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 2pmb_1_C DATA FIRST_RESID 5 DATA SEQUENCE SLIIQVSPXX SXDLLSQLEV ERLKKXXXSD LYQLYRNCSL AVLNSGXXXX DATA SEQUENCE NSKELLDKYK NFDITVXRRE RGIKLELANP PEHAFVDGQI IKGIQEHLFS DATA SEQUENCE VLRDIVYVNX HLXXXXXXXX XNATHITNLV FGILRNAGAL IPGATPNLVV DATA SEQUENCE CWGGHSINEV EYQYTREVGH ELGLRELNIC TGCGPGAXEG PXKGAAVGHA DATA SEQUENCE KQRYSEYRYL GLTEPSIIAA EPPNPIVNEL VIXPDIEKRL EAFVRXAHGI DATA SEQUENCE IIFPGGPGTA EELLYILGIX XHPENADQPX PIVLTGPKQS EAYFRSLDKF DATA SEQUENCE ITDTLGEAAR KHYSIAIDNP AEAARIXSNA XPLVRQHRKD KEDAYSFNWS DATA SEQUENCE LKIEPEFQLP FEPNHESXAN LDLHLNQRPE VLAANLRRAF SGVVAGNVKA DATA SEQUENCE EGIREIERHG PFEXHGDPVL XKKXDQLLND FVAQNRXKLP GGSAYEPCYK DATA SEQUENCE IV 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.613 174.600 0.021 0.000 1.055 5 S CA 0.000 58.213 58.200 0.021 0.000 1.107 5 S CB 0.000 63.209 63.200 0.015 0.000 0.593 6 L N 2.988 124.229 121.223 0.030 0.000 2.280 6 L HA 0.725 5.064 4.340 -0.001 0.000 0.287 6 L C -1.380 175.518 176.870 0.047 0.000 1.023 6 L CA -0.035 54.819 54.840 0.025 0.000 0.819 6 L CB 0.435 42.496 42.059 0.003 0.000 1.212 6 L HN 0.651 nan 8.230 nan 0.000 0.420 7 I N 6.427 127.024 120.570 0.045 0.000 2.362 7 I HA 0.419 4.589 4.170 -0.001 0.000 0.289 7 I C -0.659 175.506 176.117 0.081 0.000 0.994 7 I CA -0.266 61.067 61.300 0.054 0.000 1.158 7 I CB 1.271 39.291 38.000 0.033 0.000 1.315 7 I HN 0.441 nan 8.210 nan 0.000 0.451 8 I N 6.028 126.664 120.570 0.110 0.000 2.433 8 I HA 0.362 4.532 4.170 -0.001 0.000 0.292 8 I C -0.198 175.973 176.117 0.091 0.000 1.001 8 I CA -0.745 60.635 61.300 0.132 0.000 1.119 8 I CB 1.506 39.640 38.000 0.223 0.000 1.289 8 I HN 0.496 nan 8.210 nan 0.000 0.438 9 Q N 4.342 124.189 119.800 0.079 0.000 2.257 9 Q HA 0.566 4.906 4.340 -0.001 0.000 0.255 9 Q C -0.894 175.150 176.000 0.073 0.000 0.920 9 Q CA -0.618 55.227 55.803 0.071 0.000 0.927 9 Q CB 2.924 31.701 28.738 0.065 0.000 1.229 9 Q HN 0.394 nan 8.270 nan 0.000 0.433 10 V N 2.089 122.054 119.914 0.084 0.000 2.448 10 V HA 0.363 4.483 4.120 -0.001 0.000 0.295 10 V C -0.282 175.952 176.094 0.233 0.000 1.025 10 V CA -0.570 61.800 62.300 0.116 0.000 0.859 10 V CB 1.784 33.631 31.823 0.040 0.000 0.988 10 V HN 0.797 nan 8.190 nan 0.000 0.431 11 S N 5.964 121.797 115.700 0.221 0.000 2.638 11 S HA 0.777 5.247 4.470 -0.001 0.000 0.298 11 S C -2.518 172.152 174.600 0.116 0.000 1.111 11 S CA -1.267 57.044 58.200 0.185 0.000 1.027 11 S CB 1.949 65.193 63.200 0.074 0.000 1.064 11 S HN 0.671 nan 8.310 nan 0.000 0.525 18 L N 0.848 122.065 121.223 -0.009 0.000 2.483 18 L HA 0.275 4.615 4.340 -0.001 0.000 0.276 18 L C 0.181 177.060 176.870 0.015 0.000 1.213 18 L CA 0.108 54.949 54.840 0.002 0.000 0.843 18 L CB 0.039 42.097 42.059 -0.002 0.000 1.107 18 L HN 0.167 nan 8.230 nan 0.000 0.487 19 L N 1.480 122.715 121.223 0.019 0.000 2.333 19 L HA 0.476 4.816 4.340 -0.001 0.000 0.269 19 L C 0.360 177.237 176.870 0.011 0.000 1.010 19 L CA -0.592 54.259 54.840 0.019 0.000 0.818 19 L CB 2.156 44.229 42.059 0.024 0.000 1.306 19 L HN 0.767 nan 8.230 nan 0.000 0.430 20 S N -0.053 115.651 115.700 0.006 0.000 2.661 20 S HA 0.142 4.612 4.470 -0.001 0.000 0.265 20 S C 0.514 175.113 174.600 -0.002 0.000 1.225 20 S CA -0.377 57.824 58.200 0.001 0.000 0.986 20 S CB 1.425 64.624 63.200 -0.003 0.000 1.008 20 S HN 0.633 nan 8.310 nan 0.000 0.565 21 Q N -0.425 119.373 119.800 -0.004 0.000 2.119 21 Q HA 0.000 4.340 4.340 -0.001 0.000 0.201 21 Q C 1.838 177.832 176.000 -0.010 0.000 0.972 21 Q CA 1.378 57.178 55.803 -0.006 0.000 0.847 21 Q CB -0.783 27.951 28.738 -0.005 0.000 0.903 21 Q HN 0.730 nan 8.270 nan 0.000 0.433 22 L N 0.715 121.931 121.223 -0.012 0.000 2.079 22 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 22 L C 1.572 178.430 176.870 -0.019 0.000 1.081 22 L CA 2.024 56.855 54.840 -0.016 0.000 0.752 22 L CB -0.403 41.645 42.059 -0.019 0.000 0.896 22 L HN 0.281 nan 8.230 nan 0.000 0.433 23 E N -1.568 118.621 120.200 -0.017 0.000 2.158 23 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 23 E C 2.123 178.706 176.600 -0.028 0.000 0.982 23 E CA 1.036 57.425 56.400 -0.020 0.000 0.823 23 E CB 0.068 29.763 29.700 -0.009 0.000 0.766 23 E HN 0.389 nan 8.360 nan 0.000 0.468 24 V N 0.667 120.567 119.914 -0.024 0.000 2.599 24 V HA -0.122 3.997 4.120 -0.001 0.000 0.245 24 V C 2.008 178.086 176.094 -0.026 0.000 1.046 24 V CA 1.179 63.461 62.300 -0.031 0.000 1.065 24 V CB -0.031 31.782 31.823 -0.015 0.000 0.703 24 V HN 0.121 nan 8.190 nan 0.000 0.464 25 E N 0.784 120.974 120.200 -0.018 0.000 2.171 25 E HA -0.237 4.113 4.350 -0.001 0.000 0.197 25 E C 2.161 178.756 176.600 -0.009 0.000 0.997 25 E CA 1.326 57.718 56.400 -0.014 0.000 0.810 25 E CB -0.112 29.581 29.700 -0.012 0.000 0.738 25 E HN 0.520 nan 8.360 nan 0.000 0.467 26 R N -0.833 119.661 120.500 -0.009 0.000 2.307 26 R HA 0.028 4.368 4.340 -0.001 0.000 0.199 26 R C 0.824 177.140 176.300 0.026 0.000 1.000 26 R CA 0.249 56.352 56.100 0.005 0.000 1.023 26 R CB 0.179 30.479 30.300 -0.001 0.000 0.908 26 R HN 0.084 nan 8.270 nan 0.000 0.473 27 L N 0.558 121.789 121.223 0.014 0.000 2.640 27 L HA 0.181 4.521 4.340 -0.001 0.000 0.230 27 L C 0.384 177.329 176.870 0.124 0.000 1.123 27 L CA 0.324 55.202 54.840 0.063 0.000 0.900 27 L CB -0.280 41.725 42.059 -0.089 0.000 1.146 27 L HN -0.024 nan 8.230 nan 0.000 0.484 28 K N 1.477 121.891 120.400 0.023 0.000 2.401 28 K HA 0.014 4.333 4.320 -0.001 0.000 0.278 28 K C 0.621 177.104 176.600 -0.196 0.000 1.018 28 K CA -0.020 56.226 56.287 -0.069 0.000 0.981 28 K CB 0.802 33.268 32.500 -0.058 0.000 0.933 28 K HN 0.010 nan 8.250 nan 0.000 0.477 34 D N 1.612 122.065 120.400 0.089 0.000 2.183 34 D HA 0.063 4.703 4.640 -0.001 0.000 0.203 34 D C 1.763 178.117 176.300 0.091 0.000 0.969 34 D CA 0.678 54.727 54.000 0.082 0.000 0.842 34 D CB -0.120 40.715 40.800 0.059 0.000 0.957 34 D HN 0.258 nan 8.370 nan 0.000 0.484 35 L N -0.106 121.178 121.223 0.101 0.000 2.056 35 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 35 L C 2.188 179.151 176.870 0.155 0.000 1.078 35 L CA 1.350 56.253 54.840 0.105 0.000 0.749 35 L CB -0.711 41.396 42.059 0.080 0.000 0.901 35 L HN 0.055 nan 8.230 nan 0.000 0.433 36 Y N -0.634 119.721 120.300 0.092 0.000 2.165 36 Y HA -0.298 4.252 4.550 -0.001 0.000 0.286 36 Y C 2.527 178.517 175.900 0.151 0.000 1.155 36 Y CA 1.820 60.004 58.100 0.139 0.000 1.164 36 Y CB 0.005 38.520 38.460 0.092 0.000 0.978 36 Y HN 0.249 nan 8.280 nan 0.000 0.513 37 Q N 0.264 120.053 119.800 -0.020 0.000 2.050 37 Q HA -0.211 4.129 4.340 -0.001 0.000 0.202 37 Q C 2.422 178.358 176.000 -0.108 0.000 0.980 37 Q CA 1.766 57.509 55.803 -0.099 0.000 0.840 37 Q CB -0.871 27.895 28.738 0.046 0.000 0.898 37 Q HN 0.597 nan 8.270 nan 0.000 0.424 38 L N 0.046 121.258 121.223 -0.018 0.000 2.012 38 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 38 L C 2.435 179.305 176.870 -0.000 0.000 1.073 38 L CA 1.749 56.592 54.840 0.005 0.000 0.748 38 L CB -0.615 41.472 42.059 0.045 0.000 0.891 38 L HN 0.198 nan 8.230 nan 0.000 0.431 39 Y N 0.252 120.482 120.300 -0.116 0.000 2.181 39 Y HA -0.254 4.296 4.550 0.000 0.000 0.288 39 Y C 2.824 178.629 175.900 -0.159 0.000 1.146 39 Y CA 2.062 60.095 58.100 -0.112 0.000 1.164 39 Y CB -0.384 38.030 38.460 -0.077 0.000 0.982 39 Y HN 0.178 nan 8.280 nan 0.000 0.515 40 R N 0.237 120.432 120.500 -0.507 0.000 2.091 40 R HA -0.191 4.149 4.340 -0.001 0.000 0.238 40 R C 1.643 177.839 176.300 -0.173 0.000 1.136 40 R CA 1.980 57.802 56.100 -0.464 0.000 0.959 40 R CB -0.303 29.591 30.300 -0.678 0.000 0.856 40 R HN 0.385 nan 8.270 nan 0.000 0.437 41 N N 0.252 118.862 118.700 -0.151 0.000 2.216 41 N HA -0.105 4.634 4.740 -0.001 0.000 0.183 41 N C 1.847 177.291 175.510 -0.110 0.000 1.017 41 N CA 1.253 54.253 53.050 -0.083 0.000 0.861 41 N CB -0.727 37.733 38.487 -0.046 0.000 0.986 41 N HN 0.250 nan 8.380 nan 0.000 0.428 42 C N 0.328 119.555 119.300 -0.122 0.000 2.425 42 C HA 0.010 4.470 4.460 -0.001 0.000 0.277 42 C C 2.832 177.721 174.990 -0.169 0.000 1.280 42 C CA 0.718 59.666 59.018 -0.117 0.000 1.744 42 C CB -1.006 26.693 27.740 -0.068 0.000 1.989 42 C HN 0.412 nan 8.230 nan 0.000 0.491 43 S N 0.470 116.018 115.700 -0.254 0.000 2.395 43 S HA -0.066 4.403 4.470 -0.001 0.000 0.225 43 S C 1.683 176.109 174.600 -0.290 0.000 1.027 43 S CA 0.635 58.680 58.200 -0.259 0.000 0.965 43 S CB -0.334 62.659 63.200 -0.346 0.000 0.812 43 S HN 0.496 nan 8.310 nan 0.000 0.482 44 L N 2.331 123.343 121.223 -0.352 0.000 2.046 44 L HA -0.004 4.336 4.340 -0.001 0.000 0.208 44 L C 2.372 179.002 176.870 -0.401 0.000 1.077 44 L CA 1.774 56.238 54.840 -0.626 0.000 0.747 44 L CB -1.183 40.593 42.059 -0.470 0.000 0.896 44 L HN 0.254 nan 8.230 nan 0.000 0.432 45 A N -0.719 121.961 122.820 -0.233 0.000 1.883 45 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 45 A C 2.329 179.830 177.584 -0.138 0.000 1.186 45 A CA 2.685 54.633 52.037 -0.149 0.000 0.624 45 A CB -1.417 17.523 19.000 -0.100 0.000 0.822 45 A HN 0.519 nan 8.150 nan 0.000 0.444 46 V N -2.033 117.798 119.914 -0.139 0.000 2.626 46 V HA -0.097 4.022 4.120 -0.001 0.000 0.252 46 V C 2.122 178.154 176.094 -0.103 0.000 1.067 46 V CA 1.915 64.170 62.300 -0.075 0.000 1.081 46 V CB -0.802 31.011 31.823 -0.018 0.000 0.686 46 V HN 0.419 nan 8.190 nan 0.000 0.468 47 L N 0.679 121.766 121.223 -0.227 0.000 2.376 47 L HA 0.103 4.443 4.340 -0.001 0.000 0.219 47 L C 1.687 178.349 176.870 -0.347 0.000 1.133 47 L CA 1.349 56.007 54.840 -0.302 0.000 0.816 47 L CB -0.547 41.256 42.059 -0.426 0.000 0.933 47 L HN 0.423 nan 8.230 nan 0.000 0.449 48 N N -0.287 118.251 118.700 -0.270 0.000 2.714 48 N HA 0.076 4.816 4.740 -0.001 0.000 0.298 48 N C -0.545 175.006 175.510 0.068 0.000 1.298 48 N CA -0.087 52.880 53.050 -0.138 0.000 1.007 48 N CB 0.356 38.779 38.487 -0.108 0.000 1.318 48 N HN -0.060 nan 8.380 nan 0.000 0.516 49 S N -0.007 115.735 115.700 0.069 0.000 2.523 49 S HA 0.717 5.187 4.470 -0.001 0.000 0.275 49 S C 0.507 175.208 174.600 0.169 0.000 1.281 49 S CA 0.099 58.363 58.200 0.107 0.000 1.050 49 S CB 1.059 64.311 63.200 0.086 0.000 0.937 49 S HN 0.647 nan 8.310 nan 0.000 0.492 56 S N 0.401 116.122 115.700 0.035 0.000 2.745 56 S HA 0.534 5.004 4.470 -0.001 0.000 0.292 56 S C 0.044 174.659 174.600 0.025 0.000 1.133 56 S CA -0.381 57.839 58.200 0.033 0.000 0.998 56 S CB 1.163 64.387 63.200 0.040 0.000 1.087 56 S HN 0.223 nan 8.310 nan 0.000 0.551 57 K N 1.451 121.866 120.400 0.026 0.000 3.109 57 K HA 0.237 4.557 4.320 -0.001 0.000 0.214 57 K C -0.293 176.323 176.600 0.028 0.000 1.196 57 K CA 0.035 56.338 56.287 0.026 0.000 1.115 57 K CB 0.344 32.858 32.500 0.023 0.000 1.103 57 K HN 0.541 nan 8.250 nan 0.000 0.467 58 E N 0.553 120.768 120.200 0.026 0.000 2.394 58 E HA 0.023 4.372 4.350 -0.001 0.000 0.191 58 E C 0.483 177.096 176.600 0.021 0.000 1.044 58 E CA -0.025 56.387 56.400 0.019 0.000 0.939 58 E CB 0.309 30.015 29.700 0.010 0.000 1.089 58 E HN 0.152 nan 8.360 nan 0.000 0.456 59 L N 0.035 121.283 121.223 0.042 0.000 2.509 59 L HA 0.030 4.369 4.340 -0.001 0.000 0.222 59 L C 1.653 178.588 176.870 0.107 0.000 1.123 59 L CA 0.837 55.723 54.840 0.077 0.000 0.856 59 L CB -0.057 42.063 42.059 0.103 0.000 0.985 59 L HN 0.252 nan 8.230 nan 0.000 0.456 60 L N -0.642 120.624 121.223 0.072 0.000 2.083 60 L HA -0.212 4.128 4.340 -0.001 0.000 0.209 60 L C 1.911 178.820 176.870 0.065 0.000 1.083 60 L CA 1.074 55.961 54.840 0.078 0.000 0.752 60 L CB -0.379 41.714 42.059 0.055 0.000 0.899 60 L HN 0.241 nan 8.230 nan 0.000 0.433 61 D N -0.333 120.081 120.400 0.023 0.000 2.178 61 D HA -0.175 4.465 4.640 -0.001 0.000 0.202 61 D C 2.103 178.364 176.300 -0.065 0.000 0.974 61 D CA 0.943 54.938 54.000 -0.008 0.000 0.841 61 D CB -0.036 40.754 40.800 -0.017 0.000 0.953 61 D HN 0.173 nan 8.370 nan 0.000 0.478 62 K N -0.668 119.649 120.400 -0.137 0.000 2.148 62 K HA -0.092 4.228 4.320 -0.001 0.000 0.204 62 K C -0.022 176.190 176.600 -0.645 0.000 1.050 62 K CA 0.817 56.852 56.287 -0.419 0.000 0.942 62 K CB 0.157 32.335 32.500 -0.537 0.000 0.724 62 K HN 0.205 nan 8.250 nan 0.000 0.446 63 Y N -0.218 120.102 120.300 0.034 0.000 2.470 63 Y HA 0.243 4.793 4.550 -0.001 0.000 0.352 63 Y C 0.551 176.513 175.900 0.103 0.000 0.967 63 Y CA -0.611 57.524 58.100 0.059 0.000 1.121 63 Y CB 0.839 39.306 38.460 0.012 0.000 1.149 63 Y HN -0.199 nan 8.280 nan 0.000 0.641 64 K N 0.949 121.440 120.400 0.151 0.000 2.155 64 K HA -0.109 4.210 4.320 -0.001 0.000 0.203 64 K C 1.331 178.021 176.600 0.151 0.000 1.052 64 K CA 1.387 57.752 56.287 0.130 0.000 0.948 64 K CB 0.215 32.756 32.500 0.068 0.000 0.728 64 K HN 0.522 nan 8.250 nan 0.000 0.448 65 N N 0.033 118.828 118.700 0.158 0.000 2.398 65 N HA -0.105 4.635 4.740 -0.001 0.000 0.188 65 N C 0.126 175.739 175.510 0.173 0.000 1.122 65 N CA -0.083 53.048 53.050 0.136 0.000 0.866 65 N CB -0.425 38.124 38.487 0.103 0.000 0.970 65 N HN 0.003 nan 8.380 nan 0.000 0.462 66 F N 1.994 122.005 119.950 0.102 0.000 2.529 66 F HA 0.243 4.769 4.527 -0.001 0.000 0.365 66 F C -0.155 175.694 175.800 0.081 0.000 1.102 66 F CA -0.108 57.939 58.000 0.078 0.000 1.271 66 F CB 0.416 39.450 39.000 0.057 0.000 1.120 66 F HN -0.035 nan 8.300 nan 0.000 0.579 67 D N 5.700 125.589 120.400 -0.851 0.000 2.570 67 D HA 0.447 5.087 4.640 -0.001 0.000 0.244 67 D C -1.282 174.480 176.300 -0.897 0.000 1.178 67 D CA -0.395 53.197 54.000 -0.680 0.000 0.881 67 D CB 2.796 43.485 40.800 -0.186 0.000 1.453 67 D HN 0.582 nan 8.370 nan 0.000 0.447 68 I N 0.091 120.454 120.570 -0.344 0.000 2.582 68 I HA 0.328 4.498 4.170 -0.001 0.000 0.292 68 I C -1.271 174.926 176.117 0.132 0.000 1.066 68 I CA -0.114 61.100 61.300 -0.143 0.000 1.053 68 I CB 2.013 39.933 38.000 -0.133 0.000 1.241 68 I HN 0.154 nan 8.210 nan 0.000 0.421 69 T N 6.181 120.784 114.554 0.082 0.000 2.840 69 T HA 0.459 4.809 4.350 -0.001 0.000 0.287 69 T C -0.141 174.627 174.700 0.113 0.000 0.991 69 T CA -0.366 61.791 62.100 0.095 0.000 0.964 69 T CB 1.563 70.445 68.868 0.023 0.000 0.954 69 T HN 0.269 nan 8.240 nan 0.000 0.438 73 R N 1.120 121.637 120.500 0.029 0.000 3.045 73 R HA 0.221 4.561 4.340 -0.001 0.000 0.245 73 R C 1.033 177.341 176.300 0.014 0.000 1.333 73 R CA -0.705 55.409 56.100 0.023 0.000 1.036 73 R CB 0.359 30.677 30.300 0.031 0.000 1.340 73 R HN 0.711 nan 8.270 nan 0.000 0.488 74 E N 1.048 121.254 120.200 0.010 0.000 2.110 74 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 74 E C 0.629 177.228 176.600 -0.002 0.000 0.988 74 E CA 1.402 57.804 56.400 0.004 0.000 0.804 74 E CB 0.083 29.785 29.700 0.003 0.000 0.745 74 E HN 0.351 nan 8.360 nan 0.000 0.458 75 R N 0.485 120.982 120.500 -0.004 0.000 2.509 75 R HA 0.303 4.643 4.340 -0.001 0.000 0.300 75 R C 0.595 176.880 176.300 -0.026 0.000 0.985 75 R CA 0.303 56.393 56.100 -0.017 0.000 1.092 75 R CB 1.345 31.633 30.300 -0.021 0.000 1.237 75 R HN 0.339 nan 8.270 nan 0.000 0.546 76 G N 0.977 109.771 108.800 -0.011 0.000 2.250 76 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.189 76 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.189 76 G C -1.281 173.632 174.900 0.023 0.000 1.298 76 G CA -0.949 44.145 45.100 -0.010 0.000 1.246 76 G HN -0.032 nan 8.290 nan 0.000 0.513 77 I N 2.114 122.710 120.570 0.042 0.000 2.342 77 I HA 0.398 4.567 4.170 -0.001 0.000 0.291 77 I C 0.263 176.506 176.117 0.211 0.000 1.010 77 I CA -0.349 61.036 61.300 0.142 0.000 1.308 77 I CB 1.201 39.343 38.000 0.237 0.000 1.400 77 I HN 0.330 nan 8.210 nan 0.000 0.488 78 K N 6.990 127.500 120.400 0.183 0.000 2.156 78 K HA 0.657 4.977 4.320 -0.001 0.000 0.254 78 K C -0.803 175.907 176.600 0.184 0.000 0.950 78 K CA -0.821 55.589 56.287 0.204 0.000 0.849 78 K CB 2.535 35.107 32.500 0.120 0.000 1.100 78 K HN 0.424 nan 8.250 nan 0.000 0.434 79 L N 1.429 122.746 121.223 0.157 0.000 2.329 79 L HA 0.396 4.736 4.340 -0.001 0.000 0.279 79 L C 0.003 176.906 176.870 0.055 0.000 1.014 79 L CA -0.668 54.211 54.840 0.066 0.000 0.814 79 L CB 1.655 43.674 42.059 -0.067 0.000 1.257 79 L HN 0.571 nan 8.230 nan 0.000 0.424 80 E N 3.656 123.884 120.200 0.047 0.000 2.113 80 E HA 0.481 4.831 4.350 -0.001 0.000 0.273 80 E C -1.370 175.233 176.600 0.006 0.000 0.924 80 E CA -0.628 55.791 56.400 0.033 0.000 0.764 80 E CB 1.113 30.829 29.700 0.026 0.000 1.104 80 E HN 0.448 nan 8.360 nan 0.000 0.406 81 L N 3.084 124.324 121.223 0.029 0.000 2.289 81 L HA 0.628 4.968 4.340 -0.001 0.000 0.285 81 L C 0.026 176.902 176.870 0.010 0.000 1.049 81 L CA -0.942 53.912 54.840 0.023 0.000 0.804 81 L CB 1.496 43.678 42.059 0.204 0.000 1.195 81 L HN 0.478 nan 8.230 nan 0.000 0.428 82 A N 3.344 126.097 122.820 -0.111 0.000 2.276 82 A HA 0.425 4.745 4.320 -0.001 0.000 0.316 82 A C 0.270 177.897 177.584 0.072 0.000 1.229 82 A CA -0.575 51.440 52.037 -0.037 0.000 0.851 82 A CB 0.141 19.092 19.000 -0.081 0.000 1.165 82 A HN 0.908 nan 8.150 nan 0.000 0.513 83 N N 0.864 119.647 118.700 0.138 0.000 2.688 83 N HA -0.111 4.628 4.740 -0.001 0.000 0.258 83 N C -2.607 173.096 175.510 0.322 0.000 1.016 83 N CA 0.850 54.018 53.050 0.198 0.000 0.747 83 N CB -1.473 37.124 38.487 0.182 0.000 0.895 83 N HN 0.548 nan 8.380 nan 0.000 0.543 84 P HA 0.275 nan 4.420 nan 0.000 0.274 84 P C -2.371 174.922 177.300 -0.013 0.000 1.231 84 P CA -1.033 62.182 63.100 0.193 0.000 0.790 84 P CB 0.114 31.994 31.700 0.300 0.000 0.951 85 P HA -0.009 nan 4.420 nan 0.000 0.266 85 P C 0.783 177.989 177.300 -0.157 0.000 1.195 85 P CA 0.357 63.179 63.100 -0.464 0.000 0.768 85 P CB 0.200 31.281 31.700 -1.033 0.000 0.838 86 E N 1.753 121.922 120.200 -0.052 0.000 2.442 86 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 86 E C 1.051 177.761 176.600 0.185 0.000 1.030 86 E CA 0.418 56.823 56.400 0.008 0.000 0.869 86 E CB -0.499 29.166 29.700 -0.058 0.000 0.857 86 E HN 0.556 nan 8.360 nan 0.000 0.505 87 H N -0.546 118.607 119.070 0.138 0.000 2.539 87 H HA 0.368 4.924 4.556 -0.001 0.000 0.267 87 H C 1.533 176.920 175.328 0.097 0.000 0.982 87 H CA 0.569 56.684 56.048 0.111 0.000 1.146 87 H CB 0.118 29.918 29.762 0.063 0.000 1.382 87 H HN 0.277 nan 8.280 nan 0.000 0.577 88 A N 1.099 123.886 122.820 -0.055 0.000 2.121 88 A HA 0.049 4.369 4.320 -0.001 0.000 0.218 88 A C 0.419 177.929 177.584 -0.123 0.000 1.154 88 A CA 0.139 52.110 52.037 -0.110 0.000 0.679 88 A CB -0.675 18.174 19.000 -0.253 0.000 0.795 88 A HN 0.230 nan 8.150 nan 0.000 0.458 89 F N -0.803 119.123 119.950 -0.039 0.000 2.404 89 F HA 0.502 5.028 4.527 -0.001 0.000 0.339 89 F C -0.075 175.732 175.800 0.011 0.000 1.105 89 F CA -0.682 57.312 58.000 -0.011 0.000 1.087 89 F CB 1.811 40.807 39.000 -0.008 0.000 1.143 89 F HN -0.234 nan 8.300 nan 0.000 0.491 90 V N 2.891 122.894 119.914 0.149 0.000 2.409 90 V HA 0.216 4.335 4.120 -0.001 0.000 0.291 90 V C -0.782 175.382 176.094 0.116 0.000 1.020 90 V CA -1.032 61.336 62.300 0.112 0.000 0.848 90 V CB 1.322 33.181 31.823 0.060 0.000 0.990 90 V HN 0.803 nan 8.190 nan 0.000 0.430 91 D N 4.472 124.937 120.400 0.108 0.000 2.686 91 D HA -0.193 4.447 4.640 -0.001 0.000 0.235 91 D C 1.322 177.693 176.300 0.117 0.000 1.160 91 D CA 1.733 55.787 54.000 0.089 0.000 0.645 91 D CB -1.159 39.678 40.800 0.061 0.000 1.039 91 D HN 1.393 nan 8.370 nan 0.000 0.423 92 G N -1.116 107.794 108.800 0.184 0.000 2.179 92 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.260 92 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.260 92 G C 0.105 175.237 174.900 0.388 0.000 0.977 92 G CA 0.412 45.658 45.100 0.244 0.000 0.641 92 G HN 0.473 nan 8.290 nan 0.000 0.533 93 Q N -0.218 119.735 119.800 0.254 0.000 2.337 93 Q HA 0.562 4.902 4.340 -0.001 0.000 0.266 93 Q C 0.313 176.228 176.000 -0.142 0.000 1.023 93 Q CA -0.830 55.018 55.803 0.076 0.000 0.829 93 Q CB 2.000 30.761 28.738 0.038 0.000 1.306 93 Q HN 0.436 nan 8.270 nan 0.000 0.449 94 I N 3.074 123.395 120.570 -0.415 0.000 2.587 94 I HA -0.021 4.149 4.170 -0.001 0.000 0.284 94 I C 0.744 176.714 176.117 -0.246 0.000 1.134 94 I CA 0.010 60.983 61.300 -0.545 0.000 1.410 94 I CB 0.118 37.777 38.000 -0.568 0.000 1.392 94 I HN 0.450 nan 8.210 nan 0.000 0.545 95 I N 7.454 127.909 120.570 -0.191 0.000 2.989 95 I HA -0.185 3.985 4.170 -0.001 0.000 0.311 95 I C 1.579 177.628 176.117 -0.113 0.000 1.221 95 I CA 0.570 61.804 61.300 -0.109 0.000 1.449 95 I CB 0.024 37.976 38.000 -0.080 0.000 1.325 95 I HN 0.677 nan 8.210 nan 0.000 0.557 96 K N 4.665 125.020 120.400 -0.075 0.000 2.097 96 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 96 K C 2.042 178.586 176.600 -0.094 0.000 1.049 96 K CA 1.488 57.737 56.287 -0.063 0.000 0.933 96 K CB -0.251 32.229 32.500 -0.033 0.000 0.717 96 K HN 0.948 nan 8.250 nan 0.000 0.442 97 G N 1.260 109.983 108.800 -0.127 0.000 2.442 97 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.219 97 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.219 97 G C 1.454 176.050 174.900 -0.507 0.000 1.141 97 G CA 0.776 45.721 45.100 -0.260 0.000 0.763 97 G HN 0.175 nan 8.290 nan 0.000 0.554 98 I N 0.288 120.669 120.570 -0.316 0.000 2.315 98 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 98 I C 3.012 179.038 176.117 -0.151 0.000 1.117 98 I CA 0.984 62.144 61.300 -0.234 0.000 1.404 98 I CB -0.235 37.675 38.000 -0.150 0.000 1.071 98 I HN 0.249 nan 8.210 nan 0.000 0.419 99 Q N 0.529 120.258 119.800 -0.119 0.000 2.096 99 Q HA -0.241 4.098 4.340 -0.001 0.000 0.204 99 Q C 2.033 178.092 176.000 0.098 0.000 0.982 99 Q CA 1.492 57.282 55.803 -0.022 0.000 0.850 99 Q CB -0.196 28.562 28.738 0.033 0.000 0.901 99 Q HN 0.572 nan 8.270 nan 0.000 0.422 100 E N -0.019 120.210 120.200 0.049 0.000 2.106 100 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 100 E C 1.787 178.504 176.600 0.196 0.000 0.984 100 E CA 0.736 57.218 56.400 0.136 0.000 0.806 100 E CB -0.100 29.616 29.700 0.027 0.000 0.750 100 E HN 0.589 nan 8.360 nan 0.000 0.458 101 H N 0.495 119.598 119.070 0.055 0.000 2.387 101 H HA -0.077 4.478 4.556 -0.001 0.000 0.299 101 H C 2.309 177.632 175.328 -0.009 0.000 1.090 101 H CA 0.527 56.588 56.048 0.021 0.000 1.332 101 H CB 0.090 29.847 29.762 -0.008 0.000 1.386 101 H HN 0.080 nan 8.280 nan 0.000 0.516 102 L N -0.224 121.028 121.223 0.048 0.000 2.046 102 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 102 L C 1.831 178.614 176.870 -0.144 0.000 1.077 102 L CA 1.116 55.878 54.840 -0.131 0.000 0.747 102 L CB -0.288 41.584 42.059 -0.311 0.000 0.896 102 L HN 0.237 nan 8.230 nan 0.000 0.432 103 F N -0.809 119.198 119.950 0.094 0.000 2.367 103 F HA -0.107 4.419 4.527 -0.001 0.000 0.298 103 F C 2.678 178.529 175.800 0.086 0.000 1.094 103 F CA 0.862 58.916 58.000 0.089 0.000 1.409 103 F CB -0.628 38.405 39.000 0.055 0.000 1.064 103 F HN -0.060 nan 8.300 nan 0.000 0.528 104 S N -0.007 115.834 115.700 0.236 0.000 2.356 104 S HA -0.147 4.322 4.470 -0.001 0.000 0.223 104 S C 2.375 177.044 174.600 0.115 0.000 1.032 104 S CA 1.243 59.532 58.200 0.149 0.000 1.005 104 S CB -0.585 62.693 63.200 0.130 0.000 0.867 104 S HN 0.127 nan 8.310 nan 0.000 0.449 105 V N 2.033 122.013 119.914 0.110 0.000 2.252 105 V HA -0.203 3.917 4.120 -0.001 0.000 0.249 105 V C 2.292 178.514 176.094 0.213 0.000 1.056 105 V CA 1.989 64.362 62.300 0.122 0.000 1.022 105 V CB -0.701 31.165 31.823 0.072 0.000 0.641 105 V HN 0.412 nan 8.190 nan 0.000 0.445 106 L N 0.169 121.553 121.223 0.268 0.000 2.017 106 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 106 L C 2.592 179.537 176.870 0.125 0.000 1.073 106 L CA 2.129 57.103 54.840 0.223 0.000 0.745 106 L CB -0.748 41.441 42.059 0.217 0.000 0.894 106 L HN 0.187 nan 8.230 nan 0.000 0.432 107 R N -0.521 120.066 120.500 0.146 0.000 2.113 107 R HA -0.215 4.125 4.340 -0.001 0.000 0.244 107 R C 1.746 178.112 176.300 0.110 0.000 1.142 107 R CA 2.262 58.429 56.100 0.112 0.000 0.953 107 R CB -0.385 29.968 30.300 0.088 0.000 0.860 107 R HN 0.513 nan 8.270 nan 0.000 0.438 108 D N -0.206 120.254 120.400 0.100 0.000 2.216 108 D HA -0.056 4.584 4.640 -0.001 0.000 0.208 108 D C 1.958 178.335 176.300 0.129 0.000 0.960 108 D CA 0.510 54.568 54.000 0.097 0.000 0.861 108 D CB 0.026 40.856 40.800 0.049 0.000 0.985 108 D HN 0.173 nan 8.370 nan 0.000 0.493 109 I N 1.062 121.700 120.570 0.114 0.000 2.179 109 I HA -0.176 3.994 4.170 -0.001 0.000 0.242 109 I C 2.562 178.722 176.117 0.072 0.000 1.088 109 I CA 0.666 62.023 61.300 0.096 0.000 1.357 109 I CB -1.174 36.891 38.000 0.108 0.000 1.051 109 I HN -0.108 nan 8.210 nan 0.000 0.409 110 V N 0.427 120.376 119.914 0.058 0.000 2.255 110 V HA -0.339 3.781 4.120 -0.001 0.000 0.247 110 V C 2.446 178.605 176.094 0.107 0.000 1.051 110 V CA 2.047 64.378 62.300 0.052 0.000 1.018 110 V CB -0.999 30.846 31.823 0.036 0.000 0.641 110 V HN 0.342 nan 8.190 nan 0.000 0.445 111 Y N 0.660 120.991 120.300 0.052 0.000 2.097 111 Y HA -0.263 4.287 4.550 0.001 0.000 0.282 111 Y C 2.434 178.417 175.900 0.139 0.000 1.152 111 Y CA 2.167 60.325 58.100 0.096 0.000 1.136 111 Y CB -0.402 38.070 38.460 0.021 0.000 0.975 111 Y HN 0.030 nan 8.280 nan 0.000 0.498 112 V N 0.897 120.911 119.914 0.166 0.000 2.343 112 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 112 V C 1.320 177.432 176.094 0.030 0.000 1.051 112 V CA 1.612 63.966 62.300 0.090 0.000 1.036 112 V CB -0.739 31.158 31.823 0.123 0.000 0.654 112 V HN 0.373 nan 8.190 nan 0.000 0.451 127 A N 0.453 123.359 122.820 0.143 0.000 1.873 127 A HA -0.030 4.289 4.320 -0.001 0.000 0.215 127 A C 1.875 179.560 177.584 0.169 0.000 1.186 127 A CA 2.666 54.791 52.037 0.147 0.000 0.616 127 A CB -1.238 17.834 19.000 0.120 0.000 0.823 127 A HN 0.766 nan 8.150 nan 0.000 0.442 128 T N -1.459 113.196 114.554 0.169 0.000 2.821 128 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 128 T C 1.842 176.668 174.700 0.209 0.000 1.046 128 T CA 1.699 63.909 62.100 0.183 0.000 1.139 128 T CB -0.396 68.556 68.868 0.141 0.000 0.871 128 T HN 0.780 nan 8.240 nan 0.000 0.454 129 H N 0.966 120.110 119.070 0.124 0.000 2.352 129 H HA 0.023 4.579 4.556 -0.000 0.000 0.299 129 H C 1.961 177.374 175.328 0.141 0.000 1.097 129 H CA 1.531 57.653 56.048 0.123 0.000 1.311 129 H CB -0.428 29.392 29.762 0.096 0.000 1.377 129 H HN 0.328 nan 8.280 nan 0.000 0.504 130 I N -0.475 120.159 120.570 0.108 0.000 2.233 130 I HA -0.229 3.940 4.170 -0.001 0.000 0.243 130 I C 2.245 178.408 176.117 0.076 0.000 1.093 130 I CA 1.544 62.882 61.300 0.063 0.000 1.380 130 I CB -0.324 37.763 38.000 0.144 0.000 1.067 130 I HN 0.325 nan 8.210 nan 0.000 0.413 131 T N 0.498 115.140 114.554 0.145 0.000 2.746 131 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 131 T C 1.711 176.544 174.700 0.221 0.000 1.039 131 T CA 1.370 63.587 62.100 0.195 0.000 1.142 131 T CB -0.387 68.630 68.868 0.248 0.000 0.866 131 T HN 0.355 nan 8.240 nan 0.000 0.444 132 N N 0.863 119.712 118.700 0.248 0.000 2.244 132 N HA -0.049 4.690 4.740 -0.001 0.000 0.183 132 N C 1.878 177.494 175.510 0.177 0.000 1.016 132 N CA 0.757 53.982 53.050 0.293 0.000 0.866 132 N CB -0.219 38.416 38.487 0.247 0.000 0.980 132 N HN 0.203 nan 8.380 nan 0.000 0.430 133 L N 1.545 122.776 121.223 0.013 0.000 1.994 133 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 133 L C 2.182 179.068 176.870 0.027 0.000 1.071 133 L CA 1.394 56.220 54.840 -0.022 0.000 0.745 133 L CB -0.712 41.266 42.059 -0.136 0.000 0.892 133 L HN -0.137 nan 8.230 nan 0.000 0.431 134 V N -0.314 119.628 119.914 0.047 0.000 2.255 134 V HA -0.347 3.773 4.120 -0.001 0.000 0.247 134 V C 2.365 178.438 176.094 -0.034 0.000 1.051 134 V CA 2.284 64.612 62.300 0.048 0.000 1.018 134 V CB -0.978 30.919 31.823 0.124 0.000 0.641 134 V HN 0.592 nan 8.190 nan 0.000 0.445 135 F N 1.886 121.662 119.950 -0.290 0.000 2.087 135 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 135 F C 2.115 177.670 175.800 -0.408 0.000 1.100 135 F CA 2.017 59.578 58.000 -0.732 0.000 1.226 135 F CB -0.906 37.602 39.000 -0.821 0.000 0.983 135 F HN 0.133 nan 8.300 nan 0.000 0.479 136 G N 0.396 109.034 108.800 -0.269 0.000 2.394 136 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.214 136 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.214 136 G C 1.799 176.346 174.900 -0.589 0.000 1.176 136 G CA 1.003 45.910 45.100 -0.321 0.000 0.786 136 G HN 0.471 nan 8.290 nan 0.000 0.533 137 I N 0.565 120.887 120.570 -0.413 0.000 2.118 137 I HA -0.241 3.929 4.170 -0.001 0.000 0.241 137 I C 2.766 178.598 176.117 -0.475 0.000 1.070 137 I CA 1.066 62.070 61.300 -0.493 0.000 1.327 137 I CB -0.301 37.608 38.000 -0.152 0.000 1.034 137 I HN 0.127 nan 8.210 nan 0.000 0.405 138 L N -0.017 120.975 121.223 -0.385 0.000 2.046 138 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 138 L C 2.785 179.409 176.870 -0.409 0.000 1.077 138 L CA 1.416 56.057 54.840 -0.330 0.000 0.747 138 L CB -0.642 41.271 42.059 -0.243 0.000 0.896 138 L HN 0.234 nan 8.230 nan 0.000 0.432 139 R N 0.433 120.565 120.500 -0.613 0.000 2.066 139 R HA -0.189 4.151 4.340 -0.001 0.000 0.232 139 R C 2.221 178.269 176.300 -0.420 0.000 1.131 139 R CA 1.676 57.437 56.100 -0.565 0.000 0.955 139 R CB -0.380 29.426 30.300 -0.823 0.000 0.851 139 R HN 0.413 nan 8.270 nan 0.000 0.432 140 N N 0.362 118.744 118.700 -0.530 0.000 2.149 140 N HA -0.185 4.555 4.740 -0.001 0.000 0.188 140 N C 1.423 176.744 175.510 -0.316 0.000 1.019 140 N CA 1.516 54.280 53.050 -0.477 0.000 0.857 140 N CB -0.074 37.857 38.487 -0.927 0.000 0.997 140 N HN 0.348 nan 8.380 nan 0.000 0.426 141 A N 0.100 122.735 122.820 -0.309 0.000 2.172 141 A HA 0.156 4.476 4.320 -0.001 0.000 0.216 141 A C 1.494 178.996 177.584 -0.136 0.000 1.154 141 A CA 1.238 53.165 52.037 -0.183 0.000 0.701 141 A CB -0.751 18.152 19.000 -0.161 0.000 0.789 141 A HN 0.526 nan 8.150 nan 0.000 0.465 142 G N -2.265 106.440 108.800 -0.159 0.000 2.160 142 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.251 142 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.251 142 G C 0.874 175.717 174.900 -0.094 0.000 1.008 142 G CA 0.753 45.782 45.100 -0.117 0.000 0.724 142 G HN 1.461 nan 8.290 nan 0.000 0.514 143 A N -0.844 121.911 122.820 -0.110 0.000 2.178 143 A HA 0.608 4.927 4.320 -0.001 0.000 0.211 143 A C 1.171 178.735 177.584 -0.033 0.000 1.157 143 A CA 0.676 52.675 52.037 -0.064 0.000 0.780 143 A CB 0.147 19.107 19.000 -0.067 0.000 0.828 143 A HN 0.763 nan 8.150 nan 0.000 0.476 144 L N 1.624 122.808 121.223 -0.066 0.000 2.297 144 L HA 0.416 4.756 4.340 -0.001 0.000 0.277 144 L C -0.929 175.949 176.870 0.014 0.000 1.040 144 L CA -0.218 54.618 54.840 -0.006 0.000 0.867 144 L CB 0.878 42.898 42.059 -0.064 0.000 1.244 144 L HN 0.179 nan 8.230 nan 0.000 0.433 145 I N 4.644 125.245 120.570 0.052 0.000 2.322 145 I HA 0.148 4.318 4.170 -0.001 0.000 0.292 145 I C -1.239 174.931 176.117 0.089 0.000 1.060 145 I CA -1.618 59.710 61.300 0.047 0.000 1.309 145 I CB 1.168 39.190 38.000 0.036 0.000 1.415 145 I HN 0.340 nan 8.210 nan 0.000 0.492 146 P HA -0.137 nan 4.420 nan 0.000 0.214 146 P C 1.492 178.862 177.300 0.118 0.000 1.163 146 P CA 1.033 64.194 63.100 0.101 0.000 0.883 146 P CB 0.213 31.955 31.700 0.070 0.000 0.788 147 G N -1.128 107.726 108.800 0.091 0.000 2.956 147 G HA2 0.212 4.172 3.960 -0.001 0.000 0.207 147 G HA3 0.212 4.172 3.960 -0.001 0.000 0.207 147 G C 0.444 175.421 174.900 0.129 0.000 1.162 147 G CA 0.214 45.375 45.100 0.102 0.000 0.796 147 G HN 0.456 nan 8.290 nan 0.000 0.527 148 A N 1.133 124.034 122.820 0.136 0.000 2.409 148 A HA 0.552 4.872 4.320 -0.001 0.000 0.262 148 A C 0.924 178.564 177.584 0.093 0.000 1.113 148 A CA -0.122 51.977 52.037 0.104 0.000 0.790 148 A CB 0.084 19.140 19.000 0.094 0.000 1.046 148 A HN 0.359 nan 8.150 nan 0.000 0.496 149 T N 1.776 116.315 114.554 -0.024 0.000 2.918 149 T HA 0.401 4.751 4.350 -0.001 0.000 0.302 149 T C -2.557 171.942 174.700 -0.335 0.000 1.045 149 T CA -1.255 60.688 62.100 -0.262 0.000 1.114 149 T CB -0.003 68.736 68.868 -0.215 0.000 0.965 149 T HN 0.443 nan 8.240 nan 0.000 0.540 150 P HA 0.077 nan 4.420 nan 0.000 0.256 150 P C 0.309 177.342 177.300 -0.444 0.000 1.173 150 P CA 0.266 62.823 63.100 -0.905 0.000 0.768 150 P CB 0.020 31.150 31.700 -0.950 0.000 0.758 151 N N 2.191 120.769 118.700 -0.204 0.000 2.162 151 N HA 0.055 4.795 4.740 -0.001 0.000 0.232 151 N C -0.947 174.645 175.510 0.136 0.000 1.361 151 N CA -0.165 52.874 53.050 -0.017 0.000 0.786 151 N CB -0.403 38.069 38.487 -0.027 0.000 1.290 151 N HN 0.169 nan 8.380 nan 0.000 0.505 152 L N 1.692 123.140 121.223 0.375 0.000 2.257 152 L HA 0.533 4.873 4.340 -0.001 0.000 0.290 152 L C -0.851 176.079 176.870 0.101 0.000 1.044 152 L CA -0.652 54.326 54.840 0.230 0.000 0.810 152 L CB 1.322 43.480 42.059 0.165 0.000 1.193 152 L HN -0.045 nan 8.230 nan 0.000 0.425 153 V N 6.090 126.028 119.914 0.041 0.000 2.383 153 V HA 0.315 4.435 4.120 -0.001 0.000 0.275 153 V C 0.091 176.124 176.094 -0.103 0.000 1.036 153 V CA -0.791 61.480 62.300 -0.049 0.000 0.889 153 V CB 1.479 33.274 31.823 -0.048 0.000 0.985 153 V HN 0.455 nan 8.190 nan 0.000 0.459 154 V N 4.456 124.225 119.914 -0.241 0.000 2.488 154 V HA 0.143 4.263 4.120 -0.001 0.000 0.277 154 V C 0.190 175.983 176.094 -0.501 0.000 1.046 154 V CA -0.099 61.951 62.300 -0.417 0.000 0.986 154 V CB 0.970 32.373 31.823 -0.700 0.000 0.989 154 V HN 1.020 nan 8.190 nan 0.000 0.475 155 C N 6.355 125.453 119.300 -0.336 0.000 2.281 155 C HA 0.530 4.990 4.460 -0.001 0.000 0.323 155 C C -0.294 174.675 174.990 -0.035 0.000 1.270 155 C CA -1.165 57.759 59.018 -0.156 0.000 1.559 155 C CB -0.097 27.700 27.740 0.096 0.000 2.239 155 C HN 0.820 nan 8.230 nan 0.000 0.488 156 W N 2.160 123.419 121.300 -0.068 0.000 2.578 156 W HA 0.736 5.395 4.660 -0.001 0.000 0.346 156 W C 0.430 177.016 176.519 0.111 0.000 1.075 156 W CA -0.187 57.122 57.345 -0.061 0.000 1.233 156 W CB 1.647 31.010 29.460 -0.161 0.000 1.358 156 W HN 1.008 nan 8.180 nan 0.000 0.574 157 G N -0.152 108.831 108.800 0.304 0.000 2.313 157 G HA2 0.420 4.380 3.960 -0.001 0.000 0.296 157 G HA3 0.420 4.380 3.960 -0.001 0.000 0.296 157 G C -0.896 174.049 174.900 0.075 0.000 1.356 157 G CA -0.467 44.770 45.100 0.228 0.000 0.833 157 G HN 0.592 nan 8.290 nan 0.000 0.552 158 G N -0.913 107.877 108.800 -0.016 0.000 2.406 158 G HA2 0.439 4.398 3.960 -0.001 0.000 0.251 158 G HA3 0.439 4.398 3.960 -0.001 0.000 0.251 158 G C 1.014 175.898 174.900 -0.027 0.000 1.271 158 G CA 0.661 45.711 45.100 -0.083 0.000 0.859 158 G HN 1.141 nan 8.290 nan 0.000 0.540 159 H N 0.405 119.431 119.070 -0.074 0.000 2.462 159 H HA 0.018 4.573 4.556 -0.000 0.000 0.292 159 H C 0.600 175.892 175.328 -0.061 0.000 1.049 159 H CA 1.090 57.109 56.048 -0.047 0.000 1.334 159 H CB 0.299 30.037 29.762 -0.039 0.000 1.404 159 H HN 0.289 nan 8.280 nan 0.000 0.544 160 S N 1.660 116.940 115.700 -0.700 0.000 2.505 160 S HA 0.517 4.986 4.470 -0.001 0.000 0.280 160 S C -0.100 174.321 174.600 -0.298 0.000 1.197 160 S CA -0.869 57.014 58.200 -0.528 0.000 1.138 160 S CB -0.820 61.993 63.200 -0.645 0.000 1.010 160 S HN 0.458 nan 8.310 nan 0.000 0.480 161 I N 1.918 122.370 120.570 -0.197 0.000 2.934 161 I HA 0.696 4.865 4.170 -0.001 0.000 0.306 161 I C -0.185 175.871 176.117 -0.102 0.000 1.110 161 I CA -1.297 59.917 61.300 -0.144 0.000 1.019 161 I CB 1.826 39.760 38.000 -0.110 0.000 1.227 161 I HN 0.465 nan 8.210 nan 0.000 0.434 162 N N 2.115 120.763 118.700 -0.086 0.000 2.327 162 N HA 0.112 4.851 4.740 -0.001 0.000 0.257 162 N C 0.447 175.948 175.510 -0.014 0.000 1.281 162 N CA -0.147 52.867 53.050 -0.060 0.000 0.942 162 N CB 0.354 38.807 38.487 -0.058 0.000 1.199 162 N HN 0.646 nan 8.380 nan 0.000 0.532 163 E N -0.412 119.782 120.200 -0.010 0.000 2.150 163 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 163 E C 1.689 178.328 176.600 0.066 0.000 0.985 163 E CA 0.616 57.036 56.400 0.033 0.000 0.814 163 E CB -0.383 29.318 29.700 0.002 0.000 0.752 163 E HN 0.484 nan 8.360 nan 0.000 0.466 164 V N 1.098 121.029 119.914 0.029 0.000 2.379 164 V HA -0.190 3.930 4.120 -0.001 0.000 0.245 164 V C 2.138 178.256 176.094 0.039 0.000 1.044 164 V CA 1.564 63.882 62.300 0.030 0.000 1.036 164 V CB -0.379 31.447 31.823 0.005 0.000 0.664 164 V HN 0.226 nan 8.190 nan 0.000 0.453 165 E N -0.763 119.438 120.200 0.003 0.000 2.077 165 E HA -0.261 4.089 4.350 -0.001 0.000 0.193 165 E C 2.115 178.703 176.600 -0.020 0.000 0.989 165 E CA 1.770 58.158 56.400 -0.019 0.000 0.800 165 E CB -0.254 29.395 29.700 -0.086 0.000 0.746 165 E HN 0.724 nan 8.360 nan 0.000 0.452 166 Y N 1.710 121.947 120.300 -0.106 0.000 2.145 166 Y HA -0.278 4.272 4.550 -0.001 0.000 0.286 166 Y C 2.397 178.229 175.900 -0.113 0.000 1.145 166 Y CA 1.764 59.786 58.100 -0.131 0.000 1.148 166 Y CB -0.047 38.347 38.460 -0.111 0.000 0.981 166 Y HN -0.053 nan 8.280 nan 0.000 0.507 167 Q N -0.860 118.933 119.800 -0.011 0.000 2.181 167 Q HA -0.237 4.103 4.340 -0.001 0.000 0.205 167 Q C 2.008 177.939 176.000 -0.115 0.000 0.980 167 Q CA 2.008 57.767 55.803 -0.073 0.000 0.862 167 Q CB -0.820 27.931 28.738 0.022 0.000 0.905 167 Q HN 0.742 nan 8.270 nan 0.000 0.429 168 Y N 0.291 120.491 120.300 -0.167 0.000 2.200 168 Y HA -0.229 4.321 4.550 -0.001 0.000 0.290 168 Y C 2.371 178.139 175.900 -0.220 0.000 1.137 168 Y CA 2.010 60.034 58.100 -0.127 0.000 1.163 168 Y CB -0.404 38.032 38.460 -0.041 0.000 0.988 168 Y HN 0.334 nan 8.280 nan 0.000 0.518 169 T N -1.651 112.651 114.554 -0.419 0.000 2.788 169 T HA -0.218 4.131 4.350 -0.001 0.000 0.268 169 T C 2.089 176.483 174.700 -0.510 0.000 1.044 169 T CA 1.504 63.125 62.100 -0.798 0.000 1.139 169 T CB -0.474 67.758 68.868 -1.059 0.000 0.867 169 T HN 0.331 nan 8.240 nan 0.000 0.454 170 R N 0.584 120.780 120.500 -0.507 0.000 2.092 170 R HA -0.054 4.286 4.340 -0.001 0.000 0.231 170 R C 2.630 178.787 176.300 -0.239 0.000 1.119 170 R CA 1.160 57.036 56.100 -0.374 0.000 0.970 170 R CB -0.127 29.942 30.300 -0.385 0.000 0.864 170 R HN 0.364 nan 8.270 nan 0.000 0.440 171 E N 0.156 120.198 120.200 -0.263 0.000 2.051 171 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 171 E C 2.018 178.507 176.600 -0.185 0.000 0.991 171 E CA 1.132 57.397 56.400 -0.226 0.000 0.799 171 E CB -0.246 29.276 29.700 -0.296 0.000 0.748 171 E HN 0.130 nan 8.360 nan 0.000 0.449 172 V N 0.684 120.448 119.914 -0.251 0.000 2.295 172 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 172 V C 2.404 178.463 176.094 -0.060 0.000 1.049 172 V CA 2.001 64.230 62.300 -0.118 0.000 1.024 172 V CB -1.099 30.770 31.823 0.078 0.000 0.648 172 V HN 0.355 nan 8.190 nan 0.000 0.447 173 G N -1.049 107.709 108.800 -0.070 0.000 2.476 173 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.218 173 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.218 173 G C 1.547 176.374 174.900 -0.121 0.000 1.164 173 G CA 1.252 46.293 45.100 -0.098 0.000 0.768 173 G HN 0.609 nan 8.290 nan 0.000 0.560 174 H N 0.764 119.724 119.070 -0.182 0.000 2.319 174 H HA -0.083 4.473 4.556 -0.001 0.000 0.297 174 H C 2.350 177.582 175.328 -0.161 0.000 1.097 174 H CA 1.794 57.741 56.048 -0.169 0.000 1.285 174 H CB 0.133 29.808 29.762 -0.144 0.000 1.368 174 H HN 0.279 nan 8.280 nan 0.000 0.495 175 E N 0.601 120.743 120.200 -0.097 0.000 2.208 175 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 175 E C 2.687 179.189 176.600 -0.164 0.000 0.988 175 E CA 0.275 56.600 56.400 -0.125 0.000 0.828 175 E CB -0.071 29.593 29.700 -0.061 0.000 0.763 175 E HN 0.542 nan 8.360 nan 0.000 0.478 176 L N -0.017 121.109 121.223 -0.161 0.000 2.109 176 L HA -0.021 4.319 4.340 -0.001 0.000 0.207 176 L C 2.488 179.207 176.870 -0.253 0.000 1.086 176 L CA 1.102 55.847 54.840 -0.158 0.000 0.760 176 L CB -0.682 41.316 42.059 -0.102 0.000 0.910 176 L HN 0.155 nan 8.230 nan 0.000 0.437 177 G N 0.394 108.939 108.800 -0.424 0.000 2.440 177 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 177 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 177 G C 1.601 176.269 174.900 -0.386 0.000 1.154 177 G CA 0.558 45.210 45.100 -0.747 0.000 0.767 177 G HN 0.239 nan 8.290 nan 0.000 0.552 178 L N -0.630 120.387 121.223 -0.344 0.000 2.265 178 L HA 0.028 4.368 4.340 -0.001 0.000 0.215 178 L C 2.706 179.483 176.870 -0.154 0.000 1.117 178 L CA 0.732 55.433 54.840 -0.231 0.000 0.782 178 L CB -0.113 41.795 42.059 -0.251 0.000 0.914 178 L HN 0.136 nan 8.230 nan 0.000 0.441 179 R N -0.210 120.192 120.500 -0.165 0.000 2.427 179 R HA 0.087 4.426 4.340 -0.001 0.000 0.262 179 R C -0.123 176.077 176.300 -0.168 0.000 0.943 179 R CA -0.053 55.967 56.100 -0.133 0.000 1.081 179 R CB 0.287 30.519 30.300 -0.113 0.000 1.166 179 R HN 0.170 nan 8.270 nan 0.000 0.534 180 E N 0.343 120.403 120.200 -0.233 0.000 2.513 180 E HA -0.215 4.135 4.350 -0.001 0.000 0.257 180 E C -0.975 175.358 176.600 -0.445 0.000 1.098 180 E CA 0.259 56.347 56.400 -0.519 0.000 0.752 180 E CB -1.190 28.213 29.700 -0.494 0.000 1.324 180 E HN 0.311 nan 8.360 nan 0.000 0.403 181 L N 0.526 121.657 121.223 -0.153 0.000 2.334 181 L HA 0.424 4.764 4.340 -0.001 0.000 0.275 181 L C 0.774 177.739 176.870 0.159 0.000 1.036 181 L CA -0.902 53.919 54.840 -0.032 0.000 0.807 181 L CB 0.949 42.987 42.059 -0.035 0.000 1.231 181 L HN 0.011 nan 8.230 nan 0.000 0.438 182 N N 1.861 120.663 118.700 0.170 0.000 2.482 182 N HA 0.618 5.357 4.740 -0.001 0.000 0.279 182 N C -0.845 174.808 175.510 0.240 0.000 1.182 182 N CA -0.333 52.882 53.050 0.276 0.000 0.969 182 N CB 1.895 40.517 38.487 0.225 0.000 1.201 182 N HN 0.358 nan 8.380 nan 0.000 0.523 183 I N 0.278 121.040 120.570 0.321 0.000 2.498 183 I HA 0.279 4.448 4.170 -0.001 0.000 0.290 183 I C -0.557 175.698 176.117 0.230 0.000 1.032 183 I CA -0.680 60.764 61.300 0.240 0.000 1.073 183 I CB 1.911 40.045 38.000 0.224 0.000 1.251 183 I HN 0.316 nan 8.210 nan 0.000 0.426 184 C N 5.195 124.586 119.300 0.152 0.000 2.379 184 C HA 0.867 5.326 4.460 -0.001 0.000 0.323 184 C C 0.031 175.138 174.990 0.194 0.000 1.262 184 C CA 0.121 59.254 59.018 0.192 0.000 1.581 184 C CB 0.937 28.791 27.740 0.189 0.000 2.221 184 C HN 0.920 nan 8.230 nan 0.000 0.497 185 T N 2.814 117.545 114.554 0.295 0.000 2.754 185 T HA 0.695 5.045 4.350 -0.001 0.000 0.296 185 T C 0.384 175.381 174.700 0.495 0.000 1.205 185 T CA 0.439 62.727 62.100 0.313 0.000 1.009 185 T CB 1.266 70.244 68.868 0.184 0.000 1.368 185 T HN 1.120 nan 8.240 nan 0.000 0.509 186 G N -0.043 109.049 108.800 0.488 0.000 2.525 186 G HA2 0.438 4.397 3.960 -0.001 0.000 0.276 186 G HA3 0.438 4.397 3.960 -0.001 0.000 0.276 186 G C -0.077 174.947 174.900 0.207 0.000 1.388 186 G CA -0.227 45.119 45.100 0.410 0.000 1.050 186 G HN 0.936 nan 8.290 nan 0.000 0.520 187 C N -1.662 117.712 119.300 0.123 0.000 2.401 187 C HA 1.003 5.463 4.460 -0.001 0.000 0.356 187 C C 0.854 175.878 174.990 0.057 0.000 1.192 187 C CA 0.796 59.855 59.018 0.069 0.000 2.028 187 C CB 0.657 28.405 27.740 0.014 0.000 2.344 187 C HN 1.563 nan 8.230 nan 0.000 0.525 188 G N 2.073 110.904 108.800 0.053 0.000 2.343 188 G HA2 0.126 4.085 3.960 -0.001 0.000 0.562 188 G HA3 0.126 4.085 3.960 -0.001 0.000 0.562 188 G C -3.255 171.692 174.900 0.079 0.000 1.269 188 G CA -0.577 44.555 45.100 0.053 0.000 1.011 188 G HN 0.566 nan 8.290 nan 0.000 0.498 189 P HA 0.579 nan 4.420 nan 0.000 0.302 189 P C 1.232 178.594 177.300 0.104 0.000 1.307 189 P CA 1.505 64.653 63.100 0.081 0.000 0.754 189 P CB 0.588 32.321 31.700 0.055 0.000 1.298 190 G N -0.622 108.233 108.800 0.091 0.000 2.531 190 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.274 190 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.274 190 G C 0.348 175.344 174.900 0.161 0.000 1.159 190 G CA 0.350 45.523 45.100 0.121 0.000 0.969 190 G HN 0.794 nan 8.290 nan 0.000 0.554 194 G N 2.322 111.068 108.800 -0.091 0.000 2.631 194 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.219 194 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.219 194 G C -1.454 173.235 174.900 -0.351 0.000 1.214 194 G CA 1.570 46.398 45.100 -0.455 0.000 0.785 194 G HN 0.268 nan 8.290 nan 0.000 0.596 198 G N 1.514 110.221 108.800 -0.157 0.000 2.394 198 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.215 198 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.215 198 G C 1.517 176.369 174.900 -0.080 0.000 1.165 198 G CA 1.094 46.137 45.100 -0.094 0.000 0.784 198 G HN 0.283 nan 8.290 nan 0.000 0.535 199 A N 1.125 123.841 122.820 -0.173 0.000 2.019 199 A HA 0.290 4.610 4.320 -0.001 0.000 0.219 199 A C 2.751 180.286 177.584 -0.081 0.000 1.164 199 A CA 2.034 53.931 52.037 -0.232 0.000 0.644 199 A CB -0.610 18.274 19.000 -0.192 0.000 0.805 199 A HN 0.714 nan 8.150 nan 0.000 0.449 200 A N -0.436 122.378 122.820 -0.010 0.000 1.883 200 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 200 A C 2.234 179.828 177.584 0.016 0.000 1.186 200 A CA 1.927 53.987 52.037 0.038 0.000 0.624 200 A CB -0.917 18.083 19.000 0.001 0.000 0.822 200 A HN 0.391 nan 8.150 nan 0.000 0.444 201 V N -0.197 119.728 119.914 0.017 0.000 2.307 201 V HA -0.140 3.979 4.120 -0.001 0.000 0.245 201 V C 2.848 178.957 176.094 0.025 0.000 1.045 201 V CA 1.937 64.273 62.300 0.060 0.000 1.024 201 V CB -1.521 30.374 31.823 0.120 0.000 0.651 201 V HN 0.607 nan 8.190 nan 0.000 0.449 202 G N -1.150 107.587 108.800 -0.105 0.000 2.446 202 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.217 202 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.217 202 G C 1.357 176.148 174.900 -0.182 0.000 1.168 202 G CA 1.190 46.058 45.100 -0.386 0.000 0.771 202 G HN 0.634 nan 8.290 nan 0.000 0.551 203 H N 0.391 119.438 119.070 -0.037 0.000 2.353 203 H HA 0.082 4.638 4.556 -0.001 0.000 0.300 203 H C 2.948 178.311 175.328 0.057 0.000 1.090 203 H CA 0.789 56.869 56.048 0.053 0.000 1.327 203 H CB 0.114 29.953 29.762 0.128 0.000 1.383 203 H HN 0.433 nan 8.280 nan 0.000 0.508 204 A N 1.341 124.244 122.820 0.138 0.000 1.902 204 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 204 A C 2.086 179.712 177.584 0.069 0.000 1.181 204 A CA 1.605 53.693 52.037 0.086 0.000 0.623 204 A CB -0.266 18.764 19.000 0.051 0.000 0.818 204 A HN 0.326 nan 8.150 nan 0.000 0.443 205 K N -1.148 119.281 120.400 0.048 0.000 2.097 205 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 205 K C 2.041 178.662 176.600 0.036 0.000 1.049 205 K CA 1.471 57.778 56.287 0.033 0.000 0.933 205 K CB -0.055 32.453 32.500 0.013 0.000 0.717 205 K HN 0.376 nan 8.250 nan 0.000 0.442 206 Q N 0.739 120.569 119.800 0.050 0.000 2.403 206 Q HA 0.014 4.353 4.340 -0.001 0.000 0.203 206 Q C -0.542 175.531 176.000 0.122 0.000 0.932 206 Q CA 0.311 56.156 55.803 0.070 0.000 0.945 206 Q CB 0.149 28.923 28.738 0.060 0.000 1.045 206 Q HN 0.080 nan 8.270 nan 0.000 0.511 207 R N -0.622 119.948 120.500 0.117 0.000 3.516 207 R HA -0.269 4.071 4.340 -0.001 0.000 0.271 207 R C -0.961 175.427 176.300 0.148 0.000 1.098 207 R CA 0.593 56.758 56.100 0.109 0.000 0.732 207 R CB -3.024 27.317 30.300 0.068 0.000 1.152 207 R HN 0.323 nan 8.270 nan 0.000 0.455 208 Y N 1.486 121.820 120.300 0.056 0.000 2.691 208 Y HA 0.115 4.665 4.550 -0.001 0.000 0.338 208 Y C 1.498 177.402 175.900 0.007 0.000 1.148 208 Y CA -0.048 58.062 58.100 0.016 0.000 1.430 208 Y CB 0.301 38.776 38.460 0.026 0.000 1.303 208 Y HN 0.234 nan 8.280 nan 0.000 0.499 209 S N 1.254 116.823 115.700 -0.218 0.000 2.461 209 S HA -0.126 4.344 4.470 -0.001 0.000 0.228 209 S C 1.014 175.436 174.600 -0.297 0.000 1.005 209 S CA 0.791 58.910 58.200 -0.135 0.000 0.942 209 S CB -0.163 62.973 63.200 -0.106 0.000 0.776 209 S HN 0.751 nan 8.310 nan 0.000 0.514 210 E N 1.623 121.436 120.200 -0.645 0.000 2.304 210 E HA 0.058 4.408 4.350 -0.001 0.000 0.212 210 E C -0.256 175.951 176.600 -0.655 0.000 1.185 210 E CA -1.000 55.014 56.400 -0.642 0.000 1.326 210 E CB -1.033 28.332 29.700 -0.558 0.000 1.283 210 E HN 0.793 nan 8.360 nan 0.000 0.440 211 Y N 0.548 120.510 120.300 -0.563 0.000 2.480 211 Y HA 0.366 4.916 4.550 -0.000 0.000 0.338 211 Y C -0.123 175.529 175.900 -0.413 0.000 1.220 211 Y CA -0.840 56.984 58.100 -0.461 0.000 1.430 211 Y CB 0.639 38.721 38.460 -0.631 0.000 1.311 211 Y HN -0.122 nan 8.280 nan 0.000 0.575 212 R N 3.465 123.833 120.500 -0.220 0.000 2.502 212 R HA 0.311 4.650 4.340 -0.001 0.000 0.300 212 R C -2.025 174.301 176.300 0.043 0.000 0.984 212 R CA -0.893 55.108 56.100 -0.164 0.000 0.882 212 R CB 1.251 31.535 30.300 -0.026 0.000 1.180 212 R HN 0.648 nan 8.270 nan 0.000 0.444 213 Y N 3.348 123.776 120.300 0.213 0.000 2.575 213 Y HA 0.311 4.860 4.550 -0.001 0.000 0.326 213 Y C -0.285 175.706 175.900 0.151 0.000 0.979 213 Y CA -1.230 56.996 58.100 0.211 0.000 1.286 213 Y CB 0.780 39.392 38.460 0.253 0.000 1.093 213 Y HN 0.351 nan 8.280 nan 0.000 0.501 214 L N 2.668 124.055 121.223 0.273 0.000 2.305 214 L HA 0.661 5.001 4.340 -0.001 0.000 0.281 214 L C 0.778 177.757 176.870 0.182 0.000 1.085 214 L CA 0.073 55.020 54.840 0.179 0.000 0.813 214 L CB 1.157 43.299 42.059 0.139 0.000 1.157 214 L HN 0.740 nan 8.230 nan 0.000 0.436 215 G N 5.127 114.002 108.800 0.126 0.000 2.487 215 G HA2 0.642 4.601 3.960 -0.001 0.000 0.314 215 G HA3 0.642 4.601 3.960 -0.001 0.000 0.314 215 G C -1.113 173.806 174.900 0.033 0.000 1.267 215 G CA -0.486 44.676 45.100 0.103 0.000 0.937 215 G HN 0.413 nan 8.290 nan 0.000 0.481 216 L N 1.733 122.977 121.223 0.035 0.000 2.329 216 L HA 0.776 5.115 4.340 -0.001 0.000 0.279 216 L C 0.331 177.162 176.870 -0.066 0.000 1.014 216 L CA -0.705 54.071 54.840 -0.107 0.000 0.814 216 L CB 2.272 44.098 42.059 -0.389 0.000 1.257 216 L HN 0.555 nan 8.230 nan 0.000 0.424 217 T N 1.205 115.710 114.554 -0.083 0.000 2.754 217 T HA 0.632 4.982 4.350 -0.001 0.000 0.296 217 T C -1.794 172.870 174.700 -0.060 0.000 1.205 217 T CA -0.453 61.616 62.100 -0.052 0.000 1.009 217 T CB 2.172 71.013 68.868 -0.045 0.000 1.368 217 T HN 0.788 nan 8.240 nan 0.000 0.509 218 E N 0.234 120.411 120.200 -0.039 0.000 2.413 218 E HA 0.558 4.908 4.350 -0.001 0.000 0.277 218 E C -2.609 173.981 176.600 -0.017 0.000 0.958 218 E CA -1.702 54.682 56.400 -0.027 0.000 0.779 218 E CB 1.288 30.974 29.700 -0.024 0.000 1.278 218 E HN 0.179 nan 8.360 nan 0.000 0.456 219 P HA -0.208 nan 4.420 nan 0.000 0.218 219 P C 1.140 178.438 177.300 -0.003 0.000 1.148 219 P CA 1.909 65.007 63.100 -0.004 0.000 0.822 219 P CB 0.128 31.834 31.700 0.010 0.000 0.784 220 S N -0.636 115.066 115.700 0.003 0.000 2.481 220 S HA -0.077 4.393 4.470 -0.001 0.000 0.231 220 S C 1.623 176.225 174.600 0.003 0.000 0.996 220 S CA 0.846 59.051 58.200 0.009 0.000 0.942 220 S CB -1.247 61.964 63.200 0.018 0.000 0.768 220 S HN 0.301 nan 8.310 nan 0.000 0.520 221 I N -2.650 117.915 120.570 -0.009 0.000 4.139 221 I HA 0.469 4.639 4.170 -0.001 0.000 0.335 221 I C 1.785 177.883 176.117 -0.031 0.000 1.327 221 I CA -0.326 60.961 61.300 -0.021 0.000 1.112 221 I CB -0.117 37.867 38.000 -0.027 0.000 1.058 221 I HN 0.153 nan 8.210 nan 0.000 0.396 222 I N 1.863 122.415 120.570 -0.030 0.000 2.361 222 I HA -0.207 3.963 4.170 -0.001 0.000 0.251 222 I C 2.601 178.695 176.117 -0.039 0.000 1.133 222 I CA 1.513 62.789 61.300 -0.039 0.000 1.413 222 I CB 0.217 38.189 38.000 -0.047 0.000 1.073 222 I HN 0.389 nan 8.210 nan 0.000 0.424 223 A N 0.443 123.244 122.820 -0.031 0.000 1.929 223 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 223 A C 2.426 180.002 177.584 -0.013 0.000 1.176 223 A CA 1.367 53.390 52.037 -0.023 0.000 0.628 223 A CB -0.752 18.241 19.000 -0.012 0.000 0.816 223 A HN 0.510 nan 8.150 nan 0.000 0.444 224 A N -0.572 122.235 122.820 -0.022 0.000 1.929 224 A HA 0.037 4.357 4.320 -0.001 0.000 0.216 224 A C 0.930 178.478 177.584 -0.059 0.000 1.176 224 A CA 1.095 53.110 52.037 -0.036 0.000 0.628 224 A CB -0.100 18.868 19.000 -0.054 0.000 0.816 224 A HN 0.525 nan 8.150 nan 0.000 0.444 225 E N 0.132 120.296 120.200 -0.060 0.000 2.795 225 E HA 0.280 4.629 4.350 -0.001 0.000 0.226 225 E C -2.866 173.720 176.600 -0.023 0.000 1.088 225 E CA -2.124 54.246 56.400 -0.051 0.000 0.812 225 E CB 1.448 31.099 29.700 -0.083 0.000 1.328 225 E HN 0.258 nan 8.360 nan 0.000 0.410 226 P HA 0.123 nan 4.420 nan 0.000 0.275 226 P C -2.535 174.765 177.300 -0.001 0.000 1.228 226 P CA -1.700 61.392 63.100 -0.012 0.000 0.786 226 P CB 0.065 31.766 31.700 0.002 0.000 0.927 227 P HA -0.017 nan 4.420 nan 0.000 0.271 227 P C -0.093 177.257 177.300 0.083 0.000 1.226 227 P CA 0.132 63.216 63.100 -0.028 0.000 0.765 227 P CB 0.319 31.873 31.700 -0.243 0.000 0.835 228 N N 4.992 123.760 118.700 0.113 0.000 2.412 228 N HA -0.023 4.716 4.740 -0.001 0.000 0.254 228 N C -1.143 174.522 175.510 0.259 0.000 1.232 228 N CA -1.090 52.048 53.050 0.147 0.000 0.880 228 N CB 0.568 39.123 38.487 0.114 0.000 1.076 228 N HN 0.257 nan 8.380 nan 0.000 0.458 229 P HA -0.135 nan 4.420 nan 0.000 0.223 229 P C 1.556 178.930 177.300 0.125 0.000 1.144 229 P CA 0.831 63.996 63.100 0.107 0.000 0.783 229 P CB 0.244 31.952 31.700 0.013 0.000 0.771 230 I N -0.568 120.105 120.570 0.172 0.000 2.493 230 I HA -0.085 4.084 4.170 -0.001 0.000 0.254 230 I C 0.258 176.584 176.117 0.348 0.000 1.160 230 I CA 0.461 61.894 61.300 0.223 0.000 1.445 230 I CB 0.140 38.232 38.000 0.154 0.000 1.086 230 I HN -0.302 nan 8.210 nan 0.000 0.433 231 V N 4.202 124.317 119.914 0.335 0.000 2.475 231 V HA -0.107 4.013 4.120 -0.001 0.000 0.292 231 V C 0.983 177.322 176.094 0.408 0.000 1.003 231 V CA 0.603 63.128 62.300 0.375 0.000 1.120 231 V CB 0.066 32.051 31.823 0.269 0.000 0.937 231 V HN 0.580 nan 8.190 nan 0.000 0.476 232 N N 3.549 122.438 118.700 0.315 0.000 2.220 232 N HA 0.016 4.755 4.740 -0.001 0.000 0.195 232 N C 0.188 175.767 175.510 0.114 0.000 1.123 232 N CA -0.002 53.153 53.050 0.174 0.000 0.874 232 N CB 0.612 39.131 38.487 0.054 0.000 0.995 232 N HN 0.760 nan 8.380 nan 0.000 0.498 233 E N 0.930 121.210 120.200 0.134 0.000 2.402 233 E HA 0.192 4.542 4.350 -0.001 0.000 0.244 233 E C -1.341 175.303 176.600 0.074 0.000 0.945 233 E CA -0.706 55.743 56.400 0.082 0.000 0.774 233 E CB 1.734 31.457 29.700 0.038 0.000 1.296 233 E HN 0.096 nan 8.360 nan 0.000 0.414 234 L N 3.199 124.458 121.223 0.060 0.000 2.276 234 L HA 0.369 4.709 4.340 -0.001 0.000 0.286 234 L C -1.106 175.746 176.870 -0.031 0.000 1.061 234 L CA -0.488 54.330 54.840 -0.037 0.000 0.807 234 L CB 1.234 43.174 42.059 -0.199 0.000 1.177 234 L HN 0.175 nan 8.230 nan 0.000 0.429 235 V N 6.736 126.618 119.914 -0.052 0.000 2.588 235 V HA 0.496 4.616 4.120 -0.001 0.000 0.304 235 V C 0.000 176.053 176.094 -0.069 0.000 1.042 235 V CA -0.567 61.695 62.300 -0.062 0.000 0.877 235 V CB 1.544 33.318 31.823 -0.082 0.000 0.996 235 V HN 0.859 nan 8.190 nan 0.000 0.425 239 D N -1.311 119.096 120.400 0.012 0.000 2.759 239 D HA 0.301 4.941 4.640 -0.001 0.000 0.321 239 D C 0.631 176.928 176.300 -0.005 0.000 1.267 239 D CA -0.882 53.126 54.000 0.013 0.000 0.933 239 D CB 0.134 40.952 40.800 0.030 0.000 1.431 239 D HN -0.269 nan 8.370 nan 0.000 0.504 240 I N -0.112 120.460 120.570 0.002 0.000 2.226 240 I HA -0.149 4.021 4.170 -0.001 0.000 0.245 240 I C 1.712 177.802 176.117 -0.045 0.000 1.100 240 I CA 1.517 62.807 61.300 -0.017 0.000 1.374 240 I CB -0.912 37.092 38.000 0.007 0.000 1.057 240 I HN 0.507 nan 8.210 nan 0.000 0.413 241 E N 0.820 121.016 120.200 -0.006 0.000 2.150 241 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 241 E C 2.134 178.735 176.600 0.001 0.000 0.985 241 E CA 1.026 57.426 56.400 -0.000 0.000 0.814 241 E CB -0.113 29.640 29.700 0.089 0.000 0.752 241 E HN 0.382 nan 8.360 nan 0.000 0.466 242 K N -0.060 120.346 120.400 0.010 0.000 2.228 242 K HA 0.007 4.327 4.320 -0.001 0.000 0.202 242 K C 2.117 178.688 176.600 -0.048 0.000 1.051 242 K CA 0.547 56.841 56.287 0.011 0.000 0.960 242 K CB 0.055 32.568 32.500 0.021 0.000 0.743 242 K HN -0.048 nan 8.250 nan 0.000 0.458 243 R N 1.097 121.535 120.500 -0.103 0.000 2.075 243 R HA -0.060 4.279 4.340 -0.001 0.000 0.232 243 R C 2.002 178.151 176.300 -0.252 0.000 1.126 243 R CA 1.061 57.023 56.100 -0.230 0.000 0.963 243 R CB -0.129 30.037 30.300 -0.224 0.000 0.858 243 R HN 0.113 nan 8.270 nan 0.000 0.435 244 L N 0.351 121.492 121.223 -0.137 0.000 2.093 244 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 244 L C 2.548 179.452 176.870 0.057 0.000 1.085 244 L CA 1.546 56.308 54.840 -0.129 0.000 0.755 244 L CB -0.385 41.167 42.059 -0.844 0.000 0.904 244 L HN 0.353 nan 8.230 nan 0.000 0.435 245 E N 0.400 120.646 120.200 0.077 0.000 2.051 245 E HA -0.238 4.112 4.350 -0.001 0.000 0.192 245 E C 2.243 178.902 176.600 0.099 0.000 0.991 245 E CA 1.234 57.746 56.400 0.186 0.000 0.799 245 E CB -0.039 29.757 29.700 0.159 0.000 0.748 245 E HN 0.407 nan 8.360 nan 0.000 0.449 246 A N 0.423 123.260 122.820 0.028 0.000 1.917 246 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 246 A C 1.960 179.560 177.584 0.026 0.000 1.182 246 A CA 1.556 53.590 52.037 -0.006 0.000 0.633 246 A CB -1.015 17.916 19.000 -0.116 0.000 0.819 246 A HN 0.388 nan 8.150 nan 0.000 0.448 247 F N 0.029 120.030 119.950 0.085 0.000 2.065 247 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 247 F C 2.627 178.433 175.800 0.011 0.000 1.112 247 F CA 1.910 59.972 58.000 0.103 0.000 1.212 247 F CB -0.885 38.318 39.000 0.339 0.000 0.975 247 F HN 0.207 nan 8.300 nan 0.000 0.476 248 V N -2.314 117.766 119.914 0.275 0.000 2.951 248 V HA 0.087 4.207 4.120 -0.001 0.000 0.255 248 V C 1.367 177.414 176.094 -0.078 0.000 1.088 248 V CA 0.332 62.699 62.300 0.112 0.000 1.109 248 V CB -0.508 31.446 31.823 0.218 0.000 0.724 248 V HN 0.041 nan 8.190 nan 0.000 0.471 252 H N 0.984 120.020 119.070 -0.056 0.000 2.750 252 H HA 0.481 5.036 4.556 -0.001 0.000 0.263 252 H C 1.088 176.368 175.328 -0.081 0.000 0.964 252 H CA 0.768 56.783 56.048 -0.055 0.000 1.205 252 H CB 1.245 30.981 29.762 -0.043 0.000 1.454 252 H HN 0.998 nan 8.280 nan 0.000 0.503 253 G N 0.010 108.790 108.800 -0.033 0.000 2.684 253 G HA2 0.576 4.536 3.960 -0.001 0.000 0.290 253 G HA3 0.576 4.536 3.960 -0.001 0.000 0.290 253 G C -1.652 173.132 174.900 -0.193 0.000 1.425 253 G CA -0.716 44.327 45.100 -0.094 0.000 0.822 253 G HN 0.071 nan 8.290 nan 0.000 0.482 254 I N 0.500 120.935 120.570 -0.226 0.000 2.533 254 I HA 0.437 4.607 4.170 -0.001 0.000 0.290 254 I C -0.750 175.191 176.117 -0.293 0.000 1.056 254 I CA -0.638 60.445 61.300 -0.362 0.000 1.057 254 I CB 2.384 40.097 38.000 -0.478 0.000 1.240 254 I HN 0.195 nan 8.210 nan 0.000 0.423 255 I N 6.780 127.142 120.570 -0.347 0.000 2.378 255 I HA 0.471 4.641 4.170 -0.001 0.000 0.291 255 I C -0.677 175.204 176.117 -0.394 0.000 0.992 255 I CA -0.535 60.543 61.300 -0.370 0.000 1.154 255 I CB 1.904 39.657 38.000 -0.412 0.000 1.315 255 I HN 0.381 nan 8.210 nan 0.000 0.448 256 I N 6.486 126.864 120.570 -0.320 0.000 2.411 256 I HA 0.337 4.506 4.170 -0.001 0.000 0.284 256 I C -0.585 175.499 176.117 -0.055 0.000 1.012 256 I CA -0.364 60.885 61.300 -0.085 0.000 1.119 256 I CB 1.106 39.171 38.000 0.107 0.000 1.261 256 I HN 0.300 nan 8.210 nan 0.000 0.448 257 F N 6.456 126.532 119.950 0.210 0.000 2.368 257 F HA 0.481 5.007 4.527 -0.001 0.000 0.315 257 F C -1.907 173.980 175.800 0.145 0.000 1.145 257 F CA -2.366 55.767 58.000 0.222 0.000 1.095 257 F CB -0.061 39.007 39.000 0.113 0.000 1.286 257 F HN 0.207 nan 8.300 nan 0.000 0.530 258 P HA 0.248 nan 4.420 nan 0.000 0.266 258 P C -0.313 176.785 177.300 -0.336 0.000 1.195 258 P CA 0.231 62.993 63.100 -0.564 0.000 0.768 258 P CB 0.454 31.485 31.700 -1.115 0.000 0.838 259 G N 0.771 109.366 108.800 -0.342 0.000 2.663 259 G HA2 0.607 4.567 3.960 -0.001 0.000 0.299 259 G HA3 0.607 4.567 3.960 -0.001 0.000 0.299 259 G C -0.596 173.983 174.900 -0.534 0.000 1.372 259 G CA -0.267 44.659 45.100 -0.290 0.000 0.781 259 G HN 0.600 nan 8.290 nan 0.000 0.491 260 G N -1.011 107.410 108.800 -0.632 0.000 2.849 260 G HA2 0.641 4.600 3.960 -0.001 0.000 0.174 260 G HA3 0.641 4.600 3.960 -0.001 0.000 0.174 260 G C -1.025 173.225 174.900 -1.083 0.000 1.370 260 G CA -0.227 44.190 45.100 -1.137 0.000 1.040 260 G HN 0.437 nan 8.290 nan 0.000 0.582 261 P HA -0.025 nan 4.420 nan 0.000 0.220 261 P C 1.721 178.900 177.300 -0.202 0.000 1.148 261 P CA 1.636 64.626 63.100 -0.183 0.000 0.803 261 P CB -0.096 31.723 31.700 0.198 0.000 0.782 262 G N -0.063 108.621 108.800 -0.194 0.000 2.394 262 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.215 262 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.215 262 G C 1.477 176.210 174.900 -0.279 0.000 1.165 262 G CA 1.128 46.124 45.100 -0.173 0.000 0.784 262 G HN 0.183 nan 8.290 nan 0.000 0.535 263 T N 1.778 116.158 114.554 -0.291 0.000 2.788 263 T HA 0.043 4.393 4.350 -0.001 0.000 0.268 263 T C 2.793 177.312 174.700 -0.301 0.000 1.044 263 T CA 1.372 63.304 62.100 -0.281 0.000 1.139 263 T CB -0.294 68.477 68.868 -0.161 0.000 0.867 263 T HN 0.348 nan 8.240 nan 0.000 0.454 264 A N 1.531 124.114 122.820 -0.395 0.000 1.877 264 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 264 A C 2.228 179.570 177.584 -0.403 0.000 1.186 264 A CA 1.852 53.585 52.037 -0.508 0.000 0.620 264 A CB -0.711 17.661 19.000 -1.046 0.000 0.822 264 A HN 0.581 nan 8.150 nan 0.000 0.443 265 E N -0.152 119.847 120.200 -0.335 0.000 2.065 265 E HA -0.288 4.062 4.350 -0.001 0.000 0.201 265 E C 1.942 178.459 176.600 -0.138 0.000 1.016 265 E CA 1.897 58.239 56.400 -0.097 0.000 0.818 265 E CB -0.159 29.505 29.700 -0.060 0.000 0.749 265 E HN 0.777 nan 8.360 nan 0.000 0.453 266 E N 0.063 120.034 120.200 -0.381 0.000 2.072 266 E HA -0.178 4.171 4.350 -0.001 0.000 0.190 266 E C 2.175 178.558 176.600 -0.362 0.000 0.982 266 E CA 0.734 56.705 56.400 -0.715 0.000 0.803 266 E CB -0.130 28.557 29.700 -1.688 0.000 0.755 266 E HN 0.183 nan 8.360 nan 0.000 0.453 267 L N 1.093 122.212 121.223 -0.173 0.000 1.990 267 L HA -0.210 4.129 4.340 -0.001 0.000 0.213 267 L C 2.044 178.951 176.870 0.061 0.000 1.072 267 L CA 1.714 56.569 54.840 0.025 0.000 0.755 267 L CB -0.414 41.637 42.059 -0.014 0.000 0.889 267 L HN 0.114 nan 8.230 nan 0.000 0.432 268 L N -2.164 119.100 121.223 0.068 0.000 2.141 268 L HA -0.223 4.117 4.340 -0.001 0.000 0.209 268 L C 2.407 179.399 176.870 0.203 0.000 1.094 268 L CA 1.253 56.182 54.840 0.149 0.000 0.763 268 L CB -0.756 41.430 42.059 0.211 0.000 0.908 268 L HN 0.345 nan 8.230 nan 0.000 0.437 269 Y N 0.434 120.781 120.300 0.078 0.000 2.053 269 Y HA -0.352 4.198 4.550 -0.001 0.000 0.277 269 Y C 2.472 178.344 175.900 -0.046 0.000 1.159 269 Y CA 2.002 60.155 58.100 0.089 0.000 1.125 269 Y CB -0.193 38.292 38.460 0.042 0.000 0.969 269 Y HN 0.041 nan 8.280 nan 0.000 0.492 270 I N 0.093 120.722 120.570 0.098 0.000 2.226 270 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 270 I C 2.141 178.178 176.117 -0.134 0.000 1.100 270 I CA 1.460 62.760 61.300 0.001 0.000 1.374 270 I CB -0.706 37.452 38.000 0.263 0.000 1.057 270 I HN 0.349 nan 8.210 nan 0.000 0.413 271 L N -0.319 120.873 121.223 -0.052 0.000 2.093 271 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 271 L C 2.551 179.343 176.870 -0.129 0.000 1.085 271 L CA 1.225 56.026 54.840 -0.067 0.000 0.755 271 L CB -1.481 40.599 42.059 0.034 0.000 0.904 271 L HN 0.373 nan 8.230 nan 0.000 0.435 272 G N 0.711 109.452 108.800 -0.098 0.000 2.476 272 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 272 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 272 G C 1.016 175.660 174.900 -0.428 0.000 1.164 272 G CA 0.438 45.489 45.100 -0.081 0.000 0.768 272 G HN 0.161 nan 8.290 nan 0.000 0.560 277 P HA -0.135 nan 4.420 nan 0.000 0.217 277 P C 0.776 178.152 177.300 0.127 0.000 1.151 277 P CA 1.387 64.483 63.100 -0.006 0.000 0.849 277 P CB 0.317 31.955 31.700 -0.102 0.000 0.787 278 E N -1.384 119.010 120.200 0.323 0.000 2.516 278 E HA -0.051 4.298 4.350 -0.001 0.000 0.199 278 E C 0.668 177.368 176.600 0.165 0.000 1.069 278 E CA 0.280 56.832 56.400 0.252 0.000 0.876 278 E CB -0.356 29.501 29.700 0.262 0.000 0.843 278 E HN 0.290 nan 8.360 nan 0.000 0.530 279 N N -0.365 118.430 118.700 0.157 0.000 2.204 279 N HA 0.129 4.869 4.740 -0.001 0.000 0.219 279 N C 0.814 176.370 175.510 0.077 0.000 1.151 279 N CA 0.155 53.250 53.050 0.075 0.000 0.867 279 N CB 0.899 39.391 38.487 0.008 0.000 1.043 279 N HN 0.062 nan 8.380 nan 0.000 0.516 280 A N 1.062 123.943 122.820 0.101 0.000 2.015 280 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 280 A C 1.602 179.225 177.584 0.065 0.000 1.163 280 A CA 1.539 53.635 52.037 0.099 0.000 0.646 280 A CB -0.143 18.905 19.000 0.081 0.000 0.806 280 A HN 0.287 nan 8.150 nan 0.000 0.448 281 D N -0.609 119.832 120.400 0.069 0.000 2.339 281 D HA -0.032 4.607 4.640 -0.001 0.000 0.217 281 D C 0.132 176.383 176.300 -0.082 0.000 1.050 281 D CA 0.003 54.041 54.000 0.063 0.000 0.856 281 D CB -0.434 40.458 40.800 0.154 0.000 0.922 281 D HN 0.307 nan 8.370 nan 0.000 0.518 282 Q N 2.407 122.126 119.800 -0.136 0.000 2.262 282 Q HA 0.186 4.525 4.340 -0.001 0.000 0.272 282 Q C -1.733 174.125 176.000 -0.237 0.000 1.076 282 Q CA -0.766 54.831 55.803 -0.342 0.000 0.905 282 Q CB 0.963 29.602 28.738 -0.165 0.000 1.182 282 Q HN 0.364 nan 8.270 nan 0.000 0.390 286 I N 0.979 121.542 120.570 -0.012 0.000 2.439 286 I HA 0.427 4.597 4.170 -0.001 0.000 0.285 286 I C -0.470 175.647 176.117 0.001 0.000 1.021 286 I CA -0.936 60.357 61.300 -0.012 0.000 1.091 286 I CB 2.298 40.329 38.000 0.052 0.000 1.242 286 I HN 0.028 nan 8.210 nan 0.000 0.439 287 V N 7.240 127.111 119.914 -0.071 0.000 2.378 287 V HA 0.371 4.490 4.120 -0.001 0.000 0.288 287 V C -0.201 175.803 176.094 -0.152 0.000 1.016 287 V CA -0.623 61.621 62.300 -0.092 0.000 0.840 287 V CB 1.712 33.467 31.823 -0.113 0.000 0.994 287 V HN 0.381 nan 8.190 nan 0.000 0.431 288 L N 4.659 125.782 121.223 -0.166 0.000 2.290 288 L HA 0.671 5.010 4.340 -0.001 0.000 0.284 288 L C 0.359 176.921 176.870 -0.514 0.000 1.078 288 L CA 0.869 55.516 54.840 -0.323 0.000 0.815 288 L CB 1.451 43.269 42.059 -0.402 0.000 1.162 288 L HN 0.772 nan 8.230 nan 0.000 0.435 289 T N 1.894 116.236 114.554 -0.353 0.000 2.923 289 T HA 0.871 5.221 4.350 -0.001 0.000 0.311 289 T C -0.615 174.247 174.700 0.271 0.000 1.183 289 T CA -0.148 61.889 62.100 -0.104 0.000 1.020 289 T CB 1.469 70.353 68.868 0.026 0.000 1.165 289 T HN 0.814 nan 8.240 nan 0.000 0.482 290 G N 3.189 112.051 108.800 0.103 0.000 2.559 290 G HA2 0.691 4.651 3.960 -0.001 0.000 0.291 290 G HA3 0.691 4.651 3.960 -0.001 0.000 0.291 290 G C -3.368 170.953 174.900 -0.966 0.000 1.424 290 G CA -0.970 44.005 45.100 -0.207 0.000 0.786 290 G HN 0.596 nan 8.290 nan 0.000 0.485 291 P HA 0.191 nan 4.420 nan 0.000 0.272 291 P C 0.546 177.721 177.300 -0.207 0.000 1.240 291 P CA -0.235 62.514 63.100 -0.584 0.000 0.791 291 P CB 1.547 33.087 31.700 -0.266 0.000 0.978 292 K N 1.961 122.308 120.400 -0.087 0.000 2.097 292 K HA -0.268 4.051 4.320 -0.001 0.000 0.214 292 K C 2.149 178.747 176.600 -0.004 0.000 1.052 292 K CA 2.781 59.058 56.287 -0.016 0.000 0.932 292 K CB -0.922 31.582 32.500 0.007 0.000 0.716 292 K HN 0.604 nan 8.250 nan 0.000 0.455 293 Q N -0.449 119.338 119.800 -0.021 0.000 2.439 293 Q HA -0.080 4.260 4.340 -0.001 0.000 0.211 293 Q C 1.329 177.323 176.000 -0.009 0.000 0.978 293 Q CA 1.513 57.308 55.803 -0.012 0.000 0.897 293 Q CB -0.154 28.571 28.738 -0.022 0.000 0.956 293 Q HN 0.314 nan 8.270 nan 0.000 0.483 294 S N -0.807 114.885 115.700 -0.013 0.000 2.605 294 S HA 0.032 4.502 4.470 -0.001 0.000 0.217 294 S C 1.451 176.138 174.600 0.145 0.000 0.958 294 S CA 0.135 58.337 58.200 0.004 0.000 0.919 294 S CB 0.236 63.377 63.200 -0.097 0.000 0.780 294 S HN 0.516 nan 8.310 nan 0.000 0.507 295 E N 1.443 121.728 120.200 0.142 0.000 2.085 295 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 295 E C 2.114 178.811 176.600 0.161 0.000 0.994 295 E CA 1.299 57.806 56.400 0.178 0.000 0.801 295 E CB -0.447 29.317 29.700 0.107 0.000 0.743 295 E HN 0.743 nan 8.360 nan 0.000 0.453 296 A N 0.114 122.999 122.820 0.108 0.000 1.898 296 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 296 A C 2.023 179.648 177.584 0.069 0.000 1.181 296 A CA 1.448 53.532 52.037 0.079 0.000 0.620 296 A CB -0.997 18.037 19.000 0.056 0.000 0.819 296 A HN 0.578 nan 8.150 nan 0.000 0.442 297 Y N -0.398 119.866 120.300 -0.059 0.000 2.069 297 Y HA -0.322 4.228 4.550 -0.001 0.000 0.278 297 Y C 1.958 177.777 175.900 -0.134 0.000 1.175 297 Y CA 2.483 60.490 58.100 -0.155 0.000 1.134 297 Y CB -0.515 37.758 38.460 -0.312 0.000 0.965 297 Y HN 0.274 nan 8.280 nan 0.000 0.498 298 F N 0.074 120.081 119.950 0.095 0.000 2.206 298 F HA -0.054 4.472 4.527 -0.001 0.000 0.298 298 F C 2.553 178.343 175.800 -0.018 0.000 1.090 298 F CA 1.456 59.466 58.000 0.017 0.000 1.323 298 F CB -0.733 38.346 39.000 0.132 0.000 1.028 298 F HN -0.058 nan 8.300 nan 0.000 0.492 299 R N -0.465 120.144 120.500 0.181 0.000 2.083 299 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 299 R C 2.568 178.902 176.300 0.058 0.000 1.137 299 R CA 1.710 57.875 56.100 0.108 0.000 0.951 299 R CB -0.855 29.495 30.300 0.083 0.000 0.851 299 R HN 0.251 nan 8.270 nan 0.000 0.434 300 S N 0.775 116.473 115.700 -0.003 0.000 2.368 300 S HA -0.146 4.324 4.470 -0.001 0.000 0.225 300 S C 1.930 176.497 174.600 -0.054 0.000 1.030 300 S CA 1.169 59.343 58.200 -0.044 0.000 0.999 300 S CB -0.165 62.976 63.200 -0.099 0.000 0.844 300 S HN 0.253 nan 8.310 nan 0.000 0.459 301 L N 1.987 123.113 121.223 -0.161 0.000 2.027 301 L HA 0.013 4.352 4.340 -0.001 0.000 0.206 301 L C 2.079 179.002 176.870 0.089 0.000 1.074 301 L CA 2.630 57.400 54.840 -0.116 0.000 0.745 301 L CB -1.094 40.779 42.059 -0.308 0.000 0.898 301 L HN 0.417 nan 8.230 nan 0.000 0.433 302 D N -0.613 119.866 120.400 0.131 0.000 2.123 302 D HA -0.280 4.360 4.640 -0.001 0.000 0.196 302 D C 2.239 178.641 176.300 0.171 0.000 0.992 302 D CA 1.653 55.770 54.000 0.195 0.000 0.833 302 D CB -0.096 40.842 40.800 0.230 0.000 0.954 302 D HN 0.343 nan 8.370 nan 0.000 0.455 303 K N -1.002 119.476 120.400 0.129 0.000 2.009 303 K HA -0.188 4.132 4.320 -0.001 0.000 0.210 303 K C 2.151 178.818 176.600 0.113 0.000 1.049 303 K CA 1.219 57.567 56.287 0.102 0.000 0.929 303 K CB -0.527 32.020 32.500 0.078 0.000 0.714 303 K HN 0.211 nan 8.250 nan 0.000 0.440 304 F N 1.589 121.540 119.950 0.000 0.000 2.120 304 F HA -0.283 4.243 4.527 -0.001 0.000 0.300 304 F C 1.830 177.647 175.800 0.028 0.000 1.095 304 F CA 1.293 59.294 58.000 0.001 0.000 1.249 304 F CB -0.059 38.926 39.000 -0.024 0.000 0.995 304 F HN 0.038 nan 8.300 nan 0.000 0.480 305 I N 0.572 121.239 120.570 0.161 0.000 2.179 305 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 305 I C 2.676 178.811 176.117 0.031 0.000 1.088 305 I CA 2.144 63.501 61.300 0.096 0.000 1.357 305 I CB -1.915 36.170 38.000 0.142 0.000 1.051 305 I HN 0.330 nan 8.210 nan 0.000 0.409 306 T N -2.371 112.221 114.554 0.065 0.000 2.985 306 T HA -0.073 4.277 4.350 -0.001 0.000 0.266 306 T C 1.429 176.116 174.700 -0.022 0.000 1.076 306 T CA 0.804 62.930 62.100 0.043 0.000 1.135 306 T CB -0.266 68.639 68.868 0.061 0.000 0.890 306 T HN 0.119 nan 8.240 nan 0.000 0.480 307 D N 1.860 122.218 120.400 -0.069 0.000 2.264 307 D HA -0.022 4.618 4.640 -0.001 0.000 0.208 307 D C 2.369 178.563 176.300 -0.176 0.000 0.966 307 D CA 1.757 55.688 54.000 -0.115 0.000 0.864 307 D CB -0.156 40.568 40.800 -0.128 0.000 0.933 307 D HN 0.750 nan 8.370 nan 0.000 0.499 308 T N -2.498 111.909 114.554 -0.245 0.000 3.071 308 T HA 0.148 4.498 4.350 -0.001 0.000 0.239 308 T C 2.042 176.675 174.700 -0.111 0.000 0.997 308 T CA -0.097 61.853 62.100 -0.250 0.000 1.134 308 T CB -0.281 68.311 68.868 -0.461 0.000 0.928 308 T HN 0.041 nan 8.240 nan 0.000 0.453 309 L N 0.882 122.069 121.223 -0.060 0.000 2.416 309 L HA 0.486 4.826 4.340 -0.001 0.000 0.216 309 L C 1.460 178.343 176.870 0.022 0.000 1.098 309 L CA 0.360 55.204 54.840 0.007 0.000 0.840 309 L CB -0.538 41.553 42.059 0.053 0.000 0.981 309 L HN 0.745 nan 8.230 nan 0.000 0.462 310 G N 0.029 108.837 108.800 0.012 0.000 2.541 310 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.686 310 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.686 310 G C 0.112 175.033 174.900 0.036 0.000 1.286 310 G CA -0.576 44.534 45.100 0.017 0.000 0.894 310 G HN -0.044 nan 8.290 nan 0.000 0.575 311 E N -0.176 120.037 120.200 0.020 0.000 2.268 311 E HA -0.048 4.302 4.350 -0.001 0.000 0.195 311 E C 2.765 179.372 176.600 0.011 0.000 0.995 311 E CA 1.414 57.821 56.400 0.012 0.000 0.836 311 E CB -0.290 29.407 29.700 -0.005 0.000 0.763 311 E HN 0.930 nan 8.360 nan 0.000 0.491 312 A N 0.963 123.800 122.820 0.028 0.000 2.178 312 A HA -0.042 4.278 4.320 -0.001 0.000 0.218 312 A C 2.271 179.920 177.584 0.109 0.000 1.157 312 A CA 1.418 53.480 52.037 0.041 0.000 0.689 312 A CB -0.243 18.790 19.000 0.056 0.000 0.787 312 A HN 0.233 nan 8.150 nan 0.000 0.465 313 A N -0.621 122.287 122.820 0.147 0.000 2.016 313 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 313 A C 2.157 179.888 177.584 0.244 0.000 1.162 313 A CA 0.910 53.114 52.037 0.279 0.000 0.662 313 A CB -0.338 18.824 19.000 0.270 0.000 0.812 313 A HN 0.457 nan 8.150 nan 0.000 0.450 314 R N 0.190 120.691 120.500 0.001 0.000 2.189 314 R HA -0.097 4.242 4.340 -0.001 0.000 0.218 314 R C 1.814 177.859 176.300 -0.425 0.000 1.074 314 R CA 1.392 57.279 56.100 -0.354 0.000 0.991 314 R CB -0.136 30.009 30.300 -0.258 0.000 0.883 314 R HN 0.760 nan 8.270 nan 0.000 0.457 315 K N -1.157 119.064 120.400 -0.298 0.000 2.486 315 K HA -0.087 4.233 4.320 -0.001 0.000 0.194 315 K C 0.517 176.883 176.600 -0.389 0.000 1.033 315 K CA 1.315 57.385 56.287 -0.361 0.000 1.004 315 K CB 0.030 32.299 32.500 -0.386 0.000 0.798 315 K HN 0.311 nan 8.250 nan 0.000 0.495 316 H N -0.738 118.301 119.070 -0.052 0.000 2.586 316 H HA 0.154 4.709 4.556 -0.000 0.000 0.273 316 H C -0.685 174.728 175.328 0.141 0.000 0.997 316 H CA -0.100 55.980 56.048 0.053 0.000 1.177 316 H CB 0.314 30.141 29.762 0.108 0.000 1.471 316 H HN 0.369 nan 8.280 nan 0.000 0.538 317 Y N -1.851 118.476 120.300 0.046 0.000 2.655 317 Y HA 0.650 5.200 4.550 -0.001 0.000 0.336 317 Y C -0.867 175.012 175.900 -0.035 0.000 1.154 317 Y CA -1.521 56.581 58.100 0.003 0.000 1.055 317 Y CB 1.178 39.649 38.460 0.018 0.000 1.295 317 Y HN -0.083 nan 8.280 nan 0.000 0.465 318 S N 0.842 116.576 115.700 0.057 0.000 2.667 318 S HA 0.825 5.294 4.470 -0.001 0.000 0.292 318 S C -1.427 173.192 174.600 0.032 0.000 1.126 318 S CA -0.859 57.321 58.200 -0.034 0.000 0.881 318 S CB 1.890 65.047 63.200 -0.073 0.000 1.132 318 S HN 0.697 nan 8.310 nan 0.000 0.492 319 I N 1.163 121.711 120.570 -0.037 0.000 2.378 319 I HA 0.647 4.817 4.170 -0.001 0.000 0.291 319 I C -0.185 175.857 176.117 -0.126 0.000 0.992 319 I CA -0.741 60.478 61.300 -0.135 0.000 1.154 319 I CB 1.814 39.732 38.000 -0.136 0.000 1.315 319 I HN 0.891 nan 8.210 nan 0.000 0.448 320 A N 7.901 130.629 122.820 -0.155 0.000 2.360 320 A HA 0.670 4.990 4.320 -0.001 0.000 0.309 320 A C -0.605 176.959 177.584 -0.034 0.000 1.311 320 A CA -0.446 51.550 52.037 -0.068 0.000 0.805 320 A CB 0.276 19.256 19.000 -0.034 0.000 1.144 320 A HN 0.510 nan 8.150 nan 0.000 0.486 321 I N 2.005 122.566 120.570 -0.013 0.000 2.353 321 I HA 0.244 4.413 4.170 -0.001 0.000 0.293 321 I C 0.559 176.706 176.117 0.050 0.000 0.992 321 I CA 0.403 61.707 61.300 0.008 0.000 1.268 321 I CB 0.969 38.986 38.000 0.029 0.000 1.387 321 I HN 0.867 nan 8.210 nan 0.000 0.478 322 D N 4.499 124.928 120.400 0.049 0.000 2.746 322 D HA -0.240 4.399 4.640 -0.001 0.000 0.236 322 D C -0.356 176.078 176.300 0.222 0.000 1.129 322 D CA 0.767 54.855 54.000 0.147 0.000 0.691 322 D CB -0.856 39.984 40.800 0.067 0.000 1.077 322 D HN 0.649 nan 8.370 nan 0.000 0.432 323 N N -0.454 118.421 118.700 0.292 0.000 2.732 323 N HA 0.253 4.993 4.740 -0.001 0.000 0.247 323 N C -2.255 173.333 175.510 0.130 0.000 1.305 323 N CA -1.195 51.953 53.050 0.165 0.000 0.762 323 N CB 1.415 39.953 38.487 0.087 0.000 1.361 323 N HN -0.081 nan 8.380 nan 0.000 0.545 324 P HA -0.022 nan 4.420 nan 0.000 0.217 324 P C 1.089 178.349 177.300 -0.067 0.000 1.150 324 P CA 0.967 63.979 63.100 -0.147 0.000 0.832 324 P CB 0.427 31.953 31.700 -0.289 0.000 0.787 325 A N -0.129 122.670 122.820 -0.034 0.000 1.933 325 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 325 A C 2.346 179.915 177.584 -0.026 0.000 1.175 325 A CA 1.840 53.860 52.037 -0.028 0.000 0.628 325 A CB -1.239 17.752 19.000 -0.015 0.000 0.814 325 A HN 0.098 nan 8.150 nan 0.000 0.444 326 E N 0.282 120.476 120.200 -0.010 0.000 2.077 326 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 326 E C 2.080 178.664 176.600 -0.027 0.000 0.989 326 E CA 1.508 57.900 56.400 -0.013 0.000 0.800 326 E CB -0.502 29.199 29.700 0.001 0.000 0.746 326 E HN 0.469 nan 8.360 nan 0.000 0.452 327 A N 0.714 123.519 122.820 -0.024 0.000 1.883 327 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 327 A C 2.432 179.976 177.584 -0.067 0.000 1.186 327 A CA 2.404 54.410 52.037 -0.051 0.000 0.624 327 A CB -1.065 17.905 19.000 -0.050 0.000 0.822 327 A HN 0.369 nan 8.150 nan 0.000 0.444 328 A N 0.401 123.183 122.820 -0.063 0.000 1.968 328 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 328 A C 2.196 179.742 177.584 -0.063 0.000 1.169 328 A CA 1.564 53.560 52.037 -0.069 0.000 0.638 328 A CB -0.479 18.477 19.000 -0.075 0.000 0.812 328 A HN 0.731 nan 8.150 nan 0.000 0.446 329 R N -0.319 120.149 120.500 -0.053 0.000 2.115 329 R HA 0.113 4.452 4.340 -0.001 0.000 0.226 329 R C 0.791 177.063 176.300 -0.048 0.000 1.100 329 R CA 0.543 56.614 56.100 -0.048 0.000 0.980 329 R CB -0.746 29.530 30.300 -0.039 0.000 0.875 329 R HN 0.402 nan 8.270 nan 0.000 0.445 333 N N 2.749 121.419 118.700 -0.049 0.000 2.289 333 N HA 0.164 4.904 4.740 -0.001 0.000 0.184 333 N C 0.885 176.371 175.510 -0.041 0.000 1.016 333 N CA 1.162 54.186 53.050 -0.042 0.000 0.872 333 N CB -0.659 37.805 38.487 -0.037 0.000 0.973 333 N HN 0.667 nan 8.380 nan 0.000 0.433 337 L N 0.683 121.900 121.223 -0.011 0.000 2.056 337 L HA -0.031 4.309 4.340 -0.001 0.000 0.207 337 L C 1.909 178.811 176.870 0.054 0.000 1.078 337 L CA 1.706 56.558 54.840 0.020 0.000 0.749 337 L CB -0.738 41.324 42.059 0.005 0.000 0.901 337 L HN -0.083 nan 8.230 nan 0.000 0.433 338 V N -0.033 119.896 119.914 0.024 0.000 2.295 338 V HA -0.291 3.829 4.120 -0.001 0.000 0.246 338 V C 2.779 178.932 176.094 0.099 0.000 1.049 338 V CA 2.009 64.349 62.300 0.065 0.000 1.024 338 V CB -0.702 31.135 31.823 0.024 0.000 0.648 338 V HN 0.456 nan 8.190 nan 0.000 0.447 339 R N -0.460 120.027 120.500 -0.022 0.000 2.112 339 R HA -0.288 4.052 4.340 -0.001 0.000 0.242 339 R C 2.462 178.890 176.300 0.213 0.000 1.137 339 R CA 2.374 58.484 56.100 0.017 0.000 0.944 339 R CB -0.389 29.832 30.300 -0.132 0.000 0.857 339 R HN 0.475 nan 8.270 nan 0.000 0.435 340 Q N -0.203 119.676 119.800 0.131 0.000 2.050 340 Q HA -0.200 4.140 4.340 -0.001 0.000 0.202 340 Q C 2.014 178.094 176.000 0.133 0.000 0.980 340 Q CA 1.789 57.665 55.803 0.122 0.000 0.840 340 Q CB -0.494 28.294 28.738 0.083 0.000 0.898 340 Q HN 0.456 nan 8.270 nan 0.000 0.424 341 H N -0.203 118.913 119.070 0.078 0.000 2.352 341 H HA -0.092 4.464 4.556 -0.001 0.000 0.299 341 H C 1.529 176.915 175.328 0.096 0.000 1.097 341 H CA 1.610 57.703 56.048 0.074 0.000 1.311 341 H CB 0.342 30.141 29.762 0.063 0.000 1.377 341 H HN 0.116 nan 8.280 nan 0.000 0.504 342 R N 1.039 121.615 120.500 0.127 0.000 2.096 342 R HA -0.059 4.280 4.340 -0.001 0.000 0.235 342 R C 2.462 178.761 176.300 -0.002 0.000 1.127 342 R CA 0.814 56.972 56.100 0.097 0.000 0.968 342 R CB -0.354 30.133 30.300 0.310 0.000 0.861 342 R HN 0.434 nan 8.270 nan 0.000 0.440 343 K N 0.479 120.899 120.400 0.033 0.000 2.103 343 K HA -0.092 4.228 4.320 -0.001 0.000 0.204 343 K C 1.560 178.132 176.600 -0.046 0.000 1.052 343 K CA 1.223 57.500 56.287 -0.018 0.000 0.945 343 K CB -0.047 32.466 32.500 0.023 0.000 0.722 343 K HN 0.035 nan 8.250 nan 0.000 0.443 344 D N 0.965 121.328 120.400 -0.061 0.000 2.158 344 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 344 D C 1.372 177.601 176.300 -0.118 0.000 0.995 344 D CA 1.215 55.166 54.000 -0.082 0.000 0.846 344 D CB 0.085 40.835 40.800 -0.082 0.000 0.941 344 D HN 0.034 nan 8.370 nan 0.000 0.456 345 K N 0.443 120.730 120.400 -0.188 0.000 2.404 345 K HA 0.063 4.383 4.320 -0.001 0.000 0.194 345 K C 0.039 176.595 176.600 -0.074 0.000 1.023 345 K CA -0.056 56.143 56.287 -0.146 0.000 1.094 345 K CB 0.444 32.815 32.500 -0.215 0.000 0.841 345 K HN 0.221 nan 8.250 nan 0.000 0.523 346 E N 1.593 121.753 120.200 -0.067 0.000 2.440 346 E HA -0.204 4.145 4.350 -0.001 0.000 0.246 346 E C -0.261 176.319 176.600 -0.034 0.000 1.165 346 E CA 0.571 56.939 56.400 -0.054 0.000 0.726 346 E CB -0.667 29.001 29.700 -0.053 0.000 1.271 346 E HN 0.256 nan 8.360 nan 0.000 0.397 347 D N -0.866 119.531 120.400 -0.006 0.000 2.487 347 D HA 0.614 5.254 4.640 -0.001 0.000 0.262 347 D C -0.232 176.125 176.300 0.095 0.000 1.130 347 D CA 0.051 54.104 54.000 0.088 0.000 1.038 347 D CB 1.058 41.933 40.800 0.125 0.000 1.142 347 D HN 0.133 nan 8.370 nan 0.000 0.575 348 A N 0.729 123.690 122.820 0.236 0.000 2.327 348 A HA 0.222 4.542 4.320 -0.001 0.000 0.283 348 A C 0.372 178.128 177.584 0.287 0.000 1.127 348 A CA -0.269 51.901 52.037 0.221 0.000 0.810 348 A CB 0.126 19.351 19.000 0.376 0.000 1.066 348 A HN 0.594 nan 8.150 nan 0.000 0.492 349 Y N 1.481 121.893 120.300 0.187 0.000 2.128 349 Y HA -0.148 4.401 4.550 -0.001 0.000 0.284 349 Y C 2.650 178.739 175.900 0.316 0.000 1.154 349 Y CA 2.192 60.403 58.100 0.184 0.000 1.149 349 Y CB -0.612 37.910 38.460 0.103 0.000 0.976 349 Y HN 0.569 nan 8.280 nan 0.000 0.505 350 S N -1.863 114.114 115.700 0.461 0.000 2.524 350 S HA 0.105 4.575 4.470 -0.001 0.000 0.216 350 S C -0.322 174.497 174.600 0.365 0.000 0.987 350 S CA -0.037 58.399 58.200 0.395 0.000 0.909 350 S CB -0.015 63.366 63.200 0.302 0.000 0.781 350 S HN 0.171 nan 8.310 nan 0.000 0.521 351 F N 2.201 122.243 119.950 0.153 0.000 2.617 351 F HA 0.431 4.958 4.527 -0.000 0.000 0.325 351 F C -0.644 175.142 175.800 -0.024 0.000 1.179 351 F CA -1.248 56.748 58.000 -0.006 0.000 0.965 351 F CB 1.080 40.047 39.000 -0.056 0.000 1.232 351 F HN -0.191 nan 8.300 nan 0.000 0.461 352 N N 5.237 123.683 118.700 -0.424 0.000 2.739 352 N HA 0.021 4.760 4.740 -0.001 0.000 0.266 352 N C 0.469 175.806 175.510 -0.289 0.000 1.168 352 N CA 0.064 52.983 53.050 -0.218 0.000 1.055 352 N CB 0.027 38.404 38.487 -0.184 0.000 1.393 352 N HN 0.765 nan 8.380 nan 0.000 0.514 353 W N 1.006 122.281 121.300 -0.041 0.000 2.402 353 W HA -0.137 4.523 4.660 -0.001 0.000 0.286 353 W C 2.400 178.913 176.519 -0.010 0.000 1.221 353 W CA 0.851 58.203 57.345 0.013 0.000 1.257 353 W CB -0.165 29.335 29.460 0.068 0.000 1.120 353 W HN 0.504 nan 8.180 nan 0.000 0.551 354 S N 0.088 115.924 115.700 0.227 0.000 2.453 354 S HA -0.069 4.401 4.470 -0.001 0.000 0.231 354 S C 0.885 175.541 174.600 0.094 0.000 1.005 354 S CA 0.075 58.364 58.200 0.147 0.000 0.949 354 S CB -0.710 62.566 63.200 0.126 0.000 0.774 354 S HN 0.122 nan 8.310 nan 0.000 0.510 355 L N 2.467 123.721 121.223 0.052 0.000 2.499 355 L HA 0.358 4.697 4.340 -0.001 0.000 0.273 355 L C -0.004 176.835 176.870 -0.051 0.000 1.195 355 L CA 0.075 54.907 54.840 -0.014 0.000 0.882 355 L CB 0.418 42.436 42.059 -0.068 0.000 1.133 355 L HN 0.072 nan 8.230 nan 0.000 0.483 356 K N 5.925 126.262 120.400 -0.106 0.000 2.285 356 K HA 0.473 4.793 4.320 -0.001 0.000 0.286 356 K C -1.126 175.332 176.600 -0.237 0.000 1.072 356 K CA 0.067 56.237 56.287 -0.195 0.000 0.913 356 K CB 0.269 32.546 32.500 -0.371 0.000 1.067 356 K HN 0.622 nan 8.250 nan 0.000 0.479 357 I N 4.545 125.030 120.570 -0.142 0.000 2.420 357 I HA 0.185 4.355 4.170 -0.001 0.000 0.282 357 I C -0.025 176.109 176.117 0.029 0.000 1.019 357 I CA -0.790 60.455 61.300 -0.091 0.000 1.130 357 I CB 1.569 39.555 38.000 -0.024 0.000 1.262 357 I HN 0.617 nan 8.210 nan 0.000 0.454 358 E N 7.626 127.894 120.200 0.113 0.000 2.418 358 E HA 0.033 4.383 4.350 -0.001 0.000 0.261 358 E C -1.401 175.328 176.600 0.214 0.000 1.070 358 E CA -1.296 55.217 56.400 0.188 0.000 0.931 358 E CB 0.672 30.545 29.700 0.288 0.000 0.954 358 E HN 0.395 nan 8.360 nan 0.000 0.439 359 P HA -0.200 nan 4.420 nan 0.000 0.230 359 P C 0.705 178.049 177.300 0.073 0.000 1.158 359 P CA 1.130 64.299 63.100 0.115 0.000 0.769 359 P CB 0.096 31.849 31.700 0.087 0.000 0.807 360 E N -0.381 119.814 120.200 -0.009 0.000 2.268 360 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 360 E C 1.137 177.564 176.600 -0.289 0.000 0.995 360 E CA 0.949 57.233 56.400 -0.193 0.000 0.836 360 E CB -0.925 28.567 29.700 -0.345 0.000 0.763 360 E HN 0.259 nan 8.360 nan 0.000 0.491 361 F N 1.027 121.019 119.950 0.071 0.000 2.698 361 F HA 0.181 4.707 4.527 -0.001 0.000 0.295 361 F C 2.500 178.444 175.800 0.241 0.000 1.124 361 F CA 0.379 58.466 58.000 0.144 0.000 1.426 361 F CB 0.195 39.186 39.000 -0.016 0.000 1.120 361 F HN -0.071 nan 8.300 nan 0.000 0.583 362 Q N -0.179 119.800 119.800 0.299 0.000 2.324 362 Q HA 0.103 4.442 4.340 -0.001 0.000 0.207 362 Q C 0.507 176.613 176.000 0.176 0.000 0.928 362 Q CA -0.048 55.900 55.803 0.241 0.000 0.890 362 Q CB 0.299 29.156 28.738 0.199 0.000 1.001 362 Q HN 0.244 nan 8.270 nan 0.000 0.517 363 L N 3.326 124.633 121.223 0.140 0.000 2.477 363 L HA 0.119 4.458 4.340 -0.001 0.000 0.272 363 L C -2.327 174.624 176.870 0.136 0.000 1.157 363 L CA -1.372 53.539 54.840 0.119 0.000 0.889 363 L CB 0.499 42.613 42.059 0.091 0.000 1.158 363 L HN -0.115 nan 8.230 nan 0.000 0.473 364 P HA -0.007 nan 4.420 nan 0.000 0.266 364 P C -1.235 176.156 177.300 0.153 0.000 1.215 364 P CA 0.212 63.387 63.100 0.124 0.000 0.763 364 P CB 0.122 31.872 31.700 0.083 0.000 0.806 365 F N 3.539 123.495 119.950 0.009 0.000 2.391 365 F HA 0.280 4.806 4.527 -0.000 0.000 0.359 365 F C 0.343 176.129 175.800 -0.023 0.000 1.122 365 F CA -0.799 57.192 58.000 -0.015 0.000 1.120 365 F CB 0.830 39.816 39.000 -0.023 0.000 1.142 365 F HN 0.184 nan 8.300 nan 0.000 0.483 366 E N 7.924 127.774 120.200 -0.584 0.000 2.046 366 E HA 0.312 4.662 4.350 -0.001 0.000 0.279 366 E C -2.485 173.610 176.600 -0.841 0.000 0.989 366 E CA -2.268 53.832 56.400 -0.501 0.000 0.798 366 E CB 0.653 30.187 29.700 -0.278 0.000 1.086 366 E HN 0.258 nan 8.360 nan 0.000 0.399 367 P HA 0.164 nan 4.420 nan 0.000 0.287 367 P C -1.016 175.967 177.300 -0.528 0.000 1.294 367 P CA -0.372 62.338 63.100 -0.650 0.000 0.776 367 P CB 0.731 32.271 31.700 -0.267 0.000 0.889 368 N N 1.602 119.953 118.700 -0.581 0.000 3.157 368 N HA 0.192 4.931 4.740 -0.001 0.000 0.291 368 N C 0.433 175.700 175.510 -0.406 0.000 1.515 368 N CA -0.630 52.209 53.050 -0.350 0.000 0.807 368 N CB 0.640 39.084 38.487 -0.071 0.000 1.672 368 N HN 0.199 nan 8.380 nan 0.000 0.592 369 H N 0.357 119.449 119.070 0.037 0.000 2.319 369 H HA -0.118 4.438 4.556 -0.001 0.000 0.297 369 H C 1.777 177.108 175.328 0.004 0.000 1.097 369 H CA 2.444 58.562 56.048 0.117 0.000 1.285 369 H CB 0.157 29.997 29.762 0.130 0.000 1.368 369 H HN 0.686 nan 8.280 nan 0.000 0.495 370 E N 0.646 120.884 120.200 0.064 0.000 2.031 370 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 370 E C 1.098 177.694 176.600 -0.006 0.000 0.994 370 E CA 0.958 57.371 56.400 0.022 0.000 0.800 370 E CB 0.092 29.790 29.700 -0.003 0.000 0.752 370 E HN 0.471 nan 8.360 nan 0.000 0.447 374 N N 0.333 119.072 118.700 0.065 0.000 2.336 374 N HA 0.213 4.952 4.740 -0.001 0.000 0.189 374 N C -0.071 175.441 175.510 0.003 0.000 1.113 374 N CA 0.168 53.255 53.050 0.061 0.000 0.858 374 N CB 0.047 38.575 38.487 0.068 0.000 0.970 374 N HN 0.387 nan 8.380 nan 0.000 0.471 375 L N 1.385 122.570 121.223 -0.064 0.000 2.453 375 L HA 0.064 4.403 4.340 -0.001 0.000 0.272 375 L C 0.573 177.326 176.870 -0.195 0.000 1.182 375 L CA 0.276 55.035 54.840 -0.136 0.000 0.858 375 L CB 0.297 42.237 42.059 -0.198 0.000 1.120 375 L HN 0.084 nan 8.230 nan 0.000 0.474 376 D N 5.436 125.752 120.400 -0.140 0.000 2.411 376 D HA 0.176 4.816 4.640 -0.001 0.000 0.225 376 D C -0.822 175.362 176.300 -0.193 0.000 1.156 376 D CA -0.254 53.685 54.000 -0.103 0.000 0.874 376 D CB 0.418 41.230 40.800 0.020 0.000 1.034 376 D HN 0.423 nan 8.370 nan 0.000 0.502 377 L N 5.663 126.632 121.223 -0.424 0.000 2.502 377 L HA 0.270 4.610 4.340 -0.001 0.000 0.247 377 L C -0.432 176.125 176.870 -0.520 0.000 1.180 377 L CA -0.494 54.112 54.840 -0.391 0.000 0.956 377 L CB 0.663 42.514 42.059 -0.348 0.000 1.282 377 L HN 0.330 nan 8.230 nan 0.000 0.470 378 H N 1.212 120.248 119.070 -0.057 0.000 2.690 378 H HA 0.247 4.803 4.556 -0.001 0.000 0.368 378 H C 0.292 175.596 175.328 -0.040 0.000 1.150 378 H CA -0.762 55.264 56.048 -0.037 0.000 1.174 378 H CB 3.253 33.001 29.762 -0.023 0.000 1.684 378 H HN 0.225 nan 8.280 nan 0.000 0.538 379 L N 1.496 122.770 121.223 0.085 0.000 2.395 379 L HA -0.009 4.331 4.340 -0.001 0.000 0.218 379 L C 1.242 178.129 176.870 0.027 0.000 1.130 379 L CA 0.787 55.641 54.840 0.024 0.000 0.826 379 L CB -0.185 41.876 42.059 0.002 0.000 0.941 379 L HN 0.510 nan 8.230 nan 0.000 0.451 380 N N 1.064 119.792 118.700 0.047 0.000 3.050 380 N HA 0.052 4.792 4.740 -0.001 0.000 0.289 380 N C -0.706 174.818 175.510 0.023 0.000 1.209 380 N CA 0.203 53.266 53.050 0.020 0.000 1.154 380 N CB 0.064 38.550 38.487 -0.003 0.000 1.444 380 N HN 0.406 nan 8.380 nan 0.000 0.529 381 Q N 0.888 120.699 119.800 0.018 0.000 2.435 381 Q HA 0.210 4.549 4.340 -0.001 0.000 0.282 381 Q C -0.991 175.013 176.000 0.007 0.000 1.020 381 Q CA -0.806 55.006 55.803 0.015 0.000 0.820 381 Q CB 2.535 31.284 28.738 0.019 0.000 1.436 381 Q HN 0.362 nan 8.270 nan 0.000 0.395 382 R N 1.951 122.455 120.500 0.007 0.000 2.502 382 R HA 0.012 4.352 4.340 -0.001 0.000 0.292 382 R C -1.732 174.579 176.300 0.018 0.000 0.998 382 R CA -0.787 55.320 56.100 0.011 0.000 1.056 382 R CB 0.421 30.728 30.300 0.012 0.000 0.939 382 R HN 0.295 nan 8.270 nan 0.000 0.411 383 P HA -0.188 nan 4.420 nan 0.000 0.216 383 P C 0.055 177.397 177.300 0.069 0.000 1.150 383 P CA 1.433 64.555 63.100 0.037 0.000 0.843 383 P CB 0.271 31.995 31.700 0.041 0.000 0.787 384 E N -1.051 119.206 120.200 0.094 0.000 2.152 384 E HA -0.087 4.263 4.350 -0.001 0.000 0.192 384 E C 1.910 178.572 176.600 0.102 0.000 0.983 384 E CA 0.795 57.310 56.400 0.190 0.000 0.818 384 E CB -0.767 29.076 29.700 0.237 0.000 0.758 384 E HN 0.069 nan 8.360 nan 0.000 0.467 385 V N 0.817 120.739 119.914 0.012 0.000 2.379 385 V HA -0.176 3.944 4.120 -0.001 0.000 0.245 385 V C 2.132 178.180 176.094 -0.076 0.000 1.044 385 V CA 1.080 63.337 62.300 -0.072 0.000 1.036 385 V CB -0.385 31.412 31.823 -0.043 0.000 0.664 385 V HN 0.214 nan 8.190 nan 0.000 0.453 386 L N 1.149 122.357 121.223 -0.026 0.000 2.046 386 L HA -0.092 4.248 4.340 -0.001 0.000 0.208 386 L C 2.483 179.352 176.870 -0.002 0.000 1.077 386 L CA 2.280 57.105 54.840 -0.025 0.000 0.747 386 L CB -1.037 41.012 42.059 -0.016 0.000 0.896 386 L HN 0.235 nan 8.230 nan 0.000 0.432 387 A N -0.563 122.290 122.820 0.055 0.000 1.883 387 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 387 A C 2.436 180.085 177.584 0.109 0.000 1.186 387 A CA 1.983 54.104 52.037 0.141 0.000 0.624 387 A CB -1.196 17.953 19.000 0.249 0.000 0.822 387 A HN 0.551 nan 8.150 nan 0.000 0.444 388 A N -0.383 122.378 122.820 -0.099 0.000 1.969 388 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 388 A C 1.954 179.400 177.584 -0.230 0.000 1.169 388 A CA 1.619 53.431 52.037 -0.376 0.000 0.635 388 A CB -0.488 17.970 19.000 -0.904 0.000 0.810 388 A HN 0.555 nan 8.150 nan 0.000 0.445 389 N N -0.095 118.495 118.700 -0.183 0.000 2.207 389 N HA 0.020 4.760 4.740 -0.001 0.000 0.182 389 N C 1.662 177.065 175.510 -0.178 0.000 1.020 389 N CA 0.966 53.894 53.050 -0.204 0.000 0.858 389 N CB -0.311 38.074 38.487 -0.170 0.000 0.991 389 N HN 0.465 nan 8.380 nan 0.000 0.427 390 L N 0.882 122.064 121.223 -0.068 0.000 2.141 390 L HA -0.063 4.276 4.340 -0.001 0.000 0.209 390 L C 2.630 179.567 176.870 0.112 0.000 1.094 390 L CA 0.721 55.567 54.840 0.011 0.000 0.763 390 L CB -0.244 41.916 42.059 0.169 0.000 0.908 390 L HN 0.092 nan 8.230 nan 0.000 0.437 391 R N 0.880 121.453 120.500 0.120 0.000 2.083 391 R HA -0.174 4.166 4.340 -0.001 0.000 0.237 391 R C 2.345 178.659 176.300 0.023 0.000 1.137 391 R CA 1.753 57.944 56.100 0.151 0.000 0.951 391 R CB -0.283 30.132 30.300 0.191 0.000 0.851 391 R HN 0.346 nan 8.270 nan 0.000 0.434 392 R N -0.358 120.028 120.500 -0.190 0.000 2.096 392 R HA -0.057 4.282 4.340 -0.001 0.000 0.235 392 R C 2.337 178.413 176.300 -0.373 0.000 1.127 392 R CA 1.312 57.111 56.100 -0.503 0.000 0.968 392 R CB -0.360 29.277 30.300 -1.106 0.000 0.861 392 R HN 0.244 nan 8.270 nan 0.000 0.440 393 A N 0.685 123.327 122.820 -0.296 0.000 1.883 393 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 393 A C 1.836 179.304 177.584 -0.194 0.000 1.186 393 A CA 1.317 53.188 52.037 -0.276 0.000 0.624 393 A CB -0.535 18.226 19.000 -0.398 0.000 0.822 393 A HN 0.199 nan 8.150 nan 0.000 0.444 394 F N 0.840 120.771 119.950 -0.032 0.000 2.234 394 F HA -0.091 4.436 4.527 -0.001 0.000 0.296 394 F C 2.973 178.787 175.800 0.023 0.000 1.089 394 F CA 1.295 59.295 58.000 -0.000 0.000 1.343 394 F CB -0.467 38.532 39.000 -0.001 0.000 1.040 394 F HN 0.358 nan 8.300 nan 0.000 0.498 395 S N -0.162 115.654 115.700 0.194 0.000 2.383 395 S HA -0.134 4.335 4.470 -0.001 0.000 0.229 395 S C 2.451 177.164 174.600 0.189 0.000 1.030 395 S CA 1.292 59.585 58.200 0.155 0.000 1.002 395 S CB -1.397 61.887 63.200 0.140 0.000 0.829 395 S HN 0.342 nan 8.310 nan 0.000 0.467 396 G N 1.603 110.518 108.800 0.191 0.000 2.459 396 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.217 396 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.217 396 G C 1.489 176.594 174.900 0.343 0.000 1.183 396 G CA 1.173 46.396 45.100 0.204 0.000 0.776 396 G HN 0.491 nan 8.290 nan 0.000 0.552 397 V N 0.543 120.629 119.914 0.286 0.000 2.252 397 V HA -0.236 3.884 4.120 -0.001 0.000 0.249 397 V C 3.078 179.346 176.094 0.290 0.000 1.056 397 V CA 1.805 64.299 62.300 0.323 0.000 1.022 397 V CB -0.708 31.258 31.823 0.239 0.000 0.641 397 V HN 0.255 nan 8.190 nan 0.000 0.445 398 V N 0.166 120.213 119.914 0.222 0.000 2.287 398 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 398 V C 2.703 178.891 176.094 0.156 0.000 1.053 398 V CA 2.246 64.637 62.300 0.151 0.000 1.027 398 V CB -1.229 30.648 31.823 0.090 0.000 0.646 398 V HN 0.592 nan 8.190 nan 0.000 0.447 399 A N 0.417 123.356 122.820 0.198 0.000 1.902 399 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 399 A C 2.393 180.116 177.584 0.232 0.000 1.181 399 A CA 1.968 54.127 52.037 0.203 0.000 0.623 399 A CB -1.209 17.923 19.000 0.219 0.000 0.818 399 A HN 0.563 nan 8.150 nan 0.000 0.443 400 G N -0.711 108.274 108.800 0.308 0.000 2.471 400 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.219 400 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.219 400 G C 1.304 176.271 174.900 0.111 0.000 1.125 400 G CA 1.054 46.230 45.100 0.126 0.000 0.775 400 G HN 0.533 nan 8.290 nan 0.000 0.548 401 N N -0.383 118.420 118.700 0.172 0.000 2.336 401 N HA -0.009 4.731 4.740 -0.001 0.000 0.177 401 N C 2.210 177.786 175.510 0.110 0.000 1.018 401 N CA 1.536 54.693 53.050 0.179 0.000 0.878 401 N CB 0.312 38.914 38.487 0.192 0.000 0.997 401 N HN 0.388 nan 8.380 nan 0.000 0.433 402 V N -2.945 117.016 119.914 0.078 0.000 3.473 402 V HA 0.374 4.494 4.120 -0.001 0.000 0.253 402 V C 0.319 176.432 176.094 0.032 0.000 1.340 402 V CA -0.031 62.288 62.300 0.031 0.000 1.103 402 V CB 0.009 31.811 31.823 -0.034 0.000 0.881 402 V HN -0.181 nan 8.190 nan 0.000 0.451 403 K N 1.380 121.813 120.400 0.055 0.000 2.276 403 K HA 0.697 5.017 4.320 -0.001 0.000 0.283 403 K C 1.284 177.918 176.600 0.057 0.000 1.044 403 K CA 0.604 56.923 56.287 0.053 0.000 0.944 403 K CB 1.543 34.085 32.500 0.071 0.000 1.012 403 K HN 0.342 nan 8.250 nan 0.000 0.472 404 A N 3.692 126.539 122.820 0.045 0.000 1.883 404 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 404 A C 1.711 179.327 177.584 0.053 0.000 1.186 404 A CA 1.784 53.847 52.037 0.043 0.000 0.624 404 A CB -0.455 18.566 19.000 0.035 0.000 0.822 404 A HN 0.905 nan 8.150 nan 0.000 0.444 405 E N -0.067 120.170 120.200 0.061 0.000 2.204 405 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 405 E C 1.928 178.596 176.600 0.113 0.000 0.989 405 E CA 1.315 57.761 56.400 0.077 0.000 0.824 405 E CB -0.913 28.828 29.700 0.068 0.000 0.756 405 E HN 0.453 nan 8.360 nan 0.000 0.477 406 G N 1.964 110.840 108.800 0.126 0.000 2.404 406 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.214 406 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.214 406 G C 1.793 176.753 174.900 0.101 0.000 1.189 406 G CA 0.842 46.053 45.100 0.185 0.000 0.789 406 G HN 0.219 nan 8.290 nan 0.000 0.533 407 I N 0.273 120.881 120.570 0.063 0.000 2.208 407 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 407 I C 3.000 179.126 176.117 0.016 0.000 1.097 407 I CA 1.026 62.340 61.300 0.024 0.000 1.363 407 I CB -0.179 37.840 38.000 0.031 0.000 1.051 407 I HN 0.055 nan 8.210 nan 0.000 0.413 408 R N 0.365 120.887 120.500 0.037 0.000 2.120 408 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 408 R C 2.161 178.488 176.300 0.045 0.000 1.123 408 R CA 1.025 57.143 56.100 0.030 0.000 0.975 408 R CB -0.137 30.187 30.300 0.040 0.000 0.866 408 R HN 0.313 nan 8.270 nan 0.000 0.446 409 E N 0.167 120.434 120.200 0.112 0.000 2.274 409 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 409 E C 1.793 178.522 176.600 0.215 0.000 0.996 409 E CA 0.864 57.404 56.400 0.233 0.000 0.840 409 E CB 0.138 30.066 29.700 0.380 0.000 0.772 409 E HN 0.320 nan 8.360 nan 0.000 0.491 410 I N 0.916 121.510 120.570 0.040 0.000 2.480 410 I HA -0.149 4.021 4.170 -0.001 0.000 0.251 410 I C 2.163 178.254 176.117 -0.042 0.000 1.124 410 I CA 0.582 61.865 61.300 -0.027 0.000 1.444 410 I CB -0.009 37.877 38.000 -0.189 0.000 1.098 410 I HN -0.020 nan 8.210 nan 0.000 0.428 411 E N 0.589 120.758 120.200 -0.052 0.000 2.086 411 E HA -0.284 4.065 4.350 -0.001 0.000 0.205 411 E C 2.238 178.764 176.600 -0.123 0.000 1.027 411 E CA 1.342 57.698 56.400 -0.072 0.000 0.830 411 E CB -0.094 29.572 29.700 -0.057 0.000 0.751 411 E HN 0.363 nan 8.360 nan 0.000 0.456 412 R N -0.517 119.867 120.500 -0.194 0.000 2.119 412 R HA -0.006 4.334 4.340 -0.001 0.000 0.222 412 R C 1.463 177.422 176.300 -0.570 0.000 1.088 412 R CA 1.020 56.856 56.100 -0.440 0.000 0.984 412 R CB -0.015 29.888 30.300 -0.662 0.000 0.884 412 R HN 0.401 nan 8.270 nan 0.000 0.447 413 H N -1.320 117.690 119.070 -0.099 0.000 3.233 413 H HA 0.263 4.818 4.556 -0.001 0.000 0.263 413 H C 0.954 176.159 175.328 -0.205 0.000 1.168 413 H CA 0.513 56.416 56.048 -0.241 0.000 1.159 413 H CB 1.011 30.447 29.762 -0.544 0.000 1.593 413 H HN 0.293 nan 8.280 nan 0.000 0.580 414 G N 2.557 111.361 108.800 0.005 0.000 2.750 414 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.228 414 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.228 414 G C -2.534 172.480 174.900 0.190 0.000 1.367 414 G CA -0.671 44.454 45.100 0.041 0.000 0.871 414 G HN 0.096 nan 8.290 nan 0.000 0.560 415 P HA 0.278 nan 4.420 nan 0.000 0.267 415 P C 0.230 177.619 177.300 0.149 0.000 1.200 415 P CA 0.117 63.214 63.100 -0.006 0.000 0.772 415 P CB 0.141 31.815 31.700 -0.043 0.000 0.855 416 F N 0.670 120.580 119.950 -0.066 0.000 2.608 416 F HA 0.022 4.548 4.527 -0.001 0.000 0.380 416 F C 1.688 177.512 175.800 0.039 0.000 1.083 416 F CA 0.016 57.900 58.000 -0.193 0.000 1.266 416 F CB 0.229 39.139 39.000 -0.150 0.000 1.076 416 F HN 0.346 nan 8.300 nan 0.000 0.574 420 G N -0.071 108.733 108.800 0.006 0.000 2.344 420 G HA2 0.250 4.209 3.960 -0.001 0.000 0.282 420 G HA3 0.250 4.209 3.960 -0.001 0.000 0.282 420 G C -1.653 173.257 174.900 0.017 0.000 1.281 420 G CA -0.644 44.337 45.100 -0.199 0.000 0.877 420 G HN 0.741 nan 8.290 nan 0.000 0.494 421 D N 1.699 122.132 120.400 0.055 0.000 2.581 421 D HA 0.249 4.889 4.640 -0.001 0.000 0.238 421 D C -1.194 175.134 176.300 0.047 0.000 1.145 421 D CA -0.395 53.677 54.000 0.121 0.000 0.866 421 D CB 1.524 42.392 40.800 0.114 0.000 1.151 421 D HN 0.058 nan 8.370 nan 0.000 0.500 422 P HA -0.068 nan 4.420 nan 0.000 0.229 422 P C 1.239 178.556 177.300 0.029 0.000 1.160 422 P CA 0.237 63.361 63.100 0.041 0.000 0.777 422 P CB 0.360 32.087 31.700 0.044 0.000 0.814 423 V N -0.410 119.518 119.914 0.024 0.000 2.307 423 V HA -0.150 3.970 4.120 -0.001 0.000 0.245 423 V C 1.677 177.774 176.094 0.005 0.000 1.045 423 V CA 0.890 63.198 62.300 0.013 0.000 1.024 423 V CB -1.045 30.782 31.823 0.007 0.000 0.651 423 V HN 0.093 nan 8.190 nan 0.000 0.449 430 Q N 0.873 120.652 119.800 -0.035 0.000 2.061 430 Q HA -0.093 4.247 4.340 -0.001 0.000 0.204 430 Q C 2.025 177.922 176.000 -0.172 0.000 0.984 430 Q CA 1.953 57.721 55.803 -0.060 0.000 0.846 430 Q CB -0.443 28.281 28.738 -0.023 0.000 0.902 430 Q HN 0.363 nan 8.270 nan 0.000 0.421 431 L N -0.497 120.557 121.223 -0.282 0.000 2.017 431 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 431 L C 1.970 178.307 176.870 -0.888 0.000 1.073 431 L CA 1.523 55.997 54.840 -0.610 0.000 0.745 431 L CB -0.826 40.770 42.059 -0.772 0.000 0.894 431 L HN 0.358 nan 8.230 nan 0.000 0.432 432 L N -0.265 120.620 121.223 -0.564 0.000 2.043 432 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 432 L C 2.406 179.241 176.870 -0.059 0.000 1.075 432 L CA 1.852 56.493 54.840 -0.332 0.000 0.752 432 L CB -1.830 40.027 42.059 -0.337 0.000 0.891 432 L HN 0.458 nan 8.230 nan 0.000 0.432 433 N N -0.463 118.219 118.700 -0.029 0.000 2.244 433 N HA -0.170 4.569 4.740 -0.001 0.000 0.183 433 N C 1.417 176.939 175.510 0.022 0.000 1.016 433 N CA 1.015 54.100 53.050 0.058 0.000 0.866 433 N CB 0.049 38.564 38.487 0.046 0.000 0.980 433 N HN 0.258 nan 8.380 nan 0.000 0.430 434 D N -0.518 119.829 120.400 -0.089 0.000 2.097 434 D HA -0.115 4.524 4.640 -0.001 0.000 0.195 434 D C 1.528 177.897 176.300 0.115 0.000 0.989 434 D CA 0.820 54.795 54.000 -0.041 0.000 0.827 434 D CB -0.345 40.372 40.800 -0.138 0.000 0.966 434 D HN 0.233 nan 8.370 nan 0.000 0.456 435 F N 0.893 120.856 119.950 0.020 0.000 2.095 435 F HA -0.153 4.374 4.527 -0.001 0.000 0.298 435 F C 2.590 178.383 175.800 -0.010 0.000 1.104 435 F CA 0.233 58.232 58.000 -0.002 0.000 1.232 435 F CB -1.327 37.662 39.000 -0.018 0.000 0.987 435 F HN -0.138 nan 8.300 nan 0.000 0.475 436 V N 0.320 120.375 119.914 0.236 0.000 2.252 436 V HA -0.328 3.792 4.120 -0.001 0.000 0.249 436 V C 2.647 178.815 176.094 0.124 0.000 1.056 436 V CA 2.097 64.507 62.300 0.184 0.000 1.022 436 V CB -1.508 30.482 31.823 0.278 0.000 0.641 436 V HN 0.366 nan 8.190 nan 0.000 0.445 437 A N -1.076 121.809 122.820 0.109 0.000 2.014 437 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 437 A C 2.020 179.636 177.584 0.054 0.000 1.163 437 A CA 1.330 53.410 52.037 0.073 0.000 0.652 437 A CB -0.363 18.672 19.000 0.059 0.000 0.808 437 A HN 0.660 nan 8.150 nan 0.000 0.449 438 Q N -0.372 119.468 119.800 0.066 0.000 2.320 438 Q HA 0.089 4.429 4.340 -0.001 0.000 0.201 438 Q C -0.480 175.514 176.000 -0.010 0.000 0.910 438 Q CA -0.127 55.695 55.803 0.032 0.000 0.946 438 Q CB 0.226 28.997 28.738 0.054 0.000 1.062 438 Q HN 0.594 nan 8.270 nan 0.000 0.503 439 N N 1.159 119.856 118.700 -0.004 0.000 2.780 439 N HA -0.158 4.581 4.740 -0.001 0.000 0.248 439 N C -0.836 174.606 175.510 -0.114 0.000 1.102 439 N CA 0.847 53.870 53.050 -0.046 0.000 0.697 439 N CB -0.710 37.748 38.487 -0.048 0.000 1.028 439 N HN 0.351 nan 8.380 nan 0.000 0.554 443 L N 4.439 125.646 121.223 -0.027 0.000 2.461 443 L HA 0.238 4.578 4.340 -0.001 0.000 0.272 443 L C -1.800 175.054 176.870 -0.027 0.000 1.197 443 L CA -1.474 53.334 54.840 -0.054 0.000 0.836 443 L CB 0.136 42.194 42.059 -0.002 0.000 1.105 443 L HN 0.511 nan 8.230 nan 0.000 0.477 444 P HA 0.278 nan 4.420 nan 0.000 0.274 444 P C 0.471 177.761 177.300 -0.017 0.000 1.237 444 P CA -0.037 63.046 63.100 -0.028 0.000 0.793 444 P CB 1.076 32.751 31.700 -0.041 0.000 0.977 445 G N -0.698 108.097 108.800 -0.008 0.000 2.229 445 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.189 445 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.189 445 G C 0.510 175.409 174.900 -0.002 0.000 1.000 445 G CA -0.050 45.044 45.100 -0.009 0.000 0.663 445 G HN 0.884 nan 8.290 nan 0.000 0.493 446 G N 0.456 109.261 108.800 0.009 0.000 2.714 446 G HA2 0.668 4.627 3.960 -0.001 0.000 0.197 446 G HA3 0.668 4.627 3.960 -0.001 0.000 0.197 446 G C 0.852 175.760 174.900 0.013 0.000 1.449 446 G CA 0.958 46.066 45.100 0.013 0.000 1.065 446 G HN 1.514 nan 8.290 nan 0.000 0.575 447 S N -0.853 114.857 115.700 0.016 0.000 2.655 447 S HA 0.624 5.094 4.470 -0.001 0.000 0.265 447 S C 0.480 175.100 174.600 0.033 0.000 1.240 447 S CA 0.066 58.275 58.200 0.014 0.000 0.986 447 S CB 0.983 64.184 63.200 0.002 0.000 0.985 447 S HN 1.298 nan 8.310 nan 0.000 0.562 448 A N 0.424 123.261 122.820 0.028 0.000 2.445 448 A HA 0.300 4.619 4.320 -0.001 0.000 0.242 448 A C -0.192 177.439 177.584 0.077 0.000 1.075 448 A CA -0.434 51.636 52.037 0.054 0.000 0.777 448 A CB -0.558 18.462 19.000 0.032 0.000 1.013 448 A HN 0.875 nan 8.150 nan 0.000 0.493 449 Y N 1.273 121.576 120.300 0.005 0.000 2.620 449 Y HA 0.234 4.784 4.550 -0.001 0.000 0.330 449 Y C 0.398 176.290 175.900 -0.012 0.000 1.186 449 Y CA 0.638 58.743 58.100 0.009 0.000 1.467 449 Y CB 0.406 38.888 38.460 0.036 0.000 1.262 449 Y HN 0.711 nan 8.280 nan 0.000 0.550 450 E N 7.429 127.199 120.200 -0.717 0.000 2.176 450 E HA 0.344 4.693 4.350 -0.001 0.000 0.267 450 E C -2.759 173.121 176.600 -1.200 0.000 0.893 450 E CA -2.622 53.341 56.400 -0.727 0.000 0.761 450 E CB 1.030 30.506 29.700 -0.373 0.000 1.133 450 E HN 0.449 nan 8.360 nan 0.000 0.409 451 P HA -0.155 nan 4.420 nan 0.000 0.261 451 P C 0.528 177.470 177.300 -0.597 0.000 1.165 451 P CA 0.030 62.593 63.100 -0.895 0.000 0.759 451 P CB 0.260 31.339 31.700 -1.036 0.000 0.772 452 C N 2.647 121.774 119.300 -0.287 0.000 2.673 452 C HA 0.288 4.747 4.460 -0.001 0.000 0.274 452 C C 0.365 175.310 174.990 -0.075 0.000 1.276 452 C CA -0.569 58.350 59.018 -0.165 0.000 1.701 452 C CB -2.114 25.602 27.740 -0.040 0.000 1.836 452 C HN 0.532 nan 8.230 nan 0.000 0.596 453 Y N -0.882 119.430 120.300 0.020 0.000 2.536 453 Y HA 0.761 5.311 4.550 -0.001 0.000 0.347 453 Y C -0.515 175.418 175.900 0.054 0.000 1.000 453 Y CA -1.646 56.500 58.100 0.077 0.000 1.051 453 Y CB 0.935 39.463 38.460 0.113 0.000 1.259 453 Y HN 0.073 nan 8.280 nan 0.000 0.468 454 K N 3.579 124.099 120.400 0.200 0.000 2.541 454 K HA 0.554 4.873 4.320 -0.001 0.000 0.250 454 K C -1.996 174.713 176.600 0.182 0.000 0.950 454 K CA -0.574 55.797 56.287 0.139 0.000 0.805 454 K CB 1.420 33.964 32.500 0.074 0.000 1.166 454 K HN 0.941 nan 8.250 nan 0.000 0.430 455 I N 4.980 125.657 120.570 0.178 0.000 2.325 455 I HA 0.147 4.317 4.170 -0.001 0.000 0.291 455 I C 0.292 176.471 176.117 0.102 0.000 1.019 455 I CA -0.764 60.614 61.300 0.131 0.000 1.302 455 I CB 1.537 39.602 38.000 0.108 0.000 1.401 455 I HN 0.363 nan 8.210 nan 0.000 0.485 456 V N 0.000 119.979 119.914 0.108 0.000 2.409 456 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 456 V CA 0.000 62.355 62.300 0.091 0.000 1.235 456 V CB 0.000 31.886 31.823 0.105 0.000 1.184 456 V HN 0.000 nan 8.190 nan 0.000 0.556