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 2qvc_1_B DATA FIRST_RESID 32 DATA SEQUENCE LTIGVIGKSV HPYWSQVEQG VKAAGKALGV DTKFFVPQKE DINAQLQXLE DATA SEQUENCE SFIAEGVNGI AIAPSDPTAV IPTIKKALEX GIPVVTLDTD SPDSGRYVYI DATA SEQUENCE GTDNYQAGYT AGLIXKELLG GKGKVVIGTG SLTAXNSLQR IQGFKDAIKD DATA SEQUENCE SEIEIVDILN DEEDGARAVS LAEAALNAHP DLDAFFGVYA YNGPAQALVV DATA SEQUENCE KNAGKVGKVK IVCFDTTPDI LQYVKEGVIQ ATXGQRPYXX GYLSVTVLYL DATA SEQUENCE XNKIGVQNTL XXLPKVKVDG KVDYVIDTGV DVVTPENLDE YLKKXEELGI DATA SEQUENCE PI 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.875 176.870 0.009 0.000 1.165 32 L CA 0.000 54.857 54.840 0.028 0.000 0.813 32 L CB 0.000 42.103 42.059 0.073 0.000 0.961 33 T N 3.599 118.146 114.554 -0.013 0.000 2.879 33 T HA 0.625 4.976 4.350 0.002 0.000 0.290 33 T C -0.651 174.003 174.700 -0.075 0.000 0.993 33 T CA -0.464 61.606 62.100 -0.050 0.000 0.975 33 T CB 1.936 70.761 68.868 -0.071 0.000 0.981 33 T HN 0.170 nan 8.240 nan 0.000 0.439 34 I N 2.751 123.267 120.570 -0.089 0.000 2.404 34 I HA 0.538 4.709 4.170 0.002 0.000 0.293 34 I C 0.774 176.771 176.117 -0.200 0.000 0.992 34 I CA -0.577 60.664 61.300 -0.098 0.000 1.149 34 I CB 1.409 39.389 38.000 -0.034 0.000 1.315 34 I HN 0.777 nan 8.210 nan 0.000 0.446 35 G N 5.626 114.249 108.800 -0.294 0.000 2.372 35 G HA2 0.602 4.563 3.960 0.002 0.000 0.323 35 G HA3 0.602 4.563 3.960 0.002 0.000 0.323 35 G C -1.013 173.832 174.900 -0.093 0.000 1.152 35 G CA -0.293 44.473 45.100 -0.556 0.000 0.906 35 G HN 0.321 nan 8.290 nan 0.000 0.460 36 V N 3.272 123.226 119.914 0.067 0.000 2.540 36 V HA 0.484 4.605 4.120 0.002 0.000 0.302 36 V C -0.274 175.854 176.094 0.056 0.000 1.035 36 V CA -0.636 61.748 62.300 0.140 0.000 0.873 36 V CB 1.722 33.685 31.823 0.233 0.000 0.992 36 V HN 0.657 nan 8.190 nan 0.000 0.428 37 I N 3.700 124.291 120.570 0.035 0.000 2.382 37 I HA 0.612 4.783 4.170 0.002 0.000 0.286 37 I C 0.850 176.785 176.117 -0.302 0.000 1.002 37 I CA -0.121 61.124 61.300 -0.092 0.000 1.135 37 I CB 1.759 39.789 38.000 0.050 0.000 1.288 37 I HN 0.755 nan 8.210 nan 0.000 0.448 38 G N 4.524 112.898 108.800 -0.711 0.000 2.531 38 G HA2 0.410 4.371 3.960 0.002 0.000 0.281 38 G HA3 0.410 4.371 3.960 0.002 0.000 0.281 38 G C 0.375 174.566 174.900 -1.182 0.000 1.382 38 G CA -0.356 43.916 45.100 -1.380 0.000 1.045 38 G HN 0.607 nan 8.290 nan 0.000 0.533 39 K N -1.114 118.328 120.400 -1.598 0.000 2.399 39 K HA 0.239 4.560 4.320 0.002 0.000 0.196 39 K C 0.437 176.751 176.600 -0.477 0.000 1.103 39 K CA 0.588 56.470 56.287 -0.676 0.000 0.986 39 K CB 0.766 33.136 32.500 -0.217 0.000 0.952 39 K HN 0.526 nan 8.250 nan 0.000 0.541 40 S N -1.002 114.333 115.700 -0.608 0.000 2.636 40 S HA 0.078 4.549 4.470 0.002 0.000 0.266 40 S C 0.402 175.021 174.600 0.030 0.000 1.147 40 S CA -0.582 57.536 58.200 -0.136 0.000 0.815 40 S CB 0.984 64.300 63.200 0.194 0.000 1.119 40 S HN -0.080 nan 8.310 nan 0.000 0.470 41 V N -0.791 119.216 119.914 0.155 0.000 3.592 41 V HA 0.234 4.355 4.120 0.002 0.000 0.272 41 V C 1.114 177.378 176.094 0.283 0.000 1.228 41 V CA 0.544 62.962 62.300 0.197 0.000 1.173 41 V CB -1.773 30.125 31.823 0.125 0.000 0.873 41 V HN 0.938 nan 8.190 nan 0.000 0.476 42 H N 2.065 121.301 119.070 0.276 0.000 2.948 42 H HA 0.106 4.663 4.556 0.002 0.000 0.351 42 H C -1.683 173.731 175.328 0.144 0.000 1.079 42 H CA -0.700 55.379 56.048 0.052 0.000 1.407 42 H CB 1.650 31.267 29.762 -0.242 0.000 1.373 42 H HN 0.142 nan 8.280 nan 0.000 0.605 43 P HA -0.157 nan 4.420 nan 0.000 0.223 43 P C 1.072 178.511 177.300 0.231 0.000 1.144 43 P CA 1.084 64.228 63.100 0.073 0.000 0.783 43 P CB -0.258 31.403 31.700 -0.065 0.000 0.771 44 Y N -1.445 119.033 120.300 0.296 0.000 2.224 44 Y HA -0.184 4.366 4.550 0.001 0.000 0.289 44 Y C 1.684 177.485 175.900 -0.165 0.000 1.146 44 Y CA 1.493 59.577 58.100 -0.027 0.000 1.182 44 Y CB -0.743 37.553 38.460 -0.274 0.000 0.983 44 Y HN -0.077 nan 8.280 nan 0.000 0.524 45 W N -0.360 121.112 121.300 0.287 0.000 2.678 45 W HA -0.018 4.642 4.660 0.001 0.000 0.256 45 W C 2.627 179.194 176.519 0.081 0.000 1.280 45 W CA 1.050 58.529 57.345 0.222 0.000 1.345 45 W CB -0.268 29.395 29.460 0.339 0.000 1.118 45 W HN -0.075 nan 8.180 nan 0.000 0.629 46 S N 0.062 115.873 115.700 0.185 0.000 2.383 46 S HA -0.203 4.268 4.470 0.002 0.000 0.227 46 S C 1.702 176.270 174.600 -0.053 0.000 1.026 46 S CA 1.234 59.452 58.200 0.031 0.000 0.981 46 S CB -0.252 62.970 63.200 0.037 0.000 0.818 46 S HN 0.376 nan 8.310 nan 0.000 0.472 47 Q N 0.391 120.150 119.800 -0.067 0.000 2.050 47 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 47 Q C 2.278 178.219 176.000 -0.099 0.000 0.980 47 Q CA 1.457 57.217 55.803 -0.072 0.000 0.840 47 Q CB -0.400 28.246 28.738 -0.154 0.000 0.898 47 Q HN 0.358 nan 8.270 nan 0.000 0.424 48 V N 1.281 121.071 119.914 -0.208 0.000 2.332 48 V HA -0.301 3.820 4.120 0.002 0.000 0.248 48 V C 2.198 178.222 176.094 -0.117 0.000 1.055 48 V CA 2.238 64.457 62.300 -0.135 0.000 1.038 48 V CB -0.606 31.218 31.823 0.003 0.000 0.651 48 V HN 0.437 nan 8.190 nan 0.000 0.450 49 E N -0.264 119.752 120.200 -0.306 0.000 2.106 49 E HA -0.261 4.090 4.350 0.002 0.000 0.192 49 E C 2.258 178.648 176.600 -0.350 0.000 0.984 49 E CA 1.274 57.250 56.400 -0.706 0.000 0.806 49 E CB -0.096 28.858 29.700 -1.244 0.000 0.750 49 E HN 0.691 nan 8.360 nan 0.000 0.458 50 Q N -0.385 119.306 119.800 -0.182 0.000 2.124 50 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 50 Q C 2.206 178.129 176.000 -0.129 0.000 0.977 50 Q CA 1.192 56.971 55.803 -0.041 0.000 0.850 50 Q CB -0.153 28.677 28.738 0.154 0.000 0.901 50 Q HN 0.416 nan 8.270 nan 0.000 0.429 51 G N 0.296 108.867 108.800 -0.381 0.000 2.404 51 G HA2 -0.199 3.762 3.960 0.002 0.000 0.215 51 G HA3 -0.199 3.762 3.960 0.002 0.000 0.215 51 G C 1.518 176.154 174.900 -0.439 0.000 1.174 51 G CA 0.775 45.399 45.100 -0.793 0.000 0.780 51 G HN 0.206 nan 8.290 nan 0.000 0.537 52 V N 0.979 120.729 119.914 -0.274 0.000 2.392 52 V HA -0.156 3.965 4.120 0.002 0.000 0.249 52 V C 2.824 178.787 176.094 -0.219 0.000 1.059 52 V CA 1.924 64.112 62.300 -0.186 0.000 1.051 52 V CB -0.297 31.514 31.823 -0.021 0.000 0.658 52 V HN 0.215 nan 8.190 nan 0.000 0.455 53 K N 0.255 120.534 120.400 -0.202 0.000 2.116 53 K HA 0.091 4.412 4.320 0.002 0.000 0.203 53 K C 2.298 178.792 176.600 -0.176 0.000 1.052 53 K CA 1.363 57.557 56.287 -0.155 0.000 0.952 53 K CB -0.643 31.790 32.500 -0.112 0.000 0.729 53 K HN 0.463 nan 8.250 nan 0.000 0.446 54 A N 1.619 124.326 122.820 -0.190 0.000 1.898 54 A HA -0.060 4.260 4.320 0.002 0.000 0.216 54 A C 2.414 179.753 177.584 -0.408 0.000 1.181 54 A CA 1.981 53.935 52.037 -0.138 0.000 0.620 54 A CB -0.549 18.520 19.000 0.116 0.000 0.819 54 A HN 0.276 nan 8.150 nan 0.000 0.442 55 A N -0.445 121.847 122.820 -0.881 0.000 1.873 55 A HA 0.162 4.483 4.320 0.002 0.000 0.215 55 A C 2.434 179.699 177.584 -0.532 0.000 1.186 55 A CA 1.868 53.217 52.037 -1.146 0.000 0.616 55 A CB -1.439 16.824 19.000 -1.230 0.000 0.823 55 A HN 0.718 nan 8.150 nan 0.000 0.442 56 G N -0.197 108.380 108.800 -0.371 0.000 2.446 56 G HA2 -0.318 3.643 3.960 0.002 0.000 0.217 56 G HA3 -0.318 3.643 3.960 0.002 0.000 0.217 56 G C 1.661 176.435 174.900 -0.209 0.000 1.168 56 G CA 1.347 46.300 45.100 -0.245 0.000 0.771 56 G HN 0.600 nan 8.290 nan 0.000 0.551 57 K N 0.571 120.865 120.400 -0.177 0.000 2.057 57 K HA 0.038 4.359 4.320 0.002 0.000 0.207 57 K C 2.709 179.238 176.600 -0.118 0.000 1.049 57 K CA 1.347 57.563 56.287 -0.119 0.000 0.931 57 K CB -0.307 32.144 32.500 -0.081 0.000 0.714 57 K HN 0.226 nan 8.250 nan 0.000 0.440 58 A N 0.606 123.341 122.820 -0.142 0.000 2.014 58 A HA -0.005 4.316 4.320 0.002 0.000 0.218 58 A C 1.865 179.352 177.584 -0.161 0.000 1.163 58 A CA 0.930 52.907 52.037 -0.101 0.000 0.652 58 A CB -0.197 18.785 19.000 -0.030 0.000 0.808 58 A HN 0.324 nan 8.150 nan 0.000 0.449 59 L N -1.635 119.422 121.223 -0.276 0.000 2.554 59 L HA 0.264 4.605 4.340 0.002 0.000 0.225 59 L C 1.446 178.110 176.870 -0.345 0.000 1.104 59 L CA 0.498 55.069 54.840 -0.449 0.000 0.866 59 L CB 0.079 41.651 42.059 -0.812 0.000 1.047 59 L HN 0.519 nan 8.230 nan 0.000 0.468 60 G N 1.013 109.692 108.800 -0.202 0.000 2.182 60 G HA2 -0.209 3.752 3.960 0.002 0.000 0.248 60 G HA3 -0.209 3.752 3.960 0.002 0.000 0.248 60 G C -0.211 174.639 174.900 -0.084 0.000 1.042 60 G CA 0.043 45.078 45.100 -0.109 0.000 0.775 60 G HN 0.096 nan 8.290 nan 0.000 0.501 61 V N 0.397 120.239 119.914 -0.119 0.000 2.628 61 V HA 0.498 4.619 4.120 0.002 0.000 0.306 61 V C -0.147 175.908 176.094 -0.065 0.000 1.045 61 V CA -1.165 61.095 62.300 -0.067 0.000 0.905 61 V CB 1.940 33.722 31.823 -0.069 0.000 0.997 61 V HN 0.268 nan 8.190 nan 0.000 0.436 62 D N 2.552 122.928 120.400 -0.041 0.000 2.302 62 D HA 0.478 5.119 4.640 0.002 0.000 0.248 62 D C 0.146 176.414 176.300 -0.053 0.000 1.094 62 D CA 0.168 54.142 54.000 -0.043 0.000 0.897 62 D CB 1.763 42.544 40.800 -0.032 0.000 1.200 62 D HN 0.747 nan 8.370 nan 0.000 0.429 63 T N -0.934 113.592 114.554 -0.046 0.000 2.861 63 T HA 0.503 4.854 4.350 0.002 0.000 0.287 63 T C -0.332 174.363 174.700 -0.008 0.000 1.003 63 T CA -1.133 60.944 62.100 -0.039 0.000 0.977 63 T CB 2.029 70.884 68.868 -0.021 0.000 0.996 63 T HN -0.047 nan 8.240 nan 0.000 0.448 64 K N 2.276 122.642 120.400 -0.057 0.000 2.206 64 K HA 0.597 4.918 4.320 0.002 0.000 0.264 64 K C -1.533 175.180 176.600 0.188 0.000 0.967 64 K CA -0.756 55.531 56.287 -0.001 0.000 0.844 64 K CB 1.843 34.172 32.500 -0.285 0.000 1.099 64 K HN 0.748 nan 8.250 nan 0.000 0.441 65 F N 3.112 123.161 119.950 0.165 0.000 2.529 65 F HA 0.537 5.065 4.527 0.001 0.000 0.320 65 F C -1.410 174.588 175.800 0.329 0.000 1.118 65 F CA -1.278 56.855 58.000 0.221 0.000 0.915 65 F CB 1.097 40.176 39.000 0.132 0.000 1.161 65 F HN 0.446 nan 8.300 nan 0.000 0.445 66 F N 6.782 126.485 119.950 -0.410 0.000 2.569 66 F HA 0.732 5.260 4.527 0.002 0.000 0.312 66 F C -1.791 173.720 175.800 -0.481 0.000 1.109 66 F CA -0.943 56.889 58.000 -0.281 0.000 0.919 66 F CB 1.736 40.630 39.000 -0.176 0.000 1.211 66 F HN 0.363 nan 8.300 nan 0.000 0.446 67 V N 4.324 123.444 119.914 -1.324 0.000 2.711 67 V HA 0.681 4.802 4.120 0.002 0.000 0.304 67 V C -2.887 172.484 176.094 -1.205 0.000 1.097 67 V CA -1.666 59.930 62.300 -1.173 0.000 0.906 67 V CB 1.494 32.987 31.823 -0.550 0.000 1.015 67 V HN 0.674 nan 8.190 nan 0.000 0.427 68 P HA 0.277 nan 4.420 nan 0.000 0.276 68 P C 0.246 177.407 177.300 -0.232 0.000 1.261 68 P CA -0.139 62.689 63.100 -0.453 0.000 0.800 68 P CB 1.675 33.250 31.700 -0.208 0.000 1.066 69 Q N 0.867 120.609 119.800 -0.096 0.000 2.061 69 Q HA -0.160 4.181 4.340 0.002 0.000 0.204 69 Q C 0.811 176.802 176.000 -0.014 0.000 0.984 69 Q CA 1.859 57.642 55.803 -0.032 0.000 0.846 69 Q CB -0.130 28.603 28.738 -0.007 0.000 0.902 69 Q HN 0.579 nan 8.270 nan 0.000 0.421 70 K N -1.449 118.927 120.400 -0.039 0.000 2.213 70 K HA 0.338 4.659 4.320 0.002 0.000 0.254 70 K C -0.932 175.642 176.600 -0.044 0.000 1.062 70 K CA -0.939 55.326 56.287 -0.036 0.000 0.884 70 K CB 0.370 32.831 32.500 -0.065 0.000 1.437 70 K HN -0.056 nan 8.250 nan 0.000 0.464 71 E N 0.824 121.010 120.200 -0.024 0.000 2.558 71 E HA -0.124 4.227 4.350 0.002 0.000 0.255 71 E C -1.058 175.527 176.600 -0.025 0.000 0.968 71 E CA 0.617 57.007 56.400 -0.016 0.000 0.939 71 E CB 0.313 30.020 29.700 0.011 0.000 0.921 71 E HN 0.525 nan 8.360 nan 0.000 0.477 72 D N 6.116 126.500 120.400 -0.027 0.000 2.445 72 D HA 0.047 4.688 4.640 0.002 0.000 0.236 72 D C 0.627 176.927 176.300 -0.001 0.000 1.315 72 D CA -0.494 53.500 54.000 -0.010 0.000 0.924 72 D CB 0.377 41.178 40.800 0.002 0.000 1.447 72 D HN 0.418 nan 8.370 nan 0.000 0.532 73 I N 2.302 122.869 120.570 -0.005 0.000 2.264 73 I HA -0.216 3.955 4.170 0.002 0.000 0.248 73 I C 1.537 177.649 176.117 -0.009 0.000 1.111 73 I CA 1.089 62.386 61.300 -0.006 0.000 1.382 73 I CB -0.279 37.717 38.000 -0.007 0.000 1.060 73 I HN 0.357 nan 8.210 nan 0.000 0.418 74 N N 1.092 119.785 118.700 -0.011 0.000 2.188 74 N HA -0.095 4.646 4.740 0.002 0.000 0.184 74 N C 1.847 177.340 175.510 -0.029 0.000 1.018 74 N CA 1.476 54.513 53.050 -0.022 0.000 0.858 74 N CB -0.205 38.269 38.487 -0.021 0.000 0.989 74 N HN 0.388 nan 8.380 nan 0.000 0.426 75 A N 1.315 124.138 122.820 0.006 0.000 1.898 75 A HA -0.136 4.185 4.320 0.002 0.000 0.216 75 A C 2.164 179.752 177.584 0.006 0.000 1.181 75 A CA 1.059 53.112 52.037 0.027 0.000 0.620 75 A CB -0.475 18.635 19.000 0.183 0.000 0.819 75 A HN 0.295 nan 8.150 nan 0.000 0.442 76 Q N -0.433 119.406 119.800 0.064 0.000 2.061 76 Q HA -0.140 4.201 4.340 0.002 0.000 0.204 76 Q C 2.107 178.058 176.000 -0.082 0.000 0.984 76 Q CA 1.534 57.356 55.803 0.032 0.000 0.846 76 Q CB -0.354 28.392 28.738 0.013 0.000 0.902 76 Q HN 0.680 nan 8.270 nan 0.000 0.421 77 L N 0.507 121.686 121.223 -0.072 0.000 2.046 77 L HA -0.155 4.186 4.340 0.002 0.000 0.208 77 L C 1.930 178.717 176.870 -0.138 0.000 1.077 77 L CA 0.659 55.446 54.840 -0.087 0.000 0.747 77 L CB -0.435 41.590 42.059 -0.058 0.000 0.896 77 L HN 0.320 nan 8.230 nan 0.000 0.432 81 E N 0.514 120.625 120.200 -0.149 0.000 2.118 81 E HA -0.138 4.213 4.350 0.002 0.000 0.195 81 E C 1.850 178.402 176.600 -0.081 0.000 0.992 81 E CA 1.738 58.083 56.400 -0.092 0.000 0.804 81 E CB -0.117 29.526 29.700 -0.094 0.000 0.741 81 E HN 0.722 nan 8.360 nan 0.000 0.458 82 S N 0.595 116.201 115.700 -0.155 0.000 2.387 82 S HA -0.075 4.396 4.470 0.002 0.000 0.226 82 S C 1.935 176.576 174.600 0.068 0.000 1.026 82 S CA 0.520 58.665 58.200 -0.092 0.000 0.972 82 S CB -0.453 62.644 63.200 -0.172 0.000 0.814 82 S HN 0.049 nan 8.310 nan 0.000 0.477 83 F N 2.151 122.061 119.950 -0.067 0.000 2.171 83 F HA 0.132 4.660 4.527 0.001 0.000 0.300 83 F C 2.168 177.952 175.800 -0.026 0.000 1.090 83 F CA -0.403 57.572 58.000 -0.041 0.000 1.293 83 F CB -1.000 37.978 39.000 -0.036 0.000 1.013 83 F HN 0.188 nan 8.300 nan 0.000 0.486 84 I N -0.324 120.345 120.570 0.165 0.000 2.202 84 I HA -0.280 3.891 4.170 0.002 0.000 0.242 84 I C 2.616 178.768 176.117 0.058 0.000 1.091 84 I CA 1.248 62.600 61.300 0.087 0.000 1.368 84 I CB -0.825 37.202 38.000 0.046 0.000 1.058 84 I HN 0.037 nan 8.210 nan 0.000 0.410 85 A N 0.475 123.322 122.820 0.044 0.000 1.933 85 A HA -0.217 4.104 4.320 0.002 0.000 0.218 85 A C 2.078 179.684 177.584 0.036 0.000 1.175 85 A CA 1.594 53.647 52.037 0.027 0.000 0.628 85 A CB -0.596 18.410 19.000 0.010 0.000 0.814 85 A HN 0.450 nan 8.150 nan 0.000 0.444 86 E N -1.022 119.215 120.200 0.061 0.000 2.516 86 E HA 0.224 4.575 4.350 0.002 0.000 0.199 86 E C 0.936 177.559 176.600 0.037 0.000 1.069 86 E CA 0.229 56.662 56.400 0.055 0.000 0.876 86 E CB -0.307 29.447 29.700 0.089 0.000 0.843 86 E HN 0.726 nan 8.360 nan 0.000 0.530 87 G N 1.720 110.543 108.800 0.038 0.000 2.323 87 G HA2 -0.294 3.667 3.960 0.002 0.000 0.292 87 G HA3 -0.294 3.667 3.960 0.002 0.000 0.292 87 G C 0.494 175.399 174.900 0.008 0.000 1.040 87 G CA 0.286 45.400 45.100 0.023 0.000 0.942 87 G HN 0.292 nan 8.290 nan 0.000 0.506 88 V N -2.663 117.251 119.914 0.000 0.000 3.237 88 V HA 0.357 4.478 4.120 0.002 0.000 0.305 88 V C 1.239 177.323 176.094 -0.016 0.000 1.096 88 V CA 0.165 62.440 62.300 -0.041 0.000 1.130 88 V CB 0.956 32.708 31.823 -0.120 0.000 1.048 88 V HN 0.264 nan 8.190 nan 0.000 0.484 89 N N 1.603 120.291 118.700 -0.020 0.000 2.280 89 N HA 0.299 5.040 4.740 0.002 0.000 0.192 89 N C 0.449 175.967 175.510 0.013 0.000 1.109 89 N CA 0.950 54.000 53.050 -0.000 0.000 0.855 89 N CB 1.104 39.591 38.487 -0.001 0.000 0.974 89 N HN 1.054 nan 8.380 nan 0.000 0.482 90 G N 0.454 109.257 108.800 0.005 0.000 2.596 90 G HA2 0.538 4.499 3.960 0.002 0.000 0.296 90 G HA3 0.538 4.499 3.960 0.002 0.000 0.296 90 G C -1.701 173.209 174.900 0.017 0.000 1.513 90 G CA -0.591 44.527 45.100 0.029 0.000 0.851 90 G HN 0.003 nan 8.290 nan 0.000 0.548 91 I N 0.770 121.373 120.570 0.055 0.000 2.569 91 I HA 0.650 4.821 4.170 0.002 0.000 0.290 91 I C 0.053 176.228 176.117 0.098 0.000 1.088 91 I CA -1.044 60.303 61.300 0.078 0.000 1.047 91 I CB 2.408 40.477 38.000 0.115 0.000 1.237 91 I HN 0.731 nan 8.210 nan 0.000 0.421 92 A N 7.509 130.398 122.820 0.114 0.000 2.311 92 A HA 0.817 5.138 4.320 0.002 0.000 0.306 92 A C -1.081 176.593 177.584 0.149 0.000 1.189 92 A CA -0.425 51.692 52.037 0.133 0.000 0.791 92 A CB 1.077 20.159 19.000 0.136 0.000 1.172 92 A HN 0.731 nan 8.150 nan 0.000 0.481 93 I N 1.883 122.541 120.570 0.147 0.000 2.608 93 I HA 0.717 4.888 4.170 0.002 0.000 0.295 93 I C -0.057 176.159 176.117 0.165 0.000 1.049 93 I CA -0.890 60.489 61.300 0.132 0.000 1.063 93 I CB 2.146 40.203 38.000 0.094 0.000 1.248 93 I HN 0.627 nan 8.210 nan 0.000 0.424 94 A N 8.625 131.537 122.820 0.153 0.000 2.937 94 A HA 0.543 4.864 4.320 0.002 0.000 0.338 94 A C -2.601 175.047 177.584 0.106 0.000 1.273 94 A CA -1.562 50.603 52.037 0.214 0.000 0.937 94 A CB -0.419 18.822 19.000 0.402 0.000 1.133 94 A HN 0.431 nan 8.150 nan 0.000 0.491 95 P HA 0.041 nan 4.420 nan 0.000 0.267 95 P C 0.579 177.911 177.300 0.054 0.000 1.209 95 P CA 0.460 63.590 63.100 0.050 0.000 0.763 95 P CB 1.191 32.917 31.700 0.043 0.000 0.816 96 S N 1.189 116.909 115.700 0.033 0.000 2.555 96 S HA -0.038 4.433 4.470 0.002 0.000 0.230 96 S C 0.650 175.272 174.600 0.037 0.000 0.978 96 S CA 0.819 59.047 58.200 0.047 0.000 0.934 96 S CB -0.297 62.919 63.200 0.026 0.000 0.766 96 S HN 0.599 nan 8.310 nan 0.000 0.533 97 D N 0.048 120.463 120.400 0.025 0.000 2.478 97 D HA 0.169 4.809 4.640 0.002 0.000 0.240 97 D C -2.256 174.052 176.300 0.013 0.000 1.364 97 D CA -1.584 52.425 54.000 0.016 0.000 0.987 97 D CB 1.892 42.696 40.800 0.006 0.000 1.328 97 D HN -0.081 nan 8.370 nan 0.000 0.584 98 P HA -0.113 nan 4.420 nan 0.000 0.218 98 P C 1.158 178.459 177.300 0.002 0.000 1.148 98 P CA 1.040 64.144 63.100 0.007 0.000 0.822 98 P CB 0.523 32.223 31.700 0.000 0.000 0.784 99 T N -0.119 114.435 114.554 0.000 0.000 2.894 99 T HA 0.133 4.484 4.350 0.002 0.000 0.258 99 T C 2.113 176.811 174.700 -0.004 0.000 1.043 99 T CA 1.063 63.161 62.100 -0.003 0.000 1.141 99 T CB -0.707 68.159 68.868 -0.004 0.000 0.873 99 T HN 0.045 nan 8.240 nan 0.000 0.449 100 A N 1.669 124.486 122.820 -0.004 0.000 2.024 100 A HA -0.058 4.263 4.320 0.002 0.000 0.220 100 A C 2.416 179.995 177.584 -0.009 0.000 1.164 100 A CA 1.722 53.755 52.037 -0.007 0.000 0.643 100 A CB -0.852 18.143 19.000 -0.007 0.000 0.806 100 A HN 0.515 nan 8.150 nan 0.000 0.451 101 V N -3.012 116.899 119.914 -0.006 0.000 3.649 101 V HA 0.108 4.229 4.120 0.002 0.000 0.275 101 V C 1.854 177.943 176.094 -0.008 0.000 1.281 101 V CA 0.656 62.952 62.300 -0.007 0.000 1.143 101 V CB -0.828 30.996 31.823 0.001 0.000 0.892 101 V HN 0.460 nan 8.190 nan 0.000 0.441 102 I N 1.008 121.573 120.570 -0.008 0.000 2.127 102 I HA -0.113 4.058 4.170 0.002 0.000 0.241 102 I C 0.108 176.217 176.117 -0.013 0.000 1.075 102 I CA 1.902 63.196 61.300 -0.011 0.000 1.334 102 I CB -1.586 36.408 38.000 -0.009 0.000 1.040 102 I HN 0.356 nan 8.210 nan 0.000 0.405 103 P HA -0.137 nan 4.420 nan 0.000 0.215 103 P C 1.620 178.911 177.300 -0.014 0.000 1.153 103 P CA 1.672 64.765 63.100 -0.012 0.000 0.853 103 P CB -0.135 31.558 31.700 -0.012 0.000 0.788 104 T N -0.663 113.882 114.554 -0.015 0.000 2.812 104 T HA -0.039 4.311 4.350 0.002 0.000 0.264 104 T C 1.787 176.480 174.700 -0.012 0.000 1.042 104 T CA 0.905 62.996 62.100 -0.016 0.000 1.140 104 T CB -0.804 68.051 68.868 -0.022 0.000 0.870 104 T HN 0.068 nan 8.240 nan 0.000 0.445 105 I N 0.746 121.307 120.570 -0.014 0.000 2.286 105 I HA -0.161 4.010 4.170 0.002 0.000 0.248 105 I C 2.561 178.658 176.117 -0.034 0.000 1.115 105 I CA 1.034 62.321 61.300 -0.021 0.000 1.392 105 I CB -0.271 37.714 38.000 -0.025 0.000 1.065 105 I HN 0.098 nan 8.210 nan 0.000 0.418 106 K N 1.007 121.389 120.400 -0.030 0.000 2.057 106 K HA -0.216 4.105 4.320 0.002 0.000 0.207 106 K C 2.026 178.616 176.600 -0.017 0.000 1.049 106 K CA 1.280 57.550 56.287 -0.028 0.000 0.931 106 K CB -0.390 32.099 32.500 -0.019 0.000 0.714 106 K HN 0.312 nan 8.250 nan 0.000 0.440 107 K N 0.745 121.138 120.400 -0.011 0.000 2.057 107 K HA -0.084 4.237 4.320 0.002 0.000 0.207 107 K C 2.092 178.692 176.600 0.001 0.000 1.049 107 K CA 1.166 57.451 56.287 -0.004 0.000 0.931 107 K CB -0.065 32.432 32.500 -0.005 0.000 0.714 107 K HN 0.073 nan 8.250 nan 0.000 0.440 108 A N 1.361 124.181 122.820 0.001 0.000 1.883 108 A HA -0.154 4.167 4.320 0.002 0.000 0.217 108 A C 2.117 179.707 177.584 0.011 0.000 1.186 108 A CA 1.485 53.529 52.037 0.011 0.000 0.624 108 A CB -0.720 18.290 19.000 0.016 0.000 0.822 108 A HN 0.321 nan 8.150 nan 0.000 0.444 109 L N -0.372 120.844 121.223 -0.011 0.000 2.083 109 L HA -0.111 4.230 4.340 0.002 0.000 0.209 109 L C 1.846 178.731 176.870 0.024 0.000 1.083 109 L CA 0.792 55.629 54.840 -0.006 0.000 0.752 109 L CB -0.502 41.516 42.059 -0.069 0.000 0.899 109 L HN 0.514 nan 8.230 nan 0.000 0.433 113 I N 2.270 122.875 120.570 0.058 0.000 2.306 113 I HA 0.289 4.460 4.170 0.002 0.000 0.288 113 I C -2.300 173.871 176.117 0.090 0.000 1.036 113 I CA -2.172 59.164 61.300 0.061 0.000 1.221 113 I CB 1.746 39.774 38.000 0.046 0.000 1.385 113 I HN -0.153 nan 8.210 nan 0.000 0.472 114 P HA 0.061 nan 4.420 nan 0.000 0.266 114 P C -0.813 176.567 177.300 0.133 0.000 1.195 114 P CA 0.032 63.283 63.100 0.252 0.000 0.768 114 P CB 0.724 32.576 31.700 0.253 0.000 0.838 115 V N 3.480 123.427 119.914 0.055 0.000 2.709 115 V HA 0.567 4.688 4.120 0.002 0.000 0.308 115 V C 0.185 176.305 176.094 0.044 0.000 1.062 115 V CA -0.663 61.648 62.300 0.017 0.000 0.901 115 V CB 2.155 33.947 31.823 -0.053 0.000 1.003 115 V HN 0.460 nan 8.190 nan 0.000 0.425 116 V N 0.946 120.919 119.914 0.098 0.000 3.102 116 V HA 0.983 5.104 4.120 0.002 0.000 0.312 116 V C -0.215 175.967 176.094 0.147 0.000 1.135 116 V CA -0.517 61.863 62.300 0.134 0.000 1.022 116 V CB 2.183 34.094 31.823 0.147 0.000 1.056 116 V HN 0.954 nan 8.190 nan 0.000 0.436 117 T N 1.094 115.769 114.554 0.202 0.000 2.932 117 T HA 0.872 5.223 4.350 0.002 0.000 0.289 117 T C -0.518 174.360 174.700 0.296 0.000 1.039 117 T CA -0.609 61.645 62.100 0.257 0.000 1.024 117 T CB 1.641 70.685 68.868 0.293 0.000 1.090 117 T HN 1.774 nan 8.240 nan 0.000 0.496 118 L N -0.758 120.655 121.223 0.317 0.000 2.424 118 L HA 0.803 5.143 4.340 0.002 0.000 0.258 118 L C 0.092 177.200 176.870 0.395 0.000 0.995 118 L CA -0.874 54.123 54.840 0.263 0.000 0.821 118 L CB 1.780 43.958 42.059 0.197 0.000 1.383 118 L HN 0.841 nan 8.230 nan 0.000 0.410 119 D N -0.441 120.169 120.400 0.349 0.000 2.719 119 D HA -0.256 4.385 4.640 0.002 0.000 0.170 119 D C 0.204 176.739 176.300 0.391 0.000 1.631 119 D CA 2.462 56.672 54.000 0.350 0.000 1.883 119 D CB -0.655 40.361 40.800 0.361 0.000 1.378 119 D HN 1.191 nan 8.370 nan 0.000 0.448 120 T N -0.677 114.120 114.554 0.406 0.000 3.012 120 T HA 0.459 4.810 4.350 0.002 0.000 0.330 120 T C -1.741 173.016 174.700 0.094 0.000 1.321 120 T CA -0.346 61.867 62.100 0.189 0.000 1.067 120 T CB 1.695 70.657 68.868 0.157 0.000 1.235 120 T HN 0.183 nan 8.240 nan 0.000 0.479 121 D N 0.884 121.166 120.400 -0.195 0.000 2.478 121 D HA 0.651 5.292 4.640 0.002 0.000 0.263 121 D C -0.577 175.686 176.300 -0.062 0.000 1.153 121 D CA -0.180 53.697 54.000 -0.204 0.000 1.038 121 D CB 1.840 42.306 40.800 -0.557 0.000 1.120 121 D HN 0.444 nan 8.370 nan 0.000 0.564 122 S N -0.040 115.641 115.700 -0.031 0.000 2.708 122 S HA 0.313 4.784 4.470 0.002 0.000 0.141 122 S C -2.351 172.248 174.600 -0.002 0.000 1.349 122 S CA -0.845 57.351 58.200 -0.007 0.000 1.206 122 S CB 0.531 63.740 63.200 0.015 0.000 1.603 122 S HN 0.174 nan 8.310 nan 0.000 0.415 123 P HA -0.081 nan 4.420 nan 0.000 0.221 123 P C 0.278 177.584 177.300 0.009 0.000 1.141 123 P CA 1.270 64.371 63.100 0.000 0.000 0.794 123 P CB 0.070 31.760 31.700 -0.017 0.000 0.764 124 D N -2.690 117.711 120.400 0.002 0.000 2.469 124 D HA 0.039 4.680 4.640 0.002 0.000 0.215 124 D C 1.489 177.786 176.300 -0.004 0.000 1.154 124 D CA 0.365 54.366 54.000 0.002 0.000 0.832 124 D CB -0.000 40.799 40.800 -0.001 0.000 1.008 124 D HN 0.221 nan 8.370 nan 0.000 0.506 125 S N -0.108 115.588 115.700 -0.007 0.000 2.453 125 S HA 0.100 4.571 4.470 0.002 0.000 0.231 125 S C 1.869 176.444 174.600 -0.042 0.000 1.005 125 S CA 1.012 59.201 58.200 -0.019 0.000 0.949 125 S CB 0.068 63.260 63.200 -0.014 0.000 0.774 125 S HN 0.293 nan 8.310 nan 0.000 0.510 126 G N 1.769 110.542 108.800 -0.045 0.000 2.179 126 G HA2 -0.233 3.728 3.960 0.002 0.000 0.220 126 G HA3 -0.233 3.728 3.960 0.002 0.000 0.220 126 G C 0.165 174.946 174.900 -0.199 0.000 0.990 126 G CA -0.118 44.931 45.100 -0.086 0.000 0.646 126 G HN 0.819 nan 8.290 nan 0.000 0.517 127 R N 0.574 120.990 120.500 -0.139 0.000 2.640 127 R HA 0.190 4.531 4.340 0.002 0.000 0.270 127 R C 0.769 177.028 176.300 -0.068 0.000 1.024 127 R CA 0.563 56.566 56.100 -0.162 0.000 1.085 127 R CB 0.105 30.402 30.300 -0.004 0.000 0.963 127 R HN 0.378 nan 8.270 nan 0.000 0.426 128 Y N 1.656 122.010 120.300 0.090 0.000 2.263 128 Y HA 0.028 4.579 4.550 0.002 0.000 0.292 128 Y C 0.740 176.726 175.900 0.143 0.000 1.130 128 Y CA 0.552 58.705 58.100 0.089 0.000 1.179 128 Y CB 0.572 39.044 38.460 0.018 0.000 0.998 128 Y HN 0.201 nan 8.280 nan 0.000 0.532 129 V N -1.455 118.632 119.914 0.290 0.000 3.012 129 V HA 0.189 4.310 4.120 0.002 0.000 0.307 129 V C -1.703 174.546 176.094 0.258 0.000 1.166 129 V CA -1.356 61.104 62.300 0.266 0.000 0.974 129 V CB 2.125 34.065 31.823 0.195 0.000 1.040 129 V HN -0.044 nan 8.190 nan 0.000 0.428 130 Y N 4.464 124.855 120.300 0.151 0.000 2.331 130 Y HA 0.766 5.317 4.550 0.001 0.000 0.338 130 Y C -0.610 175.366 175.900 0.126 0.000 0.992 130 Y CA -1.504 56.672 58.100 0.128 0.000 1.121 130 Y CB 1.368 39.897 38.460 0.115 0.000 1.184 130 Y HN 0.557 nan 8.280 nan 0.000 0.469 131 I N 7.276 127.479 120.570 -0.612 0.000 2.420 131 I HA 0.708 4.879 4.170 0.002 0.000 0.282 131 I C 0.254 175.972 176.117 -0.665 0.000 1.019 131 I CA -0.279 60.724 61.300 -0.496 0.000 1.130 131 I CB 1.039 38.952 38.000 -0.145 0.000 1.262 131 I HN 0.860 nan 8.210 nan 0.000 0.454 132 G N 3.596 112.009 108.800 -0.646 0.000 2.360 132 G HA2 0.182 4.143 3.960 0.002 0.000 0.276 132 G HA3 0.182 4.143 3.960 0.002 0.000 0.276 132 G C -1.032 173.865 174.900 -0.005 0.000 1.256 132 G CA -0.570 44.377 45.100 -0.256 0.000 0.890 132 G HN 0.285 nan 8.290 nan 0.000 0.486 133 T N 1.017 115.686 114.554 0.192 0.000 2.899 133 T HA 0.409 4.760 4.350 0.002 0.000 0.295 133 T C -0.361 174.535 174.700 0.325 0.000 1.033 133 T CA 0.116 62.359 62.100 0.238 0.000 1.084 133 T CB 1.280 70.310 68.868 0.269 0.000 0.979 133 T HN 0.477 nan 8.240 nan 0.000 0.532 134 D N 1.872 122.432 120.400 0.267 0.000 2.435 134 D HA 0.087 4.728 4.640 0.002 0.000 0.230 134 D C 0.971 177.436 176.300 0.275 0.000 1.215 134 D CA -0.239 53.925 54.000 0.273 0.000 0.947 134 D CB -0.012 40.916 40.800 0.213 0.000 1.048 134 D HN 0.288 nan 8.370 nan 0.000 0.512 135 N N 2.708 121.574 118.700 0.277 0.000 2.104 135 N HA -0.241 4.500 4.740 0.002 0.000 0.190 135 N C 1.430 177.097 175.510 0.262 0.000 1.024 135 N CA 0.910 54.112 53.050 0.253 0.000 0.853 135 N CB -0.309 38.287 38.487 0.181 0.000 1.008 135 N HN 0.559 nan 8.380 nan 0.000 0.424 136 Y N 1.872 122.266 120.300 0.156 0.000 2.114 136 Y HA -0.192 4.359 4.550 0.002 0.000 0.284 136 Y C 2.700 178.722 175.900 0.203 0.000 1.143 136 Y CA 1.828 60.023 58.100 0.157 0.000 1.135 136 Y CB -0.519 38.000 38.460 0.099 0.000 0.980 136 Y HN 0.075 nan 8.280 nan 0.000 0.499 137 Q N -0.257 119.626 119.800 0.138 0.000 2.170 137 Q HA -0.143 4.198 4.340 0.002 0.000 0.203 137 Q C 2.238 178.309 176.000 0.117 0.000 0.976 137 Q CA 1.261 57.105 55.803 0.069 0.000 0.858 137 Q CB -0.316 28.505 28.738 0.139 0.000 0.907 137 Q HN 0.605 nan 8.270 nan 0.000 0.433 138 A N -0.104 122.832 122.820 0.194 0.000 2.015 138 A HA -0.059 4.262 4.320 0.002 0.000 0.219 138 A C 2.097 179.872 177.584 0.318 0.000 1.163 138 A CA 1.383 53.568 52.037 0.246 0.000 0.646 138 A CB -0.786 18.442 19.000 0.380 0.000 0.806 138 A HN 0.561 nan 8.150 nan 0.000 0.448 139 G N -2.025 106.957 108.800 0.304 0.000 2.408 139 G HA2 -0.161 3.800 3.960 0.002 0.000 0.215 139 G HA3 -0.161 3.800 3.960 0.002 0.000 0.215 139 G C 1.494 176.475 174.900 0.135 0.000 1.156 139 G CA 1.017 46.315 45.100 0.330 0.000 0.793 139 G HN 0.508 nan 8.290 nan 0.000 0.535 140 Y N 1.953 122.158 120.300 -0.159 0.000 2.145 140 Y HA -0.147 4.404 4.550 0.002 0.000 0.286 140 Y C 3.153 178.978 175.900 -0.125 0.000 1.145 140 Y CA 2.226 60.201 58.100 -0.209 0.000 1.148 140 Y CB -0.348 37.954 38.460 -0.263 0.000 0.981 140 Y HN 0.190 nan 8.280 nan 0.000 0.507 141 T N 0.258 114.869 114.554 0.095 0.000 2.803 141 T HA -0.213 4.138 4.350 0.002 0.000 0.269 141 T C 2.035 176.706 174.700 -0.048 0.000 1.052 141 T CA 1.247 63.363 62.100 0.026 0.000 1.136 141 T CB -0.645 68.254 68.868 0.052 0.000 0.864 141 T HN 0.486 nan 8.240 nan 0.000 0.467 142 A N 1.234 124.059 122.820 0.008 0.000 1.930 142 A HA 0.202 4.523 4.320 0.002 0.000 0.217 142 A C 2.620 180.129 177.584 -0.125 0.000 1.175 142 A CA 1.631 53.694 52.037 0.044 0.000 0.627 142 A CB -1.201 17.976 19.000 0.295 0.000 0.815 142 A HN 0.502 nan 8.150 nan 0.000 0.443 143 G N -0.124 108.451 108.800 -0.376 0.000 2.408 143 G HA2 -0.121 3.840 3.960 0.002 0.000 0.217 143 G HA3 -0.121 3.840 3.960 0.002 0.000 0.217 143 G C 1.517 176.026 174.900 -0.652 0.000 1.150 143 G CA 0.971 45.486 45.100 -0.976 0.000 0.776 143 G HN 0.428 nan 8.290 nan 0.000 0.542 144 L N 0.225 121.167 121.223 -0.468 0.000 2.141 144 L HA 0.124 4.465 4.340 0.002 0.000 0.209 144 L C 1.648 178.387 176.870 -0.219 0.000 1.094 144 L CA 0.043 54.683 54.840 -0.334 0.000 0.763 144 L CB -0.385 41.524 42.059 -0.250 0.000 0.908 144 L HN 0.169 nan 8.230 nan 0.000 0.437 148 E N 1.528 121.663 120.200 -0.108 0.000 2.051 148 E HA -0.005 4.346 4.350 0.002 0.000 0.189 148 E C 1.840 178.408 176.600 -0.053 0.000 0.979 148 E CA 0.945 57.302 56.400 -0.073 0.000 0.803 148 E CB 0.106 29.767 29.700 -0.064 0.000 0.761 148 E HN 0.373 nan 8.360 nan 0.000 0.451 149 L N 0.462 121.657 121.223 -0.046 0.000 2.127 149 L HA -0.143 4.198 4.340 0.002 0.000 0.211 149 L C 2.243 179.098 176.870 -0.025 0.000 1.089 149 L CA 0.858 55.683 54.840 -0.025 0.000 0.757 149 L CB -0.141 41.913 42.059 -0.008 0.000 0.899 149 L HN 0.117 nan 8.230 nan 0.000 0.434 150 L N -0.947 120.253 121.223 -0.037 0.000 2.667 150 L HA 0.257 4.597 4.340 0.002 0.000 0.232 150 L C 1.280 178.125 176.870 -0.043 0.000 1.138 150 L CA 0.209 55.027 54.840 -0.036 0.000 0.921 150 L CB -0.060 41.976 42.059 -0.039 0.000 1.180 150 L HN 0.368 nan 8.230 nan 0.000 0.487 151 G N 0.585 109.357 108.800 -0.046 0.000 2.249 151 G HA2 -0.258 3.703 3.960 0.002 0.000 0.273 151 G HA3 -0.258 3.703 3.960 0.002 0.000 0.273 151 G C 0.992 175.861 174.900 -0.052 0.000 1.036 151 G CA 0.422 45.495 45.100 -0.045 0.000 0.824 151 G HN 0.680 nan 8.290 nan 0.000 0.504 152 G N -1.179 107.580 108.800 -0.069 0.000 2.153 152 G HA2 -0.041 3.920 3.960 0.002 0.000 0.252 152 G HA3 -0.041 3.920 3.960 0.002 0.000 0.252 152 G C 0.178 175.038 174.900 -0.065 0.000 0.994 152 G CA 1.461 46.515 45.100 -0.077 0.000 0.698 152 G HN 2.134 nan 8.290 nan 0.000 0.521 153 K N -1.822 118.544 120.400 -0.057 0.000 2.562 153 K HA 0.748 5.069 4.320 0.002 0.000 0.267 153 K C -0.085 176.488 176.600 -0.045 0.000 0.938 153 K CA -0.471 55.787 56.287 -0.048 0.000 0.840 153 K CB 1.876 34.352 32.500 -0.040 0.000 1.390 153 K HN 1.759 nan 8.250 nan 0.000 0.428 154 G N 1.382 110.155 108.800 -0.045 0.000 2.359 154 G HA2 0.094 4.055 3.960 0.002 0.000 0.314 154 G HA3 0.094 4.055 3.960 0.002 0.000 0.314 154 G C -1.937 172.928 174.900 -0.058 0.000 1.364 154 G CA -1.203 43.868 45.100 -0.049 0.000 0.978 154 G HN 0.469 nan 8.290 nan 0.000 0.615 155 K N -0.163 120.188 120.400 -0.081 0.000 2.213 155 K HA 0.655 4.976 4.320 0.002 0.000 0.270 155 K C -0.554 175.979 176.600 -0.111 0.000 1.002 155 K CA -0.662 55.555 56.287 -0.115 0.000 0.868 155 K CB 2.226 34.618 32.500 -0.180 0.000 1.093 155 K HN 0.359 nan 8.250 nan 0.000 0.454 156 V N 3.045 122.918 119.914 -0.069 0.000 2.604 156 V HA 0.351 4.472 4.120 0.002 0.000 0.305 156 V C -0.941 175.143 176.094 -0.017 0.000 1.043 156 V CA -0.973 61.315 62.300 -0.020 0.000 0.888 156 V CB 2.007 33.895 31.823 0.108 0.000 0.995 156 V HN 0.511 nan 8.190 nan 0.000 0.429 157 V N 6.540 126.452 119.914 -0.004 0.000 2.407 157 V HA 0.571 4.692 4.120 0.002 0.000 0.291 157 V C -0.260 175.929 176.094 0.159 0.000 1.018 157 V CA -0.334 62.006 62.300 0.068 0.000 0.842 157 V CB 1.248 33.122 31.823 0.085 0.000 0.996 157 V HN 0.740 nan 8.190 nan 0.000 0.426 158 I N 6.493 127.118 120.570 0.091 0.000 2.529 158 I HA 0.486 4.657 4.170 0.002 0.000 0.284 158 I C 1.008 177.097 176.117 -0.047 0.000 1.082 158 I CA 0.367 61.680 61.300 0.021 0.000 1.406 158 I CB 1.096 39.101 38.000 0.008 0.000 1.405 158 I HN 0.730 nan 8.210 nan 0.000 0.548 159 G N 3.761 112.467 108.800 -0.157 0.000 2.574 159 G HA2 0.528 4.489 3.960 0.002 0.000 0.306 159 G HA3 0.528 4.489 3.960 0.002 0.000 0.306 159 G C -0.724 174.002 174.900 -0.290 0.000 1.334 159 G CA -0.219 44.775 45.100 -0.177 0.000 0.954 159 G HN 0.539 nan 8.290 nan 0.000 0.500 160 T N 0.207 114.586 114.554 -0.292 0.000 2.864 160 T HA 0.668 5.019 4.350 0.002 0.000 0.289 160 T C 0.935 175.385 174.700 -0.417 0.000 1.082 160 T CA 0.233 62.062 62.100 -0.451 0.000 1.009 160 T CB 1.696 70.257 68.868 -0.512 0.000 1.234 160 T HN 0.641 nan 8.240 nan 0.000 0.526 161 G N 0.350 108.733 108.800 -0.696 0.000 3.519 161 G HA2 0.490 4.451 3.960 0.002 0.000 0.269 161 G HA3 0.490 4.451 3.960 0.002 0.000 0.269 161 G C -0.083 174.657 174.900 -0.266 0.000 1.028 161 G CA 0.217 45.117 45.100 -0.334 0.000 0.809 161 G HN 0.829 nan 8.290 nan 0.000 0.521 162 S N -0.942 114.525 115.700 -0.388 0.000 2.580 162 S HA 0.382 4.852 4.470 0.002 0.000 0.281 162 S C -0.801 173.692 174.600 -0.177 0.000 1.129 162 S CA -0.597 57.491 58.200 -0.186 0.000 0.862 162 S CB 0.616 63.793 63.200 -0.039 0.000 1.090 162 S HN 0.042 nan 8.310 nan 0.000 0.451 163 L N 3.198 124.365 121.223 -0.093 0.000 3.229 163 L HA 0.290 4.631 4.340 0.002 0.000 0.286 163 L C 1.291 178.141 176.870 -0.033 0.000 1.239 163 L CA 0.333 55.132 54.840 -0.069 0.000 1.035 163 L CB 0.591 42.615 42.059 -0.058 0.000 1.408 163 L HN 0.893 nan 8.230 nan 0.000 0.593 164 T N -4.342 110.200 114.554 -0.020 0.000 3.115 164 T HA 0.346 4.697 4.350 0.002 0.000 0.256 164 T C 1.066 175.776 174.700 0.017 0.000 0.970 164 T CA 0.487 62.587 62.100 -0.001 0.000 1.010 164 T CB 0.352 69.221 68.868 0.001 0.000 1.151 164 T HN 0.064 nan 8.240 nan 0.000 0.479 168 S N 1.066 116.825 115.700 0.098 0.000 2.371 168 S HA 0.226 4.697 4.470 0.002 0.000 0.224 168 S C 1.809 176.387 174.600 -0.037 0.000 1.029 168 S CA 0.818 58.994 58.200 -0.040 0.000 0.978 168 S CB -0.280 62.794 63.200 -0.209 0.000 0.833 168 S HN 0.332 nan 8.310 nan 0.000 0.466 169 L N 0.906 122.134 121.223 0.008 0.000 2.093 169 L HA -0.094 4.247 4.340 0.002 0.000 0.208 169 L C 2.851 179.781 176.870 0.101 0.000 1.085 169 L CA 1.213 56.077 54.840 0.039 0.000 0.755 169 L CB -0.509 41.571 42.059 0.035 0.000 0.904 169 L HN 0.404 nan 8.230 nan 0.000 0.435 170 Q N -0.313 119.559 119.800 0.119 0.000 2.083 170 Q HA -0.137 4.204 4.340 0.002 0.000 0.198 170 Q C 2.379 178.513 176.000 0.224 0.000 0.969 170 Q CA 1.100 57.032 55.803 0.217 0.000 0.838 170 Q CB -0.016 28.845 28.738 0.205 0.000 0.900 170 Q HN 0.434 nan 8.270 nan 0.000 0.436 171 R N 0.303 120.887 120.500 0.140 0.000 2.081 171 R HA -0.093 4.248 4.340 0.002 0.000 0.235 171 R C 2.223 178.677 176.300 0.258 0.000 1.131 171 R CA 1.153 57.350 56.100 0.162 0.000 0.960 171 R CB -0.240 30.018 30.300 -0.071 0.000 0.856 171 R HN 0.260 nan 8.270 nan 0.000 0.436 172 I N 0.334 121.015 120.570 0.186 0.000 2.163 172 I HA -0.262 3.909 4.170 0.002 0.000 0.240 172 I C 2.552 178.820 176.117 0.251 0.000 1.081 172 I CA 1.118 62.559 61.300 0.235 0.000 1.353 172 I CB -0.192 37.871 38.000 0.105 0.000 1.054 172 I HN 0.109 nan 8.210 nan 0.000 0.407 173 Q N 1.214 121.146 119.800 0.220 0.000 2.234 173 Q HA -0.151 4.190 4.340 0.002 0.000 0.206 173 Q C 1.941 178.106 176.000 0.275 0.000 0.980 173 Q CA 1.966 57.921 55.803 0.252 0.000 0.869 173 Q CB -0.585 28.325 28.738 0.286 0.000 0.912 173 Q HN 0.514 nan 8.270 nan 0.000 0.436 174 G N -1.020 107.880 108.800 0.167 0.000 2.394 174 G HA2 -0.227 3.734 3.960 0.002 0.000 0.215 174 G HA3 -0.227 3.734 3.960 0.002 0.000 0.215 174 G C 1.234 176.140 174.900 0.010 0.000 1.165 174 G CA 0.422 45.449 45.100 -0.123 0.000 0.784 174 G HN 0.444 nan 8.290 nan 0.000 0.535 175 F N 1.541 121.456 119.950 -0.059 0.000 2.134 175 F HA 0.023 4.551 4.527 0.002 0.000 0.299 175 F C 2.703 178.410 175.800 -0.155 0.000 1.097 175 F CA 1.727 59.611 58.000 -0.194 0.000 1.264 175 F CB 0.023 38.869 39.000 -0.258 0.000 1.001 175 F HN 0.015 nan 8.300 nan 0.000 0.479 176 K N -0.116 120.371 120.400 0.145 0.000 2.026 176 K HA -0.188 4.133 4.320 0.002 0.000 0.208 176 K C 1.633 178.226 176.600 -0.012 0.000 1.048 176 K CA 1.797 58.127 56.287 0.071 0.000 0.929 176 K CB -0.383 32.197 32.500 0.134 0.000 0.713 176 K HN 0.208 nan 8.250 nan 0.000 0.439 177 D N 0.393 120.827 120.400 0.057 0.000 2.218 177 D HA -0.111 4.530 4.640 0.002 0.000 0.204 177 D C 1.619 177.895 176.300 -0.039 0.000 0.976 177 D CA 1.042 55.113 54.000 0.119 0.000 0.853 177 D CB -0.063 40.949 40.800 0.353 0.000 0.939 177 D HN 0.242 nan 8.370 nan 0.000 0.481 178 A N 0.656 123.246 122.820 -0.384 0.000 1.970 178 A HA 0.016 4.337 4.320 0.002 0.000 0.216 178 A C 2.000 179.280 177.584 -0.508 0.000 1.170 178 A CA 0.573 52.128 52.037 -0.805 0.000 0.645 178 A CB -0.465 17.887 19.000 -1.081 0.000 0.816 178 A HN 0.387 nan 8.150 nan 0.000 0.447 179 I N -3.505 116.801 120.570 -0.439 0.000 3.904 179 I HA 0.261 4.432 4.170 0.002 0.000 0.333 179 I C 1.512 177.515 176.117 -0.189 0.000 1.361 179 I CA 0.328 61.424 61.300 -0.340 0.000 1.116 179 I CB -0.028 37.718 38.000 -0.424 0.000 1.028 179 I HN 0.173 nan 8.210 nan 0.000 0.398 180 K N 3.086 123.404 120.400 -0.136 0.000 2.044 180 K HA -0.239 4.082 4.320 0.002 0.000 0.210 180 K C 0.717 177.286 176.600 -0.051 0.000 1.049 180 K CA 2.480 58.731 56.287 -0.060 0.000 0.927 180 K CB -0.208 32.285 32.500 -0.012 0.000 0.713 180 K HN 0.686 nan 8.250 nan 0.000 0.443 181 D N 0.528 120.893 120.400 -0.058 0.000 2.881 181 D HA 0.044 4.685 4.640 0.002 0.000 0.240 181 D C -0.365 175.900 176.300 -0.059 0.000 1.249 181 D CA -0.479 53.494 54.000 -0.045 0.000 0.839 181 D CB 0.549 41.331 40.800 -0.030 0.000 1.042 181 D HN 0.204 nan 8.370 nan 0.000 0.475 182 S N -1.257 114.400 115.700 -0.071 0.000 2.740 182 S HA 0.387 4.858 4.470 0.002 0.000 0.300 182 S C 0.471 175.035 174.600 -0.059 0.000 1.147 182 S CA -0.971 57.185 58.200 -0.074 0.000 0.871 182 S CB 1.477 64.614 63.200 -0.106 0.000 1.173 182 S HN 0.052 nan 8.310 nan 0.000 0.510 183 E N -0.021 120.146 120.200 -0.055 0.000 2.479 183 E HA 0.271 4.622 4.350 0.002 0.000 0.193 183 E C -0.178 176.393 176.600 -0.047 0.000 1.049 183 E CA -0.046 56.328 56.400 -0.044 0.000 0.870 183 E CB -0.145 29.532 29.700 -0.038 0.000 0.944 183 E HN 0.518 nan 8.360 nan 0.000 0.492 184 I N 2.931 123.464 120.570 -0.061 0.000 2.752 184 I HA -0.065 4.106 4.170 0.002 0.000 0.287 184 I C 0.612 176.704 176.117 -0.040 0.000 1.188 184 I CA 0.534 61.800 61.300 -0.057 0.000 1.427 184 I CB 0.229 38.180 38.000 -0.082 0.000 1.365 184 I HN 0.096 nan 8.210 nan 0.000 0.585 185 E N 6.102 126.285 120.200 -0.027 0.000 2.340 185 E HA 0.598 4.949 4.350 0.002 0.000 0.273 185 E C -1.358 175.241 176.600 -0.002 0.000 0.891 185 E CA -0.892 55.499 56.400 -0.016 0.000 0.757 185 E CB 2.157 31.839 29.700 -0.029 0.000 1.231 185 E HN 0.443 nan 8.360 nan 0.000 0.439 186 I N 3.239 123.822 120.570 0.022 0.000 2.312 186 I HA 0.100 4.271 4.170 0.002 0.000 0.290 186 I C 1.058 177.172 176.117 -0.006 0.000 1.008 186 I CA -0.714 60.607 61.300 0.035 0.000 1.226 186 I CB 1.619 39.669 38.000 0.084 0.000 1.371 186 I HN 0.619 nan 8.210 nan 0.000 0.468 187 V N 0.769 120.651 119.914 -0.054 0.000 3.354 187 V HA 0.309 4.430 4.120 0.002 0.000 0.258 187 V C 0.324 176.419 176.094 0.003 0.000 1.159 187 V CA 0.831 63.085 62.300 -0.077 0.000 1.125 187 V CB -0.174 31.475 31.823 -0.290 0.000 0.774 187 V HN 0.706 nan 8.190 nan 0.000 0.464 188 D N -0.383 120.029 120.400 0.021 0.000 2.706 188 D HA 0.492 5.133 4.640 0.002 0.000 0.225 188 D C -1.373 174.954 176.300 0.044 0.000 1.241 188 D CA -0.325 53.707 54.000 0.052 0.000 0.784 188 D CB 2.674 43.529 40.800 0.093 0.000 1.521 188 D HN 0.167 nan 8.370 nan 0.000 0.461 189 I N 2.957 123.544 120.570 0.028 0.000 2.595 189 I HA 0.230 4.401 4.170 0.002 0.000 0.275 189 I C -0.321 175.785 176.117 -0.018 0.000 1.092 189 I CA -0.388 60.912 61.300 0.001 0.000 1.145 189 I CB 0.886 38.885 38.000 -0.002 0.000 1.276 189 I HN 0.065 nan 8.210 nan 0.000 0.497 190 L N 4.728 125.939 121.223 -0.020 0.000 2.281 190 L HA 0.362 4.703 4.340 0.002 0.000 0.285 190 L C 0.292 177.113 176.870 -0.082 0.000 1.074 190 L CA -0.229 54.590 54.840 -0.034 0.000 0.817 190 L CB 0.437 42.492 42.059 -0.008 0.000 1.168 190 L HN 0.482 nan 8.230 nan 0.000 0.434 191 N N 2.343 120.993 118.700 -0.083 0.000 2.425 191 N HA 0.097 4.838 4.740 0.002 0.000 0.268 191 N C -0.148 175.301 175.510 -0.102 0.000 0.991 191 N CA -0.505 52.477 53.050 -0.113 0.000 0.931 191 N CB 1.492 39.919 38.487 -0.099 0.000 1.130 191 N HN 0.622 nan 8.380 nan 0.000 0.493 192 D N 1.363 121.689 120.400 -0.123 0.000 2.398 192 D HA 0.072 4.713 4.640 0.002 0.000 0.210 192 D C -0.507 175.717 176.300 -0.127 0.000 1.094 192 D CA -0.079 53.850 54.000 -0.119 0.000 0.839 192 D CB -0.180 40.541 40.800 -0.131 0.000 0.963 192 D HN 0.610 nan 8.370 nan 0.000 0.506 193 E N 0.634 120.769 120.200 -0.108 0.000 2.440 193 E HA -0.299 4.052 4.350 0.002 0.000 0.246 193 E C -0.772 175.775 176.600 -0.090 0.000 1.165 193 E CA 0.746 57.100 56.400 -0.078 0.000 0.726 193 E CB -1.834 27.825 29.700 -0.069 0.000 1.271 193 E HN 0.552 nan 8.360 nan 0.000 0.397 194 E N -0.345 119.794 120.200 -0.102 0.000 2.246 194 E HA -0.220 4.131 4.350 0.002 0.000 0.211 194 E C -0.504 175.688 176.600 -0.679 0.000 1.278 194 E CA 0.901 57.172 56.400 -0.214 0.000 0.694 194 E CB -0.564 29.217 29.700 0.135 0.000 1.166 194 E HN 0.358 nan 8.360 nan 0.000 0.370 195 D N -1.008 118.987 120.400 -0.676 0.000 2.629 195 D HA 0.312 4.953 4.640 0.002 0.000 0.250 195 D C 1.118 177.117 176.300 -0.501 0.000 1.126 195 D CA 0.240 53.911 54.000 -0.549 0.000 0.852 195 D CB 1.339 41.991 40.800 -0.246 0.000 1.335 195 D HN 0.073 nan 8.370 nan 0.000 0.518 196 G N 2.882 111.472 108.800 -0.350 0.000 2.511 196 G HA2 -0.259 3.702 3.960 0.002 0.000 0.216 196 G HA3 -0.259 3.702 3.960 0.002 0.000 0.216 196 G C 1.369 176.263 174.900 -0.009 0.000 1.218 196 G CA 1.439 46.553 45.100 0.022 0.000 0.788 196 G HN 0.624 nan 8.290 nan 0.000 0.560 197 A N 0.336 123.145 122.820 -0.018 0.000 1.948 197 A HA -0.104 4.217 4.320 0.002 0.000 0.220 197 A C 2.436 179.996 177.584 -0.039 0.000 1.177 197 A CA 1.941 53.967 52.037 -0.018 0.000 0.636 197 A CB -0.429 18.562 19.000 -0.015 0.000 0.815 197 A HN 0.388 nan 8.150 nan 0.000 0.449 198 R N -1.000 119.459 120.500 -0.068 0.000 2.148 198 R HA 0.010 4.351 4.340 0.002 0.000 0.223 198 R C 2.414 178.669 176.300 -0.075 0.000 1.088 198 R CA 0.933 56.989 56.100 -0.073 0.000 0.985 198 R CB -0.310 29.934 30.300 -0.094 0.000 0.880 198 R HN 0.539 nan 8.270 nan 0.000 0.451 199 A N 0.319 123.091 122.820 -0.081 0.000 1.898 199 A HA -0.082 4.238 4.320 0.002 0.000 0.216 199 A C 2.200 179.734 177.584 -0.082 0.000 1.181 199 A CA 1.115 53.107 52.037 -0.076 0.000 0.620 199 A CB -0.313 18.670 19.000 -0.029 0.000 0.819 199 A HN 0.092 nan 8.150 nan 0.000 0.442 200 V N 0.877 120.756 119.914 -0.058 0.000 2.229 200 V HA -0.231 3.890 4.120 0.002 0.000 0.243 200 V C 2.974 179.039 176.094 -0.049 0.000 1.042 200 V CA 2.384 64.647 62.300 -0.061 0.000 1.000 200 V CB -1.203 30.603 31.823 -0.029 0.000 0.637 200 V HN 0.781 nan 8.190 nan 0.000 0.446 201 S N -0.032 115.649 115.700 -0.031 0.000 2.440 201 S HA -0.169 4.302 4.470 0.002 0.000 0.240 201 S C 1.916 176.508 174.600 -0.014 0.000 1.014 201 S CA 1.662 59.851 58.200 -0.019 0.000 0.980 201 S CB -0.675 62.514 63.200 -0.017 0.000 0.775 201 S HN 0.494 nan 8.310 nan 0.000 0.499 202 L N 0.394 121.601 121.223 -0.026 0.000 2.270 202 L HA 0.148 4.488 4.340 0.002 0.000 0.210 202 L C 2.996 179.876 176.870 0.017 0.000 1.104 202 L CA 0.790 55.623 54.840 -0.011 0.000 0.804 202 L CB -0.636 41.404 42.059 -0.030 0.000 0.937 202 L HN 0.475 nan 8.230 nan 0.000 0.450 203 A N 0.980 123.786 122.820 -0.023 0.000 1.832 203 A HA -0.211 4.110 4.320 0.002 0.000 0.214 203 A C 2.028 179.694 177.584 0.138 0.000 1.204 203 A CA 1.413 53.444 52.037 -0.010 0.000 0.606 203 A CB -0.641 18.178 19.000 -0.303 0.000 0.849 203 A HN 0.544 nan 8.150 nan 0.000 0.445 204 E N 0.041 120.279 120.200 0.063 0.000 2.501 204 E HA 0.075 4.426 4.350 0.002 0.000 0.203 204 E C 1.066 177.709 176.600 0.073 0.000 1.072 204 E CA 0.783 57.235 56.400 0.086 0.000 0.885 204 E CB -0.238 29.486 29.700 0.040 0.000 0.813 204 E HN 0.441 nan 8.360 nan 0.000 0.556 205 A N 0.283 123.142 122.820 0.065 0.000 2.460 205 A HA 0.619 4.940 4.320 0.002 0.000 0.258 205 A C 1.569 179.183 177.584 0.050 0.000 1.300 205 A CA 0.269 52.328 52.037 0.038 0.000 0.913 205 A CB 0.323 19.334 19.000 0.018 0.000 1.031 205 A HN 0.349 nan 8.150 nan 0.000 0.512 206 A N -1.448 121.440 122.820 0.113 0.000 2.242 206 A HA 0.386 4.707 4.320 0.002 0.000 0.205 206 A C 1.278 178.945 177.584 0.139 0.000 1.353 206 A CA 0.464 52.590 52.037 0.148 0.000 1.005 206 A CB -0.082 19.066 19.000 0.247 0.000 1.127 206 A HN 0.549 nan 8.150 nan 0.000 0.498 207 L N -0.201 121.110 121.223 0.146 0.000 2.567 207 L HA 0.315 4.656 4.340 0.002 0.000 0.225 207 L C 0.270 177.172 176.870 0.054 0.000 1.119 207 L CA 1.052 55.951 54.840 0.100 0.000 0.871 207 L CB -0.057 42.102 42.059 0.167 0.000 1.036 207 L HN 0.252 nan 8.230 nan 0.000 0.459 208 N N -0.634 118.085 118.700 0.031 0.000 2.200 208 N HA 0.316 5.057 4.740 0.002 0.000 0.224 208 N C 0.751 176.230 175.510 -0.051 0.000 1.179 208 N CA 0.769 53.818 53.050 -0.001 0.000 0.877 208 N CB 1.146 39.637 38.487 0.006 0.000 1.072 208 N HN 0.323 nan 8.380 nan 0.000 0.519 209 A N -0.437 122.319 122.820 -0.106 0.000 2.548 209 A HA 0.217 4.538 4.320 0.002 0.000 0.236 209 A C -0.118 177.159 177.584 -0.511 0.000 1.246 209 A CA 0.088 51.955 52.037 -0.284 0.000 0.993 209 A CB 0.366 19.174 19.000 -0.320 0.000 1.209 209 A HN 0.157 nan 8.150 nan 0.000 0.570 210 H N -0.231 118.829 119.070 -0.017 0.000 2.927 210 H HA 0.161 4.718 4.556 0.002 0.000 0.213 210 H C -2.524 172.774 175.328 -0.050 0.000 1.363 210 H CA -0.857 55.169 56.048 -0.038 0.000 1.369 210 H CB 0.567 30.294 29.762 -0.057 0.000 2.040 210 H HN 0.232 nan 8.280 nan 0.000 0.544 211 P HA -0.081 nan 4.420 nan 0.000 0.234 211 P C 0.675 177.981 177.300 0.010 0.000 1.167 211 P CA 0.914 64.029 63.100 0.024 0.000 0.763 211 P CB 0.326 32.036 31.700 0.016 0.000 0.835 212 D N -0.706 119.707 120.400 0.021 0.000 2.395 212 D HA 0.030 4.671 4.640 0.002 0.000 0.226 212 D C 0.386 176.659 176.300 -0.045 0.000 1.146 212 D CA -0.659 53.338 54.000 -0.005 0.000 0.830 212 D CB -0.440 40.365 40.800 0.008 0.000 0.958 212 D HN 0.079 nan 8.370 nan 0.000 0.501 213 L N 1.524 122.704 121.223 -0.072 0.000 2.477 213 L HA 0.114 4.455 4.340 0.002 0.000 0.272 213 L C 0.549 177.320 176.870 -0.165 0.000 1.157 213 L CA 0.403 55.143 54.840 -0.166 0.000 0.889 213 L CB 0.736 42.627 42.059 -0.281 0.000 1.158 213 L HN -0.255 nan 8.230 nan 0.000 0.473 214 D N 3.157 123.470 120.400 -0.145 0.000 2.120 214 D HA 0.224 4.865 4.640 0.002 0.000 0.202 214 D C 0.091 176.330 176.300 -0.101 0.000 0.972 214 D CA 1.587 55.528 54.000 -0.099 0.000 0.837 214 D CB 0.200 40.958 40.800 -0.070 0.000 0.989 214 D HN 0.685 nan 8.370 nan 0.000 0.469 215 A N -0.952 121.789 122.820 -0.131 0.000 2.587 215 A HA 0.593 4.914 4.320 0.002 0.000 0.293 215 A C -1.707 175.815 177.584 -0.103 0.000 1.087 215 A CA -0.595 51.400 52.037 -0.071 0.000 0.692 215 A CB 1.000 20.025 19.000 0.042 0.000 1.291 215 A HN -0.022 nan 8.150 nan 0.000 0.407 216 F N 0.586 120.573 119.950 0.061 0.000 2.482 216 F HA 0.652 5.180 4.527 0.001 0.000 0.331 216 F C -0.667 175.201 175.800 0.113 0.000 1.115 216 F CA -0.886 57.147 58.000 0.054 0.000 0.955 216 F CB 1.954 40.965 39.000 0.018 0.000 1.136 216 F HN 0.448 nan 8.300 nan 0.000 0.452 217 F N 3.181 123.189 119.950 0.097 0.000 2.434 217 F HA 0.698 5.226 4.527 0.002 0.000 0.355 217 F C -0.061 175.685 175.800 -0.089 0.000 1.115 217 F CA -1.452 56.487 58.000 -0.101 0.000 1.010 217 F CB 0.986 39.677 39.000 -0.515 0.000 1.234 217 F HN 0.464 nan 8.300 nan 0.000 0.439 218 G N 4.872 113.477 108.800 -0.325 0.000 2.327 218 G HA2 0.455 4.416 3.960 0.002 0.000 0.302 218 G HA3 0.455 4.416 3.960 0.002 0.000 0.302 218 G C 0.304 174.852 174.900 -0.587 0.000 1.113 218 G CA -0.527 44.335 45.100 -0.396 0.000 0.921 218 G HN 0.604 nan 8.290 nan 0.000 0.425 219 V N 2.965 122.461 119.914 -0.697 0.000 2.535 219 V HA 0.032 4.153 4.120 0.002 0.000 0.246 219 V C 0.625 176.533 176.094 -0.310 0.000 1.045 219 V CA 0.882 62.768 62.300 -0.691 0.000 1.058 219 V CB -0.689 30.725 31.823 -0.681 0.000 0.689 219 V HN 0.536 nan 8.190 nan 0.000 0.461 220 Y N -0.933 119.156 120.300 -0.352 0.000 2.568 220 Y HA 0.688 5.239 4.550 0.001 0.000 0.327 220 Y C 1.322 177.084 175.900 -0.230 0.000 1.163 220 Y CA -1.600 56.328 58.100 -0.285 0.000 1.219 220 Y CB 1.028 39.385 38.460 -0.171 0.000 1.308 220 Y HN -0.071 nan 8.280 nan 0.000 0.503 221 A N 0.477 123.140 122.820 -0.261 0.000 1.972 221 A HA -0.202 4.119 4.320 0.002 0.000 0.219 221 A C 1.759 179.224 177.584 -0.198 0.000 1.169 221 A CA 1.509 53.306 52.037 -0.401 0.000 0.635 221 A CB -1.067 17.338 19.000 -0.992 0.000 0.810 221 A HN 0.837 nan 8.150 nan 0.000 0.446 222 Y N 0.377 120.632 120.300 -0.073 0.000 2.242 222 Y HA -0.220 4.330 4.550 0.001 0.000 0.291 222 Y C 2.390 178.307 175.900 0.028 0.000 1.137 222 Y CA 1.754 59.926 58.100 0.119 0.000 1.181 222 Y CB -0.449 38.090 38.460 0.132 0.000 0.989 222 Y HN 0.450 nan 8.280 nan 0.000 0.527 223 N N -0.358 118.417 118.700 0.125 0.000 2.058 223 N HA -0.168 4.573 4.740 0.002 0.000 0.191 223 N C 2.188 177.652 175.510 -0.077 0.000 1.037 223 N CA 1.348 54.382 53.050 -0.027 0.000 0.848 223 N CB -0.837 37.585 38.487 -0.108 0.000 1.021 223 N HN 0.358 nan 8.380 nan 0.000 0.422 224 G N 1.712 110.489 108.800 -0.038 0.000 2.631 224 G HA2 -0.233 3.728 3.960 0.002 0.000 0.219 224 G HA3 -0.233 3.728 3.960 0.002 0.000 0.219 224 G C -0.763 174.087 174.900 -0.082 0.000 1.214 224 G CA 1.052 46.128 45.100 -0.039 0.000 0.785 224 G HN 0.309 nan 8.290 nan 0.000 0.596 225 P HA -0.018 nan 4.420 nan 0.000 0.216 225 P C 2.206 179.414 177.300 -0.153 0.000 1.150 225 P CA 2.005 65.094 63.100 -0.020 0.000 0.837 225 P CB -0.170 31.636 31.700 0.177 0.000 0.786 226 A N -0.097 122.669 122.820 -0.090 0.000 1.858 226 A HA -0.288 4.033 4.320 0.002 0.000 0.216 226 A C 2.246 179.663 177.584 -0.278 0.000 1.190 226 A CA 1.856 53.815 52.037 -0.131 0.000 0.617 226 A CB -1.514 17.430 19.000 -0.093 0.000 0.827 226 A HN 0.184 nan 8.150 nan 0.000 0.443 227 Q N -0.617 118.947 119.800 -0.392 0.000 2.135 227 Q HA -0.135 4.206 4.340 0.002 0.000 0.204 227 Q C 2.368 178.120 176.000 -0.413 0.000 0.981 227 Q CA 1.488 56.903 55.803 -0.646 0.000 0.856 227 Q CB -0.425 27.870 28.738 -0.739 0.000 0.902 227 Q HN 0.699 nan 8.270 nan 0.000 0.425 228 A N 0.813 123.381 122.820 -0.420 0.000 1.898 228 A HA -0.153 4.168 4.320 0.002 0.000 0.216 228 A C 2.059 179.307 177.584 -0.560 0.000 1.181 228 A CA 1.063 52.758 52.037 -0.570 0.000 0.620 228 A CB -0.601 17.745 19.000 -1.091 0.000 0.819 228 A HN 0.352 nan 8.150 nan 0.000 0.442 229 L N -0.094 120.827 121.223 -0.504 0.000 2.079 229 L HA -0.126 4.215 4.340 0.002 0.000 0.210 229 L C 2.327 179.138 176.870 -0.099 0.000 1.081 229 L CA 1.773 56.492 54.840 -0.201 0.000 0.752 229 L CB -0.318 41.698 42.059 -0.072 0.000 0.896 229 L HN 0.163 nan 8.230 nan 0.000 0.433 230 V N -1.471 118.370 119.914 -0.121 0.000 2.244 230 V HA -0.244 3.877 4.120 0.002 0.000 0.244 230 V C 2.426 178.536 176.094 0.026 0.000 1.042 230 V CA 1.643 63.921 62.300 -0.037 0.000 1.006 230 V CB -0.447 31.345 31.823 -0.053 0.000 0.641 230 V HN 0.300 nan 8.190 nan 0.000 0.446 231 V N 0.168 120.107 119.914 0.042 0.000 2.332 231 V HA -0.334 3.787 4.120 0.002 0.000 0.248 231 V C 2.418 178.544 176.094 0.052 0.000 1.055 231 V CA 2.509 64.867 62.300 0.095 0.000 1.038 231 V CB -0.747 31.153 31.823 0.129 0.000 0.651 231 V HN 0.567 nan 8.190 nan 0.000 0.450 232 K N -0.028 120.385 120.400 0.021 0.000 2.147 232 K HA -0.190 4.131 4.320 0.002 0.000 0.205 232 K C 1.961 178.593 176.600 0.053 0.000 1.049 232 K CA 1.496 57.814 56.287 0.053 0.000 0.936 232 K CB -0.110 32.446 32.500 0.093 0.000 0.722 232 K HN 0.435 nan 8.250 nan 0.000 0.446 233 N N 0.628 119.353 118.700 0.043 0.000 2.142 233 N HA -0.089 4.651 4.740 0.002 0.000 0.186 233 N C 1.067 176.602 175.510 0.042 0.000 1.023 233 N CA 1.338 54.413 53.050 0.042 0.000 0.852 233 N CB -0.186 38.322 38.487 0.035 0.000 0.998 233 N HN 0.230 nan 8.380 nan 0.000 0.424 234 A N 0.116 122.964 122.820 0.048 0.000 2.310 234 A HA 0.411 4.732 4.320 0.002 0.000 0.230 234 A C 1.188 178.797 177.584 0.041 0.000 1.294 234 A CA 0.369 52.433 52.037 0.046 0.000 0.898 234 A CB -0.951 18.083 19.000 0.056 0.000 0.917 234 A HN 0.281 nan 8.150 nan 0.000 0.491 235 G N 0.333 109.158 108.800 0.042 0.000 2.379 235 G HA2 -0.278 3.683 3.960 0.002 0.000 0.297 235 G HA3 -0.278 3.683 3.960 0.002 0.000 0.297 235 G C 0.541 175.464 174.900 0.038 0.000 1.004 235 G CA 0.735 45.858 45.100 0.038 0.000 0.921 235 G HN 0.473 nan 8.290 nan 0.000 0.511 236 K N -0.219 120.208 120.400 0.045 0.000 2.440 236 K HA 0.217 4.538 4.320 0.002 0.000 0.206 236 K C 1.017 177.645 176.600 0.048 0.000 1.025 236 K CA -0.288 56.025 56.287 0.043 0.000 1.135 236 K CB 0.974 33.503 32.500 0.047 0.000 0.856 236 K HN 0.310 nan 8.250 nan 0.000 0.502 237 V N 1.780 121.725 119.914 0.050 0.000 2.519 237 V HA -0.030 4.091 4.120 0.002 0.000 0.258 237 V C 1.489 177.611 176.094 0.047 0.000 0.989 237 V CA 1.311 63.645 62.300 0.055 0.000 1.170 237 V CB -1.104 30.754 31.823 0.060 0.000 1.066 237 V HN 0.782 nan 8.190 nan 0.000 0.469 238 G N 3.920 112.748 108.800 0.047 0.000 2.491 238 G HA2 -0.224 3.737 3.960 0.002 0.000 0.203 238 G HA3 -0.224 3.737 3.960 0.002 0.000 0.203 238 G C 0.997 175.914 174.900 0.029 0.000 1.052 238 G CA 0.222 45.344 45.100 0.037 0.000 0.675 238 G HN 0.529 nan 8.290 nan 0.000 0.504 239 K N 0.270 120.685 120.400 0.026 0.000 1.985 239 K HA 0.152 4.473 4.320 0.002 0.000 0.210 239 K C 1.051 177.655 176.600 0.007 0.000 1.047 239 K CA 1.570 57.865 56.287 0.014 0.000 0.932 239 K CB -0.167 32.340 32.500 0.012 0.000 0.716 239 K HN 0.287 nan 8.250 nan 0.000 0.439 240 V N 2.728 122.652 119.914 0.016 0.000 2.461 240 V HA 0.078 4.199 4.120 0.002 0.000 0.275 240 V C -0.017 176.105 176.094 0.047 0.000 1.047 240 V CA -0.434 61.868 62.300 0.004 0.000 0.955 240 V CB 1.154 32.983 31.823 0.010 0.000 0.988 240 V HN 0.131 nan 8.190 nan 0.000 0.471 241 K N 4.376 124.797 120.400 0.036 0.000 2.218 241 K HA 0.591 4.912 4.320 0.002 0.000 0.276 241 K C -0.679 176.002 176.600 0.135 0.000 1.022 241 K CA 0.025 56.354 56.287 0.071 0.000 0.946 241 K CB 0.748 33.279 32.500 0.052 0.000 1.000 241 K HN 0.577 nan 8.250 nan 0.000 0.468 242 I N 3.224 123.876 120.570 0.138 0.000 2.468 242 I HA 0.239 4.410 4.170 0.002 0.000 0.284 242 I C -1.179 175.030 176.117 0.154 0.000 1.038 242 I CA -1.018 60.384 61.300 0.171 0.000 1.083 242 I CB 1.868 39.945 38.000 0.130 0.000 1.223 242 I HN 0.113 nan 8.210 nan 0.000 0.443 243 V N 5.923 125.970 119.914 0.221 0.000 2.376 243 V HA 0.413 4.534 4.120 0.002 0.000 0.287 243 V C 0.094 176.388 176.094 0.334 0.000 1.015 243 V CA -0.474 61.974 62.300 0.246 0.000 0.834 243 V CB 1.301 33.294 31.823 0.284 0.000 1.001 243 V HN 0.988 nan 8.190 nan 0.000 0.428 244 C N 2.997 122.412 119.300 0.192 0.000 3.157 244 C HA 0.876 5.337 4.460 0.002 0.000 0.368 244 C C -0.678 174.401 174.990 0.149 0.000 1.623 244 C CA -0.998 58.126 59.018 0.177 0.000 1.530 244 C CB 1.530 29.320 27.740 0.083 0.000 2.152 244 C HN 0.485 nan 8.230 nan 0.000 0.456 245 F N 1.276 121.209 119.950 -0.027 0.000 2.556 245 F HA 0.610 5.138 4.527 0.001 0.000 0.327 245 F C 0.239 176.012 175.800 -0.045 0.000 1.059 245 F CA 0.622 58.609 58.000 -0.022 0.000 0.953 245 F CB 0.974 39.947 39.000 -0.044 0.000 1.227 245 F HN 0.853 nan 8.300 nan 0.000 0.478 246 D N -0.493 119.981 120.400 0.124 0.000 10.822 246 D HA -0.150 4.491 4.640 0.002 0.000 0.356 246 D C -0.290 176.035 176.300 0.042 0.000 3.123 246 D CA 0.794 54.852 54.000 0.096 0.000 2.621 246 D CB -0.506 40.341 40.800 0.079 0.000 1.197 246 D HN 0.654 nan 8.370 nan 0.000 0.942 247 T N -2.877 111.719 114.554 0.070 0.000 3.584 247 T HA 0.423 4.774 4.350 0.002 0.000 0.259 247 T C 0.502 175.268 174.700 0.110 0.000 1.009 247 T CA 0.095 62.226 62.100 0.051 0.000 1.103 247 T CB -0.015 68.862 68.868 0.016 0.000 1.099 247 T HN 0.591 nan 8.240 nan 0.000 0.539 248 T N -0.284 114.343 114.554 0.123 0.000 2.766 248 T HA 0.328 4.679 4.350 0.002 0.000 0.295 248 T C -1.485 173.267 174.700 0.087 0.000 1.024 248 T CA -1.173 61.002 62.100 0.125 0.000 1.018 248 T CB 0.450 69.436 68.868 0.196 0.000 1.002 248 T HN -0.098 nan 8.240 nan 0.000 0.532 249 P HA -0.244 nan 4.420 nan 0.000 0.216 249 P C 1.155 178.462 177.300 0.013 0.000 1.167 249 P CA 1.945 65.060 63.100 0.024 0.000 0.933 249 P CB -0.209 31.493 31.700 0.003 0.000 0.793 250 D N -0.406 120.012 120.400 0.031 0.000 2.092 250 D HA -0.190 4.451 4.640 0.002 0.000 0.193 250 D C 1.860 178.239 176.300 0.132 0.000 0.994 250 D CA 1.338 55.364 54.000 0.042 0.000 0.828 250 D CB -1.549 39.337 40.800 0.143 0.000 0.963 250 D HN 0.194 nan 8.370 nan 0.000 0.450 251 I N -0.450 120.226 120.570 0.177 0.000 2.194 251 I HA -0.260 3.911 4.170 0.002 0.000 0.246 251 I C 2.235 178.430 176.117 0.131 0.000 1.093 251 I CA 0.744 62.155 61.300 0.186 0.000 1.355 251 I CB -0.293 37.777 38.000 0.117 0.000 1.046 251 I HN 0.025 nan 8.210 nan 0.000 0.413 252 L N 0.424 121.690 121.223 0.071 0.000 2.027 252 L HA -0.221 4.120 4.340 0.002 0.000 0.206 252 L C 2.600 179.479 176.870 0.015 0.000 1.074 252 L CA 1.777 56.642 54.840 0.042 0.000 0.745 252 L CB -1.032 41.058 42.059 0.051 0.000 0.898 252 L HN 0.250 nan 8.230 nan 0.000 0.433 253 Q N -0.952 118.819 119.800 -0.048 0.000 2.096 253 Q HA -0.280 4.061 4.340 0.002 0.000 0.208 253 Q C 2.104 178.010 176.000 -0.157 0.000 0.993 253 Q CA 2.135 57.847 55.803 -0.152 0.000 0.862 253 Q CB -0.607 27.950 28.738 -0.301 0.000 0.915 253 Q HN 0.543 nan 8.270 nan 0.000 0.416 254 Y N -1.037 119.275 120.300 0.020 0.000 2.421 254 Y HA -0.038 4.513 4.550 0.001 0.000 0.292 254 Y C 2.106 178.017 175.900 0.019 0.000 1.136 254 Y CA 0.794 58.907 58.100 0.020 0.000 1.255 254 Y CB 0.022 38.495 38.460 0.022 0.000 0.991 254 Y HN 0.005 nan 8.280 nan 0.000 0.552 255 V N -0.372 119.624 119.914 0.136 0.000 2.871 255 V HA -0.185 3.936 4.120 0.002 0.000 0.256 255 V C 2.235 178.362 176.094 0.055 0.000 1.082 255 V CA 1.408 63.757 62.300 0.081 0.000 1.105 255 V CB -0.263 31.585 31.823 0.041 0.000 0.713 255 V HN 0.260 nan 8.190 nan 0.000 0.473 256 K N 0.420 120.843 120.400 0.039 0.000 2.167 256 K HA -0.080 4.241 4.320 0.002 0.000 0.203 256 K C 1.545 178.161 176.600 0.028 0.000 1.052 256 K CA 1.043 57.343 56.287 0.021 0.000 0.956 256 K CB 0.106 32.604 32.500 -0.004 0.000 0.735 256 K HN 0.560 nan 8.250 nan 0.000 0.451 257 E N -0.683 119.545 120.200 0.047 0.000 2.444 257 E HA 0.097 4.448 4.350 0.002 0.000 0.191 257 E C 0.508 177.155 176.600 0.078 0.000 1.041 257 E CA 0.267 56.704 56.400 0.061 0.000 0.883 257 E CB 0.645 30.394 29.700 0.082 0.000 1.024 257 E HN 0.474 nan 8.360 nan 0.000 0.470 258 G N 1.292 110.135 108.800 0.073 0.000 2.180 258 G HA2 -0.349 3.612 3.960 0.002 0.000 0.263 258 G HA3 -0.349 3.612 3.960 0.002 0.000 0.263 258 G C 1.078 176.027 174.900 0.082 0.000 0.989 258 G CA 0.639 45.778 45.100 0.066 0.000 0.692 258 G HN 0.295 nan 8.290 nan 0.000 0.526 259 V N -0.285 119.701 119.914 0.120 0.000 2.453 259 V HA 0.186 4.307 4.120 0.002 0.000 0.247 259 V C 1.610 177.757 176.094 0.089 0.000 1.048 259 V CA 1.606 63.976 62.300 0.116 0.000 1.049 259 V CB -0.085 31.845 31.823 0.178 0.000 0.672 259 V HN 0.489 nan 8.190 nan 0.000 0.457 260 I N 0.113 120.745 120.570 0.104 0.000 2.378 260 I HA 0.242 4.413 4.170 0.002 0.000 0.291 260 I C 0.725 176.881 176.117 0.065 0.000 0.992 260 I CA -0.347 61.002 61.300 0.082 0.000 1.154 260 I CB 2.035 40.089 38.000 0.090 0.000 1.315 260 I HN 0.055 nan 8.210 nan 0.000 0.448 261 Q N 4.339 124.173 119.800 0.058 0.000 2.163 261 Q HA 0.289 4.630 4.340 0.002 0.000 0.198 261 Q C 0.075 176.088 176.000 0.022 0.000 0.954 261 Q CA 0.612 56.439 55.803 0.040 0.000 0.851 261 Q CB 0.366 29.127 28.738 0.040 0.000 0.928 261 Q HN 0.742 nan 8.270 nan 0.000 0.459 262 A N -0.849 121.986 122.820 0.025 0.000 2.513 262 A HA 0.639 4.959 4.320 0.002 0.000 0.296 262 A C -0.786 176.788 177.584 -0.015 0.000 1.052 262 A CA -0.438 51.596 52.037 -0.006 0.000 0.714 262 A CB 1.645 20.640 19.000 -0.008 0.000 1.279 262 A HN -0.041 nan 8.150 nan 0.000 0.397 266 Q N -0.202 119.681 119.800 0.138 0.000 2.699 266 Q HA 0.646 4.987 4.340 0.002 0.000 0.240 266 Q C -0.375 175.697 176.000 0.120 0.000 1.033 266 Q CA -1.126 54.775 55.803 0.164 0.000 0.938 266 Q CB 1.580 30.473 28.738 0.258 0.000 1.312 266 Q HN 0.311 nan 8.270 nan 0.000 0.507 267 R N 1.480 122.027 120.500 0.078 0.000 2.868 267 R HA 0.220 4.561 4.340 0.002 0.000 0.289 267 R C -2.037 174.240 176.300 -0.040 0.000 1.443 267 R CA -1.557 54.564 56.100 0.036 0.000 1.651 267 R CB 0.351 30.681 30.300 0.050 0.000 1.242 267 R HN 0.528 nan 8.270 nan 0.000 0.621 268 P HA -0.211 nan 4.420 nan 0.000 0.216 268 P C 0.782 177.972 177.300 -0.184 0.000 1.153 268 P CA 0.920 63.768 63.100 -0.419 0.000 0.858 268 P CB 0.107 31.220 31.700 -0.978 0.000 0.789 273 Y N 1.659 121.802 120.300 -0.262 0.000 2.114 273 Y HA 0.092 4.643 4.550 0.001 0.000 0.284 273 Y C 2.656 178.487 175.900 -0.115 0.000 1.143 273 Y CA 1.872 59.820 58.100 -0.252 0.000 1.135 273 Y CB -0.033 38.211 38.460 -0.360 0.000 0.980 273 Y HN 0.131 nan 8.280 nan 0.000 0.499 274 L N -1.122 120.223 121.223 0.203 0.000 2.141 274 L HA -0.211 4.130 4.340 0.002 0.000 0.209 274 L C 2.454 179.376 176.870 0.087 0.000 1.094 274 L CA 1.109 56.036 54.840 0.146 0.000 0.763 274 L CB -0.632 41.475 42.059 0.080 0.000 0.908 274 L HN 0.147 nan 8.230 nan 0.000 0.437 275 S N -0.289 115.449 115.700 0.063 0.000 2.368 275 S HA -0.142 4.329 4.470 0.002 0.000 0.225 275 S C 2.049 176.684 174.600 0.057 0.000 1.030 275 S CA 1.170 59.409 58.200 0.066 0.000 0.999 275 S CB -0.148 63.102 63.200 0.083 0.000 0.844 275 S HN 0.167 nan 8.310 nan 0.000 0.459 276 V N 1.569 121.492 119.914 0.016 0.000 2.358 276 V HA -0.153 3.968 4.120 0.002 0.000 0.246 276 V C 2.484 178.593 176.094 0.026 0.000 1.047 276 V CA 1.974 64.266 62.300 -0.014 0.000 1.035 276 V CB -1.240 30.508 31.823 -0.126 0.000 0.658 276 V HN 0.503 nan 8.190 nan 0.000 0.452 277 T N 0.098 114.670 114.554 0.030 0.000 2.708 277 T HA -0.173 4.178 4.350 0.002 0.000 0.266 277 T C 1.959 176.749 174.700 0.150 0.000 1.037 277 T CA 1.740 63.900 62.100 0.101 0.000 1.146 277 T CB -0.254 68.701 68.868 0.144 0.000 0.865 277 T HN 0.284 nan 8.240 nan 0.000 0.435 278 V N 1.564 121.541 119.914 0.106 0.000 2.295 278 V HA -0.121 4.000 4.120 0.002 0.000 0.246 278 V C 2.502 178.642 176.094 0.077 0.000 1.049 278 V CA 1.511 63.860 62.300 0.082 0.000 1.024 278 V CB -0.727 31.139 31.823 0.071 0.000 0.648 278 V HN 0.432 nan 8.190 nan 0.000 0.447 279 L N -1.333 119.945 121.223 0.092 0.000 2.083 279 L HA -0.201 4.140 4.340 0.002 0.000 0.209 279 L C 2.488 179.407 176.870 0.082 0.000 1.083 279 L CA 1.855 56.745 54.840 0.083 0.000 0.752 279 L CB -0.734 41.374 42.059 0.081 0.000 0.899 279 L HN 0.415 nan 8.230 nan 0.000 0.433 280 Y N 1.003 121.296 120.300 -0.011 0.000 2.114 280 Y HA -0.149 4.402 4.550 0.002 0.000 0.284 280 Y C 1.499 177.388 175.900 -0.017 0.000 1.143 280 Y CA 0.731 58.819 58.100 -0.019 0.000 1.135 280 Y CB -0.327 38.117 38.460 -0.026 0.000 0.980 280 Y HN -0.090 nan 8.280 nan 0.000 0.499 284 K N 1.812 122.021 120.400 -0.320 0.000 2.031 284 K HA 0.153 4.474 4.320 0.002 0.000 0.205 284 K C 1.928 178.420 176.600 -0.180 0.000 1.049 284 K CA 1.193 57.304 56.287 -0.294 0.000 0.939 284 K CB 0.048 32.272 32.500 -0.461 0.000 0.717 284 K HN 0.508 nan 8.250 nan 0.000 0.438 285 I N -3.418 117.053 120.570 -0.164 0.000 4.082 285 I HA 0.347 4.518 4.170 0.002 0.000 0.337 285 I C 0.318 176.371 176.117 -0.108 0.000 1.352 285 I CA -0.144 61.089 61.300 -0.113 0.000 1.097 285 I CB 0.561 38.506 38.000 -0.091 0.000 1.048 285 I HN 0.077 nan 8.210 nan 0.000 0.393 286 G N 0.941 109.667 108.800 -0.123 0.000 2.675 286 G HA2 -0.152 3.809 3.960 0.002 0.000 0.686 286 G HA3 -0.152 3.809 3.960 0.002 0.000 0.686 286 G C -0.046 174.754 174.900 -0.168 0.000 1.215 286 G CA -0.439 44.584 45.100 -0.127 0.000 0.777 286 G HN -0.063 nan 8.290 nan 0.000 0.638 287 V N 1.551 121.333 119.914 -0.221 0.000 2.233 287 V HA -0.230 3.891 4.120 0.002 0.000 0.247 287 V C 3.004 178.900 176.094 -0.330 0.000 1.050 287 V CA 2.845 64.929 62.300 -0.360 0.000 1.010 287 V CB -0.598 30.863 31.823 -0.604 0.000 0.637 287 V HN 0.783 nan 8.190 nan 0.000 0.444 288 Q N 0.111 119.756 119.800 -0.258 0.000 2.030 288 Q HA -0.199 4.141 4.340 0.002 0.000 0.204 288 Q C 2.145 178.044 176.000 -0.169 0.000 0.986 288 Q CA 1.638 57.317 55.803 -0.207 0.000 0.843 288 Q CB -0.976 27.686 28.738 -0.127 0.000 0.904 288 Q HN 0.623 nan 8.270 nan 0.000 0.420 289 N N 0.041 118.664 118.700 -0.129 0.000 2.149 289 N HA -0.108 4.633 4.740 0.002 0.000 0.188 289 N C 1.751 177.199 175.510 -0.103 0.000 1.019 289 N CA 1.616 54.610 53.050 -0.094 0.000 0.857 289 N CB -0.353 38.088 38.487 -0.077 0.000 0.997 289 N HN 0.292 nan 8.380 nan 0.000 0.426 290 T N 2.038 116.510 114.554 -0.137 0.000 2.737 290 T HA 0.033 4.383 4.350 0.002 0.000 0.265 290 T C 1.361 175.965 174.700 -0.159 0.000 1.038 290 T CA 0.311 62.336 62.100 -0.125 0.000 1.144 290 T CB -0.065 68.723 68.868 -0.133 0.000 0.866 290 T HN 0.076 nan 8.240 nan 0.000 0.434 295 P HA 0.237 nan 4.420 nan 0.000 0.271 295 P C -1.500 175.868 177.300 0.114 0.000 1.216 295 P CA -0.237 62.927 63.100 0.107 0.000 0.771 295 P CB 0.388 32.135 31.700 0.078 0.000 0.864 296 K N 1.090 121.511 120.400 0.034 0.000 2.267 296 K HA 0.759 5.080 4.320 0.002 0.000 0.246 296 K C -0.676 175.865 176.600 -0.098 0.000 0.954 296 K CA -1.102 55.112 56.287 -0.121 0.000 0.824 296 K CB 1.788 34.122 32.500 -0.276 0.000 1.167 296 K HN 0.231 nan 8.250 nan 0.000 0.431 297 V N -2.119 117.709 119.914 -0.142 0.000 3.040 297 V HA 0.567 4.688 4.120 0.002 0.000 0.312 297 V C -1.036 174.998 176.094 -0.100 0.000 1.115 297 V CA -1.139 61.115 62.300 -0.076 0.000 0.998 297 V CB 1.765 33.575 31.823 -0.022 0.000 1.042 297 V HN 0.860 nan 8.190 nan 0.000 0.433 298 K N 1.548 121.911 120.400 -0.061 0.000 2.293 298 K HA 0.764 5.085 4.320 0.002 0.000 0.267 298 K C -1.499 175.078 176.600 -0.039 0.000 1.010 298 K CA -0.507 55.746 56.287 -0.056 0.000 0.875 298 K CB 1.755 34.230 32.500 -0.042 0.000 1.106 298 K HN 0.722 nan 8.250 nan 0.000 0.450 299 V N 4.152 124.044 119.914 -0.036 0.000 2.444 299 V HA 0.146 4.267 4.120 0.002 0.000 0.294 299 V C -0.213 175.868 176.094 -0.022 0.000 1.022 299 V CA -0.783 61.501 62.300 -0.026 0.000 0.850 299 V CB 1.566 33.378 31.823 -0.018 0.000 0.992 299 V HN 0.956 nan 8.190 nan 0.000 0.426 300 D N 4.144 124.531 120.400 -0.023 0.000 2.751 300 D HA -0.219 4.422 4.640 0.002 0.000 0.233 300 D C 1.365 177.657 176.300 -0.014 0.000 1.149 300 D CA 1.635 55.624 54.000 -0.018 0.000 0.682 300 D CB -0.843 39.948 40.800 -0.015 0.000 1.068 300 D HN 1.464 nan 8.370 nan 0.000 0.429 301 G N -0.658 108.132 108.800 -0.016 0.000 2.184 301 G HA2 -0.367 3.594 3.960 0.002 0.000 0.264 301 G HA3 -0.367 3.594 3.960 0.002 0.000 0.264 301 G C 0.348 175.240 174.900 -0.013 0.000 0.975 301 G CA 0.953 46.045 45.100 -0.014 0.000 0.642 301 G HN 0.525 nan 8.290 nan 0.000 0.536 302 K N 0.348 120.739 120.400 -0.015 0.000 2.259 302 K HA 0.679 5.000 4.320 0.002 0.000 0.252 302 K C 0.315 176.892 176.600 -0.039 0.000 0.936 302 K CA -0.698 55.582 56.287 -0.013 0.000 0.810 302 K CB 1.929 34.431 32.500 0.004 0.000 1.143 302 K HN 0.190 nan 8.250 nan 0.000 0.427 303 V N 3.849 123.728 119.914 -0.058 0.000 2.572 303 V HA 0.165 4.286 4.120 0.002 0.000 0.291 303 V C 0.124 176.090 176.094 -0.213 0.000 1.039 303 V CA 0.064 62.271 62.300 -0.156 0.000 1.055 303 V CB 0.979 32.691 31.823 -0.185 0.000 0.969 303 V HN 0.770 nan 8.190 nan 0.000 0.482 304 D N 2.189 122.408 120.400 -0.303 0.000 2.477 304 D HA 0.464 5.105 4.640 0.002 0.000 0.234 304 D C -1.517 174.510 176.300 -0.456 0.000 1.048 304 D CA -0.441 53.430 54.000 -0.216 0.000 0.959 304 D CB 2.005 42.789 40.800 -0.027 0.000 1.408 304 D HN 0.377 nan 8.370 nan 0.000 0.496 305 Y N -0.039 120.323 120.300 0.103 0.000 2.341 305 Y HA 0.550 5.101 4.550 0.001 0.000 0.338 305 Y C -0.203 175.770 175.900 0.122 0.000 0.965 305 Y CA -0.800 57.359 58.100 0.099 0.000 1.108 305 Y CB 2.050 40.566 38.460 0.093 0.000 1.180 305 Y HN -0.069 nan 8.280 nan 0.000 0.458 306 V N 5.399 125.435 119.914 0.205 0.000 2.612 306 V HA 0.372 4.493 4.120 0.002 0.000 0.301 306 V C -0.513 175.643 176.094 0.103 0.000 1.059 306 V CA -0.894 61.511 62.300 0.175 0.000 0.886 306 V CB 2.019 33.962 31.823 0.201 0.000 1.007 306 V HN 0.640 nan 8.190 nan 0.000 0.426 307 I N 3.630 124.219 120.570 0.032 0.000 2.306 307 I HA 0.284 4.455 4.170 0.002 0.000 0.288 307 I C -0.293 175.801 176.117 -0.038 0.000 1.036 307 I CA -0.204 61.099 61.300 0.005 0.000 1.221 307 I CB 1.235 39.231 38.000 -0.008 0.000 1.385 307 I HN 0.608 nan 8.210 nan 0.000 0.472 308 D N 5.011 125.422 120.400 0.018 0.000 2.393 308 D HA 0.040 4.681 4.640 0.002 0.000 0.232 308 D C 1.362 177.679 176.300 0.028 0.000 1.192 308 D CA -0.293 53.729 54.000 0.037 0.000 0.882 308 D CB 0.998 41.845 40.800 0.078 0.000 1.038 308 D HN 0.598 nan 8.370 nan 0.000 0.499 309 T N 1.144 115.705 114.554 0.012 0.000 3.163 309 T HA 0.275 4.626 4.350 0.002 0.000 0.260 309 T C 1.174 175.904 174.700 0.049 0.000 1.156 309 T CA -0.012 62.102 62.100 0.022 0.000 1.072 309 T CB -0.826 68.047 68.868 0.009 0.000 0.937 309 T HN 0.648 nan 8.240 nan 0.000 0.528 310 G N 0.783 109.623 108.800 0.066 0.000 2.901 310 G HA2 0.003 3.964 3.960 0.002 0.000 0.654 310 G HA3 0.003 3.964 3.960 0.002 0.000 0.654 310 G C -0.431 174.520 174.900 0.085 0.000 1.550 310 G CA -0.466 44.678 45.100 0.074 0.000 0.978 310 G HN 1.511 nan 8.290 nan 0.000 0.566 311 V N -2.309 117.652 119.914 0.077 0.000 2.735 311 V HA 0.817 4.938 4.120 0.002 0.000 0.310 311 V C -0.748 175.372 176.094 0.043 0.000 1.061 311 V CA -1.226 61.112 62.300 0.062 0.000 0.913 311 V CB 2.430 34.280 31.823 0.045 0.000 1.005 311 V HN 0.727 nan 8.190 nan 0.000 0.428 312 D N 2.959 123.379 120.400 0.034 0.000 2.427 312 D HA 0.382 5.023 4.640 0.002 0.000 0.226 312 D C -0.253 175.996 176.300 -0.084 0.000 1.076 312 D CA -0.143 53.876 54.000 0.032 0.000 0.849 312 D CB 2.066 42.970 40.800 0.174 0.000 1.052 312 D HN 0.480 nan 8.370 nan 0.000 0.515 313 V N 2.902 122.775 119.914 -0.068 0.000 2.446 313 V HA 0.073 4.194 4.120 0.002 0.000 0.276 313 V C 0.498 176.517 176.094 -0.124 0.000 1.030 313 V CA -0.244 61.992 62.300 -0.106 0.000 1.033 313 V CB 0.983 32.767 31.823 -0.065 0.000 0.993 313 V HN 0.224 nan 8.190 nan 0.000 0.477 314 V N 5.259 125.058 119.914 -0.193 0.000 2.417 314 V HA 0.640 4.761 4.120 0.002 0.000 0.291 314 V C 0.369 176.395 176.094 -0.113 0.000 1.024 314 V CA -0.317 61.862 62.300 -0.202 0.000 0.861 314 V CB 1.882 33.455 31.823 -0.417 0.000 0.985 314 V HN 1.002 nan 8.190 nan 0.000 0.436 315 T N 2.274 116.792 114.554 -0.061 0.000 2.883 315 T HA 0.547 4.898 4.350 0.002 0.000 0.284 315 T C -2.343 172.352 174.700 -0.008 0.000 1.041 315 T CA -2.168 59.916 62.100 -0.026 0.000 1.007 315 T CB 2.325 71.185 68.868 -0.014 0.000 1.220 315 T HN 0.308 nan 8.240 nan 0.000 0.552 316 P HA 0.053 nan 4.420 nan 0.000 0.221 316 P C 1.480 178.789 177.300 0.016 0.000 1.150 316 P CA 0.559 63.669 63.100 0.016 0.000 0.800 316 P CB 0.136 31.850 31.700 0.023 0.000 0.787 317 E N 0.272 120.479 120.200 0.013 0.000 2.077 317 E HA -0.148 4.203 4.350 0.002 0.000 0.193 317 E C 0.827 177.438 176.600 0.019 0.000 0.989 317 E CA 1.326 57.734 56.400 0.013 0.000 0.800 317 E CB -0.625 29.081 29.700 0.009 0.000 0.746 317 E HN 0.473 nan 8.360 nan 0.000 0.452 318 N N 0.273 118.986 118.700 0.022 0.000 2.389 318 N HA 0.004 4.745 4.740 0.002 0.000 0.260 318 N C 0.931 176.480 175.510 0.065 0.000 1.191 318 N CA -0.064 53.009 53.050 0.039 0.000 0.885 318 N CB 0.134 38.644 38.487 0.040 0.000 1.162 318 N HN -0.041 nan 8.380 nan 0.000 0.512 319 L N -0.467 120.788 121.223 0.054 0.000 2.465 319 L HA 0.124 4.465 4.340 0.002 0.000 0.224 319 L C 0.552 177.482 176.870 0.099 0.000 1.145 319 L CA 1.595 56.482 54.840 0.078 0.000 0.834 319 L CB -0.227 41.860 42.059 0.047 0.000 0.944 319 L HN 0.182 nan 8.230 nan 0.000 0.451 320 D N -1.093 119.348 120.400 0.069 0.000 2.380 320 D HA -0.043 4.598 4.640 0.002 0.000 0.212 320 D C 1.673 177.999 176.300 0.043 0.000 1.021 320 D CA 0.489 54.517 54.000 0.047 0.000 0.884 320 D CB 0.343 41.159 40.800 0.026 0.000 1.001 320 D HN 0.503 nan 8.370 nan 0.000 0.506 321 E N 0.124 120.359 120.200 0.058 0.000 2.107 321 E HA -0.150 4.201 4.350 0.002 0.000 0.191 321 E C 1.796 178.432 176.600 0.059 0.000 0.982 321 E CA 0.446 56.873 56.400 0.045 0.000 0.809 321 E CB -0.037 29.692 29.700 0.049 0.000 0.756 321 E HN 0.262 nan 8.360 nan 0.000 0.459 322 Y N 1.481 121.773 120.300 -0.013 0.000 2.181 322 Y HA -0.208 4.343 4.550 0.001 0.000 0.288 322 Y C 1.991 177.879 175.900 -0.021 0.000 1.146 322 Y CA 1.052 59.143 58.100 -0.015 0.000 1.164 322 Y CB -0.161 38.292 38.460 -0.011 0.000 0.982 322 Y HN -0.062 nan 8.280 nan 0.000 0.515 323 L N 0.662 121.860 121.223 -0.041 0.000 2.046 323 L HA -0.189 4.152 4.340 0.002 0.000 0.208 323 L C 2.448 179.222 176.870 -0.159 0.000 1.077 323 L CA 2.003 56.769 54.840 -0.125 0.000 0.747 323 L CB -1.037 41.011 42.059 -0.017 0.000 0.896 323 L HN 0.140 nan 8.230 nan 0.000 0.432 324 K N 0.373 120.713 120.400 -0.100 0.000 2.026 324 K HA -0.144 4.177 4.320 0.002 0.000 0.208 324 K C 1.235 177.760 176.600 -0.125 0.000 1.048 324 K CA 1.166 57.399 56.287 -0.090 0.000 0.929 324 K CB -0.193 32.277 32.500 -0.050 0.000 0.713 324 K HN 0.150 nan 8.250 nan 0.000 0.439 328 E N 0.892 121.020 120.200 -0.120 0.000 2.230 328 E HA 0.072 4.422 4.350 0.002 0.000 0.192 328 E C 1.709 178.249 176.600 -0.100 0.000 0.987 328 E CA 0.674 57.016 56.400 -0.096 0.000 0.841 328 E CB 0.328 29.980 29.700 -0.080 0.000 0.783 328 E HN 0.296 nan 8.360 nan 0.000 0.481 329 L N -0.245 120.904 121.223 -0.123 0.000 2.599 329 L HA 0.127 4.468 4.340 0.002 0.000 0.230 329 L C 1.290 178.074 176.870 -0.143 0.000 1.141 329 L CA 0.435 55.202 54.840 -0.121 0.000 0.877 329 L CB -0.024 41.961 42.059 -0.124 0.000 1.009 329 L HN 0.293 nan 8.230 nan 0.000 0.447 330 G N 0.961 109.670 108.800 -0.152 0.000 2.157 330 G HA2 -0.268 3.693 3.960 0.002 0.000 0.239 330 G HA3 -0.268 3.693 3.960 0.002 0.000 0.239 330 G C 0.273 175.020 174.900 -0.255 0.000 0.982 330 G CA -0.044 44.955 45.100 -0.168 0.000 0.650 330 G HN 0.362 nan 8.290 nan 0.000 0.527 331 I N 2.069 122.470 120.570 -0.281 0.000 2.905 331 I HA 0.257 4.428 4.170 0.002 0.000 0.297 331 I C -1.666 174.304 176.117 -0.244 0.000 1.358 331 I CA -1.746 59.341 61.300 -0.354 0.000 0.975 331 I CB 0.915 38.654 38.000 -0.435 0.000 1.857 331 I HN -0.019 nan 8.210 nan 0.000 0.612 332 P HA 0.403 nan 4.420 nan 0.000 0.272 332 P C 0.589 177.816 177.300 -0.122 0.000 1.230 332 P CA 0.076 63.087 63.100 -0.148 0.000 0.788 332 P CB 1.541 33.171 31.700 -0.117 0.000 0.949 333 I N 0.000 120.510 120.570 -0.100 0.000 2.984 333 I HA 0.000 4.171 4.170 0.002 0.000 0.288 333 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 333 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 333 I HN 0.000 nan 8.210 nan 0.000 0.494