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 2jf4_1_A DATA FIRST_RESID 37 DATA SEQUENCE PQPPDILLGP LFNDVQNAKL FPDQKTFADA VPNSDPLXIL ADYRXQQNQS DATA SEQUENCE GFDLRHFVNV NFTLPXXXXX XXXXXXQSLR EHIDGLWPVL TRSTENTEKW DATA SEQUENCE DSLLPLPEPY VVPGGRFREV YYWDSYFTXL GLAESGHWDK VADXVANFAH DATA SEQUENCE EIDTYGHIPN GNRSYYLSRS QPPFFALXVE LLAQHEGDAA LKQYLPQXQK DATA SEQUENCE EYAYWXDGVE NLQAGQQEKR VVKLQDGTLL NRYWDDRDTP RPESWVEDIA DATA SEQUENCE TAKSNPNRPA TEIYRDLRSA AASGWDFSSR WXDNPQQLNT LRTTSIVPVD DATA SEQUENCE LNSLXFKXEK ILARASKAAG DNAXANQYET LANARQKGIE KYLWNDQQGW DATA SEQUENCE YADYDLKSHK VRNQLTAAAL FPLYVNAAAK DRANKXATAT KTHLLQPGGL DATA SEQUENCE NTTSVKSGQQ WDAPNGWAPL QWVATEGLQN YGQKEVAXDI SWHFLTNVQH DATA SEQUENCE TYDREKKLVE KYDVSTTGTG GGGGEYPLQD GFGWTNGVTL KXLDLICPKE DATA SEQUENCE QPCDNVPATR P 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 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.309 177.300 0.014 0.000 1.155 37 P CA 0.000 63.113 63.100 0.021 0.000 0.800 37 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 38 Q N 2.873 122.695 119.800 0.037 0.000 2.282 38 Q HA 0.569 4.908 4.340 -0.001 0.000 0.260 38 Q C -2.384 173.601 176.000 -0.025 0.000 0.964 38 Q CA -1.762 54.050 55.803 0.015 0.000 0.880 38 Q CB 1.552 30.313 28.738 0.037 0.000 1.286 38 Q HN 0.262 nan 8.270 nan 0.000 0.445 39 P HA 0.047 nan 4.420 nan 0.000 0.268 39 P C -2.251 174.936 177.300 -0.188 0.000 1.208 39 P CA -1.093 61.957 63.100 -0.084 0.000 0.777 39 P CB 0.346 32.016 31.700 -0.051 0.000 0.875 40 P HA -0.168 nan 4.420 nan 0.000 0.220 40 P C 1.136 177.944 177.300 -0.819 0.000 1.148 40 P CA 1.425 64.202 63.100 -0.537 0.000 0.803 40 P CB -0.219 31.066 31.700 -0.692 0.000 0.782 41 D N -0.409 119.401 120.400 -0.982 0.000 2.219 41 D HA -0.130 4.510 4.640 -0.001 0.000 0.205 41 D C 1.789 177.950 176.300 -0.232 0.000 0.970 41 D CA 1.018 54.600 54.000 -0.696 0.000 0.851 41 D CB -0.730 39.800 40.800 -0.451 0.000 0.943 41 D HN 0.233 nan 8.370 nan 0.000 0.488 42 I N -0.317 120.153 120.570 -0.166 0.000 2.385 42 I HA -0.115 4.055 4.170 -0.001 0.000 0.244 42 I C 2.461 178.544 176.117 -0.055 0.000 1.089 42 I CA 0.023 61.288 61.300 -0.059 0.000 1.410 42 I CB -0.164 37.819 38.000 -0.028 0.000 1.117 42 I HN -0.053 nan 8.210 nan 0.000 0.429 43 L N 0.846 122.022 121.223 -0.078 0.000 2.013 43 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 43 L C 1.791 178.629 176.870 -0.052 0.000 1.073 43 L CA 2.092 56.898 54.840 -0.058 0.000 0.753 43 L CB -0.319 41.717 42.059 -0.039 0.000 0.890 43 L HN 0.167 nan 8.230 nan 0.000 0.432 44 L N -0.793 120.407 121.223 -0.037 0.000 2.728 44 L HA 0.354 4.693 4.340 -0.001 0.000 0.238 44 L C 1.709 178.629 176.870 0.084 0.000 1.143 44 L CA 0.721 55.602 54.840 0.068 0.000 0.937 44 L CB -1.501 40.676 42.059 0.197 0.000 1.225 44 L HN 0.407 nan 8.230 nan 0.000 0.507 45 G N 2.383 111.204 108.800 0.034 0.000 2.686 45 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.359 45 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.359 45 G C -0.744 174.209 174.900 0.087 0.000 1.222 45 G CA 0.901 46.035 45.100 0.057 0.000 0.956 45 G HN 0.300 nan 8.290 nan 0.000 0.565 46 P HA -0.036 nan 4.420 nan 0.000 0.217 46 P C 2.265 179.621 177.300 0.093 0.000 1.150 46 P CA 1.687 64.864 63.100 0.129 0.000 0.832 46 P CB -0.127 31.674 31.700 0.169 0.000 0.787 47 L N -1.000 120.236 121.223 0.022 0.000 2.046 47 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 47 L C 2.502 179.274 176.870 -0.163 0.000 1.077 47 L CA 1.653 56.333 54.840 -0.267 0.000 0.747 47 L CB -1.587 40.269 42.059 -0.338 0.000 0.896 47 L HN -0.200 nan 8.230 nan 0.000 0.432 48 F N 0.648 120.522 119.950 -0.126 0.000 2.069 48 F HA -0.285 4.242 4.527 -0.001 0.000 0.298 48 F C 2.445 178.004 175.800 -0.402 0.000 1.113 48 F CA 2.089 60.008 58.000 -0.136 0.000 1.214 48 F CB -0.577 38.302 39.000 -0.201 0.000 0.978 48 F HN 0.386 nan 8.300 nan 0.000 0.474 49 N N 0.360 118.860 118.700 -0.334 0.000 2.061 49 N HA -0.242 4.498 4.740 -0.001 0.000 0.193 49 N C 1.454 176.837 175.510 -0.212 0.000 1.030 49 N CA 2.290 55.145 53.050 -0.325 0.000 0.856 49 N CB -0.463 38.079 38.487 0.092 0.000 1.023 49 N HN 0.271 nan 8.380 nan 0.000 0.424 50 D N -0.704 119.605 120.400 -0.151 0.000 2.117 50 D HA -0.074 4.565 4.640 -0.001 0.000 0.198 50 D C 2.072 178.231 176.300 -0.236 0.000 0.982 50 D CA 0.744 54.681 54.000 -0.104 0.000 0.828 50 D CB -0.411 40.396 40.800 0.012 0.000 0.967 50 D HN 0.155 nan 8.370 nan 0.000 0.464 51 V N 1.236 120.881 119.914 -0.448 0.000 2.307 51 V HA -0.214 3.905 4.120 -0.001 0.000 0.245 51 V C 2.504 178.288 176.094 -0.516 0.000 1.045 51 V CA 1.365 63.290 62.300 -0.625 0.000 1.024 51 V CB -0.402 30.662 31.823 -1.266 0.000 0.651 51 V HN 0.148 nan 8.190 nan 0.000 0.449 52 Q N 0.287 119.739 119.800 -0.579 0.000 2.020 52 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 52 Q C 2.198 178.125 176.000 -0.122 0.000 0.982 52 Q CA 1.608 57.189 55.803 -0.370 0.000 0.838 52 Q CB -0.799 27.598 28.738 -0.567 0.000 0.899 52 Q HN 0.606 nan 8.270 nan 0.000 0.423 53 N N 0.924 119.592 118.700 -0.053 0.000 2.205 53 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 53 N C 1.523 177.016 175.510 -0.028 0.000 1.015 53 N CA 1.366 54.436 53.050 0.034 0.000 0.862 53 N CB -0.338 38.196 38.487 0.078 0.000 0.986 53 N HN 0.291 nan 8.380 nan 0.000 0.429 54 A N 0.763 123.525 122.820 -0.096 0.000 2.119 54 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 54 A C 0.573 178.077 177.584 -0.132 0.000 1.153 54 A CA 0.425 52.395 52.037 -0.112 0.000 0.692 54 A CB -0.298 18.611 19.000 -0.151 0.000 0.799 54 A HN 0.326 nan 8.150 nan 0.000 0.458 55 K N -1.053 119.267 120.400 -0.132 0.000 3.257 55 K HA -0.187 4.132 4.320 -0.001 0.000 0.270 55 K C 0.365 176.838 176.600 -0.211 0.000 0.984 55 K CA 0.612 56.832 56.287 -0.112 0.000 0.739 55 K CB -2.029 30.443 32.500 -0.047 0.000 1.351 55 K HN 0.560 nan 8.250 nan 0.000 0.463 56 L N -0.667 120.316 121.223 -0.400 0.000 2.275 56 L HA -0.052 4.287 4.340 -0.001 0.000 0.215 56 L C 0.699 177.018 176.870 -0.918 0.000 1.119 56 L CA 1.160 55.562 54.840 -0.731 0.000 0.790 56 L CB -0.175 41.226 42.059 -1.096 0.000 0.919 56 L HN 0.156 nan 8.230 nan 0.000 0.443 57 F N -1.358 118.550 119.950 -0.070 0.000 2.551 57 F HA 0.361 4.887 4.527 -0.001 0.000 0.316 57 F C -1.325 174.466 175.800 -0.016 0.000 1.089 57 F CA -2.320 55.660 58.000 -0.033 0.000 0.915 57 F CB 0.290 39.278 39.000 -0.020 0.000 1.186 57 F HN -0.311 nan 8.300 nan 0.000 0.456 58 P HA -0.137 nan 4.420 nan 0.000 0.220 58 P C -0.119 177.249 177.300 0.113 0.000 1.148 58 P CA 1.273 64.435 63.100 0.104 0.000 0.803 58 P CB 0.393 32.143 31.700 0.083 0.000 0.782 59 D N -0.496 119.981 120.400 0.128 0.000 2.217 59 D HA 0.076 4.715 4.640 -0.001 0.000 0.243 59 D C 1.135 177.505 176.300 0.116 0.000 1.054 59 D CA -0.432 53.630 54.000 0.103 0.000 0.838 59 D CB 1.269 42.099 40.800 0.050 0.000 1.162 59 D HN -0.194 nan 8.370 nan 0.000 0.472 60 Q N 2.472 122.342 119.800 0.116 0.000 2.291 60 Q HA -0.129 4.211 4.340 -0.001 0.000 0.205 60 Q C 1.324 177.367 176.000 0.072 0.000 0.970 60 Q CA 0.770 56.640 55.803 0.112 0.000 0.876 60 Q CB 0.166 28.992 28.738 0.147 0.000 0.935 60 Q HN 0.534 nan 8.270 nan 0.000 0.455 61 K N 0.227 120.652 120.400 0.042 0.000 2.288 61 K HA -0.073 4.246 4.320 -0.001 0.000 0.201 61 K C 1.812 178.394 176.600 -0.029 0.000 1.048 61 K CA 1.033 57.311 56.287 -0.015 0.000 0.956 61 K CB 0.234 32.738 32.500 0.006 0.000 0.746 61 K HN 0.066 nan 8.250 nan 0.000 0.461 62 T N 0.756 115.288 114.554 -0.037 0.000 2.607 62 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 62 T C 1.334 175.923 174.700 -0.186 0.000 1.049 62 T CA 1.699 63.710 62.100 -0.149 0.000 1.162 62 T CB -0.397 68.316 68.868 -0.257 0.000 0.863 62 T HN 0.272 nan 8.240 nan 0.000 0.424 63 F N 1.819 121.607 119.950 -0.270 0.000 2.325 63 F HA 0.219 4.745 4.527 -0.001 0.000 0.299 63 F C 2.372 178.157 175.800 -0.025 0.000 1.090 63 F CA 0.379 58.240 58.000 -0.232 0.000 1.392 63 F CB -0.627 38.259 39.000 -0.190 0.000 1.053 63 F HN 0.137 nan 8.300 nan 0.000 0.521 64 A N -0.434 122.391 122.820 0.008 0.000 2.024 64 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 64 A C 1.511 179.080 177.584 -0.025 0.000 1.164 64 A CA 2.059 54.083 52.037 -0.022 0.000 0.643 64 A CB -0.697 18.134 19.000 -0.283 0.000 0.806 64 A HN 0.392 nan 8.150 nan 0.000 0.451 65 D N -0.608 119.768 120.400 -0.041 0.000 2.368 65 D HA 0.398 5.038 4.640 -0.001 0.000 0.218 65 D C 0.410 176.665 176.300 -0.075 0.000 1.112 65 D CA 0.561 54.564 54.000 0.005 0.000 0.834 65 D CB 0.140 40.960 40.800 0.034 0.000 0.953 65 D HN 0.421 nan 8.370 nan 0.000 0.505 66 A N 0.416 123.118 122.820 -0.197 0.000 2.340 66 A HA 0.463 4.782 4.320 -0.001 0.000 0.268 66 A C 0.154 177.738 177.584 0.000 0.000 1.100 66 A CA -0.357 51.590 52.037 -0.150 0.000 0.803 66 A CB 0.842 19.642 19.000 -0.332 0.000 1.043 66 A HN -0.009 nan 8.150 nan 0.000 0.488 67 V N 3.926 123.907 119.914 0.111 0.000 2.370 67 V HA 0.313 4.433 4.120 -0.001 0.000 0.279 67 V C -2.381 173.793 176.094 0.134 0.000 1.029 67 V CA -1.737 60.639 62.300 0.126 0.000 0.870 67 V CB 1.234 33.097 31.823 0.066 0.000 0.984 67 V HN 0.752 nan 8.190 nan 0.000 0.451 68 P HA 0.168 nan 4.420 nan 0.000 0.267 68 P C 0.349 177.533 177.300 -0.195 0.000 1.209 68 P CA 0.023 62.908 63.100 -0.358 0.000 0.763 68 P CB 0.465 32.002 31.700 -0.271 0.000 0.816 69 N N 0.357 118.871 118.700 -0.311 0.000 2.459 69 N HA -0.041 4.698 4.740 -0.001 0.000 0.181 69 N C 0.527 175.979 175.510 -0.097 0.000 1.046 69 N CA 0.762 53.720 53.050 -0.154 0.000 0.904 69 N CB -0.054 38.331 38.487 -0.170 0.000 0.964 69 N HN 0.510 nan 8.380 nan 0.000 0.444 70 S N -1.656 113.954 115.700 -0.150 0.000 2.688 70 S HA 0.181 4.650 4.470 -0.001 0.000 0.275 70 S C -1.062 173.425 174.600 -0.189 0.000 1.175 70 S CA -1.056 57.093 58.200 -0.085 0.000 0.818 70 S CB 1.894 65.031 63.200 -0.106 0.000 1.157 70 S HN -0.049 nan 8.310 nan 0.000 0.482 71 D N 1.559 121.867 120.400 -0.154 0.000 2.531 71 D HA 0.148 4.787 4.640 -0.001 0.000 0.239 71 D C -1.403 174.588 176.300 -0.514 0.000 1.144 71 D CA -1.000 52.755 54.000 -0.408 0.000 0.869 71 D CB 0.916 41.621 40.800 -0.159 0.000 1.160 71 D HN 0.149 nan 8.370 nan 0.000 0.484 72 P HA -0.145 nan 4.420 nan 0.000 0.216 72 P C 0.735 177.886 177.300 -0.248 0.000 1.157 72 P CA 0.856 63.674 63.100 -0.470 0.000 0.880 72 P CB 0.139 31.509 31.700 -0.551 0.000 0.791 76 L N 1.464 122.785 121.223 0.163 0.000 2.072 76 L HA -0.039 4.300 4.340 -0.001 0.000 0.205 76 L C 2.817 179.780 176.870 0.154 0.000 1.079 76 L CA 1.782 56.734 54.840 0.186 0.000 0.752 76 L CB -0.478 41.643 42.059 0.104 0.000 0.906 76 L HN 0.367 nan 8.230 nan 0.000 0.436 77 A N -0.051 122.825 122.820 0.094 0.000 1.877 77 A HA -0.284 4.036 4.320 -0.001 0.000 0.216 77 A C 2.028 179.655 177.584 0.072 0.000 1.186 77 A CA 2.086 54.157 52.037 0.058 0.000 0.620 77 A CB -0.631 18.390 19.000 0.036 0.000 0.822 77 A HN 0.396 nan 8.150 nan 0.000 0.443 78 D N -1.611 118.874 120.400 0.141 0.000 2.104 78 D HA -0.212 4.427 4.640 -0.001 0.000 0.194 78 D C 1.752 178.147 176.300 0.157 0.000 0.994 78 D CA 1.718 55.839 54.000 0.202 0.000 0.830 78 D CB -0.395 40.605 40.800 0.334 0.000 0.959 78 D HN 0.491 nan 8.370 nan 0.000 0.452 79 Y N 1.246 121.543 120.300 -0.004 0.000 2.181 79 Y HA -0.099 4.451 4.550 -0.001 0.000 0.288 79 Y C 1.317 176.996 175.900 -0.367 0.000 1.146 79 Y CA 1.224 59.063 58.100 -0.434 0.000 1.164 79 Y CB -0.444 37.804 38.460 -0.353 0.000 0.982 79 Y HN -0.159 nan 8.280 nan 0.000 0.515 83 Q N 1.356 120.461 119.800 -1.158 0.000 2.197 83 Q HA -0.135 4.205 4.340 -0.001 0.000 0.207 83 Q C 0.672 176.232 176.000 -0.733 0.000 0.984 83 Q CA 2.165 57.066 55.803 -1.503 0.000 0.869 83 Q CB -0.416 27.399 28.738 -1.539 0.000 0.906 83 Q HN 0.345 nan 8.270 nan 0.000 0.426 84 N N -0.068 118.359 118.700 -0.456 0.000 2.236 84 N HA 0.072 4.812 4.740 -0.001 0.000 0.196 84 N C -0.434 174.998 175.510 -0.131 0.000 1.114 84 N CA -0.288 52.622 53.050 -0.233 0.000 0.859 84 N CB 0.488 38.859 38.487 -0.193 0.000 0.982 84 N HN 0.268 nan 8.380 nan 0.000 0.493 85 Q N 0.940 120.668 119.800 -0.120 0.000 2.394 85 Q HA 0.147 4.486 4.340 -0.001 0.000 0.248 85 Q C 0.178 176.199 176.000 0.036 0.000 0.992 85 Q CA -0.278 55.510 55.803 -0.026 0.000 0.888 85 Q CB 0.911 29.651 28.738 0.004 0.000 1.257 85 Q HN 0.210 nan 8.270 nan 0.000 0.462 86 S N 0.407 116.126 115.700 0.031 0.000 2.516 86 S HA 0.322 4.791 4.470 -0.001 0.000 0.282 86 S C 0.907 175.544 174.600 0.062 0.000 1.286 86 S CA 0.066 58.289 58.200 0.038 0.000 1.066 86 S CB 0.422 63.633 63.200 0.019 0.000 0.884 86 S HN 0.984 nan 8.310 nan 0.000 0.491 87 G N 2.752 111.591 108.800 0.065 0.000 2.160 87 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.251 87 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.251 87 G C -0.169 174.781 174.900 0.083 0.000 1.008 87 G CA 0.079 45.210 45.100 0.051 0.000 0.724 87 G HN 1.159 nan 8.290 nan 0.000 0.514 88 F N 1.311 121.258 119.950 -0.003 0.000 2.578 88 F HA 0.462 4.988 4.527 -0.000 0.000 0.376 88 F C 0.348 176.169 175.800 0.034 0.000 1.085 88 F CA -0.030 57.980 58.000 0.016 0.000 1.260 88 F CB 0.747 39.733 39.000 -0.024 0.000 1.095 88 F HN 0.085 nan 8.300 nan 0.000 0.573 89 D N 6.224 126.168 120.400 -0.761 0.000 2.441 89 D HA 0.144 4.783 4.640 -0.001 0.000 0.231 89 D C 0.635 176.400 176.300 -0.892 0.000 1.073 89 D CA -0.477 53.161 54.000 -0.602 0.000 0.850 89 D CB 1.261 41.914 40.800 -0.244 0.000 1.062 89 D HN 0.593 nan 8.370 nan 0.000 0.524 90 L N 4.779 125.588 121.223 -0.689 0.000 2.012 90 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 90 L C 2.203 179.012 176.870 -0.101 0.000 1.073 90 L CA 1.819 56.495 54.840 -0.274 0.000 0.748 90 L CB -0.377 41.691 42.059 0.014 0.000 0.891 90 L HN 0.503 nan 8.230 nan 0.000 0.431 91 R N -1.643 118.776 120.500 -0.135 0.000 2.091 91 R HA -0.248 4.091 4.340 -0.001 0.000 0.238 91 R C 2.565 178.867 176.300 0.002 0.000 1.136 91 R CA 1.801 57.841 56.100 -0.099 0.000 0.959 91 R CB -0.603 29.620 30.300 -0.127 0.000 0.856 91 R HN 0.642 nan 8.270 nan 0.000 0.437 92 H N -0.625 118.398 119.070 -0.079 0.000 2.357 92 H HA -0.180 4.375 4.556 -0.001 0.000 0.301 92 H C 1.853 177.213 175.328 0.053 0.000 1.082 92 H CA 1.878 57.911 56.048 -0.024 0.000 1.342 92 H CB -0.224 29.505 29.762 -0.056 0.000 1.389 92 H HN 0.276 nan 8.280 nan 0.000 0.511 93 F N 1.100 120.991 119.950 -0.098 0.000 2.161 93 F HA -0.203 4.323 4.527 -0.001 0.000 0.300 93 F C 2.361 178.218 175.800 0.096 0.000 1.089 93 F CA 1.327 59.345 58.000 0.030 0.000 1.282 93 F CB -0.435 38.715 39.000 0.249 0.000 1.010 93 F HN -0.043 nan 8.300 nan 0.000 0.485 94 V N 0.635 120.659 119.914 0.184 0.000 2.358 94 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 94 V C 2.100 178.318 176.094 0.207 0.000 1.047 94 V CA 1.999 64.438 62.300 0.231 0.000 1.035 94 V CB -0.779 31.096 31.823 0.086 0.000 0.658 94 V HN 0.349 nan 8.190 nan 0.000 0.452 95 N N 0.224 118.960 118.700 0.060 0.000 2.223 95 N HA -0.116 4.624 4.740 -0.001 0.000 0.185 95 N C 1.683 177.161 175.510 -0.053 0.000 1.016 95 N CA 1.219 54.287 53.050 0.031 0.000 0.863 95 N CB -0.338 38.146 38.487 -0.005 0.000 0.983 95 N HN 0.367 nan 8.380 nan 0.000 0.429 96 V N 1.385 121.181 119.914 -0.197 0.000 2.591 96 V HA -0.023 4.096 4.120 -0.001 0.000 0.249 96 V C 1.491 177.449 176.094 -0.227 0.000 1.053 96 V CA 1.119 63.273 62.300 -0.244 0.000 1.068 96 V CB -0.197 31.401 31.823 -0.375 0.000 0.689 96 V HN 0.347 nan 8.190 nan 0.000 0.462 97 N N -1.263 117.288 118.700 -0.247 0.000 2.254 97 N HA 0.190 4.930 4.740 -0.001 0.000 0.190 97 N C -0.422 174.757 175.510 -0.550 0.000 1.107 97 N CA 0.294 53.091 53.050 -0.421 0.000 0.869 97 N CB 0.839 38.937 38.487 -0.648 0.000 0.983 97 N HN 0.376 nan 8.380 nan 0.000 0.487 98 F N -0.005 119.913 119.950 -0.053 0.000 2.578 98 F HA 0.280 4.806 4.527 -0.001 0.000 0.311 98 F C -0.009 175.790 175.800 -0.001 0.000 1.094 98 F CA -0.836 57.167 58.000 0.005 0.000 0.923 98 F CB 1.801 40.865 39.000 0.106 0.000 1.230 98 F HN -0.381 nan 8.300 nan 0.000 0.450 99 T N 4.352 119.003 114.554 0.161 0.000 2.744 99 T HA 0.584 4.933 4.350 -0.001 0.000 0.291 99 T C -0.172 174.574 174.700 0.076 0.000 0.957 99 T CA -0.446 61.708 62.100 0.089 0.000 1.002 99 T CB 0.333 69.226 68.868 0.041 0.000 0.919 99 T HN 0.269 nan 8.240 nan 0.000 0.468 100 L N 5.121 126.364 121.223 0.034 0.000 2.379 100 L HA 0.491 4.831 4.340 -0.001 0.000 0.269 100 L C -1.213 175.625 176.870 -0.053 0.000 1.084 100 L CA -2.013 52.796 54.840 -0.052 0.000 0.802 100 L CB 0.053 42.034 42.059 -0.130 0.000 1.175 100 L HN 0.448 nan 8.230 nan 0.000 0.448 114 S N 1.111 116.881 115.700 0.116 0.000 2.608 114 S HA 0.251 4.721 4.470 -0.001 0.000 0.261 114 S C 0.947 175.525 174.600 -0.036 0.000 1.314 114 S CA -0.394 57.856 58.200 0.083 0.000 0.992 114 S CB 0.898 64.117 63.200 0.030 0.000 0.935 114 S HN 0.757 nan 8.310 nan 0.000 0.564 115 L N 1.053 122.152 121.223 -0.207 0.000 2.013 115 L HA -0.095 4.245 4.340 -0.001 0.000 0.212 115 L C 2.796 179.494 176.870 -0.285 0.000 1.073 115 L CA 2.130 56.645 54.840 -0.541 0.000 0.753 115 L CB -0.890 40.928 42.059 -0.403 0.000 0.890 115 L HN 0.936 nan 8.230 nan 0.000 0.432 116 R N -0.620 119.793 120.500 -0.145 0.000 2.081 116 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 116 R C 2.215 178.477 176.300 -0.064 0.000 1.131 116 R CA 1.822 57.870 56.100 -0.087 0.000 0.960 116 R CB -0.266 30.008 30.300 -0.044 0.000 0.856 116 R HN 0.527 nan 8.270 nan 0.000 0.436 117 E N -1.037 119.143 120.200 -0.033 0.000 2.110 117 E HA -0.249 4.100 4.350 -0.001 0.000 0.193 117 E C 1.859 178.443 176.600 -0.028 0.000 0.988 117 E CA 1.495 57.890 56.400 -0.008 0.000 0.804 117 E CB -0.143 29.574 29.700 0.029 0.000 0.745 117 E HN 0.499 nan 8.360 nan 0.000 0.458 118 H N 0.633 119.625 119.070 -0.129 0.000 2.321 118 H HA -0.078 4.477 4.556 -0.001 0.000 0.300 118 H C 1.952 177.140 175.328 -0.233 0.000 1.087 118 H CA 1.753 57.719 56.048 -0.137 0.000 1.319 118 H CB -0.079 29.592 29.762 -0.152 0.000 1.379 118 H HN 0.061 nan 8.280 nan 0.000 0.501 119 I N 0.020 120.414 120.570 -0.294 0.000 2.179 119 I HA -0.247 3.923 4.170 -0.001 0.000 0.242 119 I C 2.184 177.888 176.117 -0.687 0.000 1.088 119 I CA 1.911 62.905 61.300 -0.509 0.000 1.357 119 I CB -0.289 37.497 38.000 -0.356 0.000 1.051 119 I HN 0.390 nan 8.210 nan 0.000 0.409 120 D N 0.668 120.874 120.400 -0.324 0.000 2.144 120 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 120 D C 2.182 178.399 176.300 -0.138 0.000 0.984 120 D CA 1.438 55.369 54.000 -0.115 0.000 0.834 120 D CB -0.137 40.711 40.800 0.080 0.000 0.955 120 D HN 0.289 nan 8.370 nan 0.000 0.465 121 G N -0.345 108.340 108.800 -0.193 0.000 2.534 121 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.217 121 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.217 121 G C 1.564 176.318 174.900 -0.244 0.000 1.128 121 G CA 0.084 45.085 45.100 -0.165 0.000 0.784 121 G HN 0.300 nan 8.290 nan 0.000 0.542 122 L N -1.160 119.801 121.223 -0.436 0.000 2.179 122 L HA 0.083 4.422 4.340 -0.001 0.000 0.208 122 L C 2.597 179.314 176.870 -0.255 0.000 1.096 122 L CA 0.416 55.002 54.840 -0.423 0.000 0.779 122 L CB -0.217 41.488 42.059 -0.591 0.000 0.922 122 L HN 0.387 nan 8.230 nan 0.000 0.443 123 W N 0.592 121.797 121.300 -0.157 0.000 2.304 123 W HA -0.224 4.435 4.660 -0.001 0.000 0.315 123 W C -0.312 176.109 176.519 -0.164 0.000 1.233 123 W CA 0.427 57.666 57.345 -0.177 0.000 1.261 123 W CB -1.875 27.431 29.460 -0.256 0.000 1.150 123 W HN 0.155 nan 8.180 nan 0.000 0.494 124 P HA -0.166 nan 4.420 nan 0.000 0.217 124 P C 1.538 178.823 177.300 -0.025 0.000 1.150 124 P CA 1.588 64.687 63.100 -0.002 0.000 0.832 124 P CB -0.244 31.447 31.700 -0.015 0.000 0.787 125 V N -0.681 119.210 119.914 -0.039 0.000 2.515 125 V HA -0.163 3.956 4.120 -0.001 0.000 0.250 125 V C 2.187 178.259 176.094 -0.037 0.000 1.058 125 V CA 1.503 63.775 62.300 -0.047 0.000 1.064 125 V CB -1.037 30.745 31.823 -0.067 0.000 0.675 125 V HN 0.104 nan 8.190 nan 0.000 0.461 126 L N -0.713 120.500 121.223 -0.017 0.000 2.592 126 L HA 0.105 4.444 4.340 -0.001 0.000 0.227 126 L C 0.745 177.605 176.870 -0.016 0.000 1.127 126 L CA 0.184 55.025 54.840 0.002 0.000 0.884 126 L CB -0.247 41.836 42.059 0.040 0.000 1.065 126 L HN 0.251 nan 8.230 nan 0.000 0.457 127 T N 1.692 116.217 114.554 -0.048 0.000 2.817 127 T HA 0.352 4.702 4.350 -0.001 0.000 0.293 127 T C 0.221 174.785 174.700 -0.227 0.000 0.964 127 T CA -0.326 61.696 62.100 -0.131 0.000 1.085 127 T CB 1.282 70.088 68.868 -0.103 0.000 0.921 127 T HN 0.059 nan 8.240 nan 0.000 0.502 128 R N 1.508 121.735 120.500 -0.455 0.000 2.740 128 R HA 0.618 4.957 4.340 -0.001 0.000 0.282 128 R C -0.710 175.201 176.300 -0.649 0.000 0.969 128 R CA -0.663 55.101 56.100 -0.560 0.000 0.918 128 R CB 2.162 32.019 30.300 -0.737 0.000 1.175 128 R HN 0.606 nan 8.270 nan 0.000 0.464 129 S N 0.457 115.945 115.700 -0.353 0.000 2.774 129 S HA 0.262 4.732 4.470 -0.001 0.000 0.297 129 S C -0.665 173.881 174.600 -0.089 0.000 1.143 129 S CA -0.450 57.629 58.200 -0.203 0.000 1.090 129 S CB 0.681 63.805 63.200 -0.127 0.000 1.019 129 S HN 0.627 nan 8.310 nan 0.000 0.482 130 T N 1.813 116.382 114.554 0.025 0.000 3.410 130 T HA 0.434 4.783 4.350 -0.001 0.000 0.328 130 T C 0.467 175.187 174.700 0.033 0.000 1.567 130 T CA -0.587 61.544 62.100 0.051 0.000 1.626 130 T CB 0.535 69.465 68.868 0.102 0.000 0.939 130 T HN 0.596 nan 8.240 nan 0.000 0.656 131 E N 1.824 122.018 120.200 -0.011 0.000 2.150 131 E HA 0.019 4.369 4.350 -0.001 0.000 0.193 131 E C 0.528 177.099 176.600 -0.047 0.000 0.985 131 E CA 0.641 57.015 56.400 -0.042 0.000 0.814 131 E CB 0.195 29.866 29.700 -0.049 0.000 0.752 131 E HN 0.624 nan 8.360 nan 0.000 0.466 132 N N -0.188 118.489 118.700 -0.038 0.000 2.328 132 N HA 0.253 4.992 4.740 -0.001 0.000 0.299 132 N C -0.870 174.616 175.510 -0.039 0.000 1.179 132 N CA -0.241 52.782 53.050 -0.044 0.000 0.793 132 N CB 2.142 40.601 38.487 -0.047 0.000 1.366 132 N HN -0.162 nan 8.380 nan 0.000 0.493 133 T N -0.799 113.723 114.554 -0.052 0.000 2.909 133 T HA 0.480 4.829 4.350 -0.001 0.000 0.299 133 T C -0.544 174.112 174.700 -0.073 0.000 1.073 133 T CA -0.430 61.640 62.100 -0.051 0.000 0.999 133 T CB 1.011 69.850 68.868 -0.049 0.000 1.098 133 T HN 0.609 nan 8.240 nan 0.000 0.477 134 E N 1.311 121.475 120.200 -0.061 0.000 2.438 134 E HA 0.480 4.830 4.350 -0.001 0.000 0.261 134 E C 0.521 177.038 176.600 -0.140 0.000 1.103 134 E CA 0.184 56.538 56.400 -0.076 0.000 0.959 134 E CB -0.358 29.323 29.700 -0.033 0.000 0.958 134 E HN 1.067 nan 8.360 nan 0.000 0.447 135 K N 0.324 120.590 120.400 -0.223 0.000 2.412 135 K HA 0.346 4.665 4.320 -0.001 0.000 0.281 135 K C 0.465 176.832 176.600 -0.387 0.000 1.027 135 K CA 0.433 56.399 56.287 -0.535 0.000 0.989 135 K CB -1.015 31.036 32.500 -0.749 0.000 0.935 135 K HN 1.364 nan 8.250 nan 0.000 0.475 136 W N -0.949 120.328 121.300 -0.038 0.000 2.303 136 W HA -0.196 4.463 4.660 -0.001 0.000 0.267 136 W C 0.262 176.755 176.519 -0.043 0.000 1.054 136 W CA 0.142 57.463 57.345 -0.041 0.000 0.501 136 W CB -1.957 27.478 29.460 -0.043 0.000 2.076 136 W HN 0.858 nan 8.180 nan 0.000 1.317 137 D N 1.123 121.568 120.400 0.076 0.000 2.414 137 D HA 0.184 4.824 4.640 -0.001 0.000 0.242 137 D C 1.485 177.785 176.300 0.001 0.000 1.129 137 D CA 1.092 55.111 54.000 0.031 0.000 0.885 137 D CB 1.311 42.106 40.800 -0.008 0.000 1.198 137 D HN 0.052 nan 8.370 nan 0.000 0.437 138 S N 3.082 118.772 115.700 -0.016 0.000 2.453 138 S HA -0.098 4.371 4.470 -0.001 0.000 0.231 138 S C 1.114 175.619 174.600 -0.158 0.000 1.005 138 S CA -0.276 57.878 58.200 -0.076 0.000 0.949 138 S CB -0.079 63.111 63.200 -0.016 0.000 0.774 138 S HN 0.427 nan 8.310 nan 0.000 0.510 139 L N 2.761 123.923 121.223 -0.101 0.000 2.462 139 L HA 0.340 4.679 4.340 -0.001 0.000 0.272 139 L C -0.536 176.273 176.870 -0.101 0.000 1.166 139 L CA 0.029 54.806 54.840 -0.105 0.000 0.880 139 L CB 0.148 42.186 42.059 -0.035 0.000 1.142 139 L HN 0.284 nan 8.230 nan 0.000 0.473 140 L N 7.522 128.667 121.223 -0.131 0.000 2.312 140 L HA 0.498 4.837 4.340 -0.001 0.000 0.281 140 L C -1.988 174.848 176.870 -0.056 0.000 1.070 140 L CA -2.029 52.761 54.840 -0.084 0.000 0.805 140 L CB 0.906 42.902 42.059 -0.105 0.000 1.174 140 L HN 0.527 nan 8.230 nan 0.000 0.434 141 P HA 0.304 nan 4.420 nan 0.000 0.275 141 P C -0.992 176.265 177.300 -0.071 0.000 1.228 141 P CA -0.149 62.932 63.100 -0.032 0.000 0.786 141 P CB 0.970 32.651 31.700 -0.033 0.000 0.927 142 L N 3.837 124.992 121.223 -0.113 0.000 2.401 142 L HA 0.377 4.717 4.340 -0.001 0.000 0.266 142 L C -1.424 175.319 176.870 -0.211 0.000 0.991 142 L CA -2.130 52.577 54.840 -0.221 0.000 0.818 142 L CB 2.890 44.808 42.059 -0.235 0.000 1.321 142 L HN 0.182 nan 8.230 nan 0.000 0.413 143 P HA -0.067 nan 4.420 nan 0.000 0.220 143 P C -0.158 177.082 177.300 -0.102 0.000 1.148 143 P CA 1.234 64.193 63.100 -0.235 0.000 0.803 143 P CB 0.495 32.025 31.700 -0.283 0.000 0.782 144 E N -0.767 119.396 120.200 -0.061 0.000 2.359 144 E HA 0.449 4.799 4.350 -0.001 0.000 0.266 144 E C -2.680 173.950 176.600 0.051 0.000 0.920 144 E CA -2.900 53.495 56.400 -0.007 0.000 0.788 144 E CB 0.469 30.170 29.700 0.001 0.000 1.279 144 E HN -0.058 nan 8.360 nan 0.000 0.438 145 P HA 0.052 nan 4.420 nan 0.000 0.267 145 P C -1.021 176.291 177.300 0.021 0.000 1.200 145 P CA 0.426 63.491 63.100 -0.057 0.000 0.772 145 P CB 0.027 31.672 31.700 -0.093 0.000 0.855 146 Y N -1.355 118.899 120.300 -0.077 0.000 2.588 146 Y HA 0.690 5.240 4.550 -0.001 0.000 0.343 146 Y C -1.307 174.567 175.900 -0.044 0.000 1.065 146 Y CA -1.657 56.397 58.100 -0.077 0.000 1.038 146 Y CB 0.605 38.997 38.460 -0.113 0.000 1.297 146 Y HN -0.005 nan 8.280 nan 0.000 0.467 147 V N 3.583 123.579 119.914 0.137 0.000 2.439 147 V HA 0.585 4.705 4.120 -0.001 0.000 0.282 147 V C 0.157 176.365 176.094 0.189 0.000 1.039 147 V CA -0.671 61.685 62.300 0.094 0.000 0.913 147 V CB 1.106 32.972 31.823 0.072 0.000 0.983 147 V HN 0.856 nan 8.190 nan 0.000 0.460 148 V N 3.225 123.220 119.914 0.136 0.000 2.834 148 V HA 0.554 4.674 4.120 -0.001 0.000 0.313 148 V C -1.958 174.128 176.094 -0.012 0.000 1.060 148 V CA -1.799 60.596 62.300 0.159 0.000 0.989 148 V CB 1.399 33.335 31.823 0.189 0.000 1.041 148 V HN 0.601 nan 8.190 nan 0.000 0.459 149 P HA 0.222 nan 4.420 nan 0.000 0.215 149 P C 0.674 177.611 177.300 -0.606 0.000 1.157 149 P CA 1.945 64.637 63.100 -0.679 0.000 0.863 149 P CB -0.148 30.949 31.700 -1.006 0.000 0.787 150 G N -3.758 104.958 108.800 -0.140 0.000 2.340 150 G HA2 0.398 4.358 3.960 -0.001 0.000 0.527 150 G HA3 0.398 4.358 3.960 -0.001 0.000 0.527 150 G C 0.103 175.120 174.900 0.194 0.000 1.381 150 G CA -0.204 44.921 45.100 0.041 0.000 1.001 150 G HN 0.449 nan 8.290 nan 0.000 0.626 151 G N 0.630 109.504 108.800 0.123 0.000 2.583 151 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.292 151 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.292 151 G C 1.528 176.393 174.900 -0.059 0.000 1.203 151 G CA 2.041 47.168 45.100 0.046 0.000 0.987 151 G HN 2.254 nan 8.290 nan 0.000 0.554 152 R N 0.180 120.523 120.500 -0.262 0.000 2.285 152 R HA 0.130 4.470 4.340 -0.001 0.000 0.213 152 R C 0.662 176.750 176.300 -0.354 0.000 1.068 152 R CA 1.335 57.212 56.100 -0.373 0.000 1.004 152 R CB -0.270 29.694 30.300 -0.559 0.000 0.873 152 R HN 0.312 nan 8.270 nan 0.000 0.467 153 F N 3.381 123.385 119.950 0.091 0.000 2.515 153 F HA 0.292 4.819 4.527 -0.000 0.000 0.353 153 F C 0.632 176.546 175.800 0.190 0.000 1.213 153 F CA -1.030 57.074 58.000 0.172 0.000 1.194 153 F CB 0.734 39.741 39.000 0.010 0.000 1.488 153 F HN 0.008 nan 8.300 nan 0.000 0.619 154 R N 1.565 122.257 120.500 0.320 0.000 2.831 154 R HA 0.297 4.636 4.340 -0.001 0.000 0.337 154 R C -0.540 175.916 176.300 0.259 0.000 1.200 154 R CA -0.260 55.973 56.100 0.223 0.000 1.088 154 R CB -0.129 30.247 30.300 0.125 0.000 1.397 154 R HN 0.432 nan 8.270 nan 0.000 0.581 155 E N -0.476 119.929 120.200 0.342 0.000 2.430 155 E HA 0.153 4.503 4.350 -0.001 0.000 0.279 155 E C -1.149 175.562 176.600 0.184 0.000 1.003 155 E CA -1.035 55.498 56.400 0.222 0.000 0.801 155 E CB 1.289 31.018 29.700 0.049 0.000 1.313 155 E HN -0.080 nan 8.360 nan 0.000 0.459 156 V N 1.480 121.358 119.914 -0.059 0.000 2.715 156 V HA 0.202 4.322 4.120 -0.001 0.000 0.299 156 V C -1.100 174.907 176.094 -0.146 0.000 1.054 156 V CA 0.165 62.444 62.300 -0.035 0.000 1.077 156 V CB -0.174 31.452 31.823 -0.328 0.000 0.972 156 V HN 0.552 nan 8.190 nan 0.000 0.484 157 Y N 5.572 125.953 120.300 0.134 0.000 2.446 157 Y HA 0.340 4.889 4.550 -0.001 0.000 0.338 157 Y C 0.451 176.597 175.900 0.411 0.000 1.055 157 Y CA -0.309 57.891 58.100 0.166 0.000 1.101 157 Y CB 1.077 39.535 38.460 -0.003 0.000 1.221 157 Y HN 0.679 nan 8.280 nan 0.000 0.460 158 Y N 2.918 123.448 120.300 0.383 0.000 2.090 158 Y HA -0.241 4.308 4.550 -0.001 0.000 0.274 158 Y C 2.048 178.163 175.900 0.358 0.000 1.110 158 Y CA 1.950 60.243 58.100 0.322 0.000 1.092 158 Y CB -0.834 37.793 38.460 0.277 0.000 0.992 158 Y HN 0.809 nan 8.280 nan 0.000 0.479 159 W N 1.413 122.844 121.300 0.217 0.000 2.402 159 W HA -0.063 4.597 4.660 -0.001 0.000 0.286 159 W C 1.395 178.120 176.519 0.344 0.000 1.221 159 W CA 1.139 58.549 57.345 0.109 0.000 1.257 159 W CB -1.519 28.034 29.460 0.155 0.000 1.120 159 W HN 0.154 nan 8.180 nan 0.000 0.551 160 D N 1.475 122.017 120.400 0.235 0.000 2.149 160 D HA -0.216 4.423 4.640 -0.001 0.000 0.194 160 D C 2.322 178.784 176.300 0.270 0.000 1.001 160 D CA 3.030 57.109 54.000 0.132 0.000 0.849 160 D CB -0.562 40.065 40.800 -0.288 0.000 0.939 160 D HN 0.070 nan 8.370 nan 0.000 0.449 161 S N -0.744 115.129 115.700 0.289 0.000 2.419 161 S HA -0.174 4.296 4.470 -0.001 0.000 0.233 161 S C 1.658 176.353 174.600 0.158 0.000 1.016 161 S CA 0.496 58.864 58.200 0.280 0.000 0.974 161 S CB -0.367 63.151 63.200 0.530 0.000 0.786 161 S HN 0.377 nan 8.310 nan 0.000 0.492 162 Y N 1.625 121.896 120.300 -0.048 0.000 2.145 162 Y HA -0.151 4.398 4.550 -0.001 0.000 0.286 162 Y C 1.627 177.324 175.900 -0.340 0.000 1.145 162 Y CA 1.353 59.301 58.100 -0.254 0.000 1.148 162 Y CB -0.525 37.634 38.460 -0.501 0.000 0.981 162 Y HN 0.216 nan 8.280 nan 0.000 0.507 163 F N -0.070 119.819 119.950 -0.101 0.000 2.234 163 F HA -0.066 4.461 4.527 -0.001 0.000 0.299 163 F C 1.700 177.413 175.800 -0.145 0.000 1.087 163 F CA 1.093 58.984 58.000 -0.181 0.000 1.340 163 F CB -1.311 37.687 39.000 -0.003 0.000 1.031 163 F HN -0.175 nan 8.300 nan 0.000 0.500 167 G N 0.819 109.456 108.800 -0.271 0.000 2.394 167 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.214 167 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.214 167 G C 1.337 176.097 174.900 -0.233 0.000 1.176 167 G CA 0.864 45.901 45.100 -0.105 0.000 0.786 167 G HN 0.114 nan 8.290 nan 0.000 0.533 168 L N 0.919 121.835 121.223 -0.510 0.000 2.012 168 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 168 L C 3.424 179.931 176.870 -0.606 0.000 1.073 168 L CA 1.243 55.709 54.840 -0.623 0.000 0.748 168 L CB -0.508 41.122 42.059 -0.715 0.000 0.891 168 L HN 0.292 nan 8.230 nan 0.000 0.431 169 A N -0.316 122.028 122.820 -0.794 0.000 1.940 169 A HA -0.259 4.061 4.320 -0.001 0.000 0.219 169 A C 2.216 179.314 177.584 -0.811 0.000 1.176 169 A CA 1.992 53.236 52.037 -1.321 0.000 0.631 169 A CB -0.467 17.790 19.000 -1.238 0.000 0.814 169 A HN 0.382 nan 8.150 nan 0.000 0.446 170 E N 0.263 120.202 120.200 -0.435 0.000 2.152 170 E HA -0.036 4.314 4.350 -0.001 0.000 0.192 170 E C 1.834 178.330 176.600 -0.174 0.000 0.983 170 E CA 1.331 57.604 56.400 -0.213 0.000 0.818 170 E CB -0.269 29.347 29.700 -0.141 0.000 0.758 170 E HN 0.453 nan 8.360 nan 0.000 0.467 171 S N -1.020 114.556 115.700 -0.206 0.000 2.603 171 S HA 0.210 4.680 4.470 -0.001 0.000 0.220 171 S C 1.209 175.570 174.600 -0.398 0.000 0.967 171 S CA 0.560 58.649 58.200 -0.184 0.000 0.920 171 S CB 0.172 63.386 63.200 0.023 0.000 0.773 171 S HN 0.523 nan 8.310 nan 0.000 0.529 172 G N 1.852 110.397 108.800 -0.424 0.000 2.148 172 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.254 172 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.254 172 G C 0.007 174.652 174.900 -0.425 0.000 0.981 172 G CA -0.037 44.849 45.100 -0.357 0.000 0.670 172 G HN 0.634 nan 8.290 nan 0.000 0.528 173 H N -0.764 118.073 119.070 -0.387 0.000 2.983 173 H HA 0.249 4.805 4.556 -0.001 0.000 0.222 173 H C 1.221 176.340 175.328 -0.348 0.000 1.828 173 H CA -0.385 55.475 56.048 -0.314 0.000 1.309 173 H CB -0.519 29.015 29.762 -0.381 0.000 1.644 173 H HN 0.674 nan 8.280 nan 0.000 0.561 174 W N 1.153 122.362 121.300 -0.152 0.000 2.465 174 W HA -0.152 4.507 4.660 -0.001 0.000 0.268 174 W C 2.009 178.494 176.519 -0.057 0.000 1.242 174 W CA 0.749 57.986 57.345 -0.181 0.000 1.248 174 W CB 0.287 29.482 29.460 -0.442 0.000 1.118 174 W HN 0.464 nan 8.180 nan 0.000 0.587 175 D N 0.234 120.736 120.400 0.171 0.000 2.117 175 D HA -0.153 4.486 4.640 -0.001 0.000 0.197 175 D C 1.789 178.131 176.300 0.069 0.000 0.987 175 D CA 1.459 55.533 54.000 0.124 0.000 0.829 175 D CB -0.986 39.871 40.800 0.095 0.000 0.961 175 D HN 0.012 nan 8.370 nan 0.000 0.460 176 K N 0.160 120.562 120.400 0.003 0.000 2.097 176 K HA 0.036 4.355 4.320 -0.001 0.000 0.205 176 K C 2.577 179.152 176.600 -0.040 0.000 1.050 176 K CA 0.742 56.992 56.287 -0.060 0.000 0.938 176 K CB -0.953 31.435 32.500 -0.187 0.000 0.718 176 K HN 0.243 nan 8.250 nan 0.000 0.442 177 V N 1.173 121.061 119.914 -0.042 0.000 2.295 177 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 177 V C 2.649 178.816 176.094 0.122 0.000 1.049 177 V CA 2.022 64.327 62.300 0.009 0.000 1.024 177 V CB -1.129 30.683 31.823 -0.018 0.000 0.648 177 V HN 0.516 nan 8.190 nan 0.000 0.447 178 A N -0.460 122.466 122.820 0.177 0.000 1.917 178 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 178 A C 1.300 178.972 177.584 0.146 0.000 1.182 178 A CA 1.629 53.778 52.037 0.187 0.000 0.633 178 A CB -0.613 18.507 19.000 0.200 0.000 0.819 178 A HN 0.551 nan 8.150 nan 0.000 0.448 182 A N 1.044 123.932 122.820 0.113 0.000 1.908 182 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 182 A C 1.795 179.449 177.584 0.117 0.000 1.181 182 A CA 2.488 54.638 52.037 0.188 0.000 0.627 182 A CB -0.631 18.485 19.000 0.192 0.000 0.818 182 A HN 0.606 nan 8.150 nan 0.000 0.445 183 N N -0.594 118.111 118.700 0.007 0.000 2.069 183 N HA -0.145 4.595 4.740 -0.001 0.000 0.191 183 N C 1.374 176.773 175.510 -0.186 0.000 1.031 183 N CA 1.596 54.554 53.050 -0.155 0.000 0.852 183 N CB -0.625 37.652 38.487 -0.350 0.000 1.018 183 N HN 0.498 nan 8.380 nan 0.000 0.423 184 F N 1.243 121.200 119.950 0.011 0.000 2.186 184 F HA 0.023 4.549 4.527 -0.001 0.000 0.299 184 F C 2.384 178.004 175.800 -0.299 0.000 1.090 184 F CA 0.757 58.687 58.000 -0.117 0.000 1.307 184 F CB -0.813 38.197 39.000 0.018 0.000 1.019 184 F HN 0.003 nan 8.300 nan 0.000 0.489 185 A N -0.550 122.286 122.820 0.026 0.000 1.908 185 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 185 A C 2.012 179.593 177.584 -0.004 0.000 1.181 185 A CA 2.183 54.219 52.037 -0.000 0.000 0.627 185 A CB -1.321 17.893 19.000 0.356 0.000 0.818 185 A HN 0.536 nan 8.150 nan 0.000 0.445 186 H N -0.204 118.837 119.070 -0.049 0.000 2.352 186 H HA -0.099 4.456 4.556 -0.001 0.000 0.299 186 H C 1.929 177.138 175.328 -0.199 0.000 1.097 186 H CA 2.084 58.069 56.048 -0.106 0.000 1.311 186 H CB -0.087 29.614 29.762 -0.102 0.000 1.377 186 H HN 0.613 nan 8.280 nan 0.000 0.504 187 E N -0.030 120.055 120.200 -0.192 0.000 2.072 187 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 187 E C 2.367 178.787 176.600 -0.299 0.000 0.985 187 E CA 1.152 57.421 56.400 -0.219 0.000 0.801 187 E CB 0.018 29.689 29.700 -0.048 0.000 0.750 187 E HN 0.554 nan 8.360 nan 0.000 0.452 188 I N 1.671 122.069 120.570 -0.287 0.000 2.163 188 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 188 I C 1.911 177.888 176.117 -0.234 0.000 1.085 188 I CA 1.172 62.310 61.300 -0.269 0.000 1.347 188 I CB -0.195 37.623 38.000 -0.303 0.000 1.044 188 I HN 0.015 nan 8.210 nan 0.000 0.408 189 D N 0.102 120.351 120.400 -0.251 0.000 2.178 189 D HA -0.114 4.526 4.640 -0.001 0.000 0.202 189 D C 2.226 178.319 176.300 -0.344 0.000 0.974 189 D CA 1.429 55.290 54.000 -0.232 0.000 0.841 189 D CB -0.166 40.524 40.800 -0.183 0.000 0.953 189 D HN 0.306 nan 8.370 nan 0.000 0.478 190 T N -0.557 113.640 114.554 -0.595 0.000 2.851 190 T HA -0.081 4.269 4.350 -0.001 0.000 0.262 190 T C 1.316 175.554 174.700 -0.771 0.000 1.043 190 T CA 0.817 62.423 62.100 -0.824 0.000 1.140 190 T CB -0.125 67.946 68.868 -1.329 0.000 0.872 190 T HN 0.180 nan 8.240 nan 0.000 0.446 191 Y N 0.089 120.226 120.300 -0.273 0.000 2.442 191 Y HA 0.471 5.021 4.550 -0.001 0.000 0.250 191 Y C 1.992 177.795 175.900 -0.162 0.000 1.113 191 Y CA -0.424 57.524 58.100 -0.254 0.000 1.273 191 Y CB 0.019 38.225 38.460 -0.422 0.000 1.138 191 Y HN 0.313 nan 8.280 nan 0.000 0.522 192 G N 0.236 108.995 108.800 -0.068 0.000 2.199 192 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.254 192 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.254 192 G C 0.081 174.982 174.900 0.002 0.000 0.982 192 G CA 0.398 45.514 45.100 0.026 0.000 0.632 192 G HN 0.628 nan 8.290 nan 0.000 0.529 193 H N -1.817 117.088 119.070 -0.275 0.000 2.917 193 H HA 0.479 5.034 4.556 -0.001 0.000 0.299 193 H C -1.164 173.946 175.328 -0.364 0.000 1.418 193 H CA -1.073 54.661 56.048 -0.523 0.000 1.138 193 H CB 0.393 29.321 29.762 -1.390 0.000 1.830 193 H HN 0.215 nan 8.280 nan 0.000 0.514 194 I N 3.447 123.786 120.570 -0.386 0.000 2.301 194 I HA 0.191 4.360 4.170 -0.001 0.000 0.292 194 I C -2.139 173.842 176.117 -0.228 0.000 1.046 194 I CA -1.760 59.301 61.300 -0.398 0.000 1.282 194 I CB 1.349 38.881 38.000 -0.779 0.000 1.409 194 I HN 0.235 nan 8.210 nan 0.000 0.484 195 P HA 0.010 nan 4.420 nan 0.000 0.272 195 P C 0.367 177.666 177.300 -0.003 0.000 1.240 195 P CA -0.220 62.809 63.100 -0.118 0.000 0.791 195 P CB 0.746 32.293 31.700 -0.255 0.000 0.978 196 N N 0.454 119.160 118.700 0.011 0.000 2.096 196 N HA -0.151 4.589 4.740 -0.001 0.000 0.195 196 N C 0.775 176.071 175.510 -0.356 0.000 1.017 196 N CA 2.092 55.061 53.050 -0.135 0.000 0.870 196 N CB -0.426 37.843 38.487 -0.363 0.000 1.024 196 N HN 0.681 nan 8.380 nan 0.000 0.434 197 G N -1.224 107.314 108.800 -0.437 0.000 2.645 197 G HA2 0.183 4.142 3.960 -0.001 0.000 0.292 197 G HA3 0.183 4.142 3.960 -0.001 0.000 0.292 197 G C -1.177 173.625 174.900 -0.162 0.000 1.415 197 G CA -0.453 44.401 45.100 -0.410 0.000 0.785 197 G HN 0.356 nan 8.290 nan 0.000 0.483 198 N N 0.965 119.511 118.700 -0.256 0.000 3.254 198 N HA 0.141 4.880 4.740 -0.001 0.000 0.308 198 N C -0.292 175.051 175.510 -0.278 0.000 1.281 198 N CA -0.042 52.844 53.050 -0.273 0.000 1.212 198 N CB 0.258 38.541 38.487 -0.340 0.000 1.478 198 N HN 0.246 nan 8.380 nan 0.000 0.548 199 R N -0.139 120.152 120.500 -0.348 0.000 2.744 199 R HA 0.216 4.555 4.340 -0.001 0.000 0.279 199 R C 1.014 176.927 176.300 -0.645 0.000 0.977 199 R CA -0.502 55.197 56.100 -0.668 0.000 0.906 199 R CB 1.559 30.979 30.300 -1.466 0.000 1.197 199 R HN 0.399 nan 8.270 nan 0.000 0.463 200 S N 0.761 116.139 115.700 -0.537 0.000 2.419 200 S HA -0.189 4.280 4.470 -0.001 0.000 0.233 200 S C 1.457 175.894 174.600 -0.273 0.000 1.016 200 S CA 1.247 59.247 58.200 -0.334 0.000 0.974 200 S CB -0.486 62.602 63.200 -0.186 0.000 0.786 200 S HN 0.731 nan 8.310 nan 0.000 0.492 201 Y N -1.426 118.712 120.300 -0.270 0.000 2.471 201 Y HA 0.492 5.042 4.550 -0.001 0.000 0.286 201 Y C 0.860 176.671 175.900 -0.148 0.000 1.188 201 Y CA -0.967 56.991 58.100 -0.236 0.000 1.286 201 Y CB -0.675 37.621 38.460 -0.273 0.000 1.072 201 Y HN 0.145 nan 8.280 nan 0.000 0.517 202 Y N -0.269 119.953 120.300 -0.129 0.000 2.481 202 Y HA 0.319 4.869 4.550 -0.001 0.000 0.247 202 Y C 1.532 177.382 175.900 -0.084 0.000 1.151 202 Y CA -1.145 56.912 58.100 -0.071 0.000 1.238 202 Y CB -0.085 38.273 38.460 -0.170 0.000 1.179 202 Y HN 0.219 nan 8.280 nan 0.000 0.524 203 L N -0.187 121.034 121.223 -0.004 0.000 2.275 203 L HA -0.145 4.194 4.340 -0.001 0.000 0.215 203 L C 2.103 179.051 176.870 0.131 0.000 1.119 203 L CA 1.649 56.455 54.840 -0.056 0.000 0.790 203 L CB -0.348 41.597 42.059 -0.191 0.000 0.919 203 L HN 0.202 nan 8.230 nan 0.000 0.443 204 S N -0.204 115.565 115.700 0.114 0.000 2.603 204 S HA 0.055 4.524 4.470 -0.001 0.000 0.220 204 S C 0.704 175.356 174.600 0.087 0.000 0.967 204 S CA -0.533 57.725 58.200 0.097 0.000 0.920 204 S CB -0.169 63.064 63.200 0.056 0.000 0.773 204 S HN 0.518 nan 8.310 nan 0.000 0.529 205 R N -1.467 119.120 120.500 0.145 0.000 2.795 205 R HA 0.781 5.120 4.340 -0.001 0.000 0.268 205 R C -0.428 175.983 176.300 0.185 0.000 1.041 205 R CA -0.793 55.382 56.100 0.125 0.000 0.927 205 R CB 0.879 31.242 30.300 0.104 0.000 1.235 205 R HN -0.016 nan 8.270 nan 0.000 0.463 206 S N -1.240 114.577 115.700 0.196 0.000 3.362 206 S HA 0.484 4.954 4.470 -0.001 0.000 0.235 206 S C -0.875 173.939 174.600 0.356 0.000 1.026 206 S CA -0.556 57.831 58.200 0.313 0.000 1.257 206 S CB 1.132 64.530 63.200 0.331 0.000 1.187 206 S HN 0.596 nan 8.310 nan 0.000 0.660 207 Q N -0.293 119.837 119.800 0.550 0.000 2.737 207 Q HA 0.396 4.736 4.340 -0.001 0.000 0.307 207 Q C -2.913 173.238 176.000 0.251 0.000 0.905 207 Q CA -2.084 53.873 55.803 0.256 0.000 0.753 207 Q CB 1.839 30.705 28.738 0.214 0.000 1.463 207 Q HN 0.290 nan 8.270 nan 0.000 0.455 208 P HA -0.006 nan 4.420 nan 0.000 0.261 208 P C -2.498 174.768 177.300 -0.057 0.000 1.183 208 P CA -0.416 62.692 63.100 0.012 0.000 0.761 208 P CB -0.080 31.552 31.700 -0.113 0.000 0.785 209 P HA 0.132 nan 4.420 nan 0.000 0.273 209 P C -0.445 176.761 177.300 -0.157 0.000 1.428 209 P CA 0.127 63.192 63.100 -0.058 0.000 0.995 209 P CB -0.237 31.366 31.700 -0.161 0.000 1.286 210 F N 1.027 120.841 119.950 -0.228 0.000 2.664 210 F HA 0.167 4.694 4.527 -0.001 0.000 0.303 210 F C 1.856 177.715 175.800 0.097 0.000 1.092 210 F CA -0.206 57.728 58.000 -0.110 0.000 1.305 210 F CB -0.142 38.743 39.000 -0.192 0.000 1.054 210 F HN 0.119 nan 8.300 nan 0.000 0.565 211 F N 1.301 121.461 119.950 0.350 0.000 2.102 211 F HA -0.196 4.331 4.527 -0.001 0.000 0.298 211 F C 2.302 178.176 175.800 0.122 0.000 1.105 211 F CA 1.617 59.756 58.000 0.232 0.000 1.239 211 F CB -0.502 38.622 39.000 0.206 0.000 0.991 211 F HN -0.045 nan 8.300 nan 0.000 0.474 212 A N 0.775 123.615 122.820 0.033 0.000 1.933 212 A HA -0.022 4.297 4.320 -0.001 0.000 0.218 212 A C 1.537 179.034 177.584 -0.145 0.000 1.175 212 A CA 0.831 52.794 52.037 -0.124 0.000 0.628 212 A CB -1.061 17.904 19.000 -0.059 0.000 0.814 212 A HN 0.361 nan 8.150 nan 0.000 0.444 216 E N 0.482 120.675 120.200 -0.012 0.000 2.077 216 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 216 E C 2.119 178.791 176.600 0.120 0.000 0.989 216 E CA 1.940 58.365 56.400 0.041 0.000 0.800 216 E CB 0.083 29.799 29.700 0.027 0.000 0.746 216 E HN 0.410 nan 8.360 nan 0.000 0.452 217 L N 0.919 122.258 121.223 0.192 0.000 1.989 217 L HA -0.194 4.145 4.340 -0.001 0.000 0.211 217 L C 2.322 179.385 176.870 0.322 0.000 1.071 217 L CA 1.547 56.543 54.840 0.262 0.000 0.749 217 L CB -0.757 41.442 42.059 0.232 0.000 0.890 217 L HN 0.264 nan 8.230 nan 0.000 0.431 218 L N -0.073 121.303 121.223 0.255 0.000 2.046 218 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 218 L C 2.490 179.419 176.870 0.098 0.000 1.077 218 L CA 2.047 57.041 54.840 0.257 0.000 0.747 218 L CB -1.084 41.093 42.059 0.197 0.000 0.896 218 L HN 0.322 nan 8.230 nan 0.000 0.432 219 A N -1.346 121.515 122.820 0.069 0.000 2.019 219 A HA -0.260 4.060 4.320 -0.001 0.000 0.219 219 A C 2.155 179.721 177.584 -0.030 0.000 1.164 219 A CA 1.668 53.710 52.037 0.009 0.000 0.644 219 A CB -0.550 18.459 19.000 0.015 0.000 0.805 219 A HN 0.675 nan 8.150 nan 0.000 0.449 220 Q N -1.941 117.867 119.800 0.013 0.000 2.226 220 Q HA -0.219 4.120 4.340 -0.001 0.000 0.204 220 Q C 1.931 177.839 176.000 -0.154 0.000 0.975 220 Q CA 1.715 57.519 55.803 0.003 0.000 0.866 220 Q CB -0.168 28.660 28.738 0.149 0.000 0.915 220 Q HN 0.930 nan 8.270 nan 0.000 0.440 221 H N 0.024 118.763 119.070 -0.552 0.000 2.406 221 H HA 0.113 4.668 4.556 -0.001 0.000 0.304 221 H C 0.980 176.032 175.328 -0.460 0.000 1.042 221 H CA 0.950 56.491 56.048 -0.845 0.000 1.360 221 H CB 0.593 29.214 29.762 -1.901 0.000 1.448 221 H HN 0.098 nan 8.280 nan 0.000 0.553 222 E N -0.029 119.970 120.200 -0.336 0.000 2.474 222 E HA 0.240 4.589 4.350 -0.001 0.000 0.195 222 E C 0.592 177.094 176.600 -0.164 0.000 1.039 222 E CA 0.167 56.412 56.400 -0.257 0.000 0.881 222 E CB 0.826 30.462 29.700 -0.106 0.000 0.970 222 E HN 0.583 nan 8.360 nan 0.000 0.486 223 G N 2.703 111.420 108.800 -0.138 0.000 2.741 223 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.222 223 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.222 223 G C 0.303 175.171 174.900 -0.052 0.000 1.364 223 G CA -0.025 45.021 45.100 -0.089 0.000 0.866 223 G HN 0.332 nan 8.290 nan 0.000 0.555 224 D N -0.229 120.145 120.400 -0.042 0.000 2.351 224 D HA 0.156 4.795 4.640 -0.001 0.000 0.216 224 D C 2.343 178.630 176.300 -0.022 0.000 0.968 224 D CA 2.146 56.130 54.000 -0.027 0.000 0.899 224 D CB -0.753 40.030 40.800 -0.028 0.000 0.907 224 D HN 1.298 nan 8.370 nan 0.000 0.514 225 A N 1.010 123.811 122.820 -0.031 0.000 1.940 225 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 225 A C 2.475 180.050 177.584 -0.015 0.000 1.176 225 A CA 2.365 54.383 52.037 -0.032 0.000 0.631 225 A CB -0.905 18.069 19.000 -0.043 0.000 0.814 225 A HN 0.408 nan 8.150 nan 0.000 0.446 226 A N -0.429 122.403 122.820 0.019 0.000 1.898 226 A HA 0.043 4.363 4.320 -0.001 0.000 0.216 226 A C 2.152 179.813 177.584 0.129 0.000 1.181 226 A CA 1.328 53.428 52.037 0.105 0.000 0.620 226 A CB -0.541 18.541 19.000 0.136 0.000 0.819 226 A HN 0.465 nan 8.150 nan 0.000 0.442 227 L N -0.550 120.709 121.223 0.060 0.000 2.012 227 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 227 L C 2.606 179.498 176.870 0.038 0.000 1.073 227 L CA 1.876 56.741 54.840 0.042 0.000 0.748 227 L CB -0.424 41.635 42.059 0.000 0.000 0.891 227 L HN 0.349 nan 8.230 nan 0.000 0.431 228 K N -0.441 119.963 120.400 0.007 0.000 2.057 228 K HA -0.230 4.090 4.320 -0.001 0.000 0.206 228 K C 2.122 178.701 176.600 -0.035 0.000 1.050 228 K CA 1.283 57.565 56.287 -0.009 0.000 0.935 228 K CB -0.180 32.307 32.500 -0.021 0.000 0.715 228 K HN 0.302 nan 8.250 nan 0.000 0.439 229 Q N 0.084 119.830 119.800 -0.090 0.000 2.096 229 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 229 Q C 0.803 176.607 176.000 -0.326 0.000 0.982 229 Q CA 1.687 57.333 55.803 -0.261 0.000 0.850 229 Q CB 0.064 28.546 28.738 -0.426 0.000 0.901 229 Q HN 0.383 nan 8.270 nan 0.000 0.422 230 Y N -0.589 119.759 120.300 0.079 0.000 2.507 230 Y HA 0.067 4.617 4.550 -0.001 0.000 0.254 230 Y C 1.253 177.244 175.900 0.152 0.000 1.171 230 Y CA -0.353 57.836 58.100 0.149 0.000 1.238 230 Y CB 0.336 38.896 38.460 0.167 0.000 1.148 230 Y HN 0.180 nan 8.280 nan 0.000 0.525 231 L N 1.928 123.253 121.223 0.171 0.000 2.013 231 L HA -0.126 4.213 4.340 -0.001 0.000 0.212 231 L C -0.814 176.144 176.870 0.146 0.000 1.073 231 L CA 2.211 57.122 54.840 0.119 0.000 0.753 231 L CB -1.487 40.606 42.059 0.058 0.000 0.890 231 L HN 0.016 nan 8.230 nan 0.000 0.432 232 P HA -0.126 nan 4.420 nan 0.000 0.217 232 P C 0.479 177.879 177.300 0.167 0.000 1.150 232 P CA 0.978 64.156 63.100 0.131 0.000 0.832 232 P CB 0.027 31.782 31.700 0.092 0.000 0.787 236 K N 1.875 122.407 120.400 0.221 0.000 2.026 236 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 236 K C 1.840 178.576 176.600 0.226 0.000 1.048 236 K CA 1.707 58.104 56.287 0.183 0.000 0.929 236 K CB 0.147 32.710 32.500 0.105 0.000 0.713 236 K HN 0.156 nan 8.250 nan 0.000 0.439 237 E N -0.519 119.831 120.200 0.250 0.000 2.077 237 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 237 E C 1.916 178.850 176.600 0.556 0.000 0.989 237 E CA 1.228 57.840 56.400 0.353 0.000 0.800 237 E CB -0.180 29.739 29.700 0.366 0.000 0.746 237 E HN 0.354 nan 8.360 nan 0.000 0.452 238 Y N 0.890 121.409 120.300 0.366 0.000 2.114 238 Y HA -0.274 4.275 4.550 -0.001 0.000 0.282 238 Y C 2.089 178.179 175.900 0.317 0.000 1.165 238 Y CA 1.805 60.115 58.100 0.351 0.000 1.148 238 Y CB -0.588 38.017 38.460 0.241 0.000 0.972 238 Y HN 0.095 nan 8.280 nan 0.000 0.504 239 A N -0.835 122.147 122.820 0.270 0.000 1.972 239 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 239 A C 2.138 179.763 177.584 0.069 0.000 1.169 239 A CA 1.663 53.772 52.037 0.120 0.000 0.635 239 A CB -1.519 17.577 19.000 0.159 0.000 0.810 239 A HN 0.738 nan 8.150 nan 0.000 0.446 240 Y N -1.083 119.218 120.300 0.000 0.000 2.114 240 Y HA -0.106 4.443 4.550 -0.001 0.000 0.284 240 Y C 1.152 176.921 175.900 -0.218 0.000 1.143 240 Y CA 0.737 58.759 58.100 -0.129 0.000 1.135 240 Y CB -0.401 37.959 38.460 -0.167 0.000 0.980 240 Y HN 0.398 nan 8.280 nan 0.000 0.499 244 G N 1.617 110.331 108.800 -0.143 0.000 2.201 244 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.212 244 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.212 244 G C 1.171 175.997 174.900 -0.123 0.000 0.994 244 G CA 0.295 45.309 45.100 -0.143 0.000 0.644 244 G HN 0.919 nan 8.290 nan 0.000 0.508 245 V N 2.137 121.984 119.914 -0.113 0.000 2.490 245 V HA 0.054 4.173 4.120 -0.001 0.000 0.250 245 V C 1.500 177.555 176.094 -0.064 0.000 1.061 245 V CA 2.244 64.491 62.300 -0.089 0.000 1.064 245 V CB -0.214 31.561 31.823 -0.080 0.000 0.670 245 V HN 0.612 nan 8.190 nan 0.000 0.461 246 E N 1.151 121.317 120.200 -0.057 0.000 2.351 246 E HA -0.011 4.339 4.350 -0.001 0.000 0.266 246 E C 0.438 177.011 176.600 -0.043 0.000 1.031 246 E CA 0.504 56.880 56.400 -0.041 0.000 0.911 246 E CB 0.169 29.850 29.700 -0.032 0.000 0.986 246 E HN 0.471 nan 8.360 nan 0.000 0.446 247 N N 0.386 119.064 118.700 -0.036 0.000 2.948 247 N HA -0.192 4.547 4.740 -0.001 0.000 0.239 247 N C -0.917 174.566 175.510 -0.044 0.000 0.954 247 N CA 0.404 53.432 53.050 -0.036 0.000 0.941 247 N CB -0.996 37.470 38.487 -0.035 0.000 1.101 247 N HN 0.508 nan 8.380 nan 0.000 0.579 248 L N 1.863 123.054 121.223 -0.053 0.000 2.410 248 L HA 0.286 4.625 4.340 -0.001 0.000 0.273 248 L C 0.316 177.158 176.870 -0.047 0.000 1.144 248 L CA 0.497 55.301 54.840 -0.060 0.000 0.863 248 L CB 0.790 42.803 42.059 -0.076 0.000 1.140 248 L HN 0.074 nan 8.230 nan 0.000 0.463 249 Q N 3.343 123.117 119.800 -0.043 0.000 2.204 249 Q HA 0.558 4.898 4.340 -0.001 0.000 0.254 249 Q C -0.241 175.739 176.000 -0.034 0.000 0.981 249 Q CA -0.659 55.124 55.803 -0.033 0.000 0.897 249 Q CB 1.226 29.948 28.738 -0.026 0.000 1.273 249 Q HN 0.772 nan 8.270 nan 0.000 0.464 250 A N 0.083 122.887 122.820 -0.027 0.000 2.565 250 A HA 0.387 4.706 4.320 -0.001 0.000 0.237 250 A C 1.155 178.727 177.584 -0.019 0.000 1.053 250 A CA 1.040 53.062 52.037 -0.026 0.000 0.755 250 A CB -0.692 18.297 19.000 -0.019 0.000 0.980 250 A HN 1.056 nan 8.150 nan 0.000 0.506 251 G N 1.215 110.006 108.800 -0.015 0.000 2.159 251 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.256 251 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.256 251 G C 0.087 174.990 174.900 0.005 0.000 0.977 251 G CA 0.679 45.788 45.100 0.014 0.000 0.652 251 G HN 0.995 nan 8.290 nan 0.000 0.531 252 Q N -0.704 119.080 119.800 -0.027 0.000 2.297 252 Q HA 0.701 5.040 4.340 -0.001 0.000 0.268 252 Q C -0.532 175.421 176.000 -0.079 0.000 1.045 252 Q CA -0.752 55.023 55.803 -0.047 0.000 0.861 252 Q CB 1.365 30.071 28.738 -0.054 0.000 1.344 252 Q HN 0.365 nan 8.270 nan 0.000 0.452 253 Q N 0.730 120.465 119.800 -0.109 0.000 2.394 253 Q HA 0.571 4.910 4.340 -0.001 0.000 0.273 253 Q C -1.503 174.348 176.000 -0.249 0.000 1.089 253 Q CA -0.735 54.965 55.803 -0.172 0.000 0.812 253 Q CB 2.407 31.041 28.738 -0.173 0.000 1.353 253 Q HN 0.399 nan 8.270 nan 0.000 0.438 254 E N 1.544 121.549 120.200 -0.326 0.000 2.294 254 E HA 0.365 4.715 4.350 -0.001 0.000 0.272 254 E C -0.973 175.283 176.600 -0.573 0.000 0.896 254 E CA -0.370 55.785 56.400 -0.408 0.000 0.802 254 E CB 0.554 30.096 29.700 -0.263 0.000 1.267 254 E HN 0.574 nan 8.360 nan 0.000 0.406 255 K N 2.075 121.893 120.400 -0.970 0.000 1.692 255 K HA -0.346 3.973 4.320 -0.001 0.000 0.132 255 K C 0.538 176.618 176.600 -0.866 0.000 1.028 255 K CA 2.056 57.592 56.287 -1.253 0.000 0.304 255 K CB -0.708 31.418 32.500 -0.624 0.000 0.686 255 K HN 0.570 nan 8.250 nan 0.000 0.815 256 R N 0.727 120.950 120.500 -0.462 0.000 2.334 256 R HA 0.217 4.557 4.340 -0.001 0.000 0.220 256 R C 0.078 176.288 176.300 -0.150 0.000 0.917 256 R CA 0.027 56.004 56.100 -0.205 0.000 1.073 256 R CB 0.693 30.896 30.300 -0.160 0.000 1.056 256 R HN 0.229 nan 8.270 nan 0.000 0.506 257 V N 0.419 120.198 119.914 -0.225 0.000 2.513 257 V HA 0.497 4.616 4.120 -0.001 0.000 0.299 257 V C -0.836 175.159 176.094 -0.165 0.000 1.035 257 V CA -0.769 61.432 62.300 -0.165 0.000 0.889 257 V CB 1.911 33.638 31.823 -0.159 0.000 0.988 257 V HN -0.198 nan 8.190 nan 0.000 0.440 258 V N 6.624 126.464 119.914 -0.122 0.000 2.540 258 V HA 0.542 4.662 4.120 -0.001 0.000 0.302 258 V C -0.311 175.722 176.094 -0.102 0.000 1.035 258 V CA -0.784 61.451 62.300 -0.108 0.000 0.873 258 V CB 1.898 33.672 31.823 -0.083 0.000 0.992 258 V HN 0.935 nan 8.190 nan 0.000 0.428 259 K N 5.272 125.616 120.400 -0.095 0.000 2.394 259 K HA 0.634 4.954 4.320 -0.001 0.000 0.260 259 K C -0.758 175.786 176.600 -0.094 0.000 0.967 259 K CA -0.580 55.653 56.287 -0.090 0.000 0.855 259 K CB 1.089 33.547 32.500 -0.072 0.000 1.101 259 K HN 0.599 nan 8.250 nan 0.000 0.433 260 L N 3.118 124.253 121.223 -0.147 0.000 2.479 260 L HA 0.127 4.466 4.340 -0.001 0.000 0.248 260 L C 1.729 178.545 176.870 -0.090 0.000 1.205 260 L CA -0.251 54.486 54.840 -0.172 0.000 0.817 260 L CB 0.446 42.234 42.059 -0.452 0.000 1.162 260 L HN 0.761 nan 8.230 nan 0.000 0.486 261 Q N 0.419 120.190 119.800 -0.047 0.000 2.124 261 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 261 Q C 1.084 177.080 176.000 -0.006 0.000 0.977 261 Q CA 1.738 57.535 55.803 -0.012 0.000 0.850 261 Q CB -0.092 28.648 28.738 0.002 0.000 0.901 261 Q HN 0.722 nan 8.270 nan 0.000 0.429 262 D N -1.485 118.918 120.400 0.005 0.000 2.336 262 D HA 0.013 4.653 4.640 -0.001 0.000 0.229 262 D C 1.069 177.376 176.300 0.011 0.000 1.061 262 D CA 0.895 54.913 54.000 0.030 0.000 0.875 262 D CB 0.158 41.013 40.800 0.092 0.000 0.904 262 D HN 0.316 nan 8.370 nan 0.000 0.525 263 G N -0.513 108.275 108.800 -0.020 0.000 2.194 263 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.236 263 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.236 263 G C 0.451 175.333 174.900 -0.030 0.000 0.987 263 G CA 0.168 45.255 45.100 -0.022 0.000 0.635 263 G HN 0.444 nan 8.290 nan 0.000 0.520 264 T N 2.022 116.550 114.554 -0.042 0.000 2.871 264 T HA 0.399 4.748 4.350 -0.001 0.000 0.296 264 T C 0.703 175.354 174.700 -0.082 0.000 0.998 264 T CA 0.358 62.433 62.100 -0.043 0.000 1.162 264 T CB 0.834 69.671 68.868 -0.052 0.000 0.947 264 T HN 0.349 nan 8.240 nan 0.000 0.536 265 L N 4.956 126.156 121.223 -0.039 0.000 2.276 265 L HA 0.593 4.933 4.340 -0.001 0.000 0.286 265 L C -0.064 176.783 176.870 -0.039 0.000 1.061 265 L CA -0.441 54.373 54.840 -0.044 0.000 0.807 265 L CB 0.611 42.659 42.059 -0.017 0.000 1.177 265 L HN 0.449 nan 8.230 nan 0.000 0.429 266 L N 3.030 124.214 121.223 -0.065 0.000 2.403 266 L HA 0.505 4.845 4.340 -0.001 0.000 0.253 266 L C -0.943 175.883 176.870 -0.073 0.000 1.045 266 L CA -0.818 53.985 54.840 -0.061 0.000 0.845 266 L CB 2.543 44.555 42.059 -0.078 0.000 1.447 266 L HN 0.494 nan 8.230 nan 0.000 0.411 267 N N -0.414 118.235 118.700 -0.086 0.000 2.432 267 N HA 0.788 5.527 4.740 -0.001 0.000 0.292 267 N C -1.383 174.050 175.510 -0.130 0.000 1.193 267 N CA -0.894 52.101 53.050 -0.091 0.000 0.878 267 N CB 1.723 40.166 38.487 -0.074 0.000 1.252 267 N HN 0.486 nan 8.380 nan 0.000 0.520 268 R N -0.747 119.688 120.500 -0.108 0.000 2.855 268 R HA 0.487 4.827 4.340 -0.001 0.000 0.266 268 R C -1.453 174.786 176.300 -0.102 0.000 1.034 268 R CA -0.806 55.215 56.100 -0.131 0.000 0.944 268 R CB 0.479 30.765 30.300 -0.024 0.000 1.219 268 R HN 0.344 nan 8.270 nan 0.000 0.474 269 Y N 0.525 120.877 120.300 0.087 0.000 2.346 269 Y HA 0.320 4.870 4.550 -0.001 0.000 0.330 269 Y C -0.113 175.893 175.900 0.176 0.000 1.178 269 Y CA 0.249 58.414 58.100 0.108 0.000 1.331 269 Y CB 0.962 39.372 38.460 -0.083 0.000 1.253 269 Y HN 0.427 nan 8.280 nan 0.000 0.529 270 W N 4.080 125.433 121.300 0.089 0.000 3.479 270 W HA 0.223 4.883 4.660 -0.001 0.000 0.304 270 W C -2.161 174.354 176.519 -0.007 0.000 1.243 270 W CA -0.707 56.634 57.345 -0.008 0.000 1.202 270 W CB 2.227 31.642 29.460 -0.075 0.000 1.346 270 W HN 0.521 nan 8.180 nan 0.000 0.539 271 D N 2.791 122.870 120.400 -0.535 0.000 2.350 271 D HA 0.153 4.792 4.640 -0.001 0.000 0.245 271 D C 0.421 176.348 176.300 -0.622 0.000 1.036 271 D CA -0.136 53.637 54.000 -0.379 0.000 0.848 271 D CB 1.867 42.531 40.800 -0.227 0.000 1.307 271 D HN 0.324 nan 8.370 nan 0.000 0.469 272 D N 1.859 122.134 120.400 -0.208 0.000 2.348 272 D HA -0.013 4.627 4.640 -0.001 0.000 0.216 272 D C 0.380 176.629 176.300 -0.085 0.000 0.970 272 D CA 0.721 54.689 54.000 -0.055 0.000 0.889 272 D CB 0.534 41.374 40.800 0.068 0.000 0.912 272 D HN 0.210 nan 8.370 nan 0.000 0.524 273 R N 0.731 121.152 120.500 -0.131 0.000 2.732 273 R HA 0.251 4.590 4.340 -0.001 0.000 0.278 273 R C -0.324 175.905 176.300 -0.117 0.000 0.976 273 R CA -0.537 55.518 56.100 -0.075 0.000 0.963 273 R CB 1.169 31.457 30.300 -0.020 0.000 1.150 273 R HN -0.098 nan 8.270 nan 0.000 0.478 274 D N -0.443 119.928 120.400 -0.049 0.000 2.819 274 D HA 0.042 4.681 4.640 -0.001 0.000 0.326 274 D C -0.405 175.952 176.300 0.094 0.000 1.408 274 D CA -0.377 53.624 54.000 0.003 0.000 0.811 274 D CB 0.404 41.201 40.800 -0.006 0.000 1.148 274 D HN 0.486 nan 8.370 nan 0.000 0.457 275 T N -3.854 110.672 114.554 -0.046 0.000 2.926 275 T HA 0.693 5.043 4.350 -0.001 0.000 0.289 275 T C -2.956 171.378 174.700 -0.611 0.000 1.054 275 T CA -2.367 59.556 62.100 -0.294 0.000 1.015 275 T CB 1.748 70.541 68.868 -0.126 0.000 1.167 275 T HN -0.289 nan 8.240 nan 0.000 0.526 276 P HA 0.226 nan 4.420 nan 0.000 0.267 276 P C -0.374 176.796 177.300 -0.216 0.000 1.200 276 P CA -0.364 62.208 63.100 -0.880 0.000 0.772 276 P CB 0.297 31.188 31.700 -1.349 0.000 0.855 277 R N 4.744 125.239 120.500 -0.008 0.000 2.449 277 R HA 0.058 4.398 4.340 -0.001 0.000 0.296 277 R C -1.470 175.023 176.300 0.323 0.000 1.047 277 R CA -1.025 55.175 56.100 0.168 0.000 1.018 277 R CB -0.332 30.095 30.300 0.211 0.000 0.962 277 R HN 0.433 nan 8.270 nan 0.000 0.428 278 P HA -0.255 nan 4.420 nan 0.000 0.216 278 P C 0.892 178.345 177.300 0.255 0.000 1.150 278 P CA 1.265 64.591 63.100 0.377 0.000 0.843 278 P CB 0.187 31.802 31.700 -0.141 0.000 0.787 279 E N -0.668 119.478 120.200 -0.089 0.000 2.482 279 E HA -0.007 4.342 4.350 -0.001 0.000 0.196 279 E C 0.082 176.755 176.600 0.121 0.000 1.047 279 E CA 0.874 57.188 56.400 -0.143 0.000 0.869 279 E CB -0.449 29.022 29.700 -0.382 0.000 0.836 279 E HN 0.112 nan 8.360 nan 0.000 0.520 280 S N 0.671 116.503 115.700 0.221 0.000 2.825 280 S HA 0.109 4.579 4.470 -0.001 0.000 0.242 280 S C 0.206 174.964 174.600 0.262 0.000 0.980 280 S CA -0.815 57.536 58.200 0.252 0.000 1.107 280 S CB -0.495 62.879 63.200 0.290 0.000 1.172 280 S HN 0.344 nan 8.310 nan 0.000 0.483 281 W N 2.422 123.773 121.300 0.084 0.000 2.332 281 W HA -0.243 4.417 4.660 -0.001 0.000 0.321 281 W C 1.946 178.495 176.519 0.050 0.000 1.219 281 W CA 2.422 59.807 57.345 0.066 0.000 1.277 281 W CB -0.465 29.031 29.460 0.060 0.000 1.161 281 W HN 0.367 nan 8.180 nan 0.000 0.476 282 V N -0.334 119.721 119.914 0.236 0.000 2.626 282 V HA -0.223 3.896 4.120 -0.001 0.000 0.252 282 V C 1.827 177.961 176.094 0.066 0.000 1.067 282 V CA 2.352 64.720 62.300 0.113 0.000 1.081 282 V CB -0.902 30.999 31.823 0.131 0.000 0.686 282 V HN 0.050 nan 8.190 nan 0.000 0.468 283 E N 1.094 121.356 120.200 0.102 0.000 2.051 283 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 283 E C 1.971 178.611 176.600 0.067 0.000 0.991 283 E CA 1.870 58.328 56.400 0.098 0.000 0.799 283 E CB -0.414 29.380 29.700 0.157 0.000 0.748 283 E HN 0.654 nan 8.360 nan 0.000 0.449 284 D N -0.008 120.432 120.400 0.067 0.000 2.117 284 D HA -0.090 4.550 4.640 -0.001 0.000 0.198 284 D C 1.938 178.324 176.300 0.143 0.000 0.982 284 D CA 0.727 54.784 54.000 0.094 0.000 0.828 284 D CB -0.162 40.672 40.800 0.056 0.000 0.967 284 D HN 0.155 nan 8.370 nan 0.000 0.464 285 I N 1.043 121.611 120.570 -0.004 0.000 2.163 285 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 285 I C 2.419 178.554 176.117 0.030 0.000 1.085 285 I CA 1.150 62.459 61.300 0.016 0.000 1.347 285 I CB -0.229 37.692 38.000 -0.131 0.000 1.044 285 I HN -0.060 nan 8.210 nan 0.000 0.408 286 A N 0.294 123.124 122.820 0.016 0.000 1.902 286 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 286 A C 2.385 179.967 177.584 -0.003 0.000 1.181 286 A CA 2.486 54.529 52.037 0.011 0.000 0.623 286 A CB -1.135 17.877 19.000 0.020 0.000 0.818 286 A HN 0.398 nan 8.150 nan 0.000 0.443 287 T N 0.321 114.872 114.554 -0.005 0.000 2.684 287 T HA -0.058 4.292 4.350 -0.001 0.000 0.267 287 T C 2.207 176.864 174.700 -0.072 0.000 1.036 287 T CA 1.747 63.823 62.100 -0.040 0.000 1.148 287 T CB -0.451 68.382 68.868 -0.060 0.000 0.863 287 T HN 0.606 nan 8.240 nan 0.000 0.436 288 A N 1.649 124.415 122.820 -0.089 0.000 1.898 288 A HA -0.062 4.257 4.320 -0.001 0.000 0.216 288 A C 2.193 179.706 177.584 -0.118 0.000 1.181 288 A CA 1.948 53.869 52.037 -0.195 0.000 0.620 288 A CB -0.549 18.189 19.000 -0.437 0.000 0.819 288 A HN 0.551 nan 8.150 nan 0.000 0.442 289 K N 0.743 121.107 120.400 -0.060 0.000 2.152 289 K HA -0.160 4.159 4.320 -0.001 0.000 0.206 289 K C 1.946 178.524 176.600 -0.036 0.000 1.048 289 K CA 1.997 58.261 56.287 -0.038 0.000 0.933 289 K CB -0.267 32.225 32.500 -0.013 0.000 0.721 289 K HN 0.529 nan 8.250 nan 0.000 0.447 290 S N -0.596 115.081 115.700 -0.037 0.000 2.515 290 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 290 S C 0.593 175.172 174.600 -0.036 0.000 0.987 290 S CA 0.464 58.646 58.200 -0.030 0.000 0.936 290 S CB -0.354 62.831 63.200 -0.025 0.000 0.766 290 S HN 0.463 nan 8.310 nan 0.000 0.528 291 N N 1.277 119.945 118.700 -0.052 0.000 2.746 291 N HA 0.366 5.105 4.740 -0.001 0.000 0.250 291 N C -2.662 172.812 175.510 -0.059 0.000 1.146 291 N CA -1.836 51.182 53.050 -0.053 0.000 0.828 291 N CB 1.364 39.815 38.487 -0.060 0.000 1.158 291 N HN 0.034 nan 8.380 nan 0.000 0.519 292 P HA 0.006 nan 4.420 nan 0.000 0.226 292 P C 0.392 177.669 177.300 -0.038 0.000 1.153 292 P CA 0.676 63.752 63.100 -0.041 0.000 0.777 292 P CB 0.254 31.937 31.700 -0.027 0.000 0.794 293 N N -0.356 118.323 118.700 -0.035 0.000 2.461 293 N HA 0.031 4.770 4.740 -0.001 0.000 0.188 293 N C 0.421 175.910 175.510 -0.036 0.000 1.134 293 N CA 0.456 53.488 53.050 -0.030 0.000 0.878 293 N CB 0.206 38.679 38.487 -0.022 0.000 0.972 293 N HN 0.266 nan 8.380 nan 0.000 0.456 294 R N 0.718 121.186 120.500 -0.053 0.000 2.670 294 R HA 0.417 4.757 4.340 -0.001 0.000 0.289 294 R C -2.576 173.674 176.300 -0.083 0.000 0.965 294 R CA -1.667 54.395 56.100 -0.063 0.000 0.899 294 R CB 1.288 31.542 30.300 -0.076 0.000 1.173 294 R HN -0.115 nan 8.270 nan 0.000 0.456 295 P HA -0.001 nan 4.420 nan 0.000 0.268 295 P C 0.009 177.214 177.300 -0.159 0.000 1.204 295 P CA 0.196 63.245 63.100 -0.085 0.000 0.768 295 P CB 0.920 32.589 31.700 -0.052 0.000 0.842 296 A N 3.366 126.062 122.820 -0.207 0.000 1.933 296 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 296 A C 1.996 179.242 177.584 -0.563 0.000 1.175 296 A CA 2.313 54.082 52.037 -0.447 0.000 0.628 296 A CB -1.833 16.949 19.000 -0.363 0.000 0.814 296 A HN 0.615 nan 8.150 nan 0.000 0.444 297 T N -2.160 112.281 114.554 -0.190 0.000 2.833 297 T HA -0.177 4.173 4.350 -0.001 0.000 0.269 297 T C 1.687 176.346 174.700 -0.068 0.000 1.054 297 T CA 1.544 63.630 62.100 -0.023 0.000 1.135 297 T CB -0.298 68.591 68.868 0.034 0.000 0.869 297 T HN 0.633 nan 8.240 nan 0.000 0.466 298 E N 0.683 120.819 120.200 -0.107 0.000 2.072 298 E HA -0.026 4.323 4.350 -0.001 0.000 0.190 298 E C 2.145 178.676 176.600 -0.114 0.000 0.982 298 E CA 0.827 57.177 56.400 -0.082 0.000 0.803 298 E CB -0.207 29.456 29.700 -0.062 0.000 0.755 298 E HN 0.604 nan 8.360 nan 0.000 0.453 299 I N 0.332 120.778 120.570 -0.207 0.000 2.252 299 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 299 I C 1.923 177.957 176.117 -0.139 0.000 1.102 299 I CA 0.871 62.041 61.300 -0.216 0.000 1.385 299 I CB -0.267 37.543 38.000 -0.317 0.000 1.064 299 I HN 0.189 nan 8.210 nan 0.000 0.414 300 Y N 0.632 120.885 120.300 -0.079 0.000 2.200 300 Y HA -0.222 4.327 4.550 -0.001 0.000 0.290 300 Y C 2.702 178.543 175.900 -0.098 0.000 1.137 300 Y CA 1.081 59.132 58.100 -0.082 0.000 1.163 300 Y CB -0.912 37.492 38.460 -0.092 0.000 0.988 300 Y HN 0.071 nan 8.280 nan 0.000 0.518 301 R N 0.754 121.257 120.500 0.005 0.000 2.073 301 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 301 R C 1.631 177.846 176.300 -0.143 0.000 1.134 301 R CA 2.034 58.041 56.100 -0.154 0.000 0.952 301 R CB -0.490 29.662 30.300 -0.248 0.000 0.850 301 R HN 0.194 nan 8.270 nan 0.000 0.433 302 D N -0.125 120.227 120.400 -0.080 0.000 2.183 302 D HA -0.089 4.551 4.640 -0.001 0.000 0.203 302 D C 1.916 178.208 176.300 -0.013 0.000 0.969 302 D CA 0.948 54.910 54.000 -0.064 0.000 0.842 302 D CB -0.025 40.752 40.800 -0.039 0.000 0.957 302 D HN 0.262 nan 8.370 nan 0.000 0.484 303 L N 0.532 121.784 121.223 0.050 0.000 1.994 303 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 303 L C 2.626 179.637 176.870 0.235 0.000 1.071 303 L CA 1.215 56.169 54.840 0.190 0.000 0.745 303 L CB -0.244 41.914 42.059 0.165 0.000 0.892 303 L HN -0.083 nan 8.230 nan 0.000 0.431 304 R N -0.650 119.919 120.500 0.114 0.000 2.105 304 R HA -0.128 4.212 4.340 -0.001 0.000 0.239 304 R C 2.432 178.722 176.300 -0.017 0.000 1.135 304 R CA 1.628 57.766 56.100 0.063 0.000 0.967 304 R CB -0.373 29.926 30.300 -0.002 0.000 0.861 304 R HN 0.278 nan 8.270 nan 0.000 0.442 305 S N 0.551 116.199 115.700 -0.086 0.000 2.387 305 S HA -0.045 4.425 4.470 -0.001 0.000 0.226 305 S C 2.043 176.482 174.600 -0.268 0.000 1.026 305 S CA 0.936 59.056 58.200 -0.133 0.000 0.972 305 S CB -0.002 63.124 63.200 -0.123 0.000 0.814 305 S HN 0.458 nan 8.310 nan 0.000 0.477 306 A N 1.707 124.351 122.820 -0.293 0.000 1.933 306 A HA 0.093 4.412 4.320 -0.001 0.000 0.218 306 A C 2.328 179.741 177.584 -0.285 0.000 1.175 306 A CA 1.645 53.427 52.037 -0.425 0.000 0.628 306 A CB -0.985 17.977 19.000 -0.064 0.000 0.814 306 A HN 0.504 nan 8.150 nan 0.000 0.444 307 A N -0.081 122.655 122.820 -0.141 0.000 1.902 307 A HA 0.170 4.489 4.320 -0.001 0.000 0.217 307 A C 2.485 179.967 177.584 -0.169 0.000 1.181 307 A CA 1.963 53.926 52.037 -0.124 0.000 0.623 307 A CB -1.008 18.015 19.000 0.040 0.000 0.818 307 A HN 1.100 nan 8.150 nan 0.000 0.443 308 A N 0.289 123.011 122.820 -0.163 0.000 2.024 308 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 308 A C 2.424 179.646 177.584 -0.603 0.000 1.164 308 A CA 2.231 54.168 52.037 -0.166 0.000 0.643 308 A CB -0.876 18.143 19.000 0.030 0.000 0.806 308 A HN 1.065 nan 8.150 nan 0.000 0.451 309 S N -1.851 113.258 115.700 -0.985 0.000 2.515 309 S HA 0.287 4.756 4.470 -0.001 0.000 0.231 309 S C 1.685 175.698 174.600 -0.978 0.000 0.987 309 S CA 1.283 58.495 58.200 -1.647 0.000 0.936 309 S CB -0.428 62.108 63.200 -1.106 0.000 0.766 309 S HN 1.928 nan 8.310 nan 0.000 0.528 310 G N 0.011 108.400 108.800 -0.684 0.000 2.304 310 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.252 310 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.252 310 G C -0.100 174.394 174.900 -0.676 0.000 1.014 310 G CA 0.253 44.991 45.100 -0.604 0.000 0.619 310 G HN 0.553 nan 8.290 nan 0.000 0.525 311 W N 3.665 124.418 121.300 -0.912 0.000 1.705 311 W HA 0.500 5.160 4.660 -0.001 0.000 0.361 311 W C -0.027 176.290 176.519 -0.338 0.000 0.690 311 W CA -0.984 55.744 57.345 -1.029 0.000 1.989 311 W CB 0.076 29.312 29.460 -0.373 0.000 1.903 311 W HN 0.328 nan 8.180 nan 0.000 0.364 312 D N 0.595 120.817 120.400 -0.296 0.000 2.428 312 D HA 0.261 4.900 4.640 -0.001 0.000 0.221 312 D C -0.492 175.695 176.300 -0.190 0.000 1.123 312 D CA -0.229 53.415 54.000 -0.594 0.000 0.869 312 D CB 0.374 40.637 40.800 -0.896 0.000 1.032 312 D HN -0.062 nan 8.370 nan 0.000 0.506 313 F N 0.401 120.647 119.950 0.493 0.000 2.654 313 F HA 0.590 5.116 4.527 -0.001 0.000 0.334 313 F C 0.455 176.536 175.800 0.469 0.000 1.078 313 F CA -1.119 57.147 58.000 0.443 0.000 0.986 313 F CB 2.241 41.438 39.000 0.329 0.000 1.362 313 F HN 0.235 nan 8.300 nan 0.000 0.498 314 S N -0.889 115.203 115.700 0.654 0.000 2.543 314 S HA 0.316 4.785 4.470 -0.001 0.000 0.271 314 S C 0.451 175.181 174.600 0.217 0.000 1.148 314 S CA -0.072 58.364 58.200 0.392 0.000 0.914 314 S CB 1.290 64.698 63.200 0.347 0.000 1.096 314 S HN 0.799 nan 8.310 nan 0.000 0.471 315 S N 3.861 119.652 115.700 0.152 0.000 2.420 315 S HA -0.214 4.256 4.470 -0.001 0.000 0.237 315 S C 1.800 176.385 174.600 -0.025 0.000 1.023 315 S CA 1.429 59.676 58.200 0.078 0.000 0.991 315 S CB -0.562 62.678 63.200 0.067 0.000 0.792 315 S HN 0.789 nan 8.310 nan 0.000 0.488 316 R N 0.184 120.580 120.500 -0.172 0.000 2.154 316 R HA -0.114 4.225 4.340 -0.001 0.000 0.248 316 R C 0.206 176.240 176.300 -0.443 0.000 1.155 316 R CA 1.478 57.295 56.100 -0.472 0.000 0.979 316 R CB -0.090 29.656 30.300 -0.924 0.000 0.869 316 R HN 0.649 nan 8.270 nan 0.000 0.452 320 N N 2.230 120.949 118.700 0.033 0.000 2.476 320 N HA 0.254 4.993 4.740 -0.001 0.000 0.257 320 N C -2.060 173.473 175.510 0.039 0.000 0.970 320 N CA -1.734 51.333 53.050 0.028 0.000 0.938 320 N CB 2.313 40.812 38.487 0.020 0.000 1.144 320 N HN -0.169 nan 8.380 nan 0.000 0.500 321 P HA -0.072 nan 4.420 nan 0.000 0.231 321 P C 0.188 177.520 177.300 0.052 0.000 1.158 321 P CA 0.997 64.128 63.100 0.052 0.000 0.763 321 P CB 0.572 32.299 31.700 0.044 0.000 0.805 322 Q N -0.979 118.845 119.800 0.039 0.000 2.282 322 Q HA 0.152 4.492 4.340 -0.001 0.000 0.206 322 Q C 0.333 176.350 176.000 0.028 0.000 0.878 322 Q CA 0.509 56.333 55.803 0.035 0.000 0.944 322 Q CB 0.608 29.361 28.738 0.027 0.000 1.100 322 Q HN 0.394 nan 8.270 nan 0.000 0.509 323 Q N 0.969 120.785 119.800 0.027 0.000 2.397 323 Q HA 0.163 4.502 4.340 -0.001 0.000 0.260 323 Q C 0.601 176.605 176.000 0.008 0.000 1.002 323 Q CA -0.261 55.550 55.803 0.012 0.000 0.716 323 Q CB 1.972 30.713 28.738 0.005 0.000 1.258 323 Q HN 0.107 nan 8.270 nan 0.000 0.477 324 L N 4.041 125.258 121.223 -0.011 0.000 2.129 324 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 324 L C 1.480 178.309 176.870 -0.069 0.000 1.087 324 L CA 2.350 57.158 54.840 -0.054 0.000 0.757 324 L CB -0.226 41.749 42.059 -0.139 0.000 0.896 324 L HN 0.602 nan 8.230 nan 0.000 0.434 325 N N -1.640 117.025 118.700 -0.057 0.000 2.573 325 N HA -0.150 4.590 4.740 -0.001 0.000 0.187 325 N C 1.320 176.805 175.510 -0.042 0.000 1.107 325 N CA 1.288 54.300 53.050 -0.063 0.000 0.918 325 N CB -1.216 37.236 38.487 -0.059 0.000 0.966 325 N HN 0.555 nan 8.380 nan 0.000 0.448 326 T N -2.318 112.227 114.554 -0.014 0.000 3.107 326 T HA 0.143 4.493 4.350 -0.001 0.000 0.249 326 T C 0.797 175.518 174.700 0.034 0.000 1.096 326 T CA -0.727 61.377 62.100 0.006 0.000 1.012 326 T CB -0.745 68.133 68.868 0.017 0.000 0.977 326 T HN 0.393 nan 8.240 nan 0.000 0.527 327 L N 1.016 122.264 121.223 0.042 0.000 2.456 327 L HA 0.496 4.835 4.340 -0.001 0.000 0.272 327 L C 0.161 177.078 176.870 0.079 0.000 1.189 327 L CA -0.819 54.087 54.840 0.110 0.000 0.846 327 L CB 0.456 42.603 42.059 0.146 0.000 1.111 327 L HN 0.291 nan 8.230 nan 0.000 0.475 328 R N 0.838 121.411 120.500 0.123 0.000 2.638 328 R HA 0.237 4.577 4.340 -0.001 0.000 0.269 328 R C 0.131 176.482 176.300 0.085 0.000 1.393 328 R CA -0.233 55.912 56.100 0.075 0.000 1.531 328 R CB -0.215 30.119 30.300 0.056 0.000 1.327 328 R HN 0.760 nan 8.270 nan 0.000 0.709 329 T N -0.232 114.323 114.554 0.003 0.000 2.737 329 T HA -0.236 4.114 4.350 -0.001 0.000 0.269 329 T C 1.906 176.571 174.700 -0.058 0.000 1.040 329 T CA 2.462 64.455 62.100 -0.179 0.000 1.142 329 T CB -0.205 68.344 68.868 -0.531 0.000 0.861 329 T HN 0.649 nan 8.240 nan 0.000 0.456 330 T N 0.552 115.118 114.554 0.020 0.000 3.113 330 T HA 0.020 4.369 4.350 -0.001 0.000 0.263 330 T C 1.714 176.479 174.700 0.109 0.000 1.143 330 T CA 0.888 63.067 62.100 0.132 0.000 1.090 330 T CB -0.393 68.637 68.868 0.270 0.000 0.922 330 T HN 0.488 nan 8.240 nan 0.000 0.521 331 S N 0.099 115.841 115.700 0.071 0.000 2.575 331 S HA 0.456 4.926 4.470 -0.001 0.000 0.237 331 S C 0.069 174.692 174.600 0.039 0.000 0.975 331 S CA -0.880 57.344 58.200 0.039 0.000 0.960 331 S CB -0.513 62.694 63.200 0.012 0.000 0.822 331 S HN 0.533 nan 8.310 nan 0.000 0.472 332 I N 1.676 122.300 120.570 0.090 0.000 2.436 332 I HA 0.383 4.553 4.170 -0.001 0.000 0.289 332 I C -0.921 175.284 176.117 0.147 0.000 1.010 332 I CA -1.111 60.273 61.300 0.140 0.000 1.098 332 I CB 2.340 40.506 38.000 0.276 0.000 1.266 332 I HN -0.087 nan 8.210 nan 0.000 0.434 333 V N 8.253 128.260 119.914 0.154 0.000 2.353 333 V HA 0.246 4.366 4.120 -0.001 0.000 0.264 333 V C -2.215 173.949 176.094 0.116 0.000 1.049 333 V CA -1.638 60.734 62.300 0.120 0.000 0.896 333 V CB 0.489 32.402 31.823 0.150 0.000 1.025 333 V HN 0.530 nan 8.190 nan 0.000 0.475 334 P HA 0.154 nan 4.420 nan 0.000 0.280 334 P C 0.743 178.018 177.300 -0.042 0.000 1.244 334 P CA -0.012 63.120 63.100 0.053 0.000 0.784 334 P CB 1.606 33.371 31.700 0.108 0.000 0.913 335 V N 2.769 122.654 119.914 -0.047 0.000 2.548 335 V HA -0.188 3.931 4.120 -0.001 0.000 0.249 335 V C 1.406 177.426 176.094 -0.124 0.000 1.055 335 V CA 2.451 64.730 62.300 -0.035 0.000 1.065 335 V CB -0.894 30.963 31.823 0.057 0.000 0.681 335 V HN 0.548 nan 8.190 nan 0.000 0.462 336 D N 0.246 120.467 120.400 -0.299 0.000 2.084 336 D HA -0.221 4.419 4.640 -0.001 0.000 0.196 336 D C 2.055 178.104 176.300 -0.417 0.000 0.985 336 D CA 1.706 55.319 54.000 -0.645 0.000 0.826 336 D CB -1.068 38.871 40.800 -1.436 0.000 0.978 336 D HN 0.415 nan 8.370 nan 0.000 0.456 337 L N 1.076 122.097 121.223 -0.337 0.000 1.997 337 L HA -0.204 4.136 4.340 -0.001 0.000 0.216 337 L C 1.637 178.322 176.870 -0.308 0.000 1.074 337 L CA 1.958 56.569 54.840 -0.382 0.000 0.763 337 L CB -0.968 40.699 42.059 -0.653 0.000 0.890 337 L HN 0.004 nan 8.230 nan 0.000 0.434 338 N N -1.055 117.519 118.700 -0.209 0.000 2.331 338 N HA -0.100 4.639 4.740 -0.001 0.000 0.180 338 N C 1.777 177.268 175.510 -0.032 0.000 1.019 338 N CA 1.254 54.236 53.050 -0.114 0.000 0.881 338 N CB 0.006 38.450 38.487 -0.071 0.000 0.972 338 N HN 0.415 nan 8.380 nan 0.000 0.435 339 S N 1.076 116.764 115.700 -0.020 0.000 2.368 339 S HA 0.026 4.496 4.470 -0.001 0.000 0.224 339 S C 1.315 175.990 174.600 0.123 0.000 1.029 339 S CA 0.445 58.694 58.200 0.081 0.000 0.988 339 S CB 0.036 63.343 63.200 0.178 0.000 0.838 339 S HN 0.190 nan 8.310 nan 0.000 0.462 346 K N 1.147 121.297 120.400 -0.418 0.000 2.057 346 K HA 0.019 4.338 4.320 -0.001 0.000 0.207 346 K C 2.036 178.474 176.600 -0.270 0.000 1.049 346 K CA 1.130 57.190 56.287 -0.379 0.000 0.931 346 K CB -0.014 32.176 32.500 -0.517 0.000 0.714 346 K HN 0.233 nan 8.250 nan 0.000 0.440 347 I N 0.900 121.310 120.570 -0.267 0.000 2.252 347 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 347 I C 2.313 178.287 176.117 -0.238 0.000 1.102 347 I CA 0.780 61.954 61.300 -0.210 0.000 1.385 347 I CB -0.241 37.652 38.000 -0.178 0.000 1.064 347 I HN 0.004 nan 8.210 nan 0.000 0.414 348 L N 0.535 121.535 121.223 -0.372 0.000 2.042 348 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 348 L C 2.837 179.463 176.870 -0.407 0.000 1.076 348 L CA 1.451 55.946 54.840 -0.575 0.000 0.749 348 L CB -0.649 40.650 42.059 -1.266 0.000 0.893 348 L HN 0.255 nan 8.230 nan 0.000 0.432 349 A N -0.070 122.603 122.820 -0.245 0.000 1.902 349 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 349 A C 2.427 179.983 177.584 -0.046 0.000 1.181 349 A CA 1.946 53.966 52.037 -0.030 0.000 0.623 349 A CB -0.595 18.396 19.000 -0.015 0.000 0.818 349 A HN 0.382 nan 8.150 nan 0.000 0.443 350 R N -0.462 119.985 120.500 -0.089 0.000 2.075 350 R HA -0.064 4.276 4.340 -0.001 0.000 0.232 350 R C 2.301 178.569 176.300 -0.054 0.000 1.126 350 R CA 1.429 57.489 56.100 -0.067 0.000 0.963 350 R CB -0.412 29.840 30.300 -0.079 0.000 0.858 350 R HN 0.424 nan 8.270 nan 0.000 0.435 351 A N 0.310 123.087 122.820 -0.072 0.000 1.877 351 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 351 A C 2.215 179.787 177.584 -0.020 0.000 1.186 351 A CA 1.871 53.880 52.037 -0.047 0.000 0.620 351 A CB -0.639 18.327 19.000 -0.056 0.000 0.822 351 A HN 0.443 nan 8.150 nan 0.000 0.443 352 S N -0.287 115.407 115.700 -0.009 0.000 2.359 352 S HA -0.223 4.246 4.470 -0.001 0.000 0.224 352 S C 2.019 176.634 174.600 0.025 0.000 1.035 352 S CA 1.923 60.146 58.200 0.039 0.000 1.018 352 S CB -0.302 62.967 63.200 0.115 0.000 0.876 352 S HN 0.707 nan 8.310 nan 0.000 0.448 353 K N 1.584 121.992 120.400 0.013 0.000 2.057 353 K HA -0.034 4.286 4.320 -0.001 0.000 0.207 353 K C 2.174 178.772 176.600 -0.004 0.000 1.049 353 K CA 1.227 57.517 56.287 0.004 0.000 0.931 353 K CB -0.454 32.044 32.500 -0.004 0.000 0.714 353 K HN 0.263 nan 8.250 nan 0.000 0.440 354 A N 0.901 123.715 122.820 -0.010 0.000 1.908 354 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 354 A C 2.335 179.914 177.584 -0.009 0.000 1.181 354 A CA 1.962 53.992 52.037 -0.013 0.000 0.627 354 A CB -0.937 18.052 19.000 -0.018 0.000 0.818 354 A HN 0.507 nan 8.150 nan 0.000 0.445 355 A N -2.224 120.594 122.820 -0.003 0.000 2.066 355 A HA 0.360 4.679 4.320 -0.001 0.000 0.218 355 A C 1.922 179.507 177.584 0.003 0.000 1.157 355 A CA 1.553 53.591 52.037 0.001 0.000 0.670 355 A CB -0.749 18.257 19.000 0.009 0.000 0.804 355 A HN 1.941 nan 8.150 nan 0.000 0.453 356 G N -1.264 107.538 108.800 0.004 0.000 2.168 356 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.197 356 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.197 356 G C -0.194 174.711 174.900 0.008 0.000 0.997 356 G CA 0.232 45.334 45.100 0.003 0.000 0.658 356 G HN 0.477 nan 8.290 nan 0.000 0.513 357 D N 0.797 121.207 120.400 0.017 0.000 2.485 357 D HA 0.353 4.993 4.640 -0.001 0.000 0.221 357 D C 1.270 177.584 176.300 0.023 0.000 1.112 357 D CA -0.593 53.420 54.000 0.022 0.000 0.911 357 D CB 0.064 40.887 40.800 0.037 0.000 1.019 357 D HN 0.131 nan 8.370 nan 0.000 0.516 358 N N 1.744 120.451 118.700 0.011 0.000 2.300 358 N HA -0.026 4.713 4.740 -0.001 0.000 0.179 358 N C 0.933 176.444 175.510 0.001 0.000 1.016 358 N CA 0.184 53.238 53.050 0.007 0.000 0.876 358 N CB -0.048 38.440 38.487 0.001 0.000 0.979 358 N HN 0.425 nan 8.380 nan 0.000 0.432 362 N N 0.357 119.059 118.700 0.004 0.000 2.166 362 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 362 N C 1.835 177.323 175.510 -0.036 0.000 1.019 362 N CA 1.592 54.634 53.050 -0.012 0.000 0.856 362 N CB -0.145 38.331 38.487 -0.017 0.000 0.993 362 N HN 0.669 nan 8.380 nan 0.000 0.426 363 Q N -0.069 119.674 119.800 -0.095 0.000 2.050 363 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 363 Q C 1.437 177.331 176.000 -0.178 0.000 0.980 363 Q CA 1.438 57.136 55.803 -0.174 0.000 0.840 363 Q CB -0.201 28.359 28.738 -0.297 0.000 0.898 363 Q HN 0.490 nan 8.270 nan 0.000 0.424 364 Y N 0.793 121.051 120.300 -0.070 0.000 2.224 364 Y HA -0.214 4.336 4.550 -0.001 0.000 0.289 364 Y C 2.348 178.183 175.900 -0.107 0.000 1.146 364 Y CA 1.388 59.415 58.100 -0.123 0.000 1.182 364 Y CB -0.256 38.101 38.460 -0.172 0.000 0.983 364 Y HN 0.131 nan 8.280 nan 0.000 0.524 365 E N -0.325 119.911 120.200 0.061 0.000 2.077 365 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 365 E C 2.165 178.779 176.600 0.024 0.000 0.989 365 E CA 1.925 58.333 56.400 0.013 0.000 0.800 365 E CB -0.361 29.342 29.700 0.005 0.000 0.746 365 E HN 0.325 nan 8.360 nan 0.000 0.452 366 T N 0.653 115.218 114.554 0.018 0.000 2.746 366 T HA -0.105 4.245 4.350 -0.001 0.000 0.267 366 T C 1.826 176.554 174.700 0.047 0.000 1.039 366 T CA 1.235 63.349 62.100 0.024 0.000 1.142 366 T CB -0.239 68.630 68.868 0.002 0.000 0.866 366 T HN 0.116 nan 8.240 nan 0.000 0.444 367 L N 0.708 121.961 121.223 0.050 0.000 2.046 367 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 367 L C 3.037 179.980 176.870 0.123 0.000 1.077 367 L CA 1.286 56.182 54.840 0.094 0.000 0.747 367 L CB -0.661 41.476 42.059 0.130 0.000 0.896 367 L HN 0.236 nan 8.230 nan 0.000 0.432 368 A N 0.223 123.096 122.820 0.090 0.000 1.902 368 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 368 A C 2.046 179.799 177.584 0.281 0.000 1.181 368 A CA 1.896 53.998 52.037 0.107 0.000 0.623 368 A CB -0.576 18.327 19.000 -0.160 0.000 0.818 368 A HN 0.431 nan 8.150 nan 0.000 0.443 369 N N 0.660 119.467 118.700 0.179 0.000 2.104 369 N HA -0.114 4.625 4.740 -0.001 0.000 0.190 369 N C 1.817 177.408 175.510 0.135 0.000 1.024 369 N CA 1.648 54.799 53.050 0.168 0.000 0.853 369 N CB -0.621 37.925 38.487 0.099 0.000 1.008 369 N HN 0.482 nan 8.380 nan 0.000 0.424 370 A N 0.966 123.855 122.820 0.115 0.000 1.898 370 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 370 A C 2.275 179.922 177.584 0.106 0.000 1.181 370 A CA 1.250 53.343 52.037 0.093 0.000 0.620 370 A CB -0.457 18.590 19.000 0.078 0.000 0.819 370 A HN 0.220 nan 8.150 nan 0.000 0.442 371 R N -0.716 119.876 120.500 0.153 0.000 2.081 371 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 371 R C 2.463 178.811 176.300 0.081 0.000 1.131 371 R CA 1.607 57.796 56.100 0.149 0.000 0.960 371 R CB -0.283 30.155 30.300 0.230 0.000 0.856 371 R HN 0.707 nan 8.270 nan 0.000 0.436 372 Q N 0.240 120.082 119.800 0.069 0.000 2.096 372 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 372 Q C 1.475 177.437 176.000 -0.063 0.000 0.982 372 Q CA 1.433 57.148 55.803 -0.147 0.000 0.850 372 Q CB 0.170 28.799 28.738 -0.181 0.000 0.901 372 Q HN 0.146 nan 8.270 nan 0.000 0.422 373 K N -0.434 119.969 120.400 0.005 0.000 2.097 373 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 373 K C 1.990 178.606 176.600 0.027 0.000 1.049 373 K CA 1.215 57.507 56.287 0.008 0.000 0.933 373 K CB -0.797 31.718 32.500 0.024 0.000 0.717 373 K HN 0.357 nan 8.250 nan 0.000 0.442 374 G N 1.540 110.382 108.800 0.070 0.000 2.404 374 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.215 374 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.215 374 G C 1.737 176.721 174.900 0.140 0.000 1.174 374 G CA 0.622 45.812 45.100 0.150 0.000 0.780 374 G HN 0.203 nan 8.290 nan 0.000 0.537 375 I N 0.677 121.288 120.570 0.068 0.000 2.163 375 I HA -0.163 4.007 4.170 -0.001 0.000 0.243 375 I C 2.737 178.944 176.117 0.150 0.000 1.085 375 I CA 1.202 62.550 61.300 0.078 0.000 1.347 375 I CB -0.163 37.812 38.000 -0.042 0.000 1.044 375 I HN 0.101 nan 8.210 nan 0.000 0.408 376 E N 0.692 120.938 120.200 0.076 0.000 2.153 376 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 376 E C 2.040 178.654 176.600 0.023 0.000 0.988 376 E CA 1.173 57.614 56.400 0.068 0.000 0.811 376 E CB -0.138 29.540 29.700 -0.036 0.000 0.746 376 E HN 0.495 nan 8.360 nan 0.000 0.466 377 K N -0.517 119.842 120.400 -0.069 0.000 2.099 377 K HA -0.051 4.269 4.320 -0.001 0.000 0.203 377 K C 1.482 177.826 176.600 -0.426 0.000 1.047 377 K CA 0.684 56.789 56.287 -0.302 0.000 0.963 377 K CB 0.093 32.290 32.500 -0.504 0.000 0.759 377 K HN 0.018 nan 8.250 nan 0.000 0.451 378 Y N -0.175 120.122 120.300 -0.005 0.000 2.458 378 Y HA 0.231 4.781 4.550 -0.001 0.000 0.254 378 Y C 0.994 176.953 175.900 0.098 0.000 1.120 378 Y CA 0.142 58.188 58.100 -0.090 0.000 1.282 378 Y CB 0.662 38.854 38.460 -0.447 0.000 1.109 378 Y HN -0.055 nan 8.280 nan 0.000 0.526 379 L N -0.832 120.561 121.223 0.283 0.000 2.959 379 L HA 0.165 4.504 4.340 -0.001 0.000 0.259 379 L C -0.318 176.833 176.870 0.469 0.000 1.185 379 L CA -0.071 54.973 54.840 0.341 0.000 0.998 379 L CB 0.637 42.862 42.059 0.277 0.000 1.337 379 L HN 0.238 nan 8.230 nan 0.000 0.555 380 W N 1.813 123.192 121.300 0.131 0.000 2.475 380 W HA 0.316 4.976 4.660 -0.001 0.000 0.317 380 W C -0.930 175.542 176.519 -0.079 0.000 1.046 380 W CA -0.574 56.729 57.345 -0.070 0.000 1.215 380 W CB 1.393 30.714 29.460 -0.232 0.000 1.335 380 W HN -0.089 nan 8.180 nan 0.000 0.471 381 N N 4.621 122.835 118.700 -0.809 0.000 2.469 381 N HA -0.020 4.719 4.740 -0.001 0.000 0.239 381 N C 0.360 175.210 175.510 -1.099 0.000 1.053 381 N CA 0.369 52.980 53.050 -0.731 0.000 0.937 381 N CB 0.891 39.023 38.487 -0.591 0.000 1.163 381 N HN 0.432 nan 8.380 nan 0.000 0.509 382 D N 2.161 122.208 120.400 -0.589 0.000 2.149 382 D HA -0.152 4.487 4.640 -0.001 0.000 0.201 382 D C 1.576 177.702 176.300 -0.290 0.000 0.972 382 D CA 0.996 54.830 54.000 -0.276 0.000 0.835 382 D CB 0.271 41.108 40.800 0.060 0.000 0.966 382 D HN 0.710 nan 8.370 nan 0.000 0.476 383 Q N -0.280 119.337 119.800 -0.304 0.000 2.096 383 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 383 Q C 1.543 177.288 176.000 -0.426 0.000 0.982 383 Q CA 1.276 56.908 55.803 -0.284 0.000 0.850 383 Q CB 0.140 28.741 28.738 -0.228 0.000 0.901 383 Q HN 0.214 nan 8.270 nan 0.000 0.422 384 Q N -1.110 118.259 119.800 -0.718 0.000 2.339 384 Q HA 0.119 4.459 4.340 -0.001 0.000 0.205 384 Q C 0.954 176.267 176.000 -1.145 0.000 0.925 384 Q CA 1.008 56.131 55.803 -1.134 0.000 0.898 384 Q CB 0.787 28.378 28.738 -1.911 0.000 1.013 384 Q HN 0.598 nan 8.270 nan 0.000 0.504 385 G N 1.341 109.539 108.800 -1.002 0.000 2.248 385 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.252 385 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.252 385 G C -0.689 173.782 174.900 -0.714 0.000 1.085 385 G CA 0.355 45.055 45.100 -0.667 0.000 0.845 385 G HN 0.230 nan 8.290 nan 0.000 0.494 386 W N -2.265 118.337 121.300 -1.163 0.000 3.137 386 W HA 0.763 5.423 4.660 -0.001 0.000 0.324 386 W C -0.556 175.462 176.519 -0.836 0.000 1.253 386 W CA -3.252 53.624 57.345 -0.783 0.000 1.183 386 W CB 0.507 29.821 29.460 -0.243 0.000 1.424 386 W HN 0.106 nan 8.180 nan 0.000 0.566 387 Y N 1.993 122.433 120.300 0.234 0.000 2.457 387 Y HA 0.472 5.021 4.550 -0.001 0.000 0.341 387 Y C 0.889 176.923 175.900 0.224 0.000 1.240 387 Y CA 1.190 59.457 58.100 0.280 0.000 1.437 387 Y CB 0.658 39.312 38.460 0.325 0.000 1.328 387 Y HN 0.783 nan 8.280 nan 0.000 0.588 388 A N 1.398 124.416 122.820 0.330 0.000 2.586 388 A HA 0.453 4.773 4.320 -0.001 0.000 0.290 388 A C -1.464 176.219 177.584 0.165 0.000 1.086 388 A CA -1.117 51.043 52.037 0.205 0.000 0.665 388 A CB 0.959 20.083 19.000 0.206 0.000 1.279 388 A HN 0.585 nan 8.150 nan 0.000 0.423 389 D N -0.252 120.200 120.400 0.088 0.000 2.358 389 D HA 0.376 5.015 4.640 -0.001 0.000 0.244 389 D C -1.039 175.371 176.300 0.183 0.000 1.163 389 D CA 0.758 54.824 54.000 0.109 0.000 0.945 389 D CB 0.668 41.496 40.800 0.047 0.000 1.152 389 D HN 0.439 nan 8.370 nan 0.000 0.451 390 Y N 0.449 120.793 120.300 0.073 0.000 2.360 390 Y HA 0.165 4.715 4.550 -0.001 0.000 0.337 390 Y C -0.468 175.457 175.900 0.042 0.000 1.039 390 Y CA -0.772 57.373 58.100 0.076 0.000 1.109 390 Y CB 1.272 39.790 38.460 0.097 0.000 1.201 390 Y HN 0.105 nan 8.280 nan 0.000 0.458 391 D N 6.133 126.196 120.400 -0.562 0.000 2.359 391 D HA 0.155 4.794 4.640 -0.001 0.000 0.230 391 D C 0.513 176.467 176.300 -0.577 0.000 1.118 391 D CA 0.039 53.797 54.000 -0.403 0.000 0.844 391 D CB 1.058 41.685 40.800 -0.288 0.000 1.059 391 D HN 0.847 nan 8.370 nan 0.000 0.493 392 L N 3.371 124.409 121.223 -0.308 0.000 2.465 392 L HA -0.059 4.281 4.340 -0.001 0.000 0.224 392 L C 2.175 178.763 176.870 -0.469 0.000 1.145 392 L CA 0.592 55.245 54.840 -0.311 0.000 0.834 392 L CB -0.005 41.989 42.059 -0.108 0.000 0.944 392 L HN 0.260 nan 8.230 nan 0.000 0.451 393 K N 0.261 120.459 120.400 -0.336 0.000 2.044 393 K HA -0.077 4.243 4.320 -0.001 0.000 0.204 393 K C 2.218 178.652 176.600 -0.277 0.000 1.045 393 K CA 1.411 57.547 56.287 -0.252 0.000 0.951 393 K CB 0.113 32.540 32.500 -0.122 0.000 0.738 393 K HN 0.231 nan 8.250 nan 0.000 0.443 394 S N -0.719 114.831 115.700 -0.250 0.000 2.524 394 S HA -0.003 4.467 4.470 -0.001 0.000 0.216 394 S C -0.209 174.365 174.600 -0.044 0.000 0.987 394 S CA -0.102 58.032 58.200 -0.111 0.000 0.909 394 S CB -0.264 62.883 63.200 -0.088 0.000 0.781 394 S HN 0.365 nan 8.310 nan 0.000 0.521 395 H N 2.155 121.125 119.070 -0.166 0.000 2.819 395 H HA -0.100 4.456 4.556 -0.001 0.000 0.315 395 H C -0.136 175.131 175.328 -0.101 0.000 1.242 395 H CA 1.443 57.426 56.048 -0.108 0.000 1.157 395 H CB -2.048 27.753 29.762 0.065 0.000 1.451 395 H HN 0.777 nan 8.280 nan 0.000 0.430 396 K N -1.755 118.446 120.400 -0.331 0.000 2.548 396 K HA 0.605 4.924 4.320 -0.001 0.000 0.282 396 K C -0.372 176.096 176.600 -0.219 0.000 1.006 396 K CA -0.995 55.226 56.287 -0.109 0.000 0.892 396 K CB 1.897 34.404 32.500 0.011 0.000 1.499 396 K HN -0.066 nan 8.250 nan 0.000 0.433 397 V N 2.050 122.028 119.914 0.107 0.000 2.572 397 V HA 0.150 4.269 4.120 -0.001 0.000 0.291 397 V C 0.630 176.732 176.094 0.013 0.000 1.039 397 V CA -0.329 62.054 62.300 0.139 0.000 1.055 397 V CB 0.175 32.089 31.823 0.151 0.000 0.969 397 V HN 0.582 nan 8.190 nan 0.000 0.482 398 R N 3.445 123.955 120.500 0.017 0.000 2.679 398 R HA 0.207 4.546 4.340 -0.001 0.000 0.269 398 R C 0.859 177.181 176.300 0.036 0.000 1.076 398 R CA -0.452 55.650 56.100 0.004 0.000 1.160 398 R CB 0.360 30.661 30.300 0.002 0.000 1.054 398 R HN 0.653 nan 8.270 nan 0.000 0.507 399 N N 0.738 119.464 118.700 0.043 0.000 2.405 399 N HA -0.096 4.643 4.740 -0.001 0.000 0.175 399 N C 0.106 175.773 175.510 0.261 0.000 1.051 399 N CA 0.376 53.483 53.050 0.095 0.000 0.899 399 N CB 0.341 38.849 38.487 0.035 0.000 1.000 399 N HN 0.509 nan 8.380 nan 0.000 0.451 400 Q N 1.596 121.477 119.800 0.135 0.000 2.311 400 Q HA 0.047 4.386 4.340 -0.001 0.000 0.272 400 Q C -0.638 175.328 176.000 -0.057 0.000 1.012 400 Q CA -0.298 55.534 55.803 0.048 0.000 0.891 400 Q CB 0.564 29.283 28.738 -0.032 0.000 1.201 400 Q HN 0.051 nan 8.270 nan 0.000 0.391 401 L N 5.181 126.160 121.223 -0.406 0.000 2.313 401 L HA 0.329 4.668 4.340 -0.001 0.000 0.282 401 L C -0.416 176.230 176.870 -0.374 0.000 1.092 401 L CA 0.584 54.918 54.840 -0.843 0.000 0.831 401 L CB 0.969 42.027 42.059 -1.668 0.000 1.159 401 L HN 0.783 nan 8.230 nan 0.000 0.442 402 T N 1.512 115.937 114.554 -0.215 0.000 2.907 402 T HA 0.682 5.031 4.350 -0.001 0.000 0.290 402 T C 0.964 175.727 174.700 0.106 0.000 1.066 402 T CA -0.292 61.811 62.100 0.004 0.000 1.012 402 T CB 1.440 70.327 68.868 0.031 0.000 1.184 402 T HN 0.629 nan 8.240 nan 0.000 0.522 403 A N 0.657 123.659 122.820 0.304 0.000 2.076 403 A HA 0.230 4.549 4.320 -0.001 0.000 0.220 403 A C 2.510 180.353 177.584 0.431 0.000 1.160 403 A CA 1.856 54.092 52.037 0.331 0.000 0.653 403 A CB -1.502 17.699 19.000 0.335 0.000 0.801 403 A HN 1.405 nan 8.150 nan 0.000 0.455 404 A N -0.141 122.930 122.820 0.417 0.000 2.084 404 A HA 0.099 4.418 4.320 -0.001 0.000 0.221 404 A C 2.306 180.061 177.584 0.284 0.000 1.161 404 A CA 1.830 54.023 52.037 0.261 0.000 0.653 404 A CB -0.773 18.039 19.000 -0.314 0.000 0.802 404 A HN 1.124 nan 8.150 nan 0.000 0.457 405 A N -0.959 121.989 122.820 0.213 0.000 2.172 405 A HA 0.111 4.431 4.320 -0.001 0.000 0.216 405 A C 1.715 179.471 177.584 0.286 0.000 1.154 405 A CA 1.059 53.252 52.037 0.260 0.000 0.701 405 A CB -0.275 18.855 19.000 0.217 0.000 0.789 405 A HN 0.375 nan 8.150 nan 0.000 0.465 406 L N -1.820 119.560 121.223 0.261 0.000 2.395 406 L HA 0.056 4.396 4.340 -0.001 0.000 0.218 406 L C 1.875 178.831 176.870 0.144 0.000 1.130 406 L CA 1.030 55.974 54.840 0.173 0.000 0.826 406 L CB -1.657 40.459 42.059 0.095 0.000 0.941 406 L HN 0.400 nan 8.230 nan 0.000 0.451 407 F N 1.161 121.159 119.950 0.081 0.000 2.126 407 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 407 F C -0.101 175.731 175.800 0.055 0.000 1.096 407 F CA 1.617 59.688 58.000 0.119 0.000 1.255 407 F CB -1.821 37.237 39.000 0.096 0.000 0.997 407 F HN 0.179 nan 8.300 nan 0.000 0.479 408 P HA -0.169 nan 4.420 nan 0.000 0.218 408 P C 1.647 178.899 177.300 -0.080 0.000 1.148 408 P CA 1.306 64.273 63.100 -0.222 0.000 0.822 408 P CB 0.002 31.197 31.700 -0.842 0.000 0.784 409 L N -2.693 118.526 121.223 -0.006 0.000 2.072 409 L HA -0.120 4.219 4.340 -0.001 0.000 0.205 409 L C 2.445 179.484 176.870 0.281 0.000 1.079 409 L CA 1.486 56.408 54.840 0.137 0.000 0.752 409 L CB -1.566 40.515 42.059 0.038 0.000 0.906 409 L HN -0.068 nan 8.230 nan 0.000 0.436 410 Y N 0.386 120.706 120.300 0.034 0.000 2.207 410 Y HA -0.196 4.353 4.550 -0.001 0.000 0.287 410 Y C 2.149 178.076 175.900 0.045 0.000 1.156 410 Y CA 1.709 59.798 58.100 -0.019 0.000 1.182 410 Y CB -0.123 38.227 38.460 -0.182 0.000 0.979 410 Y HN 0.075 nan 8.280 nan 0.000 0.521 411 V N -2.460 117.481 119.914 0.045 0.000 3.647 411 V HA 0.251 4.371 4.120 -0.001 0.000 0.279 411 V C 0.424 176.613 176.094 0.159 0.000 1.314 411 V CA 0.706 63.024 62.300 0.031 0.000 1.125 411 V CB -1.089 30.849 31.823 0.192 0.000 0.907 411 V HN 0.481 nan 8.190 nan 0.000 0.434 412 N N 0.036 118.829 118.700 0.156 0.000 2.747 412 N HA -0.216 4.524 4.740 -0.001 0.000 0.249 412 N C 0.929 176.535 175.510 0.160 0.000 1.107 412 N CA 0.930 54.092 53.050 0.186 0.000 0.707 412 N CB -1.239 37.284 38.487 0.060 0.000 1.054 412 N HN 0.793 nan 8.380 nan 0.000 0.555 413 A N -0.828 121.960 122.820 -0.054 0.000 2.021 413 A HA 0.519 4.839 4.320 -0.001 0.000 0.216 413 A C 1.285 178.752 177.584 -0.196 0.000 1.163 413 A CA 0.978 52.741 52.037 -0.457 0.000 0.676 413 A CB 0.085 18.605 19.000 -0.799 0.000 0.818 413 A HN 0.571 nan 8.150 nan 0.000 0.453 414 A N 0.217 123.003 122.820 -0.056 0.000 2.425 414 A HA 0.568 4.887 4.320 -0.001 0.000 0.249 414 A C 0.744 178.350 177.584 0.037 0.000 1.084 414 A CA 0.124 52.139 52.037 -0.036 0.000 0.781 414 A CB -0.235 18.670 19.000 -0.159 0.000 1.019 414 A HN 1.270 nan 8.150 nan 0.000 0.490 415 A N 2.057 124.861 122.820 -0.027 0.000 2.445 415 A HA 0.358 4.677 4.320 -0.001 0.000 0.242 415 A C 1.262 178.823 177.584 -0.039 0.000 1.075 415 A CA -0.274 51.740 52.037 -0.039 0.000 0.777 415 A CB 0.212 19.129 19.000 -0.139 0.000 1.013 415 A HN 0.830 nan 8.150 nan 0.000 0.493 416 K N 1.291 121.732 120.400 0.068 0.000 2.074 416 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 416 K C 1.297 177.887 176.600 -0.016 0.000 1.048 416 K CA 2.241 58.592 56.287 0.106 0.000 0.926 416 K CB -0.370 32.211 32.500 0.134 0.000 0.713 416 K HN 0.924 nan 8.250 nan 0.000 0.444 417 D N 0.255 120.617 120.400 -0.064 0.000 2.224 417 D HA -0.080 4.560 4.640 -0.001 0.000 0.205 417 D C 1.820 178.040 176.300 -0.133 0.000 0.965 417 D CA 0.788 54.739 54.000 -0.081 0.000 0.852 417 D CB 0.256 41.001 40.800 -0.092 0.000 0.947 417 D HN 0.106 nan 8.370 nan 0.000 0.494 418 R N -0.283 120.068 120.500 -0.248 0.000 2.127 418 R HA 0.197 4.537 4.340 -0.001 0.000 0.217 418 R C 2.304 178.554 176.300 -0.083 0.000 1.074 418 R CA 0.836 56.718 56.100 -0.362 0.000 0.991 418 R CB -0.101 29.724 30.300 -0.792 0.000 0.895 418 R HN 0.124 nan 8.270 nan 0.000 0.450 419 A N 1.781 124.492 122.820 -0.182 0.000 1.933 419 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 419 A C 1.646 179.185 177.584 -0.075 0.000 1.175 419 A CA 1.473 53.345 52.037 -0.275 0.000 0.628 419 A CB -0.394 18.068 19.000 -0.898 0.000 0.814 419 A HN 0.235 nan 8.150 nan 0.000 0.444 420 N N 0.350 119.034 118.700 -0.027 0.000 2.142 420 N HA -0.066 4.673 4.740 -0.001 0.000 0.186 420 N C 0.822 176.376 175.510 0.074 0.000 1.023 420 N CA 0.863 53.934 53.050 0.034 0.000 0.852 420 N CB -0.344 38.164 38.487 0.035 0.000 0.998 420 N HN 0.537 nan 8.380 nan 0.000 0.424 424 T N 1.141 115.754 114.554 0.097 0.000 2.708 424 T HA 0.032 4.382 4.350 -0.001 0.000 0.266 424 T C 2.172 176.935 174.700 0.106 0.000 1.037 424 T CA 2.345 64.499 62.100 0.090 0.000 1.146 424 T CB -0.515 68.412 68.868 0.098 0.000 0.865 424 T HN 0.936 nan 8.240 nan 0.000 0.435 425 A N 1.370 124.302 122.820 0.187 0.000 1.940 425 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 425 A C 2.553 180.225 177.584 0.147 0.000 1.176 425 A CA 2.171 54.367 52.037 0.264 0.000 0.631 425 A CB -1.315 17.898 19.000 0.356 0.000 0.814 425 A HN 0.489 nan 8.150 nan 0.000 0.446 426 T N -0.091 114.524 114.554 0.101 0.000 2.674 426 T HA -0.135 4.214 4.350 -0.001 0.000 0.265 426 T C 1.967 176.688 174.700 0.034 0.000 1.039 426 T CA 1.699 63.836 62.100 0.062 0.000 1.150 426 T CB -0.201 68.701 68.868 0.057 0.000 0.864 426 T HN 0.538 nan 8.240 nan 0.000 0.427 427 K N 0.474 120.887 120.400 0.022 0.000 2.026 427 K HA -0.087 4.232 4.320 -0.001 0.000 0.208 427 K C 2.607 179.184 176.600 -0.037 0.000 1.048 427 K CA 1.603 57.890 56.287 0.000 0.000 0.929 427 K CB -0.380 32.122 32.500 0.003 0.000 0.713 427 K HN 0.262 nan 8.250 nan 0.000 0.439 428 T N -0.001 114.493 114.554 -0.101 0.000 2.777 428 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 428 T C 1.450 175.925 174.700 -0.375 0.000 1.040 428 T CA 1.091 63.020 62.100 -0.284 0.000 1.141 428 T CB -0.072 68.530 68.868 -0.444 0.000 0.868 428 T HN 0.295 nan 8.240 nan 0.000 0.444 429 H N -0.961 118.114 119.070 0.009 0.000 2.800 429 H HA 0.401 4.957 4.556 -0.001 0.000 0.257 429 H C 1.854 177.165 175.328 -0.028 0.000 0.967 429 H CA 0.314 56.346 56.048 -0.027 0.000 1.192 429 H CB 0.517 30.216 29.762 -0.105 0.000 1.441 429 H HN 0.248 nan 8.280 nan 0.000 0.461 430 L N 0.430 121.704 121.223 0.085 0.000 2.577 430 L HA 0.127 4.466 4.340 -0.001 0.000 0.225 430 L C 0.339 177.243 176.870 0.057 0.000 1.053 430 L CA -0.115 54.760 54.840 0.058 0.000 0.866 430 L CB 0.464 42.547 42.059 0.040 0.000 1.132 430 L HN -0.007 nan 8.230 nan 0.000 0.486 431 L N 1.632 122.886 121.223 0.052 0.000 2.410 431 L HA 0.165 4.505 4.340 -0.001 0.000 0.273 431 L C -0.192 176.743 176.870 0.108 0.000 1.144 431 L CA 0.835 55.714 54.840 0.066 0.000 0.863 431 L CB 0.132 42.208 42.059 0.029 0.000 1.140 431 L HN 0.092 nan 8.230 nan 0.000 0.463 432 Q N 5.339 125.235 119.800 0.160 0.000 2.496 432 Q HA 0.455 4.794 4.340 -0.001 0.000 0.286 432 Q C -2.016 174.119 176.000 0.225 0.000 1.103 432 Q CA -1.851 54.042 55.803 0.151 0.000 0.813 432 Q CB 1.202 30.001 28.738 0.101 0.000 1.444 432 Q HN 0.302 nan 8.270 nan 0.000 0.443 433 P HA -0.115 nan 4.420 nan 0.000 0.216 433 P C 0.691 177.945 177.300 -0.076 0.000 1.150 433 P CA 1.672 64.721 63.100 -0.085 0.000 0.843 433 P CB 0.230 31.892 31.700 -0.063 0.000 0.787 434 G N -2.345 106.489 108.800 0.057 0.000 3.337 434 G HA2 0.495 4.454 3.960 -0.001 0.000 0.246 434 G HA3 0.495 4.454 3.960 -0.001 0.000 0.246 434 G C 0.464 175.484 174.900 0.200 0.000 1.131 434 G CA 0.317 45.471 45.100 0.090 0.000 0.773 434 G HN 0.573 nan 8.290 nan 0.000 0.544 435 G N -0.579 108.378 108.800 0.262 0.000 2.315 435 G HA2 0.204 4.164 3.960 -0.001 0.000 0.296 435 G HA3 0.204 4.164 3.960 -0.001 0.000 0.296 435 G C -1.373 173.614 174.900 0.144 0.000 1.289 435 G CA -0.701 44.554 45.100 0.258 0.000 0.996 435 G HN 0.672 nan 8.290 nan 0.000 0.487 436 L N 1.250 122.506 121.223 0.055 0.000 2.315 436 L HA 0.534 4.874 4.340 -0.001 0.000 0.283 436 L C 0.539 177.425 176.870 0.026 0.000 1.089 436 L CA -0.742 54.112 54.840 0.024 0.000 0.833 436 L CB 0.491 42.536 42.059 -0.023 0.000 1.170 436 L HN 0.589 nan 8.230 nan 0.000 0.442 437 N N 2.691 121.419 118.700 0.047 0.000 2.492 437 N HA 0.048 4.787 4.740 -0.001 0.000 0.260 437 N C 0.865 176.411 175.510 0.060 0.000 1.215 437 N CA 0.354 53.432 53.050 0.046 0.000 0.923 437 N CB 1.360 39.876 38.487 0.048 0.000 1.092 437 N HN 0.724 nan 8.380 nan 0.000 0.448 438 T N 0.005 114.599 114.554 0.067 0.000 2.737 438 T HA -0.046 4.303 4.350 -0.001 0.000 0.265 438 T C 0.873 175.666 174.700 0.156 0.000 1.038 438 T CA 1.595 63.750 62.100 0.091 0.000 1.144 438 T CB -0.103 68.789 68.868 0.040 0.000 0.866 438 T HN 0.799 nan 8.240 nan 0.000 0.434 439 T N -1.716 112.904 114.554 0.111 0.000 2.696 439 T HA 0.454 4.804 4.350 -0.001 0.000 0.291 439 T C 0.328 175.046 174.700 0.031 0.000 1.095 439 T CA -0.736 61.410 62.100 0.077 0.000 1.026 439 T CB 1.694 70.621 68.868 0.097 0.000 1.390 439 T HN -0.150 nan 8.240 nan 0.000 0.513 440 S N -0.268 115.428 115.700 -0.007 0.000 2.577 440 S HA 0.371 4.841 4.470 -0.001 0.000 0.219 440 S C 0.102 174.710 174.600 0.013 0.000 0.962 440 S CA -0.375 57.824 58.200 -0.001 0.000 0.921 440 S CB -0.050 63.128 63.200 -0.036 0.000 0.789 440 S HN 0.586 nan 8.310 nan 0.000 0.497 441 V N 2.769 122.698 119.914 0.025 0.000 2.409 441 V HA 0.296 4.415 4.120 -0.001 0.000 0.291 441 V C -0.262 175.859 176.094 0.045 0.000 1.020 441 V CA -0.882 61.438 62.300 0.032 0.000 0.848 441 V CB 1.659 33.502 31.823 0.032 0.000 0.990 441 V HN 0.170 nan 8.190 nan 0.000 0.430 442 K N 2.937 123.360 120.400 0.038 0.000 2.231 442 K HA 0.226 4.546 4.320 -0.001 0.000 0.275 442 K C 0.908 177.535 176.600 0.045 0.000 1.105 442 K CA -0.003 56.307 56.287 0.039 0.000 0.931 442 K CB 0.796 33.312 32.500 0.026 0.000 1.296 442 K HN 0.805 nan 8.250 nan 0.000 0.446 443 S N 1.195 116.933 115.700 0.062 0.000 2.524 443 S HA 0.091 4.561 4.470 -0.001 0.000 0.216 443 S C 1.488 176.129 174.600 0.068 0.000 0.987 443 S CA 0.300 58.542 58.200 0.070 0.000 0.909 443 S CB 0.096 63.355 63.200 0.098 0.000 0.781 443 S HN 0.842 nan 8.310 nan 0.000 0.521 444 G N 0.589 109.425 108.800 0.062 0.000 2.199 444 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.254 444 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.254 444 G C -0.005 174.947 174.900 0.087 0.000 0.982 444 G CA 0.197 45.332 45.100 0.058 0.000 0.632 444 G HN 0.531 nan 8.290 nan 0.000 0.529 445 Q N -0.131 119.747 119.800 0.130 0.000 2.212 445 Q HA 0.444 4.784 4.340 -0.001 0.000 0.238 445 Q C 1.670 177.773 176.000 0.172 0.000 0.955 445 Q CA 0.214 56.137 55.803 0.199 0.000 0.906 445 Q CB 0.837 29.755 28.738 0.301 0.000 1.215 445 Q HN 0.721 nan 8.270 nan 0.000 0.478 446 Q N -0.756 119.164 119.800 0.199 0.000 2.269 446 Q HA -0.044 4.296 4.340 -0.001 0.000 0.201 446 Q C -0.126 175.948 176.000 0.124 0.000 0.946 446 Q CA 0.819 56.698 55.803 0.127 0.000 0.877 446 Q CB 0.018 28.831 28.738 0.124 0.000 0.963 446 Q HN 0.501 nan 8.270 nan 0.000 0.472 447 W N 2.594 123.995 121.300 0.169 0.000 1.603 447 W HA 0.418 5.077 4.660 -0.001 0.000 0.392 447 W C -0.713 175.822 176.519 0.027 0.000 0.661 447 W CA -0.356 56.956 57.345 -0.055 0.000 2.021 447 W CB 0.408 29.682 29.460 -0.311 0.000 1.759 447 W HN 0.059 nan 8.180 nan 0.000 0.334 448 D N -0.600 119.907 120.400 0.179 0.000 2.671 448 D HA 0.302 4.942 4.640 -0.001 0.000 0.273 448 D C -0.548 175.801 176.300 0.083 0.000 1.264 448 D CA -0.712 53.373 54.000 0.142 0.000 0.788 448 D CB 1.328 42.213 40.800 0.142 0.000 1.324 448 D HN -0.061 nan 8.370 nan 0.000 0.424 449 A N 1.265 124.124 122.820 0.064 0.000 2.587 449 A HA 0.262 4.582 4.320 -0.001 0.000 0.233 449 A C -1.743 175.853 177.584 0.020 0.000 1.049 449 A CA -0.109 51.950 52.037 0.036 0.000 0.754 449 A CB -0.117 18.904 19.000 0.035 0.000 0.977 449 A HN 0.313 nan 8.150 nan 0.000 0.509 450 P HA 0.103 nan 4.420 nan 0.000 0.254 450 P C -0.695 176.582 177.300 -0.038 0.000 1.620 450 P CA -0.310 62.784 63.100 -0.009 0.000 1.050 450 P CB -0.108 31.584 31.700 -0.013 0.000 1.539 451 N N 0.784 119.447 118.700 -0.063 0.000 2.514 451 N HA 0.354 5.093 4.740 -0.001 0.000 0.277 451 N C 0.625 176.054 175.510 -0.136 0.000 1.126 451 N CA 0.203 53.150 53.050 -0.172 0.000 0.978 451 N CB 1.013 39.337 38.487 -0.272 0.000 1.106 451 N HN 0.052 nan 8.380 nan 0.000 0.461 452 G N 0.892 109.579 108.800 -0.189 0.000 2.478 452 G HA2 0.487 4.446 3.960 -0.001 0.000 0.317 452 G HA3 0.487 4.446 3.960 -0.001 0.000 0.317 452 G C -1.376 173.351 174.900 -0.288 0.000 1.259 452 G CA -0.571 44.461 45.100 -0.113 0.000 0.933 452 G HN 0.430 nan 8.290 nan 0.000 0.478 453 W N 1.974 123.033 121.300 -0.402 0.000 2.475 453 W HA 0.516 5.175 4.660 -0.001 0.000 0.317 453 W C 1.001 177.069 176.519 -0.752 0.000 1.046 453 W CA -0.297 56.706 57.345 -0.569 0.000 1.215 453 W CB 2.141 31.114 29.460 -0.811 0.000 1.335 453 W HN 0.742 nan 8.180 nan 0.000 0.471 454 A N 5.635 128.126 122.820 -0.549 0.000 1.915 454 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 454 A C -0.154 176.976 177.584 -0.757 0.000 1.198 454 A CA 2.201 53.826 52.037 -0.686 0.000 0.647 454 A CB -1.863 17.012 19.000 -0.207 0.000 0.825 454 A HN 0.514 nan 8.150 nan 0.000 0.456 455 P HA -0.145 nan 4.420 nan 0.000 0.216 455 P C 1.501 178.401 177.300 -0.667 0.000 1.150 455 P CA 1.139 63.327 63.100 -1.520 0.000 0.837 455 P CB -0.256 30.067 31.700 -2.295 0.000 0.786 456 L N -0.783 120.190 121.223 -0.417 0.000 2.156 456 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 456 L C 2.846 179.606 176.870 -0.184 0.000 1.095 456 L CA 1.090 55.851 54.840 -0.131 0.000 0.770 456 L CB -1.049 41.021 42.059 0.019 0.000 0.914 456 L HN -0.025 nan 8.230 nan 0.000 0.439 457 Q N -0.484 119.123 119.800 -0.322 0.000 2.119 457 Q HA -0.236 4.103 4.340 -0.001 0.000 0.201 457 Q C 1.981 177.917 176.000 -0.108 0.000 0.972 457 Q CA 1.606 57.235 55.803 -0.290 0.000 0.847 457 Q CB -0.543 27.832 28.738 -0.604 0.000 0.903 457 Q HN 0.668 nan 8.270 nan 0.000 0.433 458 W N 1.231 122.390 121.300 -0.234 0.000 2.407 458 W HA -0.116 4.543 4.660 -0.001 0.000 0.305 458 W C 1.800 178.285 176.519 -0.057 0.000 1.196 458 W CA 0.997 58.305 57.345 -0.062 0.000 1.311 458 W CB 0.122 29.627 29.460 0.075 0.000 1.135 458 W HN -0.079 nan 8.180 nan 0.000 0.514 459 V N 1.910 121.694 119.914 -0.216 0.000 2.287 459 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 459 V C 2.707 178.569 176.094 -0.387 0.000 1.053 459 V CA 2.456 64.361 62.300 -0.659 0.000 1.027 459 V CB -1.590 29.686 31.823 -0.911 0.000 0.646 459 V HN 0.271 nan 8.190 nan 0.000 0.447 460 A N 0.640 123.322 122.820 -0.231 0.000 1.877 460 A HA -0.231 4.089 4.320 -0.001 0.000 0.216 460 A C 2.521 180.040 177.584 -0.109 0.000 1.186 460 A CA 2.670 54.638 52.037 -0.115 0.000 0.620 460 A CB -1.053 17.911 19.000 -0.059 0.000 0.822 460 A HN 0.646 nan 8.150 nan 0.000 0.443 461 T N -2.369 112.085 114.554 -0.167 0.000 2.777 461 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 461 T C 1.639 176.205 174.700 -0.223 0.000 1.040 461 T CA 1.385 63.385 62.100 -0.167 0.000 1.141 461 T CB -0.349 68.422 68.868 -0.162 0.000 0.868 461 T HN 0.398 nan 8.240 nan 0.000 0.444 462 E N 1.526 121.485 120.200 -0.401 0.000 2.077 462 E HA -0.034 4.316 4.350 -0.001 0.000 0.193 462 E C 2.576 179.159 176.600 -0.029 0.000 0.989 462 E CA 1.390 57.614 56.400 -0.294 0.000 0.800 462 E CB -1.082 28.399 29.700 -0.366 0.000 0.746 462 E HN 0.682 nan 8.360 nan 0.000 0.452 463 G N 1.362 110.203 108.800 0.068 0.000 2.446 463 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 463 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 463 G C 1.781 176.788 174.900 0.178 0.000 1.168 463 G CA 0.757 45.951 45.100 0.157 0.000 0.771 463 G HN 0.175 nan 8.290 nan 0.000 0.551 464 L N -0.091 121.186 121.223 0.090 0.000 2.046 464 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 464 L C 3.219 180.161 176.870 0.121 0.000 1.077 464 L CA 0.998 55.902 54.840 0.106 0.000 0.747 464 L CB -0.331 41.759 42.059 0.051 0.000 0.896 464 L HN 0.180 nan 8.230 nan 0.000 0.432 465 Q N -0.098 119.735 119.800 0.054 0.000 2.124 465 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 465 Q C 1.914 177.930 176.000 0.027 0.000 0.977 465 Q CA 1.169 56.990 55.803 0.030 0.000 0.850 465 Q CB -0.466 28.260 28.738 -0.021 0.000 0.901 465 Q HN 0.535 nan 8.270 nan 0.000 0.429 466 N N -0.171 118.549 118.700 0.033 0.000 2.430 466 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 466 N C 0.486 175.829 175.510 -0.278 0.000 1.032 466 N CA 1.029 54.016 53.050 -0.104 0.000 0.893 466 N CB -0.085 38.342 38.487 -0.101 0.000 0.957 466 N HN 0.387 nan 8.380 nan 0.000 0.442 467 Y N -1.408 118.898 120.300 0.009 0.000 2.682 467 Y HA 0.346 4.895 4.550 -0.001 0.000 0.251 467 Y C 1.426 177.336 175.900 0.017 0.000 1.172 467 Y CA -0.192 57.918 58.100 0.016 0.000 1.186 467 Y CB 0.550 39.026 38.460 0.027 0.000 1.216 467 Y HN 0.004 nan 8.280 nan 0.000 0.540 468 G N 0.234 109.096 108.800 0.103 0.000 2.155 468 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.257 468 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.257 468 G C 0.355 175.302 174.900 0.079 0.000 0.983 468 G CA -0.126 45.016 45.100 0.070 0.000 0.676 468 G HN 0.268 nan 8.290 nan 0.000 0.528 469 Q N -0.010 119.849 119.800 0.098 0.000 3.247 469 Q HA 0.254 4.593 4.340 -0.001 0.000 0.326 469 Q C 1.635 177.670 176.000 0.058 0.000 1.402 469 Q CA 0.130 55.979 55.803 0.078 0.000 0.994 469 Q CB 0.256 29.046 28.738 0.087 0.000 1.647 469 Q HN 0.647 nan 8.270 nan 0.000 0.523 470 K N 0.175 120.606 120.400 0.052 0.000 2.155 470 K HA -0.116 4.204 4.320 -0.001 0.000 0.203 470 K C 1.500 178.130 176.600 0.051 0.000 1.052 470 K CA 0.702 57.019 56.287 0.050 0.000 0.948 470 K CB 0.451 32.981 32.500 0.050 0.000 0.728 470 K HN 0.164 nan 8.250 nan 0.000 0.448 471 E N 0.662 120.888 120.200 0.044 0.000 2.031 471 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 471 E C 2.204 178.821 176.600 0.028 0.000 0.994 471 E CA 1.151 57.573 56.400 0.037 0.000 0.800 471 E CB -0.485 29.231 29.700 0.028 0.000 0.752 471 E HN 0.049 nan 8.360 nan 0.000 0.447 472 V N 1.984 121.911 119.914 0.022 0.000 2.343 472 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 472 V C 1.608 177.703 176.094 0.002 0.000 1.051 472 V CA 1.159 63.463 62.300 0.005 0.000 1.036 472 V CB -1.076 30.756 31.823 0.016 0.000 0.654 472 V HN 0.198 nan 8.190 nan 0.000 0.451 476 I N 1.268 121.775 120.570 -0.104 0.000 2.179 476 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 476 I C 2.102 178.270 176.117 0.084 0.000 1.088 476 I CA 1.403 62.684 61.300 -0.032 0.000 1.357 476 I CB -0.162 37.824 38.000 -0.024 0.000 1.051 476 I HN -0.062 nan 8.210 nan 0.000 0.409 477 S N -0.200 115.549 115.700 0.082 0.000 2.348 477 S HA -0.218 4.252 4.470 -0.001 0.000 0.221 477 S C 1.645 176.279 174.600 0.056 0.000 1.033 477 S CA 1.490 59.731 58.200 0.069 0.000 1.010 477 S CB -0.527 62.668 63.200 -0.008 0.000 0.891 477 S HN 0.434 nan 8.310 nan 0.000 0.442 478 W N 1.574 122.938 121.300 0.107 0.000 2.358 478 W HA -0.085 4.574 4.660 -0.001 0.000 0.303 478 W C 2.477 179.124 176.519 0.214 0.000 1.208 478 W CA 1.302 58.729 57.345 0.138 0.000 1.274 478 W CB -0.589 28.951 29.460 0.135 0.000 1.138 478 W HN 0.498 nan 8.180 nan 0.000 0.515 479 H N -2.136 117.102 119.070 0.280 0.000 2.321 479 H HA -0.213 4.343 4.556 -0.001 0.000 0.300 479 H C 2.056 177.462 175.328 0.130 0.000 1.087 479 H CA 1.440 57.596 56.048 0.180 0.000 1.319 479 H CB -0.644 29.209 29.762 0.152 0.000 1.379 479 H HN 0.088 nan 8.280 nan 0.000 0.501 480 F N 1.556 121.572 119.950 0.110 0.000 2.146 480 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 480 F C 2.226 177.947 175.800 -0.132 0.000 1.096 480 F CA 0.977 58.945 58.000 -0.053 0.000 1.275 480 F CB -0.506 38.446 39.000 -0.079 0.000 1.008 480 F HN -0.025 nan 8.300 nan 0.000 0.480 481 L N -0.602 120.545 121.223 -0.127 0.000 2.046 481 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 481 L C 2.342 179.085 176.870 -0.212 0.000 1.077 481 L CA 1.853 56.536 54.840 -0.263 0.000 0.747 481 L CB -1.098 40.816 42.059 -0.240 0.000 0.896 481 L HN 0.128 nan 8.230 nan 0.000 0.432 482 T N -0.729 113.795 114.554 -0.050 0.000 2.720 482 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 482 T C 1.754 176.428 174.700 -0.043 0.000 1.037 482 T CA 1.529 63.637 62.100 0.015 0.000 1.144 482 T CB -0.292 68.639 68.868 0.105 0.000 0.864 482 T HN 0.268 nan 8.240 nan 0.000 0.444 483 N N 0.928 119.538 118.700 -0.149 0.000 2.058 483 N HA -0.085 4.655 4.740 -0.001 0.000 0.191 483 N C 1.890 177.178 175.510 -0.371 0.000 1.037 483 N CA 1.065 53.986 53.050 -0.215 0.000 0.848 483 N CB -0.663 37.651 38.487 -0.288 0.000 1.021 483 N HN 0.201 nan 8.380 nan 0.000 0.422 484 V N 1.051 120.525 119.914 -0.734 0.000 2.255 484 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 484 V C 2.542 178.522 176.094 -0.190 0.000 1.051 484 V CA 2.037 63.947 62.300 -0.650 0.000 1.018 484 V CB -0.780 30.572 31.823 -0.785 0.000 0.641 484 V HN 0.368 nan 8.190 nan 0.000 0.445 485 Q N -0.219 119.500 119.800 -0.135 0.000 2.061 485 Q HA -0.254 4.086 4.340 -0.001 0.000 0.204 485 Q C 2.204 178.282 176.000 0.130 0.000 0.984 485 Q CA 2.400 58.213 55.803 0.018 0.000 0.846 485 Q CB -0.604 28.137 28.738 0.004 0.000 0.902 485 Q HN 0.815 nan 8.270 nan 0.000 0.421 486 H N -1.600 117.454 119.070 -0.026 0.000 2.353 486 H HA -0.102 4.454 4.556 -0.001 0.000 0.300 486 H C 1.363 176.689 175.328 -0.003 0.000 1.090 486 H CA 1.542 57.582 56.048 -0.014 0.000 1.327 486 H CB 0.330 30.076 29.762 -0.028 0.000 1.383 486 H HN 0.358 nan 8.280 nan 0.000 0.508 487 T N -0.048 114.533 114.554 0.045 0.000 2.821 487 T HA -0.193 4.157 4.350 -0.001 0.000 0.267 487 T C 1.597 176.318 174.700 0.036 0.000 1.046 487 T CA 1.322 63.424 62.100 0.003 0.000 1.139 487 T CB -0.596 68.360 68.868 0.147 0.000 0.871 487 T HN 0.426 nan 8.240 nan 0.000 0.454 488 Y N 2.491 122.768 120.300 -0.038 0.000 2.145 488 Y HA -0.155 4.395 4.550 -0.001 0.000 0.286 488 Y C 1.987 177.843 175.900 -0.073 0.000 1.145 488 Y CA 1.337 59.384 58.100 -0.088 0.000 1.148 488 Y CB -0.474 37.915 38.460 -0.118 0.000 0.981 488 Y HN 0.102 nan 8.280 nan 0.000 0.507 489 D N -0.151 120.206 120.400 -0.072 0.000 2.133 489 D HA -0.188 4.451 4.640 -0.001 0.000 0.195 489 D C 2.241 178.459 176.300 -0.138 0.000 0.997 489 D CA 1.238 55.169 54.000 -0.116 0.000 0.840 489 D CB -0.168 40.655 40.800 0.040 0.000 0.947 489 D HN 0.355 nan 8.370 nan 0.000 0.452 490 R N 0.305 120.757 120.500 -0.080 0.000 2.057 490 R HA -0.024 4.315 4.340 -0.001 0.000 0.229 490 R C 1.757 177.974 176.300 -0.139 0.000 1.136 490 R CA 0.900 56.945 56.100 -0.091 0.000 0.952 490 R CB -0.044 30.198 30.300 -0.096 0.000 0.848 490 R HN 0.234 nan 8.270 nan 0.000 0.430 491 E N 0.136 120.240 120.200 -0.161 0.000 2.460 491 E HA 0.047 4.397 4.350 -0.001 0.000 0.200 491 E C 0.019 176.499 176.600 -0.198 0.000 1.011 491 E CA -0.081 56.231 56.400 -0.146 0.000 0.912 491 E CB 0.345 29.983 29.700 -0.103 0.000 0.953 491 E HN -0.004 nan 8.360 nan 0.000 0.494 492 K N 1.077 121.251 120.400 -0.377 0.000 3.071 492 K HA -0.217 4.103 4.320 -0.001 0.000 0.265 492 K C -0.339 176.093 176.600 -0.279 0.000 1.060 492 K CA 1.084 57.030 56.287 -0.569 0.000 0.767 492 K CB -1.439 30.838 32.500 -0.371 0.000 1.241 492 K HN 0.414 nan 8.250 nan 0.000 0.486 493 K N -1.467 118.886 120.400 -0.079 0.000 2.548 493 K HA 0.622 4.942 4.320 -0.001 0.000 0.282 493 K C -1.214 175.489 176.600 0.171 0.000 1.006 493 K CA -1.295 55.038 56.287 0.076 0.000 0.892 493 K CB 1.340 33.882 32.500 0.070 0.000 1.499 493 K HN -0.081 nan 8.250 nan 0.000 0.433 494 L N 1.265 122.613 121.223 0.209 0.000 2.325 494 L HA 0.602 4.942 4.340 -0.001 0.000 0.278 494 L C -0.200 176.770 176.870 0.167 0.000 1.023 494 L CA -0.594 54.375 54.840 0.216 0.000 0.811 494 L CB 1.852 44.036 42.059 0.208 0.000 1.249 494 L HN 0.646 nan 8.230 nan 0.000 0.431 495 V N -1.082 118.875 119.914 0.072 0.000 3.158 495 V HA 0.537 4.657 4.120 -0.001 0.000 0.315 495 V C 0.774 176.708 176.094 -0.267 0.000 1.148 495 V CA -0.565 61.626 62.300 -0.182 0.000 1.042 495 V CB 1.672 33.235 31.823 -0.433 0.000 1.101 495 V HN 0.849 nan 8.190 nan 0.000 0.448 496 E N 0.687 120.509 120.200 -0.629 0.000 2.072 496 E HA -0.049 4.301 4.350 -0.001 0.000 0.191 496 E C 0.460 176.673 176.600 -0.645 0.000 0.985 496 E CA 1.281 57.088 56.400 -0.988 0.000 0.801 496 E CB 0.169 29.172 29.700 -1.160 0.000 0.750 496 E HN 0.751 nan 8.360 nan 0.000 0.452 497 K N -1.228 118.641 120.400 -0.885 0.000 2.533 497 K HA 0.202 4.521 4.320 -0.001 0.000 0.272 497 K C -1.760 174.322 176.600 -0.864 0.000 0.985 497 K CA -0.759 54.933 56.287 -0.992 0.000 0.876 497 K CB 0.707 32.002 32.500 -2.008 0.000 1.452 497 K HN -0.051 nan 8.250 nan 0.000 0.439 498 Y N -0.164 119.888 120.300 -0.413 0.000 2.485 498 Y HA 0.227 4.777 4.550 -0.001 0.000 0.345 498 Y C -0.140 175.630 175.900 -0.216 0.000 0.998 498 Y CA -0.821 57.137 58.100 -0.237 0.000 1.059 498 Y CB 1.911 40.305 38.460 -0.109 0.000 1.234 498 Y HN 0.608 nan 8.280 nan 0.000 0.461 499 D N 2.025 122.391 120.400 -0.057 0.000 2.339 499 D HA 0.071 4.710 4.640 -0.001 0.000 0.256 499 D C 0.773 177.088 176.300 0.025 0.000 1.214 499 D CA 0.245 54.218 54.000 -0.044 0.000 0.877 499 D CB 1.629 42.389 40.800 -0.066 0.000 1.111 499 D HN 0.521 nan 8.370 nan 0.000 0.478 500 V N 1.860 121.793 119.914 0.032 0.000 3.608 500 V HA -0.033 4.087 4.120 -0.001 0.000 0.269 500 V C 1.880 178.003 176.094 0.047 0.000 1.245 500 V CA 0.989 63.328 62.300 0.065 0.000 1.138 500 V CB -0.490 31.386 31.823 0.088 0.000 0.841 500 V HN 0.506 nan 8.190 nan 0.000 0.451 501 S N 1.453 117.167 115.700 0.024 0.000 2.447 501 S HA -0.035 4.435 4.470 -0.001 0.000 0.233 501 S C 1.154 175.761 174.600 0.012 0.000 1.006 501 S CA 1.037 59.248 58.200 0.019 0.000 0.957 501 S CB -0.744 62.462 63.200 0.010 0.000 0.773 501 S HN 0.966 nan 8.310 nan 0.000 0.507 502 T N -0.942 113.618 114.554 0.009 0.000 2.591 502 T HA 0.656 5.006 4.350 -0.001 0.000 0.274 502 T C -0.376 174.335 174.700 0.018 0.000 0.945 502 T CA -0.200 61.906 62.100 0.009 0.000 1.087 502 T CB 1.209 70.079 68.868 0.004 0.000 1.416 502 T HN 0.354 nan 8.240 nan 0.000 0.514 503 T N -3.375 111.204 114.554 0.042 0.000 2.924 503 T HA 0.667 5.017 4.350 -0.001 0.000 0.291 503 T C 1.033 175.682 174.700 -0.085 0.000 1.045 503 T CA 0.026 62.162 62.100 0.059 0.000 1.015 503 T CB 1.025 69.989 68.868 0.160 0.000 1.103 503 T HN 2.198 nan 8.240 nan 0.000 0.496 504 G N 0.875 109.542 108.800 -0.222 0.000 2.176 504 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.232 504 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.232 504 G C 0.181 174.901 174.900 -0.299 0.000 0.986 504 G CA 0.358 45.095 45.100 -0.605 0.000 0.643 504 G HN 1.772 nan 8.290 nan 0.000 0.522 505 T N -1.276 113.190 114.554 -0.148 0.000 2.876 505 T HA 0.749 5.099 4.350 -0.001 0.000 0.289 505 T C 0.603 175.220 174.700 -0.139 0.000 1.014 505 T CA 0.411 62.430 62.100 -0.134 0.000 0.986 505 T CB 2.158 70.951 68.868 -0.124 0.000 1.021 505 T HN 1.469 nan 8.240 nan 0.000 0.458 506 G N 0.555 109.204 108.800 -0.252 0.000 2.572 506 G HA2 0.551 4.511 3.960 -0.001 0.000 0.261 506 G HA3 0.551 4.511 3.960 -0.001 0.000 0.261 506 G C 0.472 175.171 174.900 -0.334 0.000 1.197 506 G CA -0.405 44.432 45.100 -0.439 0.000 0.870 506 G HN 1.032 nan 8.290 nan 0.000 0.548 507 G N -1.396 107.150 108.800 -0.423 0.000 2.543 507 G HA2 0.671 4.630 3.960 -0.001 0.000 0.290 507 G HA3 0.671 4.630 3.960 -0.001 0.000 0.290 507 G C 0.196 174.920 174.900 -0.295 0.000 1.310 507 G CA 0.110 45.005 45.100 -0.342 0.000 1.025 507 G HN 1.214 nan 8.290 nan 0.000 0.502 508 G N -3.022 105.637 108.800 -0.234 0.000 2.753 508 G HA2 0.775 4.735 3.960 -0.001 0.000 0.303 508 G HA3 0.775 4.735 3.960 -0.001 0.000 0.303 508 G C -0.103 174.718 174.900 -0.132 0.000 1.242 508 G CA 0.303 45.299 45.100 -0.173 0.000 0.810 508 G HN 2.173 nan 8.290 nan 0.000 0.515 509 G N -2.266 106.482 108.800 -0.086 0.000 2.662 509 G HA2 0.560 4.520 3.960 -0.001 0.000 0.686 509 G HA3 0.560 4.520 3.960 -0.001 0.000 0.686 509 G C 0.963 175.837 174.900 -0.044 0.000 1.271 509 G CA 0.769 45.848 45.100 -0.034 0.000 0.816 509 G HN 2.934 nan 8.290 nan 0.000 0.608 510 G N -0.237 108.585 108.800 0.036 0.000 2.642 510 G HA2 0.213 4.173 3.960 -0.001 0.000 0.231 510 G HA3 0.213 4.173 3.960 -0.001 0.000 0.231 510 G C 0.761 175.690 174.900 0.047 0.000 1.338 510 G CA 0.879 46.027 45.100 0.080 0.000 0.883 510 G HN 2.313 nan 8.290 nan 0.000 0.570 511 E N -0.895 119.365 120.200 0.100 0.000 2.479 511 E HA 0.377 4.727 4.350 -0.001 0.000 0.193 511 E C 0.584 177.320 176.600 0.226 0.000 1.049 511 E CA 0.743 57.258 56.400 0.193 0.000 0.870 511 E CB 0.185 30.087 29.700 0.336 0.000 0.944 511 E HN 1.075 nan 8.360 nan 0.000 0.492 512 Y N -0.948 119.453 120.300 0.168 0.000 2.588 512 Y HA 0.667 5.217 4.550 -0.001 0.000 0.343 512 Y C -2.966 172.982 175.900 0.079 0.000 1.065 512 Y CA -3.715 54.456 58.100 0.118 0.000 1.038 512 Y CB 0.204 38.739 38.460 0.126 0.000 1.297 512 Y HN -0.279 nan 8.280 nan 0.000 0.467 513 P HA 0.126 nan 4.420 nan 0.000 0.272 513 P C -0.633 176.745 177.300 0.131 0.000 1.240 513 P CA -0.451 62.710 63.100 0.103 0.000 0.791 513 P CB 0.999 32.745 31.700 0.076 0.000 0.978 514 L N 1.839 123.060 121.223 -0.004 0.000 2.601 514 L HA -0.023 4.317 4.340 -0.001 0.000 0.277 514 L C 0.203 177.065 176.870 -0.012 0.000 1.219 514 L CA 0.949 55.750 54.840 -0.065 0.000 0.915 514 L CB -0.412 41.547 42.059 -0.166 0.000 1.160 514 L HN 0.224 nan 8.230 nan 0.000 0.494 515 Q N 3.597 123.392 119.800 -0.008 0.000 2.214 515 Q HA 0.415 4.754 4.340 -0.001 0.000 0.251 515 Q C -0.969 175.031 176.000 0.001 0.000 0.936 515 Q CA -0.576 55.256 55.803 0.049 0.000 0.894 515 Q CB 1.622 30.502 28.738 0.237 0.000 1.252 515 Q HN 0.608 nan 8.270 nan 0.000 0.448 516 D N -0.688 119.800 120.400 0.146 0.000 2.272 516 D HA 0.737 5.376 4.640 -0.001 0.000 0.247 516 D C 0.522 177.026 176.300 0.339 0.000 0.990 516 D CA -0.169 53.934 54.000 0.171 0.000 0.931 516 D CB 1.987 42.847 40.800 0.099 0.000 1.195 516 D HN 0.653 nan 8.370 nan 0.000 0.477 517 G N -0.197 108.783 108.800 0.299 0.000 2.010 517 G HA2 0.030 3.989 3.960 -0.001 0.000 0.088 517 G HA3 0.030 3.989 3.960 -0.001 0.000 0.088 517 G C -1.434 173.577 174.900 0.186 0.000 1.216 517 G CA -0.506 44.724 45.100 0.217 0.000 1.074 517 G HN 0.389 nan 8.290 nan 0.000 0.300 518 F N 1.809 121.784 119.950 0.042 0.000 2.588 518 F HA 0.569 5.096 4.527 -0.001 0.000 0.318 518 F C 1.194 177.049 175.800 0.093 0.000 1.155 518 F CA 0.499 58.539 58.000 0.068 0.000 0.967 518 F CB 1.646 40.711 39.000 0.108 0.000 1.236 518 F HN 0.826 nan 8.300 nan 0.000 0.455 519 G N 4.911 113.478 108.800 -0.388 0.000 2.833 519 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.226 519 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.226 519 G C 1.065 176.102 174.900 0.228 0.000 1.228 519 G CA 1.807 46.859 45.100 -0.080 0.000 0.779 519 G HN 0.913 nan 8.290 nan 0.000 0.651 520 W N 0.880 122.252 121.300 0.121 0.000 2.519 520 W HA 0.219 4.878 4.660 -0.001 0.000 0.266 520 W C 2.056 178.672 176.519 0.161 0.000 1.253 520 W CA 1.298 58.727 57.345 0.140 0.000 1.274 520 W CB -1.452 28.032 29.460 0.039 0.000 1.114 520 W HN 0.140 nan 8.180 nan 0.000 0.596 521 T N 2.217 117.208 114.554 0.729 0.000 2.708 521 T HA -0.240 4.110 4.350 -0.001 0.000 0.266 521 T C 1.551 176.415 174.700 0.273 0.000 1.037 521 T CA 2.159 64.546 62.100 0.480 0.000 1.146 521 T CB -0.471 68.724 68.868 0.545 0.000 0.865 521 T HN 0.099 nan 8.240 nan 0.000 0.435 522 N N 1.197 120.021 118.700 0.207 0.000 2.069 522 N HA -0.040 4.699 4.740 -0.001 0.000 0.191 522 N C 2.118 177.712 175.510 0.141 0.000 1.031 522 N CA 1.402 54.474 53.050 0.037 0.000 0.852 522 N CB -1.014 37.323 38.487 -0.249 0.000 1.018 522 N HN 0.478 nan 8.380 nan 0.000 0.423 523 G N 0.579 109.552 108.800 0.289 0.000 2.433 523 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.216 523 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.216 523 G C 1.645 176.568 174.900 0.038 0.000 1.186 523 G CA 0.828 46.071 45.100 0.238 0.000 0.779 523 G HN 0.209 nan 8.290 nan 0.000 0.543 524 V N 0.991 120.936 119.914 0.051 0.000 2.427 524 V HA -0.169 3.951 4.120 -0.001 0.000 0.248 524 V C 3.169 179.279 176.094 0.027 0.000 1.051 524 V CA 2.298 64.577 62.300 -0.036 0.000 1.048 524 V CB -0.823 31.019 31.823 0.032 0.000 0.666 524 V HN 0.390 nan 8.190 nan 0.000 0.456 525 T N 0.321 114.920 114.554 0.074 0.000 2.652 525 T HA -0.191 4.159 4.350 -0.001 0.000 0.267 525 T C 1.914 176.599 174.700 -0.024 0.000 1.039 525 T CA 1.649 63.759 62.100 0.017 0.000 1.153 525 T CB -0.319 68.527 68.868 -0.037 0.000 0.863 525 T HN 0.265 nan 8.240 nan 0.000 0.428 526 L N 0.150 121.365 121.223 -0.013 0.000 2.012 526 L HA -0.073 4.266 4.340 -0.001 0.000 0.210 526 L C 1.852 178.699 176.870 -0.038 0.000 1.073 526 L CA 1.135 55.967 54.840 -0.013 0.000 0.748 526 L CB -0.376 41.711 42.059 0.047 0.000 0.891 526 L HN 0.184 nan 8.230 nan 0.000 0.431 530 D N 0.506 120.895 120.400 -0.019 0.000 2.218 530 D HA -0.047 4.593 4.640 -0.001 0.000 0.204 530 D C 2.066 178.385 176.300 0.032 0.000 0.976 530 D CA 1.700 55.705 54.000 0.010 0.000 0.853 530 D CB 0.097 40.908 40.800 0.017 0.000 0.939 530 D HN 0.395 nan 8.370 nan 0.000 0.481 531 L N 0.296 121.544 121.223 0.042 0.000 2.307 531 L HA 0.098 4.438 4.340 -0.001 0.000 0.211 531 L C 2.293 179.192 176.870 0.048 0.000 1.099 531 L CA 0.331 55.212 54.840 0.068 0.000 0.816 531 L CB -0.260 41.871 42.059 0.121 0.000 0.952 531 L HN 0.061 nan 8.230 nan 0.000 0.455 532 I N -3.675 116.880 120.570 -0.026 0.000 3.059 532 I HA 0.018 4.188 4.170 -0.001 0.000 0.270 532 I C 0.627 176.818 176.117 0.123 0.000 1.238 532 I CA 0.091 61.380 61.300 -0.017 0.000 1.478 532 I CB -0.256 37.461 38.000 -0.471 0.000 1.097 532 I HN 0.054 nan 8.210 nan 0.000 0.455 533 C N 2.989 122.332 119.300 0.070 0.000 2.411 533 C HA 0.560 5.019 4.460 -0.001 0.000 0.330 533 C C -2.051 172.988 174.990 0.081 0.000 1.224 533 C CA -1.225 57.853 59.018 0.100 0.000 1.770 533 C CB 1.186 28.968 27.740 0.070 0.000 2.297 533 C HN 0.288 nan 8.230 nan 0.000 0.507 534 P HA 0.195 nan 4.420 nan 0.000 0.269 534 P C 0.466 177.799 177.300 0.055 0.000 1.217 534 P CA 0.271 63.412 63.100 0.068 0.000 0.783 534 P CB 0.568 32.306 31.700 0.064 0.000 0.898 535 K N 1.197 121.627 120.400 0.050 0.000 2.211 535 K HA -0.112 4.208 4.320 -0.001 0.000 0.203 535 K C 2.244 178.867 176.600 0.039 0.000 1.050 535 K CA 2.303 58.616 56.287 0.044 0.000 0.945 535 K CB -1.748 nan 32.500 nan 0.000 0.732 535 K HN 0.652 nan 8.250 nan 0.000 0.451 536 E N -0.315 119.909 120.200 0.039 0.000 2.049 536 E HA -0.045 4.304 4.350 -0.001 0.000 0.198 536 E C 1.761 178.381 176.600 0.034 0.000 1.007 536 E CA 1.803 58.224 56.400 0.034 0.000 0.809 536 E CB -0.831 nan 29.700 nan 0.000 0.749 536 E HN 0.987 nan 8.360 nan 0.000 0.450 537 Q N 1.360 121.184 119.800 0.039 0.000 2.607 537 Q HA 0.516 4.856 4.340 -0.001 0.000 0.247 537 Q C -2.618 173.407 176.000 0.042 0.000 1.033 537 Q CA -1.579 54.248 55.803 0.039 0.000 0.769 537 Q CB 0.620 nan 28.738 nan 0.000 1.169 537 Q HN 0.491 nan 8.270 nan 0.000 0.508 538 P HA 0.400 nan 4.420 nan 0.000 0.272 538 P C -0.522 176.795 177.300 0.028 0.000 1.223 538 P CA -0.214 62.904 63.100 0.031 0.000 0.784 538 P CB 1.108 32.822 31.700 0.024 0.000 0.923 539 C N 1.882 121.195 119.300 0.022 0.000 2.376 539 C HA 0.270 4.729 4.460 -0.001 0.000 0.335 539 C C 1.457 176.447 174.990 0.001 0.000 1.229 539 C CA -0.101 58.928 59.018 0.019 0.000 1.867 539 C CB 0.563 28.319 27.740 0.026 0.000 2.319 539 C HN 0.582 nan 8.230 nan 0.000 0.515 540 D N 0.705 121.107 120.400 0.004 0.000 2.366 540 D HA 0.105 4.745 4.640 -0.001 0.000 0.205 540 D C 0.289 176.575 176.300 -0.024 0.000 1.022 540 D CA 0.941 54.936 54.000 -0.009 0.000 0.868 540 D CB 0.201 41.003 40.800 0.004 0.000 0.953 540 D HN 0.516 nan 8.370 nan 0.000 0.514 541 N N -0.426 118.269 118.700 -0.008 0.000 2.321 541 N HA 0.248 4.987 4.740 -0.001 0.000 0.290 541 N C -0.872 174.634 175.510 -0.006 0.000 1.212 541 N CA -0.573 52.472 53.050 -0.010 0.000 0.767 541 N CB 2.830 41.334 38.487 0.029 0.000 1.494 541 N HN -0.302 nan 8.380 nan 0.000 0.479 542 V N 3.017 122.919 119.914 -0.019 0.000 2.479 542 V HA 0.163 4.283 4.120 -0.001 0.000 0.281 542 V C -1.682 174.474 176.094 0.104 0.000 1.031 542 V CA -0.750 61.546 62.300 -0.006 0.000 1.038 542 V CB 0.182 31.977 31.823 -0.046 0.000 0.981 542 V HN 0.563 nan 8.190 nan 0.000 0.478 543 P HA 0.322 nan 4.420 nan 0.000 0.276 543 P C 0.303 177.747 177.300 0.240 0.000 1.252 543 P CA -0.550 62.675 63.100 0.209 0.000 0.802 543 P CB 1.240 33.076 31.700 0.226 0.000 1.035 544 A N 0.685 123.572 122.820 0.112 0.000 2.123 544 A HA 0.121 4.440 4.320 -0.001 0.000 0.214 544 A C 0.651 178.225 177.584 -0.018 0.000 1.152 544 A CA 1.048 53.114 52.037 0.049 0.000 0.728 544 A CB -0.708 18.297 19.000 0.009 0.000 0.814 544 A HN 0.585 nan 8.150 nan 0.000 0.464 545 T N 0.737 115.278 114.554 -0.023 0.000 2.841 545 T HA 0.459 4.808 4.350 -0.001 0.000 0.283 545 T C -0.341 174.242 174.700 -0.195 0.000 1.000 545 T CA -0.697 61.332 62.100 -0.118 0.000 0.977 545 T CB 1.444 70.276 68.868 -0.060 0.000 0.979 545 T HN 0.332 nan 8.240 nan 0.000 0.446 546 R N 2.906 123.131 120.500 -0.458 0.000 2.442 546 R HA 0.347 4.686 4.340 -0.001 0.000 0.291 546 R C -1.831 174.404 176.300 -0.109 0.000 1.069 546 R CA -1.169 54.634 56.100 -0.494 0.000 1.022 546 R CB -0.057 29.775 30.300 -0.780 0.000 0.976 546 R HN 0.467 nan 8.270 nan 0.000 0.443 547 P HA 0.000 nan 4.420 nan 0.000 0.216 547 P CA 0.000 63.142 63.100 0.071 0.000 0.800 547 P CB 0.000 31.774 31.700 0.123 0.000 0.726