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 3cg3_1_A DATA FIRST_RESID 25 DATA SEQUENCE SREARLIIFH AGSLSIPLSQ VEEKFTKYAQ EKLGVKVTFQ DEASGSVKAV DATA SEQUENCE RKVTDLKKRA DIVAVADYTL IPQLMIPNYT DFYVLFATNE IVIAFTNKSK DATA SEQUENCE YADEMLKNPD KWYEILSRPD VSFGFSDPNQ DPCGYRSVMV MKLAELYYGR DATA SEQUENCE PIFKELVEKT TNIYSNGTRI YAPKEIIIKD KRVIMRPKET DLVGLVESGS DATA SEQUENCE LDYIFIYKSV AKQHHLSYIT LPDDINLGDF NKADFYGRVS ITLGSTGKTI DATA SEQUENCE KAKPIVYGIT VLKNAPNREL AIEFLRFLLG NEGRKIFEDN YQEFLSPPVA DATA SEQUENCE FGNVPPEIRR LVEVK 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.589 174.600 -0.019 0.000 1.055 25 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 25 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 26 R N 1.843 122.331 120.500 -0.021 0.000 2.066 26 R HA 0.193 4.533 4.340 -0.000 0.000 0.224 26 R C 0.010 176.291 176.300 -0.031 0.000 1.122 26 R CA 0.875 56.959 56.100 -0.027 0.000 0.974 26 R CB 0.124 30.410 30.300 -0.024 0.000 0.871 26 R HN 0.788 nan 8.270 nan 0.000 0.435 27 E N -0.005 120.178 120.200 -0.028 0.000 2.151 27 E HA 0.486 4.836 4.350 -0.000 0.000 0.275 27 E C -1.470 175.108 176.600 -0.037 0.000 0.936 27 E CA -0.563 55.817 56.400 -0.033 0.000 0.777 27 E CB 2.017 31.701 29.700 -0.026 0.000 1.108 27 E HN 0.342 nan 8.360 nan 0.000 0.401 28 A N 3.464 126.252 122.820 -0.053 0.000 2.556 28 A HA 0.701 5.021 4.320 -0.000 0.000 0.294 28 A C -1.053 176.466 177.584 -0.109 0.000 1.091 28 A CA -0.749 51.249 52.037 -0.064 0.000 0.704 28 A CB 1.812 20.782 19.000 -0.051 0.000 1.300 28 A HN 0.607 nan 8.150 nan 0.000 0.406 29 R N 1.050 121.481 120.500 -0.116 0.000 2.599 29 R HA 0.750 5.089 4.340 -0.000 0.000 0.295 29 R C -1.933 174.245 176.300 -0.203 0.000 0.963 29 R CA -0.573 55.428 56.100 -0.164 0.000 0.883 29 R CB 1.183 31.429 30.300 -0.091 0.000 1.171 29 R HN 0.683 nan 8.270 nan 0.000 0.450 30 L N 5.681 126.702 121.223 -0.337 0.000 2.341 30 L HA 0.517 4.856 4.340 -0.000 0.000 0.278 30 L C -0.517 176.268 176.870 -0.141 0.000 1.005 30 L CA -0.901 53.763 54.840 -0.294 0.000 0.818 30 L CB 2.072 43.821 42.059 -0.516 0.000 1.259 30 L HN 0.590 nan 8.230 nan 0.000 0.418 31 I N 4.824 125.338 120.570 -0.094 0.000 2.330 31 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 31 I C -0.405 175.662 176.117 -0.084 0.000 1.001 31 I CA -0.209 61.059 61.300 -0.052 0.000 1.193 31 I CB 1.289 39.217 38.000 -0.119 0.000 1.345 31 I HN 0.393 nan 8.210 nan 0.000 0.461 32 I N 6.482 127.095 120.570 0.072 0.000 2.418 32 I HA 0.382 4.552 4.170 -0.000 0.000 0.287 32 I C -0.645 175.707 176.117 0.392 0.000 1.008 32 I CA -0.407 60.971 61.300 0.131 0.000 1.104 32 I CB 1.476 39.567 38.000 0.151 0.000 1.264 32 I HN 0.398 nan 8.210 nan 0.000 0.438 33 F N 6.125 126.156 119.950 0.135 0.000 2.404 33 F HA 0.443 4.972 4.527 0.002 0.000 0.354 33 F C 0.484 176.364 175.800 0.135 0.000 1.122 33 F CA -0.761 57.282 58.000 0.072 0.000 1.080 33 F CB 0.991 40.007 39.000 0.026 0.000 1.131 33 F HN 0.555 nan 8.300 nan 0.000 0.471 34 H N 1.414 120.631 119.070 0.244 0.000 3.016 34 H HA 0.622 5.178 4.556 0.001 0.000 0.362 34 H C -1.200 174.215 175.328 0.146 0.000 1.233 34 H CA -1.285 54.881 56.048 0.196 0.000 1.124 34 H CB 1.116 31.004 29.762 0.211 0.000 1.850 34 H HN 0.671 nan 8.280 nan 0.000 0.549 35 A N 0.561 123.533 122.820 0.253 0.000 2.561 35 A HA 0.235 4.555 4.320 -0.000 0.000 0.234 35 A C 1.571 179.303 177.584 0.246 0.000 1.055 35 A CA 0.574 52.715 52.037 0.173 0.000 0.756 35 A CB -0.429 18.668 19.000 0.161 0.000 0.986 35 A HN 0.951 nan 8.150 nan 0.000 0.505 36 G N 0.786 109.671 108.800 0.142 0.000 2.422 36 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.218 36 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.218 36 G C 1.701 176.751 174.900 0.250 0.000 1.146 36 G CA 1.344 46.541 45.100 0.163 0.000 0.769 36 G HN 1.334 nan 8.290 nan 0.000 0.547 37 S N 0.163 116.032 115.700 0.281 0.000 2.507 37 S HA 0.109 4.579 4.470 -0.000 0.000 0.235 37 S C 2.030 176.789 174.600 0.264 0.000 0.988 37 S CA 0.547 58.925 58.200 0.296 0.000 0.944 37 S CB -0.179 63.217 63.200 0.327 0.000 0.762 37 S HN 0.288 nan 8.310 nan 0.000 0.526 38 L N 0.963 122.388 121.223 0.336 0.000 2.558 38 L HA 0.147 4.487 4.340 -0.000 0.000 0.225 38 L C 2.403 179.350 176.870 0.128 0.000 1.128 38 L CA 0.091 55.100 54.840 0.281 0.000 0.868 38 L CB -0.455 41.855 42.059 0.417 0.000 1.006 38 L HN 0.274 nan 8.230 nan 0.000 0.454 39 S N 0.811 116.639 115.700 0.213 0.000 2.368 39 S HA -0.249 4.221 4.470 -0.000 0.000 0.226 39 S C 1.925 176.538 174.600 0.022 0.000 1.044 39 S CA 1.762 60.063 58.200 0.169 0.000 1.062 39 S CB -0.228 63.117 63.200 0.242 0.000 0.931 39 S HN 0.320 nan 8.310 nan 0.000 0.440 40 I N 2.045 122.613 120.570 -0.003 0.000 2.113 40 I HA -0.133 4.036 4.170 -0.000 0.000 0.238 40 I C -0.651 175.361 176.117 -0.176 0.000 1.070 40 I CA 1.180 62.433 61.300 -0.079 0.000 1.332 40 I CB -1.402 36.538 38.000 -0.099 0.000 1.044 40 I HN 0.273 nan 8.210 nan 0.000 0.402 41 P HA -0.157 nan 4.420 nan 0.000 0.217 41 P C 2.095 179.185 177.300 -0.350 0.000 1.151 41 P CA 1.491 64.266 63.100 -0.540 0.000 0.828 41 P CB 0.010 30.960 31.700 -1.249 0.000 0.788 42 L N 0.610 121.706 121.223 -0.212 0.000 2.042 42 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 42 L C 2.868 179.683 176.870 -0.091 0.000 1.076 42 L CA 2.298 57.110 54.840 -0.047 0.000 0.749 42 L CB -0.796 41.176 42.059 -0.145 0.000 0.893 42 L HN 0.128 nan 8.230 nan 0.000 0.432 43 S N -1.115 114.516 115.700 -0.115 0.000 2.382 43 S HA -0.274 4.195 4.470 -0.000 0.000 0.228 43 S C 1.772 176.334 174.600 -0.063 0.000 1.027 43 S CA 1.228 59.371 58.200 -0.095 0.000 0.991 43 S CB -0.357 62.815 63.200 -0.047 0.000 0.823 43 S HN 0.522 nan 8.310 nan 0.000 0.469 44 Q N 0.407 120.174 119.800 -0.056 0.000 2.123 44 Q HA 0.048 4.388 4.340 -0.000 0.000 0.199 44 Q C 2.395 178.428 176.000 0.056 0.000 0.966 44 Q CA 1.363 57.155 55.803 -0.018 0.000 0.845 44 Q CB -0.336 28.366 28.738 -0.061 0.000 0.907 44 Q HN 0.503 nan 8.270 nan 0.000 0.439 45 V N 1.274 121.240 119.914 0.087 0.000 2.358 45 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 45 V C 1.852 178.110 176.094 0.274 0.000 1.047 45 V CA 1.882 64.327 62.300 0.242 0.000 1.035 45 V CB -0.446 31.542 31.823 0.276 0.000 0.658 45 V HN 0.347 nan 8.190 nan 0.000 0.452 46 E N -0.120 120.122 120.200 0.071 0.000 2.118 46 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 46 E C 2.254 178.899 176.600 0.075 0.000 0.992 46 E CA 1.503 57.790 56.400 -0.188 0.000 0.804 46 E CB -0.125 29.046 29.700 -0.882 0.000 0.741 46 E HN 0.688 nan 8.360 nan 0.000 0.458 47 E N 0.753 120.996 120.200 0.070 0.000 2.051 47 E HA -0.179 4.170 4.350 -0.000 0.000 0.192 47 E C 2.027 178.715 176.600 0.147 0.000 0.991 47 E CA 0.932 57.398 56.400 0.111 0.000 0.799 47 E CB 0.008 29.751 29.700 0.072 0.000 0.748 47 E HN 0.122 nan 8.360 nan 0.000 0.449 48 K N 0.116 120.627 120.400 0.185 0.000 2.148 48 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 48 K C 2.003 178.657 176.600 0.090 0.000 1.050 48 K CA 0.787 57.211 56.287 0.228 0.000 0.942 48 K CB -0.186 32.547 32.500 0.389 0.000 0.724 48 K HN 0.093 nan 8.250 nan 0.000 0.446 49 F N 2.159 121.979 119.950 -0.216 0.000 2.234 49 F HA -0.163 4.364 4.527 0.000 0.000 0.299 49 F C 2.094 177.862 175.800 -0.054 0.000 1.087 49 F CA 1.286 58.936 58.000 -0.583 0.000 1.340 49 F CB -0.278 38.573 39.000 -0.248 0.000 1.031 49 F HN -0.100 nan 8.300 nan 0.000 0.500 50 T N 0.675 115.296 114.554 0.112 0.000 2.746 50 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 50 T C 1.930 176.587 174.700 -0.072 0.000 1.039 50 T CA 1.825 63.959 62.100 0.056 0.000 1.142 50 T CB -0.186 68.789 68.868 0.178 0.000 0.866 50 T HN 0.261 nan 8.240 nan 0.000 0.444 51 K N 0.090 120.478 120.400 -0.020 0.000 2.026 51 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 51 K C 2.160 178.724 176.600 -0.059 0.000 1.048 51 K CA 1.447 57.724 56.287 -0.016 0.000 0.929 51 K CB -0.386 32.140 32.500 0.044 0.000 0.713 51 K HN 0.424 nan 8.250 nan 0.000 0.439 52 Y N 1.634 121.794 120.300 -0.233 0.000 2.128 52 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 52 Y C 2.255 177.936 175.900 -0.366 0.000 1.154 52 Y CA 1.524 59.471 58.100 -0.255 0.000 1.149 52 Y CB -0.309 37.964 38.460 -0.312 0.000 0.976 52 Y HN 0.052 nan 8.280 nan 0.000 0.505 53 A N 0.042 122.569 122.820 -0.489 0.000 1.908 53 A HA -0.270 4.049 4.320 -0.000 0.000 0.218 53 A C 2.127 179.514 177.584 -0.328 0.000 1.181 53 A CA 1.986 53.710 52.037 -0.522 0.000 0.627 53 A CB -0.898 17.739 19.000 -0.605 0.000 0.818 53 A HN 0.603 nan 8.150 nan 0.000 0.445 54 Q N 0.084 119.740 119.800 -0.241 0.000 1.990 54 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 54 Q C 1.889 177.787 176.000 -0.170 0.000 0.980 54 Q CA 2.295 58.002 55.803 -0.160 0.000 0.832 54 Q CB -0.405 28.270 28.738 -0.104 0.000 0.897 54 Q HN 0.743 nan 8.270 nan 0.000 0.427 55 E N -0.228 119.863 120.200 -0.182 0.000 2.110 55 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 55 E C 1.762 178.229 176.600 -0.221 0.000 0.988 55 E CA 1.272 57.573 56.400 -0.166 0.000 0.804 55 E CB -0.029 29.594 29.700 -0.127 0.000 0.745 55 E HN 0.248 nan 8.360 nan 0.000 0.458 56 K N 0.145 120.318 120.400 -0.380 0.000 2.313 56 K HA 0.101 4.420 4.320 -0.000 0.000 0.197 56 K C 1.624 178.044 176.600 -0.300 0.000 1.061 56 K CA 0.101 56.148 56.287 -0.399 0.000 0.980 56 K CB 0.532 32.601 32.500 -0.718 0.000 0.888 56 K HN 0.026 nan 8.250 nan 0.000 0.502 57 L N -0.333 120.707 121.223 -0.305 0.000 2.664 57 L HA 0.307 4.647 4.340 -0.000 0.000 0.233 57 L C 0.809 177.607 176.870 -0.120 0.000 1.113 57 L CA 0.323 55.061 54.840 -0.169 0.000 0.896 57 L CB 0.740 42.720 42.059 -0.132 0.000 1.163 57 L HN 0.393 nan 8.230 nan 0.000 0.497 58 G N 1.490 110.208 108.800 -0.136 0.000 2.249 58 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.273 58 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.273 58 G C -0.067 174.786 174.900 -0.079 0.000 1.036 58 G CA 0.320 45.363 45.100 -0.095 0.000 0.824 58 G HN 0.156 nan 8.290 nan 0.000 0.504 59 V N -0.214 119.643 119.914 -0.096 0.000 2.604 59 V HA 0.507 4.626 4.120 -0.000 0.000 0.305 59 V C 0.474 176.519 176.094 -0.082 0.000 1.043 59 V CA -1.049 61.206 62.300 -0.075 0.000 0.888 59 V CB 2.041 33.828 31.823 -0.059 0.000 0.995 59 V HN 0.341 nan 8.190 nan 0.000 0.429 60 K N 3.796 124.160 120.400 -0.060 0.000 2.263 60 K HA 0.556 4.876 4.320 -0.000 0.000 0.282 60 K C -1.074 175.491 176.600 -0.058 0.000 1.089 60 K CA -0.251 56.005 56.287 -0.052 0.000 0.907 60 K CB 0.890 33.368 32.500 -0.036 0.000 1.148 60 K HN 0.535 nan 8.250 nan 0.000 0.470 61 V N 3.516 123.391 119.914 -0.064 0.000 2.547 61 V HA 0.411 4.530 4.120 -0.000 0.000 0.299 61 V C 0.037 176.068 176.094 -0.105 0.000 1.040 61 V CA -0.749 61.485 62.300 -0.110 0.000 0.913 61 V CB 1.572 33.331 31.823 -0.106 0.000 0.992 61 V HN 0.951 nan 8.190 nan 0.000 0.449 62 T N 0.600 115.034 114.554 -0.200 0.000 2.900 62 T HA 0.773 5.123 4.350 -0.000 0.000 0.295 62 T C -1.079 173.454 174.700 -0.280 0.000 1.044 62 T CA -0.521 61.521 62.100 -0.097 0.000 0.995 62 T CB 1.575 70.429 68.868 -0.023 0.000 1.072 62 T HN 0.164 nan 8.240 nan 0.000 0.473 63 F N 1.162 121.118 119.950 0.009 0.000 2.469 63 F HA 0.511 5.038 4.527 -0.001 0.000 0.332 63 F C 0.718 176.527 175.800 0.015 0.000 1.103 63 F CA -0.812 57.178 58.000 -0.016 0.000 0.979 63 F CB 2.250 41.227 39.000 -0.040 0.000 1.137 63 F HN 0.622 nan 8.300 nan 0.000 0.463 64 Q N 3.688 123.592 119.800 0.173 0.000 2.626 64 Q HA 0.125 4.464 4.340 -0.000 0.000 0.239 64 Q C -1.307 174.819 176.000 0.210 0.000 1.101 64 Q CA -0.508 55.385 55.803 0.151 0.000 0.918 64 Q CB 0.515 29.312 28.738 0.097 0.000 1.151 64 Q HN 0.632 nan 8.270 nan 0.000 0.531 65 D N 2.797 123.338 120.400 0.235 0.000 2.225 65 D HA 0.158 4.798 4.640 -0.000 0.000 0.248 65 D C -0.964 175.477 176.300 0.236 0.000 1.096 65 D CA 0.054 54.224 54.000 0.283 0.000 0.863 65 D CB 1.082 42.041 40.800 0.264 0.000 1.156 65 D HN 0.488 nan 8.370 nan 0.000 0.450 66 E N 1.609 121.947 120.200 0.230 0.000 2.255 66 E HA 0.512 4.862 4.350 -0.000 0.000 0.256 66 E C -0.972 175.490 176.600 -0.229 0.000 0.887 66 E CA -0.889 55.525 56.400 0.023 0.000 0.782 66 E CB 1.775 31.451 29.700 -0.041 0.000 1.214 66 E HN 0.489 nan 8.360 nan 0.000 0.417 67 A N 2.599 125.234 122.820 -0.308 0.000 2.309 67 A HA 0.734 5.053 4.320 -0.000 0.000 0.298 67 A C -0.086 177.348 177.584 -0.251 0.000 1.165 67 A CA -0.208 51.530 52.037 -0.499 0.000 0.821 67 A CB 0.656 19.512 19.000 -0.240 0.000 1.102 67 A HN 0.601 nan 8.150 nan 0.000 0.500 68 S N 0.742 116.313 115.700 -0.214 0.000 2.661 68 S HA 0.714 5.183 4.470 -0.000 0.000 0.268 68 S C 0.101 174.654 174.600 -0.077 0.000 1.162 68 S CA -0.285 57.838 58.200 -0.129 0.000 0.817 68 S CB 0.325 63.428 63.200 -0.161 0.000 1.141 68 S HN 1.826 nan 8.310 nan 0.000 0.477 69 G N 0.665 109.431 108.800 -0.057 0.000 2.491 69 G HA2 0.403 4.362 3.960 -0.000 0.000 0.238 69 G HA3 0.403 4.362 3.960 -0.000 0.000 0.238 69 G C 0.728 175.603 174.900 -0.041 0.000 1.277 69 G CA 0.053 45.130 45.100 -0.039 0.000 0.851 69 G HN 0.825 nan 8.290 nan 0.000 0.573 70 S N 0.680 116.356 115.700 -0.039 0.000 2.400 70 S HA -0.157 4.312 4.470 -0.000 0.000 0.232 70 S C 2.616 177.208 174.600 -0.014 0.000 1.025 70 S CA 1.143 59.328 58.200 -0.025 0.000 0.993 70 S CB -0.137 63.032 63.200 -0.052 0.000 0.808 70 S HN 0.422 nan 8.310 nan 0.000 0.478 71 V N 1.926 121.837 119.914 -0.005 0.000 2.358 71 V HA -0.170 3.949 4.120 -0.000 0.000 0.246 71 V C 2.357 178.441 176.094 -0.016 0.000 1.047 71 V CA 1.803 64.112 62.300 0.014 0.000 1.035 71 V CB -0.558 31.301 31.823 0.060 0.000 0.658 71 V HN 0.448 nan 8.190 nan 0.000 0.452 72 K N 0.539 120.919 120.400 -0.033 0.000 2.097 72 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 72 K C 2.188 178.734 176.600 -0.089 0.000 1.049 72 K CA 1.434 57.683 56.287 -0.064 0.000 0.933 72 K CB -0.316 32.136 32.500 -0.079 0.000 0.717 72 K HN 0.417 nan 8.250 nan 0.000 0.442 73 A N 0.643 123.420 122.820 -0.071 0.000 1.902 73 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 73 A C 2.221 179.833 177.584 0.046 0.000 1.181 73 A CA 1.675 53.684 52.037 -0.047 0.000 0.623 73 A CB -0.629 18.387 19.000 0.028 0.000 0.818 73 A HN 0.174 nan 8.150 nan 0.000 0.443 74 V N -0.085 119.842 119.914 0.022 0.000 2.358 74 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 74 V C 2.598 178.668 176.094 -0.040 0.000 1.047 74 V CA 2.127 64.430 62.300 0.005 0.000 1.035 74 V CB -0.796 31.014 31.823 -0.021 0.000 0.658 74 V HN 0.514 nan 8.190 nan 0.000 0.452 75 R N -0.012 120.458 120.500 -0.049 0.000 2.120 75 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 75 R C 2.352 178.610 176.300 -0.070 0.000 1.123 75 R CA 1.208 57.267 56.100 -0.067 0.000 0.975 75 R CB -0.296 29.972 30.300 -0.053 0.000 0.866 75 R HN 0.506 nan 8.270 nan 0.000 0.446 76 K N 0.043 120.407 120.400 -0.059 0.000 2.152 76 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 76 K C 1.960 178.591 176.600 0.052 0.000 1.048 76 K CA 1.278 57.537 56.287 -0.047 0.000 0.933 76 K CB 0.055 32.427 32.500 -0.213 0.000 0.721 76 K HN 0.031 nan 8.250 nan 0.000 0.447 77 V N 0.726 120.663 119.914 0.040 0.000 2.331 77 V HA -0.177 3.942 4.120 -0.000 0.000 0.242 77 V C 2.498 178.307 176.094 -0.475 0.000 1.034 77 V CA 2.168 64.406 62.300 -0.103 0.000 1.027 77 V CB -0.309 31.445 31.823 -0.116 0.000 0.667 77 V HN 0.514 nan 8.190 nan 0.000 0.457 78 T N -2.568 111.681 114.554 -0.508 0.000 2.942 78 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 78 T C 1.326 175.886 174.700 -0.234 0.000 1.062 78 T CA 1.477 63.207 62.100 -0.617 0.000 1.139 78 T CB -0.127 68.536 68.868 -0.342 0.000 0.883 78 T HN 0.399 nan 8.240 nan 0.000 0.468 79 D N 0.723 121.045 120.400 -0.130 0.000 2.463 79 D HA 0.275 4.915 4.640 -0.000 0.000 0.237 79 D C 1.856 178.142 176.300 -0.024 0.000 1.013 79 D CA 0.324 54.295 54.000 -0.048 0.000 0.910 79 D CB 0.086 40.863 40.800 -0.038 0.000 1.080 79 D HN 0.340 nan 8.370 nan 0.000 0.498 80 L N 0.655 121.860 121.223 -0.030 0.000 2.592 80 L HA 0.131 4.470 4.340 -0.000 0.000 0.227 80 L C 0.088 176.971 176.870 0.021 0.000 1.127 80 L CA 0.008 54.845 54.840 -0.005 0.000 0.884 80 L CB -0.100 41.951 42.059 -0.015 0.000 1.065 80 L HN -0.180 nan 8.230 nan 0.000 0.457 81 K N 0.505 120.913 120.400 0.013 0.000 3.035 81 K HA -0.181 4.139 4.320 -0.000 0.000 0.262 81 K C -0.070 176.584 176.600 0.089 0.000 1.024 81 K CA 0.930 57.253 56.287 0.061 0.000 0.748 81 K CB -1.827 30.730 32.500 0.095 0.000 1.247 81 K HN 0.446 nan 8.250 nan 0.000 0.482 82 K N 0.910 121.375 120.400 0.109 0.000 2.168 82 K HA 0.197 4.517 4.320 -0.000 0.000 0.258 82 K C 0.780 177.474 176.600 0.156 0.000 1.010 82 K CA -0.623 55.766 56.287 0.170 0.000 0.929 82 K CB 0.869 33.531 32.500 0.269 0.000 0.998 82 K HN 0.137 nan 8.250 nan 0.000 0.479 83 R N 1.075 121.644 120.500 0.115 0.000 2.390 83 R HA 0.406 4.746 4.340 -0.000 0.000 0.291 83 R C -1.193 175.012 176.300 -0.158 0.000 1.070 83 R CA 0.002 56.112 56.100 0.016 0.000 1.014 83 R CB 0.731 31.046 30.300 0.026 0.000 1.007 83 R HN 0.730 nan 8.270 nan 0.000 0.466 84 A N 3.238 125.904 122.820 -0.258 0.000 2.608 84 A HA 0.274 4.594 4.320 -0.000 0.000 0.292 84 A C -0.897 176.536 177.584 -0.251 0.000 1.066 84 A CA -0.799 50.941 52.037 -0.495 0.000 0.676 84 A CB 1.647 19.966 19.000 -1.135 0.000 1.277 84 A HN 0.792 nan 8.150 nan 0.000 0.413 85 D N -0.212 120.057 120.400 -0.218 0.000 2.490 85 D HA 0.249 4.888 4.640 -0.000 0.000 0.244 85 D C 0.105 176.369 176.300 -0.060 0.000 0.979 85 D CA 1.294 55.236 54.000 -0.097 0.000 0.924 85 D CB 0.486 41.238 40.800 -0.079 0.000 1.075 85 D HN 0.501 nan 8.370 nan 0.000 0.488 86 I N 1.097 121.618 120.570 -0.082 0.000 2.608 86 I HA 0.261 4.431 4.170 -0.000 0.000 0.295 86 I C -0.916 175.205 176.117 0.006 0.000 1.049 86 I CA -0.819 60.480 61.300 -0.003 0.000 1.063 86 I CB 3.232 41.267 38.000 0.059 0.000 1.248 86 I HN -0.374 nan 8.210 nan 0.000 0.424 87 V N 4.517 124.463 119.914 0.053 0.000 2.483 87 V HA 0.738 4.857 4.120 -0.000 0.000 0.297 87 V C -0.225 175.965 176.094 0.160 0.000 1.027 87 V CA -0.475 61.896 62.300 0.118 0.000 0.855 87 V CB 1.655 33.528 31.823 0.084 0.000 0.995 87 V HN 0.819 nan 8.190 nan 0.000 0.424 88 A N 5.009 127.974 122.820 0.241 0.000 2.330 88 A HA 0.917 5.237 4.320 -0.000 0.000 0.313 88 A C -0.596 177.159 177.584 0.285 0.000 1.124 88 A CA -0.554 51.665 52.037 0.303 0.000 0.774 88 A CB 1.657 20.877 19.000 0.366 0.000 1.198 88 A HN 1.330 nan 8.150 nan 0.000 0.465 89 V N -0.481 119.568 119.914 0.225 0.000 2.960 89 V HA 0.864 4.984 4.120 -0.000 0.000 0.315 89 V C 0.723 176.735 176.094 -0.138 0.000 1.087 89 V CA -0.080 62.260 62.300 0.066 0.000 0.982 89 V CB 1.520 33.352 31.823 0.015 0.000 1.039 89 V HN 1.369 nan 8.190 nan 0.000 0.437 90 A N 0.937 123.520 122.820 -0.396 0.000 2.208 90 A HA 0.258 4.577 4.320 -0.000 0.000 0.209 90 A C 0.670 177.830 177.584 -0.706 0.000 1.161 90 A CA 1.091 52.463 52.037 -1.108 0.000 0.782 90 A CB -0.462 18.036 19.000 -0.836 0.000 0.816 90 A HN 0.964 nan 8.150 nan 0.000 0.477 91 D N -1.173 119.042 120.400 -0.309 0.000 2.402 91 D HA 0.258 4.898 4.640 -0.000 0.000 0.252 91 D C 0.606 176.809 176.300 -0.162 0.000 1.294 91 D CA -0.740 53.155 54.000 -0.174 0.000 0.948 91 D CB 0.345 41.095 40.800 -0.084 0.000 1.202 91 D HN 0.280 nan 8.370 nan 0.000 0.561 92 Y N 2.009 122.267 120.300 -0.070 0.000 2.298 92 Y HA -0.204 4.347 4.550 0.001 0.000 0.287 92 Y C 1.655 177.449 175.900 -0.176 0.000 1.164 92 Y CA 1.685 59.746 58.100 -0.065 0.000 1.229 92 Y CB -1.110 37.372 38.460 0.037 0.000 0.977 92 Y HN 0.197 nan 8.280 nan 0.000 0.538 93 T N 2.102 115.977 114.554 -1.132 0.000 2.680 93 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 93 T C 1.847 176.287 174.700 -0.434 0.000 1.033 93 T CA 2.225 63.814 62.100 -0.852 0.000 1.152 93 T CB -0.652 67.837 68.868 -0.631 0.000 0.859 93 T HN 0.462 nan 8.240 nan 0.000 0.452 94 L N -0.052 120.995 121.223 -0.293 0.000 2.127 94 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 94 L C 2.384 179.146 176.870 -0.181 0.000 1.089 94 L CA 1.124 55.856 54.840 -0.179 0.000 0.757 94 L CB -0.681 41.321 42.059 -0.096 0.000 0.899 94 L HN 0.321 nan 8.230 nan 0.000 0.434 95 I N 0.011 120.439 120.570 -0.237 0.000 2.110 95 I HA -0.155 4.015 4.170 -0.000 0.000 0.236 95 I C -0.214 175.740 176.117 -0.272 0.000 1.068 95 I CA 1.193 62.352 61.300 -0.235 0.000 1.333 95 I CB -1.626 36.220 38.000 -0.258 0.000 1.054 95 I HN 0.184 nan 8.210 nan 0.000 0.402 96 P HA -0.205 nan 4.420 nan 0.000 0.220 96 P C 1.503 178.715 177.300 -0.147 0.000 1.148 96 P CA 1.506 64.441 63.100 -0.276 0.000 0.803 96 P CB -0.123 31.368 31.700 -0.347 0.000 0.782 97 Q N -0.228 119.466 119.800 -0.177 0.000 2.119 97 Q HA -0.062 4.277 4.340 -0.000 0.000 0.201 97 Q C 1.816 177.771 176.000 -0.075 0.000 0.972 97 Q CA 1.243 56.973 55.803 -0.121 0.000 0.847 97 Q CB -0.152 28.495 28.738 -0.150 0.000 0.903 97 Q HN 0.255 nan 8.270 nan 0.000 0.433 98 L N -1.576 119.605 121.223 -0.070 0.000 2.840 98 L HA 0.222 4.562 4.340 -0.000 0.000 0.249 98 L C 1.634 178.512 176.870 0.015 0.000 1.119 98 L CA -0.088 54.733 54.840 -0.032 0.000 0.930 98 L CB 0.398 42.427 42.059 -0.051 0.000 1.295 98 L HN 0.128 nan 8.230 nan 0.000 0.534 99 M N -0.408 119.204 119.600 0.020 0.000 2.331 99 M HA 0.310 4.790 4.480 -0.000 0.000 0.266 99 M C 0.307 176.693 176.300 0.144 0.000 1.055 99 M CA 0.413 55.778 55.300 0.109 0.000 1.048 99 M CB 1.248 33.887 32.600 0.065 0.000 1.460 99 M HN -0.029 nan 8.290 nan 0.000 0.519 100 I N 2.764 123.383 120.570 0.081 0.000 2.392 100 I HA 0.217 4.387 4.170 -0.000 0.000 0.295 100 I C -1.328 174.833 176.117 0.073 0.000 0.985 100 I CA -1.459 59.895 61.300 0.089 0.000 1.221 100 I CB 1.594 39.655 38.000 0.101 0.000 1.366 100 I HN -0.012 nan 8.210 nan 0.000 0.467 101 P HA 0.138 nan 4.420 nan 0.000 0.261 101 P C 0.487 177.794 177.300 0.012 0.000 1.268 101 P CA 0.430 63.563 63.100 0.056 0.000 0.833 101 P CB 0.215 31.943 31.700 0.046 0.000 1.231 102 N N -0.409 118.285 118.700 -0.010 0.000 2.149 102 N HA -0.162 4.577 4.740 -0.000 0.000 0.188 102 N C 0.975 176.215 175.510 -0.450 0.000 1.019 102 N CA 1.179 54.115 53.050 -0.190 0.000 0.857 102 N CB -0.267 38.121 38.487 -0.164 0.000 0.997 102 N HN 0.273 nan 8.380 nan 0.000 0.426 103 Y N -0.952 119.364 120.300 0.027 0.000 2.444 103 Y HA 0.266 4.816 4.550 0.001 0.000 0.252 103 Y C 0.749 176.665 175.900 0.026 0.000 1.091 103 Y CA 0.093 58.207 58.100 0.023 0.000 1.276 103 Y CB 1.189 39.658 38.460 0.015 0.000 1.170 103 Y HN -0.171 nan 8.280 nan 0.000 0.517 104 T N -0.855 113.774 114.554 0.126 0.000 2.786 104 T HA 0.256 4.606 4.350 -0.000 0.000 0.316 104 T C -1.470 173.307 174.700 0.129 0.000 1.503 104 T CA -0.456 61.707 62.100 0.104 0.000 1.019 104 T CB 1.256 70.139 68.868 0.026 0.000 1.415 104 T HN 0.183 nan 8.240 nan 0.000 0.496 105 D N 0.733 121.253 120.400 0.199 0.000 2.540 105 D HA 0.297 4.937 4.640 -0.000 0.000 0.229 105 D C -0.004 176.510 176.300 0.356 0.000 1.250 105 D CA -0.185 53.957 54.000 0.237 0.000 0.817 105 D CB -0.250 40.667 40.800 0.195 0.000 1.060 105 D HN 0.463 nan 8.370 nan 0.000 0.508 106 F N -0.440 119.623 119.950 0.189 0.000 2.713 106 F HA 0.714 5.241 4.527 0.001 0.000 0.311 106 F C -2.170 173.815 175.800 0.309 0.000 1.141 106 F CA -1.616 56.486 58.000 0.171 0.000 0.939 106 F CB 1.050 40.090 39.000 0.065 0.000 1.325 106 F HN -0.128 nan 8.300 nan 0.000 0.453 107 Y N -0.530 119.820 120.300 0.083 0.000 2.624 107 Y HA 0.793 5.343 4.550 0.001 0.000 0.334 107 Y C -2.328 173.727 175.900 0.259 0.000 1.155 107 Y CA -1.762 56.323 58.100 -0.026 0.000 1.046 107 Y CB 1.433 39.911 38.460 0.030 0.000 1.316 107 Y HN 0.596 nan 8.280 nan 0.000 0.457 108 V N 3.112 123.225 119.914 0.332 0.000 2.531 108 V HA 0.417 4.536 4.120 -0.000 0.000 0.301 108 V C -0.850 175.449 176.094 0.342 0.000 1.034 108 V CA -0.704 61.757 62.300 0.269 0.000 0.865 108 V CB 1.567 33.499 31.823 0.181 0.000 0.995 108 V HN 0.633 nan 8.190 nan 0.000 0.424 109 L N 5.443 126.816 121.223 0.250 0.000 2.276 109 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 109 L C 0.300 177.241 176.870 0.118 0.000 1.061 109 L CA 0.432 55.368 54.840 0.160 0.000 0.807 109 L CB 0.547 42.619 42.059 0.023 0.000 1.177 109 L HN 0.808 nan 8.230 nan 0.000 0.429 110 F N 0.948 120.838 119.950 -0.100 0.000 2.925 110 F HA 0.846 5.373 4.527 -0.000 0.000 0.359 110 F C 0.207 175.813 175.800 -0.323 0.000 1.038 110 F CA -0.120 57.680 58.000 -0.334 0.000 1.130 110 F CB 0.107 38.730 39.000 -0.629 0.000 1.093 110 F HN 0.357 nan 8.300 nan 0.000 0.561 111 A N 0.005 122.424 122.820 -0.669 0.000 2.599 111 A HA 0.742 5.062 4.320 -0.000 0.000 0.290 111 A C -0.972 176.490 177.584 -0.203 0.000 1.101 111 A CA -0.007 51.785 52.037 -0.407 0.000 0.674 111 A CB 1.189 19.831 19.000 -0.597 0.000 1.277 111 A HN 0.230 nan 8.150 nan 0.000 0.419 112 T N -0.418 114.087 114.554 -0.081 0.000 2.693 112 T HA 0.768 5.118 4.350 -0.000 0.000 0.278 112 T C -1.002 173.706 174.700 0.013 0.000 0.994 112 T CA -0.393 61.762 62.100 0.091 0.000 1.033 112 T CB 1.487 70.516 68.868 0.269 0.000 1.342 112 T HN 0.913 nan 8.240 nan 0.000 0.538 113 N N -0.411 118.343 118.700 0.091 0.000 3.373 113 N HA 0.318 5.057 4.740 -0.000 0.000 0.275 113 N C -2.167 173.407 175.510 0.107 0.000 1.489 113 N CA -0.375 52.723 53.050 0.080 0.000 0.872 113 N CB 1.915 40.435 38.487 0.054 0.000 1.555 113 N HN 0.898 nan 8.380 nan 0.000 0.500 114 E N 0.217 120.501 120.200 0.140 0.000 2.413 114 E HA 0.461 4.811 4.350 -0.000 0.000 0.277 114 E C -1.071 175.593 176.600 0.106 0.000 0.958 114 E CA -0.746 55.706 56.400 0.087 0.000 0.779 114 E CB 1.609 31.330 29.700 0.035 0.000 1.278 114 E HN 0.290 nan 8.360 nan 0.000 0.456 115 I N 2.451 123.034 120.570 0.022 0.000 2.365 115 I HA 0.325 4.494 4.170 -0.000 0.000 0.291 115 I C 0.509 176.596 176.117 -0.049 0.000 1.004 115 I CA -0.630 60.654 61.300 -0.028 0.000 1.311 115 I CB 0.795 38.762 38.000 -0.055 0.000 1.401 115 I HN 0.606 nan 8.210 nan 0.000 0.491 116 V N 5.053 124.926 119.914 -0.068 0.000 3.155 116 V HA 0.649 4.769 4.120 -0.000 0.000 0.313 116 V C -0.444 175.578 176.094 -0.120 0.000 1.162 116 V CA -0.942 61.313 62.300 -0.076 0.000 1.048 116 V CB 2.666 34.450 31.823 -0.066 0.000 1.092 116 V HN 0.445 nan 8.190 nan 0.000 0.447 117 I N 1.925 122.436 120.570 -0.098 0.000 2.355 117 I HA 0.747 4.916 4.170 -0.000 0.000 0.288 117 I C 0.345 176.604 176.117 0.236 0.000 0.999 117 I CA -0.490 60.736 61.300 -0.122 0.000 1.163 117 I CB 1.421 39.248 38.000 -0.288 0.000 1.316 117 I HN 0.988 nan 8.210 nan 0.000 0.454 118 A N 6.987 129.943 122.820 0.227 0.000 2.311 118 A HA 0.999 5.319 4.320 -0.000 0.000 0.334 118 A C -0.766 177.051 177.584 0.389 0.000 1.139 118 A CA -0.305 51.866 52.037 0.224 0.000 0.830 118 A CB 1.097 20.138 19.000 0.068 0.000 1.234 118 A HN 0.720 nan 8.150 nan 0.000 0.483 119 F N -1.532 118.453 119.950 0.059 0.000 3.250 119 F HA 0.766 5.293 4.527 -0.001 0.000 0.326 119 F C -0.267 175.509 175.800 -0.041 0.000 1.154 119 F CA -0.285 57.672 58.000 -0.072 0.000 0.870 119 F CB 0.961 39.830 39.000 -0.218 0.000 1.476 119 F HN 0.841 nan 8.300 nan 0.000 0.491 120 T N -2.911 111.714 114.554 0.119 0.000 2.804 120 T HA 0.300 4.650 4.350 -0.000 0.000 0.290 120 T C 0.054 174.833 174.700 0.133 0.000 1.099 120 T CA -0.294 61.827 62.100 0.034 0.000 1.011 120 T CB 1.373 70.246 68.868 0.008 0.000 1.291 120 T HN 0.992 nan 8.240 nan 0.000 0.523 121 N N -0.071 118.671 118.700 0.071 0.000 2.443 121 N HA -0.078 4.661 4.740 -0.000 0.000 0.184 121 N C 1.356 176.890 175.510 0.040 0.000 1.037 121 N CA 0.255 53.351 53.050 0.077 0.000 0.896 121 N CB -0.222 38.290 38.487 0.042 0.000 0.959 121 N HN 0.539 nan 8.380 nan 0.000 0.442 122 K N 0.279 120.688 120.400 0.014 0.000 2.361 122 K HA 0.125 4.445 4.320 -0.000 0.000 0.196 122 K C 0.040 176.606 176.600 -0.056 0.000 1.039 122 K CA 0.032 56.307 56.287 -0.020 0.000 1.001 122 K CB 0.324 32.810 32.500 -0.022 0.000 0.795 122 K HN 0.066 nan 8.250 nan 0.000 0.495 123 S N 2.111 117.770 115.700 -0.068 0.000 2.549 123 S HA 0.017 4.486 4.470 -0.000 0.000 0.283 123 S C 0.048 174.538 174.600 -0.184 0.000 1.320 123 S CA -0.202 57.882 58.200 -0.192 0.000 1.058 123 S CB 0.777 63.734 63.200 -0.406 0.000 0.882 123 S HN 0.143 nan 8.310 nan 0.000 0.498 124 K N 1.844 122.120 120.400 -0.206 0.000 2.484 124 K HA -0.017 4.302 4.320 -0.000 0.000 0.280 124 K C -0.602 175.895 176.600 -0.172 0.000 1.013 124 K CA 0.269 56.362 56.287 -0.323 0.000 1.029 124 K CB -0.235 32.021 32.500 -0.407 0.000 0.902 124 K HN 0.712 nan 8.250 nan 0.000 0.481 125 Y N 0.428 120.755 120.300 0.045 0.000 4.490 125 Y HA -0.352 4.197 4.550 -0.002 0.000 0.233 125 Y C 1.247 177.166 175.900 0.032 0.000 1.101 125 Y CA 0.126 58.250 58.100 0.041 0.000 2.010 125 Y CB -2.175 36.309 38.460 0.041 0.000 1.622 125 Y HN 0.741 nan 8.280 nan 0.000 0.675 126 A N 0.405 123.282 122.820 0.095 0.000 1.908 126 A HA -0.283 4.036 4.320 -0.000 0.000 0.218 126 A C 2.146 179.793 177.584 0.106 0.000 1.181 126 A CA 2.108 54.171 52.037 0.044 0.000 0.627 126 A CB -0.463 18.631 19.000 0.158 0.000 0.818 126 A HN 0.687 nan 8.150 nan 0.000 0.445 127 D N -0.667 119.800 120.400 0.113 0.000 2.117 127 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 127 D C 1.895 178.240 176.300 0.076 0.000 0.987 127 D CA 1.599 55.660 54.000 0.101 0.000 0.829 127 D CB -0.195 40.652 40.800 0.078 0.000 0.961 127 D HN 0.683 nan 8.370 nan 0.000 0.460 128 E N -0.490 119.755 120.200 0.074 0.000 2.077 128 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 128 E C 2.211 178.802 176.600 -0.015 0.000 0.989 128 E CA 0.789 57.206 56.400 0.029 0.000 0.800 128 E CB -0.103 29.614 29.700 0.028 0.000 0.746 128 E HN 0.166 nan 8.360 nan 0.000 0.452 129 M N 0.609 120.183 119.600 -0.043 0.000 2.117 129 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 129 M C 1.927 178.225 176.300 -0.003 0.000 1.065 129 M CA 1.472 56.695 55.300 -0.129 0.000 1.114 129 M CB -0.210 32.159 32.600 -0.385 0.000 1.361 129 M HN 0.188 nan 8.290 nan 0.000 0.408 130 L N -0.565 120.716 121.223 0.096 0.000 2.083 130 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 130 L C 2.250 179.169 176.870 0.081 0.000 1.083 130 L CA 1.383 56.323 54.840 0.167 0.000 0.752 130 L CB -0.576 41.605 42.059 0.202 0.000 0.899 130 L HN 0.310 nan 8.230 nan 0.000 0.433 131 K N -0.365 120.066 120.400 0.051 0.000 2.228 131 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 131 K C 0.233 176.843 176.600 0.016 0.000 1.051 131 K CA 0.620 56.925 56.287 0.030 0.000 0.960 131 K CB 0.160 32.673 32.500 0.022 0.000 0.743 131 K HN 0.306 nan 8.250 nan 0.000 0.458 132 N N 0.978 119.679 118.700 0.001 0.000 2.723 132 N HA 0.099 4.838 4.740 -0.000 0.000 0.290 132 N C -2.353 173.152 175.510 -0.007 0.000 1.882 132 N CA -0.850 52.191 53.050 -0.016 0.000 0.851 132 N CB 1.289 39.739 38.487 -0.061 0.000 1.234 132 N HN 0.003 nan 8.380 nan 0.000 0.491 133 P HA -0.128 nan 4.420 nan 0.000 0.218 133 P C 0.434 177.852 177.300 0.196 0.000 1.146 133 P CA 1.178 64.343 63.100 0.108 0.000 0.813 133 P CB 0.449 32.220 31.700 0.120 0.000 0.778 134 D N -0.108 120.380 120.400 0.147 0.000 2.348 134 D HA -0.055 4.585 4.640 -0.000 0.000 0.216 134 D C 1.163 177.393 176.300 -0.116 0.000 0.970 134 D CA 0.827 54.944 54.000 0.195 0.000 0.889 134 D CB -0.005 40.906 40.800 0.185 0.000 0.912 134 D HN 0.223 nan 8.370 nan 0.000 0.524 135 K N 1.032 121.270 120.400 -0.270 0.000 2.498 135 K HA 0.046 4.366 4.320 -0.000 0.000 0.207 135 K C 1.645 177.801 176.600 -0.739 0.000 1.033 135 K CA -0.371 55.509 56.287 -0.677 0.000 1.138 135 K CB -0.225 32.007 32.500 -0.446 0.000 0.860 135 K HN 0.386 nan 8.250 nan 0.000 0.490 136 W N 1.116 122.121 121.300 -0.492 0.000 2.321 136 W HA -0.313 4.345 4.660 -0.004 0.000 0.306 136 W C 1.295 177.561 176.519 -0.422 0.000 1.217 136 W CA 1.000 58.100 57.345 -0.408 0.000 1.257 136 W CB -1.471 27.848 29.460 -0.235 0.000 1.145 136 W HN 0.193 nan 8.180 nan 0.000 0.509 137 Y N 0.682 120.268 120.300 -1.190 0.000 2.509 137 Y HA 0.140 4.689 4.550 -0.001 0.000 0.293 137 Y C 2.092 177.660 175.900 -0.553 0.000 1.133 137 Y CA 1.202 58.672 58.100 -1.050 0.000 1.283 137 Y CB -1.269 36.285 38.460 -1.511 0.000 1.001 137 Y HN 0.052 nan 8.280 nan 0.000 0.555 138 E N 0.976 120.734 120.200 -0.737 0.000 2.076 138 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 138 E C 2.060 178.468 176.600 -0.319 0.000 0.979 138 E CA 1.105 57.248 56.400 -0.428 0.000 0.807 138 E CB -0.107 29.305 29.700 -0.481 0.000 0.761 138 E HN 0.543 nan 8.360 nan 0.000 0.454 139 I N 1.346 121.696 120.570 -0.367 0.000 2.252 139 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 139 I C 2.274 178.277 176.117 -0.191 0.000 1.102 139 I CA 0.965 62.085 61.300 -0.300 0.000 1.385 139 I CB -0.154 37.630 38.000 -0.359 0.000 1.064 139 I HN 0.101 nan 8.210 nan 0.000 0.414 140 L N -0.178 120.910 121.223 -0.226 0.000 2.362 140 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 140 L C 2.227 179.096 176.870 -0.002 0.000 1.134 140 L CA 0.741 55.493 54.840 -0.148 0.000 0.807 140 L CB -0.437 41.423 42.059 -0.332 0.000 0.927 140 L HN 0.165 nan 8.230 nan 0.000 0.447 141 S N -0.905 114.772 115.700 -0.039 0.000 2.527 141 S HA 0.074 4.544 4.470 -0.000 0.000 0.222 141 S C 0.822 175.450 174.600 0.047 0.000 0.985 141 S CA 0.011 58.225 58.200 0.024 0.000 0.921 141 S CB -0.063 63.123 63.200 -0.023 0.000 0.772 141 S HN 0.329 nan 8.310 nan 0.000 0.529 142 R N 2.309 122.829 120.500 0.033 0.000 2.491 142 R HA 0.094 4.434 4.340 -0.000 0.000 0.283 142 R C -1.548 174.823 176.300 0.119 0.000 1.072 142 R CA -1.353 54.777 56.100 0.051 0.000 1.048 142 R CB 0.179 30.495 30.300 0.027 0.000 0.983 142 R HN 0.110 nan 8.270 nan 0.000 0.450 143 P HA -0.180 nan 4.420 nan 0.000 0.220 143 P C 0.119 177.485 177.300 0.111 0.000 1.148 143 P CA 1.305 64.463 63.100 0.097 0.000 0.803 143 P CB 0.196 31.935 31.700 0.065 0.000 0.782 144 D N -0.496 119.987 120.400 0.137 0.000 2.340 144 D HA 0.024 4.663 4.640 -0.000 0.000 0.220 144 D C 0.455 176.855 176.300 0.166 0.000 1.039 144 D CA -0.069 54.013 54.000 0.137 0.000 0.866 144 D CB -0.367 40.520 40.800 0.144 0.000 0.913 144 D HN 0.042 nan 8.370 nan 0.000 0.523 145 V N 1.285 121.333 119.914 0.222 0.000 2.483 145 V HA 0.375 4.494 4.120 -0.000 0.000 0.295 145 V C 0.275 176.534 176.094 0.275 0.000 1.035 145 V CA -0.832 61.637 62.300 0.281 0.000 0.896 145 V CB 1.707 33.752 31.823 0.371 0.000 0.986 145 V HN 0.287 nan 8.190 nan 0.000 0.447 146 S N 4.635 120.484 115.700 0.250 0.000 2.509 146 S HA 0.912 5.382 4.470 -0.000 0.000 0.297 146 S C -0.845 173.963 174.600 0.347 0.000 1.118 146 S CA -0.601 57.711 58.200 0.186 0.000 1.074 146 S CB 1.600 64.843 63.200 0.072 0.000 1.038 146 S HN 0.799 nan 8.310 nan 0.000 0.498 147 F N -1.115 118.947 119.950 0.186 0.000 2.645 147 F HA 0.964 5.495 4.527 0.006 0.000 0.310 147 F C -0.269 175.657 175.800 0.209 0.000 1.102 147 F CA -0.773 57.377 58.000 0.249 0.000 0.952 147 F CB 1.160 40.363 39.000 0.339 0.000 1.326 147 F HN 0.920 nan 8.300 nan 0.000 0.456 148 G N 0.632 109.691 108.800 0.432 0.000 2.694 148 G HA2 0.778 4.737 3.960 -0.000 0.000 0.290 148 G HA3 0.778 4.737 3.960 -0.000 0.000 0.290 148 G C -2.158 173.031 174.900 0.482 0.000 1.386 148 G CA -0.922 44.300 45.100 0.203 0.000 0.872 148 G HN 1.227 nan 8.290 nan 0.000 0.475 149 F N -0.833 119.228 119.950 0.184 0.000 2.693 149 F HA 0.772 5.297 4.527 -0.004 0.000 0.309 149 F C 0.021 175.844 175.800 0.038 0.000 1.129 149 F CA -1.279 56.805 58.000 0.139 0.000 0.948 149 F CB 0.983 40.054 39.000 0.118 0.000 1.315 149 F HN 0.695 nan 8.300 nan 0.000 0.447 150 S N -0.257 115.578 115.700 0.225 0.000 2.645 150 S HA 0.256 4.726 4.470 -0.000 0.000 0.266 150 S C -0.510 174.172 174.600 0.138 0.000 1.258 150 S CA -0.604 57.647 58.200 0.085 0.000 0.990 150 S CB 0.982 64.204 63.200 0.036 0.000 0.967 150 S HN 0.817 nan 8.310 nan 0.000 0.556 151 D N 1.348 121.777 120.400 0.048 0.000 2.382 151 D HA 0.222 4.861 4.640 -0.000 0.000 0.259 151 D C -1.591 174.769 176.300 0.100 0.000 1.224 151 D CA -1.987 52.052 54.000 0.066 0.000 0.894 151 D CB 0.950 41.760 40.800 0.016 0.000 1.127 151 D HN 0.164 nan 8.370 nan 0.000 0.487 152 P HA -0.110 nan 4.420 nan 0.000 0.218 152 P C 0.871 178.279 177.300 0.180 0.000 1.148 152 P CA 0.781 63.992 63.100 0.184 0.000 0.822 152 P CB 0.274 32.080 31.700 0.177 0.000 0.784 153 N N -0.982 117.783 118.700 0.109 0.000 2.459 153 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 153 N C 1.456 177.004 175.510 0.064 0.000 1.046 153 N CA 0.961 54.057 53.050 0.078 0.000 0.904 153 N CB -0.012 38.503 38.487 0.046 0.000 0.964 153 N HN 0.410 nan 8.380 nan 0.000 0.444 154 Q N -0.940 118.891 119.800 0.052 0.000 2.369 154 Q HA 0.111 4.451 4.340 -0.000 0.000 0.254 154 Q C -0.584 175.413 176.000 -0.005 0.000 0.858 154 Q CA 0.075 55.887 55.803 0.015 0.000 0.961 154 Q CB 1.245 29.978 28.738 -0.008 0.000 1.119 154 Q HN 0.043 nan 8.270 nan 0.000 0.538 155 D N -0.298 120.088 120.400 -0.024 0.000 2.863 155 D HA 0.211 4.851 4.640 -0.000 0.000 0.245 155 D C -2.259 173.822 176.300 -0.365 0.000 1.211 155 D CA -2.166 51.763 54.000 -0.118 0.000 0.888 155 D CB 2.115 42.876 40.800 -0.065 0.000 1.483 155 D HN -0.303 nan 8.370 nan 0.000 0.533 156 P HA -0.105 nan 4.420 nan 0.000 0.218 156 P C 1.462 178.300 177.300 -0.770 0.000 1.148 156 P CA 0.627 62.940 63.100 -1.311 0.000 0.822 156 P CB 0.236 31.503 31.700 -0.721 0.000 0.784 157 C N -0.742 118.354 119.300 -0.340 0.000 2.413 157 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 157 C C 2.871 177.698 174.990 -0.272 0.000 1.265 157 C CA 1.781 60.575 59.018 -0.374 0.000 1.752 157 C CB -1.873 25.622 27.740 -0.408 0.000 1.998 157 C HN 0.268 nan 8.230 nan 0.000 0.489 158 G N -0.520 108.176 108.800 -0.173 0.000 2.404 158 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.215 158 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.215 158 G C 1.313 176.195 174.900 -0.030 0.000 1.174 158 G CA 1.168 46.266 45.100 -0.004 0.000 0.780 158 G HN 0.735 nan 8.290 nan 0.000 0.537 159 Y N 0.634 120.897 120.300 -0.061 0.000 2.373 159 Y HA 0.214 4.762 4.550 -0.004 0.000 0.293 159 Y C 2.615 178.419 175.900 -0.161 0.000 1.129 159 Y CA 0.562 58.599 58.100 -0.105 0.000 1.226 159 Y CB -0.630 37.774 38.460 -0.093 0.000 1.000 159 Y HN 0.058 nan 8.280 nan 0.000 0.549 160 R N 0.495 120.991 120.500 -0.007 0.000 2.092 160 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 160 R C 2.378 178.565 176.300 -0.188 0.000 1.119 160 R CA 1.294 57.355 56.100 -0.065 0.000 0.970 160 R CB -0.328 29.891 30.300 -0.136 0.000 0.864 160 R HN 0.325 nan 8.270 nan 0.000 0.440 161 S N 0.331 115.866 115.700 -0.275 0.000 2.368 161 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 161 S C 2.080 176.314 174.600 -0.609 0.000 1.030 161 S CA 1.311 59.209 58.200 -0.503 0.000 0.999 161 S CB -0.153 62.711 63.200 -0.560 0.000 0.844 161 S HN 0.072 nan 8.310 nan 0.000 0.459 162 V N 2.092 121.719 119.914 -0.479 0.000 2.343 162 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 162 V C 2.247 178.286 176.094 -0.092 0.000 1.051 162 V CA 1.646 63.761 62.300 -0.308 0.000 1.036 162 V CB -0.614 31.111 31.823 -0.163 0.000 0.654 162 V HN 0.481 nan 8.190 nan 0.000 0.451 163 M N -0.770 118.753 119.600 -0.129 0.000 2.159 163 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 163 M C 2.217 178.437 176.300 -0.132 0.000 1.063 163 M CA 1.417 56.632 55.300 -0.142 0.000 1.110 163 M CB -0.436 32.075 32.600 -0.149 0.000 1.374 163 M HN 0.245 nan 8.290 nan 0.000 0.411 164 V N 0.457 120.281 119.914 -0.149 0.000 2.407 164 V HA -0.276 3.843 4.120 -0.000 0.000 0.248 164 V C 2.294 178.415 176.094 0.045 0.000 1.055 164 V CA 1.688 63.935 62.300 -0.089 0.000 1.049 164 V CB -0.483 31.271 31.823 -0.116 0.000 0.662 164 V HN 0.513 nan 8.190 nan 0.000 0.455 165 M N -0.668 118.946 119.600 0.024 0.000 2.229 165 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 165 M C 2.240 178.707 176.300 0.278 0.000 1.063 165 M CA 1.487 56.919 55.300 0.220 0.000 1.114 165 M CB -0.278 32.384 32.600 0.103 0.000 1.387 165 M HN 0.166 nan 8.290 nan 0.000 0.420 166 K N 1.202 121.690 120.400 0.147 0.000 2.062 166 K HA -0.027 4.292 4.320 -0.000 0.000 0.205 166 K C 1.537 178.109 176.600 -0.048 0.000 1.051 166 K CA 1.383 57.596 56.287 -0.123 0.000 0.941 166 K CB -0.439 31.766 32.500 -0.492 0.000 0.719 166 K HN 0.265 nan 8.250 nan 0.000 0.440 167 L N 0.136 121.341 121.223 -0.030 0.000 2.131 167 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 167 L C 2.392 179.390 176.870 0.212 0.000 1.092 167 L CA 1.174 56.025 54.840 0.017 0.000 0.759 167 L CB -0.559 41.497 42.059 -0.004 0.000 0.903 167 L HN 0.266 nan 8.230 nan 0.000 0.435 168 A N -0.086 122.904 122.820 0.282 0.000 1.902 168 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 168 A C 2.255 180.063 177.584 0.374 0.000 1.181 168 A CA 1.828 54.155 52.037 0.484 0.000 0.623 168 A CB -0.468 18.947 19.000 0.693 0.000 0.818 168 A HN 0.475 nan 8.150 nan 0.000 0.443 169 E N -0.048 120.280 120.200 0.214 0.000 2.051 169 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 169 E C 1.886 178.564 176.600 0.130 0.000 0.991 169 E CA 1.323 57.796 56.400 0.122 0.000 0.799 169 E CB -0.244 29.518 29.700 0.103 0.000 0.748 169 E HN 0.623 nan 8.360 nan 0.000 0.449 170 L N -0.250 121.062 121.223 0.149 0.000 2.093 170 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 170 L C 2.489 179.521 176.870 0.271 0.000 1.085 170 L CA 1.172 56.120 54.840 0.181 0.000 0.755 170 L CB -0.518 41.641 42.059 0.166 0.000 0.904 170 L HN 0.275 nan 8.230 nan 0.000 0.435 171 Y N -0.220 120.180 120.300 0.167 0.000 2.153 171 Y HA -0.252 4.297 4.550 -0.001 0.000 0.289 171 Y C 2.294 178.135 175.900 -0.097 0.000 1.127 171 Y CA 1.517 59.624 58.100 0.012 0.000 1.131 171 Y CB -0.374 38.029 38.460 -0.095 0.000 0.995 171 Y HN 0.018 nan 8.280 nan 0.000 0.505 172 Y N -0.425 119.919 120.300 0.073 0.000 2.475 172 Y HA 0.174 4.724 4.550 -0.001 0.000 0.289 172 Y C 2.003 177.830 175.900 -0.121 0.000 1.121 172 Y CA 0.604 58.642 58.100 -0.104 0.000 1.257 172 Y CB -0.208 38.154 38.460 -0.162 0.000 1.026 172 Y HN 0.259 nan 8.280 nan 0.000 0.555 173 G N 0.993 109.834 108.800 0.068 0.000 2.176 173 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.252 173 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.252 173 G C -0.011 174.885 174.900 -0.006 0.000 1.024 173 G CA -0.108 45.004 45.100 0.021 0.000 0.755 173 G HN 0.340 nan 8.290 nan 0.000 0.507 174 R N -0.195 120.276 120.500 -0.049 0.000 2.740 174 R HA 0.463 4.803 4.340 -0.000 0.000 0.282 174 R C -2.251 173.989 176.300 -0.100 0.000 0.969 174 R CA -2.028 54.004 56.100 -0.114 0.000 0.918 174 R CB 2.159 32.302 30.300 -0.263 0.000 1.175 174 R HN -0.000 nan 8.270 nan 0.000 0.464 175 P HA 0.000 nan 4.420 nan 0.000 0.262 175 P C 0.377 177.669 177.300 -0.013 0.000 1.647 175 P CA 0.480 63.577 63.100 -0.006 0.000 0.865 175 P CB -0.222 31.482 31.700 0.008 0.000 1.834 176 I N -1.182 119.352 120.570 -0.059 0.000 2.252 176 I HA -0.219 3.950 4.170 -0.000 0.000 0.245 176 I C 2.184 178.339 176.117 0.064 0.000 1.102 176 I CA 1.283 62.542 61.300 -0.069 0.000 1.385 176 I CB -0.546 37.334 38.000 -0.200 0.000 1.064 176 I HN 0.010 nan 8.210 nan 0.000 0.414 177 F N 1.975 121.918 119.950 -0.011 0.000 2.146 177 F HA -0.158 4.371 4.527 0.004 0.000 0.298 177 F C 2.378 178.198 175.800 0.033 0.000 1.096 177 F CA 1.580 59.585 58.000 0.008 0.000 1.275 177 F CB -0.152 38.845 39.000 -0.005 0.000 1.008 177 F HN -0.163 nan 8.300 nan 0.000 0.480 178 K N -0.294 120.195 120.400 0.149 0.000 2.057 178 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 178 K C 1.961 178.563 176.600 0.004 0.000 1.049 178 K CA 1.698 58.030 56.287 0.075 0.000 0.931 178 K CB -0.273 32.289 32.500 0.103 0.000 0.714 178 K HN 0.183 nan 8.250 nan 0.000 0.440 179 E N 1.046 121.253 120.200 0.013 0.000 2.072 179 E HA -0.040 4.309 4.350 -0.000 0.000 0.190 179 E C 1.704 178.337 176.600 0.056 0.000 0.982 179 E CA 0.942 57.357 56.400 0.026 0.000 0.803 179 E CB 0.106 29.817 29.700 0.019 0.000 0.755 179 E HN 0.180 nan 8.360 nan 0.000 0.453 180 L N -0.971 120.277 121.223 0.042 0.000 2.416 180 L HA 0.084 4.424 4.340 -0.000 0.000 0.216 180 L C 1.698 178.662 176.870 0.156 0.000 1.098 180 L CA 0.204 55.148 54.840 0.174 0.000 0.840 180 L CB 0.285 42.413 42.059 0.114 0.000 0.981 180 L HN 0.042 nan 8.230 nan 0.000 0.462 181 V N -1.131 118.682 119.914 -0.169 0.000 2.911 181 V HA 0.016 4.135 4.120 -0.000 0.000 0.237 181 V C 1.993 177.952 176.094 -0.224 0.000 1.156 181 V CA 0.523 62.644 62.300 -0.298 0.000 1.180 181 V CB 0.233 31.507 31.823 -0.916 0.000 0.932 181 V HN 0.231 nan 8.190 nan 0.000 0.483 182 E N 0.510 120.544 120.200 -0.277 0.000 2.152 182 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 182 E C 2.027 178.626 176.600 -0.001 0.000 0.983 182 E CA 0.831 57.190 56.400 -0.069 0.000 0.818 182 E CB 0.010 29.718 29.700 0.014 0.000 0.758 182 E HN 0.453 nan 8.360 nan 0.000 0.467 183 K N 0.173 120.573 120.400 -0.000 0.000 2.167 183 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 183 K C 2.236 178.854 176.600 0.030 0.000 1.052 183 K CA 1.531 57.832 56.287 0.024 0.000 0.956 183 K CB 0.151 32.672 32.500 0.036 0.000 0.735 183 K HN 0.171 nan 8.250 nan 0.000 0.451 184 T N -2.388 112.189 114.554 0.040 0.000 3.057 184 T HA 0.007 4.357 4.350 -0.000 0.000 0.254 184 T C 0.957 175.668 174.700 0.019 0.000 1.094 184 T CA 0.486 62.606 62.100 0.034 0.000 1.088 184 T CB 0.103 69.008 68.868 0.062 0.000 0.934 184 T HN 0.190 nan 8.240 nan 0.000 0.497 185 T N -0.046 114.531 114.554 0.038 0.000 2.754 185 T HA 0.409 4.758 4.350 -0.000 0.000 0.296 185 T C -0.252 174.487 174.700 0.066 0.000 1.205 185 T CA -0.483 61.646 62.100 0.049 0.000 1.009 185 T CB 1.344 70.270 68.868 0.096 0.000 1.368 185 T HN 0.079 nan 8.240 nan 0.000 0.509 186 N N 0.033 118.785 118.700 0.087 0.000 2.268 186 N HA 0.151 4.891 4.740 -0.000 0.000 0.204 186 N C -0.023 175.628 175.510 0.234 0.000 1.124 186 N CA -0.396 52.727 53.050 0.122 0.000 0.838 186 N CB -0.489 38.051 38.487 0.088 0.000 0.994 186 N HN 0.716 nan 8.380 nan 0.000 0.489 187 I N 1.827 122.519 120.570 0.202 0.000 2.529 187 I HA 0.119 4.289 4.170 -0.000 0.000 0.284 187 I C -0.083 176.223 176.117 0.315 0.000 1.082 187 I CA -0.641 60.796 61.300 0.228 0.000 1.406 187 I CB 0.240 38.331 38.000 0.151 0.000 1.405 187 I HN 0.154 nan 8.210 nan 0.000 0.548 188 Y N 3.736 124.184 120.300 0.246 0.000 2.669 188 Y HA 0.821 5.366 4.550 -0.008 0.000 0.335 188 Y C -0.565 175.589 175.900 0.424 0.000 1.116 188 Y CA -1.089 57.200 58.100 0.315 0.000 1.081 188 Y CB 1.258 39.839 38.460 0.202 0.000 1.297 188 Y HN 0.508 nan 8.280 nan 0.000 0.484 189 S N 0.609 116.589 115.700 0.467 0.000 2.618 189 S HA 0.547 5.016 4.470 -0.000 0.000 0.277 189 S C -1.812 172.977 174.600 0.314 0.000 1.138 189 S CA -0.922 57.403 58.200 0.208 0.000 0.844 189 S CB 2.066 65.186 63.200 -0.134 0.000 1.127 189 S HN 0.969 nan 8.310 nan 0.000 0.474 190 N N 0.062 118.903 118.700 0.234 0.000 2.549 190 N HA 0.459 5.199 4.740 -0.000 0.000 0.290 190 N C 0.377 175.932 175.510 0.076 0.000 1.122 190 N CA 0.367 53.538 53.050 0.201 0.000 0.885 190 N CB 1.313 39.970 38.487 0.283 0.000 1.455 190 N HN 1.371 nan 8.380 nan 0.000 0.521 191 G N 2.324 111.137 108.800 0.023 0.000 2.527 191 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.268 191 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.268 191 G C 0.455 175.294 174.900 -0.102 0.000 1.175 191 G CA 0.626 45.710 45.100 -0.027 0.000 0.962 191 G HN 0.732 nan 8.290 nan 0.000 0.560 192 T N -1.282 113.192 114.554 -0.134 0.000 3.223 192 T HA 0.537 4.886 4.350 -0.000 0.000 0.259 192 T C 0.752 175.286 174.700 -0.276 0.000 1.015 192 T CA 0.337 62.306 62.100 -0.218 0.000 0.908 192 T CB 0.042 68.793 68.868 -0.195 0.000 1.054 192 T HN 0.642 nan 8.240 nan 0.000 0.567 193 R N 0.956 121.294 120.500 -0.270 0.000 2.294 193 R HA 0.657 4.997 4.340 -0.000 0.000 0.319 193 R C -0.574 175.332 176.300 -0.657 0.000 0.984 193 R CA -0.588 55.250 56.100 -0.437 0.000 0.861 193 R CB 1.335 31.422 30.300 -0.355 0.000 1.104 193 R HN 0.353 nan 8.270 nan 0.000 0.451 194 I N 2.820 122.944 120.570 -0.745 0.000 2.525 194 I HA 0.350 4.520 4.170 -0.000 0.000 0.301 194 I C -0.798 174.762 176.117 -0.928 0.000 0.992 194 I CA -0.942 59.970 61.300 -0.648 0.000 1.162 194 I CB 1.192 38.968 38.000 -0.373 0.000 1.332 194 I HN 0.433 nan 8.210 nan 0.000 0.458 195 Y N 3.239 123.282 120.300 -0.429 0.000 2.346 195 Y HA 0.622 5.170 4.550 -0.004 0.000 0.332 195 Y C -0.000 175.725 175.900 -0.291 0.000 0.985 195 Y CA -0.956 56.867 58.100 -0.460 0.000 1.112 195 Y CB 1.900 39.850 38.460 -0.850 0.000 1.170 195 Y HN 0.531 nan 8.280 nan 0.000 0.447 196 A N 6.104 128.919 122.820 -0.008 0.000 2.273 196 A HA 0.592 4.912 4.320 -0.000 0.000 0.320 196 A C -2.633 175.005 177.584 0.090 0.000 1.358 196 A CA -1.842 50.228 52.037 0.054 0.000 0.910 196 A CB 0.053 19.079 19.000 0.043 0.000 1.159 196 A HN 0.416 nan 8.150 nan 0.000 0.526 197 P HA 0.104 nan 4.420 nan 0.000 0.272 197 P C 0.355 177.704 177.300 0.082 0.000 1.230 197 P CA -0.147 63.032 63.100 0.130 0.000 0.788 197 P CB 1.015 32.812 31.700 0.161 0.000 0.949 198 K N 0.105 120.543 120.400 0.062 0.000 2.063 198 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 198 K C 0.645 177.266 176.600 0.035 0.000 1.048 198 K CA 1.343 57.655 56.287 0.040 0.000 0.928 198 K CB -0.003 32.515 32.500 0.030 0.000 0.713 198 K HN 0.504 nan 8.250 nan 0.000 0.442 199 E N 1.210 121.433 120.200 0.038 0.000 2.035 199 E HA 0.209 4.558 4.350 -0.000 0.000 0.271 199 E C -0.511 176.112 176.600 0.038 0.000 0.953 199 E CA -0.143 56.274 56.400 0.028 0.000 0.777 199 E CB 0.837 30.549 29.700 0.020 0.000 1.104 199 E HN 0.183 nan 8.360 nan 0.000 0.408 200 I N 3.988 124.578 120.570 0.033 0.000 2.395 200 I HA 0.258 4.427 4.170 -0.000 0.000 0.289 200 I C 0.365 176.492 176.117 0.016 0.000 1.023 200 I CA -0.409 60.914 61.300 0.039 0.000 1.350 200 I CB 0.747 38.772 38.000 0.042 0.000 1.409 200 I HN 0.264 nan 8.210 nan 0.000 0.507 201 I N 7.086 127.669 120.570 0.021 0.000 2.433 201 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 201 I C -0.343 175.770 176.117 -0.007 0.000 1.001 201 I CA -0.474 60.827 61.300 0.002 0.000 1.119 201 I CB 1.951 39.956 38.000 0.008 0.000 1.289 201 I HN 0.356 nan 8.210 nan 0.000 0.438 202 I N 6.480 127.030 120.570 -0.033 0.000 2.321 202 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 202 I C 0.798 176.893 176.117 -0.038 0.000 0.998 202 I CA -0.307 60.962 61.300 -0.052 0.000 1.227 202 I CB 1.338 39.279 38.000 -0.097 0.000 1.368 202 I HN 0.648 nan 8.210 nan 0.000 0.466 203 K N 2.436 122.821 120.400 -0.025 0.000 2.242 203 K HA 0.035 4.354 4.320 -0.000 0.000 0.200 203 K C 0.229 176.815 176.600 -0.022 0.000 1.050 203 K CA 0.496 56.773 56.287 -0.016 0.000 0.981 203 K CB 0.233 32.731 32.500 -0.003 0.000 0.795 203 K HN 0.446 nan 8.250 nan 0.000 0.477 204 D N 1.079 121.460 120.400 -0.032 0.000 2.441 204 D HA 0.078 4.718 4.640 -0.000 0.000 0.231 204 D C 0.135 176.394 176.300 -0.068 0.000 1.073 204 D CA -0.179 53.800 54.000 -0.034 0.000 0.850 204 D CB 0.964 41.755 40.800 -0.016 0.000 1.062 204 D HN -0.223 nan 8.370 nan 0.000 0.524 205 K N 2.517 122.884 120.400 -0.057 0.000 2.574 205 K HA -0.093 4.227 4.320 -0.000 0.000 0.193 205 K C 1.567 178.117 176.600 -0.083 0.000 1.035 205 K CA 0.220 56.463 56.287 -0.072 0.000 0.982 205 K CB -0.133 32.336 32.500 -0.050 0.000 0.795 205 K HN 0.570 nan 8.250 nan 0.000 0.491 206 R N -0.487 119.964 120.500 -0.081 0.000 2.275 206 R HA 0.074 4.414 4.340 -0.000 0.000 0.199 206 R C 0.207 176.393 176.300 -0.191 0.000 0.989 206 R CA 0.140 56.196 56.100 -0.074 0.000 1.016 206 R CB 0.035 30.331 30.300 -0.006 0.000 0.918 206 R HN -0.203 nan 8.270 nan 0.000 0.473 207 V N 2.944 122.685 119.914 -0.288 0.000 2.407 207 V HA 0.260 4.379 4.120 -0.000 0.000 0.278 207 V C 0.003 175.885 176.094 -0.352 0.000 1.037 207 V CA -0.681 61.318 62.300 -0.502 0.000 0.900 207 V CB 1.575 33.070 31.823 -0.547 0.000 0.983 207 V HN 0.145 nan 8.190 nan 0.000 0.459 208 I N 5.953 126.321 120.570 -0.337 0.000 2.412 208 I HA 0.557 4.727 4.170 -0.000 0.000 0.296 208 I C -0.002 175.915 176.117 -0.334 0.000 0.987 208 I CA -0.407 60.744 61.300 -0.248 0.000 1.180 208 I CB 1.716 39.631 38.000 -0.141 0.000 1.340 208 I HN 0.526 nan 8.210 nan 0.000 0.455 209 M N 5.711 125.137 119.600 -0.291 0.000 2.572 209 M HA 0.563 5.043 4.480 -0.000 0.000 0.299 209 M C -0.533 175.667 176.300 -0.166 0.000 1.205 209 M CA -0.819 54.293 55.300 -0.313 0.000 0.876 209 M CB 3.105 35.482 32.600 -0.370 0.000 1.728 209 M HN 0.364 nan 8.290 nan 0.000 0.458 210 R N 0.742 121.170 120.500 -0.119 0.000 2.774 210 R HA 0.424 4.764 4.340 -0.000 0.000 0.272 210 R C -2.297 173.974 176.300 -0.049 0.000 1.000 210 R CA -1.759 54.299 56.100 -0.070 0.000 0.906 210 R CB 1.123 31.392 30.300 -0.051 0.000 1.227 210 R HN 0.268 nan 8.270 nan 0.000 0.468 211 P HA -0.149 nan 4.420 nan 0.000 0.218 211 P C -0.419 176.867 177.300 -0.024 0.000 1.148 211 P CA 1.636 64.717 63.100 -0.032 0.000 0.822 211 P CB 0.310 31.988 31.700 -0.037 0.000 0.784 212 K N -1.650 118.739 120.400 -0.018 0.000 2.502 212 K HA 0.228 4.548 4.320 -0.000 0.000 0.257 212 K C 0.867 177.471 176.600 0.007 0.000 0.938 212 K CA -0.817 55.468 56.287 -0.005 0.000 0.819 212 K CB 1.390 33.889 32.500 -0.001 0.000 1.333 212 K HN -0.277 nan 8.250 nan 0.000 0.434 213 E N 1.760 121.971 120.200 0.019 0.000 2.130 213 E HA -0.245 4.104 4.350 -0.000 0.000 0.196 213 E C 1.208 177.820 176.600 0.020 0.000 0.998 213 E CA 2.661 59.073 56.400 0.020 0.000 0.806 213 E CB -1.044 28.655 29.700 -0.002 0.000 0.738 213 E HN 0.852 nan 8.360 nan 0.000 0.459 214 T N -0.947 113.631 114.554 0.039 0.000 2.977 214 T HA -0.116 4.234 4.350 -0.000 0.000 0.271 214 T C 1.192 175.875 174.700 -0.028 0.000 1.105 214 T CA 1.263 63.369 62.100 0.011 0.000 1.116 214 T CB -0.199 68.710 68.868 0.068 0.000 0.878 214 T HN -0.002 nan 8.240 nan 0.000 0.509 215 D N 1.315 121.707 120.400 -0.014 0.000 2.269 215 D HA 0.081 4.721 4.640 -0.000 0.000 0.208 215 D C 1.890 178.170 176.300 -0.032 0.000 0.963 215 D CA 0.517 54.503 54.000 -0.022 0.000 0.864 215 D CB -0.168 40.619 40.800 -0.021 0.000 0.936 215 D HN 0.433 nan 8.370 nan 0.000 0.505 216 L N 0.064 121.270 121.223 -0.028 0.000 2.313 216 L HA -0.049 4.291 4.340 -0.000 0.000 0.214 216 L C 2.332 179.178 176.870 -0.040 0.000 1.119 216 L CA 0.149 54.977 54.840 -0.020 0.000 0.809 216 L CB -0.122 41.945 42.059 0.015 0.000 0.933 216 L HN -0.099 nan 8.230 nan 0.000 0.449 217 V N 0.571 120.430 119.914 -0.092 0.000 2.287 217 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 217 V C 2.681 178.717 176.094 -0.097 0.000 1.053 217 V CA 2.142 64.352 62.300 -0.150 0.000 1.027 217 V CB -1.365 30.222 31.823 -0.394 0.000 0.646 217 V HN 0.562 nan 8.190 nan 0.000 0.447 218 G N -0.100 108.654 108.800 -0.077 0.000 2.442 218 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.219 218 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.219 218 G C 1.555 176.441 174.900 -0.024 0.000 1.141 218 G CA 0.999 46.078 45.100 -0.036 0.000 0.763 218 G HN 0.479 nan 8.290 nan 0.000 0.554 219 L N 0.102 121.310 121.223 -0.026 0.000 2.093 219 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 219 L C 2.918 179.779 176.870 -0.016 0.000 1.085 219 L CA 0.438 55.267 54.840 -0.019 0.000 0.755 219 L CB -0.545 41.503 42.059 -0.019 0.000 0.904 219 L HN 0.095 nan 8.230 nan 0.000 0.435 220 V N -0.119 119.787 119.914 -0.014 0.000 2.379 220 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 220 V C 2.346 178.433 176.094 -0.012 0.000 1.044 220 V CA 1.505 63.799 62.300 -0.010 0.000 1.036 220 V CB -0.363 31.462 31.823 0.003 0.000 0.664 220 V HN 0.434 nan 8.190 nan 0.000 0.453 221 E N 0.737 120.931 120.200 -0.010 0.000 2.110 221 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 221 E C 2.286 178.885 176.600 -0.001 0.000 0.988 221 E CA 1.640 58.041 56.400 0.002 0.000 0.804 221 E CB -0.222 29.486 29.700 0.013 0.000 0.745 221 E HN 0.726 nan 8.360 nan 0.000 0.458 222 S N -0.802 114.894 115.700 -0.006 0.000 2.489 222 S HA 0.060 4.529 4.470 -0.000 0.000 0.228 222 S C 1.715 176.306 174.600 -0.014 0.000 0.995 222 S CA 0.684 58.879 58.200 -0.008 0.000 0.934 222 S CB 0.322 63.517 63.200 -0.009 0.000 0.771 222 S HN 0.398 nan 8.310 nan 0.000 0.522 223 G N 0.929 109.717 108.800 -0.020 0.000 2.175 223 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.244 223 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.244 223 G C 1.046 175.926 174.900 -0.033 0.000 0.982 223 G CA 0.830 45.912 45.100 -0.030 0.000 0.641 223 G HN 1.304 nan 8.290 nan 0.000 0.527 224 S N -1.300 114.384 115.700 -0.025 0.000 2.461 224 S HA 0.456 4.926 4.470 -0.000 0.000 0.228 224 S C 0.795 175.383 174.600 -0.020 0.000 1.005 224 S CA 1.186 59.372 58.200 -0.023 0.000 0.942 224 S CB 0.380 63.568 63.200 -0.020 0.000 0.776 224 S HN 1.208 nan 8.310 nan 0.000 0.514 225 L N 1.713 122.924 121.223 -0.019 0.000 2.356 225 L HA 0.540 4.880 4.340 -0.000 0.000 0.277 225 L C -0.028 176.826 176.870 -0.026 0.000 0.996 225 L CA -0.299 54.541 54.840 -0.001 0.000 0.822 225 L CB 1.692 43.758 42.059 0.011 0.000 1.256 225 L HN -0.146 nan 8.230 nan 0.000 0.413 226 D N 3.340 123.725 120.400 -0.024 0.000 2.091 226 D HA -0.044 4.595 4.640 -0.000 0.000 0.199 226 D C -0.466 175.557 176.300 -0.461 0.000 0.980 226 D CA 1.893 55.755 54.000 -0.229 0.000 0.831 226 D CB 0.092 40.821 40.800 -0.119 0.000 0.987 226 D HN 0.429 nan 8.370 nan 0.000 0.460 227 Y N -0.768 119.633 120.300 0.169 0.000 2.553 227 Y HA 0.467 5.015 4.550 -0.002 0.000 0.347 227 Y C 0.005 176.018 175.900 0.189 0.000 1.019 227 Y CA -1.244 56.956 58.100 0.167 0.000 1.032 227 Y CB 2.041 40.547 38.460 0.077 0.000 1.284 227 Y HN -0.209 nan 8.280 nan 0.000 0.466 228 I N -1.379 119.357 120.570 0.277 0.000 2.865 228 I HA 0.606 4.776 4.170 -0.000 0.000 0.302 228 I C -1.778 174.399 176.117 0.100 0.000 1.140 228 I CA -1.047 60.399 61.300 0.243 0.000 1.021 228 I CB 2.430 40.533 38.000 0.172 0.000 1.233 228 I HN 0.332 nan 8.210 nan 0.000 0.427 229 F N 5.070 125.121 119.950 0.168 0.000 2.411 229 F HA 0.742 5.270 4.527 0.001 0.000 0.350 229 F C 0.124 175.896 175.800 -0.047 0.000 1.114 229 F CA -0.224 57.796 58.000 0.034 0.000 1.135 229 F CB 1.402 40.410 39.000 0.015 0.000 1.120 229 F HN 0.421 nan 8.300 nan 0.000 0.495 230 I N 1.864 122.440 120.570 0.011 0.000 3.099 230 I HA 0.294 4.464 4.170 -0.000 0.000 0.308 230 I C -1.395 174.617 176.117 -0.175 0.000 1.405 230 I CA -0.913 60.307 61.300 -0.132 0.000 0.953 230 I CB 1.667 39.648 38.000 -0.032 0.000 1.324 230 I HN 0.329 nan 8.210 nan 0.000 0.495 231 Y N 3.077 123.388 120.300 0.017 0.000 2.480 231 Y HA 0.097 4.647 4.550 0.001 0.000 0.338 231 Y C 1.409 177.254 175.900 -0.091 0.000 1.220 231 Y CA 0.228 58.324 58.100 -0.007 0.000 1.430 231 Y CB 0.564 39.059 38.460 0.059 0.000 1.311 231 Y HN 0.487 nan 8.280 nan 0.000 0.575 232 K N 0.926 121.343 120.400 0.027 0.000 2.103 232 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 232 K C 2.079 178.570 176.600 -0.183 0.000 1.048 232 K CA 1.835 57.985 56.287 -0.229 0.000 0.930 232 K CB -0.156 32.219 32.500 -0.208 0.000 0.716 232 K HN 0.829 nan 8.250 nan 0.000 0.444 233 S N -0.157 115.535 115.700 -0.013 0.000 2.382 233 S HA -0.109 4.360 4.470 -0.000 0.000 0.228 233 S C 2.005 176.631 174.600 0.044 0.000 1.027 233 S CA 1.350 59.562 58.200 0.021 0.000 0.991 233 S CB -0.504 62.714 63.200 0.030 0.000 0.823 233 S HN 0.130 nan 8.310 nan 0.000 0.469 234 V N 2.395 122.373 119.914 0.108 0.000 2.453 234 V HA -0.016 4.104 4.120 -0.000 0.000 0.247 234 V C 3.135 179.313 176.094 0.141 0.000 1.048 234 V CA 1.462 63.868 62.300 0.177 0.000 1.049 234 V CB -1.434 30.532 31.823 0.238 0.000 0.672 234 V HN 0.665 nan 8.190 nan 0.000 0.457 235 A N -0.102 122.711 122.820 -0.012 0.000 1.902 235 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 235 A C 2.293 179.806 177.584 -0.118 0.000 1.181 235 A CA 1.838 53.831 52.037 -0.074 0.000 0.623 235 A CB -0.367 18.497 19.000 -0.226 0.000 0.818 235 A HN 0.538 nan 8.150 nan 0.000 0.443 236 K N -0.662 119.586 120.400 -0.254 0.000 2.103 236 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 236 K C 2.258 178.625 176.600 -0.388 0.000 1.052 236 K CA 1.396 57.432 56.287 -0.418 0.000 0.945 236 K CB -0.164 31.885 32.500 -0.753 0.000 0.722 236 K HN 0.581 nan 8.250 nan 0.000 0.443 237 Q N -0.196 119.527 119.800 -0.128 0.000 2.170 237 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 237 Q C 0.974 176.796 176.000 -0.297 0.000 0.976 237 Q CA 1.386 57.113 55.803 -0.126 0.000 0.858 237 Q CB -0.007 28.674 28.738 -0.097 0.000 0.907 237 Q HN 0.466 nan 8.270 nan 0.000 0.433 238 H N -1.527 117.493 119.070 -0.083 0.000 2.517 238 H HA 0.119 4.676 4.556 0.001 0.000 0.282 238 H C -0.687 174.682 175.328 0.069 0.000 1.023 238 H CA 0.002 56.061 56.048 0.019 0.000 1.169 238 H CB 0.161 29.940 29.762 0.028 0.000 1.454 238 H HN 0.282 nan 8.280 nan 0.000 0.556 239 H N -0.731 118.379 119.070 0.066 0.000 2.713 239 H HA -0.164 4.392 4.556 -0.001 0.000 0.311 239 H C -0.466 174.874 175.328 0.020 0.000 1.175 239 H CA 0.293 56.358 56.048 0.028 0.000 1.143 239 H CB -1.846 27.928 29.762 0.021 0.000 1.434 239 H HN 0.360 nan 8.280 nan 0.000 0.418 240 L N -0.196 121.070 121.223 0.072 0.000 2.421 240 L HA 0.352 4.692 4.340 -0.000 0.000 0.263 240 L C 0.899 177.734 176.870 -0.059 0.000 1.122 240 L CA -0.544 54.300 54.840 0.006 0.000 0.804 240 L CB 1.237 43.295 42.059 -0.001 0.000 1.150 240 L HN 0.136 nan 8.230 nan 0.000 0.457 241 S N 0.134 115.664 115.700 -0.284 0.000 2.603 241 S HA 0.523 4.993 4.470 -0.000 0.000 0.268 241 S C -0.886 173.273 174.600 -0.734 0.000 1.317 241 S CA -0.295 57.554 58.200 -0.586 0.000 1.012 241 S CB 0.864 63.516 63.200 -0.913 0.000 0.926 241 S HN 0.494 nan 8.310 nan 0.000 0.539 242 Y N -1.050 118.843 120.300 -0.678 0.000 2.677 242 Y HA 0.702 5.251 4.550 -0.001 0.000 0.334 242 Y C -1.476 174.420 175.900 -0.007 0.000 1.196 242 Y CA -1.667 56.240 58.100 -0.320 0.000 1.059 242 Y CB 0.431 38.793 38.460 -0.163 0.000 1.315 242 Y HN 0.611 nan 8.280 nan 0.000 0.455 243 I N 0.153 120.910 120.570 0.312 0.000 2.689 243 I HA 0.848 5.018 4.170 -0.000 0.000 0.299 243 I C -0.176 176.071 176.117 0.218 0.000 1.059 243 I CA -0.979 60.438 61.300 0.193 0.000 1.055 243 I CB 2.440 40.567 38.000 0.212 0.000 1.243 243 I HN 0.832 nan 8.210 nan 0.000 0.425 244 T N 3.139 117.794 114.554 0.168 0.000 2.899 244 T HA 0.687 5.037 4.350 -0.000 0.000 0.284 244 T C -0.134 174.589 174.700 0.039 0.000 1.004 244 T CA -0.701 61.476 62.100 0.128 0.000 1.043 244 T CB 1.250 70.201 68.868 0.139 0.000 1.013 244 T HN 0.569 nan 8.240 nan 0.000 0.518 245 L N 1.356 122.570 121.223 -0.016 0.000 2.332 245 L HA 0.530 4.870 4.340 -0.000 0.000 0.269 245 L C -2.241 174.644 176.870 0.025 0.000 1.016 245 L CA -2.958 51.857 54.840 -0.041 0.000 0.809 245 L CB 1.318 43.275 42.059 -0.170 0.000 1.280 245 L HN 0.452 nan 8.230 nan 0.000 0.447 246 P HA -0.020 nan 4.420 nan 0.000 0.267 246 P C -0.309 176.942 177.300 -0.082 0.000 1.200 246 P CA -0.023 63.053 63.100 -0.040 0.000 0.772 246 P CB 0.479 32.030 31.700 -0.249 0.000 0.855 247 D N 1.295 121.672 120.400 -0.039 0.000 2.218 247 D HA -0.129 4.510 4.640 -0.000 0.000 0.204 247 D C 0.743 177.069 176.300 0.043 0.000 0.976 247 D CA 1.361 55.371 54.000 0.017 0.000 0.853 247 D CB -0.313 40.502 40.800 0.026 0.000 0.939 247 D HN 0.456 nan 8.370 nan 0.000 0.481 248 D N -0.038 120.284 120.400 -0.129 0.000 2.310 248 D HA -0.051 4.589 4.640 -0.000 0.000 0.212 248 D C 1.960 178.393 176.300 0.222 0.000 0.965 248 D CA 0.500 54.447 54.000 -0.089 0.000 0.879 248 D CB 0.053 40.576 40.800 -0.461 0.000 0.921 248 D HN 0.469 nan 8.370 nan 0.000 0.510 249 I N -2.794 117.794 120.570 0.031 0.000 4.526 249 I HA 0.199 4.368 4.170 -0.000 0.000 0.330 249 I C 0.787 176.870 176.117 -0.056 0.000 1.323 249 I CA -0.233 61.100 61.300 0.056 0.000 1.218 249 I CB 0.237 38.236 38.000 -0.000 0.000 1.233 249 I HN -0.218 nan 8.210 nan 0.000 0.430 250 N N 2.609 121.286 118.700 -0.039 0.000 2.461 250 N HA 0.021 4.761 4.740 -0.000 0.000 0.188 250 N C 1.031 176.438 175.510 -0.171 0.000 1.134 250 N CA 0.289 53.286 53.050 -0.089 0.000 0.878 250 N CB -0.259 38.206 38.487 -0.037 0.000 0.972 250 N HN 0.564 nan 8.380 nan 0.000 0.456 251 L N -2.366 118.621 121.223 -0.394 0.000 4.496 251 L HA -0.193 4.147 4.340 -0.000 0.000 0.419 251 L C 1.089 177.834 176.870 -0.209 0.000 1.139 251 L CA 0.695 55.156 54.840 -0.632 0.000 0.975 251 L CB -1.809 39.965 42.059 -0.475 0.000 2.099 251 L HN 0.494 nan 8.230 nan 0.000 0.818 252 G N -1.601 107.171 108.800 -0.047 0.000 3.159 252 G HA2 0.053 4.013 3.960 -0.000 0.000 0.232 252 G HA3 0.053 4.013 3.960 -0.000 0.000 0.232 252 G C 0.164 175.006 174.900 -0.096 0.000 1.116 252 G CA 0.278 45.333 45.100 -0.075 0.000 0.767 252 G HN 0.298 nan 8.290 nan 0.000 0.547 253 D N 0.148 120.578 120.400 0.050 0.000 2.412 253 D HA 0.265 4.905 4.640 -0.000 0.000 0.224 253 D C 0.583 176.845 176.300 -0.062 0.000 1.093 253 D CA -0.916 53.100 54.000 0.026 0.000 0.850 253 D CB 0.716 41.549 40.800 0.056 0.000 1.046 253 D HN 0.032 nan 8.370 nan 0.000 0.507 254 F N 2.544 122.557 119.950 0.105 0.000 2.333 254 F HA -0.097 4.430 4.527 0.001 0.000 0.300 254 F C 2.138 177.944 175.800 0.009 0.000 1.083 254 F CA 0.507 58.556 58.000 0.081 0.000 1.395 254 F CB -0.250 38.793 39.000 0.072 0.000 1.056 254 F HN 0.344 nan 8.300 nan 0.000 0.529 255 N N 0.162 118.929 118.700 0.110 0.000 2.515 255 N HA -0.083 4.657 4.740 -0.000 0.000 0.185 255 N C 0.998 176.452 175.510 -0.093 0.000 1.109 255 N CA 0.653 53.720 53.050 0.027 0.000 0.903 255 N CB -0.008 38.496 38.487 0.027 0.000 0.969 255 N HN -0.131 nan 8.380 nan 0.000 0.450 256 K N -0.217 120.024 120.400 -0.265 0.000 2.437 256 K HA 0.303 4.623 4.320 -0.000 0.000 0.205 256 K C 1.093 177.309 176.600 -0.640 0.000 1.026 256 K CA -0.014 55.962 56.287 -0.519 0.000 1.153 256 K CB 0.239 32.220 32.500 -0.864 0.000 0.863 256 K HN 0.154 nan 8.250 nan 0.000 0.502 257 A N 1.622 124.280 122.820 -0.271 0.000 1.917 257 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 257 A C 1.620 179.199 177.584 -0.009 0.000 1.182 257 A CA 1.803 53.808 52.037 -0.053 0.000 0.633 257 A CB -0.179 18.867 19.000 0.078 0.000 0.819 257 A HN 0.212 nan 8.150 nan 0.000 0.448 258 D N -1.351 119.044 120.400 -0.009 0.000 2.144 258 D HA -0.125 4.514 4.640 -0.000 0.000 0.199 258 D C 1.621 177.960 176.300 0.066 0.000 0.984 258 D CA 1.261 55.280 54.000 0.031 0.000 0.834 258 D CB -0.356 40.466 40.800 0.037 0.000 0.955 258 D HN 0.492 nan 8.370 nan 0.000 0.465 259 F N 0.941 120.828 119.950 -0.106 0.000 2.128 259 F HA -0.197 4.331 4.527 0.001 0.000 0.295 259 F C 2.053 177.879 175.800 0.042 0.000 1.100 259 F CA 1.025 58.990 58.000 -0.058 0.000 1.260 259 F CB -0.463 38.476 39.000 -0.101 0.000 1.009 259 F HN -0.139 nan 8.300 nan 0.000 0.476 260 Y N 0.665 120.930 120.300 -0.059 0.000 2.128 260 Y HA -0.078 4.472 4.550 0.001 0.000 0.284 260 Y C 2.818 178.594 175.900 -0.205 0.000 1.154 260 Y CA 0.856 58.850 58.100 -0.176 0.000 1.149 260 Y CB -1.721 36.700 38.460 -0.065 0.000 0.976 260 Y HN 0.120 nan 8.280 nan 0.000 0.505 261 G N -0.200 108.634 108.800 0.057 0.000 2.564 261 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.216 261 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.216 261 G C 1.755 176.604 174.900 -0.085 0.000 1.124 261 G CA 0.341 45.432 45.100 -0.016 0.000 0.764 261 G HN 0.162 nan 8.290 nan 0.000 0.550 262 R N -0.449 119.967 120.500 -0.139 0.000 2.236 262 R HA 0.111 4.451 4.340 -0.000 0.000 0.208 262 R C 0.434 176.615 176.300 -0.199 0.000 1.036 262 R CA 0.077 56.081 56.100 -0.160 0.000 1.001 262 R CB -0.310 29.875 30.300 -0.192 0.000 0.896 262 R HN 0.290 nan 8.270 nan 0.000 0.464 263 V N 1.353 121.130 119.914 -0.228 0.000 2.547 263 V HA 0.361 4.481 4.120 -0.000 0.000 0.299 263 V C 0.238 176.192 176.094 -0.233 0.000 1.040 263 V CA -0.527 61.621 62.300 -0.253 0.000 0.913 263 V CB 1.868 33.521 31.823 -0.283 0.000 0.992 263 V HN 0.294 nan 8.190 nan 0.000 0.449 264 S N 4.435 119.971 115.700 -0.273 0.000 2.638 264 S HA 0.836 5.306 4.470 -0.000 0.000 0.274 264 S C -1.088 173.299 174.600 -0.355 0.000 1.157 264 S CA -0.739 57.290 58.200 -0.284 0.000 0.826 264 S CB 2.161 65.207 63.200 -0.257 0.000 1.139 264 S HN 0.725 nan 8.310 nan 0.000 0.474 265 I N 0.785 121.135 120.570 -0.366 0.000 2.619 265 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 265 I C -1.387 174.513 176.117 -0.363 0.000 1.100 265 I CA -0.243 60.824 61.300 -0.389 0.000 1.043 265 I CB 2.316 40.120 38.000 -0.327 0.000 1.239 265 I HN 0.817 nan 8.210 nan 0.000 0.420 266 T N 7.688 122.039 114.554 -0.338 0.000 2.758 266 T HA 0.490 4.840 4.350 -0.000 0.000 0.285 266 T C -0.248 174.378 174.700 -0.123 0.000 0.981 266 T CA -0.401 61.579 62.100 -0.200 0.000 0.965 266 T CB 0.712 69.521 68.868 -0.098 0.000 0.927 266 T HN 0.303 nan 8.240 nan 0.000 0.448 267 L N 2.601 123.755 121.223 -0.115 0.000 2.305 267 L HA 0.400 4.740 4.340 -0.000 0.000 0.281 267 L C 1.778 178.640 176.870 -0.013 0.000 1.085 267 L CA -0.579 54.226 54.840 -0.059 0.000 0.813 267 L CB 0.819 42.837 42.059 -0.067 0.000 1.157 267 L HN 0.839 nan 8.230 nan 0.000 0.436 268 G N 0.946 109.756 108.800 0.016 0.000 2.422 268 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 268 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 268 G C 1.616 176.525 174.900 0.014 0.000 1.140 268 G CA 0.898 46.015 45.100 0.027 0.000 0.775 268 G HN 0.729 nan 8.290 nan 0.000 0.545 269 S N 0.581 116.287 115.700 0.010 0.000 2.382 269 S HA -0.153 4.316 4.470 -0.000 0.000 0.228 269 S C 2.208 176.803 174.600 -0.007 0.000 1.027 269 S CA 2.223 60.424 58.200 0.003 0.000 0.991 269 S CB -0.648 62.556 63.200 0.006 0.000 0.823 269 S HN 0.548 nan 8.310 nan 0.000 0.469 270 T N -4.112 110.433 114.554 -0.016 0.000 2.969 270 T HA 0.539 4.889 4.350 -0.000 0.000 0.250 270 T C 1.682 176.367 174.700 -0.025 0.000 1.021 270 T CA 0.766 62.850 62.100 -0.025 0.000 1.003 270 T CB -0.041 68.802 68.868 -0.041 0.000 1.040 270 T HN 1.242 nan 8.240 nan 0.000 0.492 271 G N 1.777 110.564 108.800 -0.022 0.000 2.184 271 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.264 271 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.264 271 G C -0.007 174.874 174.900 -0.032 0.000 0.975 271 G CA 0.444 45.536 45.100 -0.015 0.000 0.642 271 G HN 0.696 nan 8.290 nan 0.000 0.536 272 K N 0.186 120.551 120.400 -0.058 0.000 2.139 272 K HA 0.622 4.942 4.320 -0.000 0.000 0.243 272 K C -0.259 176.264 176.600 -0.127 0.000 0.983 272 K CA -0.446 55.791 56.287 -0.083 0.000 0.890 272 K CB 1.278 33.725 32.500 -0.088 0.000 1.090 272 K HN 0.069 nan 8.250 nan 0.000 0.445 273 T N 1.572 116.043 114.554 -0.139 0.000 2.867 273 T HA 0.498 4.848 4.350 -0.000 0.000 0.282 273 T C -0.097 174.465 174.700 -0.230 0.000 1.000 273 T CA -0.529 61.457 62.100 -0.191 0.000 1.042 273 T CB 0.530 69.302 68.868 -0.160 0.000 0.973 273 T HN 0.316 nan 8.240 nan 0.000 0.465 274 I N 2.601 122.984 120.570 -0.312 0.000 2.466 274 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 274 I C 0.089 176.025 176.117 -0.300 0.000 1.026 274 I CA -0.940 60.156 61.300 -0.341 0.000 1.078 274 I CB 1.972 39.648 38.000 -0.539 0.000 1.249 274 I HN 0.333 nan 8.210 nan 0.000 0.429 275 K N 3.981 124.253 120.400 -0.214 0.000 2.185 275 K HA 0.633 4.953 4.320 -0.000 0.000 0.271 275 K C -0.007 176.506 176.600 -0.144 0.000 1.013 275 K CA -0.565 55.621 56.287 -0.168 0.000 0.943 275 K CB 1.265 33.701 32.500 -0.107 0.000 0.998 275 K HN 0.683 nan 8.250 nan 0.000 0.468 276 A N 2.955 125.694 122.820 -0.134 0.000 2.462 276 A HA 0.216 4.535 4.320 -0.000 0.000 0.243 276 A C -0.226 177.337 177.584 -0.035 0.000 1.076 276 A CA 0.147 52.113 52.037 -0.119 0.000 0.773 276 A CB 0.014 18.915 19.000 -0.166 0.000 1.010 276 A HN 0.843 nan 8.150 nan 0.000 0.493 277 K N 0.958 121.334 120.400 -0.039 0.000 2.615 277 K HA 0.575 4.895 4.320 -0.000 0.000 0.291 277 K C -3.401 173.225 176.600 0.044 0.000 1.017 277 K CA -1.952 54.401 56.287 0.110 0.000 0.882 277 K CB 0.605 33.169 32.500 0.107 0.000 1.522 277 K HN 0.242 nan 8.250 nan 0.000 0.412 278 P HA 0.037 nan 4.420 nan 0.000 0.264 278 P C -0.565 176.709 177.300 -0.044 0.000 1.183 278 P CA 0.142 63.187 63.100 -0.092 0.000 0.763 278 P CB 0.250 31.726 31.700 -0.374 0.000 0.807 279 I N 3.363 123.885 120.570 -0.079 0.000 2.587 279 I HA 0.058 4.228 4.170 -0.000 0.000 0.284 279 I C 0.000 176.222 176.117 0.175 0.000 1.134 279 I CA 0.463 61.796 61.300 0.055 0.000 1.410 279 I CB 0.186 38.239 38.000 0.088 0.000 1.392 279 I HN 0.016 nan 8.210 nan 0.000 0.545 280 V N 7.266 127.327 119.914 0.244 0.000 2.612 280 V HA 0.283 4.403 4.120 -0.000 0.000 0.301 280 V C -0.631 175.614 176.094 0.251 0.000 1.059 280 V CA -0.830 61.651 62.300 0.301 0.000 0.886 280 V CB 1.534 33.554 31.823 0.328 0.000 1.007 280 V HN 0.324 nan 8.190 nan 0.000 0.426 281 Y N 2.187 122.380 120.300 -0.177 0.000 2.304 281 Y HA 0.683 5.233 4.550 0.001 0.000 0.327 281 Y C 0.973 176.784 175.900 -0.149 0.000 1.209 281 Y CA 0.049 57.982 58.100 -0.278 0.000 1.299 281 Y CB 1.462 39.497 38.460 -0.709 0.000 1.249 281 Y HN 0.744 nan 8.280 nan 0.000 0.519 282 G N 2.059 111.014 108.800 0.259 0.000 2.574 282 G HA2 0.695 4.655 3.960 -0.000 0.000 0.299 282 G HA3 0.695 4.655 3.960 -0.000 0.000 0.299 282 G C -1.895 173.302 174.900 0.495 0.000 1.298 282 G CA -0.727 44.625 45.100 0.420 0.000 0.952 282 G HN 0.644 nan 8.290 nan 0.000 0.477 283 I N -0.229 120.580 120.570 0.398 0.000 2.913 283 I HA 0.787 4.957 4.170 -0.000 0.000 0.302 283 I C -0.904 175.248 176.117 0.058 0.000 1.246 283 I CA -0.481 60.944 61.300 0.208 0.000 1.010 283 I CB 2.623 40.645 38.000 0.037 0.000 1.259 283 I HN 0.730 nan 8.210 nan 0.000 0.434 284 T N 4.439 118.969 114.554 -0.040 0.000 2.821 284 T HA 0.593 4.942 4.350 -0.000 0.000 0.306 284 T C -1.881 172.742 174.700 -0.129 0.000 1.313 284 T CA -0.360 61.550 62.100 -0.317 0.000 1.012 284 T CB 1.646 70.272 68.868 -0.403 0.000 1.298 284 T HN 0.301 nan 8.240 nan 0.000 0.502 285 V N 4.089 123.934 119.914 -0.115 0.000 2.459 285 V HA 0.516 4.636 4.120 -0.000 0.000 0.295 285 V C 0.246 176.388 176.094 0.081 0.000 1.029 285 V CA -0.865 61.498 62.300 0.106 0.000 0.874 285 V CB 1.478 33.479 31.823 0.296 0.000 0.985 285 V HN 0.771 nan 8.190 nan 0.000 0.438 286 L N 4.113 125.372 121.223 0.060 0.000 2.452 286 L HA 0.286 4.625 4.340 -0.000 0.000 0.267 286 L C 1.648 178.579 176.870 0.101 0.000 1.188 286 L CA -0.218 54.669 54.840 0.077 0.000 0.821 286 L CB 0.283 42.380 42.059 0.063 0.000 1.102 286 L HN 0.677 nan 8.230 nan 0.000 0.470 287 K N 1.089 121.547 120.400 0.097 0.000 2.057 287 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 287 K C 0.727 177.358 176.600 0.052 0.000 1.049 287 K CA 1.293 57.625 56.287 0.075 0.000 0.931 287 K CB -0.028 32.492 32.500 0.034 0.000 0.714 287 K HN 0.540 nan 8.250 nan 0.000 0.440 288 N N 0.626 119.353 118.700 0.046 0.000 2.320 288 N HA 0.106 4.845 4.740 -0.000 0.000 0.237 288 N C -0.681 174.848 175.510 0.032 0.000 1.129 288 N CA -0.012 53.059 53.050 0.034 0.000 0.854 288 N CB 0.657 39.163 38.487 0.031 0.000 1.083 288 N HN 0.094 nan 8.380 nan 0.000 0.504 289 A N 2.205 125.045 122.820 0.034 0.000 2.567 289 A HA 0.103 4.423 4.320 -0.000 0.000 0.240 289 A C -0.692 176.897 177.584 0.009 0.000 1.053 289 A CA -0.596 51.449 52.037 0.013 0.000 0.755 289 A CB 0.407 19.423 19.000 0.027 0.000 0.978 289 A HN 0.084 nan 8.150 nan 0.000 0.507 290 P HA -0.086 nan 4.420 nan 0.000 0.219 290 P C 0.085 177.383 177.300 -0.004 0.000 1.150 290 P CA 1.249 64.346 63.100 -0.005 0.000 0.814 290 P CB 0.002 31.694 31.700 -0.014 0.000 0.787 291 N N -0.536 118.160 118.700 -0.007 0.000 2.757 291 N HA 0.210 4.949 4.740 -0.000 0.000 0.296 291 N C 1.049 176.572 175.510 0.021 0.000 1.874 291 N CA -0.347 52.704 53.050 0.001 0.000 0.885 291 N CB 0.429 38.905 38.487 -0.018 0.000 1.242 291 N HN -0.142 nan 8.380 nan 0.000 0.488 292 R N 0.678 121.197 120.500 0.032 0.000 2.091 292 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 292 R C 1.113 177.454 176.300 0.067 0.000 1.136 292 R CA 1.697 57.829 56.100 0.054 0.000 0.959 292 R CB 0.195 30.529 30.300 0.056 0.000 0.856 292 R HN 0.444 nan 8.270 nan 0.000 0.437 293 E N -0.008 120.227 120.200 0.059 0.000 2.106 293 E HA -0.206 4.143 4.350 -0.000 0.000 0.192 293 E C 1.878 178.540 176.600 0.103 0.000 0.984 293 E CA 1.050 57.492 56.400 0.070 0.000 0.806 293 E CB -0.086 29.648 29.700 0.056 0.000 0.750 293 E HN 0.204 nan 8.360 nan 0.000 0.458 294 L N 0.823 122.106 121.223 0.100 0.000 2.109 294 L HA -0.027 4.312 4.340 -0.000 0.000 0.207 294 L C 2.163 179.128 176.870 0.159 0.000 1.086 294 L CA 1.677 56.609 54.840 0.153 0.000 0.760 294 L CB -0.506 41.619 42.059 0.109 0.000 0.910 294 L HN 0.016 nan 8.230 nan 0.000 0.437 295 A N -0.341 122.538 122.820 0.099 0.000 1.933 295 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 295 A C 2.262 179.944 177.584 0.162 0.000 1.175 295 A CA 1.986 54.086 52.037 0.104 0.000 0.628 295 A CB -0.800 18.244 19.000 0.074 0.000 0.814 295 A HN 0.496 nan 8.150 nan 0.000 0.444 296 I N -0.666 119.989 120.570 0.141 0.000 2.394 296 I HA -0.160 4.010 4.170 -0.000 0.000 0.251 296 I C 2.382 178.577 176.117 0.129 0.000 1.136 296 I CA 0.910 62.285 61.300 0.125 0.000 1.425 296 I CB -0.277 37.772 38.000 0.083 0.000 1.079 296 I HN 0.282 nan 8.210 nan 0.000 0.425 297 E N 0.578 120.891 120.200 0.188 0.000 2.106 297 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 297 E C 1.995 178.741 176.600 0.242 0.000 0.984 297 E CA 1.260 57.829 56.400 0.281 0.000 0.806 297 E CB -0.308 29.651 29.700 0.432 0.000 0.750 297 E HN 0.435 nan 8.360 nan 0.000 0.458 298 F N 1.181 121.054 119.950 -0.129 0.000 2.186 298 F HA -0.178 4.348 4.527 -0.001 0.000 0.299 298 F C 2.151 177.838 175.800 -0.189 0.000 1.090 298 F CA 0.825 58.465 58.000 -0.600 0.000 1.307 298 F CB -0.190 38.388 39.000 -0.704 0.000 1.019 298 F HN 0.025 nan 8.300 nan 0.000 0.489 299 L N 0.918 122.092 121.223 -0.081 0.000 2.056 299 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 299 L C 2.578 179.344 176.870 -0.173 0.000 1.078 299 L CA 1.866 56.620 54.840 -0.144 0.000 0.749 299 L CB -0.933 41.148 42.059 0.036 0.000 0.901 299 L HN 0.189 nan 8.230 nan 0.000 0.433 300 R N -1.532 118.929 120.500 -0.065 0.000 2.081 300 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 300 R C 2.332 178.584 176.300 -0.079 0.000 1.131 300 R CA 1.885 57.958 56.100 -0.045 0.000 0.960 300 R CB -0.564 29.757 30.300 0.035 0.000 0.856 300 R HN 0.428 nan 8.270 nan 0.000 0.436 301 F N 0.935 120.738 119.950 -0.245 0.000 2.146 301 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 301 F C 1.947 177.552 175.800 -0.326 0.000 1.096 301 F CA 1.463 59.281 58.000 -0.302 0.000 1.275 301 F CB -0.243 38.602 39.000 -0.258 0.000 1.008 301 F HN 0.059 nan 8.300 nan 0.000 0.480 302 L N -0.008 121.008 121.223 -0.346 0.000 2.017 302 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 302 L C 1.914 178.677 176.870 -0.180 0.000 1.073 302 L CA 1.546 56.167 54.840 -0.365 0.000 0.745 302 L CB -0.398 41.296 42.059 -0.609 0.000 0.894 302 L HN 0.207 nan 8.230 nan 0.000 0.432 303 L N -0.311 120.779 121.223 -0.220 0.000 2.552 303 L HA 0.114 4.454 4.340 -0.000 0.000 0.227 303 L C 1.526 178.387 176.870 -0.015 0.000 1.146 303 L CA 0.056 54.825 54.840 -0.118 0.000 0.858 303 L CB -0.869 41.057 42.059 -0.222 0.000 0.969 303 L HN 0.297 nan 8.230 nan 0.000 0.451 304 G N -0.693 108.023 108.800 -0.140 0.000 2.516 304 G HA2 0.001 3.961 3.960 -0.000 0.000 0.276 304 G HA3 0.001 3.961 3.960 -0.000 0.000 0.276 304 G C 0.701 175.481 174.900 -0.200 0.000 1.390 304 G CA -0.374 44.619 45.100 -0.177 0.000 1.050 304 G HN 0.036 nan 8.290 nan 0.000 0.519 305 N N -0.176 118.396 118.700 -0.213 0.000 2.166 305 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 305 N C 1.972 177.322 175.510 -0.267 0.000 1.019 305 N CA 1.260 54.191 53.050 -0.198 0.000 0.856 305 N CB -0.060 38.342 38.487 -0.143 0.000 0.993 305 N HN 0.659 nan 8.380 nan 0.000 0.426 306 E N 0.242 120.203 120.200 -0.399 0.000 2.072 306 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 306 E C 2.095 178.481 176.600 -0.357 0.000 0.985 306 E CA 0.956 57.111 56.400 -0.409 0.000 0.801 306 E CB -0.215 29.111 29.700 -0.623 0.000 0.750 306 E HN 0.388 nan 8.360 nan 0.000 0.452 307 G N 1.430 109.971 108.800 -0.433 0.000 2.402 307 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 307 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 307 G C 1.545 176.232 174.900 -0.355 0.000 1.162 307 G CA 0.668 45.642 45.100 -0.209 0.000 0.777 307 G HN 0.106 nan 8.290 nan 0.000 0.539 308 R N 0.685 120.850 120.500 -0.559 0.000 2.081 308 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 308 R C 2.433 178.425 176.300 -0.513 0.000 1.131 308 R CA 1.831 57.367 56.100 -0.940 0.000 0.960 308 R CB -0.312 29.700 30.300 -0.480 0.000 0.856 308 R HN 0.368 nan 8.270 nan 0.000 0.436 309 K N 0.490 120.707 120.400 -0.305 0.000 2.057 309 K HA -0.122 4.197 4.320 -0.000 0.000 0.207 309 K C 2.070 178.563 176.600 -0.178 0.000 1.049 309 K CA 1.643 57.808 56.287 -0.204 0.000 0.931 309 K CB -0.108 32.299 32.500 -0.154 0.000 0.714 309 K HN 0.237 nan 8.250 nan 0.000 0.440 310 I N 0.300 120.782 120.570 -0.147 0.000 2.226 310 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 310 I C 1.911 177.927 176.117 -0.169 0.000 1.100 310 I CA 1.136 62.361 61.300 -0.124 0.000 1.374 310 I CB -0.213 37.754 38.000 -0.055 0.000 1.057 310 I HN 0.110 nan 8.210 nan 0.000 0.413 311 F N 0.937 120.698 119.950 -0.315 0.000 2.186 311 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 311 F C 2.580 178.226 175.800 -0.257 0.000 1.090 311 F CA 1.473 59.316 58.000 -0.262 0.000 1.307 311 F CB -0.421 38.400 39.000 -0.298 0.000 1.019 311 F HN 0.082 nan 8.300 nan 0.000 0.489 312 E N 0.224 120.347 120.200 -0.130 0.000 2.077 312 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 312 E C 1.448 177.911 176.600 -0.229 0.000 0.989 312 E CA 1.564 57.880 56.400 -0.140 0.000 0.800 312 E CB -0.066 29.549 29.700 -0.142 0.000 0.746 312 E HN 0.246 nan 8.360 nan 0.000 0.452 313 D N 0.063 120.302 120.400 -0.267 0.000 2.310 313 D HA -0.077 4.562 4.640 -0.000 0.000 0.212 313 D C 0.504 176.438 176.300 -0.610 0.000 0.965 313 D CA 0.710 54.485 54.000 -0.374 0.000 0.879 313 D CB -0.215 40.432 40.800 -0.255 0.000 0.921 313 D HN 0.177 nan 8.370 nan 0.000 0.510 314 N N -0.593 117.809 118.700 -0.496 0.000 2.279 314 N HA 0.068 4.807 4.740 -0.000 0.000 0.226 314 N C -0.674 174.661 175.510 -0.293 0.000 1.126 314 N CA -0.178 52.592 53.050 -0.466 0.000 0.846 314 N CB -0.037 38.236 38.487 -0.356 0.000 1.050 314 N HN 0.065 nan 8.380 nan 0.000 0.502 315 Y N -0.627 119.620 120.300 -0.088 0.000 3.689 315 Y HA -0.306 4.244 4.550 -0.001 0.000 0.221 315 Y C 0.205 176.079 175.900 -0.044 0.000 1.247 315 Y CA 0.155 58.218 58.100 -0.061 0.000 1.671 315 Y CB -2.216 36.198 38.460 -0.076 0.000 1.521 315 Y HN 0.278 nan 8.280 nan 0.000 0.632 316 Q N 0.928 120.765 119.800 0.061 0.000 3.429 316 Q HA 0.251 4.591 4.340 -0.000 0.000 0.237 316 Q C -0.526 175.572 176.000 0.164 0.000 0.932 316 Q CA -0.253 55.604 55.803 0.091 0.000 0.731 316 Q CB 0.791 29.576 28.738 0.078 0.000 1.383 316 Q HN 0.475 nan 8.270 nan 0.000 0.446 317 E N 1.517 121.779 120.200 0.104 0.000 2.413 317 E HA 0.055 4.405 4.350 -0.000 0.000 0.263 317 E C -0.257 176.472 176.600 0.215 0.000 1.015 317 E CA 0.110 56.569 56.400 0.097 0.000 0.916 317 E CB 0.635 30.372 29.700 0.061 0.000 0.947 317 E HN 0.300 nan 8.360 nan 0.000 0.440 318 F N 1.670 121.614 119.950 -0.010 0.000 2.485 318 F HA 0.083 4.610 4.527 -0.001 0.000 0.327 318 F C 0.979 176.760 175.800 -0.032 0.000 1.203 318 F CA -0.610 57.368 58.000 -0.037 0.000 1.295 318 F CB 0.062 39.033 39.000 -0.048 0.000 1.191 318 F HN 0.261 nan 8.300 nan 0.000 0.588 319 L N 0.965 122.258 121.223 0.117 0.000 2.464 319 L HA 0.183 4.523 4.340 -0.000 0.000 0.264 319 L C 0.301 177.192 176.870 0.036 0.000 1.199 319 L CA -0.015 54.838 54.840 0.022 0.000 0.818 319 L CB 0.448 42.478 42.059 -0.048 0.000 1.102 319 L HN 0.429 nan 8.230 nan 0.000 0.473 320 S N 2.105 117.801 115.700 -0.007 0.000 2.542 320 S HA 0.435 4.905 4.470 -0.000 0.000 0.245 320 S C -2.008 172.567 174.600 -0.042 0.000 1.325 320 S CA -0.842 57.354 58.200 -0.008 0.000 1.176 320 S CB 0.787 63.987 63.200 -0.001 0.000 1.045 320 S HN 0.493 nan 8.310 nan 0.000 0.481 321 P HA 0.689 nan 4.420 nan 0.000 0.288 321 P C -3.247 174.017 177.300 -0.061 0.000 1.297 321 P CA -2.267 60.808 63.100 -0.042 0.000 0.864 321 P CB 0.223 31.892 31.700 -0.052 0.000 1.237 322 P HA 0.142 nan 4.420 nan 0.000 0.269 322 P C -0.670 176.579 177.300 -0.086 0.000 1.215 322 P CA 0.021 63.075 63.100 -0.076 0.000 0.780 322 P CB 0.402 32.035 31.700 -0.111 0.000 0.898 323 V N 1.796 121.665 119.914 -0.075 0.000 2.513 323 V HA 0.694 4.814 4.120 -0.000 0.000 0.299 323 V C 0.126 176.129 176.094 -0.153 0.000 1.035 323 V CA -0.597 61.610 62.300 -0.155 0.000 0.889 323 V CB 1.417 33.145 31.823 -0.157 0.000 0.988 323 V HN 0.647 nan 8.190 nan 0.000 0.440 324 A N 4.332 126.975 122.820 -0.295 0.000 2.350 324 A HA 0.962 5.281 4.320 -0.000 0.000 0.324 324 A C -1.303 175.975 177.584 -0.511 0.000 1.118 324 A CA -0.370 51.536 52.037 -0.219 0.000 0.783 324 A CB 1.044 19.990 19.000 -0.090 0.000 1.236 324 A HN 0.594 nan 8.150 nan 0.000 0.457 325 F N 0.722 120.453 119.950 -0.365 0.000 2.561 325 F HA 0.727 5.255 4.527 0.001 0.000 0.321 325 F C 0.981 176.636 175.800 -0.242 0.000 1.065 325 F CA 0.560 58.318 58.000 -0.403 0.000 0.934 325 F CB 2.142 40.692 39.000 -0.751 0.000 1.215 325 F HN 1.324 nan 8.300 nan 0.000 0.471 326 G N 1.882 110.738 108.800 0.094 0.000 2.527 326 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.227 326 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.227 326 G C -0.629 174.327 174.900 0.094 0.000 1.291 326 G CA -0.511 44.672 45.100 0.139 0.000 0.904 326 G HN 0.852 nan 8.290 nan 0.000 0.577 327 N N 0.745 119.526 118.700 0.134 0.000 2.895 327 N HA 0.386 5.126 4.740 -0.000 0.000 0.277 327 N C 0.437 175.890 175.510 -0.095 0.000 1.185 327 N CA 0.187 53.263 53.050 0.042 0.000 1.106 327 N CB 0.005 38.536 38.487 0.073 0.000 1.422 327 N HN 0.690 nan 8.380 nan 0.000 0.521 328 V N 3.911 123.725 119.914 -0.168 0.000 2.529 328 V HA 0.156 4.275 4.120 -0.000 0.000 0.292 328 V C -1.659 174.187 176.094 -0.413 0.000 1.028 328 V CA -1.205 60.865 62.300 -0.384 0.000 1.074 328 V CB 0.465 32.154 31.823 -0.223 0.000 0.958 328 V HN 0.530 nan 8.190 nan 0.000 0.481 329 P HA 0.088 nan 4.420 nan 0.000 0.264 329 P C -1.721 175.447 177.300 -0.220 0.000 1.193 329 P CA -0.977 61.901 63.100 -0.371 0.000 0.763 329 P CB 0.197 31.658 31.700 -0.398 0.000 0.810 330 P HA -0.178 nan 4.420 nan 0.000 0.219 330 P C 0.868 178.121 177.300 -0.078 0.000 1.146 330 P CA 1.407 64.449 63.100 -0.098 0.000 0.808 330 P CB 0.263 31.921 31.700 -0.069 0.000 0.779 331 E N 0.431 120.588 120.200 -0.071 0.000 2.160 331 E HA -0.140 4.209 4.350 -0.000 0.000 0.195 331 E C 1.900 178.473 176.600 -0.045 0.000 0.991 331 E CA 1.143 57.521 56.400 -0.038 0.000 0.810 331 E CB -0.774 28.919 29.700 -0.013 0.000 0.742 331 E HN 0.498 nan 8.360 nan 0.000 0.466 332 I N -2.868 117.654 120.570 -0.080 0.000 3.941 332 I HA 0.283 4.453 4.170 -0.000 0.000 0.335 332 I C 1.744 177.808 176.117 -0.088 0.000 1.402 332 I CA -0.251 61.002 61.300 -0.079 0.000 1.112 332 I CB 0.308 38.256 38.000 -0.086 0.000 1.043 332 I HN -0.147 nan 8.210 nan 0.000 0.395 333 R N 1.794 122.240 120.500 -0.090 0.000 2.193 333 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 333 R C 1.887 178.143 176.300 -0.074 0.000 1.110 333 R CA 1.232 57.278 56.100 -0.090 0.000 0.988 333 R CB -0.008 30.240 30.300 -0.086 0.000 0.871 333 R HN 0.446 nan 8.270 nan 0.000 0.458 334 R N -0.400 120.064 120.500 -0.060 0.000 2.297 334 R HA 0.081 4.421 4.340 -0.000 0.000 0.197 334 R C 1.356 177.624 176.300 -0.053 0.000 0.943 334 R CA 0.325 56.395 56.100 -0.051 0.000 1.038 334 R CB 0.331 30.608 30.300 -0.038 0.000 0.957 334 R HN 0.242 nan 8.270 nan 0.000 0.484 335 L N 0.308 121.494 121.223 -0.062 0.000 2.616 335 L HA 0.194 4.534 4.340 -0.000 0.000 0.229 335 L C 0.310 177.136 176.870 -0.072 0.000 1.110 335 L CA -0.149 54.654 54.840 -0.062 0.000 0.884 335 L CB 0.747 42.764 42.059 -0.069 0.000 1.115 335 L HN -0.072 nan 8.230 nan 0.000 0.481 336 V N -4.039 115.825 119.914 -0.083 0.000 3.130 336 V HA 0.489 4.609 4.120 -0.000 0.000 0.310 336 V C -0.873 175.155 176.094 -0.111 0.000 1.158 336 V CA -0.898 61.344 62.300 -0.097 0.000 1.029 336 V CB 2.396 34.158 31.823 -0.102 0.000 1.057 336 V HN 0.101 nan 8.190 nan 0.000 0.436 337 E N 1.477 121.596 120.200 -0.134 0.000 2.134 337 E HA 0.576 4.926 4.350 -0.000 0.000 0.278 337 E C -0.514 175.954 176.600 -0.221 0.000 0.959 337 E CA -0.807 55.501 56.400 -0.154 0.000 0.783 337 E CB 1.867 31.477 29.700 -0.149 0.000 1.095 337 E HN 1.081 nan 8.360 nan 0.000 0.399 338 V N 2.005 121.794 119.914 -0.209 0.000 2.546 338 V HA 0.530 4.650 4.120 -0.000 0.000 0.284 338 V C -0.321 175.583 176.094 -0.315 0.000 1.050 338 V CA -0.436 61.707 62.300 -0.261 0.000 0.981 338 V CB 1.062 32.776 31.823 -0.181 0.000 0.990 338 V HN 0.655 nan 8.190 nan 0.000 0.474 339 K N 0.000 120.108 120.400 -0.486 0.000 2.780 339 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 339 K CA 0.000 56.011 56.287 -0.460 0.000 0.838 339 K CB 0.000 32.019 32.500 -0.802 0.000 1.064 339 K HN 0.000 nan 8.250 nan 0.000 0.543