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 1nmt_1_A DATA FIRST_RESID 60 DATA SEQUENCE EGPIDKLKTP EDVPNDPLPL ISDFEWSTLD IDDNLQLDEL YKLLYDNYVE DATA SEQUENCE DIDATFRFKY SHEFFQWALK PPGWRKDWHV GVRVKSTGKL VAFIAATPVT DATA SEQUENCE FKLNKSNKVI DSVEINFLCI HKKLRNKRLA PVLIKEITRR VNKQNIWQAL DATA SEQUENCE YTGGSILPTP LTTCRYQHRP INWSKLHDVG FSHLPPNQTK SSMVASYTLP DATA SEQUENCE NNPKLKGLRP MTGKDVSTVL SLLYKYQERF DIVQLFTEEE FKHWMLGHDE DATA SEQUENCE NSDSNVVKSY VVEDENGIIT DYFSYYLLPF TVLDNAQHDE LGIAYLFYYA DATA SEQUENCE SDSFEKPNYK KRLNELITDA LITSKKFGVD VFNCLTCQDN TYFLKDCKFG DATA SEQUENCE SGDGFLNYYL FNYRTFPMDG GIDKKTKEVV EDQTSGIGVV LL 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 60 E HA 0.000 nan 4.350 nan 0.000 0.291 60 E C 0.000 176.372 176.600 -0.380 0.000 1.382 60 E CA 0.000 56.152 56.400 -0.414 0.000 0.976 60 E CB 0.000 29.339 29.700 -0.602 0.000 0.812 61 G N 2.665 111.042 108.800 -0.705 0.000 2.369 61 G HA2 0.092 4.051 3.960 -0.001 0.000 0.295 61 G HA3 0.092 4.051 3.960 -0.001 0.000 0.295 61 G C -3.187 170.955 174.900 -1.264 0.000 1.298 61 G CA -1.007 43.485 45.100 -1.014 0.000 0.940 61 G HN 0.248 nan 8.290 nan 0.000 0.536 62 P HA 0.375 nan 4.420 nan 0.000 0.270 62 P C 0.640 177.805 177.300 -0.226 0.000 1.227 62 P CA -0.098 62.811 63.100 -0.318 0.000 0.788 62 P CB 0.622 32.284 31.700 -0.065 0.000 0.926 63 I N -0.988 119.530 120.570 -0.088 0.000 2.947 63 I HA 0.069 4.238 4.170 -0.001 0.000 0.263 63 I C 0.432 176.527 176.117 -0.036 0.000 1.130 63 I CA 0.452 61.717 61.300 -0.058 0.000 1.448 63 I CB -0.195 37.800 38.000 -0.007 0.000 1.222 63 I HN 0.212 nan 8.210 nan 0.000 0.453 64 D N 1.743 122.139 120.400 -0.005 0.000 2.362 64 D HA 0.032 4.671 4.640 -0.001 0.000 0.242 64 D C 0.852 177.116 176.300 -0.059 0.000 1.132 64 D CA 0.165 54.157 54.000 -0.014 0.000 0.907 64 D CB 0.908 41.724 40.800 0.027 0.000 1.195 64 D HN -0.030 nan 8.370 nan 0.000 0.429 65 K N 0.298 120.659 120.400 -0.065 0.000 2.442 65 K HA -0.088 4.231 4.320 -0.001 0.000 0.200 65 K C 0.076 176.592 176.600 -0.140 0.000 1.045 65 K CA 0.175 56.410 56.287 -0.087 0.000 0.937 65 K CB -0.259 32.200 32.500 -0.068 0.000 0.757 65 K HN 0.376 nan 8.250 nan 0.000 0.474 66 L N -0.506 120.594 121.223 -0.205 0.000 2.344 66 L HA -0.213 4.126 4.340 -0.001 0.000 0.542 66 L C -1.019 175.616 176.870 -0.390 0.000 1.001 66 L CA 0.698 55.315 54.840 -0.371 0.000 1.242 66 L CB -0.704 41.179 42.059 -0.292 0.000 1.749 66 L HN 0.268 nan 8.230 nan 0.000 0.902 67 K N 2.340 122.363 120.400 -0.627 0.000 2.197 67 K HA 0.961 5.280 4.320 -0.001 0.000 0.247 67 K C -0.375 175.959 176.600 -0.442 0.000 1.077 67 K CA -0.427 55.626 56.287 -0.389 0.000 0.882 67 K CB 1.582 33.979 32.500 -0.172 0.000 1.396 67 K HN 0.730 nan 8.250 nan 0.000 0.482 68 T N -3.027 111.486 114.554 -0.068 0.000 2.950 68 T HA 0.335 4.684 4.350 -0.001 0.000 0.288 68 T C -2.141 172.779 174.700 0.367 0.000 1.035 68 T CA -2.136 60.046 62.100 0.136 0.000 1.028 68 T CB 1.504 70.417 68.868 0.075 0.000 1.109 68 T HN 0.232 nan 8.240 nan 0.000 0.514 69 P HA -0.106 nan 4.420 nan 0.000 0.217 69 P C 1.483 178.881 177.300 0.164 0.000 1.148 69 P CA 0.921 64.178 63.100 0.261 0.000 0.828 69 P CB 0.093 31.888 31.700 0.158 0.000 0.783 70 E N -0.217 120.063 120.200 0.133 0.000 2.085 70 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 70 E C 1.202 177.851 176.600 0.082 0.000 0.994 70 E CA 1.156 57.606 56.400 0.083 0.000 0.801 70 E CB -0.849 28.887 29.700 0.061 0.000 0.743 70 E HN 0.372 nan 8.360 nan 0.000 0.453 71 D N 0.270 120.734 120.400 0.107 0.000 2.363 71 D HA -0.018 4.622 4.640 -0.001 0.000 0.226 71 D C 0.105 176.471 176.300 0.109 0.000 1.020 71 D CA 0.164 54.219 54.000 0.091 0.000 0.892 71 D CB 0.311 41.158 40.800 0.078 0.000 0.900 71 D HN -0.057 nan 8.370 nan 0.000 0.531 72 V N 2.162 122.150 119.914 0.122 0.000 2.439 72 V HA 0.194 4.314 4.120 -0.001 0.000 0.282 72 V C -2.081 174.036 176.094 0.039 0.000 1.039 72 V CA -1.877 60.475 62.300 0.088 0.000 0.913 72 V CB 1.549 33.414 31.823 0.071 0.000 0.983 72 V HN -0.139 nan 8.190 nan 0.000 0.460 73 P HA 0.060 nan 4.420 nan 0.000 0.262 73 P C 0.387 177.683 177.300 -0.007 0.000 1.182 73 P CA 0.247 63.352 63.100 0.008 0.000 0.761 73 P CB 0.358 32.059 31.700 0.002 0.000 0.795 74 N N 1.228 119.927 118.700 -0.002 0.000 2.457 74 N HA -0.034 4.705 4.740 -0.001 0.000 0.180 74 N C 0.016 175.514 175.510 -0.020 0.000 1.050 74 N CA 1.125 54.169 53.050 -0.009 0.000 0.906 74 N CB 0.039 38.526 38.487 -0.000 0.000 0.968 74 N HN 0.494 nan 8.380 nan 0.000 0.445 75 D N 0.490 120.880 120.400 -0.017 0.000 2.340 75 D HA 0.348 4.988 4.640 -0.001 0.000 0.240 75 D C -2.455 173.818 176.300 -0.046 0.000 1.001 75 D CA -1.507 52.481 54.000 -0.020 0.000 0.888 75 D CB 1.872 42.680 40.800 0.013 0.000 1.310 75 D HN -0.137 nan 8.370 nan 0.000 0.474 76 P HA 0.012 nan 4.420 nan 0.000 0.266 76 P C 0.111 177.424 177.300 0.022 0.000 1.193 76 P CA 0.029 63.001 63.100 -0.212 0.000 0.770 76 P CB 0.552 32.036 31.700 -0.360 0.000 0.836 77 L N 3.636 124.893 121.223 0.056 0.000 2.482 77 L HA 0.155 4.495 4.340 -0.001 0.000 0.273 77 L C -1.792 175.333 176.870 0.426 0.000 1.228 77 L CA -1.704 53.274 54.840 0.230 0.000 0.827 77 L CB -0.718 41.478 42.059 0.227 0.000 1.099 77 L HN 0.272 nan 8.230 nan 0.000 0.494 78 P HA 0.293 nan 4.420 nan 0.000 0.272 78 P C -0.860 176.536 177.300 0.160 0.000 1.223 78 P CA -0.139 63.074 63.100 0.189 0.000 0.784 78 P CB 0.713 32.479 31.700 0.110 0.000 0.923 79 L N 1.435 122.696 121.223 0.062 0.000 2.333 79 L HA 0.471 4.810 4.340 -0.001 0.000 0.263 79 L C 0.413 177.296 176.870 0.023 0.000 1.014 79 L CA -1.337 53.491 54.840 -0.019 0.000 0.820 79 L CB 1.595 43.532 42.059 -0.203 0.000 1.352 79 L HN 0.257 nan 8.230 nan 0.000 0.421 80 I N 1.066 121.678 120.570 0.070 0.000 2.919 80 I HA -0.188 3.981 4.170 -0.001 0.000 0.303 80 I C 1.592 177.685 176.117 -0.040 0.000 1.221 80 I CA 0.567 61.896 61.300 0.048 0.000 1.444 80 I CB 1.264 39.350 38.000 0.144 0.000 1.331 80 I HN 0.885 nan 8.210 nan 0.000 0.572 81 S N 3.043 118.694 115.700 -0.082 0.000 2.440 81 S HA -0.231 4.238 4.470 -0.001 0.000 0.240 81 S C 1.319 175.788 174.600 -0.217 0.000 1.014 81 S CA 1.517 59.650 58.200 -0.112 0.000 0.980 81 S CB -0.245 62.904 63.200 -0.085 0.000 0.775 81 S HN 0.722 nan 8.310 nan 0.000 0.499 82 D N 0.630 120.776 120.400 -0.423 0.000 2.264 82 D HA 0.171 4.811 4.640 -0.001 0.000 0.208 82 D C -0.020 175.826 176.300 -0.758 0.000 0.966 82 D CA 0.691 54.270 54.000 -0.701 0.000 0.864 82 D CB -0.085 40.025 40.800 -1.150 0.000 0.933 82 D HN 0.487 nan 8.370 nan 0.000 0.499 83 F N 0.035 119.923 119.950 -0.104 0.000 2.618 83 F HA 0.422 4.948 4.527 -0.001 0.000 0.332 83 F C 0.342 176.038 175.800 -0.174 0.000 1.061 83 F CA -1.268 56.647 58.000 -0.142 0.000 0.974 83 F CB 1.251 40.132 39.000 -0.197 0.000 1.310 83 F HN -0.293 nan 8.300 nan 0.000 0.491 84 E N -0.469 119.753 120.200 0.037 0.000 2.366 84 E HA 0.336 4.686 4.350 -0.001 0.000 0.278 84 E C -2.137 174.422 176.600 -0.068 0.000 0.923 84 E CA -1.028 55.342 56.400 -0.050 0.000 0.761 84 E CB 1.400 31.124 29.700 0.040 0.000 1.231 84 E HN 0.558 nan 8.360 nan 0.000 0.443 85 W N 1.464 122.815 121.300 0.086 0.000 2.181 85 W HA 0.318 4.977 4.660 -0.001 0.000 0.335 85 W C 0.514 177.077 176.519 0.073 0.000 1.310 85 W CA -0.020 57.367 57.345 0.070 0.000 1.226 85 W CB 1.319 30.810 29.460 0.052 0.000 1.155 85 W HN 0.421 nan 8.180 nan 0.000 0.565 86 S N 2.219 118.133 115.700 0.357 0.000 2.571 86 S HA 0.210 4.679 4.470 -0.001 0.000 0.238 86 S C -0.539 174.203 174.600 0.235 0.000 1.153 86 S CA -0.715 57.628 58.200 0.238 0.000 1.141 86 S CB 0.137 63.446 63.200 0.181 0.000 1.133 86 S HN 0.323 nan 8.310 nan 0.000 0.464 87 T N 5.749 120.420 114.554 0.194 0.000 2.831 87 T HA 0.155 4.505 4.350 -0.001 0.000 0.291 87 T C 0.325 175.141 174.700 0.194 0.000 0.981 87 T CA 0.283 62.491 62.100 0.179 0.000 1.174 87 T CB -0.056 68.880 68.868 0.114 0.000 0.929 87 T HN 0.537 nan 8.240 nan 0.000 0.532 88 L N 3.262 124.648 121.223 0.271 0.000 2.395 88 L HA 0.327 4.666 4.340 -0.001 0.000 0.269 88 L C 0.514 177.519 176.870 0.225 0.000 1.133 88 L CA -0.353 54.635 54.840 0.246 0.000 0.812 88 L CB 1.028 43.273 42.059 0.310 0.000 1.125 88 L HN 0.634 nan 8.230 nan 0.000 0.452 89 D N 2.790 123.281 120.400 0.151 0.000 2.446 89 D HA 0.171 4.810 4.640 -0.001 0.000 0.251 89 D C 0.886 177.255 176.300 0.113 0.000 1.137 89 D CA -0.508 53.582 54.000 0.150 0.000 0.890 89 D CB 0.758 41.616 40.800 0.096 0.000 1.071 89 D HN 0.464 nan 8.370 nan 0.000 0.528 90 I N -0.445 120.212 120.570 0.145 0.000 3.083 90 I HA 0.020 4.189 4.170 -0.001 0.000 0.273 90 I C 0.561 176.672 176.117 -0.010 0.000 1.297 90 I CA 0.558 61.842 61.300 -0.028 0.000 1.452 90 I CB 0.169 38.068 38.000 -0.169 0.000 1.078 90 I HN -0.012 nan 8.210 nan 0.000 0.484 91 D N 1.397 121.851 120.400 0.091 0.000 2.363 91 D HA -0.052 4.587 4.640 -0.001 0.000 0.220 91 D C 0.370 176.710 176.300 0.067 0.000 0.994 91 D CA 0.821 54.880 54.000 0.098 0.000 0.890 91 D CB -0.141 40.754 40.800 0.159 0.000 0.906 91 D HN 0.454 nan 8.370 nan 0.000 0.530 92 D N 0.740 121.167 120.400 0.047 0.000 2.396 92 D HA -0.028 4.612 4.640 -0.001 0.000 0.225 92 D C 1.341 177.648 176.300 0.011 0.000 1.121 92 D CA -0.375 53.644 54.000 0.031 0.000 0.853 92 D CB 0.374 41.192 40.800 0.031 0.000 1.043 92 D HN -0.051 nan 8.370 nan 0.000 0.500 93 N N 4.888 123.597 118.700 0.015 0.000 2.258 93 N HA -0.212 4.528 4.740 -0.001 0.000 0.187 93 N C 1.566 177.076 175.510 -0.001 0.000 1.012 93 N CA 0.793 53.848 53.050 0.008 0.000 0.870 93 N CB -0.189 38.300 38.487 0.004 0.000 0.977 93 N HN 0.489 nan 8.380 nan 0.000 0.434 94 L N 0.352 121.577 121.223 0.003 0.000 2.056 94 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 94 L C 2.809 179.675 176.870 -0.007 0.000 1.078 94 L CA 1.216 56.059 54.840 0.005 0.000 0.749 94 L CB -0.436 41.630 42.059 0.011 0.000 0.901 94 L HN 0.210 nan 8.230 nan 0.000 0.433 95 Q N -0.476 119.315 119.800 -0.015 0.000 2.079 95 Q HA -0.229 4.110 4.340 -0.001 0.000 0.200 95 Q C 2.230 178.166 176.000 -0.107 0.000 0.974 95 Q CA 1.177 56.959 55.803 -0.035 0.000 0.840 95 Q CB -0.209 28.523 28.738 -0.010 0.000 0.898 95 Q HN 0.300 nan 8.270 nan 0.000 0.430 96 L N 1.493 122.634 121.223 -0.138 0.000 2.083 96 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 96 L C 1.472 178.236 176.870 -0.177 0.000 1.083 96 L CA 1.823 56.498 54.840 -0.274 0.000 0.752 96 L CB -0.414 41.494 42.059 -0.252 0.000 0.899 96 L HN 0.100 nan 8.230 nan 0.000 0.433 97 D N -0.498 119.875 120.400 -0.046 0.000 2.144 97 D HA -0.170 4.469 4.640 -0.001 0.000 0.200 97 D C 2.081 178.402 176.300 0.036 0.000 0.978 97 D CA 1.136 55.165 54.000 0.049 0.000 0.833 97 D CB 0.104 40.933 40.800 0.049 0.000 0.961 97 D HN 0.514 nan 8.370 nan 0.000 0.470 98 E N 0.018 120.208 120.200 -0.017 0.000 2.051 98 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 98 E C 2.080 178.655 176.600 -0.042 0.000 0.991 98 E CA 0.380 56.772 56.400 -0.013 0.000 0.799 98 E CB -0.104 29.588 29.700 -0.013 0.000 0.748 98 E HN 0.101 nan 8.360 nan 0.000 0.449 99 L N 0.660 121.788 121.223 -0.157 0.000 2.042 99 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 99 L C 2.281 179.114 176.870 -0.062 0.000 1.076 99 L CA 1.711 56.380 54.840 -0.286 0.000 0.749 99 L CB -0.725 40.935 42.059 -0.665 0.000 0.893 99 L HN 0.165 nan 8.230 nan 0.000 0.432 100 Y N 0.743 120.970 120.300 -0.122 0.000 2.165 100 Y HA -0.289 4.261 4.550 -0.001 0.000 0.286 100 Y C 2.684 178.702 175.900 0.197 0.000 1.155 100 Y CA 2.246 60.429 58.100 0.139 0.000 1.164 100 Y CB -0.464 38.111 38.460 0.191 0.000 0.978 100 Y HN 0.324 nan 8.280 nan 0.000 0.513 101 K N -0.215 120.188 120.400 0.006 0.000 2.057 101 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 101 K C 2.211 178.857 176.600 0.076 0.000 1.050 101 K CA 1.438 57.694 56.287 -0.052 0.000 0.935 101 K CB -0.536 31.950 32.500 -0.023 0.000 0.715 101 K HN 0.370 nan 8.250 nan 0.000 0.439 102 L N 1.706 122.985 121.223 0.094 0.000 2.042 102 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 102 L C 2.040 179.023 176.870 0.188 0.000 1.076 102 L CA 1.535 56.455 54.840 0.134 0.000 0.749 102 L CB -0.303 41.825 42.059 0.115 0.000 0.893 102 L HN 0.213 nan 8.230 nan 0.000 0.432 103 L N -1.976 119.384 121.223 0.230 0.000 2.027 103 L HA -0.245 4.094 4.340 -0.001 0.000 0.206 103 L C 2.520 179.640 176.870 0.417 0.000 1.074 103 L CA 1.682 56.741 54.840 0.366 0.000 0.745 103 L CB -0.898 41.416 42.059 0.425 0.000 0.898 103 L HN 0.325 nan 8.230 nan 0.000 0.433 104 Y N 1.148 121.559 120.300 0.186 0.000 2.151 104 Y HA -0.343 4.206 4.550 -0.001 0.000 0.284 104 Y C 2.267 178.219 175.900 0.086 0.000 1.166 104 Y CA 2.067 60.221 58.100 0.090 0.000 1.163 104 Y CB -0.092 38.239 38.460 -0.214 0.000 0.974 104 Y HN 0.266 nan 8.280 nan 0.000 0.511 105 D N -1.000 119.522 120.400 0.204 0.000 2.183 105 D HA -0.080 4.559 4.640 -0.001 0.000 0.205 105 D C 1.108 177.415 176.300 0.011 0.000 0.962 105 D CA 1.175 55.226 54.000 0.085 0.000 0.849 105 D CB -0.186 40.664 40.800 0.083 0.000 0.978 105 D HN 0.513 nan 8.370 nan 0.000 0.488 106 N N -0.698 118.045 118.700 0.073 0.000 2.184 106 N HA -0.058 4.681 4.740 -0.001 0.000 0.206 106 N C -0.247 175.379 175.510 0.194 0.000 1.151 106 N CA -0.137 52.951 53.050 0.063 0.000 0.878 106 N CB 0.925 39.410 38.487 -0.004 0.000 1.014 106 N HN 0.111 nan 8.380 nan 0.000 0.512 107 Y N 2.127 122.524 120.300 0.161 0.000 2.888 107 Y HA 0.254 4.803 4.550 -0.001 0.000 0.341 107 Y C 0.262 176.331 175.900 0.282 0.000 1.241 107 Y CA -0.383 57.863 58.100 0.243 0.000 1.440 107 Y CB -0.026 38.638 38.460 0.339 0.000 1.517 107 Y HN -0.242 nan 8.280 nan 0.000 0.518 108 V N 2.635 122.588 119.914 0.064 0.000 2.909 108 V HA 0.126 4.245 4.120 -0.001 0.000 0.362 108 V C -0.079 175.987 176.094 -0.047 0.000 1.356 108 V CA -0.528 61.780 62.300 0.014 0.000 1.195 108 V CB -0.255 31.540 31.823 -0.048 0.000 1.256 108 V HN 0.532 nan 8.190 nan 0.000 0.567 109 E N 0.682 120.822 120.200 -0.099 0.000 2.259 109 E HA 0.183 4.533 4.350 -0.001 0.000 0.281 109 E C -0.250 176.334 176.600 -0.027 0.000 1.037 109 E CA -0.014 56.340 56.400 -0.076 0.000 0.854 109 E CB 1.091 30.727 29.700 -0.107 0.000 1.051 109 E HN 0.335 nan 8.360 nan 0.000 0.409 110 D N 0.734 121.127 120.400 -0.012 0.000 3.070 110 D HA -0.166 4.474 4.640 -0.001 0.000 0.210 110 D C 0.346 176.638 176.300 -0.014 0.000 1.103 110 D CA 1.317 55.321 54.000 0.007 0.000 0.980 110 D CB -1.785 39.039 40.800 0.039 0.000 1.100 110 D HN 0.743 nan 8.370 nan 0.000 0.423 111 I N -2.897 117.642 120.570 -0.052 0.000 3.067 111 I HA 0.600 4.769 4.170 -0.001 0.000 0.312 111 I C 0.205 176.226 176.117 -0.159 0.000 1.073 111 I CA -1.067 60.166 61.300 -0.112 0.000 1.016 111 I CB 1.862 39.721 38.000 -0.234 0.000 1.227 111 I HN -0.327 nan 8.210 nan 0.000 0.456 112 D N 1.551 121.841 120.400 -0.184 0.000 2.400 112 D HA 0.308 4.947 4.640 -0.001 0.000 0.238 112 D C 1.105 177.189 176.300 -0.360 0.000 1.157 112 D CA 0.837 54.652 54.000 -0.309 0.000 0.889 112 D CB 1.616 42.082 40.800 -0.556 0.000 1.199 112 D HN 0.716 nan 8.370 nan 0.000 0.436 113 A N 1.527 124.153 122.820 -0.324 0.000 1.969 113 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 113 A C 1.948 179.330 177.584 -0.336 0.000 1.169 113 A CA 1.808 53.682 52.037 -0.271 0.000 0.635 113 A CB -0.793 18.085 19.000 -0.203 0.000 0.810 113 A HN 0.707 nan 8.150 nan 0.000 0.445 114 T N -3.410 110.843 114.554 -0.502 0.000 3.160 114 T HA 0.288 4.638 4.350 -0.001 0.000 0.257 114 T C -0.008 174.373 174.700 -0.531 0.000 1.147 114 T CA -0.041 61.745 62.100 -0.523 0.000 1.064 114 T CB -0.533 67.978 68.868 -0.595 0.000 0.949 114 T HN 0.057 nan 8.240 nan 0.000 0.526 115 F N 1.406 121.119 119.950 -0.396 0.000 2.522 115 F HA 0.788 5.314 4.527 -0.001 0.000 0.324 115 F C 0.450 175.905 175.800 -0.576 0.000 1.077 115 F CA -1.890 55.760 58.000 -0.584 0.000 0.944 115 F CB 1.428 39.744 39.000 -1.140 0.000 1.175 115 F HN -0.192 nan 8.300 nan 0.000 0.468 116 R N 1.345 121.708 120.500 -0.227 0.000 2.651 116 R HA 0.368 4.707 4.340 -0.001 0.000 0.278 116 R C -1.547 174.755 176.300 0.003 0.000 1.010 116 R CA -0.978 54.974 56.100 -0.247 0.000 0.896 116 R CB 1.516 31.513 30.300 -0.505 0.000 1.211 116 R HN 0.397 nan 8.270 nan 0.000 0.456 117 F N 1.697 121.744 119.950 0.163 0.000 2.543 117 F HA 0.135 4.661 4.527 -0.001 0.000 0.375 117 F C 1.414 177.126 175.800 -0.148 0.000 1.075 117 F CA 0.420 58.393 58.000 -0.044 0.000 1.225 117 F CB 0.530 39.342 39.000 -0.312 0.000 1.099 117 F HN 0.102 nan 8.300 nan 0.000 0.561 118 K N 5.037 125.406 120.400 -0.053 0.000 2.300 118 K HA 0.238 4.557 4.320 -0.001 0.000 0.264 118 K C -1.576 174.876 176.600 -0.247 0.000 1.083 118 K CA -0.432 55.880 56.287 0.042 0.000 0.958 118 K CB 0.105 32.645 32.500 0.067 0.000 1.318 118 K HN 0.453 nan 8.250 nan 0.000 0.448 119 Y N 1.638 121.903 120.300 -0.058 0.000 2.350 119 Y HA 0.132 4.682 4.550 -0.001 0.000 0.340 119 Y C 0.853 176.424 175.900 -0.549 0.000 1.006 119 Y CA -0.404 57.386 58.100 -0.518 0.000 1.166 119 Y CB 1.343 39.392 38.460 -0.685 0.000 1.168 119 Y HN 0.511 nan 8.280 nan 0.000 0.502 120 S N 1.547 117.160 115.700 -0.145 0.000 2.730 120 S HA 0.170 4.640 4.470 -0.001 0.000 0.284 120 S C 1.122 175.788 174.600 0.109 0.000 1.153 120 S CA -0.574 57.613 58.200 -0.023 0.000 0.995 120 S CB 0.877 64.105 63.200 0.047 0.000 1.058 120 S HN 0.880 nan 8.310 nan 0.000 0.552 121 H N 0.295 119.419 119.070 0.091 0.000 2.357 121 H HA -0.062 4.493 4.556 -0.001 0.000 0.301 121 H C 1.803 177.209 175.328 0.130 0.000 1.082 121 H CA 2.163 58.305 56.048 0.157 0.000 1.342 121 H CB -0.229 29.575 29.762 0.070 0.000 1.389 121 H HN 0.920 nan 8.280 nan 0.000 0.511 122 E N -0.299 119.984 120.200 0.138 0.000 2.085 122 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 122 E C 2.128 178.733 176.600 0.007 0.000 0.994 122 E CA 1.031 57.461 56.400 0.050 0.000 0.801 122 E CB -0.293 29.443 29.700 0.061 0.000 0.743 122 E HN 0.408 nan 8.360 nan 0.000 0.453 123 F N 0.037 119.941 119.950 -0.078 0.000 2.134 123 F HA -0.194 4.332 4.527 -0.001 0.000 0.299 123 F C 1.661 177.438 175.800 -0.039 0.000 1.097 123 F CA 1.354 59.322 58.000 -0.053 0.000 1.264 123 F CB -0.205 38.727 39.000 -0.114 0.000 1.001 123 F HN 0.031 nan 8.300 nan 0.000 0.479 124 F N 0.509 120.479 119.950 0.033 0.000 2.186 124 F HA -0.197 4.330 4.527 -0.001 0.000 0.299 124 F C 2.495 178.062 175.800 -0.388 0.000 1.090 124 F CA 1.143 59.018 58.000 -0.208 0.000 1.307 124 F CB -1.071 37.738 39.000 -0.319 0.000 1.019 124 F HN -0.027 nan 8.300 nan 0.000 0.489 125 Q N -0.883 118.753 119.800 -0.273 0.000 2.061 125 Q HA -0.264 4.075 4.340 -0.001 0.000 0.204 125 Q C 2.154 177.943 176.000 -0.351 0.000 0.984 125 Q CA 1.861 57.355 55.803 -0.514 0.000 0.846 125 Q CB -1.387 27.049 28.738 -0.504 0.000 0.902 125 Q HN 0.643 nan 8.270 nan 0.000 0.421 126 W N 1.097 122.170 121.300 -0.379 0.000 2.355 126 W HA -0.112 4.548 4.660 -0.001 0.000 0.309 126 W C 2.290 178.637 176.519 -0.287 0.000 1.206 126 W CA 2.339 59.459 57.345 -0.374 0.000 1.284 126 W CB -0.473 28.712 29.460 -0.458 0.000 1.145 126 W HN 0.120 nan 8.180 nan 0.000 0.502 127 A N -0.135 122.481 122.820 -0.339 0.000 1.930 127 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 127 A C 1.985 179.512 177.584 -0.094 0.000 1.175 127 A CA 1.791 53.646 52.037 -0.303 0.000 0.627 127 A CB -0.726 18.198 19.000 -0.127 0.000 0.815 127 A HN 0.395 nan 8.150 nan 0.000 0.443 128 L N -1.620 119.489 121.223 -0.191 0.000 2.638 128 L HA 0.151 4.490 4.340 -0.001 0.000 0.232 128 L C 0.584 177.206 176.870 -0.413 0.000 1.099 128 L CA 0.190 54.924 54.840 -0.176 0.000 0.883 128 L CB 0.233 42.142 42.059 -0.251 0.000 1.136 128 L HN 0.123 nan 8.230 nan 0.000 0.492 129 K N 1.325 121.310 120.400 -0.693 0.000 3.109 129 K HA 0.296 4.616 4.320 -0.001 0.000 0.214 129 K C -2.466 173.690 176.600 -0.740 0.000 1.196 129 K CA -1.389 54.234 56.287 -1.108 0.000 1.115 129 K CB 0.324 32.031 32.500 -1.322 0.000 1.103 129 K HN 0.065 nan 8.250 nan 0.000 0.467 130 P HA 0.185 nan 4.420 nan 0.000 0.274 130 P C -2.693 174.420 177.300 -0.312 0.000 1.256 130 P CA -1.631 60.803 63.100 -1.109 0.000 0.795 130 P CB -0.287 30.968 31.700 -0.742 0.000 1.038 131 P HA 0.042 nan 4.420 nan 0.000 0.262 131 P C 1.020 178.348 177.300 0.048 0.000 1.182 131 P CA 1.460 64.552 63.100 -0.015 0.000 0.761 131 P CB -0.408 31.286 31.700 -0.009 0.000 0.795 132 G N 1.828 110.647 108.800 0.032 0.000 2.175 132 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.244 132 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.244 132 G C 0.080 174.955 174.900 -0.042 0.000 0.982 132 G CA -0.164 44.913 45.100 -0.037 0.000 0.641 132 G HN 0.671 nan 8.290 nan 0.000 0.527 133 W N 1.196 122.419 121.300 -0.128 0.000 2.148 133 W HA 0.645 5.304 4.660 -0.001 0.000 0.347 133 W C -0.074 176.284 176.519 -0.269 0.000 1.288 133 W CA -0.259 57.013 57.345 -0.122 0.000 1.252 133 W CB 0.161 29.574 29.460 -0.079 0.000 1.156 133 W HN 0.256 nan 8.180 nan 0.000 0.580 134 R N 2.977 123.305 120.500 -0.286 0.000 2.513 134 R HA 0.190 4.530 4.340 -0.001 0.000 0.301 134 R C 0.924 176.901 176.300 -0.539 0.000 0.968 134 R CA -0.914 54.766 56.100 -0.701 0.000 0.872 134 R CB 2.561 32.193 30.300 -1.113 0.000 1.177 134 R HN 0.467 nan 8.270 nan 0.000 0.444 135 K N 0.930 120.975 120.400 -0.593 0.000 2.097 135 K HA -0.207 4.113 4.320 -0.001 0.000 0.206 135 K C 1.132 177.618 176.600 -0.189 0.000 1.049 135 K CA 1.861 57.956 56.287 -0.320 0.000 0.933 135 K CB -0.004 32.379 32.500 -0.196 0.000 0.717 135 K HN 0.511 nan 8.250 nan 0.000 0.442 136 D N -0.738 119.525 120.400 -0.229 0.000 2.354 136 D HA -0.184 4.456 4.640 -0.001 0.000 0.216 136 D C 0.464 176.854 176.300 0.151 0.000 0.970 136 D CA 0.801 54.748 54.000 -0.090 0.000 0.905 136 D CB 0.138 40.823 40.800 -0.191 0.000 0.903 136 D HN 0.243 nan 8.370 nan 0.000 0.508 137 W N 0.342 121.586 121.300 -0.093 0.000 3.223 137 W HA 0.272 4.931 4.660 -0.002 0.000 0.389 137 W C -0.065 176.554 176.519 0.166 0.000 1.118 137 W CA -0.439 56.902 57.345 -0.006 0.000 1.902 137 W CB -0.902 28.568 29.460 0.016 0.000 1.094 137 W HN 0.174 nan 8.180 nan 0.000 0.666 138 H N 0.164 119.380 119.070 0.243 0.000 2.572 138 H HA 0.320 4.875 4.556 -0.001 0.000 0.248 138 H C -0.371 175.022 175.328 0.108 0.000 1.397 138 H CA -0.514 55.664 56.048 0.216 0.000 1.319 138 H CB 0.993 30.985 29.762 0.384 0.000 1.452 138 H HN -0.437 nan 8.280 nan 0.000 0.535 139 V N 2.985 122.846 119.914 -0.088 0.000 2.368 139 V HA 0.292 4.411 4.120 -0.001 0.000 0.266 139 V C 0.928 177.032 176.094 0.017 0.000 1.045 139 V CA -0.497 61.792 62.300 -0.018 0.000 0.899 139 V CB 0.956 32.739 31.823 -0.067 0.000 1.006 139 V HN 0.752 nan 8.190 nan 0.000 0.470 140 G N 3.454 112.435 108.800 0.302 0.000 2.509 140 G HA2 0.690 4.650 3.960 -0.001 0.000 0.328 140 G HA3 0.690 4.650 3.960 -0.001 0.000 0.328 140 G C -1.201 173.878 174.900 0.298 0.000 1.194 140 G CA -0.616 44.710 45.100 0.378 0.000 0.967 140 G HN 0.520 nan 8.290 nan 0.000 0.488 141 V N 0.329 120.346 119.914 0.172 0.000 2.638 141 V HA 0.568 4.688 4.120 -0.001 0.000 0.306 141 V C -0.274 175.842 176.094 0.037 0.000 1.052 141 V CA -0.781 61.523 62.300 0.008 0.000 0.885 141 V CB 1.942 33.634 31.823 -0.218 0.000 0.999 141 V HN 0.777 nan 8.190 nan 0.000 0.424 142 R N 2.059 122.597 120.500 0.063 0.000 2.670 142 R HA 0.656 4.996 4.340 -0.001 0.000 0.289 142 R C -0.997 175.419 176.300 0.193 0.000 0.965 142 R CA -0.777 55.387 56.100 0.107 0.000 0.899 142 R CB 2.521 32.880 30.300 0.099 0.000 1.173 142 R HN 0.517 nan 8.270 nan 0.000 0.456 143 V N 4.191 124.239 119.914 0.224 0.000 2.470 143 V HA 0.030 4.149 4.120 -0.001 0.000 0.276 143 V C 0.903 177.046 176.094 0.081 0.000 1.040 143 V CA 0.286 62.747 62.300 0.269 0.000 1.008 143 V CB 0.708 32.663 31.823 0.219 0.000 0.990 143 V HN 0.740 nan 8.190 nan 0.000 0.477 144 K N 3.469 123.874 120.400 0.007 0.000 2.063 144 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 144 K C 2.277 178.864 176.600 -0.020 0.000 1.048 144 K CA 1.688 57.966 56.287 -0.015 0.000 0.928 144 K CB -0.258 32.210 32.500 -0.053 0.000 0.713 144 K HN 0.954 nan 8.250 nan 0.000 0.442 145 S N 0.798 116.472 115.700 -0.044 0.000 2.368 145 S HA -0.217 4.253 4.470 -0.001 0.000 0.226 145 S C 2.111 176.705 174.600 -0.011 0.000 1.044 145 S CA 2.233 60.413 58.200 -0.034 0.000 1.062 145 S CB -0.808 62.364 63.200 -0.047 0.000 0.931 145 S HN 0.477 nan 8.310 nan 0.000 0.440 146 T N -4.148 110.408 114.554 0.002 0.000 3.010 146 T HA 0.566 4.916 4.350 -0.001 0.000 0.257 146 T C 1.548 176.262 174.700 0.024 0.000 1.020 146 T CA 0.726 62.833 62.100 0.012 0.000 0.938 146 T CB 0.171 69.046 68.868 0.012 0.000 1.049 146 T HN 1.453 nan 8.240 nan 0.000 0.522 147 G N 1.886 110.706 108.800 0.034 0.000 2.184 147 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.264 147 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.264 147 G C 0.011 174.944 174.900 0.055 0.000 0.975 147 G CA 0.324 45.452 45.100 0.045 0.000 0.642 147 G HN 0.808 nan 8.290 nan 0.000 0.536 148 K N 0.642 121.073 120.400 0.053 0.000 2.401 148 K HA 0.341 4.660 4.320 -0.001 0.000 0.278 148 K C 0.612 177.257 176.600 0.074 0.000 1.018 148 K CA -0.631 55.691 56.287 0.057 0.000 0.981 148 K CB 0.181 32.708 32.500 0.045 0.000 0.933 148 K HN 0.213 nan 8.250 nan 0.000 0.477 149 L N 6.062 127.333 121.223 0.080 0.000 2.418 149 L HA 0.005 4.344 4.340 -0.001 0.000 0.274 149 L C 0.882 177.819 176.870 0.111 0.000 1.135 149 L CA 0.023 54.921 54.840 0.096 0.000 0.870 149 L CB 0.947 43.059 42.059 0.089 0.000 1.154 149 L HN 0.662 nan 8.230 nan 0.000 0.462 150 V N 1.210 121.177 119.914 0.088 0.000 3.502 150 V HA 0.590 4.709 4.120 -0.001 0.000 0.288 150 V C 0.307 176.453 176.094 0.086 0.000 1.461 150 V CA 0.421 62.773 62.300 0.086 0.000 1.029 150 V CB 0.319 32.126 31.823 -0.027 0.000 0.843 150 V HN 0.714 nan 8.190 nan 0.000 0.438 151 A N -0.057 122.820 122.820 0.096 0.000 2.612 151 A HA 0.859 5.179 4.320 -0.001 0.000 0.293 151 A C -1.789 175.960 177.584 0.275 0.000 1.075 151 A CA -0.461 51.659 52.037 0.138 0.000 0.680 151 A CB 2.359 21.363 19.000 0.006 0.000 1.279 151 A HN 0.715 nan 8.150 nan 0.000 0.411 152 F N 0.143 120.163 119.950 0.117 0.000 2.654 152 F HA 0.831 5.357 4.527 -0.001 0.000 0.308 152 F C -1.511 174.387 175.800 0.163 0.000 1.108 152 F CA -0.662 57.416 58.000 0.130 0.000 0.957 152 F CB 1.528 40.578 39.000 0.083 0.000 1.309 152 F HN 0.760 nan 8.300 nan 0.000 0.446 153 I N 3.136 123.222 120.570 -0.807 0.000 2.787 153 I HA 0.776 4.945 4.170 -0.001 0.000 0.294 153 I C -1.871 173.860 176.117 -0.643 0.000 1.365 153 I CA -0.458 60.592 61.300 -0.417 0.000 1.029 153 I CB 1.862 39.791 38.000 -0.119 0.000 1.313 153 I HN 0.902 nan 8.210 nan 0.000 0.431 154 A N 5.067 127.777 122.820 -0.183 0.000 2.423 154 A HA 1.000 5.319 4.320 -0.001 0.000 0.304 154 A C -1.422 176.225 177.584 0.105 0.000 1.104 154 A CA -0.339 51.706 52.037 0.014 0.000 0.757 154 A CB 1.856 20.992 19.000 0.228 0.000 1.313 154 A HN 1.008 nan 8.150 nan 0.000 0.423 155 A N 0.535 123.450 122.820 0.158 0.000 2.374 155 A HA 0.808 5.127 4.320 -0.001 0.000 0.305 155 A C -0.433 177.333 177.584 0.303 0.000 1.053 155 A CA -0.405 51.650 52.037 0.029 0.000 0.726 155 A CB 1.261 19.985 19.000 -0.460 0.000 1.229 155 A HN 0.896 nan 8.150 nan 0.000 0.431 156 T N 4.216 118.923 114.554 0.256 0.000 2.861 156 T HA 0.670 5.020 4.350 -0.001 0.000 0.287 156 T C -2.945 171.926 174.700 0.285 0.000 1.003 156 T CA -1.189 61.132 62.100 0.369 0.000 0.977 156 T CB 1.818 70.883 68.868 0.328 0.000 0.996 156 T HN 0.505 nan 8.240 nan 0.000 0.448 157 P HA 0.374 nan 4.420 nan 0.000 0.271 157 P C -0.958 176.398 177.300 0.093 0.000 1.216 157 P CA -0.291 62.952 63.100 0.238 0.000 0.776 157 P CB 0.909 32.763 31.700 0.257 0.000 0.881 158 V N 2.606 122.468 119.914 -0.088 0.000 3.000 158 V HA 0.431 4.551 4.120 -0.001 0.000 0.300 158 V C -1.239 174.542 176.094 -0.522 0.000 1.251 158 V CA -0.303 61.809 62.300 -0.314 0.000 0.972 158 V CB 2.558 34.093 31.823 -0.480 0.000 1.065 158 V HN 0.511 nan 8.190 nan 0.000 0.431 159 T N 7.125 121.369 114.554 -0.517 0.000 2.779 159 T HA 0.730 5.079 4.350 -0.001 0.000 0.280 159 T C -0.972 173.429 174.700 -0.499 0.000 0.987 159 T CA 0.060 61.903 62.100 -0.428 0.000 0.966 159 T CB 0.764 69.504 68.868 -0.214 0.000 0.933 159 T HN 0.440 nan 8.240 nan 0.000 0.442 160 F N 1.816 121.690 119.950 -0.128 0.000 2.523 160 F HA 0.694 5.220 4.527 -0.002 0.000 0.329 160 F C 0.451 176.165 175.800 -0.144 0.000 1.061 160 F CA -1.286 56.627 58.000 -0.144 0.000 0.967 160 F CB 1.602 40.517 39.000 -0.143 0.000 1.218 160 F HN 0.263 nan 8.300 nan 0.000 0.480 161 K N 1.934 122.387 120.400 0.089 0.000 2.482 161 K HA 0.590 4.910 4.320 -0.001 0.000 0.251 161 K C -1.916 174.669 176.600 -0.026 0.000 0.936 161 K CA -0.533 55.747 56.287 -0.012 0.000 0.791 161 K CB 1.491 33.948 32.500 -0.073 0.000 1.213 161 K HN 0.689 nan 8.250 nan 0.000 0.428 162 L N 5.232 126.428 121.223 -0.045 0.000 2.272 162 L HA 0.278 4.617 4.340 -0.001 0.000 0.284 162 L C 0.950 177.813 176.870 -0.011 0.000 1.045 162 L CA -0.375 54.441 54.840 -0.040 0.000 0.842 162 L CB 0.852 42.881 42.059 -0.050 0.000 1.224 162 L HN 0.807 nan 8.230 nan 0.000 0.430 163 N N 1.808 120.501 118.700 -0.012 0.000 2.104 163 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 163 N C 1.428 176.944 175.510 0.011 0.000 1.024 163 N CA 1.352 54.392 53.050 -0.016 0.000 0.853 163 N CB 0.132 38.599 38.487 -0.033 0.000 1.008 163 N HN 0.515 nan 8.380 nan 0.000 0.424 164 K N 0.370 120.800 120.400 0.050 0.000 2.032 164 K HA -0.083 4.237 4.320 -0.001 0.000 0.209 164 K C 2.080 178.741 176.600 0.102 0.000 1.048 164 K CA 1.653 57.994 56.287 0.090 0.000 0.927 164 K CB -0.061 32.547 32.500 0.181 0.000 0.712 164 K HN 0.240 nan 8.250 nan 0.000 0.441 165 S N 0.152 115.915 115.700 0.104 0.000 2.575 165 S HA -0.004 4.465 4.470 -0.001 0.000 0.215 165 S C 0.557 175.186 174.600 0.049 0.000 0.966 165 S CA -0.159 58.094 58.200 0.090 0.000 0.911 165 S CB -0.159 63.094 63.200 0.088 0.000 0.780 165 S HN 0.372 nan 8.310 nan 0.000 0.514 166 N N 1.366 120.082 118.700 0.027 0.000 2.721 166 N HA -0.131 4.608 4.740 -0.001 0.000 0.249 166 N C -1.310 174.203 175.510 0.005 0.000 1.072 166 N CA 0.512 53.564 53.050 0.003 0.000 0.710 166 N CB -0.511 37.977 38.487 0.001 0.000 0.993 166 N HN 0.363 nan 8.380 nan 0.000 0.547 167 K N 0.825 121.231 120.400 0.011 0.000 2.185 167 K HA 0.421 4.741 4.320 -0.001 0.000 0.269 167 K C -0.141 176.452 176.600 -0.012 0.000 0.987 167 K CA -0.543 55.754 56.287 0.017 0.000 0.865 167 K CB 2.224 34.758 32.500 0.056 0.000 1.090 167 K HN -0.025 nan 8.250 nan 0.000 0.450 168 V N 4.962 124.872 119.914 -0.007 0.000 2.483 168 V HA 0.507 4.627 4.120 -0.001 0.000 0.295 168 V C 0.028 176.122 176.094 -0.000 0.000 1.035 168 V CA -0.784 61.506 62.300 -0.017 0.000 0.896 168 V CB 1.292 33.100 31.823 -0.024 0.000 0.986 168 V HN 0.564 nan 8.190 nan 0.000 0.447 169 I N 3.138 123.709 120.570 0.002 0.000 2.500 169 I HA 0.362 4.531 4.170 -0.001 0.000 0.286 169 I C -0.994 175.130 176.117 0.013 0.000 1.063 169 I CA -0.589 60.725 61.300 0.023 0.000 1.062 169 I CB 2.050 40.050 38.000 -0.000 0.000 1.223 169 I HN 0.415 nan 8.210 nan 0.000 0.435 170 D N 4.723 125.135 120.400 0.020 0.000 2.343 170 D HA 0.449 5.088 4.640 -0.001 0.000 0.255 170 D C -0.198 176.108 176.300 0.011 0.000 1.187 170 D CA 0.564 54.559 54.000 -0.009 0.000 0.875 170 D CB 1.140 41.956 40.800 0.027 0.000 1.136 170 D HN 0.530 nan 8.370 nan 0.000 0.469 171 S N 0.607 116.271 115.700 -0.060 0.000 3.331 171 S HA 0.714 5.183 4.470 -0.001 0.000 0.316 171 S C -0.715 173.847 174.600 -0.063 0.000 1.104 171 S CA -0.742 57.449 58.200 -0.016 0.000 0.977 171 S CB 1.521 64.787 63.200 0.111 0.000 1.370 171 S HN 0.225 nan 8.310 nan 0.000 0.731 172 V N 0.779 120.672 119.914 -0.035 0.000 3.120 172 V HA 0.494 4.614 4.120 -0.001 0.000 0.303 172 V C -1.613 174.499 176.094 0.031 0.000 1.238 172 V CA -0.575 61.693 62.300 -0.054 0.000 1.008 172 V CB 2.082 33.774 31.823 -0.218 0.000 1.064 172 V HN 0.848 nan 8.190 nan 0.000 0.434 173 E N 3.790 124.021 120.200 0.052 0.000 2.151 173 E HA 0.522 4.871 4.350 -0.001 0.000 0.275 173 E C -1.292 175.371 176.600 0.105 0.000 0.936 173 E CA -0.563 55.904 56.400 0.111 0.000 0.777 173 E CB 1.441 31.202 29.700 0.102 0.000 1.108 173 E HN 0.588 nan 8.360 nan 0.000 0.401 174 I N 5.318 125.972 120.570 0.140 0.000 2.304 174 I HA 0.239 4.408 4.170 -0.001 0.000 0.291 174 I C -0.163 176.109 176.117 0.258 0.000 1.018 174 I CA -0.471 60.937 61.300 0.180 0.000 1.260 174 I CB 0.593 38.724 38.000 0.218 0.000 1.390 174 I HN 0.542 nan 8.210 nan 0.000 0.475 175 N N 4.653 123.493 118.700 0.233 0.000 3.316 175 N HA 0.430 5.169 4.740 -0.001 0.000 0.300 175 N C -0.190 175.513 175.510 0.321 0.000 1.567 175 N CA -1.083 52.091 53.050 0.205 0.000 0.821 175 N CB 0.551 39.051 38.487 0.022 0.000 1.748 175 N HN 0.366 nan 8.380 nan 0.000 0.603 176 F N -1.925 118.107 119.950 0.137 0.000 3.090 176 F HA -0.150 4.376 4.527 -0.001 0.000 0.282 176 F C 0.037 175.978 175.800 0.235 0.000 0.923 176 F CA -0.012 58.021 58.000 0.054 0.000 0.977 176 F CB -0.978 38.110 39.000 0.146 0.000 0.954 176 F HN 0.522 nan 8.300 nan 0.000 0.695 177 L N 1.649 123.137 121.223 0.441 0.000 2.407 177 L HA 0.423 4.762 4.340 -0.001 0.000 0.282 177 L C -0.064 177.097 176.870 0.486 0.000 1.110 177 L CA -0.417 54.656 54.840 0.387 0.000 0.863 177 L CB 0.240 42.515 42.059 0.360 0.000 1.207 177 L HN 0.364 nan 8.230 nan 0.000 0.454 178 C N 6.853 126.410 119.300 0.427 0.000 2.547 178 C HA 0.727 5.186 4.460 -0.001 0.000 0.313 178 C C -0.359 174.804 174.990 0.287 0.000 1.191 178 C CA -0.828 58.454 59.018 0.440 0.000 1.474 178 C CB 0.787 28.801 27.740 0.458 0.000 2.081 178 C HN 0.812 nan 8.230 nan 0.000 0.476 179 I N 5.428 126.133 120.570 0.225 0.000 2.582 179 I HA 0.310 4.479 4.170 -0.001 0.000 0.292 179 I C -0.106 176.095 176.117 0.139 0.000 1.066 179 I CA -0.529 60.860 61.300 0.148 0.000 1.053 179 I CB 1.458 39.515 38.000 0.096 0.000 1.241 179 I HN 0.701 nan 8.210 nan 0.000 0.421 180 H N 6.232 125.340 119.070 0.062 0.000 3.001 180 H HA 0.055 4.610 4.556 -0.001 0.000 0.334 180 H C 0.646 176.007 175.328 0.055 0.000 1.034 180 H CA 1.018 57.104 56.048 0.064 0.000 1.420 180 H CB 1.142 30.930 29.762 0.043 0.000 1.405 180 H HN 0.599 nan 8.280 nan 0.000 0.593 181 K N 3.286 123.569 120.400 -0.195 0.000 2.160 181 K HA -0.147 4.172 4.320 -0.001 0.000 0.206 181 K C 1.471 178.157 176.600 0.144 0.000 1.047 181 K CA 1.102 57.378 56.287 -0.018 0.000 0.930 181 K CB 0.237 32.683 32.500 -0.090 0.000 0.720 181 K HN 0.438 nan 8.250 nan 0.000 0.450 182 K N 0.599 121.237 120.400 0.397 0.000 2.487 182 K HA 0.057 4.376 4.320 -0.001 0.000 0.192 182 K C 1.340 178.044 176.600 0.174 0.000 1.027 182 K CA 0.532 56.978 56.287 0.265 0.000 1.054 182 K CB 0.318 32.962 32.500 0.240 0.000 0.824 182 K HN 0.226 nan 8.250 nan 0.000 0.510 183 L N 0.199 121.524 121.223 0.171 0.000 2.857 183 L HA 0.210 4.549 4.340 -0.001 0.000 0.249 183 L C 1.275 178.180 176.870 0.058 0.000 1.172 183 L CA -0.342 54.549 54.840 0.086 0.000 0.980 183 L CB 0.211 42.278 42.059 0.013 0.000 1.299 183 L HN -0.183 nan 8.230 nan 0.000 0.535 184 R N 0.827 121.368 120.500 0.069 0.000 2.249 184 R HA -0.057 4.283 4.340 -0.001 0.000 0.230 184 R C 0.891 177.216 176.300 0.041 0.000 1.121 184 R CA 0.731 56.861 56.100 0.050 0.000 0.997 184 R CB -0.451 29.877 30.300 0.047 0.000 0.867 184 R HN 0.362 nan 8.270 nan 0.000 0.465 185 N N 0.102 118.829 118.700 0.045 0.000 2.235 185 N HA 0.023 4.762 4.740 -0.001 0.000 0.209 185 N C 0.663 176.199 175.510 0.042 0.000 1.122 185 N CA 0.106 53.181 53.050 0.040 0.000 0.845 185 N CB 0.557 39.069 38.487 0.042 0.000 1.004 185 N HN -0.014 nan 8.380 nan 0.000 0.499 186 K N 0.454 120.878 120.400 0.040 0.000 2.367 186 K HA 0.213 4.533 4.320 -0.001 0.000 0.194 186 K C -0.030 176.584 176.600 0.023 0.000 1.027 186 K CA -0.124 56.190 56.287 0.045 0.000 1.075 186 K CB 0.706 33.237 32.500 0.051 0.000 0.845 186 K HN 0.030 nan 8.250 nan 0.000 0.529 187 R N 0.716 121.225 120.500 0.014 0.000 3.209 187 R HA -0.154 4.186 4.340 -0.001 0.000 0.252 187 R C 0.719 177.019 176.300 -0.001 0.000 0.958 187 R CA 0.019 56.124 56.100 0.009 0.000 0.651 187 R CB -2.214 28.093 30.300 0.012 0.000 1.142 187 R HN 0.135 nan 8.270 nan 0.000 0.441 188 L N -0.949 120.266 121.223 -0.014 0.000 2.249 188 L HA 0.024 4.363 4.340 -0.001 0.000 0.207 188 L C 2.648 179.519 176.870 0.003 0.000 1.090 188 L CA 1.057 55.880 54.840 -0.028 0.000 0.802 188 L CB -0.303 41.706 42.059 -0.083 0.000 0.947 188 L HN 0.589 nan 8.230 nan 0.000 0.453 189 A N 1.544 124.369 122.820 0.010 0.000 1.859 189 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 189 A C -0.075 177.495 177.584 -0.024 0.000 1.209 189 A CA 2.222 54.264 52.037 0.008 0.000 0.639 189 A CB -2.092 16.913 19.000 0.008 0.000 0.835 189 A HN 0.268 nan 8.150 nan 0.000 0.450 190 P HA -0.124 nan 4.420 nan 0.000 0.217 190 P C 1.531 178.814 177.300 -0.029 0.000 1.148 190 P CA 1.675 64.734 63.100 -0.068 0.000 0.828 190 P CB -0.318 31.346 31.700 -0.060 0.000 0.783 191 V N -0.620 119.311 119.914 0.028 0.000 2.453 191 V HA -0.160 3.959 4.120 -0.001 0.000 0.247 191 V C 2.658 178.872 176.094 0.201 0.000 1.048 191 V CA 1.260 63.628 62.300 0.113 0.000 1.049 191 V CB -1.154 30.745 31.823 0.127 0.000 0.672 191 V HN 0.031 nan 8.190 nan 0.000 0.457 192 L N -0.562 120.757 121.223 0.160 0.000 2.056 192 L HA -0.150 4.190 4.340 -0.001 0.000 0.207 192 L C 2.385 179.267 176.870 0.020 0.000 1.078 192 L CA 1.691 56.633 54.840 0.170 0.000 0.749 192 L CB -0.443 41.681 42.059 0.108 0.000 0.901 192 L HN 0.251 nan 8.230 nan 0.000 0.433 193 I N -0.591 119.955 120.570 -0.039 0.000 2.179 193 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 193 I C 2.732 178.777 176.117 -0.120 0.000 1.088 193 I CA 1.148 62.385 61.300 -0.105 0.000 1.357 193 I CB -0.328 37.559 38.000 -0.188 0.000 1.051 193 I HN 0.208 nan 8.210 nan 0.000 0.409 194 K N 0.641 120.981 120.400 -0.099 0.000 2.057 194 K HA -0.252 4.067 4.320 -0.001 0.000 0.207 194 K C 2.044 178.568 176.600 -0.126 0.000 1.049 194 K CA 1.733 57.961 56.287 -0.099 0.000 0.931 194 K CB -0.064 32.406 32.500 -0.050 0.000 0.714 194 K HN 0.185 nan 8.250 nan 0.000 0.440 195 E N 0.955 121.066 120.200 -0.149 0.000 2.107 195 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 195 E C 1.814 178.219 176.600 -0.324 0.000 0.982 195 E CA 0.718 56.921 56.400 -0.328 0.000 0.809 195 E CB -0.241 29.039 29.700 -0.700 0.000 0.756 195 E HN 0.190 nan 8.360 nan 0.000 0.459 196 I N 0.255 120.673 120.570 -0.255 0.000 2.315 196 I HA -0.159 4.010 4.170 -0.001 0.000 0.248 196 I C 1.904 177.841 176.117 -0.300 0.000 1.117 196 I CA 1.486 62.624 61.300 -0.269 0.000 1.404 196 I CB -0.542 37.327 38.000 -0.219 0.000 1.071 196 I HN 0.077 nan 8.210 nan 0.000 0.419 197 T N 0.779 115.197 114.554 -0.227 0.000 2.833 197 T HA -0.181 4.169 4.350 -0.001 0.000 0.269 197 T C 2.039 176.601 174.700 -0.230 0.000 1.054 197 T CA 1.439 63.412 62.100 -0.211 0.000 1.135 197 T CB -0.276 68.510 68.868 -0.137 0.000 0.869 197 T HN 0.378 nan 8.240 nan 0.000 0.466 198 R N 0.876 121.254 120.500 -0.203 0.000 2.073 198 R HA 0.027 4.366 4.340 -0.001 0.000 0.229 198 R C 2.479 178.673 176.300 -0.177 0.000 1.120 198 R CA 1.003 56.998 56.100 -0.174 0.000 0.967 198 R CB -0.035 30.172 30.300 -0.154 0.000 0.862 198 R HN 0.294 nan 8.270 nan 0.000 0.436 199 R N 0.310 120.704 120.500 -0.177 0.000 2.081 199 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 199 R C 2.368 178.676 176.300 0.013 0.000 1.131 199 R CA 1.723 57.792 56.100 -0.052 0.000 0.960 199 R CB -0.417 29.893 30.300 0.017 0.000 0.856 199 R HN 0.294 nan 8.270 nan 0.000 0.436 200 V N -1.250 118.502 119.914 -0.269 0.000 2.591 200 V HA -0.105 4.015 4.120 -0.001 0.000 0.249 200 V C 1.370 177.269 176.094 -0.325 0.000 1.053 200 V CA 1.626 63.746 62.300 -0.300 0.000 1.068 200 V CB -0.592 30.792 31.823 -0.732 0.000 0.689 200 V HN 0.255 nan 8.190 nan 0.000 0.462 201 N N 0.492 118.911 118.700 -0.468 0.000 2.289 201 N HA -0.174 4.565 4.740 -0.001 0.000 0.184 201 N C 1.734 176.909 175.510 -0.560 0.000 1.016 201 N CA 1.175 53.703 53.050 -0.870 0.000 0.872 201 N CB -0.157 37.883 38.487 -0.745 0.000 0.973 201 N HN 0.371 nan 8.380 nan 0.000 0.433 202 K N 0.893 121.152 120.400 -0.235 0.000 2.211 202 K HA 0.008 4.328 4.320 -0.001 0.000 0.203 202 K C 1.104 177.681 176.600 -0.038 0.000 1.050 202 K CA 0.889 57.125 56.287 -0.084 0.000 0.945 202 K CB 0.231 32.712 32.500 -0.031 0.000 0.732 202 K HN 0.038 nan 8.250 nan 0.000 0.451 203 Q N 0.298 120.086 119.800 -0.019 0.000 2.247 203 Q HA 0.090 4.429 4.340 -0.001 0.000 0.205 203 Q C -0.317 175.682 176.000 -0.002 0.000 0.896 203 Q CA 0.015 55.842 55.803 0.041 0.000 0.950 203 Q CB 0.072 28.934 28.738 0.206 0.000 1.054 203 Q HN 0.246 nan 8.270 nan 0.000 0.482 204 N N 0.267 118.911 118.700 -0.094 0.000 2.747 204 N HA -0.163 4.576 4.740 -0.001 0.000 0.249 204 N C -1.122 174.297 175.510 -0.151 0.000 1.107 204 N CA 0.325 53.372 53.050 -0.005 0.000 0.707 204 N CB -0.651 37.956 38.487 0.200 0.000 1.054 204 N HN 0.173 nan 8.380 nan 0.000 0.555 205 I N -0.281 120.013 120.570 -0.461 0.000 2.377 205 I HA 0.204 4.374 4.170 -0.001 0.000 0.293 205 I C 0.630 176.369 176.117 -0.630 0.000 0.987 205 I CA -0.357 60.771 61.300 -0.287 0.000 1.185 205 I CB 0.861 38.781 38.000 -0.132 0.000 1.341 205 I HN 0.167 nan 8.210 nan 0.000 0.455 206 W N 3.818 125.153 121.300 0.058 0.000 2.862 206 W HA 0.339 4.999 4.660 -0.000 0.000 0.376 206 W C 0.302 176.880 176.519 0.098 0.000 1.028 206 W CA -0.153 57.231 57.345 0.066 0.000 1.757 206 W CB 0.533 30.035 29.460 0.070 0.000 1.128 206 W HN 0.368 nan 8.180 nan 0.000 0.566 207 Q N 0.657 120.586 119.800 0.214 0.000 2.397 207 Q HA 0.799 5.139 4.340 -0.001 0.000 0.275 207 Q C -0.761 175.330 176.000 0.152 0.000 1.090 207 Q CA -0.559 55.373 55.803 0.216 0.000 0.809 207 Q CB 2.546 31.410 28.738 0.211 0.000 1.362 207 Q HN -0.012 nan 8.270 nan 0.000 0.431 208 A N 1.293 124.217 122.820 0.174 0.000 2.549 208 A HA 0.779 5.098 4.320 -0.001 0.000 0.297 208 A C -1.997 175.614 177.584 0.045 0.000 1.061 208 A CA -0.550 51.565 52.037 0.130 0.000 0.690 208 A CB 1.193 20.273 19.000 0.134 0.000 1.287 208 A HN 0.587 nan 8.150 nan 0.000 0.402 209 L N 1.437 122.719 121.223 0.099 0.000 2.317 209 L HA 0.805 5.144 4.340 -0.001 0.000 0.281 209 L C -1.278 175.597 176.870 0.007 0.000 1.024 209 L CA -0.364 54.477 54.840 0.003 0.000 0.810 209 L CB 1.385 43.532 42.059 0.147 0.000 1.240 209 L HN 0.726 nan 8.230 nan 0.000 0.427 210 Y N 3.259 123.402 120.300 -0.262 0.000 2.457 210 Y HA 0.689 5.238 4.550 -0.001 0.000 0.343 210 Y C -0.752 175.139 175.900 -0.014 0.000 0.994 210 Y CA -0.387 57.620 58.100 -0.156 0.000 1.031 210 Y CB 1.896 40.175 38.460 -0.302 0.000 1.246 210 Y HN 0.792 nan 8.280 nan 0.000 0.449 211 T N 1.844 115.959 114.554 -0.732 0.000 2.906 211 T HA 0.994 5.343 4.350 -0.001 0.000 0.295 211 T C -0.300 173.995 174.700 -0.675 0.000 1.075 211 T CA -0.343 61.401 62.100 -0.593 0.000 1.005 211 T CB 1.842 70.397 68.868 -0.522 0.000 1.136 211 T HN 1.499 nan 8.240 nan 0.000 0.498 212 G N -0.656 107.946 108.800 -0.330 0.000 2.320 212 G HA2 0.472 4.432 3.960 -0.001 0.000 0.297 212 G HA3 0.472 4.432 3.960 -0.001 0.000 0.297 212 G C 0.392 175.318 174.900 0.044 0.000 1.344 212 G CA -0.085 44.935 45.100 -0.134 0.000 0.851 212 G HN 1.150 nan 8.290 nan 0.000 0.567 213 G N -0.295 108.568 108.800 0.105 0.000 2.572 213 G HA2 0.302 4.262 3.960 -0.001 0.000 0.216 213 G HA3 0.302 4.262 3.960 -0.001 0.000 0.216 213 G C 1.013 176.015 174.900 0.171 0.000 1.133 213 G CA 1.381 46.575 45.100 0.158 0.000 0.791 213 G HN 1.434 nan 8.290 nan 0.000 0.538 214 S N 0.161 115.970 115.700 0.183 0.000 2.558 214 S HA 0.275 4.744 4.470 -0.001 0.000 0.288 214 S C -0.046 174.701 174.600 0.243 0.000 1.318 214 S CA -0.106 58.207 58.200 0.188 0.000 1.056 214 S CB 1.428 64.748 63.200 0.199 0.000 0.853 214 S HN 0.153 nan 8.310 nan 0.000 0.505 215 I N 2.751 123.428 120.570 0.180 0.000 2.336 215 I HA 0.404 4.574 4.170 -0.001 0.000 0.292 215 I C -0.345 175.860 176.117 0.146 0.000 0.991 215 I CA -0.409 61.014 61.300 0.205 0.000 1.227 215 I CB 0.718 38.796 38.000 0.130 0.000 1.366 215 I HN 0.449 nan 8.210 nan 0.000 0.466 216 L N 6.982 128.325 121.223 0.200 0.000 2.327 216 L HA 0.639 4.978 4.340 -0.001 0.000 0.258 216 L C -2.486 174.508 176.870 0.208 0.000 1.024 216 L CA -2.079 52.808 54.840 0.079 0.000 0.825 216 L CB 1.506 43.430 42.059 -0.226 0.000 1.386 216 L HN 0.309 nan 8.230 nan 0.000 0.417 217 P HA 0.132 nan 4.420 nan 0.000 0.272 217 P C -0.259 177.178 177.300 0.228 0.000 1.223 217 P CA -0.018 63.173 63.100 0.152 0.000 0.784 217 P CB 0.440 32.197 31.700 0.094 0.000 0.923 218 T N -0.720 113.946 114.554 0.187 0.000 3.704 218 T HA -0.105 4.245 4.350 -0.001 0.000 0.388 218 T C -1.949 172.884 174.700 0.220 0.000 0.763 218 T CA -0.546 61.661 62.100 0.178 0.000 2.005 218 T CB -2.320 66.636 68.868 0.147 0.000 1.752 218 T HN 0.413 nan 8.240 nan 0.000 0.747 219 P HA 0.380 nan 4.420 nan 0.000 0.274 219 P C 1.600 178.859 177.300 -0.068 0.000 1.246 219 P CA -0.909 62.125 63.100 -0.110 0.000 0.795 219 P CB 0.851 32.350 31.700 -0.336 0.000 1.006 220 L N -0.781 120.372 121.223 -0.116 0.000 2.042 220 L HA -0.088 4.251 4.340 -0.001 0.000 0.210 220 L C 1.599 178.417 176.870 -0.087 0.000 1.076 220 L CA 1.942 56.729 54.840 -0.088 0.000 0.749 220 L CB -0.459 41.507 42.059 -0.155 0.000 0.893 220 L HN 0.623 nan 8.230 nan 0.000 0.432 221 T N -2.952 111.545 114.554 -0.095 0.000 2.660 221 T HA 0.227 4.576 4.350 -0.001 0.000 0.299 221 T C -1.504 173.212 174.700 0.027 0.000 1.763 221 T CA -0.524 61.543 62.100 -0.055 0.000 0.959 221 T CB 1.423 70.228 68.868 -0.104 0.000 1.935 221 T HN -0.076 nan 8.240 nan 0.000 0.470 222 T N 0.987 115.578 114.554 0.063 0.000 2.916 222 T HA 0.673 5.023 4.350 -0.001 0.000 0.298 222 T C -0.819 173.991 174.700 0.184 0.000 1.031 222 T CA -0.450 61.741 62.100 0.152 0.000 0.993 222 T CB 0.963 69.893 68.868 0.103 0.000 1.045 222 T HN 0.843 nan 8.240 nan 0.000 0.454 223 C N 1.756 121.201 119.300 0.242 0.000 2.630 223 C HA 0.832 5.291 4.460 -0.001 0.000 0.346 223 C C 0.234 175.272 174.990 0.080 0.000 1.245 223 C CA -0.942 58.154 59.018 0.131 0.000 1.804 223 C CB 1.739 29.541 27.740 0.103 0.000 2.279 223 C HN 0.973 nan 8.230 nan 0.000 0.498 224 R N -0.032 120.418 120.500 -0.083 0.000 2.670 224 R HA 0.540 4.879 4.340 -0.001 0.000 0.289 224 R C -1.651 174.465 176.300 -0.307 0.000 0.965 224 R CA -0.355 55.561 56.100 -0.307 0.000 0.899 224 R CB 0.789 30.888 30.300 -0.334 0.000 1.173 224 R HN 0.716 nan 8.270 nan 0.000 0.456 225 Y N 1.745 121.889 120.300 -0.260 0.000 2.397 225 Y HA 0.148 4.697 4.550 -0.001 0.000 0.335 225 Y C 0.303 176.023 175.900 -0.300 0.000 1.213 225 Y CA 0.610 58.588 58.100 -0.203 0.000 1.391 225 Y CB 0.992 39.389 38.460 -0.105 0.000 1.293 225 Y HN 0.332 nan 8.280 nan 0.000 0.557 226 Q N 2.711 122.389 119.800 -0.203 0.000 2.397 226 Q HA 0.411 4.750 4.340 -0.001 0.000 0.275 226 Q C -1.301 174.546 176.000 -0.256 0.000 1.090 226 Q CA -0.810 54.907 55.803 -0.142 0.000 0.809 226 Q CB 2.728 31.489 28.738 0.039 0.000 1.362 226 Q HN 0.733 nan 8.270 nan 0.000 0.431 227 H N 0.821 120.124 119.070 0.388 0.000 2.679 227 H HA 0.507 5.063 4.556 -0.001 0.000 0.360 227 H C -0.715 174.621 175.328 0.014 0.000 1.105 227 H CA -0.681 55.519 56.048 0.254 0.000 1.196 227 H CB 2.588 32.513 29.762 0.272 0.000 1.636 227 H HN 0.358 nan 8.280 nan 0.000 0.531 228 R N 2.922 123.309 120.500 -0.187 0.000 2.415 228 R HA 0.328 4.668 4.340 -0.001 0.000 0.292 228 R C -3.130 172.932 176.300 -0.397 0.000 1.295 228 R CA -1.857 53.908 56.100 -0.558 0.000 1.137 228 R CB 0.540 29.933 30.300 -1.511 0.000 1.135 228 R HN 0.262 nan 8.270 nan 0.000 0.560 229 P HA -0.054 nan 4.420 nan 0.000 0.262 229 P C 0.081 177.125 177.300 -0.427 0.000 1.182 229 P CA 0.071 62.865 63.100 -0.509 0.000 0.761 229 P CB 0.558 31.793 31.700 -0.775 0.000 0.795 230 I N 1.469 121.869 120.570 -0.283 0.000 3.194 230 I HA 0.075 4.244 4.170 -0.001 0.000 0.271 230 I C 0.845 176.892 176.117 -0.116 0.000 1.150 230 I CA 1.241 62.434 61.300 -0.178 0.000 1.440 230 I CB -0.623 37.286 38.000 -0.152 0.000 1.276 230 I HN 0.327 nan 8.210 nan 0.000 0.457 231 N N 0.500 119.114 118.700 -0.144 0.000 2.976 231 N HA 0.010 4.749 4.740 -0.001 0.000 0.255 231 N C 0.509 175.970 175.510 -0.081 0.000 1.312 231 N CA -0.512 52.487 53.050 -0.085 0.000 0.897 231 N CB 0.202 38.615 38.487 -0.123 0.000 1.184 231 N HN 0.156 nan 8.380 nan 0.000 0.497 232 W N 2.811 124.020 121.300 -0.151 0.000 2.318 232 W HA -0.192 4.467 4.660 -0.001 0.000 0.313 232 W C 2.145 178.645 176.519 -0.031 0.000 1.221 232 W CA 1.817 59.091 57.345 -0.117 0.000 1.266 232 W CB -0.239 29.202 29.460 -0.032 0.000 1.150 232 W HN 0.421 nan 8.180 nan 0.000 0.496 233 S N -0.010 115.816 115.700 0.210 0.000 2.365 233 S HA -0.312 4.157 4.470 -0.001 0.000 0.225 233 S C 1.996 176.559 174.600 -0.062 0.000 1.039 233 S CA 2.014 60.294 58.200 0.134 0.000 1.033 233 S CB -0.579 62.730 63.200 0.182 0.000 0.887 233 S HN 0.375 nan 8.310 nan 0.000 0.447 234 K N 0.285 120.600 120.400 -0.141 0.000 2.097 234 K HA 0.052 4.371 4.320 -0.001 0.000 0.205 234 K C 2.017 178.415 176.600 -0.337 0.000 1.050 234 K CA 1.102 57.208 56.287 -0.301 0.000 0.938 234 K CB -0.221 32.007 32.500 -0.453 0.000 0.718 234 K HN 0.366 nan 8.250 nan 0.000 0.442 235 L N 0.074 121.070 121.223 -0.378 0.000 2.275 235 L HA -0.172 4.168 4.340 -0.001 0.000 0.215 235 L C 2.625 179.281 176.870 -0.357 0.000 1.119 235 L CA 1.068 55.678 54.840 -0.383 0.000 0.790 235 L CB -0.478 41.302 42.059 -0.466 0.000 0.919 235 L HN 0.419 nan 8.230 nan 0.000 0.443 236 H N -0.108 118.578 119.070 -0.641 0.000 2.355 236 H HA -0.123 4.432 4.556 -0.001 0.000 0.303 236 H C 1.541 176.702 175.328 -0.278 0.000 1.061 236 H CA 1.096 56.765 56.048 -0.631 0.000 1.368 236 H CB 0.445 29.639 29.762 -0.947 0.000 1.412 236 H HN 0.269 nan 8.280 nan 0.000 0.523 237 D N 0.799 121.068 120.400 -0.219 0.000 2.116 237 D HA -0.155 4.484 4.640 -0.001 0.000 0.193 237 D C 2.100 178.340 176.300 -0.100 0.000 0.998 237 D CA 1.763 55.686 54.000 -0.128 0.000 0.836 237 D CB -0.339 40.522 40.800 0.102 0.000 0.951 237 D HN 0.424 nan 8.370 nan 0.000 0.449 238 V N -2.840 117.040 119.914 -0.056 0.000 3.573 238 V HA 0.393 4.513 4.120 -0.001 0.000 0.270 238 V C 1.419 177.504 176.094 -0.015 0.000 1.221 238 V CA 0.756 63.066 62.300 0.016 0.000 1.163 238 V CB -0.269 31.629 31.823 0.125 0.000 0.847 238 V HN 0.275 nan 8.190 nan 0.000 0.468 239 G N -0.221 108.510 108.800 -0.114 0.000 2.148 239 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.254 239 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.254 239 G C 0.320 175.139 174.900 -0.135 0.000 0.981 239 G CA 0.613 45.629 45.100 -0.139 0.000 0.670 239 G HN 0.677 nan 8.290 nan 0.000 0.528 240 F N 1.672 121.491 119.950 -0.217 0.000 2.149 240 F HA 0.402 4.928 4.527 -0.001 0.000 0.294 240 F C 1.429 176.956 175.800 -0.455 0.000 1.095 240 F CA 1.593 59.458 58.000 -0.224 0.000 1.276 240 F CB 0.321 39.199 39.000 -0.204 0.000 1.023 240 F HN 0.130 nan 8.300 nan 0.000 0.480 241 S N 0.422 115.974 115.700 -0.247 0.000 2.509 241 S HA 0.372 4.841 4.470 -0.001 0.000 0.297 241 S C -1.117 173.245 174.600 -0.397 0.000 1.118 241 S CA -0.584 57.411 58.200 -0.341 0.000 1.074 241 S CB 0.950 63.925 63.200 -0.375 0.000 1.038 241 S HN 0.165 nan 8.310 nan 0.000 0.498 242 H N 1.204 120.370 119.070 0.161 0.000 2.529 242 H HA 0.379 4.934 4.556 -0.001 0.000 0.348 242 H C -0.569 174.986 175.328 0.378 0.000 1.152 242 H CA -0.824 55.370 56.048 0.244 0.000 1.202 242 H CB 1.353 31.198 29.762 0.138 0.000 1.562 242 H HN 0.343 nan 8.280 nan 0.000 0.515 243 L N 4.675 126.179 121.223 0.467 0.000 2.315 243 L HA 0.254 4.593 4.340 -0.001 0.000 0.283 243 L C -2.189 174.815 176.870 0.223 0.000 1.089 243 L CA -1.283 53.769 54.840 0.353 0.000 0.833 243 L CB 0.116 42.313 42.059 0.230 0.000 1.170 243 L HN 0.400 nan 8.230 nan 0.000 0.442 244 P HA 0.140 nan 4.420 nan 0.000 0.267 244 P C -2.059 175.274 177.300 0.055 0.000 1.200 244 P CA -0.865 62.293 63.100 0.096 0.000 0.772 244 P CB -0.024 31.709 31.700 0.055 0.000 0.855 245 P HA -0.262 nan 4.420 nan 0.000 0.211 245 P C 0.180 177.490 177.300 0.016 0.000 1.038 245 P CA 1.778 64.896 63.100 0.029 0.000 0.988 245 P CB -0.295 31.417 31.700 0.020 0.000 0.758 246 N N 0.086 118.786 118.700 0.001 0.000 2.994 246 N HA 0.089 4.829 4.740 -0.001 0.000 0.306 246 N C 0.216 175.708 175.510 -0.030 0.000 1.348 246 N CA 0.192 53.235 53.050 -0.011 0.000 1.109 246 N CB 0.278 38.756 38.487 -0.014 0.000 1.415 246 N HN 0.341 nan 8.380 nan 0.000 0.529 247 Q N 0.167 119.947 119.800 -0.033 0.000 2.484 247 Q HA 0.450 4.789 4.340 -0.001 0.000 0.285 247 Q C 0.168 176.125 176.000 -0.071 0.000 1.097 247 Q CA -0.490 55.267 55.803 -0.076 0.000 0.802 247 Q CB 2.296 30.967 28.738 -0.111 0.000 1.444 247 Q HN 0.335 nan 8.270 nan 0.000 0.429 248 T N -3.185 111.300 114.554 -0.115 0.000 2.930 248 T HA 0.447 4.796 4.350 -0.001 0.000 0.290 248 T C 0.723 175.322 174.700 -0.168 0.000 1.052 248 T CA -0.754 61.294 62.100 -0.087 0.000 1.017 248 T CB 1.448 70.281 68.868 -0.058 0.000 1.137 248 T HN 0.435 nan 8.240 nan 0.000 0.511 249 K N 0.643 121.002 120.400 -0.068 0.000 2.152 249 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 249 K C 2.339 178.867 176.600 -0.120 0.000 1.048 249 K CA 1.261 57.528 56.287 -0.033 0.000 0.933 249 K CB -0.397 32.227 32.500 0.207 0.000 0.721 249 K HN 0.518 nan 8.250 nan 0.000 0.447 250 S N 0.780 116.432 115.700 -0.079 0.000 2.383 250 S HA -0.103 4.366 4.470 -0.001 0.000 0.227 250 S C 2.081 176.594 174.600 -0.145 0.000 1.026 250 S CA 1.538 59.692 58.200 -0.077 0.000 0.981 250 S CB -0.053 63.120 63.200 -0.044 0.000 0.818 250 S HN 0.429 nan 8.310 nan 0.000 0.472 251 S N 1.790 117.375 115.700 -0.192 0.000 2.345 251 S HA -0.086 4.384 4.470 -0.001 0.000 0.220 251 S C 1.926 176.329 174.600 -0.329 0.000 1.031 251 S CA 1.114 59.182 58.200 -0.220 0.000 0.996 251 S CB -0.547 62.532 63.200 -0.201 0.000 0.882 251 S HN 0.298 nan 8.310 nan 0.000 0.445 252 M N 1.795 121.085 119.600 -0.517 0.000 2.088 252 M HA -0.067 4.412 4.480 -0.001 0.000 0.256 252 M C 2.413 178.421 176.300 -0.486 0.000 1.071 252 M CA 1.219 56.041 55.300 -0.796 0.000 1.097 252 M CB -1.935 29.554 32.600 -1.852 0.000 1.315 252 M HN 0.254 nan 8.290 nan 0.000 0.406 253 V N 0.509 120.241 119.914 -0.304 0.000 2.332 253 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 253 V C 2.715 178.785 176.094 -0.039 0.000 1.055 253 V CA 1.985 64.276 62.300 -0.015 0.000 1.038 253 V CB -1.467 30.387 31.823 0.052 0.000 0.651 253 V HN 0.547 nan 8.190 nan 0.000 0.450 254 A N 0.301 123.052 122.820 -0.114 0.000 1.933 254 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 254 A C 2.527 180.014 177.584 -0.163 0.000 1.175 254 A CA 2.138 54.107 52.037 -0.112 0.000 0.628 254 A CB -0.748 18.182 19.000 -0.117 0.000 0.814 254 A HN 0.673 nan 8.150 nan 0.000 0.444 255 S N -2.022 113.510 115.700 -0.279 0.000 2.474 255 S HA -0.090 4.379 4.470 -0.001 0.000 0.235 255 S C 1.326 175.629 174.600 -0.494 0.000 0.997 255 S CA 1.138 59.091 58.200 -0.412 0.000 0.949 255 S CB -0.522 62.337 63.200 -0.567 0.000 0.766 255 S HN 0.553 nan 8.310 nan 0.000 0.517 256 Y N 1.811 122.038 120.300 -0.123 0.000 2.467 256 Y HA 0.357 4.906 4.550 -0.001 0.000 0.250 256 Y C 1.107 176.957 175.900 -0.084 0.000 1.155 256 Y CA -0.603 57.440 58.100 -0.095 0.000 1.249 256 Y CB -0.346 38.079 38.460 -0.059 0.000 1.146 256 Y HN 0.145 nan 8.280 nan 0.000 0.524 257 T N 2.469 117.042 114.554 0.031 0.000 2.906 257 T HA 0.268 4.617 4.350 -0.001 0.000 0.320 257 T C -0.123 174.565 174.700 -0.020 0.000 1.088 257 T CA 0.447 62.549 62.100 0.004 0.000 1.120 257 T CB 0.498 69.354 68.868 -0.021 0.000 1.000 257 T HN 0.040 nan 8.240 nan 0.000 0.550 258 L N 2.439 123.643 121.223 -0.032 0.000 2.376 258 L HA 0.481 4.820 4.340 -0.001 0.000 0.258 258 L C -2.246 174.591 176.870 -0.054 0.000 1.013 258 L CA -2.552 52.255 54.840 -0.055 0.000 0.822 258 L CB 2.163 44.176 42.059 -0.076 0.000 1.388 258 L HN 0.431 nan 8.230 nan 0.000 0.413 259 P HA 0.153 nan 4.420 nan 0.000 0.271 259 P C -0.518 176.749 177.300 -0.055 0.000 1.244 259 P CA -0.071 62.998 63.100 -0.052 0.000 0.793 259 P CB 0.524 32.192 31.700 -0.053 0.000 0.984 260 N N -0.879 117.793 118.700 -0.047 0.000 2.325 260 N HA 0.057 4.796 4.740 -0.001 0.000 0.182 260 N C -0.248 175.232 175.510 -0.051 0.000 1.088 260 N CA 0.118 53.138 53.050 -0.050 0.000 0.879 260 N CB 0.092 38.555 38.487 -0.041 0.000 0.983 260 N HN 0.328 nan 8.380 nan 0.000 0.471 261 N N 0.686 119.359 118.700 -0.044 0.000 2.240 261 N HA 0.347 5.086 4.740 -0.001 0.000 0.302 261 N C -2.844 172.642 175.510 -0.039 0.000 1.106 261 N CA -1.369 51.660 53.050 -0.036 0.000 0.778 261 N CB 1.755 40.229 38.487 -0.022 0.000 1.431 261 N HN -0.166 nan 8.380 nan 0.000 0.479 262 P HA 0.151 nan 4.420 nan 0.000 0.269 262 P C 0.548 177.837 177.300 -0.018 0.000 1.209 262 P CA -0.168 62.912 63.100 -0.033 0.000 0.776 262 P CB 1.210 32.900 31.700 -0.017 0.000 0.876 263 K N 1.172 121.558 120.400 -0.022 0.000 2.202 263 K HA 0.153 4.472 4.320 -0.001 0.000 0.201 263 K C 0.816 177.419 176.600 0.004 0.000 1.051 263 K CA 0.448 56.727 56.287 -0.014 0.000 0.977 263 K CB -0.233 32.251 32.500 -0.026 0.000 0.792 263 K HN 0.428 nan 8.250 nan 0.000 0.469 264 L N 3.200 124.433 121.223 0.016 0.000 2.455 264 L HA -0.017 4.323 4.340 -0.001 0.000 0.272 264 L C -0.045 176.849 176.870 0.041 0.000 1.174 264 L CA -0.164 54.697 54.840 0.035 0.000 0.869 264 L CB 0.073 42.167 42.059 0.059 0.000 1.130 264 L HN -0.082 nan 8.230 nan 0.000 0.474 265 K N 1.933 122.355 120.400 0.038 0.000 2.298 265 K HA 0.456 4.775 4.320 -0.001 0.000 0.280 265 K C 0.931 177.560 176.600 0.047 0.000 1.032 265 K CA 0.196 56.506 56.287 0.037 0.000 0.958 265 K CB 0.628 33.146 32.500 0.030 0.000 0.978 265 K HN 0.743 nan 8.250 nan 0.000 0.472 266 G N 1.080 109.909 108.800 0.048 0.000 2.159 266 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.256 266 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.256 266 G C -0.444 174.497 174.900 0.069 0.000 0.977 266 G CA 0.038 45.170 45.100 0.053 0.000 0.652 266 G HN 0.511 nan 8.290 nan 0.000 0.531 267 L N 1.400 122.670 121.223 0.079 0.000 2.319 267 L HA 0.801 5.140 4.340 -0.001 0.000 0.280 267 L C 0.624 177.575 176.870 0.134 0.000 1.099 267 L CA -0.108 54.796 54.840 0.107 0.000 0.828 267 L CB 0.408 42.531 42.059 0.107 0.000 1.150 267 L HN 0.558 nan 8.230 nan 0.000 0.442 268 R N 3.489 124.087 120.500 0.163 0.000 2.752 268 R HA 0.704 5.043 4.340 -0.001 0.000 0.271 268 R C -2.985 173.406 176.300 0.151 0.000 1.026 268 R CA -2.017 54.184 56.100 0.168 0.000 0.901 268 R CB 0.703 31.051 30.300 0.080 0.000 1.243 268 R HN 0.252 nan 8.270 nan 0.000 0.463 269 P HA 0.044 nan 4.420 nan 0.000 0.271 269 P C -0.497 176.686 177.300 -0.196 0.000 1.216 269 P CA -0.312 62.591 63.100 -0.328 0.000 0.776 269 P CB 0.622 32.145 31.700 -0.294 0.000 0.881 270 M N 2.964 122.422 119.600 -0.236 0.000 2.240 270 M HA 0.267 4.746 4.480 -0.001 0.000 0.333 270 M C 0.034 176.258 176.300 -0.128 0.000 1.110 270 M CA 0.699 55.921 55.300 -0.131 0.000 1.173 270 M CB 0.480 33.016 32.600 -0.107 0.000 1.458 270 M HN 0.502 nan 8.290 nan 0.000 0.458 271 T N 0.376 114.876 114.554 -0.088 0.000 2.864 271 T HA 0.555 4.904 4.350 -0.001 0.000 0.289 271 T C 0.841 175.502 174.700 -0.065 0.000 1.082 271 T CA -0.409 61.644 62.100 -0.077 0.000 1.009 271 T CB 1.167 70.001 68.868 -0.056 0.000 1.234 271 T HN 0.731 nan 8.240 nan 0.000 0.526 272 G N 0.545 109.311 108.800 -0.056 0.000 2.450 272 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.220 272 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.220 272 G C 1.370 176.251 174.900 -0.031 0.000 1.130 272 G CA 0.426 45.500 45.100 -0.042 0.000 0.760 272 G HN 0.662 nan 8.290 nan 0.000 0.557 273 K N 1.223 121.604 120.400 -0.032 0.000 2.063 273 K HA -0.076 4.243 4.320 -0.001 0.000 0.208 273 K C 1.828 178.412 176.600 -0.028 0.000 1.048 273 K CA 1.226 57.497 56.287 -0.026 0.000 0.928 273 K CB -0.463 32.023 32.500 -0.023 0.000 0.713 273 K HN 0.302 nan 8.250 nan 0.000 0.442 274 D N 0.993 121.373 120.400 -0.034 0.000 2.371 274 D HA -0.060 4.580 4.640 -0.001 0.000 0.221 274 D C 1.873 178.148 176.300 -0.042 0.000 0.986 274 D CA 0.208 54.184 54.000 -0.040 0.000 0.899 274 D CB -0.078 40.695 40.800 -0.045 0.000 0.902 274 D HN -0.118 nan 8.370 nan 0.000 0.530 275 V N 1.966 121.870 119.914 -0.017 0.000 2.231 275 V HA -0.349 3.771 4.120 -0.001 0.000 0.250 275 V C 2.800 178.863 176.094 -0.053 0.000 1.058 275 V CA 2.424 64.745 62.300 0.035 0.000 1.022 275 V CB -0.910 30.949 31.823 0.061 0.000 0.640 275 V HN 0.328 nan 8.190 nan 0.000 0.445 276 S N -0.685 114.969 115.700 -0.078 0.000 2.370 276 S HA -0.244 4.225 4.470 -0.001 0.000 0.226 276 S C 1.886 176.389 174.600 -0.162 0.000 1.033 276 S CA 2.030 60.151 58.200 -0.131 0.000 1.011 276 S CB -0.943 62.208 63.200 -0.080 0.000 0.852 276 S HN 0.628 nan 8.310 nan 0.000 0.457 277 T N 2.271 116.757 114.554 -0.114 0.000 2.737 277 T HA 0.020 4.369 4.350 -0.001 0.000 0.265 277 T C 1.965 176.575 174.700 -0.149 0.000 1.038 277 T CA 1.345 63.383 62.100 -0.102 0.000 1.144 277 T CB -0.579 68.254 68.868 -0.058 0.000 0.866 277 T HN 0.290 nan 8.240 nan 0.000 0.434 278 V N 1.587 121.391 119.914 -0.182 0.000 2.343 278 V HA -0.098 4.021 4.120 -0.001 0.000 0.247 278 V C 2.422 178.251 176.094 -0.442 0.000 1.051 278 V CA 1.171 63.299 62.300 -0.287 0.000 1.036 278 V CB -0.724 30.895 31.823 -0.340 0.000 0.654 278 V HN 0.292 nan 8.190 nan 0.000 0.451 279 L N 0.281 121.125 121.223 -0.631 0.000 2.042 279 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 279 L C 2.530 178.936 176.870 -0.773 0.000 1.076 279 L CA 2.206 56.392 54.840 -1.090 0.000 0.749 279 L CB -0.768 40.616 42.059 -1.124 0.000 0.893 279 L HN 0.291 nan 8.230 nan 0.000 0.432 280 S N -0.722 114.712 115.700 -0.444 0.000 2.382 280 S HA -0.162 4.307 4.470 -0.001 0.000 0.228 280 S C 1.796 176.356 174.600 -0.067 0.000 1.027 280 S CA 1.428 59.502 58.200 -0.211 0.000 0.991 280 S CB -0.508 62.629 63.200 -0.106 0.000 0.823 280 S HN 0.453 nan 8.310 nan 0.000 0.469 281 L N 1.560 122.738 121.223 -0.074 0.000 2.017 281 L HA 0.017 4.356 4.340 -0.001 0.000 0.208 281 L C 2.076 179.017 176.870 0.118 0.000 1.073 281 L CA 1.436 56.306 54.840 0.050 0.000 0.745 281 L CB -0.703 41.385 42.059 0.047 0.000 0.894 281 L HN 0.279 nan 8.230 nan 0.000 0.432 282 L N -1.503 119.745 121.223 0.041 0.000 2.046 282 L HA -0.232 4.108 4.340 -0.001 0.000 0.208 282 L C 2.343 179.371 176.870 0.263 0.000 1.077 282 L CA 1.803 56.754 54.840 0.183 0.000 0.747 282 L CB -0.939 41.167 42.059 0.077 0.000 0.896 282 L HN 0.282 nan 8.230 nan 0.000 0.432 283 Y N 0.468 120.755 120.300 -0.020 0.000 2.128 283 Y HA -0.253 4.297 4.550 -0.001 0.000 0.284 283 Y C 2.656 178.540 175.900 -0.028 0.000 1.154 283 Y CA 1.464 59.546 58.100 -0.029 0.000 1.149 283 Y CB -0.837 37.591 38.460 -0.053 0.000 0.976 283 Y HN 0.275 nan 8.280 nan 0.000 0.505 284 K N -1.141 119.366 120.400 0.178 0.000 2.002 284 K HA -0.242 4.077 4.320 -0.001 0.000 0.209 284 K C 2.088 178.644 176.600 -0.074 0.000 1.048 284 K CA 1.710 58.060 56.287 0.105 0.000 0.930 284 K CB -0.630 31.994 32.500 0.206 0.000 0.714 284 K HN 0.230 nan 8.250 nan 0.000 0.438 285 Y N 2.344 122.528 120.300 -0.194 0.000 2.097 285 Y HA -0.284 4.265 4.550 -0.001 0.000 0.282 285 Y C 2.212 177.780 175.900 -0.554 0.000 1.152 285 Y CA 2.082 59.876 58.100 -0.510 0.000 1.136 285 Y CB -0.323 38.040 38.460 -0.162 0.000 0.975 285 Y HN 0.171 nan 8.280 nan 0.000 0.498 286 Q N -0.200 119.425 119.800 -0.291 0.000 2.541 286 Q HA -0.125 4.215 4.340 -0.001 0.000 0.215 286 Q C 1.191 176.909 176.000 -0.469 0.000 0.977 286 Q CA 0.954 56.529 55.803 -0.381 0.000 0.934 286 Q CB -0.263 28.585 28.738 0.183 0.000 0.988 286 Q HN 0.488 nan 8.270 nan 0.000 0.521 287 E N 1.958 121.882 120.200 -0.461 0.000 2.265 287 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 287 E C 1.927 178.281 176.600 -0.411 0.000 0.996 287 E CA 1.238 57.434 56.400 -0.341 0.000 0.832 287 E CB -0.107 29.435 29.700 -0.263 0.000 0.756 287 E HN 0.662 nan 8.360 nan 0.000 0.491 288 R N 0.055 120.125 120.500 -0.718 0.000 2.235 288 R HA -0.017 4.323 4.340 -0.001 0.000 0.213 288 R C 0.452 176.458 176.300 -0.490 0.000 1.059 288 R CA 0.312 56.011 56.100 -0.669 0.000 0.997 288 R CB -0.245 29.505 30.300 -0.916 0.000 0.884 288 R HN -0.088 nan 8.270 nan 0.000 0.462 289 F N 1.517 121.360 119.950 -0.178 0.000 2.380 289 F HA 0.244 4.770 4.527 -0.001 0.000 0.319 289 F C 1.235 176.981 175.800 -0.090 0.000 1.113 289 F CA -1.325 56.606 58.000 -0.115 0.000 1.056 289 F CB 0.534 39.474 39.000 -0.099 0.000 1.289 289 F HN -0.252 nan 8.300 nan 0.000 0.515 290 D N 0.033 120.511 120.400 0.130 0.000 2.162 290 D HA 0.074 4.713 4.640 -0.001 0.000 0.205 290 D C 0.228 176.537 176.300 0.015 0.000 0.964 290 D CA 1.259 55.288 54.000 0.047 0.000 0.847 290 D CB 0.366 41.183 40.800 0.029 0.000 0.988 290 D HN 0.312 nan 8.370 nan 0.000 0.480 291 I N 1.150 121.715 120.570 -0.008 0.000 2.465 291 I HA 0.326 4.495 4.170 -0.001 0.000 0.291 291 I C -0.861 175.268 176.117 0.019 0.000 1.014 291 I CA -0.710 60.559 61.300 -0.052 0.000 1.093 291 I CB 1.423 39.311 38.000 -0.185 0.000 1.267 291 I HN -0.207 nan 8.210 nan 0.000 0.431 292 V N 3.245 123.194 119.914 0.059 0.000 3.156 292 V HA 0.602 4.721 4.120 -0.001 0.000 0.311 292 V C -1.058 175.112 176.094 0.126 0.000 1.208 292 V CA -0.733 61.638 62.300 0.118 0.000 1.063 292 V CB 1.682 33.572 31.823 0.110 0.000 1.098 292 V HN 0.855 nan 8.190 nan 0.000 0.452 293 Q N 0.279 120.106 119.800 0.044 0.000 2.306 293 Q HA 0.690 5.030 4.340 -0.001 0.000 0.265 293 Q C -1.973 173.816 176.000 -0.352 0.000 1.022 293 Q CA -0.819 54.869 55.803 -0.192 0.000 0.853 293 Q CB 1.919 30.439 28.738 -0.363 0.000 1.327 293 Q HN 0.708 nan 8.270 nan 0.000 0.449 294 L N 3.163 124.124 121.223 -0.436 0.000 2.346 294 L HA 0.599 4.939 4.340 -0.001 0.000 0.274 294 L C -1.247 175.440 176.870 -0.305 0.000 1.007 294 L CA -0.139 54.583 54.840 -0.197 0.000 0.818 294 L CB 1.468 43.449 42.059 -0.131 0.000 1.284 294 L HN 0.584 nan 8.230 nan 0.000 0.424 295 F N -0.818 119.253 119.950 0.203 0.000 2.593 295 F HA 0.723 5.249 4.527 -0.001 0.000 0.320 295 F C 0.639 176.516 175.800 0.129 0.000 1.060 295 F CA -0.962 57.141 58.000 0.173 0.000 0.940 295 F CB 1.659 40.809 39.000 0.249 0.000 1.268 295 F HN 0.470 nan 8.300 nan 0.000 0.475 296 T N -2.950 111.804 114.554 0.333 0.000 2.874 296 T HA 0.297 4.646 4.350 -0.001 0.000 0.281 296 T C 0.722 175.544 174.700 0.204 0.000 0.994 296 T CA -0.606 61.613 62.100 0.198 0.000 1.015 296 T CB 1.206 70.163 68.868 0.148 0.000 1.028 296 T HN 0.703 nan 8.240 nan 0.000 0.523 297 E N 0.274 120.542 120.200 0.113 0.000 2.153 297 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 297 E C 1.925 178.609 176.600 0.140 0.000 0.988 297 E CA 1.175 57.633 56.400 0.095 0.000 0.811 297 E CB -0.048 29.672 29.700 0.034 0.000 0.746 297 E HN 0.702 nan 8.360 nan 0.000 0.466 298 E N 0.886 121.159 120.200 0.122 0.000 2.077 298 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 298 E C 1.776 178.472 176.600 0.160 0.000 0.989 298 E CA 1.061 57.526 56.400 0.107 0.000 0.800 298 E CB 0.016 29.760 29.700 0.074 0.000 0.746 298 E HN 0.263 nan 8.360 nan 0.000 0.452 299 E N -0.630 119.720 120.200 0.250 0.000 2.047 299 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 299 E C 1.704 178.594 176.600 0.484 0.000 0.987 299 E CA 0.669 57.296 56.400 0.378 0.000 0.799 299 E CB -0.174 29.855 29.700 0.549 0.000 0.752 299 E HN 0.165 nan 8.360 nan 0.000 0.449 300 F N 2.092 122.160 119.950 0.197 0.000 2.095 300 F HA -0.202 4.324 4.527 -0.001 0.000 0.298 300 F C 2.231 178.023 175.800 -0.013 0.000 1.104 300 F CA 1.620 59.543 58.000 -0.127 0.000 1.232 300 F CB -0.068 38.722 39.000 -0.350 0.000 0.987 300 F HN -0.188 nan 8.300 nan 0.000 0.475 301 K N -0.894 119.561 120.400 0.092 0.000 2.032 301 K HA -0.331 3.989 4.320 -0.001 0.000 0.209 301 K C 2.240 178.826 176.600 -0.023 0.000 1.048 301 K CA 2.057 58.338 56.287 -0.010 0.000 0.927 301 K CB -0.597 31.921 32.500 0.029 0.000 0.712 301 K HN 0.459 nan 8.250 nan 0.000 0.441 302 H N -1.024 118.010 119.070 -0.061 0.000 2.290 302 H HA -0.168 4.387 4.556 -0.001 0.000 0.298 302 H C 1.631 176.939 175.328 -0.033 0.000 1.087 302 H CA 2.642 58.610 56.048 -0.133 0.000 1.291 302 H CB -0.384 29.188 29.762 -0.317 0.000 1.369 302 H HN 0.362 nan 8.280 nan 0.000 0.492 303 W N -0.675 120.695 121.300 0.118 0.000 2.467 303 W HA -0.093 4.566 4.660 -0.002 0.000 0.275 303 W C 1.950 178.684 176.519 0.359 0.000 1.239 303 W CA 0.105 57.619 57.345 0.282 0.000 1.266 303 W CB 0.175 29.820 29.460 0.310 0.000 1.112 303 W HN 0.281 nan 8.180 nan 0.000 0.576 304 M N -1.166 118.510 119.600 0.125 0.000 2.466 304 M HA 0.132 4.611 4.480 -0.001 0.000 0.265 304 M C 1.584 177.862 176.300 -0.037 0.000 1.122 304 M CA 1.252 56.541 55.300 -0.019 0.000 1.157 304 M CB -0.879 31.442 32.600 -0.465 0.000 1.352 304 M HN 0.075 nan 8.290 nan 0.000 0.464 305 L N -1.204 119.969 121.223 -0.083 0.000 2.701 305 L HA 0.456 4.796 4.340 -0.001 0.000 0.238 305 L C 0.729 177.513 176.870 -0.144 0.000 1.106 305 L CA -0.014 54.750 54.840 -0.126 0.000 0.898 305 L CB 0.305 42.291 42.059 -0.120 0.000 1.188 305 L HN 0.392 nan 8.230 nan 0.000 0.508 306 G N -0.967 107.748 108.800 -0.141 0.000 2.497 306 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.686 306 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.686 306 G C 0.030 174.839 174.900 -0.152 0.000 1.288 306 G CA -0.144 44.862 45.100 -0.156 0.000 0.899 306 G HN 0.140 nan 8.290 nan 0.000 0.608 307 H N 0.128 119.099 119.070 -0.165 0.000 2.353 307 H HA -0.042 4.514 4.556 -0.001 0.000 0.300 307 H C 0.482 175.817 175.328 0.012 0.000 1.090 307 H CA 1.743 57.786 56.048 -0.009 0.000 1.327 307 H CB 0.362 30.141 29.762 0.028 0.000 1.383 307 H HN 0.422 nan 8.280 nan 0.000 0.508 308 D N 0.569 120.947 120.400 -0.036 0.000 2.359 308 D HA -0.027 4.612 4.640 -0.001 0.000 0.230 308 D C 1.073 177.331 176.300 -0.071 0.000 1.118 308 D CA -0.242 53.713 54.000 -0.076 0.000 0.844 308 D CB 0.896 41.693 40.800 -0.006 0.000 1.059 308 D HN 0.563 nan 8.370 nan 0.000 0.493 309 E N 2.708 122.860 120.200 -0.080 0.000 2.160 309 E HA -0.253 4.096 4.350 -0.001 0.000 0.195 309 E C -0.037 176.533 176.600 -0.051 0.000 0.991 309 E CA 1.003 57.365 56.400 -0.063 0.000 0.810 309 E CB -0.401 29.266 29.700 -0.056 0.000 0.742 309 E HN 0.414 nan 8.360 nan 0.000 0.466 310 N N 1.061 119.736 118.700 -0.042 0.000 2.451 310 N HA 0.090 4.829 4.740 -0.001 0.000 0.264 310 N C -1.251 174.242 175.510 -0.028 0.000 1.167 310 N CA -0.032 52.999 53.050 -0.032 0.000 0.898 310 N CB 1.154 39.627 38.487 -0.024 0.000 1.176 310 N HN 0.129 nan 8.380 nan 0.000 0.507 311 S N -1.600 114.078 115.700 -0.036 0.000 2.584 311 S HA 0.184 4.653 4.470 -0.001 0.000 0.280 311 S C -1.429 173.139 174.600 -0.053 0.000 1.162 311 S CA -1.159 57.021 58.200 -0.033 0.000 0.951 311 S CB 1.088 64.277 63.200 -0.018 0.000 1.108 311 S HN 0.138 nan 8.310 nan 0.000 0.464 312 D N 2.172 122.538 120.400 -0.056 0.000 2.487 312 D HA 0.217 4.856 4.640 -0.001 0.000 0.243 312 D C 0.360 176.594 176.300 -0.111 0.000 1.154 312 D CA 0.943 54.892 54.000 -0.085 0.000 0.876 312 D CB 0.798 41.560 40.800 -0.064 0.000 1.161 312 D HN 0.571 nan 8.370 nan 0.000 0.478 313 S N 2.791 118.393 115.700 -0.163 0.000 2.564 313 S HA 0.081 4.550 4.470 -0.001 0.000 0.278 313 S C 0.701 175.148 174.600 -0.255 0.000 1.333 313 S CA -0.335 57.741 58.200 -0.208 0.000 1.048 313 S CB 0.327 63.362 63.200 -0.275 0.000 0.900 313 S HN 0.561 nan 8.310 nan 0.000 0.505 314 N N 2.442 121.010 118.700 -0.220 0.000 2.236 314 N HA 0.165 4.904 4.740 -0.001 0.000 0.196 314 N C 0.654 176.014 175.510 -0.250 0.000 1.114 314 N CA -0.046 52.872 53.050 -0.221 0.000 0.859 314 N CB 0.623 39.045 38.487 -0.108 0.000 0.982 314 N HN 0.348 nan 8.380 nan 0.000 0.493 315 V N -0.427 119.284 119.914 -0.338 0.000 2.806 315 V HA 0.158 4.278 4.120 -0.001 0.000 0.239 315 V C 0.411 176.146 176.094 -0.598 0.000 1.113 315 V CA 0.355 62.399 62.300 -0.428 0.000 1.137 315 V CB 0.457 31.931 31.823 -0.582 0.000 0.865 315 V HN -0.038 nan 8.190 nan 0.000 0.482 316 V N 0.416 119.921 119.914 -0.682 0.000 2.435 316 V HA 0.635 4.754 4.120 -0.001 0.000 0.290 316 V C -0.635 175.210 176.094 -0.415 0.000 1.030 316 V CA -0.892 61.103 62.300 -0.508 0.000 0.881 316 V CB 1.473 33.083 31.823 -0.354 0.000 0.983 316 V HN 0.131 nan 8.190 nan 0.000 0.445 317 K N 2.572 122.704 120.400 -0.447 0.000 2.450 317 K HA 0.641 4.960 4.320 -0.001 0.000 0.257 317 K C -0.782 175.615 176.600 -0.339 0.000 0.953 317 K CA -0.189 55.781 56.287 -0.528 0.000 0.844 317 K CB 1.945 33.975 32.500 -0.782 0.000 1.103 317 K HN 0.736 nan 8.250 nan 0.000 0.429 318 S N 2.398 117.900 115.700 -0.330 0.000 2.482 318 S HA 0.672 5.141 4.470 -0.001 0.000 0.303 318 S C -1.150 173.187 174.600 -0.438 0.000 1.091 318 S CA -0.590 57.509 58.200 -0.168 0.000 1.057 318 S CB 0.723 63.896 63.200 -0.045 0.000 1.031 318 S HN 0.359 nan 8.310 nan 0.000 0.485 319 Y N 0.526 120.639 120.300 -0.313 0.000 2.545 319 Y HA 0.635 5.184 4.550 -0.001 0.000 0.348 319 Y C -0.080 175.672 175.900 -0.246 0.000 1.002 319 Y CA -1.016 56.852 58.100 -0.388 0.000 1.039 319 Y CB 1.627 39.620 38.460 -0.778 0.000 1.271 319 Y HN 0.498 nan 8.280 nan 0.000 0.467 320 V N -0.671 119.272 119.914 0.048 0.000 3.001 320 V HA 0.896 5.015 4.120 -0.001 0.000 0.314 320 V C -1.308 174.840 176.094 0.090 0.000 1.099 320 V CA -1.071 61.286 62.300 0.094 0.000 0.989 320 V CB 1.739 33.606 31.823 0.073 0.000 1.040 320 V HN 0.460 nan 8.190 nan 0.000 0.434 321 V N 3.384 123.363 119.914 0.107 0.000 2.444 321 V HA 0.589 4.708 4.120 -0.001 0.000 0.294 321 V C -0.150 175.993 176.094 0.083 0.000 1.022 321 V CA -0.268 62.091 62.300 0.099 0.000 0.850 321 V CB 1.232 33.124 31.823 0.115 0.000 0.992 321 V HN 1.165 nan 8.190 nan 0.000 0.426 322 E N 2.680 122.919 120.200 0.065 0.000 2.299 322 E HA 0.652 5.002 4.350 -0.001 0.000 0.265 322 E C -1.388 175.239 176.600 0.045 0.000 0.911 322 E CA -0.930 55.501 56.400 0.052 0.000 0.789 322 E CB 2.465 32.189 29.700 0.040 0.000 1.246 322 E HN 0.618 nan 8.360 nan 0.000 0.427 323 D N 0.119 120.543 120.400 0.039 0.000 2.466 323 D HA -0.030 4.609 4.640 -0.001 0.000 0.262 323 D C 0.863 177.179 176.300 0.027 0.000 1.177 323 D CA -0.534 53.486 54.000 0.033 0.000 1.035 323 D CB 0.555 41.374 40.800 0.031 0.000 1.105 323 D HN 0.698 nan 8.370 nan 0.000 0.551 324 E N -0.736 119.478 120.200 0.023 0.000 2.253 324 E HA -0.294 4.055 4.350 -0.001 0.000 0.202 324 E C 0.401 177.011 176.600 0.017 0.000 1.014 324 E CA 1.325 57.736 56.400 0.019 0.000 0.823 324 E CB -0.209 29.501 29.700 0.017 0.000 0.736 324 E HN 0.498 nan 8.360 nan 0.000 0.478 325 N N -1.389 117.321 118.700 0.017 0.000 2.251 325 N HA 0.163 4.902 4.740 -0.001 0.000 0.217 325 N C 0.270 175.788 175.510 0.014 0.000 1.124 325 N CA 0.347 53.405 53.050 0.014 0.000 0.843 325 N CB 1.361 39.855 38.487 0.012 0.000 1.024 325 N HN 0.213 nan 8.380 nan 0.000 0.501 326 G N 1.027 109.837 108.800 0.016 0.000 2.147 326 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.244 326 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.244 326 G C -0.025 174.885 174.900 0.017 0.000 1.005 326 G CA -0.316 44.794 45.100 0.016 0.000 0.713 326 G HN 0.311 nan 8.290 nan 0.000 0.515 327 I N 1.361 121.944 120.570 0.021 0.000 2.337 327 I HA 0.276 4.446 4.170 -0.001 0.000 0.291 327 I C 1.052 177.189 176.117 0.034 0.000 1.046 327 I CA -0.580 60.735 61.300 0.024 0.000 1.324 327 I CB 0.774 38.789 38.000 0.024 0.000 1.409 327 I HN 0.025 nan 8.210 nan 0.000 0.494 328 I N 6.647 127.237 120.570 0.033 0.000 2.436 328 I HA -0.013 4.156 4.170 -0.001 0.000 0.289 328 I C 1.415 177.573 176.117 0.068 0.000 1.083 328 I CA 0.264 61.593 61.300 0.048 0.000 1.372 328 I CB 0.890 38.910 38.000 0.033 0.000 1.408 328 I HN 0.695 nan 8.210 nan 0.000 0.516 329 T N 0.207 114.813 114.554 0.087 0.000 2.990 329 T HA 0.252 4.601 4.350 -0.001 0.000 0.249 329 T C 0.125 174.908 174.700 0.139 0.000 1.039 329 T CA -0.076 62.086 62.100 0.103 0.000 1.036 329 T CB 0.141 69.062 68.868 0.089 0.000 0.994 329 T HN 0.538 nan 8.240 nan 0.000 0.489 330 D N -0.401 120.094 120.400 0.158 0.000 2.599 330 D HA 0.616 5.255 4.640 -0.001 0.000 0.252 330 D C -1.709 174.756 176.300 0.276 0.000 1.232 330 D CA -0.783 53.340 54.000 0.204 0.000 0.819 330 D CB 1.786 42.697 40.800 0.185 0.000 1.401 330 D HN 0.348 nan 8.370 nan 0.000 0.429 331 Y N 0.297 120.681 120.300 0.141 0.000 2.565 331 Y HA 0.628 5.177 4.550 -0.001 0.000 0.330 331 Y C -2.413 173.650 175.900 0.272 0.000 1.150 331 Y CA -1.362 56.803 58.100 0.109 0.000 1.055 331 Y CB 0.959 39.473 38.460 0.089 0.000 1.337 331 Y HN 0.460 nan 8.280 nan 0.000 0.457 332 F N 1.267 121.030 119.950 -0.312 0.000 2.645 332 F HA 0.928 5.454 4.527 -0.001 0.000 0.310 332 F C -1.426 174.318 175.800 -0.093 0.000 1.102 332 F CA -0.617 57.183 58.000 -0.334 0.000 0.952 332 F CB 1.636 40.621 39.000 -0.026 0.000 1.326 332 F HN 0.804 nan 8.300 nan 0.000 0.456 333 S N 0.738 116.680 115.700 0.403 0.000 2.579 333 S HA 0.880 5.349 4.470 -0.001 0.000 0.272 333 S C -1.774 173.257 174.600 0.719 0.000 1.141 333 S CA -0.728 57.761 58.200 0.481 0.000 0.843 333 S CB 2.081 65.539 63.200 0.431 0.000 1.122 333 S HN 1.574 nan 8.310 nan 0.000 0.468 334 Y N -1.455 119.157 120.300 0.520 0.000 2.581 334 Y HA 0.783 5.332 4.550 -0.001 0.000 0.337 334 Y C -1.366 174.621 175.900 0.146 0.000 1.108 334 Y CA -1.768 56.527 58.100 0.326 0.000 1.033 334 Y CB 0.409 38.990 38.460 0.202 0.000 1.318 334 Y HN 0.926 nan 8.280 nan 0.000 0.459 335 Y N 0.711 121.071 120.300 0.100 0.000 2.509 335 Y HA 0.848 5.398 4.550 -0.001 0.000 0.341 335 Y C -1.480 174.428 175.900 0.013 0.000 1.038 335 Y CA -2.000 56.004 58.100 -0.159 0.000 1.089 335 Y CB 1.425 39.619 38.460 -0.443 0.000 1.241 335 Y HN 0.665 nan 8.280 nan 0.000 0.468 336 L N 4.564 125.847 121.223 0.100 0.000 2.275 336 L HA 0.511 4.850 4.340 -0.001 0.000 0.288 336 L C -1.049 175.922 176.870 0.169 0.000 1.046 336 L CA -0.875 54.006 54.840 0.069 0.000 0.805 336 L CB 1.567 43.616 42.059 -0.015 0.000 1.193 336 L HN 0.672 nan 8.230 nan 0.000 0.426 337 L N 6.557 127.835 121.223 0.092 0.000 2.563 337 L HA 0.551 4.891 4.340 -0.001 0.000 0.259 337 L C -2.593 174.151 176.870 -0.210 0.000 1.034 337 L CA -1.365 53.438 54.840 -0.062 0.000 0.899 337 L CB 1.323 43.390 42.059 0.014 0.000 1.159 337 L HN 0.208 nan 8.230 nan 0.000 0.456 338 P HA 0.334 nan 4.420 nan 0.000 0.274 338 P C -1.122 176.001 177.300 -0.295 0.000 1.256 338 P CA -0.057 62.883 63.100 -0.267 0.000 0.795 338 P CB 0.500 32.118 31.700 -0.136 0.000 1.038 339 F N -0.885 118.932 119.950 -0.223 0.000 2.480 339 F HA 0.348 4.875 4.527 -0.001 0.000 0.329 339 F C 0.932 176.660 175.800 -0.121 0.000 1.091 339 F CA -0.497 57.346 58.000 -0.262 0.000 0.972 339 F CB 1.055 39.761 39.000 -0.490 0.000 1.150 339 F HN 0.031 nan 8.300 nan 0.000 0.467 340 T N 3.094 117.769 114.554 0.201 0.000 2.889 340 T HA 0.474 4.823 4.350 -0.001 0.000 0.291 340 T C -0.513 174.298 174.700 0.185 0.000 0.995 340 T CA -0.333 61.878 62.100 0.185 0.000 1.092 340 T CB 0.916 69.943 68.868 0.265 0.000 0.954 340 T HN 0.230 nan 8.240 nan 0.000 0.506 341 V N 5.423 125.444 119.914 0.178 0.000 2.398 341 V HA 0.436 4.555 4.120 -0.001 0.000 0.286 341 V C -0.074 176.082 176.094 0.104 0.000 1.026 341 V CA -0.744 61.681 62.300 0.209 0.000 0.868 341 V CB 1.181 33.138 31.823 0.224 0.000 0.982 341 V HN 0.678 nan 8.190 nan 0.000 0.443 342 L N 4.098 125.336 121.223 0.025 0.000 2.322 342 L HA 0.607 4.946 4.340 -0.001 0.000 0.279 342 L C 0.263 177.105 176.870 -0.046 0.000 1.036 342 L CA -0.641 54.194 54.840 -0.009 0.000 0.807 342 L CB 1.161 43.197 42.059 -0.038 0.000 1.226 342 L HN 0.614 nan 8.230 nan 0.000 0.433 343 D N 1.061 121.445 120.400 -0.027 0.000 2.870 343 D HA -0.211 4.428 4.640 -0.001 0.000 0.228 343 D C -0.297 175.979 176.300 -0.039 0.000 1.147 343 D CA 0.836 54.812 54.000 -0.040 0.000 0.757 343 D CB -1.054 39.706 40.800 -0.066 0.000 1.091 343 D HN 0.660 nan 8.370 nan 0.000 0.429 344 N N -0.220 118.470 118.700 -0.017 0.000 2.407 344 N HA 0.451 5.191 4.740 -0.001 0.000 0.277 344 N C 0.798 176.290 175.510 -0.030 0.000 0.995 344 N CA 0.105 53.147 53.050 -0.013 0.000 0.903 344 N CB 1.458 39.969 38.487 0.040 0.000 1.218 344 N HN -0.008 nan 8.380 nan 0.000 0.487 345 A N 2.988 125.778 122.820 -0.050 0.000 2.259 345 A HA -0.094 4.225 4.320 -0.001 0.000 0.212 345 A C 1.618 179.139 177.584 -0.105 0.000 1.178 345 A CA 1.226 53.226 52.037 -0.062 0.000 0.734 345 A CB 0.010 18.977 19.000 -0.056 0.000 0.774 345 A HN 0.837 nan 8.150 nan 0.000 0.481 346 Q N -1.700 118.000 119.800 -0.167 0.000 2.580 346 Q HA 0.133 4.472 4.340 -0.001 0.000 0.239 346 Q C -0.273 175.453 176.000 -0.457 0.000 0.873 346 Q CA 0.120 55.702 55.803 -0.368 0.000 0.951 346 Q CB 0.510 28.896 28.738 -0.587 0.000 1.172 346 Q HN 0.769 nan 8.270 nan 0.000 0.616 347 H N -0.173 118.893 119.070 -0.006 0.000 2.569 347 H HA 0.237 4.792 4.556 -0.001 0.000 0.357 347 H C -0.445 174.893 175.328 0.017 0.000 1.153 347 H CA -0.359 55.690 56.048 0.002 0.000 1.193 347 H CB 1.858 31.616 29.762 -0.006 0.000 1.602 347 H HN 0.136 nan 8.280 nan 0.000 0.523 348 D N 0.240 120.730 120.400 0.149 0.000 2.455 348 D HA 0.028 4.668 4.640 -0.001 0.000 0.228 348 D C 0.380 176.746 176.300 0.110 0.000 1.070 348 D CA 0.582 54.647 54.000 0.109 0.000 0.881 348 D CB 1.929 42.777 40.800 0.081 0.000 1.087 348 D HN 0.561 nan 8.370 nan 0.000 0.498 349 E N 0.322 120.576 120.200 0.090 0.000 2.343 349 E HA 0.466 4.815 4.350 -0.001 0.000 0.270 349 E C -1.766 174.820 176.600 -0.022 0.000 0.895 349 E CA -0.793 55.635 56.400 0.048 0.000 0.767 349 E CB 2.316 32.037 29.700 0.034 0.000 1.248 349 E HN -0.173 nan 8.360 nan 0.000 0.440 350 L N 2.585 123.761 121.223 -0.078 0.000 2.406 350 L HA 0.541 4.880 4.340 -0.001 0.000 0.270 350 L C -0.395 176.335 176.870 -0.234 0.000 0.982 350 L CA -0.160 54.560 54.840 -0.200 0.000 0.843 350 L CB 1.576 43.459 42.059 -0.295 0.000 1.225 350 L HN 0.590 nan 8.230 nan 0.000 0.412 351 G N 6.359 115.023 108.800 -0.227 0.000 2.361 351 G HA2 0.498 4.458 3.960 -0.001 0.000 0.260 351 G HA3 0.498 4.458 3.960 -0.001 0.000 0.260 351 G C -0.518 174.189 174.900 -0.322 0.000 1.261 351 G CA -0.273 44.697 45.100 -0.217 0.000 0.897 351 G HN 0.475 nan 8.290 nan 0.000 0.499 352 I N 1.187 121.543 120.570 -0.357 0.000 2.608 352 I HA 0.622 4.792 4.170 -0.001 0.000 0.295 352 I C 0.173 175.996 176.117 -0.491 0.000 1.049 352 I CA -1.026 59.972 61.300 -0.503 0.000 1.063 352 I CB 1.637 39.258 38.000 -0.632 0.000 1.248 352 I HN 0.561 nan 8.210 nan 0.000 0.424 353 A N 5.424 127.810 122.820 -0.723 0.000 2.380 353 A HA 0.856 5.175 4.320 -0.001 0.000 0.315 353 A C -1.868 175.036 177.584 -1.132 0.000 1.101 353 A CA -0.412 51.134 52.037 -0.818 0.000 0.771 353 A CB 1.386 19.690 19.000 -1.160 0.000 1.287 353 A HN 0.587 nan 8.150 nan 0.000 0.436 354 Y N 0.571 120.360 120.300 -0.850 0.000 2.373 354 Y HA 0.449 4.998 4.550 -0.001 0.000 0.336 354 Y C -0.115 175.530 175.900 -0.424 0.000 0.979 354 Y CA -0.706 56.962 58.100 -0.719 0.000 1.080 354 Y CB 1.905 39.677 38.460 -1.147 0.000 1.190 354 Y HN 0.657 nan 8.280 nan 0.000 0.446 355 L N 4.234 125.516 121.223 0.099 0.000 2.499 355 L HA 0.063 4.402 4.340 -0.001 0.000 0.273 355 L C -0.483 176.671 176.870 0.474 0.000 1.195 355 L CA 0.632 55.714 54.840 0.404 0.000 0.882 355 L CB -0.253 42.074 42.059 0.447 0.000 1.133 355 L HN 0.643 nan 8.230 nan 0.000 0.483 356 F N 4.232 124.404 119.950 0.370 0.000 2.893 356 F HA 0.399 4.925 4.527 -0.001 0.000 0.152 356 F C -0.264 175.642 175.800 0.177 0.000 1.391 356 F CA -0.622 57.551 58.000 0.289 0.000 0.935 356 F CB -0.081 39.187 39.000 0.447 0.000 2.055 356 F HN 0.294 nan 8.300 nan 0.000 0.498 357 Y N 0.132 120.560 120.300 0.213 0.000 2.387 357 Y HA 0.452 5.001 4.550 -0.001 0.000 0.330 357 Y C -0.759 175.194 175.900 0.089 0.000 1.133 357 Y CA -0.646 57.521 58.100 0.112 0.000 1.152 357 Y CB 0.818 39.299 38.460 0.035 0.000 1.215 357 Y HN 0.271 nan 8.280 nan 0.000 0.466 358 Y N -0.919 119.525 120.300 0.240 0.000 2.638 358 Y HA 0.935 5.484 4.550 -0.001 0.000 0.335 358 Y C -1.495 174.447 175.900 0.070 0.000 1.155 358 Y CA -1.906 56.139 58.100 -0.091 0.000 1.046 358 Y CB 1.104 39.578 38.460 0.023 0.000 1.303 358 Y HN 0.717 nan 8.280 nan 0.000 0.460 359 A N 0.998 123.881 122.820 0.105 0.000 2.605 359 A HA 0.772 5.092 4.320 -0.001 0.000 0.294 359 A C -1.518 175.979 177.584 -0.146 0.000 1.062 359 A CA -0.153 51.648 52.037 -0.394 0.000 0.682 359 A CB 1.503 20.518 19.000 0.026 0.000 1.278 359 A HN 1.307 nan 8.150 nan 0.000 0.410 360 S N -0.427 115.105 115.700 -0.279 0.000 2.546 360 S HA 0.500 4.970 4.470 -0.001 0.000 0.274 360 S C -0.144 174.664 174.600 0.346 0.000 1.121 360 S CA -0.324 57.961 58.200 0.142 0.000 0.887 360 S CB 1.694 65.046 63.200 0.254 0.000 1.094 360 S HN 0.609 nan 8.310 nan 0.000 0.474 361 D N 1.978 122.537 120.400 0.265 0.000 2.097 361 D HA -0.088 4.551 4.640 -0.001 0.000 0.195 361 D C 1.982 178.353 176.300 0.117 0.000 0.989 361 D CA 2.008 56.126 54.000 0.197 0.000 0.827 361 D CB -0.257 40.612 40.800 0.114 0.000 0.966 361 D HN 0.623 nan 8.370 nan 0.000 0.456 362 S N 0.226 116.040 115.700 0.190 0.000 2.584 362 S HA -0.142 4.327 4.470 -0.001 0.000 0.240 362 S C 1.849 176.543 174.600 0.156 0.000 0.975 362 S CA 0.168 58.471 58.200 0.172 0.000 0.949 362 S CB -1.301 62.057 63.200 0.264 0.000 0.761 362 S HN 0.431 nan 8.310 nan 0.000 0.536 363 F N 1.330 121.277 119.950 -0.005 0.000 2.333 363 F HA 0.197 4.723 4.527 -0.001 0.000 0.300 363 F C 1.916 177.508 175.800 -0.347 0.000 1.083 363 F CA 1.087 58.772 58.000 -0.525 0.000 1.395 363 F CB -0.603 38.134 39.000 -0.438 0.000 1.056 363 F HN 0.264 nan 8.300 nan 0.000 0.529 364 E N 0.286 120.108 120.200 -0.631 0.000 2.452 364 E HA 0.123 4.472 4.350 -0.001 0.000 0.197 364 E C 0.277 176.775 176.600 -0.170 0.000 1.022 364 E CA -0.018 56.142 56.400 -0.400 0.000 0.890 364 E CB 0.235 29.609 29.700 -0.544 0.000 0.918 364 E HN 0.392 nan 8.360 nan 0.000 0.496 365 K N 0.479 120.817 120.400 -0.102 0.000 2.109 365 K HA 0.172 4.492 4.320 -0.001 0.000 0.243 365 K C -1.803 174.845 176.600 0.080 0.000 1.006 365 K CA -1.618 54.666 56.287 -0.005 0.000 0.917 365 K CB 0.591 33.095 32.500 0.007 0.000 1.081 365 K HN -0.128 nan 8.250 nan 0.000 0.468 366 P HA -0.133 nan 4.420 nan 0.000 0.225 366 P C 0.065 177.439 177.300 0.123 0.000 1.156 366 P CA 1.288 64.447 63.100 0.098 0.000 0.787 366 P CB -0.145 31.594 31.700 0.064 0.000 0.802 367 N N -1.939 116.831 118.700 0.118 0.000 2.314 367 N HA -0.102 4.638 4.740 -0.001 0.000 0.200 367 N C 1.691 177.292 175.510 0.153 0.000 1.135 367 N CA -0.580 52.536 53.050 0.110 0.000 0.835 367 N CB -0.699 37.835 38.487 0.079 0.000 0.989 367 N HN -0.124 nan 8.380 nan 0.000 0.478 368 Y N 2.450 122.793 120.300 0.073 0.000 2.014 368 Y HA -0.335 4.214 4.550 -0.001 0.000 0.272 368 Y C 2.344 178.301 175.900 0.095 0.000 1.164 368 Y CA 1.955 60.107 58.100 0.088 0.000 1.114 368 Y CB -0.494 38.018 38.460 0.087 0.000 0.961 368 Y HN 0.142 nan 8.280 nan 0.000 0.489 369 K N 0.591 120.905 120.400 -0.143 0.000 2.044 369 K HA -0.291 4.029 4.320 -0.001 0.000 0.210 369 K C 2.386 178.937 176.600 -0.082 0.000 1.049 369 K CA 2.292 58.486 56.287 -0.155 0.000 0.927 369 K CB -0.447 32.145 32.500 0.152 0.000 0.713 369 K HN 0.410 nan 8.250 nan 0.000 0.443 370 K N 0.206 120.601 120.400 -0.009 0.000 2.057 370 K HA -0.228 4.091 4.320 -0.001 0.000 0.207 370 K C 2.307 178.891 176.600 -0.026 0.000 1.049 370 K CA 1.509 57.795 56.287 -0.001 0.000 0.931 370 K CB -0.157 32.357 32.500 0.022 0.000 0.714 370 K HN 0.008 nan 8.250 nan 0.000 0.440 371 R N 0.937 121.422 120.500 -0.024 0.000 2.081 371 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 371 R C 2.177 178.441 176.300 -0.059 0.000 1.131 371 R CA 1.289 57.384 56.100 -0.009 0.000 0.960 371 R CB -0.936 29.401 30.300 0.062 0.000 0.856 371 R HN 0.333 nan 8.270 nan 0.000 0.436 372 L N 1.134 122.267 121.223 -0.149 0.000 2.042 372 L HA -0.128 4.211 4.340 -0.001 0.000 0.210 372 L C 1.582 178.343 176.870 -0.182 0.000 1.076 372 L CA 1.918 56.654 54.840 -0.173 0.000 0.749 372 L CB -0.906 40.992 42.059 -0.270 0.000 0.893 372 L HN 0.306 nan 8.230 nan 0.000 0.432 373 N N -0.429 118.208 118.700 -0.104 0.000 2.223 373 N HA -0.191 4.549 4.740 -0.001 0.000 0.185 373 N C 1.643 177.064 175.510 -0.149 0.000 1.016 373 N CA 1.447 54.444 53.050 -0.089 0.000 0.863 373 N CB 0.034 38.519 38.487 -0.002 0.000 0.983 373 N HN 0.571 nan 8.380 nan 0.000 0.429 374 E N 0.878 121.011 120.200 -0.113 0.000 2.106 374 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 374 E C 2.129 178.638 176.600 -0.151 0.000 0.984 374 E CA 0.328 56.666 56.400 -0.103 0.000 0.806 374 E CB 0.056 29.728 29.700 -0.047 0.000 0.750 374 E HN 0.277 nan 8.360 nan 0.000 0.458 375 L N 0.754 121.877 121.223 -0.166 0.000 1.976 375 L HA -0.210 4.130 4.340 -0.001 0.000 0.209 375 L C 2.270 178.826 176.870 -0.523 0.000 1.071 375 L CA 0.851 55.576 54.840 -0.192 0.000 0.746 375 L CB -0.231 41.752 42.059 -0.127 0.000 0.890 375 L HN 0.222 nan 8.230 nan 0.000 0.432 376 I N -0.387 119.790 120.570 -0.654 0.000 2.286 376 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 376 I C 2.571 178.269 176.117 -0.699 0.000 1.115 376 I CA 1.474 62.242 61.300 -0.886 0.000 1.392 376 I CB -1.736 35.548 38.000 -1.193 0.000 1.065 376 I HN 0.245 nan 8.210 nan 0.000 0.418 377 T N 0.606 114.885 114.554 -0.459 0.000 2.759 377 T HA -0.174 4.175 4.350 -0.001 0.000 0.269 377 T C 1.529 176.022 174.700 -0.347 0.000 1.042 377 T CA 1.594 63.489 62.100 -0.341 0.000 1.140 377 T CB -0.183 68.561 68.868 -0.208 0.000 0.864 377 T HN 0.256 nan 8.240 nan 0.000 0.455 378 D N 0.774 120.970 120.400 -0.340 0.000 2.183 378 D HA 0.111 4.750 4.640 -0.001 0.000 0.203 378 D C 2.267 178.349 176.300 -0.362 0.000 0.969 378 D CA 0.887 54.739 54.000 -0.248 0.000 0.842 378 D CB -0.367 40.387 40.800 -0.077 0.000 0.957 378 D HN 0.368 nan 8.370 nan 0.000 0.484 379 A N 0.628 122.968 122.820 -0.800 0.000 1.858 379 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 379 A C 2.330 179.583 177.584 -0.553 0.000 1.190 379 A CA 0.995 52.534 52.037 -0.831 0.000 0.617 379 A CB -0.868 17.368 19.000 -1.273 0.000 0.827 379 A HN 0.220 nan 8.150 nan 0.000 0.443 380 L N -0.541 120.228 121.223 -0.756 0.000 2.013 380 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 380 L C 2.564 179.261 176.870 -0.288 0.000 1.073 380 L CA 1.696 56.166 54.840 -0.616 0.000 0.753 380 L CB -0.667 41.057 42.059 -0.558 0.000 0.890 380 L HN 0.399 nan 8.230 nan 0.000 0.432 381 I N -0.177 120.248 120.570 -0.242 0.000 2.226 381 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 381 I C 2.746 178.803 176.117 -0.100 0.000 1.100 381 I CA 1.909 63.120 61.300 -0.148 0.000 1.374 381 I CB -0.660 37.263 38.000 -0.130 0.000 1.057 381 I HN 0.470 nan 8.210 nan 0.000 0.413 382 T N -1.689 112.828 114.554 -0.062 0.000 2.867 382 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 382 T C 1.989 176.762 174.700 0.121 0.000 1.057 382 T CA 1.283 63.401 62.100 0.031 0.000 1.136 382 T CB -0.691 68.235 68.868 0.096 0.000 0.874 382 T HN 0.461 nan 8.240 nan 0.000 0.466 383 S N 1.677 117.498 115.700 0.201 0.000 2.442 383 S HA -0.072 4.397 4.470 -0.001 0.000 0.236 383 S C 1.970 176.614 174.600 0.073 0.000 1.007 383 S CA 0.766 59.136 58.200 0.284 0.000 0.965 383 S CB -0.574 62.709 63.200 0.138 0.000 0.773 383 S HN 0.603 nan 8.310 nan 0.000 0.504 384 K N 1.852 122.225 120.400 -0.046 0.000 2.209 384 K HA -0.079 4.240 4.320 -0.001 0.000 0.204 384 K C 2.119 178.630 176.600 -0.148 0.000 1.048 384 K CA 1.458 57.693 56.287 -0.086 0.000 0.940 384 K CB -0.132 32.313 32.500 -0.091 0.000 0.729 384 K HN 0.688 nan 8.250 nan 0.000 0.451 385 K N -0.229 119.978 120.400 -0.322 0.000 2.487 385 K HA -0.013 4.306 4.320 -0.001 0.000 0.192 385 K C 0.144 176.448 176.600 -0.493 0.000 1.027 385 K CA 0.653 56.669 56.287 -0.451 0.000 1.054 385 K CB 0.295 32.449 32.500 -0.577 0.000 0.824 385 K HN 0.025 nan 8.250 nan 0.000 0.510 386 F N 1.013 121.006 119.950 0.071 0.000 2.735 386 F HA 0.368 4.894 4.527 -0.001 0.000 0.304 386 F C 1.141 176.950 175.800 0.014 0.000 1.119 386 F CA -0.623 57.413 58.000 0.060 0.000 1.280 386 F CB 0.718 39.786 39.000 0.113 0.000 0.994 386 F HN 0.248 nan 8.300 nan 0.000 0.520 387 G N 0.543 109.398 108.800 0.092 0.000 2.153 387 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.252 387 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.252 387 G C 0.161 175.049 174.900 -0.020 0.000 0.994 387 G CA 0.179 45.295 45.100 0.026 0.000 0.698 387 G HN 0.190 nan 8.290 nan 0.000 0.521 388 V N 0.855 120.765 119.914 -0.006 0.000 2.585 388 V HA 0.199 4.318 4.120 -0.001 0.000 0.296 388 V C 1.130 177.135 176.094 -0.149 0.000 1.035 388 V CA 0.737 62.983 62.300 -0.089 0.000 1.084 388 V CB 1.332 33.116 31.823 -0.064 0.000 0.953 388 V HN 0.321 nan 8.190 nan 0.000 0.483 389 D N 2.439 122.698 120.400 -0.235 0.000 2.380 389 D HA 0.143 4.782 4.640 -0.001 0.000 0.212 389 D C 0.071 176.159 176.300 -0.353 0.000 1.021 389 D CA 0.857 54.685 54.000 -0.286 0.000 0.884 389 D CB 1.098 41.692 40.800 -0.344 0.000 1.001 389 D HN 0.442 nan 8.370 nan 0.000 0.506 390 V N 0.111 119.786 119.914 -0.399 0.000 2.888 390 V HA 0.429 4.549 4.120 -0.001 0.000 0.309 390 V C -1.226 174.683 176.094 -0.307 0.000 1.114 390 V CA -1.126 60.940 62.300 -0.391 0.000 0.940 390 V CB 2.420 33.902 31.823 -0.567 0.000 1.021 390 V HN -0.158 nan 8.190 nan 0.000 0.426 391 F N 3.679 123.419 119.950 -0.350 0.000 2.402 391 F HA 0.680 5.206 4.527 -0.001 0.000 0.355 391 F C 0.077 175.802 175.800 -0.124 0.000 1.123 391 F CA -0.317 57.502 58.000 -0.303 0.000 1.021 391 F CB 1.260 40.067 39.000 -0.322 0.000 1.160 391 F HN 0.589 nan 8.300 nan 0.000 0.451 392 N N 4.269 122.906 118.700 -0.105 0.000 2.483 392 N HA 0.706 5.445 4.740 -0.001 0.000 0.285 392 N C -1.029 174.633 175.510 0.253 0.000 1.210 392 N CA -0.282 52.828 53.050 0.101 0.000 0.931 392 N CB 1.711 40.102 38.487 -0.160 0.000 1.220 392 N HN 0.741 nan 8.380 nan 0.000 0.542 393 C N -1.417 118.030 119.300 0.244 0.000 3.275 393 C HA 0.644 5.104 4.460 -0.001 0.000 0.340 393 C C -1.136 173.870 174.990 0.027 0.000 1.366 393 C CA -0.972 58.145 59.018 0.164 0.000 1.227 393 C CB -0.038 27.767 27.740 0.108 0.000 1.512 393 C HN 0.619 nan 8.230 nan 0.000 0.461 394 L N 1.015 122.211 121.223 -0.045 0.000 2.347 394 L HA 0.669 5.008 4.340 -0.001 0.000 0.268 394 L C 1.576 178.354 176.870 -0.154 0.000 1.019 394 L CA 0.126 54.854 54.840 -0.187 0.000 0.806 394 L CB 1.909 43.836 42.059 -0.221 0.000 1.339 394 L HN 0.962 nan 8.230 nan 0.000 0.463 395 T N -3.524 110.937 114.554 -0.154 0.000 3.312 395 T HA 0.123 4.473 4.350 -0.001 0.000 0.251 395 T C 0.383 175.021 174.700 -0.105 0.000 1.012 395 T CA -0.651 61.363 62.100 -0.143 0.000 0.925 395 T CB -1.069 67.733 68.868 -0.109 0.000 1.049 395 T HN 0.573 nan 8.240 nan 0.000 0.583 396 C N 0.134 119.379 119.300 -0.092 0.000 2.574 396 C HA 0.662 5.121 4.460 -0.001 0.000 0.335 396 C C 1.231 176.146 174.990 -0.125 0.000 1.493 396 C CA -0.832 58.111 59.018 -0.124 0.000 2.217 396 C CB -0.054 27.608 27.740 -0.129 0.000 2.056 396 C HN 0.757 nan 8.230 nan 0.000 0.607 397 Q N -0.455 119.139 119.800 -0.343 0.000 1.795 397 Q HA -0.272 4.067 4.340 -0.001 0.000 0.404 397 Q C -0.128 175.939 176.000 0.112 0.000 0.847 397 Q CA 2.190 57.631 55.803 -0.604 0.000 0.799 397 Q CB -1.044 27.487 28.738 -0.345 0.000 3.822 397 Q HN 0.914 nan 8.270 nan 0.000 0.742 398 D N -0.308 120.384 120.400 0.486 0.000 2.559 398 D HA 0.190 4.830 4.640 -0.001 0.000 0.234 398 D C 0.334 176.874 176.300 0.400 0.000 1.226 398 D CA -0.009 54.352 54.000 0.602 0.000 0.830 398 D CB -0.170 41.051 40.800 0.702 0.000 1.028 398 D HN 0.245 nan 8.370 nan 0.000 0.492 399 N N -0.277 118.493 118.700 0.118 0.000 2.205 399 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 399 N C 1.778 176.743 175.510 -0.908 0.000 1.015 399 N CA 1.318 54.010 53.050 -0.597 0.000 0.862 399 N CB -0.402 37.853 38.487 -0.387 0.000 0.986 399 N HN 0.320 nan 8.380 nan 0.000 0.429 400 T N -2.900 111.446 114.554 -0.347 0.000 3.098 400 T HA -0.085 4.265 4.350 -0.001 0.000 0.266 400 T C 1.577 176.108 174.700 -0.282 0.000 1.145 400 T CA 0.630 62.542 62.100 -0.315 0.000 1.092 400 T CB -0.484 68.268 68.868 -0.192 0.000 0.908 400 T HN 0.194 nan 8.240 nan 0.000 0.526 401 Y N 1.223 121.379 120.300 -0.241 0.000 2.516 401 Y HA 0.182 4.731 4.550 -0.001 0.000 0.291 401 Y C 1.630 177.491 175.900 -0.065 0.000 1.131 401 Y CA 0.327 58.374 58.100 -0.088 0.000 1.281 401 Y CB -0.112 38.358 38.460 0.017 0.000 1.013 401 Y HN 0.556 nan 8.280 nan 0.000 0.554 402 F N -4.539 115.438 119.950 0.045 0.000 2.767 402 F HA 0.300 4.826 4.527 -0.001 0.000 0.323 402 F C 1.062 176.859 175.800 -0.006 0.000 1.091 402 F CA -0.476 57.513 58.000 -0.020 0.000 1.192 402 F CB -1.028 37.915 39.000 -0.095 0.000 1.056 402 F HN -0.201 nan 8.300 nan 0.000 0.571 403 L N 1.107 122.188 121.223 -0.237 0.000 1.990 403 L HA -0.222 4.117 4.340 -0.001 0.000 0.213 403 L C 2.767 179.744 176.870 0.178 0.000 1.072 403 L CA 2.282 57.111 54.840 -0.020 0.000 0.755 403 L CB -0.750 41.204 42.059 -0.175 0.000 0.889 403 L HN 0.253 nan 8.230 nan 0.000 0.432 404 K N 0.140 120.583 120.400 0.071 0.000 2.002 404 K HA -0.201 4.118 4.320 -0.001 0.000 0.209 404 K C 1.719 178.374 176.600 0.092 0.000 1.048 404 K CA 2.033 58.365 56.287 0.074 0.000 0.930 404 K CB -0.031 32.484 32.500 0.024 0.000 0.714 404 K HN 0.214 nan 8.250 nan 0.000 0.438 405 D N 0.056 120.512 120.400 0.093 0.000 2.183 405 D HA -0.097 4.543 4.640 -0.001 0.000 0.203 405 D C 1.617 177.970 176.300 0.089 0.000 0.969 405 D CA 0.777 54.821 54.000 0.072 0.000 0.842 405 D CB -0.268 40.568 40.800 0.059 0.000 0.957 405 D HN 0.264 nan 8.370 nan 0.000 0.484 406 C N 0.433 119.842 119.300 0.182 0.000 2.576 406 C HA 0.141 4.600 4.460 -0.001 0.000 0.267 406 C C 0.720 175.783 174.990 0.122 0.000 1.364 406 C CA -0.323 58.799 59.018 0.174 0.000 1.723 406 C CB -0.949 26.987 27.740 0.326 0.000 1.778 406 C HN 0.356 nan 8.230 nan 0.000 0.572 407 K N -1.185 119.310 120.400 0.158 0.000 3.200 407 K HA -0.168 4.152 4.320 -0.001 0.000 0.272 407 K C -0.648 176.036 176.600 0.140 0.000 1.150 407 K CA 0.290 56.657 56.287 0.133 0.000 0.801 407 K CB -1.934 30.631 32.500 0.107 0.000 1.269 407 K HN 0.423 nan 8.250 nan 0.000 0.500 408 F N 1.090 121.114 119.950 0.124 0.000 2.410 408 F HA 0.391 4.917 4.527 -0.001 0.000 0.348 408 F C 1.489 177.358 175.800 0.115 0.000 1.106 408 F CA 0.222 58.294 58.000 0.120 0.000 1.163 408 F CB 1.391 40.445 39.000 0.089 0.000 1.129 408 F HN 0.107 nan 8.300 nan 0.000 0.516 409 G N 1.644 110.621 108.800 0.295 0.000 2.389 409 G HA2 0.395 4.354 3.960 -0.001 0.000 0.328 409 G HA3 0.395 4.354 3.960 -0.001 0.000 0.328 409 G C -0.830 174.207 174.900 0.228 0.000 1.133 409 G CA -0.604 44.641 45.100 0.241 0.000 0.891 409 G HN 0.556 nan 8.290 nan 0.000 0.485 410 S N -0.334 115.459 115.700 0.155 0.000 2.549 410 S HA 0.511 4.980 4.470 -0.001 0.000 0.279 410 S C 0.926 175.618 174.600 0.154 0.000 1.321 410 S CA 0.089 58.347 58.200 0.098 0.000 1.054 410 S CB 0.977 64.209 63.200 0.053 0.000 0.899 410 S HN 0.898 nan 8.310 nan 0.000 0.497 411 G N 1.223 110.111 108.800 0.148 0.000 2.613 411 G HA2 0.305 4.264 3.960 -0.001 0.000 0.303 411 G HA3 0.305 4.264 3.960 -0.001 0.000 0.303 411 G C -0.015 174.915 174.900 0.050 0.000 1.312 411 G CA -0.552 44.689 45.100 0.236 0.000 1.036 411 G HN 0.627 nan 8.290 nan 0.000 0.513 412 D N -0.388 120.048 120.400 0.059 0.000 2.323 412 D HA 0.053 4.693 4.640 -0.001 0.000 0.209 412 D C 1.558 177.897 176.300 0.066 0.000 0.973 412 D CA 0.446 54.488 54.000 0.071 0.000 0.874 412 D CB 0.107 40.956 40.800 0.083 0.000 0.930 412 D HN 0.378 nan 8.370 nan 0.000 0.521 413 G N 0.009 108.835 108.800 0.044 0.000 2.467 413 G HA2 0.404 4.363 3.960 -0.001 0.000 0.257 413 G HA3 0.404 4.363 3.960 -0.001 0.000 0.257 413 G C -0.776 174.155 174.900 0.052 0.000 1.227 413 G CA -0.257 44.932 45.100 0.149 0.000 0.835 413 G HN -0.088 nan 8.290 nan 0.000 0.556 414 F N -0.397 119.762 119.950 0.349 0.000 2.603 414 F HA 0.607 5.134 4.527 -0.001 0.000 0.317 414 F C -0.225 175.694 175.800 0.198 0.000 1.066 414 F CA -0.905 57.229 58.000 0.223 0.000 0.941 414 F CB 2.546 41.622 39.000 0.127 0.000 1.291 414 F HN 0.395 nan 8.300 nan 0.000 0.472 415 L N 2.785 124.128 121.223 0.200 0.000 2.385 415 L HA 0.564 4.903 4.340 -0.001 0.000 0.273 415 L C -1.237 175.580 176.870 -0.089 0.000 0.990 415 L CA -0.344 54.486 54.840 -0.018 0.000 0.821 415 L CB 1.434 43.314 42.059 -0.298 0.000 1.279 415 L HN 0.475 nan 8.230 nan 0.000 0.412 416 N N 3.430 122.033 118.700 -0.161 0.000 2.417 416 N HA 0.444 5.183 4.740 -0.001 0.000 0.300 416 N C -1.618 173.576 175.510 -0.527 0.000 1.102 416 N CA -0.265 52.651 53.050 -0.224 0.000 0.886 416 N CB 1.655 40.071 38.487 -0.118 0.000 1.203 416 N HN 0.412 nan 8.380 nan 0.000 0.496 417 Y N 0.759 120.705 120.300 -0.590 0.000 2.409 417 Y HA 0.446 4.995 4.550 -0.001 0.000 0.343 417 Y C -0.748 174.707 175.900 -0.741 0.000 0.973 417 Y CA -0.674 57.130 58.100 -0.494 0.000 1.064 417 Y CB 1.181 39.453 38.460 -0.313 0.000 1.207 417 Y HN 0.367 nan 8.280 nan 0.000 0.452 418 Y N 2.728 123.013 120.300 -0.025 0.000 2.406 418 Y HA 0.528 5.077 4.550 -0.001 0.000 0.340 418 Y C -1.094 174.647 175.900 -0.266 0.000 0.975 418 Y CA -1.078 56.968 58.100 -0.089 0.000 1.056 418 Y CB 1.893 40.315 38.460 -0.063 0.000 1.210 418 Y HN 0.460 nan 8.280 nan 0.000 0.448 419 L N 4.815 126.037 121.223 -0.001 0.000 2.313 419 L HA 0.574 4.914 4.340 -0.001 0.000 0.273 419 L C -1.471 175.485 176.870 0.144 0.000 1.028 419 L CA -0.637 54.175 54.840 -0.046 0.000 0.871 419 L CB -0.402 41.619 42.059 -0.063 0.000 1.242 419 L HN 0.345 nan 8.230 nan 0.000 0.434 420 F N 3.866 123.920 119.950 0.174 0.000 2.518 420 F HA 0.179 4.705 4.527 -0.001 0.000 0.359 420 F C 1.675 177.571 175.800 0.159 0.000 1.118 420 F CA 0.213 58.298 58.000 0.142 0.000 1.287 420 F CB -0.182 38.873 39.000 0.091 0.000 1.132 420 F HN 0.783 nan 8.300 nan 0.000 0.587 421 N N 1.994 120.906 118.700 0.353 0.000 2.758 421 N HA -0.290 4.449 4.740 -0.001 0.000 0.248 421 N C -1.604 174.083 175.510 0.294 0.000 1.076 421 N CA 0.205 53.410 53.050 0.258 0.000 0.696 421 N CB -1.005 37.641 38.487 0.264 0.000 0.979 421 N HN 0.625 nan 8.380 nan 0.000 0.550 422 Y N -0.408 119.954 120.300 0.103 0.000 2.314 422 Y HA 0.333 4.882 4.550 -0.001 0.000 0.317 422 Y C -0.977 174.932 175.900 0.015 0.000 1.234 422 Y CA -0.839 57.289 58.100 0.045 0.000 1.111 422 Y CB 0.709 39.191 38.460 0.036 0.000 1.283 422 Y HN -0.023 nan 8.280 nan 0.000 0.418 423 R N 3.117 123.535 120.500 -0.137 0.000 2.368 423 R HA 0.644 4.983 4.340 -0.001 0.000 0.302 423 R C -0.372 175.890 176.300 -0.063 0.000 1.002 423 R CA -0.268 55.794 56.100 -0.063 0.000 0.929 423 R CB 1.411 31.637 30.300 -0.124 0.000 1.073 423 R HN 0.789 nan 8.270 nan 0.000 0.464 424 T N -1.376 113.162 114.554 -0.027 0.000 2.883 424 T HA 0.576 4.926 4.350 -0.001 0.000 0.296 424 T C -0.064 174.572 174.700 -0.106 0.000 1.117 424 T CA -0.728 61.306 62.100 -0.110 0.000 1.006 424 T CB 0.906 69.776 68.868 0.003 0.000 1.191 424 T HN 0.158 nan 8.240 nan 0.000 0.508 425 F N 1.501 121.473 119.950 0.038 0.000 2.444 425 F HA 0.460 4.986 4.527 -0.001 0.000 0.331 425 F C -1.783 174.020 175.800 0.004 0.000 1.167 425 F CA -1.818 56.192 58.000 0.017 0.000 1.262 425 F CB -0.692 38.315 39.000 0.011 0.000 1.196 425 F HN 0.384 nan 8.300 nan 0.000 0.583 426 P HA 0.155 nan 4.420 nan 0.000 0.268 426 P C -0.719 176.624 177.300 0.071 0.000 1.208 426 P CA 0.120 63.279 63.100 0.099 0.000 0.777 426 P CB 0.451 32.195 31.700 0.072 0.000 0.875 427 M N 0.992 120.602 119.600 0.018 0.000 2.518 427 M HA 0.285 4.764 4.480 -0.001 0.000 0.300 427 M C -0.758 175.527 176.300 -0.025 0.000 1.175 427 M CA -0.863 54.430 55.300 -0.011 0.000 0.890 427 M CB 2.066 34.627 32.600 -0.065 0.000 1.710 427 M HN 0.153 nan 8.290 nan 0.000 0.453 428 D N 1.377 121.766 120.400 -0.019 0.000 2.308 428 D HA 0.289 4.928 4.640 -0.001 0.000 0.251 428 D C 0.805 177.081 176.300 -0.041 0.000 1.127 428 D CA 0.271 54.262 54.000 -0.015 0.000 0.876 428 D CB 1.442 42.245 40.800 0.005 0.000 1.176 428 D HN 0.886 nan 8.370 nan 0.000 0.446 429 G N 0.841 109.623 108.800 -0.030 0.000 3.189 429 G HA2 0.353 4.312 3.960 -0.001 0.000 0.225 429 G HA3 0.353 4.312 3.960 -0.001 0.000 0.225 429 G C 1.076 175.962 174.900 -0.023 0.000 1.159 429 G CA 0.099 45.175 45.100 -0.039 0.000 0.763 429 G HN 0.762 nan 8.290 nan 0.000 0.549 430 G N -0.000 108.790 108.800 -0.017 0.000 2.157 430 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.248 430 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.248 430 G C 0.288 175.180 174.900 -0.013 0.000 0.979 430 G CA 0.446 45.531 45.100 -0.025 0.000 0.650 430 G HN 1.259 nan 8.290 nan 0.000 0.529 431 I N -2.737 117.844 120.570 0.018 0.000 2.969 431 I HA 0.733 4.902 4.170 -0.001 0.000 0.307 431 I C -0.560 175.581 176.117 0.040 0.000 1.149 431 I CA -1.453 59.874 61.300 0.044 0.000 1.008 431 I CB 1.915 39.984 38.000 0.115 0.000 1.232 431 I HN -0.038 nan 8.210 nan 0.000 0.435 432 D N 2.720 123.144 120.400 0.041 0.000 2.417 432 D HA 0.034 4.673 4.640 -0.001 0.000 0.250 432 D C 0.891 177.211 176.300 0.032 0.000 1.166 432 D CA 0.010 54.028 54.000 0.030 0.000 0.881 432 D CB 1.374 42.190 40.800 0.027 0.000 1.164 432 D HN 0.627 nan 8.370 nan 0.000 0.467 433 K N 2.790 123.202 120.400 0.021 0.000 2.520 433 K HA -0.134 4.185 4.320 -0.001 0.000 0.197 433 K C 0.765 177.370 176.600 0.008 0.000 1.044 433 K CA 1.532 57.827 56.287 0.014 0.000 0.938 433 K CB 0.165 32.672 32.500 0.011 0.000 0.767 433 K HN 0.447 nan 8.250 nan 0.000 0.481 434 K N -2.447 117.960 120.400 0.012 0.000 2.380 434 K HA 0.060 4.379 4.320 -0.001 0.000 0.200 434 K C 1.694 178.301 176.600 0.011 0.000 1.201 434 K CA 0.934 57.225 56.287 0.007 0.000 0.916 434 K CB 0.553 33.058 32.500 0.008 0.000 1.187 434 K HN 0.247 nan 8.250 nan 0.000 0.498 435 T N -0.690 113.880 114.554 0.025 0.000 3.067 435 T HA 0.062 4.412 4.350 -0.001 0.000 0.257 435 T C 0.616 175.357 174.700 0.069 0.000 1.105 435 T CA 0.113 62.237 62.100 0.039 0.000 1.104 435 T CB 0.071 68.964 68.868 0.041 0.000 0.925 435 T HN -0.040 nan 8.240 nan 0.000 0.498 436 K N 0.218 120.666 120.400 0.080 0.000 3.341 436 K HA -0.114 4.205 4.320 -0.001 0.000 0.305 436 K C -0.440 176.289 176.600 0.215 0.000 1.270 436 K CA 0.890 57.278 56.287 0.167 0.000 0.897 436 K CB -1.965 30.637 32.500 0.169 0.000 1.264 436 K HN 0.554 nan 8.250 nan 0.000 0.468 437 E N 0.459 120.732 120.200 0.123 0.000 2.283 437 E HA 0.306 4.655 4.350 -0.001 0.000 0.271 437 E C 0.350 176.985 176.600 0.057 0.000 1.031 437 E CA -0.823 55.632 56.400 0.092 0.000 0.868 437 E CB 1.212 30.950 29.700 0.063 0.000 1.094 437 E HN -0.094 nan 8.360 nan 0.000 0.401 438 V N 1.989 121.922 119.914 0.032 0.000 2.617 438 V HA -0.051 4.068 4.120 -0.001 0.000 0.304 438 V C 0.250 176.333 176.094 -0.018 0.000 1.040 438 V CA 0.196 62.492 62.300 -0.006 0.000 1.149 438 V CB 0.720 32.526 31.823 -0.028 0.000 0.914 438 V HN 0.317 nan 8.190 nan 0.000 0.487 439 V N 6.289 126.183 119.914 -0.034 0.000 2.294 439 V HA 0.223 4.342 4.120 -0.001 0.000 0.272 439 V C 0.469 176.508 176.094 -0.092 0.000 1.027 439 V CA -0.643 61.630 62.300 -0.046 0.000 0.823 439 V CB 0.886 32.690 31.823 -0.032 0.000 1.030 439 V HN 0.943 nan 8.190 nan 0.000 0.457 440 E N 3.583 123.719 120.200 -0.106 0.000 2.467 440 E HA -0.027 4.322 4.350 -0.001 0.000 0.264 440 E C 0.056 176.488 176.600 -0.280 0.000 1.020 440 E CA 0.222 56.522 56.400 -0.167 0.000 0.945 440 E CB 0.164 29.788 29.700 -0.126 0.000 0.942 440 E HN 0.668 nan 8.360 nan 0.000 0.449 441 D N 2.127 122.235 120.400 -0.486 0.000 2.692 441 D HA -0.181 4.458 4.640 -0.001 0.000 0.233 441 D C -0.581 175.175 176.300 -0.907 0.000 1.172 441 D CA 1.159 54.478 54.000 -1.135 0.000 0.636 441 D CB -0.716 39.597 40.800 -0.812 0.000 1.028 441 D HN 0.305 nan 8.370 nan 0.000 0.419 442 Q N -0.689 118.868 119.800 -0.406 0.000 2.387 442 Q HA 0.485 4.824 4.340 -0.001 0.000 0.273 442 Q C 0.068 176.191 176.000 0.204 0.000 1.089 442 Q CA -0.493 55.283 55.803 -0.044 0.000 0.824 442 Q CB 1.849 30.566 28.738 -0.035 0.000 1.367 442 Q HN -0.040 nan 8.270 nan 0.000 0.443 443 T N 1.356 116.075 114.554 0.275 0.000 2.743 443 T HA 0.230 4.579 4.350 -0.001 0.000 0.293 443 T C 0.179 175.000 174.700 0.202 0.000 0.945 443 T CA 0.015 62.310 62.100 0.324 0.000 1.030 443 T CB 0.663 69.695 68.868 0.275 0.000 0.912 443 T HN 0.494 nan 8.240 nan 0.000 0.483 444 S N 2.401 118.201 115.700 0.167 0.000 2.584 444 S HA 0.418 4.887 4.470 -0.001 0.000 0.273 444 S C 1.680 176.316 174.600 0.061 0.000 1.311 444 S CA -0.393 57.833 58.200 0.044 0.000 1.034 444 S CB 0.839 64.006 63.200 -0.056 0.000 0.939 444 S HN 0.828 nan 8.310 nan 0.000 0.513 445 G N 3.069 111.868 108.800 -0.001 0.000 2.598 445 G HA2 0.083 4.042 3.960 -0.001 0.000 0.215 445 G HA3 0.083 4.042 3.960 -0.001 0.000 0.215 445 G C 0.462 175.310 174.900 -0.086 0.000 1.131 445 G CA 0.083 45.187 45.100 0.006 0.000 0.785 445 G HN 0.658 nan 8.290 nan 0.000 0.539 446 I N 1.918 122.353 120.570 -0.225 0.000 2.379 446 I HA 0.253 4.423 4.170 -0.001 0.000 0.290 446 I C 1.215 177.083 176.117 -0.414 0.000 1.063 446 I CA -0.154 60.932 61.300 -0.357 0.000 1.351 446 I CB 0.761 38.426 38.000 -0.559 0.000 1.410 446 I HN 0.023 nan 8.210 nan 0.000 0.505 447 G N 6.047 114.673 108.800 -0.290 0.000 3.519 447 G HA2 0.362 4.321 3.960 -0.001 0.000 0.269 447 G HA3 0.362 4.321 3.960 -0.001 0.000 0.269 447 G C 0.173 175.100 174.900 0.045 0.000 1.028 447 G CA 0.051 44.944 45.100 -0.345 0.000 0.809 447 G HN 0.469 nan 8.290 nan 0.000 0.521 448 V N -1.936 118.006 119.914 0.046 0.000 2.667 448 V HA 0.852 4.971 4.120 -0.001 0.000 0.308 448 V C -0.697 175.473 176.094 0.125 0.000 1.048 448 V CA -1.182 61.267 62.300 0.248 0.000 0.928 448 V CB 2.048 34.016 31.823 0.242 0.000 1.004 448 V HN -0.137 nan 8.190 nan 0.000 0.444 449 V N 4.939 124.887 119.914 0.056 0.000 2.540 449 V HA 0.553 4.673 4.120 -0.001 0.000 0.302 449 V C -0.287 175.886 176.094 0.131 0.000 1.035 449 V CA -0.431 61.888 62.300 0.032 0.000 0.873 449 V CB 1.507 33.274 31.823 -0.094 0.000 0.992 449 V HN 0.845 nan 8.190 nan 0.000 0.428 450 L N 5.315 126.603 121.223 0.109 0.000 2.317 450 L HA 0.613 4.952 4.340 -0.001 0.000 0.281 450 L C 0.011 176.864 176.870 -0.029 0.000 1.024 450 L CA -0.702 54.150 54.840 0.019 0.000 0.810 450 L CB 1.566 43.621 42.059 -0.005 0.000 1.240 450 L HN 0.585 nan 8.230 nan 0.000 0.427 451 L N 0.000 121.117 121.223 -0.176 0.000 2.949 451 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 451 L CA 0.000 54.673 54.840 -0.278 0.000 0.813 451 L CB 0.000 41.754 42.059 -0.508 0.000 0.961 451 L HN 0.000 nan 8.230 nan 0.000 0.502