.046 0.000 2.307 197 V HA -0.213 3.908 4.120 0.000 0.000 0.245 197 V C 2.553 178.623 176.094 -0.040 0.000 1.045 197 V CA 2.344 64.639 62.300 -0.008 0.000 1.024 197 V CB -0.953 30.796 31.823 -0.123 0.000 0.651 197 V HN 0.629 nan 8.190 nan 0.000 0.449 198 T N -3.171 111.341 114.554 -0.071 0.000 3.057 198 T HA 0.051 4.401 4.350 0.000 0.000 0.254 198 T C 1.054 175.723 174.700 -0.052 0.000 1.094 198 T CA 0.232 62.288 62.100 -0.074 0.000 1.088 198 T CB -0.069 68.732 68.868 -0.111 0.000 0.934 198 T HN 0.406 nan 8.240 nan 0.000 0.497 199 R N -0.107 120.375 120.500 -0.030 0.000 3.532 199 R HA -0.090 4.251 4.340 0.000 0.000 0.284 199 R C -0.068 176.219 176.300 -0.022 0.000 1.140 199 R CA 0.746 56.838 56.100 -0.014 0.000 0.768 199 R CB -2.048 28.241 30.300 -0.020 0.000 1.252 199 R HN 0.592 nan 8.270 nan 0.000 0.454 200 R N -0.355 120.120 120.500 -0.041 0.000 2.561 200 R HA 0.567 4.907 4.340 0.000 0.000 0.266 200 R C -1.076 175.157 176.300 -0.112 0.000 1.091 200 R CA -0.041 56.017 56.100 -0.070 0.000 0.927 200 R CB 1.373 31.612 30.300 -0.101 0.000 1.240 200 R HN 0.177 nan 8.270 nan 0.000 0.449 201 A N 3.580 126.316 122.820 -0.139 0.000 2.567 201 A HA 0.003 4.324 4.320 0.000 0.000 0.240 201 A C 0.979 178.343 177.584 -0.368 0.000 1.053 201 A CA -0.102 51.795 52.037 -0.232 0.000 0.755 201 A CB 0.225 18.907 19.000 -0.531 0.000 0.978 201 A HN 0.725 nan 8.150 nan 0.000 0.507 202 L N 2.777 123.759 121.223 -0.402 0.000 1.988 202 L HA 0.101 4.441 4.340 0.000 0.000 0.207 202 L C 0.535 176.900 176.870 -0.841 0.000 1.071 202 L CA 1.878 56.308 54.840 -0.683 0.000 0.744 202 L CB -0.403 41.151 42.059 -0.842 0.000 0.893 202 L HN 0.633 nan 8.230 nan 0.000 0.433 203 F N 1.263 121.034 119.950 -0.299 0.000 2.564 203 F HA 0.366 4.893 4.527 0.000 0.000 0.361 203 F C -2.064 173.390 175.800 -0.576 0.000 1.161 203 F CA -1.718 56.093 58.000 -0.313 0.000 1.198 203 F CB 0.702 39.622 39.000 -0.133 0.000 1.424 203 F HN 0.038 nan 8.300 nan 0.000 0.517 204 P HA 0.148 nan 4.420 nan 0.000 0.238 204 P C 0.326 177.265 177.300 -0.602 0.000 1.794 204 P CA 0.233 62.470 63.100 -1.438 0.000 1.088 204 P CB 0.613 31.483 31.700 -1.383 0.000 1.923 205 G N 2.325 110.978 108.800 -0.245 0.000 2.444 205 G HA2 0.242 4.202 3.960 0.000 0.000 0.268 205 G HA3 0.242 4.202 3.960 0.000 0.000 0.268 205 G C 0.437 175.453 174.900 0.193 0.000 1.203 205 G CA -0.494 44.609 45.100 0.005 0.000 0.835 205 G HN 0.390 nan 8.290 nan 0.000 0.543 206 D N -1.230 119.233 120.400 0.105 0.000 2.501 206 D HA 0.159 4.799 4.640 0.000 0.000 0.226 206 D C 0.428 176.758 176.300 0.050 0.000 1.198 206 D CA 0.111 54.183 54.000 0.120 0.000 0.830 206 D CB 0.107 40.964 40.800 0.095 0.000 1.014 206 D HN 0.478 nan 8.370 nan 0.000 0.496 207 S N -1.619 114.093 115.700 0.020 0.000 2.633 207 S HA 0.157 4.627 4.470 0.000 0.000 0.271 207 S C 0.461 175.023 174.600 -0.063 0.000 1.112 207 S CA -0.807 57.379 58.200 -0.024 0.000 0.828 207 S CB 1.411 64.587 63.200 -0.041 0.000 1.086 207 S HN -0.117 nan 8.310 nan 0.000 0.461 208 E N 0.003 120.155 120.200 -0.080 0.000 2.085 208 E HA -0.131 4.219 4.350 0.000 0.000 0.194 208 E C 1.587 178.059 176.600 -0.214 0.000 0.994 208 E CA 1.525 57.857 56.400 -0.114 0.000 0.801 208 E CB -0.241 29.406 29.700 -0.088 0.000 0.743 208 E HN 0.553 nan 8.360 nan 0.000 0.453 209 I N 1.623 122.035 120.570 -0.264 0.000 2.353 209 I HA -0.203 3.967 4.170 0.000 0.000 0.248 209 I C 1.865 177.617 176.117 -0.607 0.000 1.119 209 I CA 1.421 62.415 61.300 -0.509 0.000 1.417 209 I CB -0.092 37.624 38.000 -0.474 0.000 1.078 209 I HN -0.038 nan 8.210 nan 0.000 0.421 210 D N -0.631 119.582 120.400 -0.311 0.000 2.144 210 D HA -0.261 4.379 4.640 0.000 0.000 0.200 210 D C 2.142 178.335 176.300 -0.177 0.000 0.978 210 D CA 1.125 55.017 54.000 -0.181 0.000 0.833 210 D CB -0.035 40.719 40.800 -0.076 0.000 0.961 210 D HN 0.325 nan 8.370 nan 0.000 0.470 211 Q N -0.252 119.441 119.800 -0.179 0.000 2.050 211 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 211 Q C 2.012 177.840 176.000 -0.287 0.000 0.980 211 Q CA 1.133 56.842 55.803 -0.156 0.000 0.840 211 Q CB -0.654 28.030 28.738 -0.090 0.000 0.898 211 Q HN 0.373 nan 8.270 nan 0.000 0.424 212 L N -0.395 120.579 121.223 -0.415 0.000 2.017 212 L HA -0.078 4.263 4.340 0.000 0.000 0.208 212 L C 2.086 178.493 176.870 -0.772 0.000 1.073 212 L CA 1.779 56.210 54.840 -0.681 0.000 0.745 212 L CB -0.672 40.917 42.059 -0.783 0.000 0.894 212 L HN 0.398 nan 8.230 nan 0.000 0.432 213 F N -0.731 118.842 119.950 -0.628 0.000 2.186 213 F HA -0.208 4.319 4.527 0.000 0.000 0.299 213 F C 2.507 178.011 175.800 -0.493 0.000 1.090 213 F CA 0.430 58.140 58.000 -0.484 0.000 1.307 213 F CB -0.171 38.697 39.000 -0.220 0.000 1.019 213 F HN 0.087 nan 8.300 nan 0.000 0.489 214 R N 0.469 120.861 120.500 -0.180 0.000 2.115 214 R HA -0.125 4.215 4.340 0.000 0.000 0.230 214 R C 2.053 178.259 176.300 -0.157 0.000 1.111 214 R CA 1.183 57.194 56.100 -0.149 0.000 0.976 214 R CB -0.363 29.910 30.300 -0.046 0.000 0.870 214 R HN 0.354 nan 8.270 nan 0.000 0.445 215 I N 0.007 120.343 120.570 -0.389 0.000 2.202 215 I HA -0.250 3.920 4.170 0.000 0.000 0.242 215 I C 2.040 178.196 176.117 0.064 0.000 1.091 215 I CA 1.492 62.453 61.300 -0.564 0.000 1.368 215 I CB -0.333 37.363 38.000 -0.506 0.000 1.058 215 I HN 0.110 nan 8.210 nan 0.000 0.410 216 F N 0.856 120.808 119.950 0.004 0.000 2.161 216 F HA -0.203 4.324 4.527 0.000 0.000 0.300 216 F C 2.695 178.503 175.800 0.014 0.000 1.089 216 F CA 0.642 58.730 58.000 0.148 0.000 1.282 216 F CB -0.348 38.819 39.000 0.278 0.000 1.010 216 F HN -0.014 nan 8.300 nan 0.000 0.485 217 R N -0.406 119.988 120.500 -0.176 0.000 2.237 217 R HA -0.072 4.268 4.340 0.000 0.000 0.219 217 R C 1.718 177.945 176.300 -0.123 0.000 1.080 217 R CA 1.407 57.236 56.100 -0.452 0.000 0.995 217 R CB -0.323 29.489 30.300 -0.814 0.000 0.875 217 R HN 0.223 nan 8.270 nan 0.000 0.462 218 T N 0.104 114.673 114.554 0.024 0.000 3.045 218 T HA 0.155 4.505 4.350 0.000 0.000 0.239 218 T C 1.508 176.223 174.700 0.025 0.000 1.008 218 T CA 0.361 62.490 62.100 0.049 0.000 1.143 218 T CB 0.301 69.305 68.868 0.227 0.000 0.894 218 T HN 0.070 nan 8.240 nan 0.000 0.451 219 L N 0.825 122.125 121.223 0.129 0.000 2.607 219 L HA 0.411 4.751 4.340 0.000 0.000 0.228 219 L C 1.095 178.137 176.870 0.286 0.000 1.123 219 L CA -0.256 54.658 54.840 0.124 0.000 0.890 219 L CB -0.418 41.679 42.059 0.064 0.000 1.103 219 L HN 0.415 nan 8.230 nan 0.000 0.468 220 G N 0.357 109.329 108.800 0.287 0.000 2.721 220 G HA2 -0.193 3.767 3.960 0.000 0.000 0.686 220 G HA3 -0.193 3.767 3.960 0.000 0.000 0.686 220 G C -0.254 174.782 174.900 0.227 0.000 1.236 220 G CA -0.832 44.428 45.100 0.266 0.000 0.786 220 G HN -0.045 nan 8.290 nan 0.000 0.616 221 T N 4.896 119.494 114.554 0.074 0.000 2.853 221 T HA 0.468 4.818 4.350 0.000 0.000 0.298 221 T C -1.173 173.319 174.700 -0.347 0.000 0.978 221 T CA 0.317 62.209 62.100 -0.348 0.000 1.152 221 T CB 1.114 69.841 68.868 -0.236 0.000 0.914 221 T HN 0.664 nan 8.240 nan 0.000 0.539 222 P HA 0.333 nan 4.420 nan 0.000 0.275 222 P C -1.020 176.139 177.300 -0.236 0.000 1.228 222 P CA -0.457 62.382 63.100 -0.436 0.000 0.786 222 P CB 0.935 32.219 31.700 -0.695 0.000 0.927 223 D N -0.359 119.970 120.400 -0.119 0.000 2.732 223 D HA 0.190 4.830 4.640 0.000 0.000 0.292 223 D C 0.840 177.088 176.300 -0.086 0.000 1.135 223 D CA -0.609 53.323 54.000 -0.114 0.000 1.071 223 D CB 0.145 40.909 40.800 -0.060 0.000 1.457 223 D HN 0.100 nan 8.370 nan 0.000 0.547 224 E N -0.451 119.689 120.200 -0.100 0.000 2.204 224 E HA -0.061 4.289 4.350 0.000 0.000 0.195 224 E C 1.985 178.587 176.600 0.004 0.000 0.990 224 E CA 0.559 56.918 56.400 -0.070 0.000 0.821 224 E CB -0.131 29.520 29.700 -0.082 0.000 0.750 224 E HN 0.357 nan 8.360 nan 0.000 0.477 225 V N 1.112 121.035 119.914 0.016 0.000 2.270 225 V HA -0.203 3.917 4.120 0.000 0.000 0.245 225 V C 2.609 178.750 176.094 0.078 0.000 1.043 225 V CA 1.842 64.166 62.300 0.040 0.000 1.014 225 V CB -0.662 31.181 31.823 0.034 0.000 0.645 225 V HN 0.234 nan 8.190 nan 0.000 0.447 226 V N -4.546 115.433 119.914 0.108 0.000 2.951 226 V HA 0.031 4.151 4.120 0.000 0.000 0.255 226 V C 0.801 177.046 176.094 0.252 0.000 1.088 226 V CA 0.589 62.988 62.300 0.165 0.000 1.109 226 V CB -0.097 31.852 31.823 0.210 0.000 0.724 226 V HN 0.601 nan 8.190 nan 0.000 0.471 227 W N 2.257 123.555 121.300 -0.004 0.000 2.330 227 W HA 0.598 5.258 4.660 0.000 0.000 0.286 227 W C -3.356 173.138 176.519 -0.041 0.000 1.019 227 W CA -3.397 53.947 57.345 -0.003 0.000 1.485 227 W CB 0.792 30.239 29.460 -0.023 0.000 1.457 227 W HN 0.102 nan 8.180 nan 0.000 0.359 228 P HA 0.188 nan 4.420 nan 0.000 0.261 228 P C 0.893 178.206 177.300 0.022 0.000 1.183 228 P CA 2.584 65.743 63.100 0.098 0.000 0.761 228 P CB 0.660 32.422 31.700 0.104 0.000 0.785 229 G N 2.033 110.762 108.800 -0.118 0.000 2.176 229 G HA2 -0.319 3.642 3.960 0.000 0.000 0.253 229 G HA3 -0.319 3.642 3.960 0.000 0.000 0.253 229 G C 1.032 175.684 174.900 -0.413 0.000 0.979 229 G CA 0.154 45.141 45.100 -0.189 0.000 0.641 229 G HN 0.513 nan 8.290 nan 0.000 0.530 230 V N 1.773 121.277 119.914 -0.684 0.000 2.469 230 V HA -0.108 4.012 4.120 0.000 0.000 0.251 230 V C 2.908 178.464 176.094 -0.896 0.000 1.064 230 V CA 3.737 65.401 62.300 -1.059 0.000 1.066 230 V CB -0.464 30.623 31.823 -1.227 0.000 0.667 230 V HN 1.127 nan 8.190 nan 0.000 0.461 231 T N -3.664 110.384 114.554 -0.843 0.000 3.160 231 T HA 0.025 4.376 4.350 0.000 0.000 0.257 231 T C 1.422 175.889 174.700 -0.389 0.000 1.147 231 T CA 1.087 62.589 62.100 -0.997 0.000 1.064 231 T CB -0.005 68.479 68.868 -0.639 0.000 0.949 231 T HN 0.419 nan 8.240 nan 0.000 0.526 232 S N 0.691 116.215 115.700 -0.293 0.000 2.539 232 S HA 0.397 4.867 4.470 0.000 0.000 0.221 232 S C 0.543 175.094 174.600 -0.082 0.000 0.987 232 S CA -0.503 57.618 58.200 -0.131 0.000 0.929 232 S CB -0.078 63.057 63.200 -0.109 0.000 0.832 232 S HN 0.403 nan 8.310 nan 0.000 0.492 233 M N 2.133 121.664 119.600 -0.115 0.000 2.245 233 M HA 0.168 4.649 4.480 0.000 0.000 0.344 233 M C -1.654 174.674 176.300 0.047 0.000 1.170 233 M CA -1.987 53.293 55.300 -0.034 0.000 1.135 233 M CB -0.534 32.029 32.600 -0.061 0.000 1.574 233 M HN -0.146 nan 8.290 nan 0.000 0.452 234 P HA -0.175 nan 4.420 nan 0.000 0.216 234 P C 0.267 177.600 177.300 0.054 0.000 1.157 234 P CA 1.529 64.659 63.100 0.050 0.000 0.880 234 P CB 0.209 31.940 31.700 0.051 0.000 0.791 235 D N -3.102 117.348 120.400 0.083 0.000 2.358 235 D HA 0.024 4.664 4.640 0.000 0.000 0.224 235 D C 0.191 176.555 176.300 0.107 0.000 1.123 235 D CA -0.190 53.858 54.000 0.080 0.000 0.833 235 D CB -0.471 40.386 40.800 0.096 0.000 0.946 235 D HN 0.227 nan 8.370 nan 0.000 0.505 236 Y N 2.173 122.467 120.300 -0.010 0.000 2.346 236 Y HA 0.169 4.719 4.550 0.000 0.000 0.330 236 Y C -0.058 175.620 175.900 -0.371 0.000 1.178 236 Y CA -0.049 58.004 58.100 -0.079 0.000 1.331 236 Y CB 0.564 38.978 38.460 -0.076 0.000 1.253 236 Y HN -0.363 nan 8.280 nan 0.000 0.529 237 K N 7.296 126.572 120.400 -1.873 0.000 2.471 237 K HA 0.273 4.593 4.320 0.000 0.000 0.252 237 K C -2.412 173.293 176.600 -1.492 0.000 0.938 237 K CA -1.981 53.479 56.287 -1.378 0.000 0.796 237 K CB 1.695 33.537 32.500 -1.097 0.000 1.161 237 K HN 0.371 nan 8.250 nan 0.000 0.425 238 P HA -0.136 nan 4.420 nan 0.000 0.225 238 P C 0.830 177.961 177.300 -0.283 0.000 1.148 238 P CA 1.084 63.982 63.100 -0.337 0.000 0.779 238 P CB 0.297 31.920 31.700 -0.127 0.000 0.780 239 S N -2.517 112.982 115.700 -0.335 0.000 2.650 239 S HA 0.045 4.515 4.470 0.000 0.000 0.219 239 S C 0.511 175.084 174.600 -0.045 0.000 0.960 239 S CA -0.285 57.814 58.200 -0.169 0.000 0.925 239 S CB -1.080 62.044 63.200 -0.126 0.000 0.775 239 S HN -0.145 nan 8.310 nan 0.000 0.525 240 F N 3.551 123.425 119.950 -0.127 0.000 2.572 240 F HA 0.377 4.904 4.527 0.000 0.000 0.370 240 F C -1.925 173.731 175.800 -0.239 0.000 1.103 240 F CA -2.637 55.339 58.000 -0.040 0.000 1.286 240 F CB -0.672 38.376 39.000 0.080 0.000 1.105 240 F HN 0.056 nan 8.300 nan 0.000 0.583 241 P HA 0.046 nan 4.420 nan 0.000 0.269 241 P C -0.710 176.147 177.300 -0.738 0.000 1.215 241 P CA -0.217 62.420 63.100 -0.772 0.000 0.780 241 P CB 0.515 31.284 31.700 -1.552 0.000 0.898 242 K N 2.597 122.633 120.400 -0.607 0.000 2.268 242 K HA 0.240 4.561 4.320 0.000 0.000 0.276 242 K C -0.661 175.719 176.600 -0.367 0.000 1.080 242 K CA -0.022 56.053 56.287 -0.354 0.000 0.910 242 K CB 0.639 33.019 32.500 -0.201 0.000 1.163 242 K HN 0.530 nan 8.250 nan 0.000 0.465 243 W N 0.869 122.143 121.300 -0.044 0.000 2.627 243 W HA 0.447 5.108 4.660 0.000 0.000 0.339 243 W C 0.242 176.760 176.519 -0.002 0.000 1.058 243 W CA -1.072 56.263 57.345 -0.017 0.000 1.223 243 W CB 1.674 31.138 29.460 0.007 0.000 1.389 243 W HN 0.448 nan 8.180 nan 0.000 0.541 244 A N 2.945 125.910 122.820 0.242 0.000 2.286 244 A HA 0.520 4.840 4.320 0.000 0.000 0.286 244 A C 0.174 177.838 177.584 0.134 0.000 1.097 244 A CA -0.599 51.524 52.037 0.142 0.000 0.821 244 A CB 0.541 19.599 19.000 0.095 0.000 1.076 244 A HN 0.676 nan 8.150 nan 0.000 0.490 245 R N 0.833 121.392 120.500 0.098 0.000 2.490 245 R HA 0.229 4.569 4.340 0.000 0.000 0.280 245 R C -0.261 176.039 176.300 -0.000 0.000 1.077 245 R CA 0.012 56.148 56.100 0.060 0.000 1.065 245 R CB 0.362 30.702 30.300 0.065 0.000 1.003 245 R HN 0.860 nan 8.270 nan 0.000 0.470 246 Q N 1.303 121.062 119.800 -0.068 0.000 2.180 246 Q HA 0.118 4.458 4.340 0.000 0.000 0.241 246 Q C -0.985 174.915 176.000 -0.165 0.000 0.970 246 Q CA -0.775 54.968 55.803 -0.100 0.000 0.919 246 Q CB 1.206 29.873 28.738 -0.118 0.000 1.222 246 Q HN 0.535 nan 8.270 nan 0.000 0.482 247 D N -0.181 120.152 120.400 -0.112 0.000 2.264 247 D HA 0.070 4.710 4.640 0.000 0.000 0.250 247 D C -0.053 176.190 176.300 -0.094 0.000 1.113 247 D CA -0.130 53.823 54.000 -0.078 0.000 0.871 247 D CB 0.543 41.333 40.800 -0.016 0.000 1.167 247 D HN 0.334 nan 8.370 nan 0.000 0.447 248 F N 1.629 121.546 119.950 -0.054 0.000 2.307 248 F HA -0.165 4.362 4.527 0.000 0.000 0.301 248 F C 2.630 178.369 175.800 -0.102 0.000 1.076 248 F CA 1.269 59.212 58.000 -0.095 0.000 1.383 248 F CB -0.398 38.533 39.000 -0.115 0.000 1.055 248 F HN 0.452 nan 8.300 nan 0.000 0.526 249 S N -0.629 115.131 115.700 0.101 0.000 2.447 249 S HA -0.216 4.254 4.470 0.000 0.000 0.233 249 S C 2.017 176.617 174.600 -0.000 0.000 1.006 249 S CA 1.117 59.337 58.200 0.033 0.000 0.957 249 S CB -0.460 62.753 63.200 0.021 0.000 0.773 249 S HN 0.499 nan 8.310 nan 0.000 0.507 250 K N 0.784 121.177 120.400 -0.013 0.000 2.211 250 K HA 0.117 4.437 4.320 0.000 0.000 0.201 250 K C 1.778 178.341 176.600 -0.061 0.000 1.052 250 K CA 0.866 57.128 56.287 -0.041 0.000 0.973 250 K CB -0.029 32.440 32.500 -0.051 0.000 0.766 250 K HN 0.325 nan 8.250 nan 0.000 0.466 251 V N 1.122 120.999 119.914 -0.062 0.000 2.407 251 V HA -0.104 4.016 4.120 0.000 0.000 0.245 251 V C 1.318 177.359 176.094 -0.088 0.000 1.041 251 V CA 1.315 63.562 62.300 -0.090 0.000 1.040 251 V CB 0.536 32.294 31.823 -0.108 0.000 0.671 251 V HN 0.318 nan 8.190 nan 0.000 0.455 252 V N -3.479 116.402 119.914 -0.055 0.000 2.454 252 V HA 0.442 4.562 4.120 0.000 0.000 0.255 252 V C -1.658 174.376 176.094 -0.100 0.000 1.009 252 V CA -1.647 60.579 62.300 -0.123 0.000 1.149 252 V CB 0.229 31.920 31.823 -0.220 0.000 1.418 252 V HN 0.203 nan 8.190 nan 0.000 0.567 253 P HA -0.204 nan 4.420 nan 0.000 0.214 253 P C -0.859 176.413 177.300 -0.047 0.000 1.099 253 P CA 3.103 66.172 63.100 -0.052 0.000 0.976 253 P CB -1.100 30.571 31.700 -0.048 0.000 0.774 254 P HA -0.070 nan 4.420 nan 0.000 0.222 254 P C 0.550 177.834 177.300 -0.027 0.000 1.147 254 P CA 0.625 63.706 63.100 -0.031 0.000 0.790 254 P CB -0.238 31.448 31.700 -0.024 0.000 0.780 255 L N 2.479 123.666 121.223 -0.060 0.000 2.499 255 L HA 0.032 4.373 4.340 0.000 0.000 0.273 255 L C 0.468 177.315 176.870 -0.037 0.000 1.195 255 L CA -0.069 54.732 54.840 -0.065 0.000 0.882 255 L CB -0.335 41.605 42.059 -0.199 0.000 1.133 255 L HN -0.031 nan 8.230 nan 0.000 0.483 256 D N 1.914 122.329 120.400 0.024 0.000 2.384 256 D HA 0.016 4.656 4.640 0.000 0.000 0.244 256 D C 0.818 177.121 176.300 0.005 0.000 1.251 256 D CA -0.214 53.805 54.000 0.032 0.000 0.961 256 D CB 0.425 41.273 40.800 0.079 0.000 1.116 256 D HN 0.585 nan 8.370 nan 0.000 0.484 257 E N -0.616 119.594 120.200 0.017 0.000 2.118 257 E HA -0.199 4.151 4.350 0.000 0.000 0.195 257 E C 1.140 177.753 176.600 0.022 0.000 0.992 257 E CA 1.453 57.857 56.400 0.006 0.000 0.804 257 E CB -0.239 29.472 29.700 0.019 0.000 0.741 257 E HN 0.456 nan 8.360 nan 0.000 0.458 258 D N -0.987 119.472 120.400 0.097 0.000 2.097 258 D HA -0.091 4.550 4.640 0.000 0.000 0.197 258 D C 1.839 178.153 176.300 0.023 0.000 0.984 258 D CA 1.455 55.577 54.000 0.202 0.000 0.826 258 D CB -0.625 40.382 40.800 0.346 0.000 0.973 258 D HN 0.368 nan 8.370 nan 0.000 0.460 259 G N 0.816 109.542 108.800 -0.124 0.000 2.418 259 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 259 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 259 G C 1.715 176.309 174.900 -0.509 0.000 1.158 259 G CA 0.269 44.975 45.100 -0.658 0.000 0.771 259 G HN 0.213 nan 8.290 nan 0.000 0.545 260 R N 0.316 120.601 120.500 -0.358 0.000 2.092 260 R HA -0.019 4.321 4.340 0.000 0.000 0.231 260 R C 2.860 178.886 176.300 -0.457 0.000 1.119 260 R CA 1.236 57.072 56.100 -0.441 0.000 0.970 260 R CB -0.496 29.645 30.300 -0.266 0.000 0.864 260 R HN 0.409 nan 8.270 nan 0.000 0.440 261 S N 1.214 116.763 115.700 -0.251 0.000 2.356 261 S HA -0.130 4.340 4.470 0.000 0.000 0.223 261 S C 1.926 176.394 174.600 -0.220 0.000 1.032 261 S CA 1.061 59.180 58.200 -0.135 0.000 1.005 261 S CB -0.130 63.121 63.200 0.085 0.000 0.867 261 S HN 0.231 nan 8.310 nan 0.000 0.449 262 L N 1.377 122.343 121.223 -0.429 0.000 2.027 262 L HA 0.106 4.446 4.340 0.000 0.000 0.206 262 L C 2.174 178.810 176.870 -0.390 0.000 1.074 262 L CA 1.727 56.199 54.840 -0.614 0.000 0.745 262 L CB -0.966 40.506 42.059 -0.980 0.000 0.898 262 L HN 0.447 nan 8.230 nan 0.000 0.433 263 L N -0.315 120.655 121.223 -0.422 0.000 2.042 263 L HA -0.209 4.132 4.340 0.000 0.000 0.210 263 L C 2.768 179.296 176.870 -0.570 0.000 1.076 263 L CA 2.273 56.842 54.840 -0.452 0.000 0.749 263 L CB -1.030 40.603 42.059 -0.711 0.000 0.893 263 L HN 0.622 nan 8.230 nan 0.000 0.432 264 S N -1.446 113.797 115.700 -0.762 0.000 2.383 264 S HA -0.270 4.200 4.470 0.000 0.000 0.229 264 S C 1.855 176.117 174.600 -0.563 0.000 1.030 264 S CA 1.373 59.187 58.200 -0.642 0.000 1.002 264 S CB -0.737 62.171 63.200 -0.488 0.000 0.829 264 S HN 0.711 nan 8.310 nan 0.000 0.467 265 Q N 0.083 119.624 119.800 -0.432 0.000 2.311 265 Q HA 0.208 4.548 4.340 0.000 0.000 0.203 265 Q C 2.024 177.923 176.000 -0.169 0.000 0.954 265 Q CA 0.963 56.567 55.803 -0.331 0.000 0.885 265 Q CB -0.274 28.439 28.738 -0.042 0.000 0.963 265 Q HN 0.647 nan 8.270 nan 0.000 0.471 266 M N -0.324 119.166 119.600 -0.183 0.000 2.476 266 M HA 0.013 4.493 4.480 0.000 0.000 0.262 266 M C 1.021 177.253 176.300 -0.113 0.000 1.111 266 M CA 0.850 56.098 55.300 -0.087 0.000 1.127 266 M CB 0.502 33.046 32.600 -0.092 0.000 1.376 266 M HN 0.113 nan 8.290 nan 0.000 0.465 267 L N -0.680 120.405 121.223 -0.230 0.000 2.872 267 L HA 0.194 4.534 4.340 0.000 0.000 0.245 267 L C 0.027 176.913 176.870 0.026 0.000 1.211 267 L CA -0.467 54.206 54.840 -0.278 0.000 1.013 267 L CB -0.438 41.386 42.059 -0.391 0.000 1.326 267 L HN 0.150 nan 8.230 nan 0.000 0.525 268 H N -0.748 118.379 119.070 0.095 0.000 2.815 268 H HA 0.000 4.556 4.556 0.000 0.000 0.350 268 H C 0.635 176.000 175.328 0.063 0.000 1.080 268 H CA 0.554 56.647 56.048 0.075 0.000 1.433 268 H CB 0.803 30.599 29.762 0.057 0.000 1.432 268 H HN 0.107 nan 8.280 nan 0.000 0.592 269 Y N 0.358 120.747 120.300 0.148 0.000 2.114 269 Y HA -0.185 4.365 4.550 0.000 0.000 0.284 269 Y C 1.441 176.760 175.900 -0.969 0.000 1.143 269 Y CA 0.885 58.820 58.100 -0.275 0.000 1.135 269 Y CB 0.306 38.723 38.460 -0.072 0.000 0.980 269 Y HN 0.545 nan 8.280 nan 0.000 0.499 270 D N 0.553 120.610 120.400 -0.573 0.000 2.363 270 D HA -0.003 4.637 4.640 0.000 0.000 0.263 270 D C -1.967 174.139 176.300 -0.323 0.000 1.258 270 D CA -1.574 52.001 54.000 -0.709 0.000 0.907 270 D CB 1.173 41.827 40.800 -0.244 0.000 1.107 270 D HN 0.068 nan 8.370 nan 0.000 0.495 271 P HA -0.115 nan 4.420 nan 0.000 0.217 271 P C 0.466 177.773 177.300 0.011 0.000 1.148 271 P CA 1.159 64.226 63.100 -0.055 0.000 0.828 271 P CB 0.234 31.948 31.700 0.023 0.000 0.783 272 N N -0.681 118.024 118.700 0.008 0.000 2.459 272 N HA -0.093 4.647 4.740 0.000 0.000 0.181 272 N C 1.430 176.952 175.510 0.020 0.000 1.046 272 N CA 0.709 53.776 53.050 0.030 0.000 0.904 272 N CB -0.288 38.225 38.487 0.043 0.000 0.964 272 N HN 0.353 nan 8.380 nan 0.000 0.444 273 K N 0.122 120.518 120.400 -0.006 0.000 2.354 273 K HA 0.141 4.461 4.320 0.000 0.000 0.194 273 K C 0.541 177.191 176.600 0.084 0.000 1.038 273 K CA -0.346 55.927 56.287 -0.024 0.000 1.052 273 K CB 0.540 32.940 32.500 -0.167 0.000 0.861 273 K HN -0.062 nan 8.250 nan 0.000 0.535 274 R N 1.977 122.555 120.500 0.130 0.000 2.537 274 R HA 0.143 4.483 4.340 0.000 0.000 0.280 274 R C -0.182 176.217 176.300 0.165 0.000 1.058 274 R CA -0.241 55.985 56.100 0.209 0.000 1.057 274 R CB 0.420 30.826 30.300 0.177 0.000 0.973 274 R HN 0.292 nan 8.270 nan 0.000 0.438 275 I N 3.133 123.803 120.570 0.165 0.000 2.813 275 I HA -0.060 4.110 4.170 0.000 0.000 0.287 275 I C 0.233 176.423 176.117 0.122 0.000 1.196 275 I CA 0.447 61.827 61.300 0.134 0.000 1.421 275 I CB 0.817 38.889 38.000 0.121 0.000 1.365 275 I HN 0.817 nan 8.210 nan 0.000 0.591 276 S N 5.625 121.394 115.700 0.115 0.000 2.652 276 S HA 0.475 4.945 4.470 0.000 0.000 0.270 276 S C 0.966 175.635 174.600 0.114 0.000 1.243 276 S CA -0.231 58.042 58.200 0.121 0.000 0.999 276 S CB 1.675 64.938 63.200 0.104 0.000 0.973 276 S HN 0.806 nan 8.310 nan 0.000 0.544 277 A N 1.346 124.240 122.820 0.124 0.000 1.902 277 A HA -0.085 4.235 4.320 0.000 0.000 0.217 277 A C 2.111 179.706 177.584 0.017 0.000 1.181 277 A CA 1.961 54.027 52.037 0.048 0.000 0.623 277 A CB -1.007 17.987 19.000 -0.010 0.000 0.818 277 A HN 0.842 nan 8.150 nan 0.000 0.443 278 K N 0.041 120.464 120.400 0.038 0.000 2.057 278 K HA -0.005 4.315 4.320 0.000 0.000 0.207 278 K C 2.002 178.636 176.600 0.056 0.000 1.049 278 K CA 1.631 57.934 56.287 0.026 0.000 0.931 278 K CB -0.523 32.000 32.500 0.038 0.000 0.714 278 K HN 0.352 nan 8.250 nan 0.000 0.440 279 A N 0.155 123.025 122.820 0.083 0.000 1.968 279 A HA 0.036 4.356 4.320 0.000 0.000 0.217 279 A C 2.276 179.959 177.584 0.165 0.000 1.169 279 A CA 1.665 53.770 52.037 0.113 0.000 0.638 279 A CB -0.814 18.253 19.000 0.111 0.000 0.812 279 A HN 0.378 nan 8.150 nan 0.000 0.446 280 A N -0.182 122.733 122.820 0.160 0.000 1.972 280 A HA 0.004 4.324 4.320 0.000 0.000 0.219 280 A C 2.035 179.825 177.584 0.345 0.000 1.169 280 A CA 1.282 53.463 52.037 0.239 0.000 0.635 280 A CB -0.544 18.557 19.000 0.169 0.000 0.810 280 A HN 0.474 nan 8.150 nan 0.000 0.446 281 L N -1.230 120.081 121.223 0.145 0.000 2.275 281 L HA -0.126 4.214 4.340 0.000 0.000 0.215 281 L C 2.540 179.580 176.870 0.283 0.000 1.119 281 L CA 0.888 55.759 54.840 0.052 0.000 0.790 281 L CB -0.254 41.719 42.059 -0.143 0.000 0.919 281 L HN 0.438 nan 8.230 nan 0.000 0.443 282 A N -2.452 120.531 122.820 0.271 0.000 2.308 282 A HA 0.004 4.324 4.320 0.000 0.000 0.217 282 A C 0.809 178.564 177.584 0.285 0.000 1.216 282 A CA -0.260 51.926 52.037 0.248 0.000 0.864 282 A CB -0.469 18.622 19.000 0.152 0.000 0.902 282 A HN 0.280 nan 8.150 nan 0.000 0.499 283 H N 0.903 120.154 119.070 0.301 0.000 2.815 283 H HA 0.094 4.651 4.556 0.000 0.000 0.350 283 H C -1.783 173.668 175.328 0.206 0.000 1.080 283 H CA -1.035 55.149 56.048 0.227 0.000 1.433 283 H CB 1.142 31.034 29.762 0.216 0.000 1.432 283 H HN 0.000 nan 8.280 nan 0.000 0.592 284 P HA -0.176 nan 4.420 nan 0.000 0.218 284 P C 1.441 178.838 177.300 0.163 0.000 1.146 284 P CA 1.082 64.191 63.100 0.015 0.000 0.813 284 P CB -0.247 31.379 31.700 -0.123 0.000 0.778 285 F N -0.926 119.136 119.950 0.185 0.000 2.192 285 F HA -0.187 4.340 4.527 0.000 0.000 0.301 285 F C 1.258 176.880 175.800 -0.297 0.000 1.079 285 F CA 1.269 59.186 58.000 -0.138 0.000 1.303 285 F CB -0.237 38.508 39.000 -0.424 0.000 1.024 285 F HN -0.181 nan 8.300 nan 0.000 0.494 286 F N -0.132 119.872 119.950 0.090 0.000 2.732 286 F HA 0.104 4.631 4.527 0.000 0.000 0.303 286 F C 1.983 177.685 175.800 -0.162 0.000 1.110 286 F CA -0.028 57.906 58.000 -0.109 0.000 1.355 286 F CB -0.849 38.207 39.000 0.094 0.000 1.081 286 F HN -0.033 nan 8.300 nan 0.000 0.565 287 Q N 1.352 121.166 119.800 0.024 0.000 2.135 287 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 287 Q C 1.216 177.170 176.000 -0.077 0.000 0.981 287 Q CA 1.966 57.762 55.803 -0.011 0.000 0.856 287 Q CB -0.299 28.432 28.738 -0.011 0.000 0.902 287 Q HN 0.430 nan 8.270 nan 0.000 0.425 288 D N -1.247 119.077 120.400 -0.127 0.000 2.525 288 D HA 0.047 4.687 4.640 0.000 0.000 0.229 288 D C -0.118 176.074 176.300 -0.180 0.000 1.202 288 D CA -0.326 53.590 54.000 -0.140 0.000 0.828 288 D CB -0.457 40.264 40.800 -0.130 0.000 1.008 288 D HN 0.069 nan 8.370 nan 0.000 0.493 289 V N 1.316 121.098 119.914 -0.220 0.000 2.740 289 V HA 0.385 4.505 4.120 0.000 0.000 0.303 289 V C 0.338 176.287 176.094 -0.243 0.000 1.054 289 V CA 0.704 62.843 62.300 -0.268 0.000 1.106 289 V CB 0.892 32.441 31.823 -0.455 0.000 0.957 289 V HN 0.613 nan 8.190 nan 0.000 0.486 290 T N 3.138 117.579 114.554 -0.189 0.000 2.804 290 T HA 0.479 4.829 4.350 0.000 0.000 0.290 290 T C -0.615 174.018 174.700 -0.113 0.000 1.099 290 T CA -0.887 61.129 62.100 -0.139 0.000 1.011 290 T CB 1.623 70.427 68.868 -0.105 0.000 1.291 290 T HN 0.626 nan 8.240 nan 0.000 0.523 291 K N 1.888 122.241 120.400 -0.079 0.000 2.606 291 K HA 0.433 4.753 4.320 0.000 0.000 0.196 291 K C -2.597 173.970 176.600 -0.055 0.000 1.048 291 K CA -1.710 54.544 56.287 -0.054 0.000 1.017 291 K CB 0.173 32.658 32.500 -0.025 0.000 1.413 291 K HN 0.402 nan 8.250 nan 0.000 0.568 292 P HA 0.027 nan 4.420 nan 0.000 0.274 292 P C -0.906 176.359 177.300 -0.058 0.000 1.237 292 P CA -0.685 62.376 63.100 -0.066 0.000 0.793 292 P CB 0.858 32.509 31.700 -0.082 0.000 0.977 293 V N -0.725 119.172 119.914 -0.028 0.000 2.398 293 V HA 0.605 4.725 4.120 0.000 0.000 0.286 293 V C -2.049 174.051 176.094 0.012 0.000 1.026 293 V CA -1.965 60.329 62.300 -0.009 0.000 0.868 293 V CB 0.773 32.599 31.823 0.005 0.000 0.982 293 V HN 0.493 nan 8.190 nan 0.000 0.443 294 P HA 0.297 nan 4.420 nan 0.000 0.278 294 P C -1.155 176.232 177.300 0.144 0.000 1.258 294 P CA -0.223 62.926 63.100 0.081 0.000 0.811 294 P CB 0.885 32.575 31.700 -0.017 0.000 1.063 295 H N 1.467 120.618 119.070 0.136 0.000 2.761 295 H HA 0.400 4.956 4.556 0.000 0.000 0.284 295 H C -0.669 174.764 175.328 0.175 0.000 1.105 295 H CA -0.264 55.853 56.048 0.114 0.000 1.352 295 H CB -0.663 29.156 29.762 0.094 0.000 1.423 295 H HN 0.189 nan 8.280 nan 0.000 0.464 296 L N 5.744 126.842 121.223 -0.208 0.000 2.322 296 L HA 0.514 4.854 4.340 0.000 0.000 0.279 296 L C 0.232 176.934 176.870 -0.280 0.000 1.036 296 L CA -0.817 53.931 54.840 -0.153 0.000 0.807 296 L CB 1.543 43.554 42.059 -0.080 0.000 1.226 296 L HN 0.583 nan 8.230 nan 0.000 0.433 297 R N 4.004 124.411 120.500 -0.155 0.000 2.275 297 R HA 0.575 4.915 4.340 0.000 0.000 0.326 297 R C -0.800 175.485 176.300 -0.025 0.000 0.973 297 R CA -0.436 55.600 56.100 -0.107 0.000 0.854 297 R CB 1.136 31.400 30.300 -0.060 0.000 1.156 297 R HN 0.502 nan 8.270 nan 0.000 0.487 298 L N 0.000 121.208 121.223 -0.025 0.000 2.949 298 L HA 0.000 4.340 4.340 0.000 0.000 0.249 298 L CA 0.000 54.848 54.840 0.013 0.000 0.813 298 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502