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 1poy_1_4 DATA FIRST_RESID 26 DATA SEQUENCE NNTLYFYNWT EYVPPGLLEQ FTKETGIKVI YSTYESNETM YAKLKTYKDG DATA SEQUENCE AYDLVVPSTY YVDKMRKEGM IQKIDKSKLT NFSNLDPDML NKPFDPNNDY DATA SEQUENCE SIPYIWGATA IGVNGDAVDP KSVTSWADLW KPEYKGSLLL TDDAREVFQM DATA SEQUENCE ALRKLGYSGN TTDPKEIEAA YNELKKLMPN VAAFNSDNPA NPYMEGEVNL DATA SEQUENCE GMIWNGSAFV ARQAGTPIDV VWPKEGGIFW MDSLAIPANA KNKEGALKLI DATA SEQUENCE NFLLRPDVAK QVAETIGYPT PNLAARKLLS PEVANDKTLY PDAETIKNGE DATA SEQUENCE WQNDVGAASS IYEEYYQKLK AGR 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.507 175.510 -0.005 0.000 1.280 26 N CA 0.000 53.055 53.050 0.009 0.000 0.885 26 N CB 0.000 38.498 38.487 0.019 0.000 1.341 27 N N 0.184 118.885 118.700 0.002 0.000 3.251 27 N HA 0.069 4.812 4.740 0.005 0.000 0.227 27 N C 0.191 175.689 175.510 -0.020 0.000 1.084 27 N CA 0.941 53.983 53.050 -0.014 0.000 1.167 27 N CB -0.418 38.065 38.487 -0.007 0.000 1.548 27 N HN 0.326 nan 8.380 nan 0.000 0.592 28 T N -0.136 114.409 114.554 -0.015 0.000 2.882 28 T HA 0.653 5.006 4.350 0.005 0.000 0.287 28 T C -0.257 174.417 174.700 -0.043 0.000 0.992 28 T CA -0.723 61.324 62.100 -0.089 0.000 1.076 28 T CB 1.561 70.328 68.868 -0.169 0.000 0.961 28 T HN 0.289 nan 8.240 nan 0.000 0.490 29 L N 2.322 123.471 121.223 -0.124 0.000 2.408 29 L HA 0.648 4.991 4.340 0.005 0.000 0.268 29 L C -1.989 174.831 176.870 -0.084 0.000 0.986 29 L CA -0.944 53.910 54.840 0.023 0.000 0.820 29 L CB 1.731 43.835 42.059 0.075 0.000 1.303 29 L HN 0.756 nan 8.230 nan 0.000 0.411 30 Y N 4.935 125.330 120.300 0.157 0.000 2.328 30 Y HA 0.499 5.052 4.550 0.005 0.000 0.333 30 Y C -0.865 175.222 175.900 0.313 0.000 0.958 30 Y CA -0.452 57.773 58.100 0.207 0.000 1.167 30 Y CB 1.546 40.102 38.460 0.159 0.000 1.151 30 Y HN 0.432 nan 8.280 nan 0.000 0.470 31 F N 5.108 125.230 119.950 0.287 0.000 2.375 31 F HA 0.393 4.923 4.527 0.005 0.000 0.361 31 F C -1.430 174.537 175.800 0.278 0.000 1.117 31 F CA -1.959 56.215 58.000 0.289 0.000 1.037 31 F CB 0.240 39.429 39.000 0.315 0.000 1.192 31 F HN 0.343 nan 8.300 nan 0.000 0.452 32 Y N 6.766 127.169 120.300 0.171 0.000 2.323 32 Y HA 0.427 4.980 4.550 0.005 0.000 0.331 32 Y C -0.249 175.391 175.900 -0.433 0.000 1.092 32 Y CA -1.197 56.830 58.100 -0.121 0.000 1.150 32 Y CB 0.927 39.494 38.460 0.178 0.000 1.200 32 Y HN 0.771 nan 8.280 nan 0.000 0.472 33 N N 2.768 120.917 118.700 -0.918 0.000 3.020 33 N HA 0.191 4.934 4.740 0.005 0.000 0.248 33 N C -1.786 172.851 175.510 -1.456 0.000 1.480 33 N CA -0.684 51.739 53.050 -1.046 0.000 0.874 33 N CB 0.996 39.065 38.487 -0.697 0.000 1.433 33 N HN 0.433 nan 8.380 nan 0.000 0.530 34 W N 1.537 122.230 121.300 -1.013 0.000 2.190 34 W HA 0.133 4.796 4.660 0.005 0.000 0.330 34 W C 1.989 178.124 176.519 -0.640 0.000 1.299 34 W CA 0.050 56.863 57.345 -0.886 0.000 1.215 34 W CB 0.429 29.299 29.460 -0.984 0.000 1.147 34 W HN 0.641 nan 8.180 nan 0.000 0.563 35 T N -0.672 113.740 114.554 -0.236 0.000 2.152 35 T HA -0.397 3.956 4.350 0.005 0.000 0.194 35 T C 1.071 175.778 174.700 0.011 0.000 1.715 35 T CA 1.976 64.020 62.100 -0.095 0.000 1.135 35 T CB -0.817 68.056 68.868 0.008 0.000 0.856 35 T HN 0.652 nan 8.240 nan 0.000 0.393 36 E N 0.749 120.980 120.200 0.051 0.000 2.428 36 E HA -0.057 4.296 4.350 0.005 0.000 0.199 36 E C 1.152 177.956 176.600 0.339 0.000 1.172 36 E CA 0.116 56.633 56.400 0.196 0.000 0.941 36 E CB -0.360 29.505 29.700 0.275 0.000 1.001 36 E HN 0.655 nan 8.360 nan 0.000 0.501 37 Y N 1.216 121.571 120.300 0.091 0.000 2.262 37 Y HA 0.020 4.573 4.550 0.005 0.000 0.295 37 Y C 1.610 177.594 175.900 0.140 0.000 1.121 37 Y CA 0.089 58.233 58.100 0.073 0.000 1.144 37 Y CB -0.032 38.475 38.460 0.079 0.000 1.043 37 Y HN 0.069 nan 8.280 nan 0.000 0.528 38 V N 0.834 120.948 119.914 0.334 0.000 2.350 38 V HA 0.524 4.647 4.120 0.005 0.000 0.276 38 V C -2.784 173.391 176.094 0.136 0.000 1.028 38 V CA -2.312 60.115 62.300 0.211 0.000 0.860 38 V CB 0.967 32.855 31.823 0.109 0.000 0.990 38 V HN -0.091 nan 8.190 nan 0.000 0.453 39 P HA 0.451 nan 4.420 nan 0.000 0.278 39 P C -2.709 174.635 177.300 0.074 0.000 1.238 39 P CA -1.485 61.678 63.100 0.105 0.000 0.794 39 P CB -0.027 31.737 31.700 0.106 0.000 0.955 40 P HA 0.051 nan 4.420 nan 0.000 0.263 40 P C 1.033 178.367 177.300 0.056 0.000 1.175 40 P CA 1.397 64.528 63.100 0.052 0.000 0.761 40 P CB 0.098 31.833 31.700 0.058 0.000 0.794 41 G N 1.541 110.371 108.800 0.050 0.000 2.317 41 G HA2 -0.331 3.632 3.960 0.005 0.000 0.227 41 G HA3 -0.331 3.632 3.960 0.005 0.000 0.227 41 G C 0.803 175.758 174.900 0.091 0.000 1.042 41 G CA 0.281 45.419 45.100 0.063 0.000 0.623 41 G HN 0.551 nan 8.290 nan 0.000 0.509 42 L N 1.298 122.587 121.223 0.109 0.000 1.971 42 L HA 0.086 4.429 4.340 0.005 0.000 0.215 42 L C 2.843 179.841 176.870 0.212 0.000 1.072 42 L CA 2.871 57.824 54.840 0.188 0.000 0.758 42 L CB -0.486 41.687 42.059 0.189 0.000 0.889 42 L HN 0.450 nan 8.230 nan 0.000 0.433 43 L N -0.967 120.326 121.223 0.116 0.000 2.201 43 L HA -0.159 4.184 4.340 0.005 0.000 0.212 43 L C 2.406 179.326 176.870 0.083 0.000 1.105 43 L CA 1.027 55.924 54.840 0.095 0.000 0.775 43 L CB -0.726 41.351 42.059 0.029 0.000 0.913 43 L HN 0.417 nan 8.230 nan 0.000 0.440 44 E N -0.004 120.229 120.200 0.055 0.000 2.152 44 E HA -0.260 4.093 4.350 0.005 0.000 0.192 44 E C 2.056 178.660 176.600 0.007 0.000 0.983 44 E CA 0.751 57.166 56.400 0.025 0.000 0.818 44 E CB -0.033 29.682 29.700 0.025 0.000 0.758 44 E HN 0.528 nan 8.360 nan 0.000 0.467 45 Q N 0.370 120.202 119.800 0.053 0.000 2.123 45 Q HA -0.167 4.176 4.340 0.005 0.000 0.199 45 Q C 1.972 177.930 176.000 -0.069 0.000 0.966 45 Q CA 0.984 56.825 55.803 0.064 0.000 0.845 45 Q CB -0.082 28.774 28.738 0.198 0.000 0.907 45 Q HN 0.290 nan 8.270 nan 0.000 0.439 46 F N 0.806 120.508 119.950 -0.412 0.000 2.113 46 F HA -0.118 4.413 4.527 0.005 0.000 0.297 46 F C 1.998 177.549 175.800 -0.415 0.000 1.103 46 F CA 1.870 59.340 58.000 -0.883 0.000 1.248 46 F CB -0.630 37.670 39.000 -1.166 0.000 0.999 46 F HN -0.048 nan 8.300 nan 0.000 0.475 47 T N 0.473 114.810 114.554 -0.362 0.000 2.803 47 T HA -0.208 4.145 4.350 0.005 0.000 0.269 47 T C 1.790 176.293 174.700 -0.329 0.000 1.052 47 T CA 1.753 63.630 62.100 -0.372 0.000 1.136 47 T CB -0.225 68.565 68.868 -0.129 0.000 0.864 47 T HN 0.127 nan 8.240 nan 0.000 0.467 48 K N 1.093 121.352 120.400 -0.234 0.000 1.984 48 K HA -0.005 4.318 4.320 0.005 0.000 0.209 48 K C 2.395 178.876 176.600 -0.198 0.000 1.046 48 K CA 1.238 57.430 56.287 -0.160 0.000 0.934 48 K CB -0.200 32.252 32.500 -0.079 0.000 0.717 48 K HN 0.352 nan 8.250 nan 0.000 0.438 49 E N -0.738 119.328 120.200 -0.224 0.000 2.065 49 E HA -0.233 4.120 4.350 0.005 0.000 0.201 49 E C 1.903 178.342 176.600 -0.269 0.000 1.016 49 E CA 2.086 58.372 56.400 -0.190 0.000 0.818 49 E CB -0.109 29.514 29.700 -0.128 0.000 0.749 49 E HN 0.560 nan 8.360 nan 0.000 0.453 50 T N -4.207 110.045 114.554 -0.503 0.000 3.044 50 T HA 0.212 4.565 4.350 0.005 0.000 0.255 50 T C 1.610 176.107 174.700 -0.339 0.000 1.073 50 T CA 0.821 62.637 62.100 -0.474 0.000 1.125 50 T CB 0.689 69.082 68.868 -0.792 0.000 0.908 50 T HN 0.336 nan 8.240 nan 0.000 0.480 51 G N 1.542 110.139 108.800 -0.338 0.000 2.199 51 G HA2 -0.188 3.775 3.960 0.005 0.000 0.254 51 G HA3 -0.188 3.775 3.960 0.005 0.000 0.254 51 G C 0.079 174.860 174.900 -0.197 0.000 0.982 51 G CA 0.083 45.056 45.100 -0.211 0.000 0.632 51 G HN 0.678 nan 8.290 nan 0.000 0.529 52 I N 1.421 121.822 120.570 -0.282 0.000 2.337 52 I HA 0.321 4.494 4.170 0.005 0.000 0.291 52 I C 0.744 176.806 176.117 -0.092 0.000 1.046 52 I CA -0.657 60.549 61.300 -0.156 0.000 1.324 52 I CB 1.157 39.107 38.000 -0.082 0.000 1.409 52 I HN 0.064 nan 8.210 nan 0.000 0.494 53 K N 6.026 126.394 120.400 -0.053 0.000 2.219 53 K HA 0.410 4.733 4.320 0.005 0.000 0.258 53 K C -0.850 175.742 176.600 -0.014 0.000 1.008 53 K CA -0.281 55.983 56.287 -0.037 0.000 0.928 53 K CB 1.273 33.739 32.500 -0.058 0.000 0.983 53 K HN 0.381 nan 8.250 nan 0.000 0.484 54 V N 5.730 125.643 119.914 -0.002 0.000 2.509 54 V HA 0.391 4.514 4.120 0.005 0.000 0.289 54 V C -1.363 174.736 176.094 0.009 0.000 1.026 54 V CA -0.855 61.447 62.300 0.004 0.000 0.872 54 V CB 1.018 32.910 31.823 0.115 0.000 1.017 54 V HN 0.629 nan 8.190 nan 0.000 0.436 55 I N 7.004 127.488 120.570 -0.144 0.000 2.416 55 I HA 0.315 4.488 4.170 0.005 0.000 0.288 55 I C -0.184 176.055 176.117 0.204 0.000 1.051 55 I CA -0.048 61.235 61.300 -0.029 0.000 1.375 55 I CB 0.513 38.406 38.000 -0.178 0.000 1.407 55 I HN 0.689 nan 8.210 nan 0.000 0.516 56 Y N 5.341 125.687 120.300 0.077 0.000 2.361 56 Y HA 0.540 5.093 4.550 0.005 0.000 0.332 56 Y C 0.291 176.236 175.900 0.074 0.000 1.101 56 Y CA -0.642 57.515 58.100 0.094 0.000 1.137 56 Y CB 1.651 40.157 38.460 0.076 0.000 1.207 56 Y HN 0.638 nan 8.280 nan 0.000 0.463 57 S N 3.285 118.690 115.700 -0.490 0.000 2.537 57 S HA 0.776 5.249 4.470 0.005 0.000 0.270 57 S C -0.932 173.369 174.600 -0.498 0.000 1.142 57 S CA -0.148 57.848 58.200 -0.340 0.000 0.870 57 S CB 1.028 64.146 63.200 -0.137 0.000 1.112 57 S HN 0.898 nan 8.310 nan 0.000 0.466 58 T N 0.650 114.999 114.554 -0.341 0.000 2.883 58 T HA 0.906 5.259 4.350 0.005 0.000 0.284 58 T C -1.061 173.456 174.700 -0.305 0.000 1.041 58 T CA -0.632 61.173 62.100 -0.492 0.000 1.007 58 T CB 1.136 69.746 68.868 -0.430 0.000 1.220 58 T HN 1.220 nan 8.240 nan 0.000 0.552 59 Y N -2.123 117.884 120.300 -0.488 0.000 2.670 59 Y HA 0.724 5.277 4.550 0.005 0.000 0.334 59 Y C -0.367 175.219 175.900 -0.524 0.000 1.185 59 Y CA -1.356 56.412 58.100 -0.553 0.000 1.053 59 Y CB 1.011 38.909 38.460 -0.936 0.000 1.298 59 Y HN 0.691 nan 8.280 nan 0.000 0.459 60 E N 0.398 120.508 120.200 -0.150 0.000 2.758 60 E HA 0.384 4.737 4.350 0.005 0.000 0.215 60 E C -0.687 175.859 176.600 -0.090 0.000 0.985 60 E CA -0.152 56.228 56.400 -0.032 0.000 1.102 60 E CB 1.212 30.960 29.700 0.080 0.000 1.042 60 E HN 0.512 nan 8.360 nan 0.000 0.480 61 S N -0.535 114.833 115.700 -0.553 0.000 2.567 61 S HA 0.222 4.695 4.470 0.005 0.000 0.270 61 S C -0.249 173.810 174.600 -0.901 0.000 1.152 61 S CA -0.691 57.210 58.200 -0.498 0.000 0.835 61 S CB 1.040 64.119 63.200 -0.201 0.000 1.115 61 S HN 0.047 nan 8.310 nan 0.000 0.459 62 N N 1.351 119.712 118.700 -0.565 0.000 2.207 62 N HA -0.058 4.685 4.740 0.005 0.000 0.182 62 N C 1.027 176.130 175.510 -0.678 0.000 1.020 62 N CA 1.335 53.914 53.050 -0.785 0.000 0.858 62 N CB -0.225 37.621 38.487 -1.068 0.000 0.991 62 N HN 0.626 nan 8.380 nan 0.000 0.427 63 E N 0.472 120.424 120.200 -0.413 0.000 2.049 63 E HA -0.128 4.225 4.350 0.005 0.000 0.198 63 E C 2.019 178.537 176.600 -0.138 0.000 1.007 63 E CA 1.683 57.995 56.400 -0.148 0.000 0.809 63 E CB -0.522 29.152 29.700 -0.045 0.000 0.749 63 E HN 0.315 nan 8.360 nan 0.000 0.450 64 T N 1.282 115.687 114.554 -0.248 0.000 2.674 64 T HA -0.190 4.163 4.350 0.005 0.000 0.265 64 T C 1.747 176.270 174.700 -0.294 0.000 1.039 64 T CA 1.480 63.444 62.100 -0.227 0.000 1.150 64 T CB -0.238 68.486 68.868 -0.241 0.000 0.864 64 T HN 0.142 nan 8.240 nan 0.000 0.427 65 M N 0.480 119.680 119.600 -0.666 0.000 2.065 65 M HA -0.155 4.328 4.480 0.005 0.000 0.259 65 M C 2.230 178.369 176.300 -0.269 0.000 1.069 65 M CA 1.865 56.691 55.300 -0.789 0.000 1.110 65 M CB -0.797 30.682 32.600 -1.867 0.000 1.328 65 M HN 0.349 nan 8.290 nan 0.000 0.405 66 Y N 1.150 121.257 120.300 -0.322 0.000 2.207 66 Y HA -0.199 4.355 4.550 0.005 0.000 0.287 66 Y C 2.290 178.164 175.900 -0.044 0.000 1.156 66 Y CA 2.368 60.407 58.100 -0.103 0.000 1.182 66 Y CB -0.553 37.926 38.460 0.033 0.000 0.979 66 Y HN 0.387 nan 8.280 nan 0.000 0.521 67 A N 0.140 122.951 122.820 -0.015 0.000 1.855 67 A HA -0.207 4.117 4.320 0.005 0.000 0.215 67 A C 2.188 179.720 177.584 -0.087 0.000 1.191 67 A CA 1.934 53.943 52.037 -0.046 0.000 0.613 67 A CB -0.753 18.257 19.000 0.016 0.000 0.829 67 A HN 0.413 nan 8.150 nan 0.000 0.442 68 K N -0.884 119.494 120.400 -0.037 0.000 2.152 68 K HA -0.084 4.239 4.320 0.005 0.000 0.206 68 K C 1.563 178.123 176.600 -0.067 0.000 1.048 68 K CA 1.023 57.312 56.287 0.002 0.000 0.933 68 K CB -0.372 32.171 32.500 0.073 0.000 0.721 68 K HN 0.290 nan 8.250 nan 0.000 0.447 69 L N 0.839 121.987 121.223 -0.124 0.000 2.353 69 L HA -0.089 4.254 4.340 0.005 0.000 0.220 69 L C 1.338 178.064 176.870 -0.240 0.000 1.133 69 L CA 1.666 56.388 54.840 -0.198 0.000 0.798 69 L CB -0.082 41.861 42.059 -0.193 0.000 0.922 69 L HN 0.101 nan 8.230 nan 0.000 0.445 70 K N -2.339 117.921 120.400 -0.233 0.000 2.354 70 K HA 0.114 4.437 4.320 0.005 0.000 0.194 70 K C 1.509 178.038 176.600 -0.119 0.000 1.038 70 K CA 0.948 57.117 56.287 -0.196 0.000 1.052 70 K CB 0.547 32.912 32.500 -0.224 0.000 0.861 70 K HN 0.460 nan 8.250 nan 0.000 0.535 71 T N -3.077 111.427 114.554 -0.083 0.000 3.280 71 T HA 0.102 4.455 4.350 0.005 0.000 0.256 71 T C 0.231 174.914 174.700 -0.029 0.000 0.995 71 T CA -0.257 61.818 62.100 -0.043 0.000 1.144 71 T CB -0.291 68.580 68.868 0.005 0.000 1.140 71 T HN -0.105 nan 8.240 nan 0.000 0.423 72 Y N 2.245 122.492 120.300 -0.087 0.000 2.334 72 Y HA 0.551 5.104 4.550 0.005 0.000 0.328 72 Y C 1.572 177.453 175.900 -0.032 0.000 1.130 72 Y CA -0.987 57.076 58.100 -0.061 0.000 1.163 72 Y CB 2.055 40.476 38.460 -0.065 0.000 1.207 72 Y HN 0.232 nan 8.280 nan 0.000 0.471 73 K N 0.944 121.520 120.400 0.292 0.000 2.076 73 K HA -0.096 4.227 4.320 0.005 0.000 0.204 73 K C 0.379 177.148 176.600 0.281 0.000 1.051 73 K CA 2.059 58.593 56.287 0.411 0.000 0.949 73 K CB 0.024 32.597 32.500 0.121 0.000 0.726 73 K HN 0.718 nan 8.250 nan 0.000 0.443 74 D N 0.521 121.140 120.400 0.365 0.000 2.371 74 D HA 0.017 4.660 4.640 0.005 0.000 0.234 74 D C 1.300 177.525 176.300 -0.125 0.000 1.049 74 D CA 0.672 54.721 54.000 0.080 0.000 0.907 74 D CB 0.319 41.153 40.800 0.058 0.000 0.891 74 D HN 0.475 nan 8.370 nan 0.000 0.531 75 G N 0.583 109.308 108.800 -0.126 0.000 2.605 75 G HA2 0.294 4.257 3.960 0.005 0.000 0.215 75 G HA3 0.294 4.257 3.960 0.005 0.000 0.215 75 G C 0.275 174.695 174.900 -0.800 0.000 1.279 75 G CA 0.573 45.396 45.100 -0.461 0.000 0.831 75 G HN 0.448 nan 8.290 nan 0.000 0.560 76 A N -3.183 119.344 122.820 -0.487 0.000 2.588 76 A HA 0.513 4.836 4.320 0.005 0.000 0.305 76 A C -0.640 176.948 177.584 0.007 0.000 0.991 76 A CA -0.415 51.498 52.037 -0.207 0.000 0.784 76 A CB -0.371 18.419 19.000 -0.350 0.000 1.189 76 A HN 0.251 nan 8.150 nan 0.000 0.390 77 Y N 0.418 120.721 120.300 0.006 0.000 2.594 77 Y HA 0.125 4.678 4.550 0.005 0.000 0.283 77 Y C 1.866 177.838 175.900 0.119 0.000 1.140 77 Y CA 1.406 59.529 58.100 0.039 0.000 1.261 77 Y CB 0.365 38.800 38.460 -0.042 0.000 1.358 77 Y HN 0.743 nan 8.280 nan 0.000 0.513 78 D N -0.046 120.561 120.400 0.346 0.000 2.103 78 D HA -0.018 4.625 4.640 0.005 0.000 0.199 78 D C -0.064 176.353 176.300 0.194 0.000 0.978 78 D CA 1.184 55.333 54.000 0.247 0.000 0.829 78 D CB 0.283 41.221 40.800 0.230 0.000 0.981 78 D HN 0.032 nan 8.370 nan 0.000 0.464 79 L N 0.806 122.182 121.223 0.254 0.000 2.385 79 L HA 0.360 4.703 4.340 0.005 0.000 0.273 79 L C -0.899 176.244 176.870 0.455 0.000 0.990 79 L CA -0.694 54.289 54.840 0.238 0.000 0.821 79 L CB 2.298 44.333 42.059 -0.041 0.000 1.279 79 L HN -0.319 nan 8.230 nan 0.000 0.412 80 V N 4.271 124.407 119.914 0.371 0.000 3.040 80 V HA 0.577 4.700 4.120 0.005 0.000 0.312 80 V C -0.852 175.465 176.094 0.370 0.000 1.115 80 V CA -0.747 61.793 62.300 0.400 0.000 0.998 80 V CB 2.492 34.494 31.823 0.297 0.000 1.042 80 V HN 0.342 nan 8.190 nan 0.000 0.433 81 V N 4.445 124.618 119.914 0.432 0.000 2.313 81 V HA 0.309 4.432 4.120 0.005 0.000 0.262 81 V C -2.405 174.018 176.094 0.548 0.000 1.011 81 V CA -1.316 61.269 62.300 0.475 0.000 0.858 81 V CB 1.189 33.355 31.823 0.572 0.000 1.104 81 V HN 0.709 nan 8.190 nan 0.000 0.456 82 P HA 0.259 nan 4.420 nan 0.000 0.279 82 P C 0.220 177.619 177.300 0.164 0.000 1.239 82 P CA 0.135 63.378 63.100 0.239 0.000 0.789 82 P CB 1.403 33.206 31.700 0.170 0.000 0.933 83 S N 1.343 117.056 115.700 0.022 0.000 2.572 83 S HA 0.002 4.475 4.470 0.005 0.000 0.267 83 S C 1.876 176.311 174.600 -0.275 0.000 1.361 83 S CA 0.121 58.188 58.200 -0.222 0.000 1.009 83 S CB -0.176 62.619 63.200 -0.674 0.000 0.888 83 S HN 0.505 nan 8.310 nan 0.000 0.553 84 T N 1.240 115.655 114.554 -0.233 0.000 2.624 84 T HA -0.210 4.143 4.350 0.005 0.000 0.268 84 T C 1.501 175.900 174.700 -0.502 0.000 1.041 84 T CA 2.296 64.117 62.100 -0.466 0.000 1.159 84 T CB -0.661 68.107 68.868 -0.167 0.000 0.863 84 T HN 0.790 nan 8.240 nan 0.000 0.434 85 Y N -1.513 118.730 120.300 -0.094 0.000 2.680 85 Y HA 0.148 4.701 4.550 0.006 0.000 0.303 85 Y C 1.437 177.321 175.900 -0.026 0.000 1.166 85 Y CA -0.052 58.026 58.100 -0.035 0.000 1.344 85 Y CB -0.768 37.731 38.460 0.066 0.000 1.002 85 Y HN 0.257 nan 8.280 nan 0.000 0.537 86 Y N -1.260 118.897 120.300 -0.240 0.000 2.481 86 Y HA 0.222 4.775 4.550 0.005 0.000 0.247 86 Y C 1.959 177.799 175.900 -0.100 0.000 1.151 86 Y CA -0.451 57.559 58.100 -0.150 0.000 1.238 86 Y CB 0.433 38.778 38.460 -0.193 0.000 1.179 86 Y HN 0.076 nan 8.280 nan 0.000 0.524 87 V N -0.188 119.696 119.914 -0.051 0.000 2.307 87 V HA -0.263 3.860 4.120 0.005 0.000 0.245 87 V C 1.947 178.050 176.094 0.016 0.000 1.045 87 V CA 2.416 64.722 62.300 0.011 0.000 1.024 87 V CB -0.274 31.553 31.823 0.008 0.000 0.651 87 V HN 0.282 nan 8.190 nan 0.000 0.449 88 D N -0.205 120.199 120.400 0.006 0.000 2.117 88 D HA -0.172 4.471 4.640 0.005 0.000 0.198 88 D C 2.224 178.485 176.300 -0.065 0.000 0.982 88 D CA 1.101 55.094 54.000 -0.011 0.000 0.828 88 D CB -0.163 40.659 40.800 0.036 0.000 0.967 88 D HN 0.157 nan 8.370 nan 0.000 0.464 89 K N 0.548 120.877 120.400 -0.117 0.000 1.987 89 K HA -0.182 4.141 4.320 0.005 0.000 0.216 89 K C 2.087 178.654 176.600 -0.056 0.000 1.051 89 K CA 1.875 58.062 56.287 -0.167 0.000 0.942 89 K CB -0.471 31.777 32.500 -0.419 0.000 0.722 89 K HN 0.346 nan 8.250 nan 0.000 0.444 90 M N -0.365 119.247 119.600 0.020 0.000 2.630 90 M HA -0.018 4.465 4.480 0.005 0.000 0.254 90 M C 2.082 178.421 176.300 0.064 0.000 1.092 90 M CA 1.100 56.496 55.300 0.161 0.000 1.087 90 M CB -0.307 32.476 32.600 0.306 0.000 1.453 90 M HN 0.051 nan 8.290 nan 0.000 0.509 91 R N 2.650 123.133 120.500 -0.029 0.000 2.056 91 R HA -0.083 4.260 4.340 0.005 0.000 0.227 91 R C 2.245 178.476 176.300 -0.115 0.000 1.149 91 R CA 1.807 57.812 56.100 -0.158 0.000 0.937 91 R CB -0.173 29.912 30.300 -0.359 0.000 0.835 91 R HN 0.554 nan 8.270 nan 0.000 0.430 92 K N -0.022 120.324 120.400 -0.090 0.000 2.515 92 K HA -0.131 4.192 4.320 0.005 0.000 0.196 92 K C 1.169 177.762 176.600 -0.011 0.000 1.038 92 K CA 1.570 57.827 56.287 -0.051 0.000 0.967 92 K CB 0.182 32.655 32.500 -0.045 0.000 0.780 92 K HN 0.185 nan 8.250 nan 0.000 0.483 93 E N 0.464 120.671 120.200 0.012 0.000 2.474 93 E HA 0.084 4.437 4.350 0.005 0.000 0.195 93 E C 0.643 177.264 176.600 0.035 0.000 1.039 93 E CA 0.598 57.023 56.400 0.043 0.000 0.881 93 E CB 0.288 30.053 29.700 0.107 0.000 0.970 93 E HN 0.491 nan 8.360 nan 0.000 0.486 94 G N 1.052 109.869 108.800 0.029 0.000 2.160 94 G HA2 -0.335 3.628 3.960 0.005 0.000 0.251 94 G HA3 -0.335 3.628 3.960 0.005 0.000 0.251 94 G C 0.730 175.660 174.900 0.049 0.000 1.008 94 G CA 0.766 45.891 45.100 0.040 0.000 0.724 94 G HN 0.322 nan 8.290 nan 0.000 0.514 95 M N -0.433 119.201 119.600 0.057 0.000 2.447 95 M HA 0.299 4.782 4.480 0.005 0.000 0.264 95 M C 1.273 177.623 176.300 0.084 0.000 1.095 95 M CA 1.160 56.489 55.300 0.050 0.000 1.125 95 M CB 0.162 32.791 32.600 0.048 0.000 1.389 95 M HN 0.539 nan 8.290 nan 0.000 0.459 96 I N -0.837 119.814 120.570 0.134 0.000 2.466 96 I HA 0.388 4.561 4.170 0.005 0.000 0.289 96 I C -0.455 175.833 176.117 0.286 0.000 1.026 96 I CA -1.174 60.242 61.300 0.194 0.000 1.078 96 I CB 1.421 39.562 38.000 0.236 0.000 1.249 96 I HN 0.122 nan 8.210 nan 0.000 0.429 97 Q N 4.125 124.049 119.800 0.206 0.000 2.318 97 Q HA 0.436 4.779 4.340 0.005 0.000 0.222 97 Q C -0.757 175.263 176.000 0.032 0.000 1.003 97 Q CA -0.928 54.975 55.803 0.167 0.000 0.936 97 Q CB 0.793 29.577 28.738 0.077 0.000 1.204 97 Q HN 0.511 nan 8.270 nan 0.000 0.524 98 K N 0.623 120.906 120.400 -0.195 0.000 2.414 98 K HA 0.190 4.513 4.320 0.005 0.000 0.272 98 K C -0.541 175.868 176.600 -0.317 0.000 0.993 98 K CA 0.341 56.281 56.287 -0.578 0.000 0.964 98 K CB 0.348 32.625 32.500 -0.372 0.000 0.925 98 K HN 0.421 nan 8.250 nan 0.000 0.487 99 I N 1.633 121.997 120.570 -0.345 0.000 2.362 99 I HA 0.066 4.239 4.170 0.005 0.000 0.289 99 I C -0.365 175.636 176.117 -0.194 0.000 0.994 99 I CA -0.768 60.414 61.300 -0.197 0.000 1.158 99 I CB 1.646 39.562 38.000 -0.141 0.000 1.315 99 I HN 0.556 nan 8.210 nan 0.000 0.451 100 D N 7.097 127.413 120.400 -0.140 0.000 2.429 100 D HA 0.011 4.654 4.640 0.005 0.000 0.253 100 D C 1.300 177.507 176.300 -0.156 0.000 1.294 100 D CA 0.122 54.046 54.000 -0.126 0.000 1.063 100 D CB 0.622 41.375 40.800 -0.077 0.000 1.096 100 D HN 0.293 nan 8.370 nan 0.000 0.516 101 K N 1.220 121.482 120.400 -0.231 0.000 2.089 101 K HA -0.212 4.111 4.320 0.005 0.000 0.210 101 K C 2.034 178.520 176.600 -0.190 0.000 1.048 101 K CA 1.358 57.442 56.287 -0.339 0.000 0.926 101 K CB -0.754 31.497 32.500 -0.415 0.000 0.714 101 K HN 0.472 nan 8.250 nan 0.000 0.448 102 S N 2.136 117.765 115.700 -0.117 0.000 2.369 102 S HA -0.191 4.282 4.470 0.005 0.000 0.225 102 S C 1.805 176.386 174.600 -0.032 0.000 1.043 102 S CA 1.184 59.350 58.200 -0.057 0.000 1.074 102 S CB -0.384 62.791 63.200 -0.043 0.000 0.962 102 S HN 0.192 nan 8.310 nan 0.000 0.433 103 K N 0.770 121.149 120.400 -0.034 0.000 2.228 103 K HA 0.001 4.324 4.320 0.005 0.000 0.205 103 K C 0.331 176.941 176.600 0.016 0.000 1.045 103 K CA 0.597 56.880 56.287 -0.006 0.000 0.931 103 K CB -0.617 31.879 32.500 -0.008 0.000 0.727 103 K HN 0.348 nan 8.250 nan 0.000 0.458 104 L N 2.492 123.717 121.223 0.002 0.000 2.598 104 L HA 0.074 4.417 4.340 0.005 0.000 0.241 104 L C 1.581 178.513 176.870 0.103 0.000 1.244 104 L CA 0.395 55.271 54.840 0.059 0.000 1.198 104 L CB -0.769 41.331 42.059 0.068 0.000 1.448 104 L HN 0.149 nan 8.230 nan 0.000 0.406 105 T N -3.246 111.359 114.554 0.084 0.000 2.918 105 T HA -0.181 4.172 4.350 0.005 0.000 0.271 105 T C 1.330 176.096 174.700 0.109 0.000 1.104 105 T CA 1.213 63.365 62.100 0.087 0.000 1.114 105 T CB -0.071 68.835 68.868 0.063 0.000 0.855 105 T HN 0.330 nan 8.240 nan 0.000 0.518 106 N N -0.138 118.636 118.700 0.123 0.000 2.398 106 N HA 0.168 4.911 4.740 0.005 0.000 0.188 106 N C 0.946 176.530 175.510 0.125 0.000 1.122 106 N CA -0.076 53.033 53.050 0.099 0.000 0.866 106 N CB -0.340 38.191 38.487 0.073 0.000 0.970 106 N HN 0.384 nan 8.380 nan 0.000 0.462 107 F N 2.831 122.791 119.950 0.017 0.000 2.063 107 F HA -0.286 4.243 4.527 0.005 0.000 0.298 107 F C 2.261 178.066 175.800 0.009 0.000 1.109 107 F CA 1.528 59.538 58.000 0.016 0.000 1.212 107 F CB -0.544 38.464 39.000 0.013 0.000 0.973 107 F HN 0.025 nan 8.300 nan 0.000 0.480 108 S N 0.185 115.921 115.700 0.059 0.000 2.444 108 S HA -0.292 4.181 4.470 0.005 0.000 0.244 108 S C 1.705 176.248 174.600 -0.096 0.000 1.025 108 S CA 1.326 59.510 58.200 -0.028 0.000 0.995 108 S CB -0.859 62.358 63.200 0.028 0.000 0.781 108 S HN 0.512 nan 8.310 nan 0.000 0.496 109 N N 0.915 119.559 118.700 -0.094 0.000 2.289 109 N HA 0.023 4.766 4.740 0.005 0.000 0.184 109 N C 0.276 175.710 175.510 -0.127 0.000 1.016 109 N CA 0.627 53.624 53.050 -0.088 0.000 0.872 109 N CB -0.450 38.006 38.487 -0.052 0.000 0.973 109 N HN 0.309 nan 8.380 nan 0.000 0.433 110 L N 1.775 122.865 121.223 -0.221 0.000 2.453 110 L HA 0.085 4.428 4.340 0.005 0.000 0.261 110 L C 0.694 177.452 176.870 -0.187 0.000 1.179 110 L CA -0.362 54.348 54.840 -0.217 0.000 0.813 110 L CB 0.205 42.065 42.059 -0.331 0.000 1.110 110 L HN 0.173 nan 8.230 nan 0.000 0.466 111 D N 2.692 122.999 120.400 -0.155 0.000 2.210 111 D HA 0.168 4.811 4.640 0.005 0.000 0.249 111 D C -2.002 174.204 176.300 -0.157 0.000 1.078 111 D CA -1.717 52.199 54.000 -0.140 0.000 0.875 111 D CB 1.753 42.480 40.800 -0.122 0.000 1.175 111 D HN 0.262 nan 8.370 nan 0.000 0.440 112 P HA -0.212 nan 4.420 nan 0.000 0.217 112 P C 0.352 177.566 177.300 -0.142 0.000 1.151 112 P CA 1.159 64.186 63.100 -0.122 0.000 0.849 112 P CB 0.232 31.876 31.700 -0.093 0.000 0.787 113 D N -1.242 119.065 120.400 -0.155 0.000 2.351 113 D HA -0.095 4.548 4.640 0.005 0.000 0.216 113 D C 1.553 177.704 176.300 -0.249 0.000 0.968 113 D CA 0.987 54.875 54.000 -0.188 0.000 0.899 113 D CB -0.525 40.166 40.800 -0.182 0.000 0.907 113 D HN 0.179 nan 8.370 nan 0.000 0.514 114 M N -0.694 118.765 119.600 -0.235 0.000 2.333 114 M HA 0.275 4.758 4.480 0.005 0.000 0.257 114 M C -0.020 176.173 176.300 -0.178 0.000 1.078 114 M CA 0.305 55.454 55.300 -0.251 0.000 1.005 114 M CB 0.737 33.190 32.600 -0.244 0.000 1.444 114 M HN -0.147 nan 8.290 nan 0.000 0.496 115 L N -0.053 121.070 121.223 -0.167 0.000 3.255 115 L HA 0.342 4.685 4.340 0.005 0.000 0.293 115 L C 0.219 177.002 176.870 -0.146 0.000 1.302 115 L CA -0.235 54.527 54.840 -0.131 0.000 0.977 115 L CB -0.359 41.648 42.059 -0.086 0.000 1.390 115 L HN 0.240 nan 8.230 nan 0.000 0.588 116 N N -1.839 116.749 118.700 -0.186 0.000 2.227 116 N HA 0.021 4.764 4.740 0.005 0.000 0.196 116 N C 0.127 175.508 175.510 -0.215 0.000 1.142 116 N CA -0.432 52.518 53.050 -0.167 0.000 0.887 116 N CB 0.230 38.632 38.487 -0.141 0.000 1.022 116 N HN -0.098 nan 8.380 nan 0.000 0.500 117 K N 2.202 122.412 120.400 -0.316 0.000 2.466 117 K HA 0.020 4.343 4.320 0.005 0.000 0.278 117 K C -1.718 174.590 176.600 -0.487 0.000 1.048 117 K CA -1.052 54.977 56.287 -0.430 0.000 1.088 117 K CB 0.079 32.198 32.500 -0.635 0.000 0.884 117 K HN 0.179 nan 8.250 nan 0.000 0.478 118 P HA -0.081 nan 4.420 nan 0.000 0.239 118 P C 0.607 177.866 177.300 -0.068 0.000 1.184 118 P CA 0.540 63.560 63.100 -0.133 0.000 0.760 118 P CB -0.247 31.432 31.700 -0.035 0.000 0.884 119 F N -1.619 118.347 119.950 0.027 0.000 2.710 119 F HA 0.363 4.893 4.527 0.005 0.000 0.298 119 F C 0.117 175.940 175.800 0.038 0.000 1.137 119 F CA -0.254 57.765 58.000 0.031 0.000 1.444 119 F CB -0.406 38.626 39.000 0.052 0.000 1.111 119 F HN -0.212 nan 8.300 nan 0.000 0.580 120 D N -0.087 120.189 120.400 -0.208 0.000 2.881 120 D HA 0.193 4.837 4.640 0.005 0.000 0.238 120 D C -2.317 173.879 176.300 -0.173 0.000 1.368 120 D CA -1.524 52.455 54.000 -0.036 0.000 0.871 120 D CB 0.860 41.741 40.800 0.135 0.000 1.516 120 D HN -0.189 nan 8.370 nan 0.000 0.544 121 P HA -0.141 nan 4.420 nan 0.000 0.215 121 P C 0.571 177.837 177.300 -0.057 0.000 1.163 121 P CA 1.474 64.516 63.100 -0.096 0.000 0.894 121 P CB 0.175 31.849 31.700 -0.043 0.000 0.791 122 N N -2.492 116.205 118.700 -0.004 0.000 2.251 122 N HA 0.058 4.801 4.740 0.005 0.000 0.217 122 N C -0.081 175.453 175.510 0.039 0.000 1.124 122 N CA -0.293 52.766 53.050 0.015 0.000 0.843 122 N CB -1.196 37.298 38.487 0.013 0.000 1.024 122 N HN -0.024 nan 8.380 nan 0.000 0.501 123 N N 0.066 118.801 118.700 0.057 0.000 2.725 123 N HA -0.171 4.572 4.740 0.005 0.000 0.249 123 N C -0.749 174.799 175.510 0.063 0.000 1.103 123 N CA 0.602 53.722 53.050 0.118 0.000 0.707 123 N CB -0.729 37.902 38.487 0.241 0.000 1.043 123 N HN 0.459 nan 8.380 nan 0.000 0.553 124 D N -1.120 119.311 120.400 0.052 0.000 2.336 124 D HA -0.002 4.641 4.640 0.005 0.000 0.229 124 D C 0.549 176.627 176.300 -0.369 0.000 1.061 124 D CA 0.790 54.698 54.000 -0.154 0.000 0.875 124 D CB 0.177 40.864 40.800 -0.187 0.000 0.904 124 D HN 0.549 nan 8.370 nan 0.000 0.525 125 Y N -1.174 119.172 120.300 0.077 0.000 2.563 125 Y HA 0.061 4.614 4.550 0.005 0.000 0.273 125 Y C 0.472 176.465 175.900 0.155 0.000 1.034 125 Y CA -0.412 57.752 58.100 0.107 0.000 1.217 125 Y CB 0.586 39.119 38.460 0.121 0.000 1.380 125 Y HN -0.168 nan 8.280 nan 0.000 0.568 126 S N 0.794 116.695 115.700 0.335 0.000 2.536 126 S HA 0.735 5.208 4.470 0.005 0.000 0.287 126 S C -1.177 173.616 174.600 0.321 0.000 1.101 126 S CA -0.636 57.766 58.200 0.336 0.000 0.950 126 S CB 2.146 65.617 63.200 0.451 0.000 1.056 126 S HN 0.031 nan 8.310 nan 0.000 0.481 127 I N 2.077 122.828 120.570 0.302 0.000 2.411 127 I HA 0.418 4.591 4.170 0.005 0.000 0.284 127 I C -2.752 173.543 176.117 0.297 0.000 1.012 127 I CA -2.536 58.970 61.300 0.342 0.000 1.119 127 I CB 0.923 39.115 38.000 0.321 0.000 1.261 127 I HN 0.392 nan 8.210 nan 0.000 0.448 128 P HA -0.096 nan 4.420 nan 0.000 0.259 128 P C -0.358 177.111 177.300 0.283 0.000 1.163 128 P CA 0.732 63.973 63.100 0.235 0.000 0.760 128 P CB 0.625 32.397 31.700 0.119 0.000 0.762 129 Y N 5.200 125.589 120.300 0.148 0.000 2.740 129 Y HA 0.454 5.007 4.550 0.005 0.000 0.257 129 Y C 0.214 176.137 175.900 0.039 0.000 1.064 129 Y CA 0.620 58.782 58.100 0.103 0.000 1.351 129 Y CB 0.562 39.107 38.460 0.141 0.000 1.439 129 Y HN 0.159 nan 8.280 nan 0.000 0.488 130 I N 2.561 123.040 120.570 -0.150 0.000 2.611 130 I HA 0.179 4.352 4.170 0.005 0.000 0.287 130 I C -1.134 175.014 176.117 0.052 0.000 1.184 130 I CA -0.825 60.274 61.300 -0.335 0.000 1.054 130 I CB 1.264 38.572 38.000 -1.152 0.000 1.257 130 I HN 0.303 nan 8.210 nan 0.000 0.435 131 W N 5.696 126.975 121.300 -0.034 0.000 2.353 131 W HA 0.932 5.595 4.660 0.005 0.000 0.377 131 W C -0.128 176.301 176.519 -0.149 0.000 1.375 131 W CA -0.864 56.517 57.345 0.060 0.000 1.503 131 W CB 0.420 29.967 29.460 0.145 0.000 1.345 131 W HN 0.597 nan 8.180 nan 0.000 0.683 132 G N -0.657 107.764 108.800 -0.632 0.000 2.348 132 G HA2 0.619 4.582 3.960 0.005 0.000 0.296 132 G HA3 0.619 4.582 3.960 0.005 0.000 0.296 132 G C -2.195 171.847 174.900 -1.430 0.000 1.258 132 G CA -0.094 44.208 45.100 -1.329 0.000 0.868 132 G HN 1.188 nan 8.290 nan 0.000 0.488 133 A N -1.658 120.485 122.820 -1.128 0.000 2.599 133 A HA 0.922 5.245 4.320 0.005 0.000 0.290 133 A C -0.718 176.901 177.584 0.059 0.000 1.101 133 A CA -0.046 51.685 52.037 -0.508 0.000 0.674 133 A CB 1.456 20.604 19.000 0.247 0.000 1.277 133 A HN 1.318 nan 8.150 nan 0.000 0.419 134 T N 0.064 114.766 114.554 0.247 0.000 2.893 134 T HA 0.884 5.237 4.350 0.005 0.000 0.291 134 T C -0.031 174.778 174.700 0.183 0.000 1.028 134 T CA 0.350 62.704 62.100 0.424 0.000 0.995 134 T CB 1.670 70.895 68.868 0.596 0.000 1.051 134 T HN 2.081 nan 8.240 nan 0.000 0.470 135 A N 1.589 124.450 122.820 0.068 0.000 2.809 135 A HA 0.768 5.091 4.320 0.005 0.000 0.310 135 A C -1.819 175.642 177.584 -0.205 0.000 1.138 135 A CA -0.817 51.112 52.037 -0.179 0.000 0.610 135 A CB 0.286 18.803 19.000 -0.804 0.000 1.432 135 A HN 0.714 nan 8.150 nan 0.000 0.597 136 I N 1.554 121.835 120.570 -0.482 0.000 2.312 136 I HA 0.481 4.654 4.170 0.005 0.000 0.291 136 I C 0.795 176.745 176.117 -0.278 0.000 1.031 136 I CA 0.338 61.440 61.300 -0.330 0.000 1.293 136 I CB 1.265 39.014 38.000 -0.419 0.000 1.403 136 I HN 0.687 nan 8.210 nan 0.000 0.484 137 G N 5.931 114.619 108.800 -0.187 0.000 2.379 137 G HA2 0.659 4.622 3.960 0.005 0.000 0.327 137 G HA3 0.659 4.622 3.960 0.005 0.000 0.327 137 G C -0.812 174.033 174.900 -0.093 0.000 1.145 137 G CA -0.438 44.519 45.100 -0.238 0.000 0.905 137 G HN 0.506 nan 8.290 nan 0.000 0.466 138 V N -0.102 119.758 119.914 -0.091 0.000 2.841 138 V HA 0.543 4.666 4.120 0.005 0.000 0.310 138 V C -0.459 175.641 176.094 0.010 0.000 1.090 138 V CA -1.614 60.691 62.300 0.007 0.000 0.930 138 V CB 2.079 33.871 31.823 -0.052 0.000 1.014 138 V HN 0.568 nan 8.190 nan 0.000 0.425 139 N N 2.795 121.541 118.700 0.077 0.000 2.549 139 N HA 0.204 4.947 4.740 0.005 0.000 0.267 139 N C 1.503 177.019 175.510 0.010 0.000 1.182 139 N CA 0.821 53.901 53.050 0.050 0.000 1.019 139 N CB 1.023 39.556 38.487 0.078 0.000 1.380 139 N HN 1.079 nan 8.380 nan 0.000 0.505 140 G N 2.238 111.032 108.800 -0.010 0.000 2.550 140 G HA2 -0.321 3.642 3.960 0.005 0.000 0.222 140 G HA3 -0.321 3.642 3.960 0.005 0.000 0.222 140 G C 1.047 175.944 174.900 -0.005 0.000 1.113 140 G CA 0.592 45.685 45.100 -0.012 0.000 0.748 140 G HN 0.639 nan 8.290 nan 0.000 0.585 141 D N 0.506 120.905 120.400 -0.002 0.000 2.178 141 D HA -0.006 4.637 4.640 0.005 0.000 0.201 141 D C 2.419 178.720 176.300 0.002 0.000 0.980 141 D CA 1.254 55.254 54.000 -0.000 0.000 0.842 141 D CB 0.043 40.843 40.800 0.000 0.000 0.948 141 D HN 0.358 nan 8.370 nan 0.000 0.472 142 A N -0.226 122.596 122.820 0.004 0.000 2.192 142 A HA 0.297 4.620 4.320 0.005 0.000 0.208 142 A C 0.479 178.067 177.584 0.007 0.000 1.220 142 A CA -0.055 51.984 52.037 0.004 0.000 0.900 142 A CB 1.190 20.191 19.000 0.001 0.000 0.937 142 A HN 0.070 nan 8.150 nan 0.000 0.487 143 V N 1.080 120.997 119.914 0.005 0.000 2.623 143 V HA 0.236 4.360 4.120 0.005 0.000 0.304 143 V C -1.444 174.652 176.094 0.004 0.000 1.054 143 V CA -0.868 61.437 62.300 0.009 0.000 0.882 143 V CB 1.700 33.521 31.823 -0.003 0.000 1.002 143 V HN 0.362 nan 8.190 nan 0.000 0.424 144 D N 6.748 127.155 120.400 0.013 0.000 2.402 144 D HA 0.130 4.773 4.640 0.005 0.000 0.268 144 D C -1.671 174.629 176.300 0.001 0.000 1.294 144 D CA -0.913 53.092 54.000 0.008 0.000 0.945 144 D CB 1.391 42.201 40.800 0.017 0.000 1.112 144 D HN 0.280 nan 8.370 nan 0.000 0.517 145 P HA -0.076 nan 4.420 nan 0.000 0.236 145 P C 0.622 177.910 177.300 -0.020 0.000 1.172 145 P CA 0.633 63.716 63.100 -0.029 0.000 0.759 145 P CB 0.320 31.997 31.700 -0.039 0.000 0.843 146 K N -0.941 119.457 120.400 -0.003 0.000 2.166 146 K HA 0.077 4.400 4.320 0.005 0.000 0.201 146 K C 1.913 178.521 176.600 0.013 0.000 1.052 146 K CA 0.769 57.057 56.287 0.003 0.000 0.969 146 K CB -0.589 31.915 32.500 0.008 0.000 0.761 146 K HN -0.066 nan 8.250 nan 0.000 0.459 147 S N 0.324 116.039 115.700 0.025 0.000 2.465 147 S HA -0.076 4.397 4.470 0.005 0.000 0.241 147 S C 0.752 175.388 174.600 0.060 0.000 1.000 147 S CA 0.784 59.015 58.200 0.051 0.000 0.964 147 S CB -0.549 62.698 63.200 0.078 0.000 0.763 147 S HN 0.216 nan 8.310 nan 0.000 0.512 148 V N -1.049 118.878 119.914 0.023 0.000 2.513 148 V HA 0.772 4.895 4.120 0.005 0.000 0.299 148 V C 0.097 176.171 176.094 -0.033 0.000 1.035 148 V CA -0.445 61.855 62.300 -0.001 0.000 0.889 148 V CB 1.846 33.636 31.823 -0.054 0.000 0.988 148 V HN 0.092 nan 8.190 nan 0.000 0.440 149 T N 1.597 116.130 114.554 -0.035 0.000 3.151 149 T HA 0.252 4.605 4.350 0.005 0.000 0.257 149 T C 0.571 175.218 174.700 -0.087 0.000 0.872 149 T CA 0.621 62.691 62.100 -0.049 0.000 0.873 149 T CB 0.230 69.091 68.868 -0.011 0.000 1.272 149 T HN 1.133 nan 8.240 nan 0.000 0.543 150 S N -0.904 114.758 115.700 -0.062 0.000 2.627 150 S HA 0.504 4.977 4.470 0.005 0.000 0.283 150 S C -0.330 174.281 174.600 0.017 0.000 1.127 150 S CA -0.981 57.181 58.200 -0.064 0.000 0.863 150 S CB 0.985 64.205 63.200 0.034 0.000 1.121 150 S HN 0.320 nan 8.310 nan 0.000 0.479 151 W N 0.527 121.904 121.300 0.128 0.000 2.392 151 W HA 0.035 4.698 4.660 0.004 0.000 0.279 151 W C 2.603 179.335 176.519 0.355 0.000 1.225 151 W CA 0.676 58.149 57.345 0.213 0.000 1.233 151 W CB -0.217 29.373 29.460 0.218 0.000 1.122 151 W HN 0.914 nan 8.180 nan 0.000 0.561 152 A N 0.475 123.540 122.820 0.408 0.000 1.902 152 A HA -0.230 4.093 4.320 0.005 0.000 0.217 152 A C 1.668 179.495 177.584 0.405 0.000 1.181 152 A CA 1.999 54.210 52.037 0.290 0.000 0.623 152 A CB -0.820 18.232 19.000 0.086 0.000 0.818 152 A HN 0.145 nan 8.150 nan 0.000 0.443 153 D N -0.057 120.529 120.400 0.309 0.000 2.172 153 D HA -0.167 4.476 4.640 0.005 0.000 0.196 153 D C 1.653 178.223 176.300 0.449 0.000 0.999 153 D CA 1.001 55.186 54.000 0.309 0.000 0.856 153 D CB -0.375 40.560 40.800 0.226 0.000 0.934 153 D HN 0.257 nan 8.370 nan 0.000 0.453 154 L N -0.106 121.376 121.223 0.432 0.000 2.189 154 L HA -0.160 4.183 4.340 0.005 0.000 0.214 154 L C 2.180 179.231 176.870 0.301 0.000 1.097 154 L CA 1.069 56.094 54.840 0.309 0.000 0.764 154 L CB -0.897 41.264 42.059 0.170 0.000 0.900 154 L HN 0.310 nan 8.230 nan 0.000 0.436 155 W N 0.197 121.602 121.300 0.175 0.000 2.584 155 W HA -0.040 4.624 4.660 0.007 0.000 0.264 155 W C 0.914 177.471 176.519 0.063 0.000 1.264 155 W CA -0.080 57.329 57.345 0.107 0.000 1.306 155 W CB -0.075 29.430 29.460 0.074 0.000 1.110 155 W HN 0.113 nan 8.180 nan 0.000 0.606 156 K N 0.959 121.507 120.400 0.247 0.000 2.511 156 K HA -0.083 4.240 4.320 0.005 0.000 0.280 156 K C -1.641 174.882 176.600 -0.129 0.000 1.008 156 K CA -0.594 55.694 56.287 0.003 0.000 1.050 156 K CB 0.216 32.643 32.500 -0.122 0.000 0.889 156 K HN -0.183 nan 8.250 nan 0.000 0.484 157 P HA -0.163 nan 4.420 nan 0.000 0.236 157 P C 0.596 177.794 177.300 -0.170 0.000 1.172 157 P CA 0.885 63.929 63.100 -0.093 0.000 0.759 157 P CB 0.149 31.820 31.700 -0.047 0.000 0.843 158 E N -1.155 118.828 120.200 -0.361 0.000 2.516 158 E HA -0.157 4.196 4.350 0.005 0.000 0.199 158 E C 0.253 176.688 176.600 -0.275 0.000 1.069 158 E CA 0.973 57.161 56.400 -0.353 0.000 0.876 158 E CB -0.705 28.759 29.700 -0.393 0.000 0.843 158 E HN 0.257 nan 8.360 nan 0.000 0.530 159 Y N 0.980 121.267 120.300 -0.021 0.000 2.708 159 Y HA 0.331 4.884 4.550 0.005 0.000 0.287 159 Y C -0.474 175.388 175.900 -0.063 0.000 1.145 159 Y CA -1.269 56.804 58.100 -0.045 0.000 1.249 159 Y CB -0.465 37.964 38.460 -0.053 0.000 1.152 159 Y HN -0.146 nan 8.280 nan 0.000 0.532 160 K N -0.405 120.023 120.400 0.046 0.000 2.485 160 K HA 0.308 4.631 4.320 0.005 0.000 0.277 160 K C 1.333 177.930 176.600 -0.005 0.000 0.990 160 K CA 0.676 56.968 56.287 0.007 0.000 0.994 160 K CB -0.080 32.414 32.500 -0.009 0.000 0.906 160 K HN 0.422 nan 8.250 nan 0.000 0.488 161 G N 1.221 110.003 108.800 -0.031 0.000 2.416 161 G HA2 -0.324 3.639 3.960 0.005 0.000 0.301 161 G HA3 -0.324 3.639 3.960 0.005 0.000 0.301 161 G C 0.249 175.111 174.900 -0.063 0.000 0.985 161 G CA 0.923 45.993 45.100 -0.050 0.000 0.934 161 G HN 0.766 nan 8.290 nan 0.000 0.513 162 S N -2.130 113.531 115.700 -0.066 0.000 2.855 162 S HA 0.621 5.094 4.470 0.005 0.000 0.249 162 S C 0.015 174.511 174.600 -0.174 0.000 1.033 162 S CA -0.513 57.629 58.200 -0.096 0.000 1.038 162 S CB 0.713 63.892 63.200 -0.036 0.000 0.960 162 S HN 0.243 nan 8.310 nan 0.000 0.548 163 L N 2.243 123.346 121.223 -0.200 0.000 2.334 163 L HA 0.578 4.921 4.340 0.005 0.000 0.276 163 L C -0.524 176.153 176.870 -0.322 0.000 1.014 163 L CA -0.702 53.979 54.840 -0.266 0.000 0.815 163 L CB 1.786 43.690 42.059 -0.257 0.000 1.268 163 L HN 0.311 nan 8.230 nan 0.000 0.428 164 L N 4.317 125.339 121.223 -0.334 0.000 2.287 164 L HA 0.542 4.885 4.340 0.005 0.000 0.287 164 L C -1.273 175.415 176.870 -0.304 0.000 1.022 164 L CA -0.423 54.222 54.840 -0.325 0.000 0.814 164 L CB 1.378 43.240 42.059 -0.328 0.000 1.217 164 L HN 0.475 nan 8.230 nan 0.000 0.420 165 L N 3.516 124.466 121.223 -0.455 0.000 2.362 165 L HA 0.478 4.821 4.340 0.005 0.000 0.271 165 L C 0.476 177.157 176.870 -0.315 0.000 1.002 165 L CA -0.065 54.499 54.840 -0.461 0.000 0.818 165 L CB 2.177 43.736 42.059 -0.834 0.000 1.298 165 L HN 0.562 nan 8.230 nan 0.000 0.420 166 T N 1.237 115.660 114.554 -0.218 0.000 2.916 166 T HA 0.005 4.358 4.350 0.005 0.000 0.303 166 T C -0.032 174.701 174.700 0.055 0.000 1.025 166 T CA 0.147 62.103 62.100 -0.238 0.000 1.142 166 T CB 0.119 68.754 68.868 -0.388 0.000 0.947 166 T HN 0.448 nan 8.240 nan 0.000 0.544 167 D N 3.239 123.707 120.400 0.114 0.000 2.801 167 D HA 0.151 4.794 4.640 0.005 0.000 0.232 167 D C -0.643 175.771 176.300 0.190 0.000 1.128 167 D CA -0.227 53.966 54.000 0.323 0.000 1.003 167 D CB -0.306 40.629 40.800 0.225 0.000 1.110 167 D HN 0.414 nan 8.370 nan 0.000 0.477 168 D N -0.810 119.632 120.400 0.070 0.000 2.593 168 D HA 0.444 5.087 4.640 0.005 0.000 0.251 168 D C 0.817 176.827 176.300 -0.483 0.000 1.140 168 D CA -0.595 53.347 54.000 -0.097 0.000 0.855 168 D CB 1.687 42.504 40.800 0.028 0.000 1.267 168 D HN 0.065 nan 8.370 nan 0.000 0.532 169 A N 3.635 126.008 122.820 -0.745 0.000 1.908 169 A HA -0.202 4.121 4.320 0.005 0.000 0.218 169 A C 2.020 179.478 177.584 -0.211 0.000 1.181 169 A CA 1.275 52.808 52.037 -0.840 0.000 0.627 169 A CB -0.125 18.644 19.000 -0.385 0.000 0.818 169 A HN 0.474 nan 8.150 nan 0.000 0.445 170 R N -0.364 119.993 120.500 -0.238 0.000 2.093 170 R HA -0.001 4.342 4.340 0.005 0.000 0.224 170 R C 1.946 178.157 176.300 -0.148 0.000 1.101 170 R CA 1.318 57.233 56.100 -0.308 0.000 0.979 170 R CB -0.628 29.376 30.300 -0.493 0.000 0.877 170 R HN 0.749 nan 8.270 nan 0.000 0.441 171 E N 0.179 120.328 120.200 -0.086 0.000 2.047 171 E HA -0.104 4.249 4.350 0.005 0.000 0.191 171 E C 1.991 178.530 176.600 -0.102 0.000 0.987 171 E CA 1.244 57.626 56.400 -0.030 0.000 0.799 171 E CB 0.018 29.751 29.700 0.056 0.000 0.752 171 E HN -0.019 nan 8.360 nan 0.000 0.449 172 V N 0.761 120.611 119.914 -0.107 0.000 2.392 172 V HA -0.251 3.872 4.120 0.005 0.000 0.249 172 V C 1.940 177.948 176.094 -0.144 0.000 1.059 172 V CA 1.656 63.881 62.300 -0.125 0.000 1.051 172 V CB -0.523 31.303 31.823 0.005 0.000 0.658 172 V HN 0.182 nan 8.190 nan 0.000 0.455 173 F N 0.165 120.086 119.950 -0.049 0.000 2.163 173 F HA -0.114 4.415 4.527 0.005 0.000 0.297 173 F C 2.636 178.445 175.800 0.014 0.000 1.094 173 F CA 1.804 59.838 58.000 0.058 0.000 1.290 173 F CB -0.455 38.644 39.000 0.164 0.000 1.017 173 F HN 0.120 nan 8.300 nan 0.000 0.483 174 Q N 0.370 120.225 119.800 0.091 0.000 2.234 174 Q HA -0.257 4.086 4.340 0.005 0.000 0.206 174 Q C 2.208 178.150 176.000 -0.097 0.000 0.980 174 Q CA 1.891 57.706 55.803 0.020 0.000 0.869 174 Q CB -0.260 28.467 28.738 -0.019 0.000 0.912 174 Q HN 0.543 nan 8.270 nan 0.000 0.436 175 M N -0.561 118.856 119.600 -0.305 0.000 2.099 175 M HA -0.099 4.384 4.480 0.005 0.000 0.262 175 M C 1.993 178.173 176.300 -0.199 0.000 1.067 175 M CA 1.836 56.720 55.300 -0.693 0.000 1.124 175 M CB -0.187 31.799 32.600 -1.023 0.000 1.353 175 M HN 0.314 nan 8.290 nan 0.000 0.410 176 A N 0.961 123.800 122.820 0.032 0.000 1.873 176 A HA -0.094 4.229 4.320 0.005 0.000 0.215 176 A C 1.898 179.571 177.584 0.149 0.000 1.186 176 A CA 1.136 53.290 52.037 0.196 0.000 0.616 176 A CB -0.917 18.229 19.000 0.245 0.000 0.823 176 A HN 0.512 nan 8.150 nan 0.000 0.442 177 L N 0.165 121.516 121.223 0.213 0.000 1.963 177 L HA -0.212 4.131 4.340 0.005 0.000 0.220 177 L C 2.527 179.496 176.870 0.164 0.000 1.076 177 L CA 2.066 57.067 54.840 0.269 0.000 0.772 177 L CB -1.254 40.985 42.059 0.300 0.000 0.892 177 L HN 0.392 nan 8.230 nan 0.000 0.435 178 R N -0.638 119.936 120.500 0.122 0.000 2.316 178 R HA -0.205 4.138 4.340 0.005 0.000 0.232 178 R C 2.138 178.492 176.300 0.091 0.000 1.137 178 R CA 1.013 57.182 56.100 0.115 0.000 1.012 178 R CB -0.236 30.161 30.300 0.163 0.000 0.859 178 R HN 0.431 nan 8.270 nan 0.000 0.474 179 K N 0.686 121.118 120.400 0.053 0.000 2.098 179 K HA -0.075 4.248 4.320 0.005 0.000 0.203 179 K C 1.386 177.919 176.600 -0.112 0.000 1.051 179 K CA 0.772 57.045 56.287 -0.023 0.000 0.957 179 K CB 0.215 32.627 32.500 -0.146 0.000 0.738 179 K HN -0.003 nan 8.250 nan 0.000 0.447 180 L N -0.196 120.947 121.223 -0.134 0.000 2.492 180 L HA 0.197 4.540 4.340 0.005 0.000 0.223 180 L C 1.334 177.906 176.870 -0.496 0.000 1.132 180 L CA 1.111 55.795 54.840 -0.260 0.000 0.850 180 L CB 0.418 42.378 42.059 -0.165 0.000 0.966 180 L HN 0.565 nan 8.230 nan 0.000 0.454 181 G N -1.914 106.660 108.800 -0.377 0.000 2.222 181 G HA2 -0.228 3.735 3.960 0.005 0.000 0.218 181 G HA3 -0.228 3.735 3.960 0.005 0.000 0.218 181 G C -0.371 174.372 174.900 -0.261 0.000 1.450 181 G CA -0.317 44.566 45.100 -0.362 0.000 1.361 181 G HN 0.119 nan 8.290 nan 0.000 0.474 182 Y N 2.380 122.714 120.300 0.057 0.000 2.986 182 Y HA 0.390 4.942 4.550 0.003 0.000 0.342 182 Y C 0.820 176.772 175.900 0.087 0.000 1.275 182 Y CA -0.304 57.837 58.100 0.068 0.000 1.527 182 Y CB -0.188 38.310 38.460 0.064 0.000 1.296 182 Y HN 1.381 nan 8.280 nan 0.000 0.628 183 S N -1.071 114.806 115.700 0.294 0.000 2.683 183 S HA 0.692 5.165 4.470 0.005 0.000 0.269 183 S C 0.427 175.142 174.600 0.192 0.000 1.165 183 S CA -0.626 57.718 58.200 0.240 0.000 0.840 183 S CB 1.074 64.383 63.200 0.181 0.000 1.169 183 S HN 1.937 nan 8.310 nan 0.000 0.490 184 G N 2.177 111.079 108.800 0.170 0.000 3.729 184 G HA2 -0.327 3.636 3.960 0.005 0.000 0.327 184 G HA3 -0.327 3.636 3.960 0.005 0.000 0.327 184 G C -0.034 174.926 174.900 0.100 0.000 1.293 184 G CA 0.591 45.767 45.100 0.127 0.000 1.011 184 G HN 1.045 nan 8.290 nan 0.000 0.673 185 N N 2.480 121.247 118.700 0.111 0.000 2.546 185 N HA 0.276 5.019 4.740 0.005 0.000 0.286 185 N C 0.119 175.711 175.510 0.136 0.000 1.259 185 N CA 0.572 53.676 53.050 0.090 0.000 0.939 185 N CB 0.519 39.059 38.487 0.087 0.000 1.243 185 N HN 0.562 nan 8.380 nan 0.000 0.511 186 T N 0.044 114.707 114.554 0.182 0.000 2.903 186 T HA -0.001 4.352 4.350 0.005 0.000 0.314 186 T C 1.632 176.396 174.700 0.106 0.000 1.078 186 T CA 0.411 62.592 62.100 0.134 0.000 1.114 186 T CB 1.574 70.506 68.868 0.107 0.000 0.987 186 T HN 0.264 nan 8.240 nan 0.000 0.548 187 T N -0.383 114.192 114.554 0.035 0.000 3.038 187 T HA 0.053 4.406 4.350 0.005 0.000 0.244 187 T C 0.628 175.286 174.700 -0.070 0.000 1.016 187 T CA -0.098 61.998 62.100 -0.006 0.000 1.098 187 T CB -0.049 68.821 68.868 0.004 0.000 0.954 187 T HN 0.524 nan 8.240 nan 0.000 0.469 188 D N 3.849 124.210 120.400 -0.065 0.000 2.359 188 D HA 0.105 4.748 4.640 0.005 0.000 0.273 188 D C -1.124 175.095 176.300 -0.135 0.000 1.362 188 D CA -2.018 51.927 54.000 -0.092 0.000 1.010 188 D CB 1.389 42.137 40.800 -0.086 0.000 1.090 188 D HN 0.229 nan 8.370 nan 0.000 0.521 189 P HA -0.224 nan 4.420 nan 0.000 0.221 189 P C 1.056 178.317 177.300 -0.066 0.000 1.141 189 P CA 0.917 63.936 63.100 -0.136 0.000 0.794 189 P CB 0.381 32.007 31.700 -0.124 0.000 0.764 190 K N 0.350 120.696 120.400 -0.090 0.000 2.025 190 K HA -0.133 4.190 4.320 0.005 0.000 0.207 190 K C 2.096 178.605 176.600 -0.151 0.000 1.049 190 K CA 1.419 57.653 56.287 -0.089 0.000 0.933 190 K CB -0.160 32.275 32.500 -0.108 0.000 0.714 190 K HN 0.296 nan 8.250 nan 0.000 0.438 191 E N 0.489 120.522 120.200 -0.277 0.000 2.208 191 E HA -0.077 4.276 4.350 0.005 0.000 0.193 191 E C 1.978 178.513 176.600 -0.108 0.000 0.988 191 E CA 0.590 56.719 56.400 -0.452 0.000 0.828 191 E CB -0.002 29.287 29.700 -0.684 0.000 0.763 191 E HN 0.278 nan 8.360 nan 0.000 0.478 192 I N 1.122 121.657 120.570 -0.057 0.000 2.315 192 I HA -0.234 3.939 4.170 0.005 0.000 0.248 192 I C 2.618 178.892 176.117 0.262 0.000 1.117 192 I CA 1.156 62.473 61.300 0.028 0.000 1.404 192 I CB -0.184 37.650 38.000 -0.276 0.000 1.071 192 I HN 0.121 nan 8.210 nan 0.000 0.419 193 E N 1.794 122.137 120.200 0.237 0.000 2.072 193 E HA -0.188 4.165 4.350 0.005 0.000 0.190 193 E C 2.272 178.920 176.600 0.080 0.000 0.982 193 E CA 1.245 57.731 56.400 0.143 0.000 0.803 193 E CB -0.048 29.755 29.700 0.172 0.000 0.755 193 E HN 0.408 nan 8.360 nan 0.000 0.453 194 A N 1.144 124.016 122.820 0.085 0.000 1.972 194 A HA -0.087 4.236 4.320 0.005 0.000 0.219 194 A C 2.387 180.076 177.584 0.175 0.000 1.169 194 A CA 1.776 53.876 52.037 0.106 0.000 0.635 194 A CB -0.806 18.266 19.000 0.119 0.000 0.810 194 A HN 0.449 nan 8.150 nan 0.000 0.446 195 A N -1.156 121.818 122.820 0.258 0.000 1.841 195 A HA -0.082 4.241 4.320 0.005 0.000 0.214 195 A C 2.157 179.938 177.584 0.328 0.000 1.195 195 A CA 1.590 53.837 52.037 0.351 0.000 0.611 195 A CB -0.965 18.370 19.000 0.559 0.000 0.835 195 A HN 0.632 nan 8.150 nan 0.000 0.443 196 Y N 2.061 122.473 120.300 0.187 0.000 2.151 196 Y HA -0.247 4.306 4.550 0.005 0.000 0.284 196 Y C 2.096 177.965 175.900 -0.052 0.000 1.166 196 Y CA 1.907 59.992 58.100 -0.024 0.000 1.163 196 Y CB -0.733 37.462 38.460 -0.441 0.000 0.974 196 Y HN 0.361 nan 8.280 nan 0.000 0.511 197 N N 0.608 119.308 118.700 -0.001 0.000 2.223 197 N HA -0.155 4.588 4.740 0.005 0.000 0.185 197 N C 1.747 177.280 175.510 0.038 0.000 1.016 197 N CA 1.498 54.490 53.050 -0.096 0.000 0.863 197 N CB -0.291 38.144 38.487 -0.087 0.000 0.983 197 N HN 0.581 nan 8.380 nan 0.000 0.429 198 E N 0.443 120.723 120.200 0.134 0.000 2.076 198 E HA -0.030 4.323 4.350 0.005 0.000 0.190 198 E C 1.905 178.770 176.600 0.442 0.000 0.979 198 E CA 0.192 56.738 56.400 0.243 0.000 0.807 198 E CB 0.003 29.806 29.700 0.170 0.000 0.761 198 E HN 0.178 nan 8.360 nan 0.000 0.454 199 L N 1.536 122.953 121.223 0.322 0.000 2.043 199 L HA -0.228 4.115 4.340 0.005 0.000 0.212 199 L C 2.167 179.121 176.870 0.140 0.000 1.075 199 L CA 1.762 56.724 54.840 0.203 0.000 0.752 199 L CB -0.844 41.259 42.059 0.072 0.000 0.891 199 L HN 0.127 nan 8.230 nan 0.000 0.432 200 K N -0.212 120.273 120.400 0.142 0.000 2.147 200 K HA -0.186 4.137 4.320 0.005 0.000 0.205 200 K C 2.014 178.661 176.600 0.078 0.000 1.049 200 K CA 1.139 57.471 56.287 0.075 0.000 0.936 200 K CB -0.037 32.454 32.500 -0.015 0.000 0.722 200 K HN 0.362 nan 8.250 nan 0.000 0.446 201 K N 0.643 121.141 120.400 0.163 0.000 2.155 201 K HA -0.096 4.227 4.320 0.005 0.000 0.203 201 K C 1.902 178.577 176.600 0.124 0.000 1.052 201 K CA 0.930 57.338 56.287 0.203 0.000 0.948 201 K CB -0.060 32.636 32.500 0.326 0.000 0.728 201 K HN 0.111 nan 8.250 nan 0.000 0.448 202 L N -1.569 119.624 121.223 -0.051 0.000 2.509 202 L HA 0.139 4.482 4.340 0.005 0.000 0.222 202 L C 1.719 178.439 176.870 -0.251 0.000 1.123 202 L CA 1.040 55.610 54.840 -0.450 0.000 0.856 202 L CB -0.341 40.932 42.059 -1.308 0.000 0.985 202 L HN -0.061 nan 8.230 nan 0.000 0.456 203 M N 1.322 120.852 119.600 -0.117 0.000 2.108 203 M HA -0.091 4.393 4.480 0.005 0.000 0.257 203 M C -0.243 176.020 176.300 -0.062 0.000 1.071 203 M CA 1.843 57.105 55.300 -0.063 0.000 1.093 203 M CB -2.367 30.237 32.600 0.008 0.000 1.345 203 M HN 0.310 nan 8.290 nan 0.000 0.403 204 P HA -0.094 nan 4.420 nan 0.000 0.234 204 P C 0.819 178.086 177.300 -0.055 0.000 1.167 204 P CA 1.072 64.150 63.100 -0.037 0.000 0.763 204 P CB -0.430 31.259 31.700 -0.018 0.000 0.835 205 N N -0.607 118.036 118.700 -0.094 0.000 2.432 205 N HA 0.036 4.779 4.740 0.005 0.000 0.174 205 N C 0.053 175.479 175.510 -0.140 0.000 1.037 205 N CA 0.027 53.019 53.050 -0.097 0.000 0.892 205 N CB 0.436 38.853 38.487 -0.117 0.000 1.049 205 N HN -0.069 nan 8.380 nan 0.000 0.442 206 V N 2.336 122.137 119.914 -0.188 0.000 2.409 206 V HA 0.026 4.149 4.120 0.005 0.000 0.270 206 V C 1.116 177.103 176.094 -0.179 0.000 1.019 206 V CA 0.049 62.196 62.300 -0.256 0.000 1.066 206 V CB 0.623 32.232 31.823 -0.357 0.000 1.021 206 V HN 0.226 nan 8.190 nan 0.000 0.476 207 A N 4.311 127.019 122.820 -0.188 0.000 2.021 207 A HA 0.638 4.961 4.320 0.005 0.000 0.216 207 A C 1.088 178.604 177.584 -0.114 0.000 1.163 207 A CA 1.063 53.021 52.037 -0.132 0.000 0.676 207 A CB 0.131 19.048 19.000 -0.140 0.000 0.818 207 A HN 1.190 nan 8.150 nan 0.000 0.453 208 A N -2.082 120.629 122.820 -0.182 0.000 2.610 208 A HA 0.677 5.000 4.320 0.005 0.000 0.291 208 A C -1.633 175.822 177.584 -0.214 0.000 1.086 208 A CA -0.524 51.450 52.037 -0.104 0.000 0.677 208 A CB 0.490 19.435 19.000 -0.092 0.000 1.278 208 A HN 0.216 nan 8.150 nan 0.000 0.414 209 F N 1.307 121.206 119.950 -0.085 0.000 2.520 209 F HA 0.643 5.173 4.527 0.005 0.000 0.322 209 F C 0.279 176.034 175.800 -0.076 0.000 1.103 209 F CA -0.316 57.639 58.000 -0.076 0.000 0.926 209 F CB 2.372 41.339 39.000 -0.054 0.000 1.154 209 F HN 0.547 nan 8.300 nan 0.000 0.453 210 N N 1.269 119.996 118.700 0.045 0.000 2.478 210 N HA 0.209 4.952 4.740 0.005 0.000 0.291 210 N C -1.015 174.398 175.510 -0.161 0.000 1.090 210 N CA -0.038 52.996 53.050 -0.027 0.000 0.911 210 N CB 2.185 40.648 38.487 -0.041 0.000 1.546 210 N HN 0.482 nan 8.380 nan 0.000 0.500 211 S N 1.441 117.102 115.700 -0.064 0.000 2.780 211 S HA 0.064 4.537 4.470 0.005 0.000 0.248 211 S C 0.639 175.374 174.600 0.226 0.000 1.036 211 S CA -0.306 57.865 58.200 -0.048 0.000 1.061 211 S CB 0.406 63.683 63.200 0.129 0.000 1.037 211 S HN 0.659 nan 8.310 nan 0.000 0.584 212 D N 2.690 123.176 120.400 0.142 0.000 2.297 212 D HA 0.090 4.733 4.640 0.005 0.000 0.233 212 D C 0.367 176.814 176.300 0.245 0.000 1.056 212 D CA 0.875 54.976 54.000 0.168 0.000 0.938 212 D CB 0.171 41.029 40.800 0.096 0.000 1.048 212 D HN 0.295 nan 8.370 nan 0.000 0.442 213 N N -0.841 117.965 118.700 0.176 0.000 2.621 213 N HA 0.288 5.031 4.740 0.005 0.000 0.271 213 N C -2.522 173.066 175.510 0.130 0.000 1.181 213 N CA -1.458 51.713 53.050 0.202 0.000 0.805 213 N CB 1.941 40.522 38.487 0.157 0.000 1.351 213 N HN -0.195 nan 8.380 nan 0.000 0.539 214 P HA -0.093 nan 4.420 nan 0.000 0.218 214 P C 0.875 178.278 177.300 0.171 0.000 1.146 214 P CA 1.246 64.374 63.100 0.048 0.000 0.813 214 P CB 0.343 31.992 31.700 -0.085 0.000 0.778 215 A N -0.769 122.107 122.820 0.094 0.000 1.930 215 A HA -0.209 4.114 4.320 0.005 0.000 0.217 215 A C 2.267 179.964 177.584 0.188 0.000 1.175 215 A CA 1.320 53.388 52.037 0.050 0.000 0.627 215 A CB -1.426 17.558 19.000 -0.026 0.000 0.815 215 A HN 0.129 nan 8.150 nan 0.000 0.443 216 N N 0.154 118.935 118.700 0.134 0.000 2.036 216 N HA -0.180 4.563 4.740 0.005 0.000 0.199 216 N C -0.789 174.779 175.510 0.097 0.000 1.036 216 N CA 2.284 55.394 53.050 0.100 0.000 0.870 216 N CB -1.087 37.444 38.487 0.073 0.000 1.055 216 N HN 0.237 nan 8.380 nan 0.000 0.436 217 P HA -0.121 nan 4.420 nan 0.000 0.217 217 P C 0.814 178.086 177.300 -0.048 0.000 1.148 217 P CA 1.219 64.302 63.100 -0.029 0.000 0.828 217 P CB -0.141 31.486 31.700 -0.121 0.000 0.783 218 Y N -1.549 118.723 120.300 -0.047 0.000 2.163 218 Y HA -0.109 4.444 4.550 0.005 0.000 0.288 218 Y C 2.505 178.382 175.900 -0.039 0.000 1.136 218 Y CA 1.217 59.287 58.100 -0.050 0.000 1.147 218 Y CB -1.175 37.251 38.460 -0.056 0.000 0.987 218 Y HN -0.125 nan 8.280 nan 0.000 0.509 219 M N -0.300 119.384 119.600 0.140 0.000 2.213 219 M HA -0.214 4.269 4.480 0.005 0.000 0.263 219 M C 1.429 177.750 176.300 0.034 0.000 1.062 219 M CA 1.716 57.054 55.300 0.064 0.000 1.105 219 M CB -0.318 32.308 32.600 0.045 0.000 1.385 219 M HN 0.300 nan 8.290 nan 0.000 0.417 220 E N -0.209 120.006 120.200 0.025 0.000 2.478 220 E HA 0.085 4.438 4.350 0.005 0.000 0.194 220 E C 1.060 177.651 176.600 -0.015 0.000 1.045 220 E CA 0.304 56.705 56.400 0.002 0.000 0.868 220 E CB 0.078 29.776 29.700 -0.004 0.000 0.885 220 E HN 0.664 nan 8.360 nan 0.000 0.505 221 G N 2.191 110.980 108.800 -0.019 0.000 2.198 221 G HA2 -0.346 3.617 3.960 0.005 0.000 0.260 221 G HA3 -0.346 3.617 3.960 0.005 0.000 0.260 221 G C 0.506 175.356 174.900 -0.083 0.000 1.025 221 G CA 0.691 45.765 45.100 -0.044 0.000 0.769 221 G HN 0.388 nan 8.290 nan 0.000 0.507 222 E N -1.191 118.943 120.200 -0.110 0.000 2.285 222 E HA 0.208 4.561 4.350 0.005 0.000 0.194 222 E C 1.204 177.692 176.600 -0.188 0.000 0.997 222 E CA 1.125 57.451 56.400 -0.123 0.000 0.845 222 E CB 0.232 29.866 29.700 -0.110 0.000 0.782 222 E HN 0.931 nan 8.360 nan 0.000 0.491 223 V N -2.307 117.432 119.914 -0.292 0.000 2.925 223 V HA 0.338 4.461 4.120 0.005 0.000 0.311 223 V C -0.321 175.539 176.094 -0.390 0.000 1.104 223 V CA -0.945 61.114 62.300 -0.402 0.000 0.954 223 V CB 1.951 33.389 31.823 -0.643 0.000 1.022 223 V HN -0.089 nan 8.190 nan 0.000 0.427 224 N N 1.792 120.328 118.700 -0.272 0.000 2.197 224 N HA 0.540 5.283 4.740 0.005 0.000 0.201 224 N C -0.259 175.201 175.510 -0.083 0.000 1.148 224 N CA 0.300 53.270 53.050 -0.132 0.000 0.883 224 N CB 0.953 39.394 38.487 -0.077 0.000 1.012 224 N HN 0.798 nan 8.380 nan 0.000 0.507 225 L N -4.592 116.527 121.223 -0.174 0.000 2.947 225 L HA 0.815 5.158 4.340 0.005 0.000 0.267 225 L C -0.785 175.994 176.870 -0.152 0.000 1.004 225 L CA -0.957 53.829 54.840 -0.091 0.000 0.937 225 L CB 1.289 43.208 42.059 -0.234 0.000 1.496 225 L HN -0.017 nan 8.230 nan 0.000 0.409 226 G N 0.730 109.507 108.800 -0.039 0.000 2.350 226 G HA2 0.278 4.241 3.960 0.005 0.000 0.276 226 G HA3 0.278 4.241 3.960 0.005 0.000 0.276 226 G C -1.326 173.625 174.900 0.084 0.000 1.313 226 G CA -0.508 44.567 45.100 -0.041 0.000 0.903 226 G HN 0.983 nan 8.290 nan 0.000 0.490 227 M N -0.225 119.424 119.600 0.082 0.000 2.359 227 M HA 0.900 5.383 4.480 0.005 0.000 0.322 227 M C -0.158 176.166 176.300 0.039 0.000 1.166 227 M CA -0.538 54.848 55.300 0.143 0.000 1.067 227 M CB 1.866 34.551 32.600 0.142 0.000 1.523 227 M HN 0.719 nan 8.290 nan 0.000 0.467 228 I N -0.174 120.404 120.570 0.014 0.000 3.066 228 I HA 0.446 4.619 4.170 0.005 0.000 0.307 228 I C -1.910 174.267 176.117 0.100 0.000 1.366 228 I CA -0.535 60.731 61.300 -0.056 0.000 0.972 228 I CB 2.276 40.179 38.000 -0.162 0.000 1.307 228 I HN 0.709 nan 8.210 nan 0.000 0.470 229 W N 4.935 126.287 121.300 0.087 0.000 2.331 229 W HA 0.310 4.973 4.660 0.005 0.000 0.306 229 W C 1.241 177.771 176.519 0.017 0.000 1.162 229 W CA -0.880 56.590 57.345 0.208 0.000 1.232 229 W CB 0.759 30.444 29.460 0.375 0.000 1.235 229 W HN 0.689 nan 8.180 nan 0.000 0.479 230 N N 0.988 119.783 118.700 0.159 0.000 2.060 230 N HA -0.241 4.502 4.740 0.005 0.000 0.195 230 N C 1.797 177.164 175.510 -0.239 0.000 1.028 230 N CA 1.844 54.829 53.050 -0.108 0.000 0.861 230 N CB -0.645 37.748 38.487 -0.157 0.000 1.029 230 N HN 0.509 nan 8.380 nan 0.000 0.428 231 G N 0.002 108.438 108.800 -0.606 0.000 2.432 231 G HA2 -0.213 3.750 3.960 0.005 0.000 0.219 231 G HA3 -0.213 3.750 3.960 0.005 0.000 0.219 231 G C 1.564 176.193 174.900 -0.451 0.000 1.135 231 G CA 0.899 45.325 45.100 -1.122 0.000 0.767 231 G HN 0.390 nan 8.290 nan 0.000 0.550 232 S N 0.998 116.609 115.700 -0.148 0.000 2.357 232 S HA 0.073 4.546 4.470 0.005 0.000 0.221 232 S C 2.826 177.400 174.600 -0.044 0.000 1.031 232 S CA 0.989 59.211 58.200 0.035 0.000 0.982 232 S CB -0.409 62.904 63.200 0.188 0.000 0.853 232 S HN 0.560 nan 8.310 nan 0.000 0.458 233 A N 1.292 124.060 122.820 -0.087 0.000 1.940 233 A HA -0.131 4.192 4.320 0.005 0.000 0.219 233 A C 1.869 179.418 177.584 -0.058 0.000 1.176 233 A CA 1.545 53.501 52.037 -0.135 0.000 0.631 233 A CB -0.871 18.027 19.000 -0.169 0.000 0.814 233 A HN 0.474 nan 8.150 nan 0.000 0.446 234 F N 0.973 120.820 119.950 -0.171 0.000 2.046 234 F HA -0.162 4.368 4.527 0.005 0.000 0.297 234 F C 2.229 177.972 175.800 -0.096 0.000 1.123 234 F CA 2.113 60.030 58.000 -0.137 0.000 1.199 234 F CB -0.676 38.220 39.000 -0.173 0.000 0.972 234 F HN 0.020 nan 8.300 nan 0.000 0.474 235 V N 0.593 120.315 119.914 -0.321 0.000 2.626 235 V HA -0.195 3.928 4.120 0.005 0.000 0.252 235 V C 2.670 178.628 176.094 -0.226 0.000 1.067 235 V CA 1.382 63.472 62.300 -0.349 0.000 1.081 235 V CB -1.638 30.102 31.823 -0.139 0.000 0.686 235 V HN 0.502 nan 8.190 nan 0.000 0.468 236 A N 0.190 122.916 122.820 -0.157 0.000 1.898 236 A HA -0.175 4.148 4.320 0.005 0.000 0.216 236 A C 2.403 179.911 177.584 -0.127 0.000 1.181 236 A CA 1.589 53.559 52.037 -0.112 0.000 0.620 236 A CB -0.398 18.538 19.000 -0.106 0.000 0.819 236 A HN 0.464 nan 8.150 nan 0.000 0.442 237 R N -1.280 119.126 120.500 -0.158 0.000 2.075 237 R HA -0.103 4.240 4.340 0.005 0.000 0.232 237 R C 2.362 178.556 176.300 -0.176 0.000 1.126 237 R CA 1.482 57.499 56.100 -0.137 0.000 0.963 237 R CB -0.234 30.002 30.300 -0.107 0.000 0.858 237 R HN 0.500 nan 8.270 nan 0.000 0.435 238 Q N -0.252 119.365 119.800 -0.304 0.000 2.364 238 Q HA -0.032 4.311 4.340 0.005 0.000 0.209 238 Q C 1.426 177.318 176.000 -0.180 0.000 0.977 238 Q CA 1.548 57.164 55.803 -0.311 0.000 0.885 238 Q CB 0.155 28.580 28.738 -0.523 0.000 0.941 238 Q HN 0.383 nan 8.270 nan 0.000 0.464 239 A N -2.276 120.459 122.820 -0.141 0.000 2.115 239 A HA 0.490 4.813 4.320 0.005 0.000 0.211 239 A C 1.438 178.985 177.584 -0.061 0.000 1.169 239 A CA 0.802 52.788 52.037 -0.085 0.000 0.787 239 A CB 0.298 19.258 19.000 -0.066 0.000 0.858 239 A HN 0.416 nan 8.150 nan 0.000 0.474 240 G N -2.217 106.544 108.800 -0.065 0.000 2.370 240 G HA2 -0.071 3.892 3.960 0.005 0.000 0.174 240 G HA3 -0.071 3.892 3.960 0.005 0.000 0.174 240 G C 0.135 175.013 174.900 -0.037 0.000 1.002 240 G CA 0.151 45.225 45.100 -0.044 0.000 0.730 240 G HN 0.390 nan 8.290 nan 0.000 0.497 241 T N 3.257 117.786 114.554 -0.043 0.000 2.733 241 T HA 0.503 4.856 4.350 0.005 0.000 0.294 241 T C -2.419 172.256 174.700 -0.043 0.000 0.956 241 T CA -1.075 61.006 62.100 -0.031 0.000 0.987 241 T CB 1.960 70.817 68.868 -0.018 0.000 0.920 241 T HN -0.030 nan 8.240 nan 0.000 0.470 242 P HA 0.144 nan 4.420 nan 0.000 0.235 242 P C -0.243 177.031 177.300 -0.043 0.000 1.670 242 P CA 0.013 63.094 63.100 -0.032 0.000 1.017 242 P CB -0.570 31.119 31.700 -0.018 0.000 1.945 243 I N 0.971 121.496 120.570 -0.074 0.000 2.291 243 I HA 0.209 4.382 4.170 0.005 0.000 0.290 243 I C -0.621 175.421 176.117 -0.126 0.000 1.050 243 I CA -0.696 60.532 61.300 -0.120 0.000 1.245 243 I CB 0.522 38.395 38.000 -0.212 0.000 1.405 243 I HN -0.138 nan 8.210 nan 0.000 0.478 244 D N 6.927 127.259 120.400 -0.113 0.000 2.280 244 D HA 0.184 4.827 4.640 0.005 0.000 0.243 244 D C -0.258 175.934 176.300 -0.179 0.000 1.129 244 D CA -0.046 53.885 54.000 -0.116 0.000 0.848 244 D CB 2.125 42.877 40.800 -0.080 0.000 1.107 244 D HN 0.176 nan 8.370 nan 0.000 0.471 245 V N 4.014 123.796 119.914 -0.219 0.000 2.267 245 V HA 0.064 4.187 4.120 0.005 0.000 0.254 245 V C 0.575 176.411 176.094 -0.429 0.000 1.144 245 V CA -0.580 61.505 62.300 -0.358 0.000 0.992 245 V CB 0.442 32.011 31.823 -0.423 0.000 1.199 245 V HN 0.386 nan 8.190 nan 0.000 0.493 246 V N 2.463 122.168 119.914 -0.350 0.000 2.924 246 V HA 0.421 4.544 4.120 0.005 0.000 0.305 246 V C -0.390 175.438 176.094 -0.443 0.000 1.073 246 V CA -0.710 61.421 62.300 -0.282 0.000 1.098 246 V CB 0.750 32.464 31.823 -0.183 0.000 1.000 246 V HN 0.729 nan 8.190 nan 0.000 0.484 247 W N 5.074 126.284 121.300 -0.149 0.000 2.331 247 W HA 0.534 5.197 4.660 0.005 0.000 0.306 247 W C -1.808 174.555 176.519 -0.261 0.000 1.162 247 W CA -2.004 55.234 57.345 -0.178 0.000 1.232 247 W CB 0.930 30.339 29.460 -0.084 0.000 1.235 247 W HN 0.560 nan 8.180 nan 0.000 0.479 248 P HA -0.112 nan 4.420 nan 0.000 0.269 248 P C 0.564 177.778 177.300 -0.143 0.000 1.217 248 P CA 0.235 63.063 63.100 -0.454 0.000 0.783 248 P CB 1.153 32.145 31.700 -1.181 0.000 0.898 249 K N 1.286 121.621 120.400 -0.107 0.000 2.148 249 K HA -0.150 4.173 4.320 0.005 0.000 0.204 249 K C 1.225 177.848 176.600 0.038 0.000 1.050 249 K CA 1.438 57.720 56.287 -0.009 0.000 0.942 249 K CB -0.000 32.500 32.500 0.001 0.000 0.724 249 K HN 0.324 nan 8.250 nan 0.000 0.446 250 E N -0.871 119.372 120.200 0.072 0.000 2.511 250 E HA 0.061 4.414 4.350 0.005 0.000 0.196 250 E C 0.811 177.514 176.600 0.172 0.000 1.066 250 E CA 0.550 57.043 56.400 0.156 0.000 0.871 250 E CB 0.674 30.543 29.700 0.281 0.000 0.863 250 E HN 0.573 nan 8.360 nan 0.000 0.520 251 G N -0.756 108.123 108.800 0.132 0.000 2.483 251 G HA2 0.147 4.110 3.960 0.005 0.000 0.196 251 G HA3 0.147 4.110 3.960 0.005 0.000 0.196 251 G C 0.430 175.406 174.900 0.126 0.000 2.335 251 G CA -0.249 44.931 45.100 0.132 0.000 1.576 251 G HN 0.877 nan 8.290 nan 0.000 0.499 252 G N -0.481 108.400 108.800 0.134 0.000 2.435 252 G HA2 0.440 4.403 3.960 0.005 0.000 0.603 252 G HA3 0.440 4.403 3.960 0.005 0.000 0.603 252 G C -0.832 173.816 174.900 -0.420 0.000 1.496 252 G CA -0.226 44.882 45.100 0.012 0.000 0.896 252 G HN 1.126 nan 8.290 nan 0.000 0.657 253 I N 1.563 121.980 120.570 -0.255 0.000 2.297 253 I HA 0.426 4.599 4.170 0.005 0.000 0.291 253 I C -0.472 175.343 176.117 -0.503 0.000 1.033 253 I CA -0.490 60.681 61.300 -0.216 0.000 1.253 253 I CB 0.634 38.719 38.000 0.141 0.000 1.396 253 I HN 0.229 nan 8.210 nan 0.000 0.476 254 F N 6.656 126.445 119.950 -0.269 0.000 2.427 254 F HA 0.514 5.044 4.527 0.005 0.000 0.346 254 F C -0.039 175.535 175.800 -0.376 0.000 1.120 254 F CA -0.994 56.558 58.000 -0.746 0.000 1.033 254 F CB 1.058 39.081 39.000 -1.627 0.000 1.126 254 F HN 0.434 nan 8.300 nan 0.000 0.462 255 W N 3.566 124.992 121.300 0.209 0.000 3.029 255 W HA 0.771 5.434 4.660 0.005 0.000 0.339 255 W C -1.717 175.099 176.519 0.494 0.000 1.198 255 W CA -1.291 56.294 57.345 0.400 0.000 1.148 255 W CB 1.957 31.567 29.460 0.251 0.000 1.451 255 W HN 0.529 nan 8.180 nan 0.000 0.564 256 M N 2.399 122.477 119.600 0.797 0.000 2.386 256 M HA 0.303 4.786 4.480 0.005 0.000 0.293 256 M C -1.987 174.530 176.300 0.362 0.000 1.120 256 M CA -0.223 55.453 55.300 0.626 0.000 0.909 256 M CB 2.298 35.236 32.600 0.563 0.000 1.661 256 M HN 0.323 nan 8.290 nan 0.000 0.452 257 D N 2.580 123.165 120.400 0.309 0.000 2.168 257 D HA 0.581 5.224 4.640 0.005 0.000 0.246 257 D C -1.118 175.386 176.300 0.339 0.000 1.050 257 D CA 0.042 54.179 54.000 0.228 0.000 0.857 257 D CB 1.977 42.879 40.800 0.170 0.000 1.169 257 D HN 0.539 nan 8.370 nan 0.000 0.453 258 S N 0.816 116.707 115.700 0.318 0.000 2.542 258 S HA 0.534 5.007 4.470 0.005 0.000 0.293 258 S C -0.281 174.493 174.600 0.291 0.000 1.089 258 S CA -0.787 57.609 58.200 0.326 0.000 0.961 258 S CB 1.148 64.519 63.200 0.285 0.000 1.062 258 S HN 0.228 nan 8.310 nan 0.000 0.483 259 L N 2.163 123.517 121.223 0.219 0.000 2.371 259 L HA 0.711 5.054 4.340 0.005 0.000 0.272 259 L C 0.281 177.252 176.870 0.169 0.000 1.124 259 L CA 0.008 54.926 54.840 0.130 0.000 0.816 259 L CB 0.625 42.675 42.059 -0.015 0.000 1.129 259 L HN 0.798 nan 8.230 nan 0.000 0.448 260 A N 3.996 126.921 122.820 0.175 0.000 2.515 260 A HA 0.782 5.105 4.320 0.005 0.000 0.298 260 A C -0.985 176.692 177.584 0.154 0.000 1.059 260 A CA -0.511 51.632 52.037 0.178 0.000 0.698 260 A CB 1.149 20.276 19.000 0.212 0.000 1.289 260 A HN 0.581 nan 8.150 nan 0.000 0.404 261 I N 2.349 122.997 120.570 0.130 0.000 2.312 261 I HA 0.301 4.474 4.170 0.005 0.000 0.290 261 I C -2.349 173.841 176.117 0.122 0.000 1.008 261 I CA -2.094 59.273 61.300 0.112 0.000 1.226 261 I CB 1.918 39.961 38.000 0.072 0.000 1.371 261 I HN 0.351 nan 8.210 nan 0.000 0.468 262 P HA -0.037 nan 4.420 nan 0.000 0.266 262 P C 0.628 177.977 177.300 0.083 0.000 1.195 262 P CA 0.246 63.399 63.100 0.088 0.000 0.768 262 P CB 0.872 32.600 31.700 0.047 0.000 0.838 263 A N 4.071 126.934 122.820 0.073 0.000 1.887 263 A HA -0.286 4.037 4.320 0.005 0.000 0.225 263 A C 0.724 178.350 177.584 0.069 0.000 1.464 263 A CA 2.284 54.364 52.037 0.071 0.000 0.717 263 A CB -1.514 17.515 19.000 0.050 0.000 0.848 263 A HN 0.715 nan 8.150 nan 0.000 0.477 264 N N -0.743 117.998 118.700 0.069 0.000 2.976 264 N HA 0.553 5.296 4.740 0.005 0.000 0.255 264 N C -0.781 174.816 175.510 0.145 0.000 1.312 264 N CA 0.500 53.604 53.050 0.090 0.000 0.897 264 N CB 1.248 39.782 38.487 0.078 0.000 1.184 264 N HN 0.609 nan 8.380 nan 0.000 0.497 265 A N 1.188 124.091 122.820 0.138 0.000 2.409 265 A HA 0.204 4.527 4.320 0.005 0.000 0.262 265 A C 1.298 178.969 177.584 0.146 0.000 1.113 265 A CA -0.276 51.871 52.037 0.183 0.000 0.790 265 A CB 0.516 19.604 19.000 0.147 0.000 1.046 265 A HN 0.386 nan 8.150 nan 0.000 0.496 266 K N 1.179 121.667 120.400 0.147 0.000 2.209 266 K HA -0.106 4.218 4.320 0.005 0.000 0.204 266 K C 0.365 177.013 176.600 0.080 0.000 1.048 266 K CA 1.354 57.688 56.287 0.079 0.000 0.940 266 K CB -0.013 32.499 32.500 0.019 0.000 0.729 266 K HN 0.797 nan 8.250 nan 0.000 0.451 267 N N 0.805 119.568 118.700 0.105 0.000 2.791 267 N HA 0.040 4.783 4.740 0.005 0.000 0.265 267 N C 0.619 176.178 175.510 0.081 0.000 1.580 267 N CA -0.051 53.053 53.050 0.089 0.000 0.809 267 N CB 0.584 39.133 38.487 0.104 0.000 1.178 267 N HN -0.053 nan 8.380 nan 0.000 0.499 268 K N 0.857 121.297 120.400 0.066 0.000 2.057 268 K HA -0.177 4.146 4.320 0.005 0.000 0.207 268 K C 1.518 178.142 176.600 0.040 0.000 1.049 268 K CA 1.418 57.736 56.287 0.052 0.000 0.931 268 K CB 0.197 32.721 32.500 0.041 0.000 0.714 268 K HN 0.423 nan 8.250 nan 0.000 0.440 269 E N -0.880 119.344 120.200 0.040 0.000 2.107 269 E HA -0.091 4.262 4.350 0.005 0.000 0.191 269 E C 1.795 178.430 176.600 0.058 0.000 0.982 269 E CA 1.088 57.512 56.400 0.039 0.000 0.809 269 E CB -0.111 29.608 29.700 0.032 0.000 0.756 269 E HN 0.506 nan 8.360 nan 0.000 0.459 270 G N 0.069 108.912 108.800 0.071 0.000 2.484 270 G HA2 -0.146 3.817 3.960 0.005 0.000 0.218 270 G HA3 -0.146 3.817 3.960 0.005 0.000 0.218 270 G C 1.482 176.439 174.900 0.095 0.000 1.130 270 G CA 0.585 45.753 45.100 0.113 0.000 0.784 270 G HN 0.353 nan 8.290 nan 0.000 0.543 271 A N 0.171 123.015 122.820 0.039 0.000 2.072 271 A HA 0.321 4.644 4.320 0.005 0.000 0.216 271 A C 2.133 179.694 177.584 -0.038 0.000 1.156 271 A CA 0.480 52.502 52.037 -0.026 0.000 0.701 271 A CB -0.127 18.881 19.000 0.014 0.000 0.816 271 A HN 0.277 nan 8.150 nan 0.000 0.458 272 L N -0.169 121.058 121.223 0.007 0.000 2.240 272 L HA -0.021 4.322 4.340 0.005 0.000 0.211 272 L C 2.065 178.955 176.870 0.034 0.000 1.106 272 L CA 1.530 56.376 54.840 0.010 0.000 0.793 272 L CB -0.878 41.191 42.059 0.016 0.000 0.927 272 L HN 0.437 nan 8.230 nan 0.000 0.446 273 K N -0.746 119.695 120.400 0.069 0.000 2.031 273 K HA -0.169 4.154 4.320 0.005 0.000 0.205 273 K C 1.931 178.593 176.600 0.102 0.000 1.049 273 K CA 0.737 57.126 56.287 0.171 0.000 0.939 273 K CB -0.146 32.550 32.500 0.327 0.000 0.717 273 K HN 0.058 nan 8.250 nan 0.000 0.438 274 L N 1.912 122.999 121.223 -0.226 0.000 2.046 274 L HA -0.149 4.194 4.340 0.005 0.000 0.208 274 L C 1.984 178.737 176.870 -0.194 0.000 1.077 274 L CA 1.476 55.976 54.840 -0.567 0.000 0.747 274 L CB -0.405 41.168 42.059 -0.809 0.000 0.896 274 L HN 0.139 nan 8.230 nan 0.000 0.432 275 I N -0.576 119.911 120.570 -0.137 0.000 2.118 275 I HA -0.390 3.783 4.170 0.005 0.000 0.241 275 I C 2.355 178.503 176.117 0.051 0.000 1.070 275 I CA 2.040 63.312 61.300 -0.047 0.000 1.327 275 I CB -0.570 37.422 38.000 -0.013 0.000 1.034 275 I HN 0.430 nan 8.210 nan 0.000 0.405 276 N N 0.121 118.874 118.700 0.089 0.000 2.223 276 N HA -0.227 4.516 4.740 0.005 0.000 0.185 276 N C 1.975 177.577 175.510 0.153 0.000 1.016 276 N CA 0.905 54.032 53.050 0.128 0.000 0.863 276 N CB 0.010 38.578 38.487 0.135 0.000 0.983 276 N HN 0.210 nan 8.380 nan 0.000 0.429 277 F N 1.255 121.227 119.950 0.037 0.000 2.146 277 F HA -0.069 4.461 4.527 0.005 0.000 0.298 277 F C 1.686 177.514 175.800 0.048 0.000 1.096 277 F CA 0.887 58.928 58.000 0.068 0.000 1.275 277 F CB -0.140 38.912 39.000 0.086 0.000 1.008 277 F HN 0.010 nan 8.300 nan 0.000 0.480 278 L N 0.119 121.348 121.223 0.009 0.000 2.552 278 L HA -0.032 4.311 4.340 0.005 0.000 0.227 278 L C 2.036 178.913 176.870 0.011 0.000 1.146 278 L CA 1.004 55.839 54.840 -0.009 0.000 0.858 278 L CB -1.396 40.756 42.059 0.154 0.000 0.969 278 L HN 0.311 nan 8.230 nan 0.000 0.451 279 L N -0.976 120.256 121.223 0.015 0.000 2.375 279 L HA 0.025 4.368 4.340 0.005 0.000 0.215 279 L C 1.198 178.057 176.870 -0.018 0.000 1.108 279 L CA 0.064 54.925 54.840 0.034 0.000 0.830 279 L CB 0.032 42.143 42.059 0.087 0.000 0.959 279 L HN 0.087 nan 8.230 nan 0.000 0.457 280 R N 0.853 121.307 120.500 -0.077 0.000 2.473 280 R HA -0.057 4.286 4.340 0.005 0.000 0.315 280 R C -1.536 174.711 176.300 -0.089 0.000 0.972 280 R CA -1.006 55.040 56.100 -0.090 0.000 1.047 280 R CB 0.237 30.436 30.300 -0.168 0.000 0.932 280 R HN -0.023 nan 8.270 nan 0.000 0.411 281 P HA -0.239 nan 4.420 nan 0.000 0.217 281 P C 0.785 178.057 177.300 -0.047 0.000 1.148 281 P CA 1.406 64.481 63.100 -0.040 0.000 0.828 281 P CB 0.113 31.796 31.700 -0.028 0.000 0.783 282 D N -0.926 119.441 120.400 -0.056 0.000 2.144 282 D HA -0.102 4.541 4.640 0.005 0.000 0.200 282 D C 1.712 177.972 176.300 -0.067 0.000 0.978 282 D CA 1.206 55.177 54.000 -0.048 0.000 0.833 282 D CB -0.926 39.853 40.800 -0.035 0.000 0.961 282 D HN 0.065 nan 8.370 nan 0.000 0.470 283 V N 1.970 121.801 119.914 -0.138 0.000 2.283 283 V HA -0.140 3.983 4.120 0.005 0.000 0.243 283 V C 3.049 179.092 176.094 -0.085 0.000 1.039 283 V CA 1.749 63.945 62.300 -0.172 0.000 1.016 283 V CB -1.050 30.517 31.823 -0.428 0.000 0.650 283 V HN 0.343 nan 8.190 nan 0.000 0.449 284 A N 0.981 123.754 122.820 -0.078 0.000 2.032 284 A HA -0.286 4.037 4.320 0.005 0.000 0.221 284 A C 2.209 179.785 177.584 -0.014 0.000 1.165 284 A CA 2.491 54.508 52.037 -0.034 0.000 0.645 284 A CB -0.414 18.574 19.000 -0.021 0.000 0.807 284 A HN 0.746 nan 8.150 nan 0.000 0.453 285 K N -0.439 119.952 120.400 -0.014 0.000 2.168 285 K HA 0.005 4.328 4.320 0.005 0.000 0.201 285 K C 2.070 178.680 176.600 0.017 0.000 1.049 285 K CA 1.069 57.357 56.287 0.002 0.000 0.974 285 K CB -0.488 32.007 32.500 -0.008 0.000 0.792 285 K HN 0.411 nan 8.250 nan 0.000 0.463 286 Q N 1.059 120.867 119.800 0.013 0.000 2.061 286 Q HA -0.178 4.165 4.340 0.005 0.000 0.204 286 Q C 2.069 178.099 176.000 0.050 0.000 0.984 286 Q CA 2.209 58.031 55.803 0.032 0.000 0.846 286 Q CB -0.253 28.501 28.738 0.027 0.000 0.902 286 Q HN 0.280 nan 8.270 nan 0.000 0.421 287 V N 0.759 120.698 119.914 0.042 0.000 2.358 287 V HA -0.179 3.944 4.120 0.005 0.000 0.246 287 V C 2.296 178.426 176.094 0.060 0.000 1.047 287 V CA 2.041 64.376 62.300 0.058 0.000 1.035 287 V CB -0.810 31.039 31.823 0.044 0.000 0.658 287 V HN 0.526 nan 8.190 nan 0.000 0.452 288 A N -0.616 122.225 122.820 0.034 0.000 1.917 288 A HA -0.295 4.028 4.320 0.005 0.000 0.219 288 A C 2.103 179.731 177.584 0.074 0.000 1.182 288 A CA 2.259 54.319 52.037 0.037 0.000 0.633 288 A CB -0.675 18.353 19.000 0.047 0.000 0.819 288 A HN 0.712 nan 8.150 nan 0.000 0.448 289 E N -1.248 119.006 120.200 0.089 0.000 2.208 289 E HA -0.089 4.264 4.350 0.005 0.000 0.193 289 E C 1.984 178.711 176.600 0.213 0.000 0.988 289 E CA 1.302 57.785 56.400 0.138 0.000 0.828 289 E CB -0.108 29.651 29.700 0.099 0.000 0.763 289 E HN 0.659 nan 8.360 nan 0.000 0.478 290 T N 1.421 116.070 114.554 0.159 0.000 2.732 290 T HA -0.071 4.282 4.350 0.005 0.000 0.261 290 T C 2.009 176.829 174.700 0.200 0.000 1.040 290 T CA 1.140 63.331 62.100 0.151 0.000 1.145 290 T CB -0.081 68.855 68.868 0.114 0.000 0.866 290 T HN 0.313 nan 8.240 nan 0.000 0.427 291 I N -1.298 119.400 120.570 0.214 0.000 3.860 291 I HA 0.459 4.632 4.170 0.005 0.000 0.319 291 I C 1.865 178.127 176.117 0.242 0.000 1.279 291 I CA 0.491 61.941 61.300 0.251 0.000 1.220 291 I CB -0.481 37.712 38.000 0.320 0.000 1.027 291 I HN 0.398 nan 8.210 nan 0.000 0.428 292 G N 1.337 110.270 108.800 0.222 0.000 2.480 292 G HA2 -0.370 3.593 3.960 0.005 0.000 0.246 292 G HA3 -0.370 3.593 3.960 0.005 0.000 0.246 292 G C 0.152 174.839 174.900 -0.354 0.000 1.073 292 G CA 0.585 45.561 45.100 -0.207 0.000 0.643 292 G HN 0.515 nan 8.290 nan 0.000 0.525 293 Y N 2.868 123.066 120.300 -0.169 0.000 2.805 293 Y HA 0.338 4.891 4.550 0.005 0.000 0.331 293 Y C -1.262 174.350 175.900 -0.481 0.000 1.241 293 Y CA -0.766 57.133 58.100 -0.335 0.000 1.546 293 Y CB -0.002 38.322 38.460 -0.227 0.000 1.248 293 Y HN 0.147 nan 8.280 nan 0.000 0.559 294 P HA -0.001 nan 4.420 nan 0.000 0.269 294 P C -0.521 176.630 177.300 -0.248 0.000 1.211 294 P CA 0.110 62.789 63.100 -0.700 0.000 0.781 294 P CB 0.511 31.349 31.700 -1.437 0.000 0.877 295 T N -1.617 113.039 114.554 0.170 0.000 2.885 295 T HA 0.474 4.827 4.350 0.005 0.000 0.285 295 T C -2.121 172.813 174.700 0.390 0.000 1.019 295 T CA -1.924 60.308 62.100 0.220 0.000 1.010 295 T CB 1.837 70.772 68.868 0.110 0.000 1.022 295 T HN 0.255 nan 8.240 nan 0.000 0.466 296 P HA 0.091 nan 4.420 nan 0.000 0.255 296 P C -0.109 177.207 177.300 0.028 0.000 1.248 296 P CA -0.166 62.996 63.100 0.102 0.000 0.807 296 P CB 0.252 31.991 31.700 0.066 0.000 1.150 297 N N 1.367 120.099 118.700 0.052 0.000 2.399 297 N HA 0.019 4.762 4.740 0.005 0.000 0.259 297 N C 1.062 176.575 175.510 0.004 0.000 1.160 297 N CA -0.155 52.897 53.050 0.004 0.000 0.946 297 N CB 0.697 39.190 38.487 0.011 0.000 1.156 297 N HN -0.087 nan 8.380 nan 0.000 0.489 298 L N 5.896 127.100 121.223 -0.031 0.000 2.027 298 L HA -0.051 4.292 4.340 0.005 0.000 0.206 298 L C 2.188 179.038 176.870 -0.034 0.000 1.074 298 L CA 1.894 56.714 54.840 -0.033 0.000 0.745 298 L CB -0.768 41.257 42.059 -0.057 0.000 0.898 298 L HN 0.643 nan 8.230 nan 0.000 0.433 299 A N -0.196 122.602 122.820 -0.037 0.000 1.873 299 A HA -0.221 4.102 4.320 0.005 0.000 0.218 299 A C 2.498 180.063 177.584 -0.032 0.000 1.193 299 A CA 2.386 54.403 52.037 -0.034 0.000 0.629 299 A CB -1.451 17.531 19.000 -0.030 0.000 0.826 299 A HN 0.600 nan 8.150 nan 0.000 0.447 300 A N -0.539 122.267 122.820 -0.023 0.000 1.903 300 A HA -0.284 4.039 4.320 0.005 0.000 0.219 300 A C 2.252 179.817 177.584 -0.032 0.000 1.191 300 A CA 2.105 54.130 52.037 -0.020 0.000 0.638 300 A CB -0.622 18.375 19.000 -0.005 0.000 0.823 300 A HN 0.549 nan 8.150 nan 0.000 0.451 301 R N -0.450 120.030 120.500 -0.033 0.000 2.249 301 R HA -0.153 4.190 4.340 0.005 0.000 0.230 301 R C 1.677 177.899 176.300 -0.129 0.000 1.121 301 R CA 1.449 57.492 56.100 -0.095 0.000 0.997 301 R CB -0.068 30.192 30.300 -0.067 0.000 0.867 301 R HN 0.567 nan 8.270 nan 0.000 0.465 302 K N -0.049 120.301 120.400 -0.083 0.000 2.020 302 K HA -0.061 4.262 4.320 0.005 0.000 0.206 302 K C 1.861 178.421 176.600 -0.068 0.000 1.038 302 K CA 0.510 56.752 56.287 -0.075 0.000 0.947 302 K CB -0.438 32.030 32.500 -0.053 0.000 0.744 302 K HN 0.074 nan 8.250 nan 0.000 0.442 303 L N 1.570 122.762 121.223 -0.051 0.000 2.450 303 L HA -0.093 4.250 4.340 0.005 0.000 0.225 303 L C 0.852 177.696 176.870 -0.044 0.000 1.145 303 L CA 0.668 55.484 54.840 -0.039 0.000 0.801 303 L CB -1.034 41.008 42.059 -0.028 0.000 0.924 303 L HN 0.102 nan 8.230 nan 0.000 0.447 304 L N 0.053 121.236 121.223 -0.068 0.000 2.410 304 L HA 0.080 4.423 4.340 0.005 0.000 0.273 304 L C 1.043 177.865 176.870 -0.080 0.000 1.144 304 L CA 0.018 54.810 54.840 -0.079 0.000 0.863 304 L CB 0.404 42.378 42.059 -0.142 0.000 1.140 304 L HN 0.301 nan 8.230 nan 0.000 0.463 305 S N 5.384 121.057 115.700 -0.045 0.000 2.558 305 S HA 0.110 4.583 4.470 0.005 0.000 0.287 305 S C -1.678 172.891 174.600 -0.051 0.000 1.321 305 S CA -0.612 57.569 58.200 -0.031 0.000 1.048 305 S CB 0.323 63.524 63.200 0.002 0.000 0.844 305 S HN 0.605 nan 8.310 nan 0.000 0.512 306 P HA -0.021 nan 4.420 nan 0.000 0.228 306 P C 1.131 178.417 177.300 -0.023 0.000 1.151 306 P CA 0.923 63.998 63.100 -0.042 0.000 0.770 306 P CB 0.126 31.810 31.700 -0.027 0.000 0.786 307 E N -0.809 119.391 120.200 0.000 0.000 2.060 307 E HA -0.080 4.273 4.350 0.005 0.000 0.189 307 E C 1.779 178.390 176.600 0.018 0.000 0.974 307 E CA 0.620 57.037 56.400 0.029 0.000 0.808 307 E CB -0.232 29.507 29.700 0.065 0.000 0.768 307 E HN -0.099 nan 8.360 nan 0.000 0.453 308 V N 1.470 121.384 119.914 -0.000 0.000 2.216 308 V HA -0.273 3.851 4.120 0.005 0.000 0.243 308 V C 2.433 178.491 176.094 -0.060 0.000 1.044 308 V CA 2.039 64.302 62.300 -0.062 0.000 0.995 308 V CB -0.811 30.987 31.823 -0.042 0.000 0.633 308 V HN 0.464 nan 8.190 nan 0.000 0.446 309 A N 0.877 123.591 122.820 -0.177 0.000 2.084 309 A HA -0.278 4.045 4.320 0.005 0.000 0.221 309 A C 2.068 179.543 177.584 -0.182 0.000 1.161 309 A CA 2.076 53.870 52.037 -0.404 0.000 0.653 309 A CB -0.840 17.940 19.000 -0.367 0.000 0.802 309 A HN 0.775 nan 8.150 nan 0.000 0.457 310 N N -0.192 118.471 118.700 -0.062 0.000 2.395 310 N HA -0.090 4.653 4.740 0.005 0.000 0.175 310 N C -0.333 175.202 175.510 0.042 0.000 1.029 310 N CA 0.362 53.406 53.050 -0.010 0.000 0.897 310 N CB -0.399 38.085 38.487 -0.006 0.000 0.991 310 N HN 0.304 nan 8.380 nan 0.000 0.441 311 D N 2.135 122.568 120.400 0.054 0.000 2.662 311 D HA -0.122 4.521 4.640 0.005 0.000 0.233 311 D C 1.124 177.481 176.300 0.096 0.000 1.129 311 D CA 0.338 54.371 54.000 0.056 0.000 0.851 311 D CB 0.861 41.645 40.800 -0.027 0.000 1.152 311 D HN 0.407 nan 8.370 nan 0.000 0.507 312 K N 1.919 122.381 120.400 0.103 0.000 2.365 312 K HA -0.116 4.207 4.320 0.005 0.000 0.199 312 K C 1.346 178.101 176.600 0.259 0.000 1.045 312 K CA 1.252 57.621 56.287 0.136 0.000 0.962 312 K CB 0.163 32.743 32.500 0.135 0.000 0.759 312 K HN 0.430 nan 8.250 nan 0.000 0.469 313 T N -2.100 112.598 114.554 0.239 0.000 3.037 313 T HA 0.151 4.504 4.350 0.005 0.000 0.251 313 T C 1.801 176.580 174.700 0.132 0.000 1.079 313 T CA -0.113 62.186 62.100 0.331 0.000 1.067 313 T CB 0.065 68.978 68.868 0.075 0.000 0.948 313 T HN 0.115 nan 8.240 nan 0.000 0.496 314 L N -1.361 119.809 121.223 -0.088 0.000 2.262 314 L HA 0.352 4.695 4.340 0.005 0.000 0.197 314 L C 0.347 176.847 176.870 -0.617 0.000 1.073 314 L CA 0.270 54.841 54.840 -0.448 0.000 0.800 314 L CB -0.055 41.636 42.059 -0.614 0.000 0.987 314 L HN 0.161 nan 8.230 nan 0.000 0.470 315 Y N 1.055 121.304 120.300 -0.084 0.000 2.958 315 Y HA 0.331 4.884 4.550 0.005 0.000 0.336 315 Y C -2.232 173.668 175.900 -0.001 0.000 1.160 315 Y CA -2.870 55.231 58.100 0.002 0.000 1.292 315 Y CB -0.406 38.055 38.460 0.002 0.000 1.306 315 Y HN -0.005 nan 8.280 nan 0.000 0.547 316 P HA 0.003 nan 4.420 nan 0.000 0.269 316 P C -0.288 176.954 177.300 -0.096 0.000 1.209 316 P CA -0.211 62.818 63.100 -0.119 0.000 0.776 316 P CB 0.846 32.299 31.700 -0.412 0.000 0.876 317 D N 1.226 121.556 120.400 -0.117 0.000 2.361 317 D HA 0.043 4.686 4.640 0.005 0.000 0.239 317 D C 0.995 177.222 176.300 -0.122 0.000 1.200 317 D CA -0.441 53.508 54.000 -0.084 0.000 0.915 317 D CB 0.351 41.110 40.800 -0.068 0.000 1.170 317 D HN 0.316 nan 8.370 nan 0.000 0.444 318 A N -0.206 122.562 122.820 -0.086 0.000 2.168 318 A HA -0.164 4.159 4.320 0.005 0.000 0.215 318 A C 1.900 179.437 177.584 -0.079 0.000 1.152 318 A CA 0.913 52.897 52.037 -0.089 0.000 0.716 318 A CB -0.635 18.328 19.000 -0.062 0.000 0.794 318 A HN 0.703 nan 8.150 nan 0.000 0.465 319 E N 0.433 120.587 120.200 -0.077 0.000 2.007 319 E HA -0.215 4.138 4.350 0.005 0.000 0.194 319 E C 2.205 178.759 176.600 -0.077 0.000 0.999 319 E CA 2.216 58.580 56.400 -0.060 0.000 0.811 319 E CB -0.305 29.361 29.700 -0.056 0.000 0.762 319 E HN 0.663 nan 8.360 nan 0.000 0.450 320 T N -0.052 114.414 114.554 -0.147 0.000 2.821 320 T HA -0.148 4.205 4.350 0.005 0.000 0.267 320 T C 2.234 176.851 174.700 -0.138 0.000 1.046 320 T CA 1.663 63.637 62.100 -0.211 0.000 1.139 320 T CB -0.834 67.750 68.868 -0.473 0.000 0.871 320 T HN 0.415 nan 8.240 nan 0.000 0.454 321 I N -1.209 119.223 120.570 -0.229 0.000 2.676 321 I HA 0.101 4.274 4.170 0.005 0.000 0.259 321 I C 2.391 178.502 176.117 -0.011 0.000 1.194 321 I CA 0.988 62.079 61.300 -0.349 0.000 1.473 321 I CB -0.441 37.233 38.000 -0.544 0.000 1.096 321 I HN 0.015 nan 8.210 nan 0.000 0.443 322 K N 1.294 121.698 120.400 0.007 0.000 2.296 322 K HA -0.070 4.253 4.320 0.005 0.000 0.200 322 K C 1.423 178.089 176.600 0.110 0.000 1.048 322 K CA 1.083 57.410 56.287 0.067 0.000 0.966 322 K CB -0.333 32.184 32.500 0.029 0.000 0.754 322 K HN 0.545 nan 8.250 nan 0.000 0.466 323 N N 0.358 119.121 118.700 0.105 0.000 2.398 323 N HA -0.025 4.718 4.740 0.005 0.000 0.188 323 N C 0.742 176.349 175.510 0.162 0.000 1.122 323 N CA -0.304 52.812 53.050 0.110 0.000 0.866 323 N CB 0.396 38.922 38.487 0.065 0.000 0.970 323 N HN 0.079 nan 8.380 nan 0.000 0.462 324 G N 0.057 109.028 108.800 0.285 0.000 2.630 324 G HA2 0.299 4.262 3.960 0.005 0.000 0.223 324 G HA3 0.299 4.262 3.960 0.005 0.000 0.223 324 G C -0.935 174.080 174.900 0.191 0.000 1.434 324 G CA -0.220 45.002 45.100 0.204 0.000 1.057 324 G HN 0.279 nan 8.290 nan 0.000 0.570 325 E N -1.386 118.873 120.200 0.099 0.000 2.397 325 E HA 0.233 4.586 4.350 0.005 0.000 0.293 325 E C -1.891 174.794 176.600 0.141 0.000 0.930 325 E CA -0.692 55.817 56.400 0.182 0.000 0.793 325 E CB 1.431 31.222 29.700 0.151 0.000 1.259 325 E HN 0.388 nan 8.360 nan 0.000 0.406 326 W N 3.072 124.537 121.300 0.276 0.000 2.287 326 W HA 0.254 4.916 4.660 0.004 0.000 0.313 326 W C 0.341 177.001 176.519 0.235 0.000 1.267 326 W CA -0.306 57.217 57.345 0.297 0.000 1.201 326 W CB 0.880 30.500 29.460 0.267 0.000 1.196 326 W HN 0.329 nan 8.180 nan 0.000 0.536 327 Q N 3.378 123.453 119.800 0.459 0.000 2.263 327 Q HA 0.039 4.383 4.340 0.005 0.000 0.270 327 Q C 0.109 176.316 176.000 0.346 0.000 1.104 327 Q CA 0.375 56.338 55.803 0.267 0.000 0.909 327 Q CB 0.236 29.089 28.738 0.192 0.000 1.214 327 Q HN 0.511 nan 8.270 nan 0.000 0.400 328 N N 1.668 120.485 118.700 0.195 0.000 2.485 328 N HA 0.102 4.845 4.740 0.005 0.000 0.280 328 N C -0.956 174.620 175.510 0.110 0.000 1.205 328 N CA -0.640 52.534 53.050 0.208 0.000 0.959 328 N CB 1.048 39.640 38.487 0.175 0.000 1.206 328 N HN 0.507 nan 8.380 nan 0.000 0.545 329 D N 0.047 120.530 120.400 0.139 0.000 2.343 329 D HA 0.053 4.696 4.640 0.005 0.000 0.255 329 D C 0.848 177.163 176.300 0.024 0.000 1.187 329 D CA -0.569 53.475 54.000 0.072 0.000 0.875 329 D CB 0.757 41.591 40.800 0.057 0.000 1.136 329 D HN 0.228 nan 8.370 nan 0.000 0.469 330 V N 2.275 122.181 119.914 -0.013 0.000 3.499 330 V HA 0.417 4.540 4.120 0.005 0.000 0.308 330 V C 1.415 177.519 176.094 0.016 0.000 1.319 330 V CA 0.189 62.511 62.300 0.035 0.000 1.194 330 V CB -1.136 30.766 31.823 0.131 0.000 1.072 330 V HN 0.868 nan 8.190 nan 0.000 0.426 331 G N 1.248 110.035 108.800 -0.020 0.000 2.596 331 G HA2 -0.257 3.707 3.960 0.005 0.000 0.295 331 G HA3 -0.257 3.707 3.960 0.005 0.000 0.295 331 G C 1.157 176.023 174.900 -0.057 0.000 1.240 331 G CA 0.902 45.977 45.100 -0.041 0.000 0.985 331 G HN 1.437 nan 8.290 nan 0.000 0.555 332 A N -0.397 122.393 122.820 -0.050 0.000 1.902 332 A HA 0.292 4.615 4.320 0.005 0.000 0.217 332 A C 3.022 180.569 177.584 -0.062 0.000 1.181 332 A CA 3.424 55.426 52.037 -0.058 0.000 0.623 332 A CB -1.094 17.875 19.000 -0.052 0.000 0.818 332 A HN 2.389 nan 8.150 nan 0.000 0.443 333 A N 0.582 123.368 122.820 -0.057 0.000 2.255 333 A HA -0.125 4.198 4.320 0.005 0.000 0.218 333 A C 2.330 179.891 177.584 -0.038 0.000 1.175 333 A CA 2.129 54.110 52.037 -0.093 0.000 0.682 333 A CB -1.038 17.907 19.000 -0.091 0.000 0.784 333 A HN 1.073 nan 8.150 nan 0.000 0.482 334 S N -0.086 115.633 115.700 0.031 0.000 2.359 334 S HA -0.204 4.269 4.470 0.005 0.000 0.224 334 S C 1.995 176.615 174.600 0.033 0.000 1.035 334 S CA 1.724 59.976 58.200 0.087 0.000 1.018 334 S CB -0.953 62.228 63.200 -0.031 0.000 0.876 334 S HN 0.521 nan 8.310 nan 0.000 0.448 335 S N 2.633 118.309 115.700 -0.040 0.000 2.380 335 S HA -0.092 4.381 4.470 0.005 0.000 0.229 335 S C 1.818 176.343 174.600 -0.125 0.000 1.043 335 S CA 1.791 59.954 58.200 -0.061 0.000 1.038 335 S CB -0.781 62.375 63.200 -0.073 0.000 0.872 335 S HN 0.605 nan 8.310 nan 0.000 0.456 336 I N -0.095 120.337 120.570 -0.231 0.000 2.127 336 I HA -0.232 3.941 4.170 0.005 0.000 0.241 336 I C 2.176 178.044 176.117 -0.414 0.000 1.075 336 I CA 1.574 62.609 61.300 -0.442 0.000 1.334 336 I CB -0.680 36.987 38.000 -0.554 0.000 1.040 336 I HN 0.212 nan 8.210 nan 0.000 0.405 337 Y N 1.082 121.172 120.300 -0.349 0.000 2.114 337 Y HA -0.272 4.281 4.550 0.005 0.000 0.282 337 Y C 2.771 178.598 175.900 -0.121 0.000 1.165 337 Y CA 1.598 59.426 58.100 -0.454 0.000 1.148 337 Y CB -0.509 37.703 38.460 -0.414 0.000 0.972 337 Y HN 0.153 nan 8.280 nan 0.000 0.504 338 E N 0.283 120.551 120.200 0.114 0.000 2.077 338 E HA -0.221 4.132 4.350 0.005 0.000 0.193 338 E C 2.169 178.861 176.600 0.153 0.000 0.989 338 E CA 1.143 57.628 56.400 0.141 0.000 0.800 338 E CB -0.105 29.649 29.700 0.090 0.000 0.746 338 E HN 0.582 nan 8.360 nan 0.000 0.452 339 E N -0.573 119.662 120.200 0.057 0.000 2.028 339 E HA -0.167 4.186 4.350 0.005 0.000 0.190 339 E C 2.032 178.705 176.600 0.122 0.000 0.984 339 E CA 0.558 56.985 56.400 0.045 0.000 0.800 339 E CB -0.131 29.538 29.700 -0.053 0.000 0.758 339 E HN 0.224 nan 8.360 nan 0.000 0.448 340 Y N -0.213 120.071 120.300 -0.026 0.000 2.181 340 Y HA -0.275 4.277 4.550 0.004 0.000 0.284 340 Y C 2.211 177.983 175.900 -0.212 0.000 1.179 340 Y CA 1.208 59.183 58.100 -0.209 0.000 1.179 340 Y CB -1.008 37.370 38.460 -0.137 0.000 0.973 340 Y HN 0.292 nan 8.280 nan 0.000 0.519 341 Y N 0.755 121.158 120.300 0.171 0.000 2.163 341 Y HA -0.236 4.317 4.550 0.005 0.000 0.288 341 Y C 2.367 178.249 175.900 -0.029 0.000 1.136 341 Y CA 1.864 60.026 58.100 0.103 0.000 1.147 341 Y CB -0.531 38.060 38.460 0.218 0.000 0.987 341 Y HN 0.179 nan 8.280 nan 0.000 0.509 342 Q N 0.178 119.989 119.800 0.018 0.000 2.135 342 Q HA -0.213 4.130 4.340 0.005 0.000 0.204 342 Q C 2.079 178.015 176.000 -0.107 0.000 0.981 342 Q CA 1.919 57.660 55.803 -0.103 0.000 0.856 342 Q CB -0.175 28.562 28.738 -0.002 0.000 0.902 342 Q HN 0.514 nan 8.270 nan 0.000 0.425 343 K N 0.521 120.909 120.400 -0.021 0.000 2.032 343 K HA -0.185 4.138 4.320 0.005 0.000 0.209 343 K C 2.103 178.717 176.600 0.023 0.000 1.048 343 K CA 1.088 57.410 56.287 0.057 0.000 0.927 343 K CB -0.374 32.256 32.500 0.217 0.000 0.712 343 K HN 0.066 nan 8.250 nan 0.000 0.441 344 L N 2.233 123.415 121.223 -0.069 0.000 2.013 344 L HA -0.218 4.125 4.340 0.005 0.000 0.212 344 L C 1.939 178.710 176.870 -0.166 0.000 1.073 344 L CA 1.871 56.677 54.840 -0.056 0.000 0.753 344 L CB -0.287 41.672 42.059 -0.168 0.000 0.890 344 L HN 0.078 nan 8.230 nan 0.000 0.432 345 K N -1.176 118.998 120.400 -0.377 0.000 2.288 345 K HA -0.019 4.304 4.320 0.005 0.000 0.201 345 K C 2.037 178.506 176.600 -0.220 0.000 1.048 345 K CA 0.802 56.832 56.287 -0.428 0.000 0.956 345 K CB -0.235 31.855 32.500 -0.682 0.000 0.746 345 K HN 0.457 nan 8.250 nan 0.000 0.461 346 A N 1.511 124.248 122.820 -0.139 0.000 1.908 346 A HA -0.144 4.179 4.320 0.005 0.000 0.218 346 A C 2.385 179.942 177.584 -0.045 0.000 1.181 346 A CA 2.031 54.024 52.037 -0.074 0.000 0.627 346 A CB -1.293 17.687 19.000 -0.034 0.000 0.818 346 A HN 0.417 nan 8.150 nan 0.000 0.445 347 G N 0.403 109.188 108.800 -0.026 0.000 2.491 347 G HA2 -0.235 3.728 3.960 0.005 0.000 0.218 347 G HA3 -0.235 3.728 3.960 0.005 0.000 0.218 347 G C 1.140 176.032 174.900 -0.013 0.000 1.180 347 G CA 1.297 46.392 45.100 -0.008 0.000 0.774 347 G HN 0.853 nan 8.290 nan 0.000 0.562 348 R N 0.000 120.490 120.500 -0.017 0.000 2.786 348 R HA 0.000 4.343 4.340 0.005 0.000 0.208 348 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 348 R CB 0.000 30.308 30.300 0.014 0.000 0.687 348 R HN 0.000 nan 8.270 nan 0.000 0.535