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 3iax_1_A DATA FIRST_RESID 32 DATA SEQUENCE DSGRPIGVVP FQWAGPGAAP EDIGGIVAAD LRNSGKFNPL DRARLPQQPG DATA SEQUENCE SAQEVQPAAW SALGIDAVVV GQVTPNPDGS YNVAYQLVDT GGAPGTVLAQ DATA SEQUENCE NSYKVNKQWL RYAGHTASDE VFEKLTGIKG AFRTRIAYVV QTNGGQFPYE DATA SEQUENCE LRVSDYDGYN QFVVHRSPQP LMSPAWSPDG SKLAYVTFES GRSALVIQTL DATA SEQUENCE ANGAVRQVAS FPRHNGAPAF SPDGSKLAFA LSKTGSLNLY VMDLASGQIR DATA SEQUENCE QVTDGRSNNT EPTWFPDSQN LAFTSDQAGR PQVYKVNING GAPQRITWEG DATA SEQUENCE SQNQDADVSS DGKFMVMVSS NGGQQHIAKQ DLATGGVQVL SSTFLDETPS DATA SEQUENCE LAPNGTMVIY SSSQGMGSVL NLVSTDGRFK ARLPATDGQV KFPAWSPYL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.317 176.300 0.029 0.000 2.045 32 D CA 0.000 54.008 54.000 0.012 0.000 0.868 32 D CB 0.000 40.807 40.800 0.012 0.000 0.688 33 S N -0.265 115.451 115.700 0.027 0.000 2.638 33 S HA 0.698 5.169 4.470 0.002 0.000 0.302 33 S C 0.115 174.724 174.600 0.015 0.000 1.096 33 S CA -0.028 58.197 58.200 0.042 0.000 0.953 33 S CB 1.707 64.937 63.200 0.049 0.000 1.107 33 S HN 0.325 nan 8.310 nan 0.000 0.503 34 G N 0.976 109.783 108.800 0.012 0.000 2.636 34 G HA2 0.306 4.267 3.960 0.002 0.000 0.246 34 G HA3 0.306 4.267 3.960 0.002 0.000 0.246 34 G C -0.106 174.768 174.900 -0.044 0.000 1.216 34 G CA -0.480 44.593 45.100 -0.045 0.000 0.854 34 G HN 0.779 nan 8.290 nan 0.000 0.572 35 R N 1.395 121.808 120.500 -0.145 0.000 2.504 35 R HA 0.040 4.381 4.340 0.002 0.000 0.291 35 R C -2.320 174.034 176.300 0.089 0.000 0.974 35 R CA -0.653 55.408 56.100 -0.065 0.000 1.077 35 R CB -0.050 30.152 30.300 -0.164 0.000 0.926 35 R HN 0.120 nan 8.270 nan 0.000 0.407 36 P HA 0.069 nan 4.420 nan 0.000 0.268 36 P C -0.712 176.690 177.300 0.169 0.000 1.204 36 P CA 0.209 63.386 63.100 0.129 0.000 0.768 36 P CB 0.579 32.343 31.700 0.108 0.000 0.842 37 I N 1.416 122.086 120.570 0.166 0.000 2.775 37 I HA 0.544 4.716 4.170 0.002 0.000 0.295 37 I C -0.551 175.618 176.117 0.088 0.000 1.287 37 I CA -0.714 60.654 61.300 0.114 0.000 1.029 37 I CB 2.004 40.066 38.000 0.104 0.000 1.282 37 I HN 0.386 nan 8.210 nan 0.000 0.426 38 G N 6.215 115.010 108.800 -0.008 0.000 2.319 38 G HA2 0.551 4.513 3.960 0.002 0.000 0.308 38 G HA3 0.551 4.513 3.960 0.002 0.000 0.308 38 G C -1.163 173.666 174.900 -0.119 0.000 1.117 38 G CA -0.303 44.787 45.100 -0.016 0.000 0.903 38 G HN 0.365 nan 8.290 nan 0.000 0.436 39 V N 3.863 123.791 119.914 0.023 0.000 2.334 39 V HA 0.226 4.347 4.120 0.002 0.000 0.281 39 V C 0.173 176.336 176.094 0.115 0.000 1.016 39 V CA -0.644 61.679 62.300 0.038 0.000 0.832 39 V CB 1.397 33.240 31.823 0.033 0.000 0.999 39 V HN 0.529 nan 8.190 nan 0.000 0.439 40 V N 8.042 128.025 119.914 0.114 0.000 2.498 40 V HA 0.288 4.409 4.120 0.002 0.000 0.279 40 V C -2.050 174.188 176.094 0.241 0.000 1.048 40 V CA -1.962 60.435 62.300 0.162 0.000 0.967 40 V CB 1.414 33.301 31.823 0.108 0.000 0.988 40 V HN 0.704 nan 8.190 nan 0.000 0.473 41 P HA -0.013 nan 4.420 nan 0.000 0.263 41 P C -0.522 176.984 177.300 0.344 0.000 1.175 41 P CA 0.236 63.480 63.100 0.241 0.000 0.761 41 P CB 0.105 31.896 31.700 0.152 0.000 0.794 42 F N 1.461 121.443 119.950 0.052 0.000 2.410 42 F HA 0.177 4.705 4.527 0.002 0.000 0.334 42 F C 1.506 177.377 175.800 0.118 0.000 1.134 42 F CA -0.188 57.858 58.000 0.076 0.000 1.227 42 F CB 0.094 39.136 39.000 0.070 0.000 1.194 42 F HN 0.277 nan 8.300 nan 0.000 0.571 43 Q N 3.260 123.179 119.800 0.197 0.000 2.296 43 Q HA 0.045 4.386 4.340 0.002 0.000 0.262 43 Q C -0.967 175.213 176.000 0.301 0.000 0.981 43 Q CA -0.145 55.769 55.803 0.184 0.000 0.905 43 Q CB 0.768 29.554 28.738 0.079 0.000 1.186 43 Q HN 0.767 nan 8.270 nan 0.000 0.399 44 W N 4.129 125.482 121.300 0.089 0.000 2.411 44 W HA 0.593 5.255 4.660 0.003 0.000 0.317 44 W C -1.592 174.972 176.519 0.074 0.000 1.030 44 W CA -0.954 56.446 57.345 0.093 0.000 1.239 44 W CB 1.070 30.581 29.460 0.086 0.000 1.304 44 W HN 0.675 nan 8.180 nan 0.000 0.437 45 A N 5.569 128.085 122.820 -0.507 0.000 2.621 45 A HA 0.714 5.035 4.320 0.002 0.000 0.329 45 A C 0.234 177.124 177.584 -1.157 0.000 1.458 45 A CA 0.570 52.212 52.037 -0.658 0.000 1.052 45 A CB -0.111 18.697 19.000 -0.320 0.000 1.142 45 A HN 1.145 nan 8.150 nan 0.000 0.523 46 G N 1.934 110.039 108.800 -1.159 0.000 2.350 46 G HA2 0.346 4.307 3.960 0.002 0.000 0.276 46 G HA3 0.346 4.307 3.960 0.002 0.000 0.276 46 G C -3.239 171.537 174.900 -0.208 0.000 1.313 46 G CA -0.718 43.935 45.100 -0.745 0.000 0.903 46 G HN 0.352 nan 8.290 nan 0.000 0.490 47 P HA 0.290 nan 4.420 nan 0.000 0.255 47 P C 1.260 178.801 177.300 0.401 0.000 1.151 47 P CA 2.059 65.302 63.100 0.238 0.000 0.767 47 P CB 0.084 31.949 31.700 0.274 0.000 0.736 48 G N 3.298 112.253 108.800 0.258 0.000 2.684 48 G HA2 -0.241 3.721 3.960 0.002 0.000 0.332 48 G HA3 -0.241 3.721 3.960 0.002 0.000 0.332 48 G C 0.251 175.372 174.900 0.368 0.000 1.306 48 G CA 0.243 45.486 45.100 0.239 0.000 1.002 48 G HN 0.822 nan 8.290 nan 0.000 0.545 49 A N -0.135 122.813 122.820 0.213 0.000 2.295 49 A HA 0.901 5.222 4.320 0.002 0.000 0.318 49 A C 0.820 178.208 177.584 -0.326 0.000 1.134 49 A CA 0.910 52.983 52.037 0.060 0.000 0.827 49 A CB 0.858 19.852 19.000 -0.010 0.000 1.136 49 A HN 2.477 nan 8.150 nan 0.000 0.493 50 A N 2.281 124.557 122.820 -0.908 0.000 2.547 50 A HA 0.409 4.730 4.320 0.002 0.000 0.233 50 A C -0.933 176.187 177.584 -0.774 0.000 1.067 50 A CA -0.139 50.985 52.037 -1.522 0.000 0.763 50 A CB -0.370 18.035 19.000 -0.991 0.000 1.007 50 A HN 0.679 nan 8.150 nan 0.000 0.506 51 P HA 0.090 nan 4.420 nan 0.000 0.231 51 P C 0.068 177.164 177.300 -0.341 0.000 1.168 51 P CA 1.058 63.912 63.100 -0.411 0.000 0.779 51 P CB 0.346 31.817 31.700 -0.382 0.000 0.844 52 E N -0.530 119.438 120.200 -0.386 0.000 2.372 52 E HA 0.253 4.605 4.350 0.002 0.000 0.279 52 E C -1.614 174.810 176.600 -0.292 0.000 0.946 52 E CA -0.616 55.602 56.400 -0.302 0.000 0.769 52 E CB 0.955 30.479 29.700 -0.293 0.000 1.230 52 E HN -0.330 nan 8.360 nan 0.000 0.442 53 D N 5.101 125.349 120.400 -0.253 0.000 2.470 53 D HA 0.101 4.743 4.640 0.002 0.000 0.226 53 D C 0.940 177.052 176.300 -0.313 0.000 1.196 53 D CA -0.102 53.760 54.000 -0.230 0.000 0.979 53 D CB 0.146 40.842 40.800 -0.173 0.000 1.059 53 D HN 0.417 nan 8.370 nan 0.000 0.515 54 I N 2.204 122.536 120.570 -0.395 0.000 2.286 54 I HA -0.121 4.051 4.170 0.002 0.000 0.248 54 I C 2.294 177.933 176.117 -0.796 0.000 1.115 54 I CA 0.950 61.888 61.300 -0.603 0.000 1.392 54 I CB -1.191 36.413 38.000 -0.662 0.000 1.065 54 I HN 0.418 nan 8.210 nan 0.000 0.418 55 G N 0.146 108.471 108.800 -0.791 0.000 2.534 55 G HA2 -0.066 3.895 3.960 0.002 0.000 0.217 55 G HA3 -0.066 3.895 3.960 0.002 0.000 0.217 55 G C 1.699 176.469 174.900 -0.217 0.000 1.128 55 G CA 0.687 45.531 45.100 -0.426 0.000 0.784 55 G HN 0.480 nan 8.290 nan 0.000 0.542 56 G N 1.103 109.771 108.800 -0.221 0.000 2.394 56 G HA2 -0.095 3.866 3.960 0.002 0.000 0.215 56 G HA3 -0.095 3.866 3.960 0.002 0.000 0.215 56 G C 1.709 176.479 174.900 -0.216 0.000 1.165 56 G CA 0.567 45.566 45.100 -0.169 0.000 0.784 56 G HN 0.418 nan 8.290 nan 0.000 0.535 57 I N 0.448 120.836 120.570 -0.303 0.000 2.179 57 I HA -0.176 3.995 4.170 0.002 0.000 0.242 57 I C 2.784 178.712 176.117 -0.314 0.000 1.088 57 I CA 0.660 61.750 61.300 -0.349 0.000 1.357 57 I CB -0.245 37.465 38.000 -0.484 0.000 1.051 57 I HN 0.018 nan 8.210 nan 0.000 0.409 58 V N 0.931 120.652 119.914 -0.321 0.000 2.343 58 V HA -0.298 3.823 4.120 0.002 0.000 0.247 58 V C 2.665 178.613 176.094 -0.244 0.000 1.051 58 V CA 1.981 64.109 62.300 -0.286 0.000 1.036 58 V CB -1.001 30.687 31.823 -0.224 0.000 0.654 58 V HN 0.504 nan 8.190 nan 0.000 0.451 59 A N -0.053 122.660 122.820 -0.178 0.000 1.877 59 A HA -0.096 4.225 4.320 0.002 0.000 0.216 59 A C 2.404 179.898 177.584 -0.151 0.000 1.186 59 A CA 2.094 54.054 52.037 -0.129 0.000 0.620 59 A CB -0.753 18.204 19.000 -0.073 0.000 0.822 59 A HN 0.562 nan 8.150 nan 0.000 0.443 60 A N -0.309 122.418 122.820 -0.154 0.000 1.929 60 A HA -0.116 4.205 4.320 0.002 0.000 0.216 60 A C 1.787 179.292 177.584 -0.133 0.000 1.176 60 A CA 1.710 53.676 52.037 -0.118 0.000 0.628 60 A CB -0.505 18.449 19.000 -0.076 0.000 0.816 60 A HN 0.443 nan 8.150 nan 0.000 0.444 61 D N 0.248 120.501 120.400 -0.246 0.000 2.104 61 D HA -0.129 4.512 4.640 0.002 0.000 0.194 61 D C 1.948 177.955 176.300 -0.489 0.000 0.994 61 D CA 1.170 54.863 54.000 -0.512 0.000 0.830 61 D CB -0.326 39.781 40.800 -1.156 0.000 0.959 61 D HN 0.433 nan 8.370 nan 0.000 0.452 62 L N 0.224 121.231 121.223 -0.360 0.000 2.093 62 L HA -0.084 4.258 4.340 0.002 0.000 0.208 62 L C 2.643 179.575 176.870 0.103 0.000 1.085 62 L CA 0.708 55.518 54.840 -0.051 0.000 0.755 62 L CB -0.221 41.736 42.059 -0.169 0.000 0.904 62 L HN -0.035 nan 8.230 nan 0.000 0.435 63 R N 0.367 120.805 120.500 -0.104 0.000 2.066 63 R HA -0.153 4.188 4.340 0.002 0.000 0.232 63 R C 2.113 178.107 176.300 -0.511 0.000 1.131 63 R CA 1.489 57.387 56.100 -0.337 0.000 0.955 63 R CB -0.094 29.906 30.300 -0.501 0.000 0.851 63 R HN 0.359 nan 8.270 nan 0.000 0.432 64 N N 0.511 119.079 118.700 -0.220 0.000 2.184 64 N HA -0.182 4.560 4.740 0.002 0.000 0.190 64 N C 1.660 177.384 175.510 0.357 0.000 1.011 64 N CA 1.939 55.133 53.050 0.240 0.000 0.867 64 N CB -0.322 38.426 38.487 0.436 0.000 0.993 64 N HN 0.365 nan 8.380 nan 0.000 0.433 65 S N -1.333 114.555 115.700 0.313 0.000 2.522 65 S HA 0.165 4.636 4.470 0.002 0.000 0.227 65 S C 1.621 176.389 174.600 0.280 0.000 0.986 65 S CA 0.858 59.254 58.200 0.326 0.000 0.929 65 S CB 0.032 63.507 63.200 0.458 0.000 0.769 65 S HN 0.468 nan 8.310 nan 0.000 0.529 66 G N 1.306 110.248 108.800 0.236 0.000 2.234 66 G HA2 -0.340 3.621 3.960 0.002 0.000 0.260 66 G HA3 -0.340 3.621 3.960 0.002 0.000 0.260 66 G C 0.868 175.822 174.900 0.091 0.000 0.987 66 G CA 0.610 45.819 45.100 0.181 0.000 0.625 66 G HN 0.548 nan 8.290 nan 0.000 0.532 67 K N -0.812 119.654 120.400 0.110 0.000 2.305 67 K HA 0.394 4.715 4.320 0.002 0.000 0.199 67 K C 0.096 176.373 176.600 -0.538 0.000 1.047 67 K CA 0.591 56.762 56.287 -0.193 0.000 0.976 67 K CB 0.074 32.477 32.500 -0.163 0.000 0.765 67 K HN 0.394 nan 8.250 nan 0.000 0.474 68 F N -0.248 119.747 119.950 0.075 0.000 2.565 68 F HA 0.269 4.797 4.527 0.002 0.000 0.313 68 F C -0.344 175.448 175.800 -0.013 0.000 1.091 68 F CA -1.273 56.749 58.000 0.036 0.000 0.915 68 F CB 1.421 40.455 39.000 0.056 0.000 1.208 68 F HN -0.175 nan 8.300 nan 0.000 0.453 69 N N 3.546 122.345 118.700 0.164 0.000 2.707 69 N HA 0.388 5.129 4.740 0.002 0.000 0.235 69 N C -2.949 172.624 175.510 0.105 0.000 1.028 69 N CA -1.706 51.397 53.050 0.087 0.000 0.906 69 N CB 1.039 39.567 38.487 0.067 0.000 1.131 69 N HN 0.164 nan 8.380 nan 0.000 0.509 70 P HA -0.016 nan 4.420 nan 0.000 0.267 70 P C -0.268 177.080 177.300 0.081 0.000 1.205 70 P CA -0.357 62.785 63.100 0.070 0.000 0.765 70 P CB 0.646 32.357 31.700 0.018 0.000 0.828 71 L N 3.806 125.100 121.223 0.119 0.000 2.499 71 L HA 0.071 4.412 4.340 0.002 0.000 0.273 71 L C 0.580 177.513 176.870 0.105 0.000 1.195 71 L CA 0.365 55.282 54.840 0.129 0.000 0.882 71 L CB -0.369 41.809 42.059 0.199 0.000 1.133 71 L HN 0.363 nan 8.230 nan 0.000 0.483 72 D N 3.786 124.233 120.400 0.079 0.000 2.506 72 D HA -0.101 4.540 4.640 0.002 0.000 0.234 72 D C 1.071 177.414 176.300 0.071 0.000 1.143 72 D CA 0.231 54.269 54.000 0.064 0.000 0.871 72 D CB 0.768 41.598 40.800 0.050 0.000 1.190 72 D HN 0.696 nan 8.370 nan 0.000 0.459 73 R N 3.029 123.568 120.500 0.065 0.000 2.096 73 R HA -0.173 4.168 4.340 0.002 0.000 0.235 73 R C 1.879 178.214 176.300 0.058 0.000 1.127 73 R CA 1.613 57.757 56.100 0.073 0.000 0.968 73 R CB -0.195 30.141 30.300 0.059 0.000 0.861 73 R HN 0.519 nan 8.270 nan 0.000 0.440 74 A N 1.022 123.867 122.820 0.042 0.000 2.015 74 A HA -0.097 4.224 4.320 0.002 0.000 0.219 74 A C 1.716 179.309 177.584 0.016 0.000 1.163 74 A CA 1.027 53.081 52.037 0.028 0.000 0.646 74 A CB -0.228 18.787 19.000 0.024 0.000 0.806 74 A HN 0.345 nan 8.150 nan 0.000 0.448 75 R N -0.957 119.554 120.500 0.019 0.000 2.334 75 R HA 0.212 4.553 4.340 0.002 0.000 0.220 75 R C -0.789 175.487 176.300 -0.039 0.000 0.917 75 R CA -0.425 55.673 56.100 -0.004 0.000 1.073 75 R CB -0.186 30.119 30.300 0.009 0.000 1.056 75 R HN 0.262 nan 8.270 nan 0.000 0.506 76 L N 2.898 124.109 121.223 -0.021 0.000 2.453 76 L HA 0.076 4.418 4.340 0.002 0.000 0.272 76 L C -0.873 175.881 176.870 -0.193 0.000 1.182 76 L CA -1.241 53.547 54.840 -0.086 0.000 0.858 76 L CB 0.483 42.585 42.059 0.072 0.000 1.120 76 L HN -0.027 nan 8.230 nan 0.000 0.474 77 P HA -0.063 nan 4.420 nan 0.000 0.231 77 P C -0.729 176.425 177.300 -0.242 0.000 1.168 77 P CA 0.549 63.429 63.100 -0.366 0.000 0.779 77 P CB 0.482 31.820 31.700 -0.604 0.000 0.844 78 Q N -1.704 117.989 119.800 -0.179 0.000 2.438 78 Q HA 0.367 4.708 4.340 0.002 0.000 0.272 78 Q C -1.069 175.025 176.000 0.158 0.000 0.994 78 Q CA -0.730 55.081 55.803 0.013 0.000 0.887 78 Q CB 0.891 29.659 28.738 0.049 0.000 1.432 78 Q HN -0.216 nan 8.270 nan 0.000 0.392 79 Q N 2.156 122.030 119.800 0.124 0.000 2.730 79 Q HA 0.331 4.673 4.340 0.002 0.000 0.244 79 Q C -2.185 173.888 176.000 0.121 0.000 1.176 79 Q CA -1.940 53.948 55.803 0.141 0.000 1.024 79 Q CB 0.737 29.536 28.738 0.101 0.000 1.215 79 Q HN 0.456 nan 8.270 nan 0.000 0.542 80 P HA 0.113 nan 4.420 nan 0.000 0.275 80 P C 0.231 177.549 177.300 0.030 0.000 1.227 80 P CA 0.026 63.179 63.100 0.088 0.000 0.781 80 P CB 1.456 33.223 31.700 0.111 0.000 0.906 81 G N 0.372 109.176 108.800 0.006 0.000 3.159 81 G HA2 0.246 4.207 3.960 0.002 0.000 0.232 81 G HA3 0.246 4.207 3.960 0.002 0.000 0.232 81 G C 0.200 175.063 174.900 -0.061 0.000 1.116 81 G CA 0.192 45.278 45.100 -0.023 0.000 0.767 81 G HN 0.678 nan 8.290 nan 0.000 0.547 82 S N -2.289 113.376 115.700 -0.057 0.000 2.672 82 S HA 0.618 5.089 4.470 0.002 0.000 0.271 82 S C 1.027 175.585 174.600 -0.070 0.000 1.171 82 S CA 0.320 58.473 58.200 -0.077 0.000 0.817 82 S CB 1.060 64.224 63.200 -0.060 0.000 1.150 82 S HN 0.589 nan 8.310 nan 0.000 0.478 83 A N 0.283 123.055 122.820 -0.079 0.000 2.070 83 A HA -0.032 4.289 4.320 0.002 0.000 0.220 83 A C 1.894 179.453 177.584 -0.042 0.000 1.159 83 A CA 1.721 53.716 52.037 -0.071 0.000 0.656 83 A CB -0.937 18.015 19.000 -0.079 0.000 0.800 83 A HN 0.807 nan 8.150 nan 0.000 0.453 84 Q N -0.703 119.079 119.800 -0.030 0.000 2.391 84 Q HA 0.056 4.397 4.340 0.002 0.000 0.211 84 Q C 0.716 176.719 176.000 0.004 0.000 0.908 84 Q CA 0.614 56.409 55.803 -0.013 0.000 0.920 84 Q CB 0.062 28.791 28.738 -0.015 0.000 1.056 84 Q HN 0.718 nan 8.270 nan 0.000 0.523 85 E N 1.131 121.335 120.200 0.006 0.000 2.365 85 E HA 0.080 4.432 4.350 0.002 0.000 0.188 85 E C -0.648 175.989 176.600 0.063 0.000 1.102 85 E CA -0.105 56.312 56.400 0.028 0.000 0.927 85 E CB 0.498 30.211 29.700 0.022 0.000 1.073 85 E HN 0.022 nan 8.360 nan 0.000 0.467 86 V N 1.528 121.479 119.914 0.062 0.000 2.398 86 V HA 0.125 4.246 4.120 0.002 0.000 0.286 86 V C 0.024 176.207 176.094 0.149 0.000 1.026 86 V CA -0.617 61.756 62.300 0.121 0.000 0.868 86 V CB 1.608 33.450 31.823 0.032 0.000 0.982 86 V HN 0.137 nan 8.190 nan 0.000 0.443 87 Q N 5.654 125.601 119.800 0.245 0.000 2.465 87 Q HA 0.280 4.622 4.340 0.002 0.000 0.237 87 Q C -1.775 174.394 176.000 0.281 0.000 1.051 87 Q CA -1.867 54.049 55.803 0.188 0.000 0.874 87 Q CB 1.831 30.634 28.738 0.108 0.000 1.207 87 Q HN 0.490 nan 8.270 nan 0.000 0.508 88 P HA -0.263 nan 4.420 nan 0.000 0.216 88 P C 0.760 178.171 177.300 0.184 0.000 1.154 88 P CA 1.613 64.833 63.100 0.199 0.000 0.865 88 P CB 0.286 32.047 31.700 0.103 0.000 0.789 89 A N 0.270 123.157 122.820 0.111 0.000 1.859 89 A HA -0.225 4.096 4.320 0.002 0.000 0.217 89 A C 2.391 180.002 177.584 0.044 0.000 1.198 89 A CA 2.712 54.788 52.037 0.065 0.000 0.629 89 A CB -1.759 17.261 19.000 0.033 0.000 0.830 89 A HN 0.199 nan 8.150 nan 0.000 0.446 90 A N -1.470 121.347 122.820 -0.004 0.000 1.940 90 A HA -0.254 4.067 4.320 0.002 0.000 0.221 90 A C 1.998 179.454 177.584 -0.214 0.000 1.190 90 A CA 1.904 53.841 52.037 -0.167 0.000 0.647 90 A CB -1.013 17.804 19.000 -0.305 0.000 0.821 90 A HN 0.801 nan 8.150 nan 0.000 0.457 91 W N -0.715 120.594 121.300 0.014 0.000 2.480 91 W HA 0.074 4.735 4.660 0.001 0.000 0.299 91 W C 2.870 179.401 176.519 0.019 0.000 1.187 91 W CA 0.800 58.156 57.345 0.018 0.000 1.347 91 W CB -0.699 28.773 29.460 0.020 0.000 1.121 91 W HN 0.195 nan 8.180 nan 0.000 0.533 92 S N 0.734 116.570 115.700 0.227 0.000 2.365 92 S HA -0.248 4.223 4.470 0.002 0.000 0.225 92 S C 1.996 176.650 174.600 0.089 0.000 1.039 92 S CA 1.740 60.019 58.200 0.133 0.000 1.033 92 S CB -0.942 62.315 63.200 0.095 0.000 0.887 92 S HN 0.256 nan 8.310 nan 0.000 0.447 93 A N 0.275 123.130 122.820 0.059 0.000 2.139 93 A HA -0.022 4.299 4.320 0.002 0.000 0.221 93 A C 1.694 179.291 177.584 0.021 0.000 1.159 93 A CA 1.134 53.185 52.037 0.023 0.000 0.662 93 A CB -0.422 18.573 19.000 -0.008 0.000 0.796 93 A HN 0.513 nan 8.150 nan 0.000 0.463 94 L N -1.986 119.264 121.223 0.044 0.000 2.808 94 L HA 0.317 4.658 4.340 0.002 0.000 0.246 94 L C 1.394 178.312 176.870 0.080 0.000 1.153 94 L CA 0.434 55.302 54.840 0.047 0.000 0.956 94 L CB 0.353 42.430 42.059 0.030 0.000 1.270 94 L HN 0.510 nan 8.230 nan 0.000 0.528 95 G N 0.984 109.835 108.800 0.086 0.000 2.132 95 G HA2 -0.264 3.697 3.960 0.002 0.000 0.234 95 G HA3 -0.264 3.697 3.960 0.002 0.000 0.234 95 G C 0.066 175.030 174.900 0.108 0.000 0.989 95 G CA -0.224 44.925 45.100 0.082 0.000 0.676 95 G HN 0.269 nan 8.290 nan 0.000 0.522 96 I N 1.695 122.358 120.570 0.156 0.000 2.330 96 I HA 0.302 4.473 4.170 0.002 0.000 0.289 96 I C 0.578 176.779 176.117 0.140 0.000 1.001 96 I CA -0.515 60.891 61.300 0.178 0.000 1.193 96 I CB 1.420 39.602 38.000 0.302 0.000 1.345 96 I HN 0.205 nan 8.210 nan 0.000 0.461 97 D N 5.035 125.486 120.400 0.085 0.000 2.363 97 D HA 0.241 4.883 4.640 0.002 0.000 0.214 97 D C 0.027 176.333 176.300 0.010 0.000 1.093 97 D CA -0.068 53.964 54.000 0.053 0.000 0.837 97 D CB 0.760 41.589 40.800 0.049 0.000 0.948 97 D HN 0.353 nan 8.370 nan 0.000 0.507 98 A N -0.041 122.764 122.820 -0.024 0.000 2.488 98 A HA 0.620 4.941 4.320 0.002 0.000 0.298 98 A C -1.351 176.101 177.584 -0.221 0.000 1.044 98 A CA -0.690 51.294 52.037 -0.089 0.000 0.693 98 A CB 2.007 20.987 19.000 -0.033 0.000 1.272 98 A HN 0.013 nan 8.150 nan 0.000 0.402 99 V N 1.668 121.390 119.914 -0.320 0.000 2.604 99 V HA 0.569 4.691 4.120 0.002 0.000 0.305 99 V C -0.407 175.523 176.094 -0.274 0.000 1.043 99 V CA -0.709 61.292 62.300 -0.497 0.000 0.888 99 V CB 1.812 33.090 31.823 -0.909 0.000 0.995 99 V HN 0.692 nan 8.190 nan 0.000 0.429 100 V N 5.162 124.950 119.914 -0.210 0.000 2.370 100 V HA 0.597 4.718 4.120 0.002 0.000 0.283 100 V C -0.128 175.905 176.094 -0.101 0.000 1.023 100 V CA -0.312 61.944 62.300 -0.073 0.000 0.857 100 V CB 1.737 33.567 31.823 0.012 0.000 0.985 100 V HN 0.781 nan 8.190 nan 0.000 0.443 101 V N 2.966 122.778 119.914 -0.170 0.000 3.001 101 V HA 1.141 5.262 4.120 0.002 0.000 0.314 101 V C -0.015 175.691 176.094 -0.647 0.000 1.099 101 V CA -0.098 62.010 62.300 -0.321 0.000 0.989 101 V CB 1.854 33.554 31.823 -0.204 0.000 1.040 101 V HN 0.977 nan 8.190 nan 0.000 0.434 102 G N 2.055 110.181 108.800 -1.122 0.000 2.649 102 G HA2 0.676 4.637 3.960 0.002 0.000 0.290 102 G HA3 0.676 4.637 3.960 0.002 0.000 0.290 102 G C -1.998 172.567 174.900 -0.558 0.000 1.426 102 G CA -0.812 43.577 45.100 -1.185 0.000 0.794 102 G HN 0.856 nan 8.290 nan 0.000 0.483 103 Q N -1.304 118.413 119.800 -0.138 0.000 2.397 103 Q HA 0.717 5.058 4.340 0.002 0.000 0.275 103 Q C -1.104 175.040 176.000 0.240 0.000 1.090 103 Q CA -0.776 55.068 55.803 0.067 0.000 0.809 103 Q CB 3.331 32.077 28.738 0.014 0.000 1.362 103 Q HN 0.427 nan 8.270 nan 0.000 0.431 104 V N 1.863 121.959 119.914 0.303 0.000 2.488 104 V HA 0.668 4.789 4.120 0.002 0.000 0.293 104 V C -1.191 175.159 176.094 0.427 0.000 1.027 104 V CA -0.323 62.214 62.300 0.395 0.000 0.862 104 V CB 1.904 34.000 31.823 0.455 0.000 1.008 104 V HN 0.949 nan 8.190 nan 0.000 0.428 105 T N 5.010 119.766 114.554 0.335 0.000 2.887 105 T HA 0.765 5.117 4.350 0.002 0.000 0.288 105 T C -3.064 171.781 174.700 0.243 0.000 1.021 105 T CA -2.206 60.023 62.100 0.214 0.000 1.000 105 T CB 2.504 71.418 68.868 0.076 0.000 1.034 105 T HN 0.431 nan 8.240 nan 0.000 0.467 106 P HA 0.524 nan 4.420 nan 0.000 0.287 106 P C -1.415 175.832 177.300 -0.088 0.000 1.279 106 P CA -0.911 62.156 63.100 -0.054 0.000 0.867 106 P CB 0.869 32.546 31.700 -0.038 0.000 1.127 107 N N 1.707 120.315 118.700 -0.152 0.000 2.346 107 N HA 0.282 5.024 4.740 0.002 0.000 0.289 107 N C -2.090 173.371 175.510 -0.083 0.000 1.027 107 N CA -2.061 50.938 53.050 -0.085 0.000 0.864 107 N CB 0.742 39.200 38.487 -0.049 0.000 1.370 107 N HN 0.128 nan 8.380 nan 0.000 0.481 108 P HA -0.254 nan 4.420 nan 0.000 0.221 108 P C 0.725 178.006 177.300 -0.032 0.000 1.153 108 P CA 1.370 64.448 63.100 -0.036 0.000 0.858 108 P CB 0.316 32.003 31.700 -0.022 0.000 0.783 109 D N -1.579 118.804 120.400 -0.029 0.000 2.358 109 D HA -0.051 4.590 4.640 0.002 0.000 0.241 109 D C 1.411 177.702 176.300 -0.015 0.000 1.094 109 D CA 0.901 54.894 54.000 -0.012 0.000 0.907 109 D CB -0.711 40.090 40.800 0.001 0.000 0.893 109 D HN 0.211 nan 8.370 nan 0.000 0.528 110 G N 0.664 109.433 108.800 -0.051 0.000 2.212 110 G HA2 -0.340 3.621 3.960 0.002 0.000 0.266 110 G HA3 -0.340 3.621 3.960 0.002 0.000 0.266 110 G C 0.488 175.332 174.900 -0.093 0.000 0.978 110 G CA 0.911 45.977 45.100 -0.056 0.000 0.632 110 G HN 0.700 nan 8.290 nan 0.000 0.537 111 S N -0.845 114.811 115.700 -0.073 0.000 2.671 111 S HA 0.820 5.292 4.470 0.002 0.000 0.272 111 S C -0.254 174.248 174.600 -0.164 0.000 1.174 111 S CA -0.285 57.927 58.200 0.019 0.000 1.004 111 S CB 1.445 64.703 63.200 0.096 0.000 1.077 111 S HN 0.658 nan 8.310 nan 0.000 0.553 112 Y N -0.559 119.827 120.300 0.144 0.000 2.553 112 Y HA 0.499 5.049 4.550 0.001 0.000 0.347 112 Y C -0.396 175.603 175.900 0.166 0.000 1.019 112 Y CA -0.995 57.205 58.100 0.167 0.000 1.032 112 Y CB 1.835 40.408 38.460 0.187 0.000 1.284 112 Y HN 0.647 nan 8.280 nan 0.000 0.466 113 N N 0.724 119.617 118.700 0.322 0.000 2.408 113 N HA 0.669 5.410 4.740 0.002 0.000 0.280 113 N C -1.654 174.011 175.510 0.257 0.000 1.002 113 N CA -0.402 52.785 53.050 0.229 0.000 0.907 113 N CB 1.832 40.401 38.487 0.137 0.000 1.161 113 N HN 0.306 nan 8.380 nan 0.000 0.488 114 V N 1.115 121.167 119.914 0.231 0.000 2.577 114 V HA 0.900 5.021 4.120 0.002 0.000 0.303 114 V C -0.628 175.507 176.094 0.070 0.000 1.042 114 V CA -0.738 61.714 62.300 0.253 0.000 0.872 114 V CB 1.370 33.424 31.823 0.384 0.000 0.998 114 V HN 0.784 nan 8.190 nan 0.000 0.423 115 A N 4.648 127.529 122.820 0.102 0.000 2.515 115 A HA 0.966 5.287 4.320 0.002 0.000 0.298 115 A C -1.521 176.103 177.584 0.067 0.000 1.059 115 A CA -0.592 51.413 52.037 -0.053 0.000 0.698 115 A CB 1.904 20.819 19.000 -0.142 0.000 1.289 115 A HN 1.302 nan 8.150 nan 0.000 0.404 116 Y N -0.484 119.772 120.300 -0.072 0.000 2.576 116 Y HA 0.843 5.394 4.550 0.002 0.000 0.346 116 Y C -0.843 174.989 175.900 -0.112 0.000 1.018 116 Y CA -1.114 56.930 58.100 -0.093 0.000 1.050 116 Y CB 1.575 40.107 38.460 0.120 0.000 1.280 116 Y HN 0.546 nan 8.280 nan 0.000 0.474 117 Q N 2.701 122.382 119.800 -0.199 0.000 2.305 117 Q HA 0.454 4.795 4.340 0.002 0.000 0.271 117 Q C -1.929 174.066 176.000 -0.008 0.000 1.046 117 Q CA -0.733 54.932 55.803 -0.230 0.000 0.798 117 Q CB 2.780 31.398 28.738 -0.201 0.000 1.286 117 Q HN 0.803 nan 8.270 nan 0.000 0.435 118 L N 3.405 124.658 121.223 0.050 0.000 2.255 118 L HA 0.659 5.000 4.340 0.002 0.000 0.289 118 L C -1.185 175.670 176.870 -0.024 0.000 1.046 118 L CA -0.673 54.206 54.840 0.064 0.000 0.816 118 L CB 1.057 43.197 42.059 0.135 0.000 1.197 118 L HN 0.565 nan 8.230 nan 0.000 0.427 119 V N 4.738 124.606 119.914 -0.076 0.000 2.417 119 V HA 0.425 4.546 4.120 0.002 0.000 0.291 119 V C -0.139 175.901 176.094 -0.091 0.000 1.024 119 V CA -0.679 61.571 62.300 -0.085 0.000 0.861 119 V CB 1.491 33.257 31.823 -0.095 0.000 0.985 119 V HN 0.855 nan 8.190 nan 0.000 0.436 120 D N 4.305 124.673 120.400 -0.052 0.000 2.458 120 D HA 0.084 4.725 4.640 0.002 0.000 0.243 120 D C 0.428 176.709 176.300 -0.031 0.000 1.146 120 D CA 0.763 54.743 54.000 -0.034 0.000 0.877 120 D CB 1.460 42.251 40.800 -0.014 0.000 1.176 120 D HN 0.960 nan 8.370 nan 0.000 0.461 121 T N 0.795 115.338 114.554 -0.018 0.000 3.415 121 T HA 0.485 4.836 4.350 0.002 0.000 0.282 121 T C 0.573 175.301 174.700 0.047 0.000 1.007 121 T CA -0.469 61.645 62.100 0.023 0.000 0.958 121 T CB 0.827 69.723 68.868 0.047 0.000 1.171 121 T HN 0.328 nan 8.240 nan 0.000 0.500 122 G N 1.177 109.995 108.800 0.030 0.000 2.665 122 G HA2 0.534 4.495 3.960 0.002 0.000 0.204 122 G HA3 0.534 4.495 3.960 0.002 0.000 0.204 122 G C 1.220 176.135 174.900 0.025 0.000 1.883 122 G CA 0.205 45.325 45.100 0.033 0.000 0.734 122 G HN 0.335 nan 8.290 nan 0.000 0.811 123 G N 0.472 109.283 108.800 0.019 0.000 2.394 123 G HA2 0.325 4.286 3.960 0.002 0.000 0.215 123 G HA3 0.325 4.286 3.960 0.002 0.000 0.215 123 G C 0.839 175.747 174.900 0.012 0.000 1.165 123 G CA 1.486 46.595 45.100 0.014 0.000 0.784 123 G HN 1.067 nan 8.290 nan 0.000 0.535 124 A N 1.004 123.830 122.820 0.009 0.000 2.511 124 A HA 0.694 5.015 4.320 0.002 0.000 0.340 124 A C -2.803 174.784 177.584 0.006 0.000 1.396 124 A CA -1.341 50.700 52.037 0.006 0.000 0.887 124 A CB 1.264 20.265 19.000 0.001 0.000 1.145 124 A HN 0.063 nan 8.150 nan 0.000 0.497 125 P HA 0.355 nan 4.420 nan 0.000 0.276 125 P C 1.079 178.385 177.300 0.010 0.000 1.253 125 P CA 1.489 64.599 63.100 0.018 0.000 0.766 125 P CB 1.184 32.901 31.700 0.028 0.000 0.845 126 G N 1.975 110.776 108.800 0.002 0.000 2.175 126 G HA2 -0.211 3.750 3.960 0.002 0.000 0.244 126 G HA3 -0.211 3.750 3.960 0.002 0.000 0.244 126 G C 0.395 175.284 174.900 -0.019 0.000 0.982 126 G CA -0.166 44.930 45.100 -0.007 0.000 0.641 126 G HN 0.523 nan 8.290 nan 0.000 0.527 127 T N 0.879 115.422 114.554 -0.018 0.000 2.907 127 T HA 0.457 4.808 4.350 0.002 0.000 0.298 127 T C 0.539 175.220 174.700 -0.032 0.000 1.017 127 T CA -0.073 62.014 62.100 -0.022 0.000 1.118 127 T CB 2.119 70.979 68.868 -0.014 0.000 0.948 127 T HN 0.326 nan 8.240 nan 0.000 0.531 128 V N 5.707 125.599 119.914 -0.038 0.000 2.408 128 V HA 0.168 4.289 4.120 0.002 0.000 0.267 128 V C 0.993 177.067 176.094 -0.033 0.000 1.047 128 V CA 0.114 62.385 62.300 -0.048 0.000 0.937 128 V CB 0.681 32.463 31.823 -0.068 0.000 0.999 128 V HN 0.794 nan 8.190 nan 0.000 0.472 129 L N 4.780 125.991 121.223 -0.019 0.000 2.298 129 L HA 0.494 4.836 4.340 0.002 0.000 0.209 129 L C 0.865 177.745 176.870 0.017 0.000 1.084 129 L CA 0.793 55.634 54.840 0.000 0.000 0.816 129 L CB 0.030 42.094 42.059 0.009 0.000 0.967 129 L HN 0.711 nan 8.230 nan 0.000 0.460 130 A N -0.272 122.562 122.820 0.023 0.000 2.604 130 A HA 0.676 4.997 4.320 0.002 0.000 0.295 130 A C -1.580 175.950 177.584 -0.090 0.000 1.067 130 A CA -0.399 51.668 52.037 0.050 0.000 0.683 130 A CB 1.823 20.939 19.000 0.193 0.000 1.281 130 A HN -0.015 nan 8.150 nan 0.000 0.407 131 Q N 1.730 121.381 119.800 -0.250 0.000 2.594 131 Q HA 0.494 4.835 4.340 0.002 0.000 0.278 131 Q C -2.364 173.296 176.000 -0.567 0.000 0.961 131 Q CA -0.596 54.789 55.803 -0.696 0.000 0.844 131 Q CB 1.935 30.423 28.738 -0.417 0.000 1.475 131 Q HN 0.864 nan 8.270 nan 0.000 0.389 132 N N 0.038 118.275 118.700 -0.771 0.000 3.046 132 N HA 0.509 5.250 4.740 0.002 0.000 0.243 132 N C -2.141 173.078 175.510 -0.484 0.000 1.452 132 N CA -0.186 52.665 53.050 -0.332 0.000 0.882 132 N CB 2.437 40.982 38.487 0.096 0.000 1.425 132 N HN 0.497 nan 8.380 nan 0.000 0.517 133 S N 0.647 116.059 115.700 -0.481 0.000 2.619 133 S HA 0.689 5.161 4.470 0.002 0.000 0.280 133 S C -1.824 172.538 174.600 -0.396 0.000 1.150 133 S CA -0.437 57.474 58.200 -0.482 0.000 0.978 133 S CB 0.046 63.128 63.200 -0.196 0.000 1.041 133 S HN 0.360 nan 8.310 nan 0.000 0.485 134 Y N 1.794 122.172 120.300 0.131 0.000 2.485 134 Y HA 0.612 5.163 4.550 0.001 0.000 0.345 134 Y C -0.041 175.941 175.900 0.136 0.000 0.998 134 Y CA -1.339 56.840 58.100 0.132 0.000 1.059 134 Y CB 1.054 39.613 38.460 0.164 0.000 1.234 134 Y HN 0.551 nan 8.280 nan 0.000 0.461 135 K N 2.699 123.265 120.400 0.278 0.000 2.367 135 K HA 0.720 5.042 4.320 0.002 0.000 0.263 135 K C -1.573 175.155 176.600 0.213 0.000 1.000 135 K CA -0.624 55.790 56.287 0.212 0.000 0.891 135 K CB 0.967 33.547 32.500 0.133 0.000 1.117 135 K HN 0.717 nan 8.250 nan 0.000 0.443 136 V N 0.570 120.644 119.914 0.267 0.000 3.007 136 V HA 0.550 4.671 4.120 0.002 0.000 0.311 136 V C -0.965 175.330 176.094 0.336 0.000 1.120 136 V CA -1.186 61.276 62.300 0.269 0.000 0.980 136 V CB 1.822 33.841 31.823 0.327 0.000 1.033 136 V HN 0.766 nan 8.190 nan 0.000 0.429 137 N N 1.833 120.748 118.700 0.358 0.000 2.467 137 N HA 0.197 4.939 4.740 0.002 0.000 0.262 137 N C 0.814 176.532 175.510 0.346 0.000 1.234 137 N CA -0.100 53.167 53.050 0.362 0.000 0.952 137 N CB 1.131 39.820 38.487 0.336 0.000 1.158 137 N HN 0.966 nan 8.380 nan 0.000 0.463 138 K N 0.373 120.964 120.400 0.318 0.000 2.293 138 K HA -0.221 4.100 4.320 0.002 0.000 0.204 138 K C 0.617 177.226 176.600 0.015 0.000 1.045 138 K CA 1.527 57.893 56.287 0.131 0.000 0.933 138 K CB 0.243 32.839 32.500 0.160 0.000 0.736 138 K HN 0.310 nan 8.250 nan 0.000 0.463 139 Q N -1.136 118.669 119.800 0.008 0.000 2.398 139 Q HA -0.020 4.321 4.340 0.002 0.000 0.204 139 Q C 0.264 175.996 176.000 -0.447 0.000 0.932 139 Q CA 0.868 56.529 55.803 -0.236 0.000 0.916 139 Q CB 0.100 28.653 28.738 -0.309 0.000 1.024 139 Q HN 0.414 nan 8.270 nan 0.000 0.504 140 W N 0.049 121.369 121.300 0.033 0.000 3.391 140 W HA 0.280 4.943 4.660 0.005 0.000 0.372 140 W C 0.808 177.373 176.519 0.077 0.000 1.171 140 W CA -0.255 57.128 57.345 0.063 0.000 1.862 140 W CB -0.354 29.120 29.460 0.025 0.000 1.048 140 W HN 0.022 nan 8.180 nan 0.000 0.726 141 L N 0.235 121.515 121.223 0.094 0.000 2.191 141 L HA -0.163 4.178 4.340 0.002 0.000 0.212 141 L C 2.586 179.424 176.870 -0.054 0.000 1.103 141 L CA 1.274 56.112 54.840 -0.003 0.000 0.769 141 L CB -0.473 41.485 42.059 -0.168 0.000 0.908 141 L HN 0.077 nan 8.230 nan 0.000 0.438 142 R N -1.211 119.254 120.500 -0.058 0.000 2.075 142 R HA -0.149 4.192 4.340 0.002 0.000 0.226 142 R C 2.292 178.525 176.300 -0.112 0.000 1.114 142 R CA 1.174 57.163 56.100 -0.185 0.000 0.972 142 R CB -0.386 29.836 30.300 -0.130 0.000 0.869 142 R HN 0.220 nan 8.270 nan 0.000 0.437 143 Y N 1.395 121.742 120.300 0.077 0.000 2.151 143 Y HA -0.300 4.251 4.550 0.001 0.000 0.284 143 Y C 2.242 178.181 175.900 0.065 0.000 1.166 143 Y CA 1.701 59.935 58.100 0.223 0.000 1.163 143 Y CB -0.251 38.490 38.460 0.468 0.000 0.974 143 Y HN 0.077 nan 8.280 nan 0.000 0.511 144 A N -0.235 122.664 122.820 0.132 0.000 1.898 144 A HA -0.075 4.246 4.320 0.002 0.000 0.216 144 A C 2.487 180.040 177.584 -0.053 0.000 1.181 144 A CA 1.587 53.619 52.037 -0.008 0.000 0.620 144 A CB -1.647 17.485 19.000 0.219 0.000 0.819 144 A HN 0.576 nan 8.150 nan 0.000 0.442 145 G N -1.218 107.493 108.800 -0.149 0.000 2.418 145 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 145 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 145 G C 1.467 176.208 174.900 -0.264 0.000 1.158 145 G CA 1.117 46.051 45.100 -0.277 0.000 0.771 145 G HN 0.642 nan 8.290 nan 0.000 0.545 146 H N 0.560 119.531 119.070 -0.165 0.000 2.457 146 H HA -0.018 4.539 4.556 0.002 0.000 0.294 146 H C 2.806 178.027 175.328 -0.178 0.000 1.064 146 H CA 1.568 57.533 56.048 -0.137 0.000 1.330 146 H CB -0.484 29.232 29.762 -0.078 0.000 1.395 146 H HN 0.295 nan 8.280 nan 0.000 0.541 147 T N 0.486 114.912 114.554 -0.214 0.000 2.857 147 T HA -0.008 4.343 4.350 0.002 0.000 0.266 147 T C 2.379 177.027 174.700 -0.087 0.000 1.048 147 T CA 0.966 62.921 62.100 -0.242 0.000 1.139 147 T CB -0.267 68.295 68.868 -0.510 0.000 0.874 147 T HN 0.404 nan 8.240 nan 0.000 0.455 148 A N 1.911 124.681 122.820 -0.083 0.000 1.865 148 A HA -0.123 4.198 4.320 0.002 0.000 0.217 148 A C 2.613 180.021 177.584 -0.295 0.000 1.191 148 A CA 2.065 53.914 52.037 -0.313 0.000 0.623 148 A CB -1.195 17.688 19.000 -0.194 0.000 0.826 148 A HN 0.418 nan 8.150 nan 0.000 0.444 149 S N 0.222 115.831 115.700 -0.152 0.000 2.380 149 S HA -0.255 4.216 4.470 0.002 0.000 0.229 149 S C 1.730 176.477 174.600 0.245 0.000 1.050 149 S CA 1.785 59.949 58.200 -0.061 0.000 1.100 149 S CB -0.656 62.411 63.200 -0.222 0.000 0.984 149 S HN 0.624 nan 8.310 nan 0.000 0.434 150 D N 0.777 121.360 120.400 0.305 0.000 2.133 150 D HA -0.099 4.543 4.640 0.002 0.000 0.195 150 D C 2.155 178.552 176.300 0.162 0.000 0.997 150 D CA 1.056 55.184 54.000 0.213 0.000 0.840 150 D CB -0.297 40.541 40.800 0.065 0.000 0.947 150 D HN 0.536 nan 8.370 nan 0.000 0.452 151 E N 0.008 120.251 120.200 0.071 0.000 2.046 151 E HA -0.082 4.270 4.350 0.002 0.000 0.190 151 E C 2.345 178.988 176.600 0.071 0.000 0.982 151 E CA 0.456 56.903 56.400 0.078 0.000 0.800 151 E CB 0.028 29.794 29.700 0.110 0.000 0.756 151 E HN 0.108 nan 8.360 nan 0.000 0.449 152 V N 1.298 121.198 119.914 -0.023 0.000 2.343 152 V HA -0.235 3.886 4.120 0.002 0.000 0.247 152 V C 2.059 178.163 176.094 0.016 0.000 1.051 152 V CA 1.626 63.911 62.300 -0.026 0.000 1.036 152 V CB -0.491 31.251 31.823 -0.135 0.000 0.654 152 V HN 0.203 nan 8.190 nan 0.000 0.451 153 F N 1.228 121.153 119.950 -0.042 0.000 2.095 153 F HA -0.227 4.302 4.527 0.002 0.000 0.298 153 F C 2.452 178.303 175.800 0.084 0.000 1.104 153 F CA 2.434 60.455 58.000 0.034 0.000 1.232 153 F CB -0.158 38.957 39.000 0.191 0.000 0.987 153 F HN 0.225 nan 8.300 nan 0.000 0.475 154 E N -0.242 120.040 120.200 0.136 0.000 2.158 154 E HA -0.195 4.156 4.350 0.002 0.000 0.191 154 E C 2.095 178.687 176.600 -0.015 0.000 0.982 154 E CA 0.794 57.219 56.400 0.042 0.000 0.823 154 E CB -0.049 29.712 29.700 0.101 0.000 0.766 154 E HN 0.142 nan 8.360 nan 0.000 0.468 155 K N 0.221 120.631 120.400 0.017 0.000 2.097 155 K HA -0.036 4.286 4.320 0.002 0.000 0.205 155 K C 1.817 178.417 176.600 -0.001 0.000 1.050 155 K CA 1.072 57.369 56.287 0.017 0.000 0.938 155 K CB -0.015 32.512 32.500 0.046 0.000 0.718 155 K HN 0.171 nan 8.250 nan 0.000 0.442 156 L N -0.645 120.573 121.223 -0.008 0.000 2.307 156 L HA 0.019 4.361 4.340 0.002 0.000 0.211 156 L C 1.910 178.780 176.870 0.001 0.000 1.099 156 L CA 1.336 56.198 54.840 0.037 0.000 0.816 156 L CB -0.227 41.913 42.059 0.135 0.000 0.952 156 L HN 0.306 nan 8.230 nan 0.000 0.455 157 T N -5.129 109.355 114.554 -0.117 0.000 2.969 157 T HA 0.238 4.590 4.350 0.002 0.000 0.250 157 T C 1.495 176.107 174.700 -0.145 0.000 1.021 157 T CA 0.562 62.546 62.100 -0.195 0.000 1.003 157 T CB 0.826 69.423 68.868 -0.451 0.000 1.040 157 T HN 0.319 nan 8.240 nan 0.000 0.492 158 G N 1.746 110.477 108.800 -0.114 0.000 2.148 158 G HA2 -0.186 3.775 3.960 0.002 0.000 0.254 158 G HA3 -0.186 3.775 3.960 0.002 0.000 0.254 158 G C -0.008 174.869 174.900 -0.039 0.000 0.981 158 G CA 0.307 45.373 45.100 -0.056 0.000 0.670 158 G HN 0.682 nan 8.290 nan 0.000 0.528 159 I N 0.259 120.793 120.570 -0.060 0.000 2.404 159 I HA 0.319 4.490 4.170 0.002 0.000 0.293 159 I C 0.673 176.890 176.117 0.166 0.000 0.992 159 I CA -1.039 60.291 61.300 0.051 0.000 1.149 159 I CB 1.727 39.780 38.000 0.089 0.000 1.315 159 I HN 0.076 nan 8.210 nan 0.000 0.446 160 K N 4.090 124.559 120.400 0.115 0.000 2.484 160 K HA 0.179 4.500 4.320 0.002 0.000 0.280 160 K C 0.350 177.018 176.600 0.112 0.000 1.013 160 K CA -0.010 56.300 56.287 0.038 0.000 1.029 160 K CB 0.648 33.054 32.500 -0.156 0.000 0.902 160 K HN 0.839 nan 8.250 nan 0.000 0.481 161 G N 2.136 110.959 108.800 0.039 0.000 2.483 161 G HA2 0.400 4.361 3.960 0.002 0.000 0.248 161 G HA3 0.400 4.361 3.960 0.002 0.000 0.248 161 G C 0.028 174.702 174.900 -0.378 0.000 1.248 161 G CA -0.177 44.748 45.100 -0.292 0.000 0.838 161 G HN 0.754 nan 8.290 nan 0.000 0.566 162 A N 1.274 123.583 122.820 -0.852 0.000 2.606 162 A HA 0.475 4.797 4.320 0.002 0.000 0.290 162 A C 0.861 178.092 177.584 -0.589 0.000 1.174 162 A CA -0.341 51.364 52.037 -0.553 0.000 0.958 162 A CB 0.106 18.750 19.000 -0.594 0.000 1.194 162 A HN 0.485 nan 8.150 nan 0.000 0.526 163 F N -0.008 119.746 119.950 -0.327 0.000 2.710 163 F HA 0.183 4.712 4.527 0.003 0.000 0.298 163 F C 1.858 177.470 175.800 -0.313 0.000 1.137 163 F CA 0.552 58.314 58.000 -0.397 0.000 1.444 163 F CB -0.060 38.823 39.000 -0.194 0.000 1.111 163 F HN 0.136 nan 8.300 nan 0.000 0.580 164 R N 0.118 120.601 120.500 -0.028 0.000 2.586 164 R HA 0.142 4.483 4.340 0.002 0.000 0.306 164 R C 0.193 176.559 176.300 0.110 0.000 1.079 164 R CA 0.050 56.167 56.100 0.028 0.000 1.083 164 R CB -0.051 30.231 30.300 -0.029 0.000 1.306 164 R HN 0.147 nan 8.270 nan 0.000 0.567 165 T N -1.789 112.818 114.554 0.089 0.000 2.855 165 T HA 0.460 4.812 4.350 0.002 0.000 0.281 165 T C 0.216 174.993 174.700 0.129 0.000 1.007 165 T CA -1.077 61.078 62.100 0.092 0.000 1.009 165 T CB 2.091 71.004 68.868 0.076 0.000 0.983 165 T HN -0.065 nan 8.240 nan 0.000 0.455 166 R N 1.885 122.396 120.500 0.019 0.000 2.541 166 R HA 0.711 5.052 4.340 0.002 0.000 0.263 166 R C 0.120 176.397 176.300 -0.038 0.000 1.112 166 R CA -0.769 55.350 56.100 0.033 0.000 1.170 166 R CB 0.263 30.653 30.300 0.149 0.000 1.167 166 R HN 0.865 nan 8.270 nan 0.000 0.582 167 I N -2.733 117.898 120.570 0.103 0.000 2.785 167 I HA 0.754 4.925 4.170 0.002 0.000 0.302 167 I C -0.661 175.691 176.117 0.392 0.000 1.069 167 I CA -1.205 60.226 61.300 0.218 0.000 1.045 167 I CB 2.378 40.377 38.000 -0.003 0.000 1.236 167 I HN 0.553 nan 8.210 nan 0.000 0.429 168 A N 3.394 126.463 122.820 0.414 0.000 2.374 168 A HA 0.972 5.293 4.320 0.002 0.000 0.317 168 A C -1.280 176.354 177.584 0.084 0.000 1.094 168 A CA -0.524 51.501 52.037 -0.019 0.000 0.765 168 A CB 1.071 19.916 19.000 -0.258 0.000 1.268 168 A HN 0.979 nan 8.150 nan 0.000 0.438 169 Y N -1.911 118.374 120.300 -0.025 0.000 2.713 169 Y HA 0.647 5.198 4.550 0.002 0.000 0.335 169 Y C -1.202 174.709 175.900 0.019 0.000 1.222 169 Y CA -1.471 56.652 58.100 0.038 0.000 1.061 169 Y CB 0.690 39.166 38.460 0.028 0.000 1.314 169 Y HN 0.433 nan 8.280 nan 0.000 0.453 170 V N 2.200 122.281 119.914 0.278 0.000 2.483 170 V HA 0.681 4.802 4.120 0.002 0.000 0.295 170 V C -0.646 175.593 176.094 0.241 0.000 1.035 170 V CA -0.824 61.599 62.300 0.204 0.000 0.896 170 V CB 1.471 33.462 31.823 0.280 0.000 0.986 170 V HN 0.666 nan 8.190 nan 0.000 0.447 171 V N 4.187 124.196 119.914 0.159 0.000 2.495 171 V HA 0.430 4.551 4.120 0.002 0.000 0.298 171 V C -0.215 175.893 176.094 0.023 0.000 1.031 171 V CA -0.643 61.722 62.300 0.108 0.000 0.871 171 V CB 1.756 33.639 31.823 0.099 0.000 0.988 171 V HN 0.865 nan 8.190 nan 0.000 0.432 172 Q N 2.919 122.691 119.800 -0.045 0.000 2.368 172 Q HA 0.402 4.743 4.340 0.002 0.000 0.256 172 Q C 0.166 176.071 176.000 -0.157 0.000 0.980 172 Q CA -0.260 55.413 55.803 -0.217 0.000 0.887 172 Q CB 1.655 30.251 28.738 -0.236 0.000 1.221 172 Q HN 1.020 nan 8.270 nan 0.000 0.458 173 T N 0.005 114.462 114.554 -0.162 0.000 2.852 173 T HA 0.294 4.645 4.350 0.002 0.000 0.281 173 T C 0.808 175.444 174.700 -0.107 0.000 0.993 173 T CA -0.672 61.368 62.100 -0.100 0.000 0.933 173 T CB 0.684 69.515 68.868 -0.062 0.000 1.187 173 T HN 0.461 nan 8.240 nan 0.000 0.559 174 N N -0.008 118.649 118.700 -0.072 0.000 2.322 174 N HA 0.161 4.902 4.740 0.002 0.000 0.194 174 N C 0.898 176.375 175.510 -0.054 0.000 1.126 174 N CA 0.016 53.027 53.050 -0.065 0.000 0.845 174 N CB -0.050 38.407 38.487 -0.050 0.000 0.976 174 N HN 0.835 nan 8.380 nan 0.000 0.475 175 G N -0.560 108.211 108.800 -0.048 0.000 2.483 175 G HA2 0.332 4.293 3.960 0.002 0.000 0.248 175 G HA3 0.332 4.293 3.960 0.002 0.000 0.248 175 G C 1.032 175.903 174.900 -0.049 0.000 1.248 175 G CA -0.217 44.865 45.100 -0.029 0.000 0.838 175 G HN 0.127 nan 8.290 nan 0.000 0.566 176 G N -0.173 108.596 108.800 -0.052 0.000 2.459 176 G HA2 -0.099 3.862 3.960 0.002 0.000 0.213 176 G HA3 -0.099 3.862 3.960 0.002 0.000 0.213 176 G C 1.390 176.218 174.900 -0.120 0.000 1.155 176 G CA 0.764 45.820 45.100 -0.075 0.000 0.811 176 G HN 0.605 nan 8.290 nan 0.000 0.534 177 Q N -0.905 118.792 119.800 -0.172 0.000 2.062 177 Q HA 0.095 4.436 4.340 0.002 0.000 0.196 177 Q C -0.021 175.583 176.000 -0.660 0.000 0.967 177 Q CA 0.645 56.196 55.803 -0.421 0.000 0.832 177 Q CB 0.069 28.555 28.738 -0.419 0.000 0.899 177 Q HN 0.408 nan 8.270 nan 0.000 0.442 178 F N -0.096 119.852 119.950 -0.003 0.000 2.523 178 F HA 0.339 4.866 4.527 0.001 0.000 0.322 178 F C -2.020 173.775 175.800 -0.009 0.000 1.361 178 F CA -2.116 55.888 58.000 0.007 0.000 1.151 178 F CB 1.430 40.413 39.000 -0.029 0.000 1.391 178 F HN 0.089 nan 8.300 nan 0.000 0.566 179 P HA -0.109 nan 4.420 nan 0.000 0.223 179 P C -0.464 176.659 177.300 -0.296 0.000 1.151 179 P CA 1.280 64.283 63.100 -0.162 0.000 0.787 179 P CB 0.001 31.504 31.700 -0.328 0.000 0.788 180 Y N 0.090 120.425 120.300 0.058 0.000 2.320 180 Y HA 0.444 4.996 4.550 0.003 0.000 0.334 180 Y C 0.718 176.623 175.900 0.007 0.000 1.055 180 Y CA -0.728 57.400 58.100 0.046 0.000 1.143 180 Y CB 0.895 39.396 38.460 0.068 0.000 1.193 180 Y HN -0.188 nan 8.280 nan 0.000 0.477 181 E N 3.516 123.777 120.200 0.102 0.000 2.373 181 E HA 0.217 4.568 4.350 0.002 0.000 0.251 181 E C -1.209 175.344 176.600 -0.078 0.000 0.923 181 E CA -0.533 55.862 56.400 -0.009 0.000 0.798 181 E CB 1.576 31.260 29.700 -0.026 0.000 1.303 181 E HN 0.570 nan 8.360 nan 0.000 0.412 182 L N 4.331 125.466 121.223 -0.147 0.000 2.500 182 L HA 0.219 4.560 4.340 0.002 0.000 0.272 182 L C -0.186 176.467 176.870 -0.362 0.000 1.149 182 L CA 0.733 55.401 54.840 -0.287 0.000 0.897 182 L CB -0.023 41.778 42.059 -0.430 0.000 1.178 182 L HN 0.447 nan 8.230 nan 0.000 0.473 183 R N 3.159 123.326 120.500 -0.554 0.000 2.892 183 R HA 0.769 5.111 4.340 0.002 0.000 0.265 183 R C -1.393 174.315 176.300 -0.988 0.000 1.025 183 R CA -0.892 54.769 56.100 -0.732 0.000 0.982 183 R CB 2.586 32.473 30.300 -0.689 0.000 1.185 183 R HN 0.355 nan 8.270 nan 0.000 0.484 184 V N 0.750 120.086 119.914 -0.963 0.000 2.925 184 V HA 0.569 4.690 4.120 0.002 0.000 0.311 184 V C -0.647 175.154 176.094 -0.489 0.000 1.104 184 V CA -0.421 61.434 62.300 -0.742 0.000 0.954 184 V CB 2.161 33.529 31.823 -0.758 0.000 1.022 184 V HN 1.070 nan 8.190 nan 0.000 0.427 185 S N 1.530 117.197 115.700 -0.055 0.000 2.672 185 S HA 0.568 5.040 4.470 0.002 0.000 0.271 185 S C -1.629 173.053 174.600 0.137 0.000 1.171 185 S CA -1.017 57.235 58.200 0.087 0.000 0.817 185 S CB 1.808 65.089 63.200 0.136 0.000 1.150 185 S HN 0.508 nan 8.310 nan 0.000 0.478 186 D N 1.201 121.682 120.400 0.135 0.000 2.372 186 D HA 0.210 4.852 4.640 0.002 0.000 0.243 186 D C 1.098 177.396 176.300 -0.004 0.000 1.121 186 D CA -0.034 54.036 54.000 0.117 0.000 0.898 186 D CB 0.193 41.079 40.800 0.144 0.000 1.202 186 D HN 0.724 nan 8.370 nan 0.000 0.428 187 Y N 1.289 121.518 120.300 -0.117 0.000 2.271 187 Y HA -0.284 4.269 4.550 0.004 0.000 0.284 187 Y C 1.086 176.874 175.900 -0.187 0.000 1.189 187 Y CA 1.836 59.745 58.100 -0.318 0.000 1.229 187 Y CB -0.349 37.940 38.460 -0.285 0.000 0.973 187 Y HN 0.290 nan 8.280 nan 0.000 0.537 188 D N -1.224 118.649 120.400 -0.878 0.000 2.363 188 D HA 0.234 4.875 4.640 0.002 0.000 0.214 188 D C 1.781 177.985 176.300 -0.160 0.000 1.093 188 D CA 0.451 54.029 54.000 -0.703 0.000 0.837 188 D CB 0.112 40.441 40.800 -0.785 0.000 0.948 188 D HN 0.572 nan 8.370 nan 0.000 0.507 189 G N -0.479 108.238 108.800 -0.138 0.000 2.254 189 G HA2 -0.267 3.694 3.960 0.002 0.000 0.225 189 G HA3 -0.267 3.694 3.960 0.002 0.000 0.225 189 G C -0.045 174.773 174.900 -0.137 0.000 1.003 189 G CA -0.119 44.889 45.100 -0.153 0.000 0.622 189 G HN 0.382 nan 8.290 nan 0.000 0.507 190 Y N 0.879 121.135 120.300 -0.073 0.000 2.301 190 Y HA 0.496 5.045 4.550 -0.001 0.000 0.328 190 Y C 1.441 177.350 175.900 0.016 0.000 1.242 190 Y CA 0.262 58.346 58.100 -0.027 0.000 1.323 190 Y CB 0.563 39.008 38.460 -0.024 0.000 1.266 190 Y HN 0.222 nan 8.280 nan 0.000 0.527 191 N N 1.181 119.969 118.700 0.147 0.000 2.780 191 N HA -0.205 4.536 4.740 0.002 0.000 0.247 191 N C -0.848 174.759 175.510 0.162 0.000 1.076 191 N CA 0.643 53.770 53.050 0.127 0.000 0.688 191 N CB -0.868 37.694 38.487 0.126 0.000 0.957 191 N HN 0.795 nan 8.380 nan 0.000 0.551 192 Q N 0.041 119.901 119.800 0.099 0.000 2.340 192 Q HA 0.511 4.852 4.340 0.002 0.000 0.249 192 Q C -0.059 176.025 176.000 0.139 0.000 0.957 192 Q CA -0.238 55.605 55.803 0.067 0.000 0.882 192 Q CB 0.582 29.352 28.738 0.054 0.000 1.235 192 Q HN 0.321 nan 8.270 nan 0.000 0.439 193 F N -1.464 118.475 119.950 -0.019 0.000 2.643 193 F HA 0.687 5.214 4.527 0.001 0.000 0.314 193 F C -1.551 174.205 175.800 -0.074 0.000 1.096 193 F CA -1.560 56.416 58.000 -0.039 0.000 0.953 193 F CB 0.966 39.949 39.000 -0.028 0.000 1.345 193 F HN 0.271 nan 8.300 nan 0.000 0.468 194 V N 2.591 122.578 119.914 0.122 0.000 2.432 194 V HA 0.222 4.343 4.120 0.002 0.000 0.275 194 V C 0.556 176.704 176.094 0.089 0.000 1.043 194 V CA -0.382 61.915 62.300 -0.006 0.000 0.925 194 V CB 1.048 32.864 31.823 -0.012 0.000 0.985 194 V HN 0.896 nan 8.190 nan 0.000 0.466 195 V N 3.087 122.976 119.914 -0.041 0.000 2.575 195 V HA 0.114 4.235 4.120 0.002 0.000 0.242 195 V C 0.399 176.528 176.094 0.059 0.000 1.045 195 V CA 1.052 63.361 62.300 0.015 0.000 1.065 195 V CB -0.341 31.412 31.823 -0.118 0.000 0.717 195 V HN 0.959 nan 8.190 nan 0.000 0.467 196 H N -0.184 118.800 119.070 -0.144 0.000 3.086 196 H HA 0.594 5.151 4.556 0.002 0.000 0.353 196 H C -0.682 174.583 175.328 -0.105 0.000 1.134 196 H CA -0.848 55.127 56.048 -0.122 0.000 1.248 196 H CB 1.212 30.883 29.762 -0.153 0.000 1.878 196 H HN 0.124 nan 8.280 nan 0.000 0.527 197 R N 2.542 122.706 120.500 -0.559 0.000 2.664 197 R HA 0.685 5.026 4.340 0.002 0.000 0.286 197 R C -0.929 175.090 176.300 -0.469 0.000 0.967 197 R CA -1.030 54.832 56.100 -0.396 0.000 0.933 197 R CB 2.209 32.265 30.300 -0.406 0.000 1.146 197 R HN 0.502 nan 8.270 nan 0.000 0.468 198 S N 1.318 117.032 115.700 0.024 0.000 2.536 198 S HA 0.410 4.882 4.470 0.002 0.000 0.271 198 S C -2.268 172.568 174.600 0.393 0.000 1.134 198 S CA -1.576 56.743 58.200 0.198 0.000 0.897 198 S CB 1.813 65.088 63.200 0.124 0.000 1.094 198 S HN 0.442 nan 8.310 nan 0.000 0.473 199 P HA 0.087 nan 4.420 nan 0.000 0.235 199 P C -0.130 177.266 177.300 0.159 0.000 1.177 199 P CA 0.575 63.754 63.100 0.132 0.000 0.785 199 P CB 0.255 31.930 31.700 -0.042 0.000 0.885 200 Q N -0.056 119.797 119.800 0.089 0.000 2.293 200 Q HA 0.466 4.808 4.340 0.002 0.000 0.216 200 Q C -2.506 173.154 176.000 -0.567 0.000 1.003 200 Q CA -2.425 53.317 55.803 -0.102 0.000 0.995 200 Q CB -0.654 28.101 28.738 0.028 0.000 1.172 200 Q HN 0.022 nan 8.270 nan 0.000 0.518 201 P HA 0.301 nan 4.420 nan 0.000 0.278 201 P C -0.798 176.432 177.300 -0.117 0.000 1.238 201 P CA -0.091 62.444 63.100 -0.941 0.000 0.794 201 P CB 0.560 31.863 31.700 -0.663 0.000 0.955 202 L N 2.955 124.162 121.223 -0.026 0.000 2.346 202 L HA 0.602 4.943 4.340 0.002 0.000 0.276 202 L C 0.160 177.103 176.870 0.122 0.000 1.006 202 L CA -0.439 54.487 54.840 0.144 0.000 0.817 202 L CB 1.301 43.429 42.059 0.115 0.000 1.272 202 L HN 0.218 nan 8.230 nan 0.000 0.421 203 M N 0.618 120.230 119.600 0.020 0.000 2.619 203 M HA 0.405 4.886 4.480 0.002 0.000 0.297 203 M C 0.010 175.999 176.300 -0.519 0.000 1.229 203 M CA -0.830 54.224 55.300 -0.410 0.000 0.860 203 M CB 2.169 34.628 32.600 -0.236 0.000 1.741 203 M HN 0.514 nan 8.290 nan 0.000 0.462 204 S N 0.829 115.842 115.700 -1.144 0.000 3.356 204 S HA -0.081 4.391 4.470 0.002 0.000 0.376 204 S C -2.389 172.132 174.600 -0.132 0.000 0.924 204 S CA -0.180 57.695 58.200 -0.543 0.000 1.316 204 S CB -1.907 61.111 63.200 -0.305 0.000 0.922 204 S HN 0.468 nan 8.310 nan 0.000 0.553 205 P HA 0.452 nan 4.420 nan 0.000 0.269 205 P C -0.462 176.884 177.300 0.076 0.000 1.209 205 P CA -0.097 63.009 63.100 0.010 0.000 0.776 205 P CB 0.748 32.402 31.700 -0.078 0.000 0.876 206 A N 2.935 125.816 122.820 0.102 0.000 2.427 206 A HA 0.519 4.840 4.320 0.002 0.000 0.298 206 A C -1.458 176.332 177.584 0.342 0.000 1.036 206 A CA -0.649 51.540 52.037 0.253 0.000 0.701 206 A CB 0.709 19.875 19.000 0.276 0.000 1.250 206 A HN 0.414 nan 8.150 nan 0.000 0.412 207 W N 2.099 123.576 121.300 0.294 0.000 2.261 207 W HA 0.465 5.125 4.660 0.001 0.000 0.323 207 W C 1.091 177.600 176.519 -0.017 0.000 1.243 207 W CA 0.417 57.848 57.345 0.143 0.000 1.210 207 W CB 1.431 30.947 29.460 0.094 0.000 1.149 207 W HN 0.809 nan 8.180 nan 0.000 0.562 208 S N 3.264 118.780 115.700 -0.307 0.000 2.580 208 S HA 0.226 4.697 4.470 0.002 0.000 0.274 208 S C -1.380 173.096 174.600 -0.206 0.000 1.329 208 S CA -1.133 56.521 58.200 -0.910 0.000 1.036 208 S CB 1.393 63.905 63.200 -1.146 0.000 0.919 208 S HN 0.394 nan 8.310 nan 0.000 0.515 209 P HA -0.098 nan 4.420 nan 0.000 0.222 209 P C 0.510 177.788 177.300 -0.036 0.000 1.147 209 P CA 1.225 64.296 63.100 -0.048 0.000 0.790 209 P CB -0.227 31.447 31.700 -0.044 0.000 0.780 210 D N -1.483 118.887 120.400 -0.050 0.000 2.339 210 D HA 0.091 4.733 4.640 0.002 0.000 0.217 210 D C 1.432 177.750 176.300 0.029 0.000 1.050 210 D CA 0.444 54.438 54.000 -0.011 0.000 0.856 210 D CB -1.015 39.775 40.800 -0.016 0.000 0.922 210 D HN 0.200 nan 8.370 nan 0.000 0.518 211 G N 0.363 109.204 108.800 0.069 0.000 2.153 211 G HA2 -0.344 3.618 3.960 0.002 0.000 0.252 211 G HA3 -0.344 3.618 3.960 0.002 0.000 0.252 211 G C 1.006 176.088 174.900 0.305 0.000 0.994 211 G CA 0.902 46.136 45.100 0.223 0.000 0.698 211 G HN 0.714 nan 8.290 nan 0.000 0.521 212 S N -1.748 114.037 115.700 0.142 0.000 2.517 212 S HA 0.477 4.948 4.470 0.002 0.000 0.214 212 S C 0.728 175.364 174.600 0.061 0.000 0.991 212 S CA 0.871 59.135 58.200 0.106 0.000 0.906 212 S CB 0.737 63.965 63.200 0.047 0.000 0.789 212 S HN 0.536 nan 8.310 nan 0.000 0.513 213 K N 0.245 120.645 120.400 -0.000 0.000 2.477 213 K HA 0.679 5.000 4.320 0.002 0.000 0.255 213 K C -1.608 174.942 176.600 -0.082 0.000 0.952 213 K CA -0.578 55.683 56.287 -0.044 0.000 0.826 213 K CB 2.220 34.678 32.500 -0.070 0.000 1.331 213 K HN 0.076 nan 8.250 nan 0.000 0.437 214 L N 1.499 122.700 121.223 -0.036 0.000 2.365 214 L HA 0.715 5.056 4.340 0.002 0.000 0.273 214 L C -0.773 176.228 176.870 0.219 0.000 1.000 214 L CA -0.991 53.837 54.840 -0.020 0.000 0.819 214 L CB 2.053 43.979 42.059 -0.221 0.000 1.284 214 L HN 0.739 nan 8.230 nan 0.000 0.418 215 A N 2.859 125.863 122.820 0.306 0.000 2.324 215 A HA 0.863 5.184 4.320 0.002 0.000 0.330 215 A C -1.409 176.242 177.584 0.112 0.000 1.165 215 A CA -0.302 51.803 52.037 0.113 0.000 0.813 215 A CB 1.044 20.017 19.000 -0.045 0.000 1.197 215 A HN 0.671 nan 8.150 nan 0.000 0.484 216 Y N -1.297 118.926 120.300 -0.128 0.000 2.656 216 Y HA 0.622 5.174 4.550 0.003 0.000 0.334 216 Y C -1.156 174.631 175.900 -0.188 0.000 1.179 216 Y CA -1.536 56.473 58.100 -0.152 0.000 1.050 216 Y CB 0.587 38.964 38.460 -0.137 0.000 1.308 216 Y HN 0.407 nan 8.280 nan 0.000 0.456 217 V N 1.917 121.809 119.914 -0.036 0.000 2.465 217 V HA 0.606 4.727 4.120 0.002 0.000 0.279 217 V C -0.006 176.073 176.094 -0.026 0.000 1.045 217 V CA -0.009 62.188 62.300 -0.172 0.000 0.938 217 V CB 1.124 32.840 31.823 -0.179 0.000 0.986 217 V HN 0.919 nan 8.190 nan 0.000 0.467 218 T N 3.458 117.909 114.554 -0.173 0.000 2.893 218 T HA 0.608 4.959 4.350 0.002 0.000 0.291 218 T C -0.284 174.284 174.700 -0.220 0.000 1.028 218 T CA -0.298 61.797 62.100 -0.009 0.000 0.995 218 T CB 0.982 69.906 68.868 0.093 0.000 1.051 218 T HN 0.357 nan 8.240 nan 0.000 0.470 219 F N 1.422 121.358 119.950 -0.024 0.000 2.654 219 F HA 0.387 4.915 4.527 0.002 0.000 0.303 219 F C 1.927 177.717 175.800 -0.016 0.000 1.099 219 F CA -0.434 57.545 58.000 -0.035 0.000 1.270 219 F CB 0.173 39.141 39.000 -0.055 0.000 1.024 219 F HN 0.663 nan 8.300 nan 0.000 0.548 220 E N 0.519 120.804 120.200 0.143 0.000 2.208 220 E HA -0.269 4.082 4.350 0.002 0.000 0.202 220 E C 2.172 178.821 176.600 0.082 0.000 1.014 220 E CA 2.014 58.488 56.400 0.124 0.000 0.819 220 E CB 0.025 29.814 29.700 0.147 0.000 0.735 220 E HN 0.401 nan 8.360 nan 0.000 0.469 221 S N -2.224 113.502 115.700 0.043 0.000 2.461 221 S HA 0.119 4.591 4.470 0.002 0.000 0.228 221 S C 1.615 176.238 174.600 0.037 0.000 1.005 221 S CA 0.551 58.763 58.200 0.020 0.000 0.942 221 S CB 0.863 64.047 63.200 -0.028 0.000 0.776 221 S HN 0.444 nan 8.310 nan 0.000 0.514 222 G N 0.617 109.462 108.800 0.075 0.000 2.380 222 G HA2 -0.145 3.816 3.960 0.002 0.000 0.197 222 G HA3 -0.145 3.816 3.960 0.002 0.000 0.197 222 G C 0.101 175.082 174.900 0.135 0.000 1.001 222 G CA -0.238 44.915 45.100 0.088 0.000 0.668 222 G HN 0.606 nan 8.290 nan 0.000 0.483 223 R N 0.810 121.365 120.500 0.092 0.000 2.854 223 R HA 0.646 4.987 4.340 0.002 0.000 0.271 223 R C 0.581 176.802 176.300 -0.132 0.000 0.996 223 R CA 0.176 56.312 56.100 0.059 0.000 0.961 223 R CB 1.474 31.767 30.300 -0.012 0.000 1.182 223 R HN 0.456 nan 8.270 nan 0.000 0.479 224 S N 1.274 116.773 115.700 -0.334 0.000 2.564 224 S HA 0.629 5.101 4.470 0.002 0.000 0.278 224 S C -0.515 173.749 174.600 -0.559 0.000 1.333 224 S CA -0.295 57.342 58.200 -0.939 0.000 1.048 224 S CB 1.412 64.059 63.200 -0.920 0.000 0.900 224 S HN 0.666 nan 8.310 nan 0.000 0.505 225 A N 3.176 125.647 122.820 -0.581 0.000 2.549 225 A HA 0.679 5.001 4.320 0.002 0.000 0.297 225 A C -1.153 176.161 177.584 -0.450 0.000 1.061 225 A CA -0.911 50.867 52.037 -0.432 0.000 0.690 225 A CB 1.130 19.929 19.000 -0.334 0.000 1.287 225 A HN 0.860 nan 8.150 nan 0.000 0.402 226 L N 2.329 123.282 121.223 -0.450 0.000 2.280 226 L HA 0.626 4.968 4.340 0.002 0.000 0.287 226 L C 0.104 176.692 176.870 -0.469 0.000 1.023 226 L CA -0.788 53.769 54.840 -0.472 0.000 0.819 226 L CB 1.455 43.197 42.059 -0.529 0.000 1.212 226 L HN 0.714 nan 8.230 nan 0.000 0.420 227 V N 1.796 121.378 119.914 -0.553 0.000 3.103 227 V HA 0.675 4.797 4.120 0.002 0.000 0.318 227 V C -0.436 175.366 176.094 -0.487 0.000 1.114 227 V CA -0.703 61.280 62.300 -0.527 0.000 1.020 227 V CB 2.383 33.843 31.823 -0.605 0.000 1.085 227 V HN 0.550 nan 8.190 nan 0.000 0.446 228 I N 1.746 122.136 120.570 -0.300 0.000 2.498 228 I HA 0.508 4.679 4.170 0.002 0.000 0.290 228 I C -0.397 175.667 176.117 -0.089 0.000 1.032 228 I CA -0.296 60.931 61.300 -0.121 0.000 1.073 228 I CB 1.911 39.930 38.000 0.032 0.000 1.251 228 I HN 0.728 nan 8.210 nan 0.000 0.426 229 Q N 3.744 123.545 119.800 0.000 0.000 2.333 229 Q HA 0.427 4.768 4.340 0.002 0.000 0.267 229 Q C -1.034 174.987 176.000 0.034 0.000 1.012 229 Q CA -0.696 55.123 55.803 0.028 0.000 0.824 229 Q CB 2.236 31.047 28.738 0.121 0.000 1.290 229 Q HN 0.569 nan 8.270 nan 0.000 0.449 230 T N 4.342 118.908 114.554 0.020 0.000 2.779 230 T HA 0.135 4.486 4.350 0.002 0.000 0.296 230 T C 1.518 176.240 174.700 0.036 0.000 0.938 230 T CA -0.036 62.078 62.100 0.024 0.000 1.119 230 T CB 0.450 69.328 68.868 0.016 0.000 0.891 230 T HN 0.546 nan 8.240 nan 0.000 0.526 231 L N 2.549 123.803 121.223 0.053 0.000 2.056 231 L HA -0.071 4.270 4.340 0.002 0.000 0.207 231 L C 2.848 179.761 176.870 0.073 0.000 1.078 231 L CA 1.273 56.166 54.840 0.089 0.000 0.749 231 L CB -0.615 41.532 42.059 0.146 0.000 0.901 231 L HN 0.790 nan 8.230 nan 0.000 0.433 232 A N -0.323 122.528 122.820 0.052 0.000 1.972 232 A HA -0.222 4.099 4.320 0.002 0.000 0.219 232 A C 2.002 179.592 177.584 0.010 0.000 1.169 232 A CA 2.180 54.230 52.037 0.023 0.000 0.635 232 A CB -0.603 18.410 19.000 0.023 0.000 0.810 232 A HN 0.546 nan 8.150 nan 0.000 0.446 233 N N -2.706 116.003 118.700 0.016 0.000 2.499 233 N HA 0.258 4.999 4.740 0.002 0.000 0.182 233 N C 1.142 176.659 175.510 0.012 0.000 1.034 233 N CA 0.621 53.677 53.050 0.010 0.000 0.882 233 N CB 0.385 38.877 38.487 0.009 0.000 1.125 233 N HN 0.528 nan 8.380 nan 0.000 0.436 234 G N 0.638 109.450 108.800 0.020 0.000 2.195 234 G HA2 -0.268 3.693 3.960 0.002 0.000 0.246 234 G HA3 -0.268 3.693 3.960 0.002 0.000 0.246 234 G C 0.198 175.101 174.900 0.005 0.000 0.984 234 G CA 0.122 45.235 45.100 0.022 0.000 0.633 234 G HN 0.559 nan 8.290 nan 0.000 0.525 235 A N -0.240 122.580 122.820 -0.000 0.000 2.540 235 A HA 0.534 4.856 4.320 0.002 0.000 0.239 235 A C 0.406 177.973 177.584 -0.028 0.000 1.061 235 A CA 0.992 53.021 52.037 -0.013 0.000 0.758 235 A CB 0.740 19.734 19.000 -0.010 0.000 0.991 235 A HN 1.225 nan 8.150 nan 0.000 0.502 236 V N 4.145 124.029 119.914 -0.049 0.000 2.444 236 V HA 0.453 4.574 4.120 0.002 0.000 0.294 236 V C 0.312 176.350 176.094 -0.094 0.000 1.022 236 V CA -0.595 61.654 62.300 -0.086 0.000 0.850 236 V CB 1.518 33.269 31.823 -0.119 0.000 0.992 236 V HN 0.983 nan 8.190 nan 0.000 0.426 237 R N 4.661 125.098 120.500 -0.105 0.000 2.338 237 R HA 0.446 4.787 4.340 0.002 0.000 0.317 237 R C -0.609 175.597 176.300 -0.156 0.000 0.968 237 R CA -0.674 55.364 56.100 -0.104 0.000 0.849 237 R CB 1.102 31.362 30.300 -0.067 0.000 1.128 237 R HN 0.623 nan 8.270 nan 0.000 0.448 238 Q N 3.097 122.803 119.800 -0.157 0.000 2.313 238 Q HA 0.089 4.430 4.340 0.002 0.000 0.266 238 Q C 0.402 176.277 176.000 -0.208 0.000 0.989 238 Q CA -0.063 55.620 55.803 -0.200 0.000 0.890 238 Q CB 1.948 30.579 28.738 -0.179 0.000 1.200 238 Q HN 0.569 nan 8.270 nan 0.000 0.396 239 V N 0.478 120.228 119.914 -0.273 0.000 2.911 239 V HA 0.373 4.495 4.120 0.002 0.000 0.237 239 V C 0.141 176.028 176.094 -0.345 0.000 1.156 239 V CA 0.965 63.094 62.300 -0.286 0.000 1.180 239 V CB 0.619 32.234 31.823 -0.346 0.000 0.932 239 V HN 0.803 nan 8.190 nan 0.000 0.483 240 A N -0.769 121.794 122.820 -0.428 0.000 2.547 240 A HA 0.720 5.041 4.320 0.002 0.000 0.298 240 A C -0.777 176.510 177.584 -0.495 0.000 1.062 240 A CA -0.063 51.671 52.037 -0.505 0.000 0.748 240 A CB 1.794 20.506 19.000 -0.480 0.000 1.288 240 A HN 0.053 nan 8.150 nan 0.000 0.396 241 S N 1.743 117.080 115.700 -0.605 0.000 2.609 241 S HA 0.722 5.193 4.470 0.002 0.000 0.250 241 S C -1.359 172.932 174.600 -0.516 0.000 1.112 241 S CA -0.249 57.698 58.200 -0.421 0.000 1.102 241 S CB -0.101 62.903 63.200 -0.327 0.000 1.124 241 S HN 0.551 nan 8.310 nan 0.000 0.460 242 F N 3.341 123.189 119.950 -0.171 0.000 2.613 242 F HA 0.661 5.189 4.527 0.002 0.000 0.342 242 F C -1.884 173.855 175.800 -0.101 0.000 1.066 242 F CA -2.179 55.744 58.000 -0.129 0.000 1.002 242 F CB 0.897 39.810 39.000 -0.145 0.000 1.319 242 F HN 0.289 nan 8.300 nan 0.000 0.495 243 P HA 0.153 nan 4.420 nan 0.000 0.268 243 P C -0.268 177.079 177.300 0.079 0.000 1.208 243 P CA 0.221 63.367 63.100 0.076 0.000 0.777 243 P CB 0.558 32.300 31.700 0.069 0.000 0.875 244 R N -1.079 119.464 120.500 0.071 0.000 4.063 244 R HA -0.248 4.093 4.340 0.002 0.000 0.274 244 R C 0.369 176.750 176.300 0.135 0.000 0.242 244 R CA 0.926 57.087 56.100 0.102 0.000 0.950 244 R CB -2.099 28.260 30.300 0.098 0.000 1.029 244 R HN 0.676 nan 8.270 nan 0.000 0.546 245 H N 2.748 121.832 119.070 0.023 0.000 2.529 245 H HA 0.534 5.091 4.556 0.002 0.000 0.348 245 H C -0.818 174.501 175.328 -0.015 0.000 1.152 245 H CA -0.523 55.534 56.048 0.015 0.000 1.202 245 H CB 1.061 30.854 29.762 0.052 0.000 1.562 245 H HN 0.355 nan 8.280 nan 0.000 0.515 246 N N 3.039 121.352 118.700 -0.645 0.000 2.558 246 N HA 0.417 5.158 4.740 0.002 0.000 0.285 246 N C -1.115 174.023 175.510 -0.620 0.000 1.112 246 N CA -0.308 52.461 53.050 -0.468 0.000 0.857 246 N CB 2.063 40.323 38.487 -0.378 0.000 1.376 246 N HN 0.817 nan 8.380 nan 0.000 0.526 247 G N -0.227 108.340 108.800 -0.389 0.000 2.619 247 G HA2 0.631 4.593 3.960 0.002 0.000 0.305 247 G HA3 0.631 4.593 3.960 0.002 0.000 0.305 247 G C -0.943 173.956 174.900 -0.002 0.000 1.330 247 G CA 0.002 44.967 45.100 -0.226 0.000 0.789 247 G HN 0.613 nan 8.290 nan 0.000 0.487 248 A N -0.169 122.665 122.820 0.024 0.000 2.475 248 A HA -0.001 4.320 4.320 0.002 0.000 0.295 248 A C -2.059 175.583 177.584 0.096 0.000 1.457 248 A CA 0.792 52.876 52.037 0.079 0.000 0.734 248 A CB -1.832 17.245 19.000 0.129 0.000 1.118 248 A HN 0.724 nan 8.150 nan 0.000 0.400 249 P HA 0.594 nan 4.420 nan 0.000 0.277 249 P C -0.279 177.082 177.300 0.101 0.000 1.240 249 P CA 0.399 63.536 63.100 0.061 0.000 0.798 249 P CB 1.601 33.259 31.700 -0.070 0.000 0.979 250 A N 2.383 125.285 122.820 0.136 0.000 2.429 250 A HA 0.581 4.902 4.320 0.002 0.000 0.289 250 A C -1.064 176.733 177.584 0.355 0.000 1.043 250 A CA -0.541 51.680 52.037 0.305 0.000 0.722 250 A CB 0.407 19.635 19.000 0.380 0.000 1.243 250 A HN 0.321 nan 8.150 nan 0.000 0.415 251 F N 2.350 122.468 119.950 0.279 0.000 2.456 251 F HA 0.363 4.891 4.527 0.002 0.000 0.358 251 F C 1.580 177.211 175.800 -0.281 0.000 1.095 251 F CA 0.662 58.710 58.000 0.080 0.000 1.216 251 F CB 1.417 40.455 39.000 0.063 0.000 1.125 251 F HN 0.655 nan 8.300 nan 0.000 0.549 252 S N 3.743 119.084 115.700 -0.598 0.000 2.572 252 S HA 0.160 4.631 4.470 0.002 0.000 0.279 252 S C -1.923 172.392 174.600 -0.475 0.000 1.341 252 S CA -1.118 56.282 58.200 -1.332 0.000 1.043 252 S CB 1.164 63.390 63.200 -1.624 0.000 0.887 252 S HN 0.385 nan 8.310 nan 0.000 0.516 253 P HA -0.133 nan 4.420 nan 0.000 0.218 253 P C 0.907 178.146 177.300 -0.102 0.000 1.148 253 P CA 1.495 64.522 63.100 -0.123 0.000 0.822 253 P CB -0.137 31.532 31.700 -0.052 0.000 0.784 254 D N -1.652 118.667 120.400 -0.134 0.000 2.355 254 D HA 0.042 4.683 4.640 0.002 0.000 0.218 254 D C 1.336 177.592 176.300 -0.073 0.000 1.004 254 D CA 0.849 54.800 54.000 -0.082 0.000 0.880 254 D CB -1.039 39.718 40.800 -0.071 0.000 0.911 254 D HN 0.220 nan 8.370 nan 0.000 0.528 255 G N 0.014 108.759 108.800 -0.092 0.000 2.137 255 G HA2 -0.293 3.668 3.960 0.002 0.000 0.237 255 G HA3 -0.293 3.668 3.960 0.002 0.000 0.237 255 G C 0.851 175.750 174.900 -0.002 0.000 1.002 255 G CA 0.759 45.837 45.100 -0.037 0.000 0.702 255 G HN 0.704 nan 8.290 nan 0.000 0.515 256 S N -1.836 113.842 115.700 -0.037 0.000 2.520 256 S HA 0.493 4.964 4.470 0.002 0.000 0.219 256 S C 0.692 175.304 174.600 0.021 0.000 1.028 256 S CA 0.718 58.916 58.200 -0.003 0.000 0.921 256 S CB 0.829 64.018 63.200 -0.019 0.000 0.844 256 S HN 0.567 nan 8.310 nan 0.000 0.495 257 K N 0.135 120.524 120.400 -0.019 0.000 2.444 257 K HA 0.720 5.041 4.320 0.002 0.000 0.252 257 K C -2.001 174.656 176.600 0.094 0.000 0.993 257 K CA -0.824 55.489 56.287 0.044 0.000 0.847 257 K CB 1.983 34.517 32.500 0.056 0.000 1.340 257 K HN 0.085 nan 8.250 nan 0.000 0.446 258 L N 1.147 122.468 121.223 0.164 0.000 2.409 258 L HA 0.654 4.995 4.340 0.002 0.000 0.272 258 L C -1.435 175.595 176.870 0.267 0.000 0.980 258 L CA -0.244 54.679 54.840 0.138 0.000 0.826 258 L CB 1.771 43.812 42.059 -0.030 0.000 1.268 258 L HN 0.832 nan 8.230 nan 0.000 0.407 259 A N 4.252 127.264 122.820 0.319 0.000 2.312 259 A HA 0.918 5.239 4.320 0.002 0.000 0.328 259 A C -1.036 176.576 177.584 0.047 0.000 1.158 259 A CA -0.281 51.775 52.037 0.031 0.000 0.821 259 A CB 0.545 19.492 19.000 -0.088 0.000 1.170 259 A HN 0.762 nan 8.150 nan 0.000 0.490 260 F N -1.532 118.421 119.950 0.005 0.000 2.877 260 F HA 0.781 5.309 4.527 0.002 0.000 0.319 260 F C -0.324 175.492 175.800 0.027 0.000 1.174 260 F CA -0.898 57.096 58.000 -0.010 0.000 0.903 260 F CB 1.037 40.006 39.000 -0.051 0.000 1.357 260 F HN 0.785 nan 8.300 nan 0.000 0.472 261 A N 1.442 124.424 122.820 0.270 0.000 2.337 261 A HA 0.903 5.224 4.320 0.002 0.000 0.329 261 A C -1.479 176.252 177.584 0.244 0.000 1.146 261 A CA -0.794 51.373 52.037 0.218 0.000 0.800 261 A CB 1.116 20.221 19.000 0.174 0.000 1.220 261 A HN 0.778 nan 8.150 nan 0.000 0.472 262 L N 1.675 123.024 121.223 0.210 0.000 2.422 262 L HA 0.516 4.857 4.340 0.002 0.000 0.264 262 L C 0.700 177.636 176.870 0.110 0.000 0.984 262 L CA -0.464 54.392 54.840 0.026 0.000 0.819 262 L CB 2.623 44.411 42.059 -0.451 0.000 1.330 262 L HN 0.812 nan 8.230 nan 0.000 0.410 263 S N -0.894 114.870 115.700 0.106 0.000 2.664 263 S HA 0.060 4.531 4.470 0.002 0.000 0.245 263 S C 0.864 175.499 174.600 0.059 0.000 1.019 263 S CA -0.527 57.738 58.200 0.108 0.000 0.996 263 S CB -0.073 63.209 63.200 0.136 0.000 0.878 263 S HN 0.737 nan 8.310 nan 0.000 0.493 264 K N 1.393 121.795 120.400 0.004 0.000 2.439 264 K HA 0.003 4.324 4.320 0.002 0.000 0.197 264 K C 1.574 178.172 176.600 -0.003 0.000 1.041 264 K CA 1.471 57.752 56.287 -0.011 0.000 0.970 264 K CB -1.056 31.402 32.500 -0.070 0.000 0.773 264 K HN 0.480 nan 8.250 nan 0.000 0.479 265 T N -4.210 110.354 114.554 0.016 0.000 3.057 265 T HA 0.325 4.676 4.350 0.002 0.000 0.254 265 T C 1.562 176.273 174.700 0.018 0.000 1.094 265 T CA 0.295 62.406 62.100 0.019 0.000 1.088 265 T CB 0.347 69.235 68.868 0.032 0.000 0.934 265 T HN 0.406 nan 8.240 nan 0.000 0.497 266 G N 0.787 109.602 108.800 0.026 0.000 2.901 266 G HA2 0.049 4.010 3.960 0.002 0.000 0.194 266 G HA3 0.049 4.010 3.960 0.002 0.000 0.194 266 G C 0.167 175.081 174.900 0.024 0.000 1.020 266 G CA 0.049 45.162 45.100 0.022 0.000 0.787 266 G HN 1.197 nan 8.290 nan 0.000 0.477 267 S N -0.372 115.345 115.700 0.029 0.000 2.607 267 S HA 0.782 5.253 4.470 0.002 0.000 0.273 267 S C -0.588 174.044 174.600 0.053 0.000 1.148 267 S CA -0.918 57.300 58.200 0.030 0.000 0.833 267 S CB 2.012 65.221 63.200 0.015 0.000 1.130 267 S HN 0.630 nan 8.310 nan 0.000 0.470 268 L N 2.267 123.527 121.223 0.062 0.000 2.410 268 L HA 0.437 4.778 4.340 0.002 0.000 0.273 268 L C 0.255 177.162 176.870 0.061 0.000 1.152 268 L CA 0.047 54.946 54.840 0.097 0.000 0.855 268 L CB 0.082 42.209 42.059 0.114 0.000 1.129 268 L HN 0.619 nan 8.230 nan 0.000 0.463 269 N N 2.686 121.442 118.700 0.093 0.000 2.329 269 N HA 0.509 5.250 4.740 0.002 0.000 0.282 269 N C -1.165 174.297 175.510 -0.080 0.000 1.198 269 N CA -0.638 52.383 53.050 -0.049 0.000 0.790 269 N CB 2.432 40.852 38.487 -0.111 0.000 1.579 269 N HN 0.331 nan 8.380 nan 0.000 0.475 270 L N 2.040 123.046 121.223 -0.362 0.000 2.305 270 L HA 0.405 4.746 4.340 0.002 0.000 0.281 270 L C -0.824 175.715 176.870 -0.551 0.000 1.085 270 L CA -0.299 54.308 54.840 -0.388 0.000 0.813 270 L CB 0.084 41.799 42.059 -0.573 0.000 1.157 270 L HN 0.402 nan 8.230 nan 0.000 0.436 271 Y N 1.753 121.748 120.300 -0.509 0.000 2.524 271 Y HA 0.616 5.167 4.550 0.002 0.000 0.344 271 Y C -0.064 175.377 175.900 -0.766 0.000 1.012 271 Y CA -0.905 56.851 58.100 -0.573 0.000 1.068 271 Y CB 2.237 40.379 38.460 -0.530 0.000 1.249 271 Y HN 0.127 nan 8.280 nan 0.000 0.468 272 V N 3.921 123.660 119.914 -0.293 0.000 2.656 272 V HA 0.437 4.558 4.120 0.002 0.000 0.307 272 V C -0.587 175.518 176.094 0.018 0.000 1.051 272 V CA -0.960 61.246 62.300 -0.156 0.000 0.893 272 V CB 1.980 33.800 31.823 -0.005 0.000 0.999 272 V HN 0.788 nan 8.190 nan 0.000 0.426 273 M N 3.308 122.991 119.600 0.138 0.000 2.364 273 M HA 0.502 4.983 4.480 0.002 0.000 0.334 273 M C -0.988 175.398 176.300 0.143 0.000 1.107 273 M CA -0.597 54.821 55.300 0.196 0.000 0.988 273 M CB 1.560 34.343 32.600 0.304 0.000 1.673 273 M HN 0.807 nan 8.290 nan 0.000 0.441 274 D N 3.557 124.023 120.400 0.110 0.000 2.316 274 D HA 0.243 4.884 4.640 0.002 0.000 0.245 274 D C 0.710 177.057 176.300 0.079 0.000 1.171 274 D CA -0.161 53.889 54.000 0.084 0.000 0.856 274 D CB 0.729 41.569 40.800 0.066 0.000 1.090 274 D HN 0.634 nan 8.370 nan 0.000 0.476 275 L N 3.464 124.735 121.223 0.079 0.000 2.240 275 L HA 0.037 4.378 4.340 0.002 0.000 0.211 275 L C 2.374 179.276 176.870 0.055 0.000 1.106 275 L CA 0.763 55.649 54.840 0.077 0.000 0.793 275 L CB -0.407 41.717 42.059 0.108 0.000 0.927 275 L HN 0.498 nan 8.230 nan 0.000 0.446 276 A N 0.457 123.304 122.820 0.046 0.000 1.902 276 A HA -0.202 4.119 4.320 0.002 0.000 0.217 276 A C 2.498 180.100 177.584 0.029 0.000 1.181 276 A CA 2.267 54.324 52.037 0.033 0.000 0.623 276 A CB -0.473 18.543 19.000 0.028 0.000 0.818 276 A HN 0.511 nan 8.150 nan 0.000 0.443 277 S N -3.642 112.078 115.700 0.034 0.000 2.506 277 S HA 0.432 4.904 4.470 0.002 0.000 0.219 277 S C 1.444 176.063 174.600 0.031 0.000 1.031 277 S CA 1.115 59.333 58.200 0.030 0.000 0.911 277 S CB 0.323 63.541 63.200 0.030 0.000 0.812 277 S HN 1.912 nan 8.310 nan 0.000 0.497 278 G N 0.539 109.364 108.800 0.042 0.000 2.176 278 G HA2 -0.238 3.724 3.960 0.002 0.000 0.232 278 G HA3 -0.238 3.724 3.960 0.002 0.000 0.232 278 G C -0.080 174.858 174.900 0.064 0.000 0.986 278 G CA 0.081 45.206 45.100 0.042 0.000 0.643 278 G HN 0.610 nan 8.290 nan 0.000 0.522 279 Q N 0.327 120.168 119.800 0.069 0.000 2.332 279 Q HA 0.669 5.010 4.340 0.002 0.000 0.263 279 Q C 0.329 176.396 176.000 0.110 0.000 0.979 279 Q CA 0.303 56.154 55.803 0.079 0.000 0.885 279 Q CB 0.460 29.234 28.738 0.060 0.000 1.218 279 Q HN 0.490 nan 8.270 nan 0.000 0.405 280 I N 3.730 124.379 120.570 0.132 0.000 2.433 280 I HA 0.465 4.637 4.170 0.002 0.000 0.292 280 I C -0.101 176.093 176.117 0.129 0.000 1.001 280 I CA -0.767 60.636 61.300 0.172 0.000 1.119 280 I CB 1.848 40.008 38.000 0.268 0.000 1.289 280 I HN 0.443 nan 8.210 nan 0.000 0.438 281 R N 3.916 124.467 120.500 0.085 0.000 2.668 281 R HA 0.479 4.821 4.340 0.002 0.000 0.279 281 R C -0.716 175.541 176.300 -0.073 0.000 0.976 281 R CA -0.780 55.326 56.100 0.009 0.000 0.978 281 R CB 1.627 31.905 30.300 -0.038 0.000 1.133 281 R HN 0.524 nan 8.270 nan 0.000 0.484 282 Q N 1.486 121.163 119.800 -0.205 0.000 2.290 282 Q HA 0.234 4.575 4.340 0.002 0.000 0.259 282 Q C -0.260 175.478 176.000 -0.437 0.000 0.941 282 Q CA -0.386 55.070 55.803 -0.579 0.000 0.912 282 Q CB 1.631 30.051 28.738 -0.531 0.000 1.244 282 Q HN 0.530 nan 8.270 nan 0.000 0.441 283 V N 2.098 121.695 119.914 -0.529 0.000 3.085 283 V HA 0.076 4.197 4.120 0.002 0.000 0.245 283 V C 0.696 176.560 176.094 -0.383 0.000 1.114 283 V CA 1.215 63.280 62.300 -0.391 0.000 1.108 283 V CB 0.716 32.303 31.823 -0.394 0.000 0.798 283 V HN 0.927 nan 8.190 nan 0.000 0.471 284 T N -0.205 114.069 114.554 -0.466 0.000 2.907 284 T HA 0.704 5.056 4.350 0.002 0.000 0.292 284 T C -1.476 173.037 174.700 -0.311 0.000 1.043 284 T CA -0.680 61.201 62.100 -0.365 0.000 1.003 284 T CB 2.547 71.166 68.868 -0.413 0.000 1.084 284 T HN 0.321 nan 8.240 nan 0.000 0.483 285 D N -0.909 119.369 120.400 -0.202 0.000 2.732 285 D HA 0.723 5.364 4.640 0.002 0.000 0.229 285 D C -0.259 175.979 176.300 -0.104 0.000 1.152 285 D CA -0.803 53.109 54.000 -0.146 0.000 0.854 285 D CB 1.489 42.218 40.800 -0.117 0.000 1.590 285 D HN 1.174 nan 8.370 nan 0.000 0.468 286 G N 0.243 108.998 108.800 -0.075 0.000 2.308 286 G HA2 0.216 4.177 3.960 0.002 0.000 0.288 286 G HA3 0.216 4.177 3.960 0.002 0.000 0.288 286 G C -0.004 174.872 174.900 -0.039 0.000 1.722 286 G CA -0.928 44.138 45.100 -0.056 0.000 0.924 286 G HN 0.259 nan 8.290 nan 0.000 0.732 287 R N 0.528 121.012 120.500 -0.028 0.000 2.276 287 R HA 0.082 4.423 4.340 0.002 0.000 0.203 287 R C 1.856 178.148 176.300 -0.013 0.000 1.017 287 R CA 0.822 56.912 56.100 -0.016 0.000 1.010 287 R CB -0.507 29.787 30.300 -0.011 0.000 0.900 287 R HN 0.787 nan 8.270 nan 0.000 0.469 288 S N 0.991 116.678 115.700 -0.021 0.000 2.624 288 S HA 0.211 4.683 4.470 0.002 0.000 0.263 288 S C 0.246 174.842 174.600 -0.008 0.000 1.287 288 S CA -0.728 57.461 58.200 -0.019 0.000 0.990 288 S CB 1.122 64.298 63.200 -0.040 0.000 0.950 288 S HN 0.060 nan 8.310 nan 0.000 0.561 289 N N 2.353 121.056 118.700 0.005 0.000 2.434 289 N HA 0.298 5.039 4.740 0.002 0.000 0.272 289 N C -1.180 174.361 175.510 0.052 0.000 1.040 289 N CA -0.320 52.746 53.050 0.027 0.000 0.956 289 N CB 0.560 39.066 38.487 0.032 0.000 1.108 289 N HN 0.563 nan 8.380 nan 0.000 0.481 290 N N 1.050 119.787 118.700 0.062 0.000 2.442 290 N HA 0.307 5.049 4.740 0.002 0.000 0.274 290 N C -0.467 175.103 175.510 0.100 0.000 1.002 290 N CA -0.190 52.936 53.050 0.127 0.000 0.910 290 N CB 2.293 40.783 38.487 0.004 0.000 1.244 290 N HN 0.423 nan 8.380 nan 0.000 0.492 291 T N -0.282 114.387 114.554 0.191 0.000 2.681 291 T HA 0.267 4.618 4.350 0.002 0.000 0.296 291 T C -1.208 173.607 174.700 0.191 0.000 1.157 291 T CA -0.324 61.869 62.100 0.156 0.000 1.025 291 T CB 0.595 69.559 68.868 0.159 0.000 1.441 291 T HN 0.614 nan 8.240 nan 0.000 0.504 292 E N 0.753 121.048 120.200 0.158 0.000 2.271 292 E HA -0.108 4.243 4.350 0.002 0.000 0.223 292 E C -2.516 174.170 176.600 0.142 0.000 1.223 292 E CA 0.046 56.538 56.400 0.154 0.000 0.704 292 E CB -1.229 28.566 29.700 0.159 0.000 1.194 292 E HN 0.402 nan 8.360 nan 0.000 0.375 293 P HA -0.003 nan 4.420 nan 0.000 0.269 293 P C -0.167 177.128 177.300 -0.007 0.000 1.209 293 P CA 0.376 63.473 63.100 -0.004 0.000 0.776 293 P CB 1.429 33.036 31.700 -0.156 0.000 0.876 294 T N 2.367 116.886 114.554 -0.057 0.000 2.952 294 T HA 0.433 4.784 4.350 0.002 0.000 0.305 294 T C -1.360 173.291 174.700 -0.082 0.000 1.064 294 T CA -0.465 61.628 62.100 -0.012 0.000 1.008 294 T CB 0.304 69.189 68.868 0.029 0.000 1.078 294 T HN 0.191 nan 8.240 nan 0.000 0.459 295 W N 3.325 124.655 121.300 0.050 0.000 2.237 295 W HA 0.642 5.303 4.660 0.002 0.000 0.335 295 W C -0.063 176.432 176.519 -0.039 0.000 1.230 295 W CA -0.645 56.747 57.345 0.079 0.000 1.253 295 W CB 0.423 29.939 29.460 0.093 0.000 1.129 295 W HN 0.493 nan 8.180 nan 0.000 0.590 296 F N 1.970 122.098 119.950 0.297 0.000 2.403 296 F HA 0.272 4.800 4.527 0.002 0.000 0.326 296 F C -1.037 174.872 175.800 0.181 0.000 1.081 296 F CA -2.297 55.806 58.000 0.172 0.000 1.041 296 F CB 0.580 39.655 39.000 0.126 0.000 1.234 296 F HN 0.163 nan 8.300 nan 0.000 0.503 297 P HA -0.131 nan 4.420 nan 0.000 0.225 297 P C 0.453 177.839 177.300 0.142 0.000 1.148 297 P CA 1.152 64.338 63.100 0.142 0.000 0.779 297 P CB -0.026 31.731 31.700 0.095 0.000 0.780 298 D N -2.101 118.419 120.400 0.199 0.000 2.340 298 D HA 0.003 4.645 4.640 0.002 0.000 0.220 298 D C 0.198 176.586 176.300 0.147 0.000 1.039 298 D CA 0.063 54.149 54.000 0.145 0.000 0.866 298 D CB -0.878 39.998 40.800 0.126 0.000 0.913 298 D HN -0.141 nan 8.370 nan 0.000 0.523 299 S N -0.509 115.307 115.700 0.195 0.000 3.477 299 S HA -0.204 4.267 4.470 0.002 0.000 0.357 299 S C 0.886 175.695 174.600 0.349 0.000 1.083 299 S CA 0.987 59.273 58.200 0.144 0.000 1.042 299 S CB -1.103 62.018 63.200 -0.131 0.000 0.911 299 S HN 0.420 nan 8.310 nan 0.000 0.490 300 Q N -0.285 119.752 119.800 0.395 0.000 2.471 300 Q HA 0.273 4.615 4.340 0.002 0.000 0.259 300 Q C 0.434 176.562 176.000 0.214 0.000 0.850 300 Q CA 0.460 56.431 55.803 0.280 0.000 0.981 300 Q CB 0.292 29.114 28.738 0.141 0.000 1.180 300 Q HN 0.639 nan 8.270 nan 0.000 0.571 301 N N 0.485 119.307 118.700 0.203 0.000 2.404 301 N HA 0.564 5.305 4.740 0.002 0.000 0.297 301 N C -0.776 174.830 175.510 0.160 0.000 1.163 301 N CA -0.274 52.814 53.050 0.064 0.000 0.864 301 N CB 1.995 40.376 38.487 -0.176 0.000 1.247 301 N HN -0.042 nan 8.380 nan 0.000 0.510 302 L N 0.675 121.941 121.223 0.072 0.000 2.371 302 L HA 0.694 5.035 4.340 0.002 0.000 0.262 302 L C -0.391 176.676 176.870 0.329 0.000 1.006 302 L CA -0.858 54.020 54.840 0.065 0.000 0.818 302 L CB 2.009 43.899 42.059 -0.281 0.000 1.354 302 L HN 0.496 nan 8.230 nan 0.000 0.415 303 A N 1.732 124.757 122.820 0.341 0.000 2.325 303 A HA 0.960 5.281 4.320 0.002 0.000 0.333 303 A C -1.049 176.715 177.584 0.300 0.000 1.155 303 A CA -0.307 51.913 52.037 0.305 0.000 0.814 303 A CB 1.038 20.163 19.000 0.209 0.000 1.206 303 A HN 0.606 nan 8.150 nan 0.000 0.482 304 F N -1.401 118.576 119.950 0.045 0.000 2.831 304 F HA 0.773 5.301 4.527 0.002 0.000 0.318 304 F C -0.510 175.328 175.800 0.064 0.000 1.174 304 F CA -0.893 57.120 58.000 0.023 0.000 0.918 304 F CB 0.887 39.872 39.000 -0.025 0.000 1.364 304 F HN 0.376 nan 8.300 nan 0.000 0.475 305 T N 0.925 115.569 114.554 0.150 0.000 2.824 305 T HA 0.621 4.972 4.350 0.002 0.000 0.280 305 T C -0.909 173.854 174.700 0.105 0.000 0.995 305 T CA -0.662 61.469 62.100 0.052 0.000 1.009 305 T CB 1.358 70.275 68.868 0.081 0.000 0.955 305 T HN 0.783 nan 8.240 nan 0.000 0.452 306 S N 0.740 116.446 115.700 0.011 0.000 2.547 306 S HA 0.408 4.879 4.470 0.002 0.000 0.281 306 S C -0.182 174.415 174.600 -0.006 0.000 1.118 306 S CA -0.830 57.346 58.200 -0.040 0.000 0.947 306 S CB 1.088 64.064 63.200 -0.374 0.000 1.053 306 S HN 0.803 nan 8.310 nan 0.000 0.482 307 D N 2.485 122.881 120.400 -0.005 0.000 2.349 307 D HA -0.025 4.616 4.640 0.002 0.000 0.214 307 D C 1.442 177.740 176.300 -0.004 0.000 1.063 307 D CA 0.004 54.008 54.000 0.007 0.000 0.847 307 D CB -0.212 40.595 40.800 0.012 0.000 0.933 307 D HN 0.669 nan 8.370 nan 0.000 0.513 308 Q N 0.796 120.570 119.800 -0.043 0.000 2.325 308 Q HA -0.208 4.133 4.340 0.002 0.000 0.211 308 Q C 1.044 177.048 176.000 0.007 0.000 0.988 308 Q CA 1.642 57.418 55.803 -0.044 0.000 0.887 308 Q CB -0.151 28.512 28.738 -0.124 0.000 0.915 308 Q HN 0.334 nan 8.270 nan 0.000 0.440 309 A N -0.932 121.912 122.820 0.041 0.000 2.500 309 A HA 0.534 4.855 4.320 0.002 0.000 0.267 309 A C 1.006 178.611 177.584 0.034 0.000 1.290 309 A CA 0.609 52.681 52.037 0.057 0.000 0.928 309 A CB 0.310 19.362 19.000 0.086 0.000 1.066 309 A HN 0.638 nan 8.150 nan 0.000 0.516 310 G N 0.216 109.030 108.800 0.023 0.000 3.355 310 G HA2 -0.205 3.756 3.960 0.002 0.000 0.247 310 G HA3 -0.205 3.756 3.960 0.002 0.000 0.247 310 G C 0.139 175.046 174.900 0.012 0.000 1.818 310 G CA -0.240 44.870 45.100 0.017 0.000 1.309 310 G HN 0.563 nan 8.290 nan 0.000 0.546 311 R N 2.357 122.862 120.500 0.008 0.000 2.390 311 R HA 0.498 4.839 4.340 0.002 0.000 0.291 311 R C -2.337 173.962 176.300 -0.000 0.000 1.070 311 R CA -1.321 54.781 56.100 0.002 0.000 1.014 311 R CB 0.706 31.005 30.300 -0.003 0.000 1.007 311 R HN 0.250 nan 8.270 nan 0.000 0.466 312 P HA -0.160 nan 4.420 nan 0.000 0.263 312 P C -0.881 176.408 177.300 -0.020 0.000 1.168 312 P CA 0.730 63.835 63.100 0.008 0.000 0.759 312 P CB 0.576 32.283 31.700 0.011 0.000 0.782 313 Q N 1.074 120.870 119.800 -0.007 0.000 2.456 313 Q HA 0.432 4.773 4.340 0.002 0.000 0.284 313 Q C -0.999 174.936 176.000 -0.109 0.000 1.061 313 Q CA -0.987 54.747 55.803 -0.115 0.000 0.799 313 Q CB 2.042 30.634 28.738 -0.243 0.000 1.445 313 Q HN 0.079 nan 8.270 nan 0.000 0.411 314 V N 2.347 122.108 119.914 -0.255 0.000 2.461 314 V HA 0.333 4.454 4.120 0.002 0.000 0.275 314 V C -0.767 175.068 176.094 -0.432 0.000 1.047 314 V CA -0.046 62.105 62.300 -0.248 0.000 0.955 314 V CB 0.066 31.787 31.823 -0.170 0.000 0.988 314 V HN 0.575 nan 8.190 nan 0.000 0.471 315 Y N 3.454 123.398 120.300 -0.594 0.000 2.686 315 Y HA 0.718 5.269 4.550 0.002 0.000 0.330 315 Y C 0.224 175.836 175.900 -0.480 0.000 1.082 315 Y CA -1.093 56.629 58.100 -0.630 0.000 1.158 315 Y CB 1.926 39.816 38.460 -0.950 0.000 1.333 315 Y HN 0.619 nan 8.280 nan 0.000 0.519 316 K N -0.112 120.275 120.400 -0.023 0.000 2.508 316 K HA 0.870 5.191 4.320 0.002 0.000 0.260 316 K C -2.242 174.502 176.600 0.240 0.000 0.949 316 K CA -0.956 55.420 56.287 0.148 0.000 0.834 316 K CB 2.730 35.280 32.500 0.084 0.000 1.365 316 K HN 0.504 nan 8.250 nan 0.000 0.437 317 V N 0.937 120.981 119.914 0.217 0.000 3.098 317 V HA 0.320 4.442 4.120 0.002 0.000 0.294 317 V C -1.799 174.303 176.094 0.013 0.000 1.351 317 V CA -0.760 61.617 62.300 0.129 0.000 0.999 317 V CB 2.378 34.302 31.823 0.169 0.000 1.104 317 V HN 1.007 nan 8.190 nan 0.000 0.438 318 N N 2.355 121.044 118.700 -0.018 0.000 2.524 318 N HA 0.438 5.179 4.740 0.002 0.000 0.283 318 N C 1.172 176.650 175.510 -0.054 0.000 1.142 318 N CA -0.004 53.027 53.050 -0.032 0.000 0.984 318 N CB 1.273 39.747 38.487 -0.021 0.000 1.155 318 N HN 0.693 nan 8.380 nan 0.000 0.467 319 I N -0.914 119.632 120.570 -0.041 0.000 3.291 319 I HA 0.115 4.286 4.170 0.002 0.000 0.279 319 I C 0.195 176.284 176.117 -0.046 0.000 1.294 319 I CA 0.601 61.864 61.300 -0.062 0.000 1.428 319 I CB -0.221 37.774 38.000 -0.009 0.000 1.070 319 I HN 0.357 nan 8.210 nan 0.000 0.478 320 N N 1.631 120.315 118.700 -0.026 0.000 2.336 320 N HA 0.374 5.116 4.740 0.002 0.000 0.189 320 N C 0.626 176.115 175.510 -0.035 0.000 1.113 320 N CA 0.741 53.776 53.050 -0.024 0.000 0.858 320 N CB 0.829 39.313 38.487 -0.006 0.000 0.970 320 N HN 0.622 nan 8.380 nan 0.000 0.471 321 G N -1.317 107.454 108.800 -0.048 0.000 2.373 321 G HA2 0.431 4.392 3.960 0.002 0.000 0.634 321 G HA3 0.431 4.392 3.960 0.002 0.000 0.634 321 G C -0.218 174.662 174.900 -0.033 0.000 1.267 321 G CA -0.209 44.860 45.100 -0.052 0.000 1.008 321 G HN 0.826 nan 8.290 nan 0.000 0.497 322 G N -1.878 106.906 108.800 -0.027 0.000 2.612 322 G HA2 0.546 4.507 3.960 0.002 0.000 0.686 322 G HA3 0.546 4.507 3.960 0.002 0.000 0.686 322 G C 0.130 175.028 174.900 -0.003 0.000 1.274 322 G CA 0.853 45.947 45.100 -0.010 0.000 0.849 322 G HN 2.621 nan 8.290 nan 0.000 0.595 323 A N 0.860 123.690 122.820 0.017 0.000 2.293 323 A HA 0.911 5.232 4.320 0.002 0.000 0.302 323 A C -1.702 175.925 177.584 0.073 0.000 1.119 323 A CA -0.953 51.106 52.037 0.037 0.000 0.823 323 A CB 0.494 19.519 19.000 0.042 0.000 1.097 323 A HN 0.688 nan 8.150 nan 0.000 0.491 324 P HA 0.330 nan 4.420 nan 0.000 0.276 324 P C -0.821 176.601 177.300 0.204 0.000 1.252 324 P CA -0.319 62.902 63.100 0.202 0.000 0.802 324 P CB 0.567 32.453 31.700 0.309 0.000 1.035 325 Q N 1.180 121.098 119.800 0.197 0.000 2.356 325 Q HA 0.330 4.671 4.340 0.002 0.000 0.270 325 Q C -0.684 175.331 176.000 0.025 0.000 1.058 325 Q CA -0.883 55.005 55.803 0.141 0.000 0.802 325 Q CB 1.563 30.354 28.738 0.088 0.000 1.303 325 Q HN 0.284 nan 8.270 nan 0.000 0.444 326 R N 3.235 123.631 120.500 -0.174 0.000 2.543 326 R HA 0.172 4.513 4.340 0.002 0.000 0.277 326 R C 0.782 176.865 176.300 -0.362 0.000 1.074 326 R CA 0.484 56.134 56.100 -0.750 0.000 1.076 326 R CB 0.361 30.065 30.300 -0.994 0.000 0.993 326 R HN 0.806 nan 8.270 nan 0.000 0.459 327 I N -1.515 118.758 120.570 -0.494 0.000 4.557 327 I HA 0.166 4.338 4.170 0.002 0.000 0.333 327 I C -0.028 175.926 176.117 -0.272 0.000 1.332 327 I CA -0.430 60.755 61.300 -0.192 0.000 1.240 327 I CB 1.072 39.034 38.000 -0.063 0.000 1.312 327 I HN 0.305 nan 8.210 nan 0.000 0.457 328 T N -2.484 111.709 114.554 -0.602 0.000 2.821 328 T HA 0.400 4.752 4.350 0.002 0.000 0.307 328 T C -0.673 173.628 174.700 -0.665 0.000 1.034 328 T CA -0.427 61.402 62.100 -0.451 0.000 0.953 328 T CB 0.306 68.981 68.868 -0.321 0.000 0.968 328 T HN 0.416 nan 8.240 nan 0.000 0.462 329 W N 0.585 121.838 121.300 -0.078 0.000 3.008 329 W HA 0.346 5.007 4.660 0.002 0.000 0.355 329 W C 0.531 177.026 176.519 -0.041 0.000 1.095 329 W CA -0.621 56.687 57.345 -0.062 0.000 1.738 329 W CB 0.561 29.988 29.460 -0.055 0.000 1.091 329 W HN 0.426 nan 8.180 nan 0.000 0.574 330 E N 1.083 121.345 120.200 0.103 0.000 2.146 330 E HA 0.480 4.831 4.350 0.002 0.000 0.282 330 E C 0.667 177.278 176.600 0.020 0.000 0.989 330 E CA 0.171 56.610 56.400 0.064 0.000 0.799 330 E CB 0.986 30.715 29.700 0.049 0.000 1.088 330 E HN 0.147 nan 8.360 nan 0.000 0.397 331 G N 2.218 111.033 108.800 0.024 0.000 2.746 331 G HA2 -0.239 3.722 3.960 0.002 0.000 0.685 331 G HA3 -0.239 3.722 3.960 0.002 0.000 0.685 331 G C 0.592 175.491 174.900 -0.002 0.000 1.350 331 G CA -0.153 44.952 45.100 0.008 0.000 0.837 331 G HN 0.407 nan 8.290 nan 0.000 0.564 332 S N -0.586 115.111 115.700 -0.004 0.000 2.470 332 S HA 0.273 4.744 4.470 0.002 0.000 0.225 332 S C 0.816 175.402 174.600 -0.023 0.000 1.006 332 S CA 1.721 59.916 58.200 -0.007 0.000 0.934 332 S CB 0.417 63.617 63.200 0.000 0.000 0.778 332 S HN 0.863 nan 8.310 nan 0.000 0.517 333 Q N 0.622 120.404 119.800 -0.031 0.000 2.313 333 Q HA 0.363 4.704 4.340 0.002 0.000 0.260 333 Q C -2.210 173.765 176.000 -0.043 0.000 0.972 333 Q CA -0.422 55.359 55.803 -0.036 0.000 0.886 333 Q CB 1.167 29.892 28.738 -0.021 0.000 1.373 333 Q HN 0.164 nan 8.270 nan 0.000 0.416 334 N N 3.489 122.155 118.700 -0.057 0.000 2.430 334 N HA 0.323 5.064 4.740 0.002 0.000 0.290 334 N C -1.550 173.935 175.510 -0.041 0.000 1.063 334 N CA -0.337 52.680 53.050 -0.056 0.000 0.883 334 N CB 2.143 40.577 38.487 -0.088 0.000 1.465 334 N HN 0.644 nan 8.380 nan 0.000 0.493 335 Q N -0.357 119.435 119.800 -0.014 0.000 2.553 335 Q HA 0.450 4.791 4.340 0.002 0.000 0.293 335 Q C -1.356 174.664 176.000 0.034 0.000 1.038 335 Q CA -0.741 55.069 55.803 0.012 0.000 0.777 335 Q CB 1.725 30.479 28.738 0.026 0.000 1.487 335 Q HN 0.218 nan 8.270 nan 0.000 0.426 336 D N -0.281 120.156 120.400 0.062 0.000 2.828 336 D HA -0.136 4.505 4.640 0.002 0.000 0.241 336 D C -1.149 175.198 176.300 0.079 0.000 1.142 336 D CA 1.094 55.148 54.000 0.090 0.000 0.755 336 D CB -0.833 40.027 40.800 0.101 0.000 1.014 336 D HN 0.802 nan 8.370 nan 0.000 0.420 337 A N 1.384 124.243 122.820 0.065 0.000 2.286 337 A HA 0.584 4.905 4.320 0.002 0.000 0.286 337 A C 0.080 177.696 177.584 0.052 0.000 1.097 337 A CA -0.328 51.736 52.037 0.044 0.000 0.821 337 A CB 0.998 20.006 19.000 0.013 0.000 1.076 337 A HN 0.294 nan 8.150 nan 0.000 0.490 338 D N 0.169 120.590 120.400 0.034 0.000 2.575 338 D HA 0.458 5.099 4.640 0.002 0.000 0.250 338 D C -1.020 175.238 176.300 -0.069 0.000 1.279 338 D CA -0.129 53.882 54.000 0.020 0.000 0.925 338 D CB 1.555 42.399 40.800 0.074 0.000 1.261 338 D HN 0.275 nan 8.370 nan 0.000 0.567 339 V N 3.012 122.826 119.914 -0.166 0.000 2.546 339 V HA 0.326 4.447 4.120 0.002 0.000 0.284 339 V C 0.798 176.692 176.094 -0.333 0.000 1.050 339 V CA -0.738 61.370 62.300 -0.320 0.000 0.981 339 V CB 1.268 32.726 31.823 -0.608 0.000 0.990 339 V HN 0.756 nan 8.190 nan 0.000 0.474 340 S N 3.127 118.509 115.700 -0.530 0.000 2.572 340 S HA 0.006 4.477 4.470 0.002 0.000 0.267 340 S C 1.433 175.826 174.600 -0.345 0.000 1.361 340 S CA 0.061 57.892 58.200 -0.615 0.000 1.009 340 S CB 0.625 63.092 63.200 -1.222 0.000 0.888 340 S HN 1.076 nan 8.310 nan 0.000 0.553 341 S N 0.208 115.752 115.700 -0.260 0.000 2.447 341 S HA -0.141 4.330 4.470 0.002 0.000 0.233 341 S C 1.008 175.553 174.600 -0.091 0.000 1.006 341 S CA 0.855 58.970 58.200 -0.141 0.000 0.957 341 S CB -0.715 62.414 63.200 -0.117 0.000 0.773 341 S HN 0.919 nan 8.310 nan 0.000 0.507 342 D N 0.335 120.663 120.400 -0.120 0.000 2.349 342 D HA 0.239 4.880 4.640 0.002 0.000 0.214 342 D C 1.376 177.652 176.300 -0.040 0.000 1.063 342 D CA 0.479 54.448 54.000 -0.052 0.000 0.847 342 D CB -0.802 39.980 40.800 -0.029 0.000 0.933 342 D HN 0.508 nan 8.370 nan 0.000 0.513 343 G N 0.959 109.696 108.800 -0.103 0.000 2.168 343 G HA2 -0.409 3.552 3.960 0.002 0.000 0.257 343 G HA3 -0.409 3.552 3.960 0.002 0.000 0.257 343 G C 0.994 175.893 174.900 -0.002 0.000 0.997 343 G CA 0.683 45.760 45.100 -0.038 0.000 0.708 343 G HN 0.458 nan 8.290 nan 0.000 0.520 344 K N -1.225 119.137 120.400 -0.063 0.000 2.243 344 K HA 0.352 4.673 4.320 0.002 0.000 0.201 344 K C 0.875 177.579 176.600 0.173 0.000 1.051 344 K CA 1.239 57.569 56.287 0.072 0.000 0.970 344 K CB 0.088 32.675 32.500 0.145 0.000 0.755 344 K HN 0.788 nan 8.250 nan 0.000 0.465 345 F N -1.247 118.710 119.950 0.011 0.000 2.831 345 F HA 0.461 4.989 4.527 0.002 0.000 0.318 345 F C -1.357 174.424 175.800 -0.032 0.000 1.174 345 F CA -1.660 56.341 58.000 0.001 0.000 0.918 345 F CB 1.022 40.022 39.000 -0.001 0.000 1.364 345 F HN -0.272 nan 8.300 nan 0.000 0.475 346 M N 2.780 122.556 119.600 0.293 0.000 2.484 346 M HA 0.784 5.265 4.480 0.002 0.000 0.289 346 M C -1.827 174.614 176.300 0.235 0.000 1.206 346 M CA -0.926 54.454 55.300 0.133 0.000 0.892 346 M CB 2.448 35.058 32.600 0.017 0.000 1.712 346 M HN 1.020 nan 8.290 nan 0.000 0.462 347 V N 2.049 122.064 119.914 0.169 0.000 2.850 347 V HA 0.898 5.019 4.120 0.002 0.000 0.315 347 V C -0.338 175.799 176.094 0.072 0.000 1.064 347 V CA -0.626 61.752 62.300 0.130 0.000 0.979 347 V CB 1.793 33.702 31.823 0.143 0.000 1.039 347 V HN 1.199 nan 8.190 nan 0.000 0.452 348 M N 1.829 121.454 119.600 0.042 0.000 2.949 348 M HA 0.686 5.168 4.480 0.002 0.000 0.270 348 M C -1.963 174.338 176.300 0.002 0.000 1.221 348 M CA -0.767 54.548 55.300 0.026 0.000 0.818 348 M CB 1.744 34.351 32.600 0.012 0.000 1.635 348 M HN 0.399 nan 8.290 nan 0.000 0.492 349 V N 1.643 121.559 119.914 0.003 0.000 2.383 349 V HA 0.586 4.707 4.120 0.002 0.000 0.275 349 V C -0.110 175.972 176.094 -0.019 0.000 1.036 349 V CA -0.171 62.120 62.300 -0.015 0.000 0.889 349 V CB 0.975 32.795 31.823 -0.004 0.000 0.985 349 V HN 0.795 nan 8.190 nan 0.000 0.459 350 S N 3.311 118.995 115.700 -0.026 0.000 2.521 350 S HA 0.587 5.058 4.470 0.002 0.000 0.295 350 S C -0.383 174.203 174.600 -0.023 0.000 1.098 350 S CA -0.439 57.748 58.200 -0.022 0.000 0.999 350 S CB 1.720 64.912 63.200 -0.014 0.000 1.034 350 S HN 0.687 nan 8.310 nan 0.000 0.483 351 S N 4.395 120.082 115.700 -0.022 0.000 2.422 351 S HA 0.534 5.005 4.470 0.002 0.000 0.308 351 S C -0.650 173.948 174.600 -0.003 0.000 1.097 351 S CA -0.757 57.432 58.200 -0.019 0.000 1.099 351 S CB 0.245 63.432 63.200 -0.021 0.000 0.976 351 S HN 0.691 nan 8.310 nan 0.000 0.471 352 N N 0.868 119.574 118.700 0.012 0.000 2.287 352 N HA 0.346 5.087 4.740 0.002 0.000 0.289 352 N C 0.355 175.881 175.510 0.027 0.000 1.066 352 N CA -0.078 52.983 53.050 0.019 0.000 0.841 352 N CB 1.998 40.500 38.487 0.025 0.000 1.599 352 N HN 0.817 nan 8.380 nan 0.000 0.476 353 G N 1.037 109.849 108.800 0.020 0.000 2.296 353 G HA2 -0.251 3.711 3.960 0.002 0.000 0.282 353 G HA3 -0.251 3.711 3.960 0.002 0.000 0.282 353 G C 0.870 175.784 174.900 0.024 0.000 1.014 353 G CA 1.174 46.286 45.100 0.021 0.000 0.812 353 G HN 1.403 nan 8.290 nan 0.000 0.508 354 G N -1.941 106.871 108.800 0.019 0.000 2.141 354 G HA2 0.090 4.051 3.960 0.002 0.000 0.242 354 G HA3 0.090 4.051 3.960 0.002 0.000 0.242 354 G C 0.107 175.013 174.900 0.011 0.000 0.982 354 G CA 1.224 46.334 45.100 0.016 0.000 0.662 354 G HN 2.107 nan 8.290 nan 0.000 0.527 355 Q N -1.425 118.377 119.800 0.003 0.000 2.685 355 Q HA 0.596 4.937 4.340 0.002 0.000 0.301 355 Q C -0.885 175.051 176.000 -0.106 0.000 0.924 355 Q CA -0.984 54.792 55.803 -0.044 0.000 0.755 355 Q CB 0.720 29.436 28.738 -0.038 0.000 1.470 355 Q HN 0.543 nan 8.270 nan 0.000 0.434 356 Q N 1.074 120.728 119.800 -0.244 0.000 2.347 356 Q HA 0.493 4.835 4.340 0.002 0.000 0.262 356 Q C -1.577 174.094 176.000 -0.548 0.000 0.980 356 Q CA -0.226 55.412 55.803 -0.275 0.000 0.867 356 Q CB 0.972 29.620 28.738 -0.151 0.000 1.242 356 Q HN 0.745 nan 8.270 nan 0.000 0.453 357 H N 1.426 120.445 119.070 -0.085 0.000 2.949 357 H HA 0.442 4.999 4.556 0.002 0.000 0.356 357 H C -0.603 174.629 175.328 -0.161 0.000 1.212 357 H CA -0.980 54.985 56.048 -0.138 0.000 1.136 357 H CB 1.284 30.960 29.762 -0.144 0.000 1.869 357 H HN 0.551 nan 8.280 nan 0.000 0.556 358 I N 1.669 122.170 120.570 -0.115 0.000 2.471 358 I HA 0.408 4.579 4.170 0.002 0.000 0.286 358 I C 0.290 176.352 176.117 -0.092 0.000 1.079 358 I CA 0.183 61.378 61.300 -0.174 0.000 1.398 358 I CB -0.190 37.569 38.000 -0.401 0.000 1.403 358 I HN 0.617 nan 8.210 nan 0.000 0.530 359 A N 7.170 129.961 122.820 -0.049 0.000 2.515 359 A HA 0.541 4.862 4.320 0.002 0.000 0.298 359 A C -0.412 177.166 177.584 -0.010 0.000 1.059 359 A CA -0.839 51.178 52.037 -0.033 0.000 0.698 359 A CB 1.743 20.730 19.000 -0.020 0.000 1.289 359 A HN 0.630 nan 8.150 nan 0.000 0.404 360 K N 1.033 121.420 120.400 -0.021 0.000 2.201 360 K HA 0.365 4.687 4.320 0.002 0.000 0.278 360 K C -0.676 175.933 176.600 0.014 0.000 1.027 360 K CA -0.134 56.147 56.287 -0.010 0.000 0.909 360 K CB 1.009 33.437 32.500 -0.120 0.000 1.062 360 K HN 0.767 nan 8.250 nan 0.000 0.465 361 Q N 3.925 123.772 119.800 0.079 0.000 2.347 361 Q HA 0.073 4.414 4.340 0.002 0.000 0.265 361 Q C -1.159 174.918 176.000 0.127 0.000 1.024 361 Q CA -0.607 55.241 55.803 0.075 0.000 0.731 361 Q CB 1.191 29.966 28.738 0.062 0.000 1.245 361 Q HN 0.550 nan 8.270 nan 0.000 0.472 362 D N 4.694 125.151 120.400 0.095 0.000 2.412 362 D HA -0.022 4.619 4.640 0.002 0.000 0.257 362 D C 0.702 177.079 176.300 0.128 0.000 1.217 362 D CA 0.339 54.415 54.000 0.127 0.000 0.897 362 D CB 0.932 41.773 40.800 0.068 0.000 1.132 362 D HN 0.768 nan 8.370 nan 0.000 0.493 363 L N 3.629 124.947 121.223 0.159 0.000 2.291 363 L HA -0.091 4.251 4.340 0.002 0.000 0.214 363 L C 2.372 179.311 176.870 0.115 0.000 1.120 363 L CA 0.565 55.491 54.840 0.143 0.000 0.799 363 L CB -0.123 42.041 42.059 0.175 0.000 0.925 363 L HN 0.441 nan 8.230 nan 0.000 0.446 364 A N 0.220 123.101 122.820 0.102 0.000 1.850 364 A HA -0.141 4.180 4.320 0.002 0.000 0.212 364 A C 2.453 180.073 177.584 0.061 0.000 1.208 364 A CA 1.807 53.890 52.037 0.075 0.000 0.609 364 A CB -0.829 18.212 19.000 0.068 0.000 0.860 364 A HN 0.414 nan 8.150 nan 0.000 0.448 365 T N -4.247 110.341 114.554 0.058 0.000 2.735 365 T HA 0.361 4.712 4.350 0.002 0.000 0.256 365 T C 1.529 176.257 174.700 0.046 0.000 1.042 365 T CA 1.912 64.037 62.100 0.042 0.000 1.147 365 T CB -0.288 68.599 68.868 0.032 0.000 0.865 365 T HN 1.708 nan 8.240 nan 0.000 0.421 366 G N 0.367 109.202 108.800 0.057 0.000 2.227 366 G HA2 0.102 4.063 3.960 0.002 0.000 0.168 366 G HA3 0.102 4.063 3.960 0.002 0.000 0.168 366 G C 0.410 175.344 174.900 0.056 0.000 1.006 366 G CA -0.025 45.115 45.100 0.067 0.000 0.684 366 G HN 0.944 nan 8.290 nan 0.000 0.489 367 G N -0.281 108.542 108.800 0.039 0.000 2.483 367 G HA2 0.582 4.543 3.960 0.002 0.000 0.248 367 G HA3 0.582 4.543 3.960 0.002 0.000 0.248 367 G C -0.188 174.722 174.900 0.017 0.000 1.248 367 G CA 0.338 45.452 45.100 0.023 0.000 0.838 367 G HN 0.938 nan 8.290 nan 0.000 0.566 368 V N 1.615 121.534 119.914 0.008 0.000 2.628 368 V HA 0.506 4.627 4.120 0.002 0.000 0.306 368 V C -0.078 176.004 176.094 -0.020 0.000 1.045 368 V CA -0.696 61.603 62.300 -0.002 0.000 0.905 368 V CB 1.778 33.605 31.823 0.006 0.000 0.997 368 V HN 0.825 nan 8.190 nan 0.000 0.436 369 Q N 2.395 122.173 119.800 -0.036 0.000 2.304 369 Q HA 0.571 4.912 4.340 0.002 0.000 0.270 369 Q C -1.626 174.342 176.000 -0.053 0.000 1.035 369 Q CA -0.517 55.256 55.803 -0.049 0.000 0.781 369 Q CB 2.432 31.129 28.738 -0.068 0.000 1.261 369 Q HN 0.584 nan 8.270 nan 0.000 0.444 370 V N 6.081 125.961 119.914 -0.056 0.000 2.555 370 V HA 0.071 4.192 4.120 0.002 0.000 0.286 370 V C 0.903 176.940 176.094 -0.096 0.000 1.044 370 V CA 0.437 62.694 62.300 -0.071 0.000 1.026 370 V CB 1.020 32.795 31.823 -0.081 0.000 0.981 370 V HN 0.865 nan 8.190 nan 0.000 0.480 371 L N 3.449 124.611 121.223 -0.102 0.000 2.467 371 L HA 0.180 4.522 4.340 0.002 0.000 0.213 371 L C 1.193 177.994 176.870 -0.114 0.000 1.053 371 L CA 0.381 55.164 54.840 -0.094 0.000 0.847 371 L CB 0.258 42.273 42.059 -0.073 0.000 1.075 371 L HN 0.755 nan 8.230 nan 0.000 0.479 372 S N -1.189 114.410 115.700 -0.168 0.000 2.681 372 S HA 0.458 4.929 4.470 0.002 0.000 0.299 372 S C 0.380 174.797 174.600 -0.305 0.000 1.113 372 S CA -0.010 58.095 58.200 -0.157 0.000 1.013 372 S CB 1.816 64.852 63.200 -0.274 0.000 1.076 372 S HN 0.164 nan 8.310 nan 0.000 0.534 373 S N -1.006 114.557 115.700 -0.230 0.000 3.009 373 S HA 0.239 4.710 4.470 0.002 0.000 0.254 373 S C 0.592 175.089 174.600 -0.172 0.000 1.004 373 S CA -0.046 57.892 58.200 -0.436 0.000 1.119 373 S CB -0.767 62.243 63.200 -0.317 0.000 1.075 373 S HN 1.011 nan 8.310 nan 0.000 0.618 374 T N -0.134 114.444 114.554 0.039 0.000 2.793 374 T HA 0.685 5.036 4.350 0.002 0.000 0.299 374 T C -0.300 174.359 174.700 -0.068 0.000 1.038 374 T CA -0.468 61.648 62.100 0.028 0.000 0.948 374 T CB -0.005 68.987 68.868 0.207 0.000 1.231 374 T HN 0.130 nan 8.240 nan 0.000 0.538 375 F N 0.269 120.294 119.950 0.126 0.000 2.450 375 F HA 0.552 5.080 4.527 0.001 0.000 0.332 375 F C 0.362 176.173 175.800 0.018 0.000 1.093 375 F CA -1.187 56.839 58.000 0.042 0.000 1.003 375 F CB 0.951 39.968 39.000 0.027 0.000 1.151 375 F HN 0.513 nan 8.300 nan 0.000 0.474 376 L N 2.562 123.870 121.223 0.142 0.000 3.795 376 L HA -0.256 4.085 4.340 0.002 0.000 0.489 376 L C -1.058 175.856 176.870 0.072 0.000 1.259 376 L CA 0.092 54.971 54.840 0.066 0.000 0.765 376 L CB -1.629 40.476 42.059 0.076 0.000 1.519 376 L HN 0.539 nan 8.230 nan 0.000 0.842 377 D N 2.517 122.943 120.400 0.043 0.000 2.358 377 D HA 0.294 4.935 4.640 0.002 0.000 0.258 377 D C 0.691 177.031 176.300 0.067 0.000 1.223 377 D CA 0.448 54.510 54.000 0.102 0.000 0.886 377 D CB 0.620 41.390 40.800 -0.051 0.000 1.120 377 D HN 0.471 nan 8.370 nan 0.000 0.482 378 E N -0.516 119.770 120.200 0.143 0.000 2.410 378 E HA 0.389 4.740 4.350 0.002 0.000 0.269 378 E C -0.298 176.388 176.600 0.143 0.000 0.937 378 E CA -1.123 55.332 56.400 0.091 0.000 0.793 378 E CB 1.346 31.062 29.700 0.028 0.000 1.314 378 E HN 0.330 nan 8.360 nan 0.000 0.447 379 T N -1.095 113.533 114.554 0.123 0.000 3.433 379 T HA -0.131 4.220 4.350 0.002 0.000 0.412 379 T C -2.352 172.483 174.700 0.225 0.000 0.768 379 T CA -0.214 61.992 62.100 0.177 0.000 2.077 379 T CB -1.957 67.020 68.868 0.182 0.000 1.700 379 T HN 0.245 nan 8.240 nan 0.000 0.666 380 P HA 0.605 nan 4.420 nan 0.000 0.277 380 P C -0.327 177.122 177.300 0.248 0.000 1.240 380 P CA -0.341 62.902 63.100 0.238 0.000 0.798 380 P CB 1.649 33.436 31.700 0.145 0.000 0.979 381 S N 1.329 117.210 115.700 0.302 0.000 2.619 381 S HA 0.485 4.956 4.470 0.002 0.000 0.280 381 S C -0.707 174.089 174.600 0.328 0.000 1.150 381 S CA -0.664 57.725 58.200 0.315 0.000 0.978 381 S CB 0.218 63.650 63.200 0.385 0.000 1.041 381 S HN 0.243 nan 8.310 nan 0.000 0.485 382 L N 3.568 124.889 121.223 0.163 0.000 2.395 382 L HA 0.635 4.976 4.340 0.002 0.000 0.269 382 L C 0.874 177.537 176.870 -0.346 0.000 1.133 382 L CA -0.517 54.304 54.840 -0.032 0.000 0.812 382 L CB 1.002 43.022 42.059 -0.065 0.000 1.125 382 L HN 0.782 nan 8.230 nan 0.000 0.452 383 A N 4.150 126.416 122.820 -0.923 0.000 2.386 383 A HA 0.350 4.672 4.320 0.002 0.000 0.248 383 A C -1.541 175.522 177.584 -0.868 0.000 1.082 383 A CA -1.093 49.933 52.037 -1.685 0.000 0.789 383 A CB -0.150 17.732 19.000 -1.864 0.000 1.025 383 A HN 0.649 nan 8.150 nan 0.000 0.490 384 P HA -0.131 nan 4.420 nan 0.000 0.225 384 P C 0.390 177.345 177.300 -0.575 0.000 1.148 384 P CA 1.366 63.992 63.100 -0.789 0.000 0.779 384 P CB -0.085 30.816 31.700 -1.332 0.000 0.780 385 N N -1.093 117.355 118.700 -0.419 0.000 2.270 385 N HA 0.117 4.858 4.740 0.002 0.000 0.198 385 N C 1.265 176.725 175.510 -0.085 0.000 1.117 385 N CA 0.369 53.355 53.050 -0.106 0.000 0.845 385 N CB -0.948 37.548 38.487 0.016 0.000 0.980 385 N HN 0.122 nan 8.380 nan 0.000 0.486 386 G N -0.143 108.556 108.800 -0.168 0.000 2.155 386 G HA2 -0.353 3.608 3.960 0.002 0.000 0.257 386 G HA3 -0.353 3.608 3.960 0.002 0.000 0.257 386 G C 0.865 175.835 174.900 0.118 0.000 0.983 386 G CA 1.056 46.176 45.100 0.032 0.000 0.676 386 G HN 0.687 nan 8.290 nan 0.000 0.528 387 T N -2.984 111.544 114.554 -0.044 0.000 3.057 387 T HA 0.638 4.989 4.350 0.002 0.000 0.254 387 T C 0.867 175.566 174.700 -0.002 0.000 1.094 387 T CA 1.037 63.140 62.100 0.006 0.000 1.088 387 T CB 0.240 69.137 68.868 0.049 0.000 0.934 387 T HN 0.458 nan 8.240 nan 0.000 0.497 388 M N 0.702 120.235 119.600 -0.112 0.000 2.531 388 M HA 0.613 5.095 4.480 0.002 0.000 0.286 388 M C -1.861 174.447 176.300 0.014 0.000 1.232 388 M CA -0.982 54.319 55.300 0.003 0.000 0.877 388 M CB 3.347 36.006 32.600 0.099 0.000 1.726 388 M HN -0.236 nan 8.290 nan 0.000 0.463 389 V N 2.168 122.252 119.914 0.285 0.000 2.588 389 V HA 0.568 4.689 4.120 0.002 0.000 0.304 389 V C -1.075 175.366 176.094 0.579 0.000 1.042 389 V CA -0.702 61.840 62.300 0.402 0.000 0.877 389 V CB 2.269 34.268 31.823 0.292 0.000 0.996 389 V HN 0.761 nan 8.190 nan 0.000 0.425 390 I N 6.142 127.079 120.570 0.612 0.000 2.377 390 I HA 0.720 4.891 4.170 0.002 0.000 0.293 390 I C -1.077 175.261 176.117 0.368 0.000 0.987 390 I CA -0.282 61.240 61.300 0.370 0.000 1.185 390 I CB 1.066 39.164 38.000 0.163 0.000 1.341 390 I HN 0.786 nan 8.210 nan 0.000 0.455 391 Y N 3.579 123.947 120.300 0.113 0.000 2.625 391 Y HA 0.619 5.171 4.550 0.003 0.000 0.338 391 Y C -1.038 174.882 175.900 0.034 0.000 1.123 391 Y CA -1.240 56.912 58.100 0.086 0.000 1.046 391 Y CB 0.852 39.365 38.460 0.089 0.000 1.299 391 Y HN 0.380 nan 8.280 nan 0.000 0.464 392 S N 1.416 117.187 115.700 0.118 0.000 2.585 392 S HA 0.750 5.221 4.470 0.002 0.000 0.277 392 S C -0.504 174.157 174.600 0.102 0.000 1.241 392 S CA 0.142 58.338 58.200 -0.007 0.000 1.041 392 S CB 0.524 63.715 63.200 -0.014 0.000 0.987 392 S HN 1.168 nan 8.310 nan 0.000 0.512 393 S N 2.698 118.404 115.700 0.009 0.000 2.651 393 S HA 0.683 5.155 4.470 0.002 0.000 0.279 393 S C -0.973 173.659 174.600 0.053 0.000 1.148 393 S CA -0.683 57.580 58.200 0.106 0.000 0.837 393 S CB 1.620 64.911 63.200 0.152 0.000 1.138 393 S HN 0.520 nan 8.310 nan 0.000 0.478 394 S N 1.261 117.018 115.700 0.095 0.000 2.442 394 S HA 0.539 5.010 4.470 0.002 0.000 0.297 394 S C -0.829 173.801 174.600 0.050 0.000 1.131 394 S CA -0.560 57.674 58.200 0.056 0.000 1.092 394 S CB 0.789 64.020 63.200 0.051 0.000 0.998 394 S HN 0.681 nan 8.310 nan 0.000 0.478 395 Q N 3.037 122.838 119.800 0.001 0.000 2.786 395 Q HA 0.532 4.873 4.340 0.002 0.000 0.240 395 Q C 0.219 176.196 176.000 -0.038 0.000 0.928 395 Q CA -0.205 55.587 55.803 -0.018 0.000 0.721 395 Q CB 0.339 29.068 28.738 -0.016 0.000 1.318 395 Q HN 0.873 nan 8.270 nan 0.000 0.474 396 G N 2.859 111.627 108.800 -0.053 0.000 2.520 396 G HA2 -0.351 3.610 3.960 0.002 0.000 0.248 396 G HA3 -0.351 3.610 3.960 0.002 0.000 0.248 396 G C 0.182 175.052 174.900 -0.049 0.000 1.161 396 G CA 0.185 45.252 45.100 -0.055 0.000 0.946 396 G HN 0.716 nan 8.290 nan 0.000 0.565 397 M N 2.081 121.655 119.600 -0.043 0.000 2.383 397 M HA 0.480 4.961 4.480 0.002 0.000 0.247 397 M C 0.950 177.228 176.300 -0.037 0.000 1.117 397 M CA 1.446 56.722 55.300 -0.039 0.000 0.995 397 M CB -0.170 32.408 32.600 -0.037 0.000 1.480 397 M HN 1.042 nan 8.290 nan 0.000 0.485 398 G N -1.054 107.722 108.800 -0.039 0.000 2.685 398 G HA2 0.623 4.584 3.960 0.002 0.000 0.298 398 G HA3 0.623 4.584 3.960 0.002 0.000 0.298 398 G C -1.434 173.442 174.900 -0.040 0.000 1.277 398 G CA -0.560 44.515 45.100 -0.041 0.000 0.986 398 G HN 0.125 nan 8.290 nan 0.000 0.487 399 S N -1.796 113.877 115.700 -0.046 0.000 2.578 399 S HA 0.782 5.253 4.470 0.002 0.000 0.301 399 S C -0.815 173.740 174.600 -0.075 0.000 1.091 399 S CA -0.517 57.651 58.200 -0.054 0.000 1.032 399 S CB 1.846 65.012 63.200 -0.057 0.000 1.064 399 S HN 0.700 nan 8.310 nan 0.000 0.508 400 V N 2.810 122.667 119.914 -0.095 0.000 3.206 400 V HA 0.606 4.727 4.120 0.002 0.000 0.305 400 V C -1.733 174.250 176.094 -0.185 0.000 1.257 400 V CA -0.766 61.453 62.300 -0.136 0.000 1.057 400 V CB 2.122 33.874 31.823 -0.117 0.000 1.075 400 V HN 0.780 nan 8.190 nan 0.000 0.443 401 L N 2.724 123.804 121.223 -0.238 0.000 2.334 401 L HA 0.638 4.979 4.340 0.002 0.000 0.276 401 L C -0.858 175.812 176.870 -0.334 0.000 1.014 401 L CA -0.540 54.122 54.840 -0.296 0.000 0.815 401 L CB 1.993 43.858 42.059 -0.323 0.000 1.268 401 L HN 0.695 nan 8.230 nan 0.000 0.428 402 N N 2.338 120.736 118.700 -0.503 0.000 2.262 402 N HA 0.711 5.452 4.740 0.002 0.000 0.295 402 N C -1.545 173.723 175.510 -0.402 0.000 1.161 402 N CA -0.577 52.136 53.050 -0.561 0.000 0.767 402 N CB 2.743 40.628 38.487 -1.002 0.000 1.499 402 N HN 0.408 nan 8.380 nan 0.000 0.476 403 L N 1.304 122.455 121.223 -0.120 0.000 2.410 403 L HA 0.792 5.133 4.340 0.002 0.000 0.270 403 L C -1.585 175.408 176.870 0.204 0.000 0.983 403 L CA -0.820 54.099 54.840 0.132 0.000 0.822 403 L CB 1.453 43.615 42.059 0.172 0.000 1.285 403 L HN 0.381 nan 8.230 nan 0.000 0.409 404 V N 4.297 124.406 119.914 0.327 0.000 2.638 404 V HA 0.532 4.653 4.120 0.002 0.000 0.306 404 V C -0.088 176.153 176.094 0.246 0.000 1.052 404 V CA -0.198 62.256 62.300 0.257 0.000 0.885 404 V CB 2.511 34.489 31.823 0.259 0.000 0.999 404 V HN 0.927 nan 8.190 nan 0.000 0.424 405 S N 3.684 119.526 115.700 0.238 0.000 2.576 405 S HA 0.105 4.576 4.470 0.002 0.000 0.276 405 S C 0.985 175.652 174.600 0.112 0.000 1.339 405 S CA 0.610 58.935 58.200 0.208 0.000 1.039 405 S CB 1.303 64.656 63.200 0.253 0.000 0.902 405 S HN 0.857 nan 8.310 nan 0.000 0.516 406 T N 1.500 116.094 114.554 0.066 0.000 3.007 406 T HA -0.059 4.292 4.350 0.002 0.000 0.270 406 T C 1.029 175.676 174.700 -0.088 0.000 1.107 406 T CA 1.550 63.635 62.100 -0.026 0.000 1.118 406 T CB -0.603 68.248 68.868 -0.028 0.000 0.889 406 T HN 0.910 nan 8.240 nan 0.000 0.506 407 D N -0.455 119.928 120.400 -0.028 0.000 2.348 407 D HA 0.209 4.850 4.640 0.002 0.000 0.211 407 D C 1.535 177.826 176.300 -0.016 0.000 0.998 407 D CA 0.839 54.817 54.000 -0.036 0.000 0.873 407 D CB -0.529 40.264 40.800 -0.013 0.000 0.925 407 D HN 0.360 nan 8.370 nan 0.000 0.524 408 G N 0.537 109.344 108.800 0.012 0.000 2.175 408 G HA2 -0.379 3.582 3.960 0.002 0.000 0.244 408 G HA3 -0.379 3.582 3.960 0.002 0.000 0.244 408 G C 1.289 176.216 174.900 0.045 0.000 0.982 408 G CA 0.265 45.372 45.100 0.012 0.000 0.641 408 G HN 0.393 nan 8.290 nan 0.000 0.527 409 R N -1.272 119.279 120.500 0.087 0.000 2.090 409 R HA 0.268 4.609 4.340 0.002 0.000 0.228 409 R C 0.623 177.057 176.300 0.223 0.000 1.110 409 R CA 1.031 57.207 56.100 0.126 0.000 0.973 409 R CB 0.111 30.486 30.300 0.126 0.000 0.869 409 R HN 0.374 nan 8.270 nan 0.000 0.440 410 F N 1.114 121.104 119.950 0.067 0.000 2.507 410 F HA 0.419 4.947 4.527 0.000 0.000 0.325 410 F C -0.914 174.947 175.800 0.101 0.000 1.116 410 F CA -1.053 56.999 58.000 0.087 0.000 0.930 410 F CB 1.405 40.473 39.000 0.113 0.000 1.146 410 F HN -0.390 nan 8.300 nan 0.000 0.447 411 K N 3.912 123.913 120.400 -0.665 0.000 2.422 411 K HA 0.925 5.247 4.320 0.002 0.000 0.251 411 K C -1.548 174.604 176.600 -0.747 0.000 0.933 411 K CA -0.789 55.227 56.287 -0.452 0.000 0.798 411 K CB 2.193 34.567 32.500 -0.210 0.000 1.238 411 K HN 0.714 nan 8.250 nan 0.000 0.428 412 A N 1.915 124.483 122.820 -0.419 0.000 2.605 412 A HA 0.628 4.950 4.320 0.002 0.000 0.294 412 A C -1.692 175.798 177.584 -0.156 0.000 1.062 412 A CA -0.752 51.103 52.037 -0.303 0.000 0.682 412 A CB 1.484 20.322 19.000 -0.269 0.000 1.278 412 A HN 0.697 nan 8.150 nan 0.000 0.410 413 R N 0.847 121.275 120.500 -0.121 0.000 2.540 413 R HA 0.696 5.037 4.340 0.002 0.000 0.287 413 R C -0.937 175.299 176.300 -0.107 0.000 0.980 413 R CA -0.537 55.487 56.100 -0.126 0.000 0.966 413 R CB 0.612 30.851 30.300 -0.102 0.000 1.106 413 R HN 0.618 nan 8.270 nan 0.000 0.480 414 L N 4.164 125.301 121.223 -0.143 0.000 2.468 414 L HA 0.414 4.755 4.340 0.002 0.000 0.254 414 L C -1.841 174.940 176.870 -0.147 0.000 1.171 414 L CA -1.700 53.053 54.840 -0.144 0.000 0.809 414 L CB 0.222 42.157 42.059 -0.206 0.000 1.155 414 L HN 0.668 nan 8.230 nan 0.000 0.473 415 P HA 0.163 nan 4.420 nan 0.000 0.267 415 P C -1.143 176.046 177.300 -0.184 0.000 1.200 415 P CA -0.215 62.775 63.100 -0.183 0.000 0.772 415 P CB 0.450 31.973 31.700 -0.295 0.000 0.855 416 A N 1.955 124.686 122.820 -0.149 0.000 2.286 416 A HA 0.601 4.922 4.320 0.002 0.000 0.286 416 A C 0.383 177.888 177.584 -0.132 0.000 1.097 416 A CA 0.061 52.017 52.037 -0.135 0.000 0.821 416 A CB 0.395 19.333 19.000 -0.103 0.000 1.076 416 A HN 0.517 nan 8.150 nan 0.000 0.490 417 T N -1.051 113.433 114.554 -0.118 0.000 2.773 417 T HA 0.405 4.756 4.350 0.002 0.000 0.278 417 T C -0.794 173.865 174.700 -0.068 0.000 1.011 417 T CA -0.007 62.038 62.100 -0.091 0.000 1.014 417 T CB 0.972 69.792 68.868 -0.080 0.000 1.293 417 T HN 0.729 nan 8.240 nan 0.000 0.554 418 D N 0.546 120.915 120.400 -0.052 0.000 2.801 418 D HA 0.453 5.094 4.640 0.002 0.000 0.232 418 D C 0.498 176.771 176.300 -0.045 0.000 1.128 418 D CA -0.110 53.862 54.000 -0.045 0.000 1.003 418 D CB -0.705 40.072 40.800 -0.038 0.000 1.110 418 D HN 0.923 nan 8.370 nan 0.000 0.477 419 G N 0.102 108.872 108.800 -0.051 0.000 2.369 419 G HA2 -0.031 3.931 3.960 0.002 0.000 0.295 419 G HA3 -0.031 3.931 3.960 0.002 0.000 0.295 419 G C -1.557 173.312 174.900 -0.052 0.000 1.298 419 G CA -1.099 43.968 45.100 -0.054 0.000 0.940 419 G HN 0.318 nan 8.290 nan 0.000 0.536 420 Q N -0.519 119.250 119.800 -0.051 0.000 2.304 420 Q HA 0.526 4.868 4.340 0.002 0.000 0.260 420 Q C -0.425 175.564 176.000 -0.018 0.000 0.965 420 Q CA -0.357 55.421 55.803 -0.043 0.000 0.898 420 Q CB 1.233 29.945 28.738 -0.042 0.000 1.196 420 Q HN 0.483 nan 8.270 nan 0.000 0.402 421 V N 5.510 125.404 119.914 -0.033 0.000 2.357 421 V HA 0.431 4.552 4.120 0.002 0.000 0.284 421 V C -0.262 175.823 176.094 -0.016 0.000 1.018 421 V CA -0.614 61.678 62.300 -0.013 0.000 0.841 421 V CB 1.268 33.021 31.823 -0.117 0.000 0.991 421 V HN 0.704 nan 8.190 nan 0.000 0.437 422 K N 3.237 123.667 120.400 0.051 0.000 2.395 422 K HA 0.685 5.006 4.320 0.002 0.000 0.245 422 K C -0.690 176.007 176.600 0.162 0.000 1.017 422 K CA -1.050 55.215 56.287 -0.036 0.000 0.852 422 K CB 1.944 34.303 32.500 -0.236 0.000 1.311 422 K HN 0.347 nan 8.250 nan 0.000 0.452 423 F N -0.066 119.965 119.950 0.136 0.000 2.985 423 F HA -0.139 4.389 4.527 0.002 0.000 0.303 423 F C -2.099 173.812 175.800 0.184 0.000 0.976 423 F CA -0.360 57.733 58.000 0.156 0.000 1.013 423 F CB -1.978 37.111 39.000 0.148 0.000 1.060 423 F HN 0.334 nan 8.300 nan 0.000 0.780 424 P HA 0.456 nan 4.420 nan 0.000 0.276 424 P C -0.450 177.049 177.300 0.331 0.000 1.230 424 P CA 0.174 63.453 63.100 0.298 0.000 0.776 424 P CB 1.635 33.438 31.700 0.172 0.000 0.888 425 A N 4.537 127.576 122.820 0.365 0.000 2.332 425 A HA 0.385 4.706 4.320 0.002 0.000 0.300 425 A C -0.950 176.964 177.584 0.551 0.000 1.153 425 A CA -0.664 51.644 52.037 0.452 0.000 0.764 425 A CB 0.688 19.952 19.000 0.440 0.000 1.174 425 A HN 0.510 nan 8.150 nan 0.000 0.467 426 W N 3.708 125.176 121.300 0.280 0.000 2.266 426 W HA 0.380 5.042 4.660 0.003 0.000 0.317 426 W C 0.666 177.084 176.519 -0.168 0.000 1.310 426 W CA 0.005 57.405 57.345 0.093 0.000 1.207 426 W CB 1.593 31.076 29.460 0.037 0.000 1.199 426 W HN 0.842 nan 8.180 nan 0.000 0.544 427 S N 6.928 122.490 115.700 -0.229 0.000 2.614 427 S HA 0.482 4.953 4.470 0.002 0.000 0.265 427 S C -2.175 172.177 174.600 -0.412 0.000 1.303 427 S CA -1.147 56.471 58.200 -0.969 0.000 1.000 427 S CB 1.499 63.731 63.200 -1.613 0.000 0.935 427 S HN 0.315 nan 8.310 nan 0.000 0.551 428 P HA 0.166 nan 4.420 nan 0.000 0.275 428 P C -0.622 176.498 177.300 -0.299 0.000 1.266 428 P CA -0.434 62.475 63.100 -0.318 0.000 0.793 428 P CB 0.042 31.642 31.700 -0.166 0.000 1.074 429 Y N -0.768 119.458 120.300 -0.123 0.000 2.683 429 Y HA 0.077 4.628 4.550 0.002 0.000 0.340 429 Y C 1.244 177.100 175.900 -0.074 0.000 1.245 429 Y CA 0.841 58.882 58.100 -0.099 0.000 1.485 429 Y CB -0.401 38.010 38.460 -0.082 0.000 1.328 429 Y HN 0.118 nan 8.280 nan 0.000 0.603 430 L N 0.000 121.301 121.223 0.130 0.000 2.949 430 L HA 0.000 4.341 4.340 0.002 0.000 0.249 430 L CA 0.000 54.895 54.840 0.091 0.000 0.813 430 L CB 0.000 42.106 42.059 0.079 0.000 0.961 430 L HN 0.000 nan 8.230 nan 0.000 0.502