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 1rjg_1_A DATA FIRST_RESID 8 DATA SEQUENCE TDYDALSCKL AAISVGYLPS SGLQRLSVDL SKKYTEWHRS YLITLKKFSR DATA SEQUENCE RAFGKVDKAM RSSFPVMNYG TYLRTVGIDA AILEFLVANE KVQVVNLGCG DATA SEQUENCE SDLRMLPLLQ MFPHLAYVDI DYNESVELKN SILRESEILR ISLGLSKEDT DATA SEQUENCE AKSPFLIDQG RYKLAACDLN DITETTRLLD VCTKREIPTI VISECLLCYM DATA SEQUENCE HNNESQLLIN TIMSKFSHGL WISYDPIXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX KEKYASRWSA APNVIVNDMW EIFNAQIPES ERKRLRSLQF DATA SEQUENCE LDELEELKVM QTHYILMKAQ WHHH 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.790 174.700 0.150 0.000 1.109 8 T CA 0.000 62.161 62.100 0.101 0.000 1.349 8 T CB 0.000 68.990 68.868 0.203 0.000 0.612 9 D N 0.755 121.211 120.400 0.093 0.000 2.224 9 D HA 0.027 4.669 4.640 0.004 0.000 0.205 9 D C 1.475 177.963 176.300 0.313 0.000 0.965 9 D CA 0.878 54.987 54.000 0.180 0.000 0.852 9 D CB -0.388 40.507 40.800 0.159 0.000 0.947 9 D HN 0.718 nan 8.370 nan 0.000 0.494 10 Y N -0.079 120.275 120.300 0.090 0.000 2.373 10 Y HA -0.086 4.466 4.550 0.004 0.000 0.293 10 Y C 1.905 177.843 175.900 0.064 0.000 1.129 10 Y CA 0.328 58.474 58.100 0.077 0.000 1.226 10 Y CB 0.147 38.650 38.460 0.071 0.000 1.000 10 Y HN 0.017 nan 8.280 nan 0.000 0.549 11 D N 0.365 120.903 120.400 0.230 0.000 2.178 11 D HA -0.115 4.527 4.640 0.004 0.000 0.202 11 D C 2.141 178.509 176.300 0.114 0.000 0.974 11 D CA 0.995 55.086 54.000 0.151 0.000 0.841 11 D CB 0.040 40.926 40.800 0.143 0.000 0.953 11 D HN 0.348 nan 8.370 nan 0.000 0.478 12 A N 0.651 123.547 122.820 0.126 0.000 1.929 12 A HA -0.088 4.234 4.320 0.004 0.000 0.216 12 A C 2.092 179.706 177.584 0.050 0.000 1.176 12 A CA 0.657 52.742 52.037 0.080 0.000 0.628 12 A CB -0.341 18.716 19.000 0.095 0.000 0.816 12 A HN 0.213 nan 8.150 nan 0.000 0.444 13 L N -0.526 120.740 121.223 0.073 0.000 2.209 13 L HA 0.067 4.409 4.340 0.004 0.000 0.207 13 L C 2.304 179.185 176.870 0.018 0.000 1.094 13 L CA 2.152 57.013 54.840 0.035 0.000 0.790 13 L CB -0.430 41.657 42.059 0.045 0.000 0.932 13 L HN 0.237 nan 8.230 nan 0.000 0.447 14 S N -1.481 114.239 115.700 0.033 0.000 2.371 14 S HA -0.168 4.304 4.470 0.004 0.000 0.224 14 S C 2.064 176.663 174.600 -0.001 0.000 1.029 14 S CA 1.290 59.496 58.200 0.010 0.000 0.978 14 S CB -0.738 62.479 63.200 0.028 0.000 0.833 14 S HN 0.587 nan 8.310 nan 0.000 0.466 15 C N 1.438 120.741 119.300 0.005 0.000 2.429 15 C HA 0.013 4.475 4.460 0.004 0.000 0.277 15 C C 2.708 177.677 174.990 -0.035 0.000 1.262 15 C CA 0.863 59.872 59.018 -0.015 0.000 1.733 15 C CB -0.806 26.924 27.740 -0.018 0.000 2.010 15 C HN 0.486 nan 8.230 nan 0.000 0.483 16 K N 0.439 120.810 120.400 -0.050 0.000 2.211 16 K HA 0.042 4.365 4.320 0.004 0.000 0.203 16 K C 1.649 178.173 176.600 -0.127 0.000 1.050 16 K CA 1.090 57.315 56.287 -0.104 0.000 0.945 16 K CB -0.222 32.186 32.500 -0.154 0.000 0.732 16 K HN 0.447 nan 8.250 nan 0.000 0.451 17 L N -0.838 120.341 121.223 -0.073 0.000 2.341 17 L HA 0.077 4.419 4.340 0.004 0.000 0.214 17 L C 2.093 178.960 176.870 -0.004 0.000 1.115 17 L CA 0.707 55.525 54.840 -0.038 0.000 0.820 17 L CB -0.191 41.865 42.059 -0.005 0.000 0.944 17 L HN 0.145 nan 8.230 nan 0.000 0.452 18 A N -0.114 122.704 122.820 -0.003 0.000 2.016 18 A HA 0.049 4.372 4.320 0.004 0.000 0.217 18 A C 2.453 180.076 177.584 0.066 0.000 1.162 18 A CA 1.258 53.306 52.037 0.019 0.000 0.662 18 A CB -0.349 18.652 19.000 0.002 0.000 0.812 18 A HN 0.331 nan 8.150 nan 0.000 0.450 19 A N -0.078 122.776 122.820 0.056 0.000 1.930 19 A HA 0.077 4.399 4.320 0.004 0.000 0.215 19 A C 2.014 179.704 177.584 0.177 0.000 1.176 19 A CA 1.213 53.333 52.037 0.138 0.000 0.632 19 A CB -0.464 18.576 19.000 0.068 0.000 0.819 19 A HN 0.442 nan 8.150 nan 0.000 0.445 20 I N -0.841 119.788 120.570 0.098 0.000 2.353 20 I HA -0.167 4.006 4.170 0.004 0.000 0.248 20 I C 2.770 178.935 176.117 0.080 0.000 1.119 20 I CA 1.295 62.655 61.300 0.100 0.000 1.417 20 I CB -0.105 37.940 38.000 0.074 0.000 1.078 20 I HN 0.375 nan 8.210 nan 0.000 0.421 21 S N 0.328 116.068 115.700 0.068 0.000 2.368 21 S HA -0.121 4.351 4.470 0.004 0.000 0.224 21 S C 2.087 176.714 174.600 0.044 0.000 1.029 21 S CA 1.279 59.509 58.200 0.050 0.000 0.988 21 S CB -0.137 63.087 63.200 0.039 0.000 0.838 21 S HN 0.215 nan 8.310 nan 0.000 0.462 22 V N 0.292 120.250 119.914 0.073 0.000 2.358 22 V HA 0.162 4.285 4.120 0.004 0.000 0.246 22 V C 2.074 178.133 176.094 -0.059 0.000 1.047 22 V CA 1.597 63.918 62.300 0.034 0.000 1.035 22 V CB -0.575 31.330 31.823 0.137 0.000 0.658 22 V HN 0.765 nan 8.190 nan 0.000 0.452 23 G N -2.940 105.840 108.800 -0.034 0.000 2.485 23 G HA2 -0.222 3.740 3.960 0.004 0.000 0.181 23 G HA3 -0.222 3.740 3.960 0.004 0.000 0.181 23 G C 0.580 175.420 174.900 -0.101 0.000 0.999 23 G CA 0.200 45.248 45.100 -0.086 0.000 0.721 23 G HN 0.323 nan 8.290 nan 0.000 0.486 24 Y N 0.580 120.844 120.300 -0.059 0.000 2.102 24 Y HA 0.087 4.640 4.550 0.004 0.000 0.280 24 Y C 1.778 177.709 175.900 0.051 0.000 1.178 24 Y CA 1.800 59.843 58.100 -0.094 0.000 1.146 24 Y CB -0.137 38.270 38.460 -0.089 0.000 0.968 24 Y HN 0.268 nan 8.280 nan 0.000 0.504 25 L N 0.666 122.022 121.223 0.220 0.000 2.333 25 L HA 0.412 4.754 4.340 0.004 0.000 0.269 25 L C -2.499 174.404 176.870 0.054 0.000 1.010 25 L CA -2.356 52.548 54.840 0.108 0.000 0.818 25 L CB 1.979 44.105 42.059 0.112 0.000 1.306 25 L HN -0.226 nan 8.230 nan 0.000 0.430 26 P HA 0.094 nan 4.420 nan 0.000 0.286 26 P C -0.782 176.444 177.300 -0.124 0.000 1.269 26 P CA -0.406 62.519 63.100 -0.292 0.000 0.787 26 P CB 1.659 33.036 31.700 -0.538 0.000 0.920 27 S N 1.772 117.430 115.700 -0.071 0.000 2.448 27 S HA 0.138 4.611 4.470 0.004 0.000 0.279 27 S C 1.452 176.024 174.600 -0.047 0.000 1.195 27 S CA -0.205 57.998 58.200 0.005 0.000 1.051 27 S CB -0.235 63.039 63.200 0.124 0.000 0.948 27 S HN 0.447 nan 8.310 nan 0.000 0.493 28 S N 3.917 119.595 115.700 -0.038 0.000 2.481 28 S HA 0.050 4.522 4.470 0.004 0.000 0.231 28 S C 1.752 176.338 174.600 -0.023 0.000 0.996 28 S CA 0.554 58.730 58.200 -0.040 0.000 0.942 28 S CB -0.353 62.825 63.200 -0.036 0.000 0.768 28 S HN 0.780 nan 8.310 nan 0.000 0.520 29 G N 1.961 110.756 108.800 -0.008 0.000 2.408 29 G HA2 0.156 4.118 3.960 0.004 0.000 0.213 29 G HA3 0.156 4.118 3.960 0.004 0.000 0.213 29 G C 1.390 176.289 174.900 -0.002 0.000 1.177 29 G CA 0.532 45.632 45.100 -0.001 0.000 0.802 29 G HN 0.479 nan 8.290 nan 0.000 0.533 30 L N -0.343 120.878 121.223 -0.004 0.000 2.102 30 L HA 0.075 4.417 4.340 0.004 0.000 0.202 30 L C 2.952 179.809 176.870 -0.023 0.000 1.076 30 L CA 0.707 55.537 54.840 -0.017 0.000 0.761 30 L CB -0.506 41.528 42.059 -0.041 0.000 0.921 30 L HN 0.183 nan 8.230 nan 0.000 0.444 31 Q N 0.555 120.330 119.800 -0.042 0.000 2.378 31 Q HA -0.024 4.318 4.340 0.004 0.000 0.205 31 Q C -0.087 175.911 176.000 -0.003 0.000 0.954 31 Q CA 0.101 55.883 55.803 -0.034 0.000 0.901 31 Q CB 0.214 28.894 28.738 -0.096 0.000 0.981 31 Q HN 0.309 nan 8.270 nan 0.000 0.483 32 R N 0.055 120.548 120.500 -0.012 0.000 3.332 32 R HA -0.159 4.183 4.340 0.004 0.000 0.263 32 R C -1.138 175.153 176.300 -0.016 0.000 1.053 32 R CA 0.178 56.274 56.100 -0.007 0.000 0.705 32 R CB -2.500 27.808 30.300 0.014 0.000 1.166 32 R HN 0.177 nan 8.270 nan 0.000 0.427 33 L N 0.821 122.025 121.223 -0.031 0.000 2.295 33 L HA 0.384 4.727 4.340 0.004 0.000 0.285 33 L C 1.266 178.115 176.870 -0.035 0.000 1.035 33 L CA -0.645 54.177 54.840 -0.030 0.000 0.806 33 L CB 1.724 43.753 42.059 -0.050 0.000 1.214 33 L HN 0.272 nan 8.230 nan 0.000 0.426 34 S N 1.824 117.504 115.700 -0.032 0.000 2.617 34 S HA 0.147 4.619 4.470 0.004 0.000 0.255 34 S C 1.216 175.792 174.600 -0.039 0.000 1.318 34 S CA -0.825 57.354 58.200 -0.035 0.000 0.978 34 S CB 1.014 64.193 63.200 -0.035 0.000 0.961 34 S HN 0.323 nan 8.310 nan 0.000 0.582 35 V N 1.051 120.941 119.914 -0.039 0.000 2.515 35 V HA -0.144 3.978 4.120 0.004 0.000 0.250 35 V C 2.427 178.489 176.094 -0.053 0.000 1.058 35 V CA 2.371 64.646 62.300 -0.042 0.000 1.064 35 V CB -1.372 30.429 31.823 -0.037 0.000 0.675 35 V HN 1.039 nan 8.190 nan 0.000 0.461 36 D N 0.122 120.490 120.400 -0.054 0.000 2.097 36 D HA -0.155 4.487 4.640 0.004 0.000 0.197 36 D C 1.921 178.161 176.300 -0.100 0.000 0.984 36 D CA 1.387 55.345 54.000 -0.070 0.000 0.826 36 D CB -0.158 40.610 40.800 -0.053 0.000 0.973 36 D HN 0.380 nan 8.370 nan 0.000 0.460 37 L N -0.107 121.073 121.223 -0.072 0.000 2.492 37 L HA 0.089 4.431 4.340 0.004 0.000 0.223 37 L C 1.948 178.788 176.870 -0.051 0.000 1.132 37 L CA 0.276 55.075 54.840 -0.067 0.000 0.850 37 L CB 0.015 42.082 42.059 0.012 0.000 0.966 37 L HN 0.073 nan 8.230 nan 0.000 0.454 38 S N -0.611 115.059 115.700 -0.050 0.000 2.458 38 S HA -0.078 4.394 4.470 0.004 0.000 0.223 38 S C 1.870 176.453 174.600 -0.027 0.000 1.019 38 S CA 0.492 58.678 58.200 -0.023 0.000 0.937 38 S CB 0.214 63.389 63.200 -0.041 0.000 0.788 38 S HN 0.278 nan 8.310 nan 0.000 0.511 39 K N 1.408 121.755 120.400 -0.089 0.000 2.217 39 K HA 0.049 4.372 4.320 0.004 0.000 0.202 39 K C 1.741 178.200 176.600 -0.235 0.000 1.051 39 K CA 0.832 57.048 56.287 -0.119 0.000 0.952 39 K CB 0.138 32.569 32.500 -0.114 0.000 0.736 39 K HN 0.067 nan 8.250 nan 0.000 0.453 40 K N -0.625 119.534 120.400 -0.402 0.000 2.186 40 K HA -0.115 4.207 4.320 0.004 0.000 0.202 40 K C 1.929 177.991 176.600 -0.896 0.000 1.052 40 K CA 0.795 56.509 56.287 -0.956 0.000 0.965 40 K CB -0.211 31.451 32.500 -1.397 0.000 0.746 40 K HN 0.217 nan 8.250 nan 0.000 0.457 41 Y N 2.499 122.565 120.300 -0.391 0.000 2.181 41 Y HA -0.222 4.331 4.550 0.004 0.000 0.288 41 Y C 2.208 178.212 175.900 0.172 0.000 1.146 41 Y CA 1.763 59.900 58.100 0.062 0.000 1.164 41 Y CB -0.090 38.441 38.460 0.118 0.000 0.982 41 Y HN -0.038 nan 8.280 nan 0.000 0.515 42 T N -0.215 114.460 114.554 0.201 0.000 2.896 42 T HA -0.114 4.238 4.350 0.004 0.000 0.263 42 T C 1.459 176.200 174.700 0.068 0.000 1.050 42 T CA 1.535 63.728 62.100 0.154 0.000 1.140 42 T CB -0.119 68.811 68.868 0.103 0.000 0.877 42 T HN 0.416 nan 8.240 nan 0.000 0.457 43 E N -0.512 119.654 120.200 -0.058 0.000 2.435 43 E HA -0.029 4.324 4.350 0.004 0.000 0.195 43 E C 1.557 178.166 176.600 0.015 0.000 1.029 43 E CA 0.257 56.616 56.400 -0.068 0.000 0.865 43 E CB 0.113 29.711 29.700 -0.171 0.000 0.833 43 E HN 0.524 nan 8.360 nan 0.000 0.510 44 W N -0.157 121.117 121.300 -0.043 0.000 2.539 44 W HA 0.032 4.695 4.660 0.004 0.000 0.281 44 W C 1.696 178.123 176.519 -0.154 0.000 1.220 44 W CA 0.724 57.989 57.345 -0.134 0.000 1.332 44 W CB -0.735 28.567 29.460 -0.264 0.000 1.095 44 W HN 0.262 nan 8.180 nan 0.000 0.571 45 H N -0.720 118.420 119.070 0.116 0.000 2.395 45 H HA 0.007 4.565 4.556 0.004 0.000 0.299 45 H C 2.233 177.630 175.328 0.115 0.000 1.070 45 H CA 1.720 57.792 56.048 0.040 0.000 1.356 45 H CB 0.087 29.801 29.762 -0.080 0.000 1.401 45 H HN -0.086 nan 8.280 nan 0.000 0.524 46 R N -0.550 120.079 120.500 0.215 0.000 2.153 46 R HA -0.012 4.330 4.340 0.004 0.000 0.218 46 R C 2.266 178.664 176.300 0.162 0.000 1.072 46 R CA 0.973 57.174 56.100 0.167 0.000 0.990 46 R CB 0.036 30.406 30.300 0.117 0.000 0.889 46 R HN 0.108 nan 8.270 nan 0.000 0.452 47 S N -0.337 115.461 115.700 0.165 0.000 2.461 47 S HA -0.083 4.389 4.470 0.004 0.000 0.228 47 S C 1.485 176.177 174.600 0.153 0.000 1.005 47 S CA 0.433 58.718 58.200 0.142 0.000 0.942 47 S CB -0.039 63.247 63.200 0.144 0.000 0.776 47 S HN 0.399 nan 8.310 nan 0.000 0.514 48 Y N 0.819 121.162 120.300 0.072 0.000 2.337 48 Y HA 0.104 4.657 4.550 0.004 0.000 0.293 48 Y C 1.838 177.793 175.900 0.091 0.000 1.123 48 Y CA 1.048 59.181 58.100 0.055 0.000 1.201 48 Y CB -0.040 38.427 38.460 0.012 0.000 1.011 48 Y HN 0.333 nan 8.280 nan 0.000 0.545 49 L N -0.127 121.272 121.223 0.294 0.000 2.095 49 L HA -0.060 4.282 4.340 0.004 0.000 0.204 49 L C 1.926 178.968 176.870 0.287 0.000 1.080 49 L CA 1.593 56.603 54.840 0.283 0.000 0.759 49 L CB -0.605 41.600 42.059 0.243 0.000 0.914 49 L HN 0.243 nan 8.230 nan 0.000 0.439 50 I N -0.869 119.810 120.570 0.183 0.000 2.315 50 I HA -0.242 3.930 4.170 0.004 0.000 0.248 50 I C 1.932 178.045 176.117 -0.006 0.000 1.117 50 I CA 1.488 62.834 61.300 0.076 0.000 1.404 50 I CB -0.323 37.710 38.000 0.055 0.000 1.071 50 I HN 0.243 nan 8.210 nan 0.000 0.419 51 T N 0.716 115.279 114.554 0.015 0.000 2.995 51 T HA -0.082 4.271 4.350 0.004 0.000 0.269 51 T C 1.761 176.496 174.700 0.058 0.000 1.091 51 T CA 0.649 62.755 62.100 0.012 0.000 1.128 51 T CB -0.114 68.746 68.868 -0.012 0.000 0.891 51 T HN 0.158 nan 8.240 nan 0.000 0.492 52 L N 1.358 122.599 121.223 0.030 0.000 2.201 52 L HA 0.130 4.473 4.340 0.004 0.000 0.212 52 L C 2.228 179.155 176.870 0.095 0.000 1.105 52 L CA 1.657 56.546 54.840 0.083 0.000 0.775 52 L CB -0.390 41.740 42.059 0.119 0.000 0.913 52 L HN 0.036 nan 8.230 nan 0.000 0.440 53 K N -0.761 119.606 120.400 -0.054 0.000 2.148 53 K HA -0.164 4.158 4.320 0.004 0.000 0.204 53 K C 2.007 178.482 176.600 -0.209 0.000 1.050 53 K CA 1.102 57.186 56.287 -0.338 0.000 0.942 53 K CB 0.098 32.073 32.500 -0.875 0.000 0.724 53 K HN 0.341 nan 8.250 nan 0.000 0.446 54 K N -0.346 119.952 120.400 -0.170 0.000 1.984 54 K HA -0.107 4.216 4.320 0.004 0.000 0.209 54 K C 1.973 178.414 176.600 -0.264 0.000 1.046 54 K CA 1.492 57.618 56.287 -0.268 0.000 0.934 54 K CB -0.208 32.045 32.500 -0.412 0.000 0.717 54 K HN 0.102 nan 8.250 nan 0.000 0.438 55 F N 0.496 120.409 119.950 -0.061 0.000 2.456 55 F HA 0.016 4.546 4.527 0.004 0.000 0.298 55 F C 0.989 176.784 175.800 -0.008 0.000 1.104 55 F CA 0.251 58.231 58.000 -0.033 0.000 1.435 55 F CB 0.424 39.403 39.000 -0.034 0.000 1.078 55 F HN -0.154 nan 8.300 nan 0.000 0.546 56 S N -0.506 115.286 115.700 0.153 0.000 2.545 56 S HA 0.218 4.690 4.470 0.004 0.000 0.259 56 S C 0.437 175.106 174.600 0.115 0.000 1.092 56 S CA -0.791 57.486 58.200 0.128 0.000 1.054 56 S CB 0.743 64.038 63.200 0.158 0.000 1.146 56 S HN 0.149 nan 8.310 nan 0.000 0.447 57 R N 3.293 123.846 120.500 0.088 0.000 2.193 57 R HA 0.160 4.502 4.340 0.004 0.000 0.213 57 R C 1.947 178.352 176.300 0.175 0.000 1.055 57 R CA 0.364 56.532 56.100 0.113 0.000 0.995 57 R CB -0.107 30.224 30.300 0.051 0.000 0.893 57 R HN 0.655 nan 8.270 nan 0.000 0.459 58 R N 0.065 120.651 120.500 0.144 0.000 2.075 58 R HA 0.004 4.346 4.340 0.004 0.000 0.226 58 R C 1.907 178.306 176.300 0.165 0.000 1.114 58 R CA 1.264 57.451 56.100 0.145 0.000 0.972 58 R CB -0.144 30.235 30.300 0.132 0.000 0.869 58 R HN 0.189 nan 8.270 nan 0.000 0.437 59 A N 0.205 123.127 122.820 0.170 0.000 1.969 59 A HA -0.172 4.150 4.320 0.004 0.000 0.218 59 A C 1.883 179.431 177.584 -0.059 0.000 1.169 59 A CA 0.944 53.013 52.037 0.053 0.000 0.635 59 A CB -0.628 18.376 19.000 0.007 0.000 0.810 59 A HN 0.471 nan 8.150 nan 0.000 0.445 60 F N 1.030 120.944 119.950 -0.060 0.000 2.186 60 F HA 0.055 4.584 4.527 0.004 0.000 0.299 60 F C 2.210 177.999 175.800 -0.019 0.000 1.090 60 F CA 1.338 59.310 58.000 -0.045 0.000 1.307 60 F CB -0.516 38.475 39.000 -0.014 0.000 1.019 60 F HN 0.196 nan 8.300 nan 0.000 0.489 61 G N 0.133 108.961 108.800 0.047 0.000 2.422 61 G HA2 -0.211 3.752 3.960 0.004 0.000 0.218 61 G HA3 -0.211 3.752 3.960 0.004 0.000 0.218 61 G C 1.684 176.545 174.900 -0.065 0.000 1.140 61 G CA 0.665 45.753 45.100 -0.020 0.000 0.775 61 G HN 0.344 nan 8.290 nan 0.000 0.545 62 K N -0.105 120.286 120.400 -0.014 0.000 2.076 62 K HA 0.079 4.402 4.320 0.004 0.000 0.204 62 K C 2.436 179.016 176.600 -0.033 0.000 1.051 62 K CA 0.758 57.066 56.287 0.034 0.000 0.949 62 K CB -0.096 32.520 32.500 0.193 0.000 0.726 62 K HN 0.184 nan 8.250 nan 0.000 0.443 63 V N 1.468 121.301 119.914 -0.135 0.000 2.719 63 V HA -0.168 3.955 4.120 0.004 0.000 0.252 63 V C 1.668 177.636 176.094 -0.209 0.000 1.065 63 V CA 1.714 63.922 62.300 -0.154 0.000 1.086 63 V CB -0.302 31.401 31.823 -0.200 0.000 0.700 63 V HN 0.277 nan 8.190 nan 0.000 0.467 64 D N 0.132 120.316 120.400 -0.360 0.000 2.162 64 D HA -0.085 4.557 4.640 0.004 0.000 0.203 64 D C 2.212 178.392 176.300 -0.200 0.000 0.967 64 D CA 1.037 54.803 54.000 -0.391 0.000 0.840 64 D CB 0.066 40.425 40.800 -0.735 0.000 0.972 64 D HN 0.311 nan 8.370 nan 0.000 0.482 65 K N -0.274 120.038 120.400 -0.148 0.000 2.167 65 K HA 0.142 4.464 4.320 0.004 0.000 0.203 65 K C 1.938 178.505 176.600 -0.055 0.000 1.052 65 K CA 0.828 57.068 56.287 -0.078 0.000 0.956 65 K CB 0.165 32.638 32.500 -0.045 0.000 0.735 65 K HN 0.044 nan 8.250 nan 0.000 0.451 66 A N 1.413 124.206 122.820 -0.045 0.000 1.975 66 A HA -0.069 4.253 4.320 0.004 0.000 0.215 66 A C 2.070 179.637 177.584 -0.029 0.000 1.170 66 A CA 0.790 52.817 52.037 -0.016 0.000 0.656 66 A CB -0.353 18.658 19.000 0.017 0.000 0.821 66 A HN 0.298 nan 8.150 nan 0.000 0.449 67 M N -0.869 118.702 119.600 -0.047 0.000 2.067 67 M HA -0.156 4.326 4.480 0.004 0.000 0.260 67 M C 2.174 178.445 176.300 -0.048 0.000 1.069 67 M CA 2.222 57.497 55.300 -0.043 0.000 1.117 67 M CB -0.129 32.439 32.600 -0.053 0.000 1.334 67 M HN 0.280 nan 8.290 nan 0.000 0.407 68 R N 0.196 120.658 120.500 -0.062 0.000 2.193 68 R HA 0.007 4.350 4.340 0.004 0.000 0.213 68 R C 2.019 178.256 176.300 -0.105 0.000 1.055 68 R CA 1.398 57.457 56.100 -0.068 0.000 0.995 68 R CB -0.028 30.236 30.300 -0.060 0.000 0.893 68 R HN 0.648 nan 8.270 nan 0.000 0.459 69 S N -1.377 114.257 115.700 -0.111 0.000 2.575 69 S HA 0.109 4.581 4.470 0.004 0.000 0.215 69 S C 0.588 175.050 174.600 -0.231 0.000 0.966 69 S CA -0.413 57.682 58.200 -0.175 0.000 0.911 69 S CB 0.299 63.439 63.200 -0.100 0.000 0.780 69 S HN 0.090 nan 8.310 nan 0.000 0.514 70 S N 1.089 116.706 115.700 -0.139 0.000 2.531 70 S HA 0.474 4.947 4.470 0.004 0.000 0.279 70 S C -0.356 174.172 174.600 -0.121 0.000 1.305 70 S CA -0.601 57.559 58.200 -0.067 0.000 1.058 70 S CB -0.291 62.901 63.200 -0.013 0.000 0.899 70 S HN 0.336 nan 8.310 nan 0.000 0.493 71 F N 4.975 124.933 119.950 0.012 0.000 2.378 71 F HA 0.364 4.893 4.527 0.004 0.000 0.319 71 F C -1.112 174.707 175.800 0.033 0.000 1.155 71 F CA -1.736 56.275 58.000 0.018 0.000 1.157 71 F CB 0.319 39.319 39.000 -0.001 0.000 1.252 71 F HN 0.449 nan 8.300 nan 0.000 0.550 72 P HA -0.155 nan 4.420 nan 0.000 0.218 72 P C 1.649 179.062 177.300 0.189 0.000 1.148 72 P CA 1.139 64.394 63.100 0.259 0.000 0.822 72 P CB 0.059 31.910 31.700 0.252 0.000 0.784 73 V N -0.768 119.209 119.914 0.104 0.000 2.343 73 V HA -0.241 3.881 4.120 0.004 0.000 0.247 73 V C 2.355 178.466 176.094 0.029 0.000 1.051 73 V CA 1.840 64.139 62.300 -0.002 0.000 1.036 73 V CB -1.128 30.652 31.823 -0.071 0.000 0.654 73 V HN 0.126 nan 8.190 nan 0.000 0.451 74 M N 0.070 119.705 119.600 0.059 0.000 2.319 74 M HA -0.080 4.402 4.480 0.004 0.000 0.265 74 M C 1.780 178.052 176.300 -0.047 0.000 1.068 74 M CA 1.178 56.493 55.300 0.024 0.000 1.118 74 M CB -0.537 32.104 32.600 0.068 0.000 1.395 74 M HN 0.402 nan 8.290 nan 0.000 0.435 75 N N -0.335 118.300 118.700 -0.107 0.000 2.416 75 N HA -0.066 4.677 4.740 0.004 0.000 0.177 75 N C 1.377 176.525 175.510 -0.603 0.000 1.036 75 N CA 1.069 53.892 53.050 -0.380 0.000 0.901 75 N CB -0.148 38.023 38.487 -0.527 0.000 0.976 75 N HN 0.374 nan 8.380 nan 0.000 0.444 76 Y N 1.224 121.251 120.300 -0.454 0.000 2.263 76 Y HA 0.034 4.586 4.550 0.004 0.000 0.292 76 Y C 2.517 178.372 175.900 -0.074 0.000 1.130 76 Y CA 1.213 59.164 58.100 -0.248 0.000 1.179 76 Y CB -0.500 37.862 38.460 -0.163 0.000 0.998 76 Y HN 0.054 nan 8.280 nan 0.000 0.532 77 G N -1.802 107.024 108.800 0.045 0.000 2.443 77 G HA2 -0.173 3.789 3.960 0.004 0.000 0.219 77 G HA3 -0.173 3.789 3.960 0.004 0.000 0.219 77 G C 1.647 176.511 174.900 -0.059 0.000 1.131 77 G CA 1.462 46.560 45.100 -0.003 0.000 0.775 77 G HN 0.312 nan 8.290 nan 0.000 0.547 78 T N -0.470 114.033 114.554 -0.085 0.000 2.942 78 T HA -0.063 4.290 4.350 0.004 0.000 0.265 78 T C 1.893 176.554 174.700 -0.064 0.000 1.062 78 T CA 0.883 62.923 62.100 -0.100 0.000 1.139 78 T CB -0.209 68.601 68.868 -0.097 0.000 0.883 78 T HN 0.403 nan 8.240 nan 0.000 0.468 79 Y N 1.750 121.951 120.300 -0.165 0.000 2.263 79 Y HA 0.073 4.625 4.550 0.004 0.000 0.292 79 Y C 1.742 177.617 175.900 -0.042 0.000 1.130 79 Y CA 1.033 59.069 58.100 -0.107 0.000 1.179 79 Y CB -0.384 37.986 38.460 -0.150 0.000 0.998 79 Y HN 0.104 nan 8.280 nan 0.000 0.532 80 L N -0.117 121.081 121.223 -0.042 0.000 2.313 80 L HA -0.022 4.321 4.340 0.004 0.000 0.214 80 L C 2.606 179.411 176.870 -0.108 0.000 1.119 80 L CA 0.923 55.726 54.840 -0.061 0.000 0.809 80 L CB -0.423 41.733 42.059 0.161 0.000 0.933 80 L HN 0.089 nan 8.230 nan 0.000 0.449 81 R N -0.271 120.132 120.500 -0.161 0.000 2.092 81 R HA -0.110 4.233 4.340 0.004 0.000 0.231 81 R C 1.994 178.116 176.300 -0.296 0.000 1.119 81 R CA 1.759 57.649 56.100 -0.351 0.000 0.970 81 R CB -0.028 29.988 30.300 -0.474 0.000 0.864 81 R HN 0.233 nan 8.270 nan 0.000 0.440 82 T N -0.047 114.374 114.554 -0.222 0.000 2.866 82 T HA -0.048 4.304 4.350 0.004 0.000 0.250 82 T C 1.689 176.289 174.700 -0.166 0.000 1.033 82 T CA 1.136 63.142 62.100 -0.157 0.000 1.145 82 T CB 0.038 68.849 68.868 -0.096 0.000 0.866 82 T HN 0.273 nan 8.240 nan 0.000 0.434 83 V N 0.359 120.108 119.914 -0.274 0.000 3.129 83 V HA 0.309 4.431 4.120 0.004 0.000 0.259 83 V C 2.289 178.280 176.094 -0.171 0.000 1.116 83 V CA 1.401 63.543 62.300 -0.262 0.000 1.127 83 V CB -1.212 30.336 31.823 -0.459 0.000 0.742 83 V HN 0.428 nan 8.190 nan 0.000 0.474 84 G N 0.587 109.299 108.800 -0.148 0.000 2.396 84 G HA2 -0.059 3.903 3.960 0.004 0.000 0.214 84 G HA3 -0.059 3.903 3.960 0.004 0.000 0.214 84 G C 1.484 176.362 174.900 -0.037 0.000 1.166 84 G CA 1.023 46.084 45.100 -0.064 0.000 0.793 84 G HN 0.511 nan 8.290 nan 0.000 0.533 85 I N 0.766 121.303 120.570 -0.054 0.000 2.202 85 I HA -0.097 4.075 4.170 0.004 0.000 0.242 85 I C 2.268 178.371 176.117 -0.023 0.000 1.091 85 I CA 1.024 62.304 61.300 -0.033 0.000 1.368 85 I CB -0.109 37.860 38.000 -0.050 0.000 1.058 85 I HN 0.036 nan 8.210 nan 0.000 0.410 86 D N 0.996 121.378 120.400 -0.029 0.000 2.182 86 D HA -0.166 4.477 4.640 0.004 0.000 0.201 86 D C 2.213 178.516 176.300 0.006 0.000 0.986 86 D CA 1.527 55.526 54.000 -0.002 0.000 0.847 86 D CB 0.005 40.800 40.800 -0.008 0.000 0.942 86 D HN 0.362 nan 8.370 nan 0.000 0.467 87 A N 0.989 123.802 122.820 -0.012 0.000 1.933 87 A HA -0.039 4.283 4.320 0.004 0.000 0.218 87 A C 2.302 179.897 177.584 0.018 0.000 1.175 87 A CA 1.974 54.012 52.037 0.002 0.000 0.628 87 A CB -0.462 18.530 19.000 -0.013 0.000 0.814 87 A HN 0.240 nan 8.150 nan 0.000 0.444 88 A N -0.298 122.528 122.820 0.010 0.000 2.014 88 A HA 0.068 4.390 4.320 0.004 0.000 0.218 88 A C 2.033 179.630 177.584 0.022 0.000 1.163 88 A CA 1.188 53.235 52.037 0.017 0.000 0.652 88 A CB -0.492 18.508 19.000 0.000 0.000 0.808 88 A HN 0.499 nan 8.150 nan 0.000 0.449 89 I N -0.703 119.870 120.570 0.006 0.000 2.286 89 I HA -0.198 3.975 4.170 0.004 0.000 0.245 89 I C 2.162 178.290 176.117 0.019 0.000 1.104 89 I CA 0.999 62.297 61.300 -0.003 0.000 1.397 89 I CB -0.302 37.696 38.000 -0.005 0.000 1.072 89 I HN 0.251 nan 8.210 nan 0.000 0.417 90 L N 0.309 121.561 121.223 0.048 0.000 2.217 90 L HA -0.121 4.221 4.340 0.004 0.000 0.211 90 L C 2.370 179.287 176.870 0.079 0.000 1.107 90 L CA 1.104 55.997 54.840 0.088 0.000 0.783 90 L CB -0.389 41.746 42.059 0.128 0.000 0.919 90 L HN 0.198 nan 8.230 nan 0.000 0.442 91 E N -0.632 119.610 120.200 0.070 0.000 2.152 91 E HA -0.202 4.150 4.350 0.004 0.000 0.192 91 E C 1.898 178.530 176.600 0.055 0.000 0.983 91 E CA 1.005 57.442 56.400 0.061 0.000 0.818 91 E CB 0.023 29.761 29.700 0.063 0.000 0.758 91 E HN 0.381 nan 8.360 nan 0.000 0.467 92 F N 0.491 120.394 119.950 -0.079 0.000 2.416 92 F HA 0.047 4.576 4.527 0.003 0.000 0.296 92 F C 1.691 177.395 175.800 -0.161 0.000 1.099 92 F CA 0.682 58.614 58.000 -0.113 0.000 1.427 92 F CB 0.335 39.257 39.000 -0.130 0.000 1.079 92 F HN -0.092 nan 8.300 nan 0.000 0.536 93 L N -1.104 120.067 121.223 -0.088 0.000 2.509 93 L HA -0.016 4.326 4.340 0.004 0.000 0.222 93 L C 1.718 178.489 176.870 -0.166 0.000 1.123 93 L CA 0.041 54.675 54.840 -0.344 0.000 0.856 93 L CB -0.086 41.388 42.059 -0.976 0.000 0.985 93 L HN -0.014 nan 8.230 nan 0.000 0.456 94 V N -0.531 119.371 119.914 -0.019 0.000 2.685 94 V HA 0.039 4.161 4.120 0.004 0.000 0.244 94 V C 2.528 178.598 176.094 -0.041 0.000 1.054 94 V CA 1.281 63.624 62.300 0.072 0.000 1.076 94 V CB 0.117 32.001 31.823 0.101 0.000 0.725 94 V HN 0.375 nan 8.190 nan 0.000 0.467 95 A N 0.188 122.930 122.820 -0.131 0.000 2.015 95 A HA -0.018 4.304 4.320 0.004 0.000 0.219 95 A C 0.938 178.364 177.584 -0.264 0.000 1.163 95 A CA 0.999 52.918 52.037 -0.197 0.000 0.646 95 A CB -0.247 18.602 19.000 -0.251 0.000 0.806 95 A HN 0.608 nan 8.150 nan 0.000 0.448 96 N N -1.006 117.502 118.700 -0.320 0.000 2.352 96 N HA 0.197 4.939 4.740 0.004 0.000 0.291 96 N C 0.175 175.579 175.510 -0.176 0.000 1.040 96 N CA 0.093 52.964 53.050 -0.299 0.000 0.864 96 N CB 1.867 40.073 38.487 -0.467 0.000 1.440 96 N HN 0.553 nan 8.380 nan 0.000 0.483 97 E N 1.636 121.771 120.200 -0.109 0.000 2.162 97 E HA -0.022 4.331 4.350 0.004 0.000 0.193 97 E C 0.079 176.680 176.600 0.002 0.000 0.953 97 E CA 0.543 56.929 56.400 -0.022 0.000 0.849 97 E CB 0.274 29.953 29.700 -0.035 0.000 0.810 97 E HN 0.195 nan 8.360 nan 0.000 0.470 98 K N 1.961 122.332 120.400 -0.049 0.000 2.183 98 K HA 0.226 4.548 4.320 0.004 0.000 0.272 98 K C -1.448 175.148 176.600 -0.006 0.000 1.113 98 K CA -0.289 55.999 56.287 0.002 0.000 0.949 98 K CB 0.897 33.382 32.500 -0.025 0.000 1.365 98 K HN -0.012 nan 8.250 nan 0.000 0.420 99 V N 3.768 123.689 119.914 0.012 0.000 2.960 99 V HA 0.440 4.563 4.120 0.004 0.000 0.315 99 V C -0.730 175.359 176.094 -0.009 0.000 1.087 99 V CA -0.955 61.345 62.300 0.001 0.000 0.982 99 V CB 1.890 33.714 31.823 0.001 0.000 1.039 99 V HN 0.736 nan 8.190 nan 0.000 0.437 100 Q N 1.225 120.987 119.800 -0.064 0.000 2.372 100 Q HA 0.866 5.208 4.340 0.004 0.000 0.273 100 Q C -1.914 173.949 176.000 -0.229 0.000 1.078 100 Q CA -0.778 54.960 55.803 -0.109 0.000 0.806 100 Q CB 2.536 31.212 28.738 -0.103 0.000 1.332 100 Q HN 0.399 nan 8.270 nan 0.000 0.435 101 V N 1.592 121.338 119.914 -0.280 0.000 2.815 101 V HA 0.521 4.643 4.120 0.004 0.000 0.314 101 V C -0.563 175.223 176.094 -0.513 0.000 1.064 101 V CA -0.766 61.253 62.300 -0.468 0.000 0.952 101 V CB 2.100 33.532 31.823 -0.652 0.000 1.020 101 V HN 0.722 nan 8.190 nan 0.000 0.439 102 V N 2.900 122.527 119.914 -0.478 0.000 2.467 102 V HA 0.290 4.412 4.120 0.004 0.000 0.260 102 V C 0.090 175.988 176.094 -0.327 0.000 0.963 102 V CA -0.655 61.438 62.300 -0.345 0.000 0.856 102 V CB 0.946 32.641 31.823 -0.214 0.000 1.087 102 V HN 0.858 nan 8.190 nan 0.000 0.467 103 N N 4.127 122.626 118.700 -0.336 0.000 2.400 103 N HA 0.165 4.907 4.740 0.004 0.000 0.278 103 N C -0.261 175.207 175.510 -0.070 0.000 1.247 103 N CA 0.142 53.093 53.050 -0.165 0.000 0.970 103 N CB 0.441 38.910 38.487 -0.030 0.000 1.312 103 N HN 0.600 nan 8.380 nan 0.000 0.488 104 L N 1.780 122.963 121.223 -0.066 0.000 2.360 104 L HA 0.240 4.583 4.340 0.004 0.000 0.276 104 L C 1.494 178.393 176.870 0.049 0.000 1.121 104 L CA -0.443 54.396 54.840 -0.001 0.000 0.845 104 L CB 0.641 42.723 42.059 0.038 0.000 1.143 104 L HN 0.611 nan 8.230 nan 0.000 0.452 105 G N 2.151 110.973 108.800 0.036 0.000 2.314 105 G HA2 -0.285 3.677 3.960 0.004 0.000 0.292 105 G HA3 -0.285 3.677 3.960 0.004 0.000 0.292 105 G C 0.920 175.870 174.900 0.082 0.000 1.059 105 G CA 0.197 45.333 45.100 0.059 0.000 0.982 105 G HN 1.022 nan 8.290 nan 0.000 0.505 106 C N -1.576 117.767 119.300 0.072 0.000 2.429 106 C HA 0.405 4.867 4.460 0.004 0.000 0.277 106 C C 2.925 177.973 174.990 0.097 0.000 1.262 106 C CA 1.328 60.405 59.018 0.098 0.000 1.733 106 C CB -1.176 26.640 27.740 0.126 0.000 2.010 106 C HN 2.511 nan 8.230 nan 0.000 0.483 107 G N 0.232 109.091 108.800 0.099 0.000 2.675 107 G HA2 -0.341 3.621 3.960 0.004 0.000 0.312 107 G HA3 -0.341 3.621 3.960 0.004 0.000 0.312 107 G C 0.869 175.831 174.900 0.103 0.000 1.186 107 G CA 0.833 46.000 45.100 0.112 0.000 0.965 107 G HN 1.138 nan 8.290 nan 0.000 0.548 108 S N 1.158 116.894 115.700 0.059 0.000 2.651 108 S HA 0.371 4.844 4.470 0.004 0.000 0.246 108 S C -0.185 174.312 174.600 -0.171 0.000 1.039 108 S CA 0.526 58.684 58.200 -0.069 0.000 1.013 108 S CB -0.017 63.153 63.200 -0.050 0.000 0.861 108 S HN 0.615 nan 8.310 nan 0.000 0.485 109 D N 1.547 121.911 120.400 -0.059 0.000 2.351 109 D HA 0.211 4.853 4.640 0.004 0.000 0.251 109 D C 0.192 176.415 176.300 -0.128 0.000 1.137 109 D CA 0.035 54.009 54.000 -0.044 0.000 0.879 109 D CB 0.767 41.591 40.800 0.040 0.000 1.181 109 D HN 0.273 nan 8.370 nan 0.000 0.448 110 L N 4.322 125.438 121.223 -0.178 0.000 3.218 110 L HA 0.266 4.609 4.340 0.004 0.000 0.279 110 L C 1.760 178.484 176.870 -0.243 0.000 1.287 110 L CA -0.318 54.319 54.840 -0.338 0.000 1.024 110 L CB 0.161 41.855 42.059 -0.609 0.000 1.409 110 L HN 0.371 nan 8.230 nan 0.000 0.580 111 R N 0.374 120.815 120.500 -0.098 0.000 2.276 111 R HA -0.031 4.311 4.340 0.004 0.000 0.203 111 R C 2.075 178.285 176.300 -0.151 0.000 1.017 111 R CA 0.654 56.756 56.100 0.003 0.000 1.010 111 R CB -0.136 30.223 30.300 0.098 0.000 0.900 111 R HN 0.412 nan 8.270 nan 0.000 0.469 112 M N 0.361 119.694 119.600 -0.445 0.000 2.296 112 M HA -0.024 4.458 4.480 0.004 0.000 0.265 112 M C 1.489 177.465 176.300 -0.539 0.000 1.064 112 M CA 1.508 56.340 55.300 -0.781 0.000 1.109 112 M CB -0.511 31.263 32.600 -1.378 0.000 1.396 112 M HN 0.200 nan 8.290 nan 0.000 0.430 113 L N 1.161 122.044 121.223 -0.567 0.000 2.005 113 L HA -0.074 4.269 4.340 0.004 0.000 0.207 113 L C -0.086 176.572 176.870 -0.353 0.000 1.072 113 L CA 1.335 55.722 54.840 -0.755 0.000 0.744 113 L CB -2.466 38.717 42.059 -1.459 0.000 0.895 113 L HN 0.231 nan 8.230 nan 0.000 0.433 114 P HA -0.143 nan 4.420 nan 0.000 0.219 114 P C 1.912 179.311 177.300 0.165 0.000 1.150 114 P CA 1.360 64.635 63.100 0.291 0.000 0.814 114 P CB 0.104 32.048 31.700 0.407 0.000 0.787 115 L N -1.294 119.994 121.223 0.109 0.000 2.217 115 L HA -0.052 4.290 4.340 0.004 0.000 0.211 115 L C 2.589 179.592 176.870 0.221 0.000 1.107 115 L CA 0.819 55.786 54.840 0.213 0.000 0.783 115 L CB -0.589 41.563 42.059 0.154 0.000 0.919 115 L HN -0.090 nan 8.230 nan 0.000 0.442 116 L N -1.188 120.071 121.223 0.060 0.000 2.179 116 L HA -0.120 4.222 4.340 0.004 0.000 0.208 116 L C 2.619 179.526 176.870 0.061 0.000 1.096 116 L CA 0.757 55.628 54.840 0.052 0.000 0.779 116 L CB -0.286 41.738 42.059 -0.058 0.000 0.922 116 L HN 0.294 nan 8.230 nan 0.000 0.443 117 Q N -0.541 119.292 119.800 0.055 0.000 2.123 117 Q HA -0.128 4.214 4.340 0.004 0.000 0.199 117 Q C 2.205 178.204 176.000 -0.003 0.000 0.966 117 Q CA 1.278 57.109 55.803 0.047 0.000 0.845 117 Q CB -0.086 28.713 28.738 0.102 0.000 0.907 117 Q HN 0.548 nan 8.270 nan 0.000 0.439 118 M N -0.365 119.217 119.600 -0.030 0.000 2.156 118 M HA -0.044 4.438 4.480 0.004 0.000 0.264 118 M C -0.012 176.019 176.300 -0.449 0.000 1.067 118 M CA 1.195 56.329 55.300 -0.277 0.000 1.131 118 M CB 0.222 32.588 32.600 -0.390 0.000 1.368 118 M HN -0.048 nan 8.290 nan 0.000 0.416 119 F N -0.256 119.722 119.950 0.046 0.000 2.325 119 F HA 0.317 4.846 4.527 0.004 0.000 0.369 119 F C -1.886 173.938 175.800 0.041 0.000 1.095 119 F CA -2.319 55.717 58.000 0.060 0.000 1.082 119 F CB 0.365 39.410 39.000 0.075 0.000 1.289 119 F HN -0.130 nan 8.300 nan 0.000 0.462 120 P HA -0.120 nan 4.420 nan 0.000 0.223 120 P C 0.597 177.822 177.300 -0.125 0.000 1.151 120 P CA 1.344 64.422 63.100 -0.036 0.000 0.787 120 P CB 0.139 31.755 31.700 -0.141 0.000 0.788 121 H N -0.868 118.272 119.070 0.118 0.000 2.550 121 H HA 0.266 4.824 4.556 0.004 0.000 0.304 121 H C -0.048 175.332 175.328 0.087 0.000 1.086 121 H CA -0.519 55.581 56.048 0.085 0.000 1.089 121 H CB -0.022 29.779 29.762 0.066 0.000 1.528 121 H HN 0.092 nan 8.280 nan 0.000 0.539 122 L N 1.447 122.776 121.223 0.176 0.000 2.294 122 L HA 0.549 4.891 4.340 0.004 0.000 0.283 122 L C -0.067 176.885 176.870 0.136 0.000 1.015 122 L CA -0.644 54.283 54.840 0.145 0.000 0.831 122 L CB 0.814 42.977 42.059 0.173 0.000 1.217 122 L HN 0.067 nan 8.230 nan 0.000 0.420 123 A N 4.609 127.494 122.820 0.107 0.000 2.304 123 A HA 0.544 4.866 4.320 0.004 0.000 0.271 123 A C -1.372 176.313 177.584 0.168 0.000 1.091 123 A CA -0.093 52.011 52.037 0.111 0.000 0.812 123 A CB 0.324 19.356 19.000 0.054 0.000 1.056 123 A HN 0.791 nan 8.150 nan 0.000 0.489 124 Y N -0.258 120.067 120.300 0.042 0.000 2.482 124 Y HA 0.479 5.032 4.550 0.004 0.000 0.334 124 Y C -1.279 174.616 175.900 -0.008 0.000 1.091 124 Y CA -0.521 57.612 58.100 0.055 0.000 1.027 124 Y CB 2.100 40.660 38.460 0.167 0.000 1.306 124 Y HN 0.521 nan 8.280 nan 0.000 0.446 125 V N 4.967 124.779 119.914 -0.171 0.000 2.525 125 V HA 0.364 4.487 4.120 0.004 0.000 0.299 125 V C -1.206 174.828 176.094 -0.100 0.000 1.034 125 V CA -0.790 61.443 62.300 -0.111 0.000 0.863 125 V CB 1.674 33.444 31.823 -0.090 0.000 0.999 125 V HN 0.662 nan 8.190 nan 0.000 0.423 126 D N 4.119 124.505 120.400 -0.022 0.000 2.168 126 D HA 0.702 5.344 4.640 0.004 0.000 0.246 126 D C -0.623 175.681 176.300 0.006 0.000 1.050 126 D CA -0.020 54.015 54.000 0.058 0.000 0.857 126 D CB 1.987 42.880 40.800 0.155 0.000 1.169 126 D HN 0.418 nan 8.370 nan 0.000 0.453 127 I N 1.948 122.523 120.570 0.008 0.000 2.534 127 I HA 0.376 4.548 4.170 0.004 0.000 0.288 127 I C -0.261 175.844 176.117 -0.021 0.000 1.077 127 I CA -0.619 60.671 61.300 -0.017 0.000 1.051 127 I CB 2.194 40.176 38.000 -0.031 0.000 1.234 127 I HN 0.131 nan 8.210 nan 0.000 0.425 128 D N 2.997 123.377 120.400 -0.032 0.000 2.825 128 D HA 0.351 4.993 4.640 0.004 0.000 0.327 128 D C -1.055 175.208 176.300 -0.062 0.000 1.277 128 D CA -0.417 53.549 54.000 -0.057 0.000 0.950 128 D CB 1.894 42.709 40.800 0.025 0.000 1.438 128 D HN 0.241 nan 8.370 nan 0.000 0.526 129 Y N 0.687 120.990 120.300 0.005 0.000 2.223 129 Y HA -0.064 4.489 4.550 0.004 0.000 0.352 129 Y C 1.806 177.699 175.900 -0.011 0.000 1.293 129 Y CA 0.194 58.289 58.100 -0.009 0.000 1.601 129 Y CB 0.346 38.795 38.460 -0.018 0.000 1.407 129 Y HN 0.364 nan 8.280 nan 0.000 0.639 130 N N 0.319 119.143 118.700 0.207 0.000 2.216 130 N HA -0.143 4.600 4.740 0.004 0.000 0.183 130 N C 1.183 176.731 175.510 0.064 0.000 1.017 130 N CA 1.280 54.382 53.050 0.086 0.000 0.861 130 N CB 0.050 38.566 38.487 0.048 0.000 0.986 130 N HN 0.542 nan 8.380 nan 0.000 0.428 131 E N -0.861 119.375 120.200 0.059 0.000 2.274 131 E HA 0.063 4.415 4.350 0.004 0.000 0.194 131 E C 1.631 178.272 176.600 0.069 0.000 0.996 131 E CA 0.525 56.947 56.400 0.036 0.000 0.840 131 E CB 0.128 29.822 29.700 -0.010 0.000 0.772 131 E HN 0.253 nan 8.360 nan 0.000 0.491 132 S N -0.591 115.175 115.700 0.111 0.000 2.371 132 S HA -0.077 4.395 4.470 0.004 0.000 0.221 132 S C 2.040 176.702 174.600 0.104 0.000 1.036 132 S CA 0.908 59.182 58.200 0.124 0.000 0.965 132 S CB -0.021 63.270 63.200 0.152 0.000 0.845 132 S HN 0.336 nan 8.310 nan 0.000 0.475 133 V N 0.247 120.212 119.914 0.084 0.000 3.306 133 V HA 0.151 4.273 4.120 0.004 0.000 0.264 133 V C 1.811 177.926 176.094 0.034 0.000 1.149 133 V CA 0.937 63.276 62.300 0.065 0.000 1.143 133 V CB -0.474 31.378 31.823 0.049 0.000 0.767 133 V HN 0.164 nan 8.190 nan 0.000 0.476 134 E N 0.562 120.776 120.200 0.023 0.000 2.107 134 E HA -0.085 4.267 4.350 0.004 0.000 0.191 134 E C 1.960 178.521 176.600 -0.065 0.000 0.982 134 E CA 1.344 57.736 56.400 -0.013 0.000 0.809 134 E CB -0.076 29.623 29.700 -0.003 0.000 0.756 134 E HN 0.596 nan 8.360 nan 0.000 0.459 135 L N 1.363 122.563 121.223 -0.039 0.000 2.179 135 L HA -0.037 4.306 4.340 0.004 0.000 0.208 135 L C 2.202 178.998 176.870 -0.124 0.000 1.096 135 L CA 1.592 56.371 54.840 -0.102 0.000 0.779 135 L CB -0.308 41.759 42.059 0.013 0.000 0.922 135 L HN -0.085 nan 8.230 nan 0.000 0.443 136 K N -0.682 119.723 120.400 0.009 0.000 2.097 136 K HA -0.210 4.112 4.320 0.004 0.000 0.205 136 K C 1.967 178.568 176.600 0.001 0.000 1.050 136 K CA 1.398 57.736 56.287 0.083 0.000 0.938 136 K CB -0.075 32.527 32.500 0.170 0.000 0.718 136 K HN 0.351 nan 8.250 nan 0.000 0.442 137 N N 0.082 118.764 118.700 -0.030 0.000 2.188 137 N HA -0.078 4.664 4.740 0.004 0.000 0.184 137 N C 1.299 176.735 175.510 -0.123 0.000 1.018 137 N CA 1.695 54.725 53.050 -0.034 0.000 0.858 137 N CB -0.019 38.459 38.487 -0.014 0.000 0.989 137 N HN 0.050 nan 8.380 nan 0.000 0.426 138 S N -0.195 115.336 115.700 -0.282 0.000 2.406 138 S HA 0.069 4.542 4.470 0.004 0.000 0.228 138 S C 1.916 176.212 174.600 -0.507 0.000 1.020 138 S CA 0.558 58.455 58.200 -0.506 0.000 0.965 138 S CB -0.099 62.469 63.200 -1.053 0.000 0.798 138 S HN 0.350 nan 8.310 nan 0.000 0.488 139 I N 1.209 121.506 120.570 -0.454 0.000 2.406 139 I HA -0.066 4.107 4.170 0.004 0.000 0.249 139 I C 1.794 177.813 176.117 -0.164 0.000 1.122 139 I CA 0.932 62.034 61.300 -0.330 0.000 1.431 139 I CB -0.214 37.406 38.000 -0.632 0.000 1.087 139 I HN 0.214 nan 8.210 nan 0.000 0.424 140 L N 0.020 121.179 121.223 -0.107 0.000 2.291 140 L HA -0.066 4.276 4.340 0.004 0.000 0.214 140 L C 2.386 179.243 176.870 -0.023 0.000 1.120 140 L CA 0.944 55.758 54.840 -0.044 0.000 0.799 140 L CB -0.398 41.652 42.059 -0.014 0.000 0.925 140 L HN 0.155 nan 8.230 nan 0.000 0.446 141 R N -0.710 119.780 120.500 -0.016 0.000 2.280 141 R HA -0.053 4.290 4.340 0.004 0.000 0.195 141 R C 1.773 178.102 176.300 0.048 0.000 0.935 141 R CA 0.265 56.375 56.100 0.016 0.000 1.033 141 R CB 0.320 30.630 30.300 0.018 0.000 0.964 141 R HN 0.173 nan 8.270 nan 0.000 0.489 142 E N 0.672 120.915 120.200 0.072 0.000 2.132 142 E HA 0.039 4.391 4.350 0.004 0.000 0.193 142 E C 0.272 176.913 176.600 0.068 0.000 0.951 142 E CA 0.355 56.828 56.400 0.121 0.000 0.843 142 E CB 0.136 30.009 29.700 0.289 0.000 0.807 142 E HN -0.050 nan 8.360 nan 0.000 0.467 143 S N 0.354 116.084 115.700 0.051 0.000 2.549 143 S HA -0.037 4.435 4.470 0.004 0.000 0.286 143 S C 1.004 175.629 174.600 0.041 0.000 1.314 143 S CA 0.224 58.449 58.200 0.041 0.000 1.062 143 S CB 0.665 63.888 63.200 0.038 0.000 0.865 143 S HN 0.373 nan 8.310 nan 0.000 0.498 144 E N 3.487 123.714 120.200 0.044 0.000 2.112 144 E HA -0.060 4.292 4.350 0.004 0.000 0.190 144 E C 1.794 178.432 176.600 0.064 0.000 0.979 144 E CA 0.872 57.298 56.400 0.044 0.000 0.814 144 E CB -0.096 29.625 29.700 0.035 0.000 0.762 144 E HN 0.861 nan 8.360 nan 0.000 0.460 145 I N 0.491 121.118 120.570 0.094 0.000 2.439 145 I HA -0.198 3.974 4.170 0.004 0.000 0.251 145 I C 1.772 178.013 176.117 0.207 0.000 1.139 145 I CA 0.786 62.185 61.300 0.164 0.000 1.438 145 I CB 0.183 38.293 38.000 0.184 0.000 1.085 145 I HN 0.189 nan 8.210 nan 0.000 0.427 146 L N -0.096 121.196 121.223 0.114 0.000 2.313 146 L HA -0.064 4.279 4.340 0.004 0.000 0.214 146 L C 2.602 179.434 176.870 -0.065 0.000 1.119 146 L CA 0.581 55.400 54.840 -0.034 0.000 0.809 146 L CB -0.562 41.472 42.059 -0.041 0.000 0.933 146 L HN 0.151 nan 8.230 nan 0.000 0.449 147 R N 0.508 121.005 120.500 -0.005 0.000 2.073 147 R HA -0.042 4.301 4.340 0.004 0.000 0.229 147 R C 2.285 178.583 176.300 -0.004 0.000 1.120 147 R CA 1.244 57.340 56.100 -0.007 0.000 0.967 147 R CB -0.115 30.194 30.300 0.014 0.000 0.862 147 R HN 0.290 nan 8.270 nan 0.000 0.436 148 I N 0.618 121.204 120.570 0.026 0.000 2.394 148 I HA -0.249 3.924 4.170 0.004 0.000 0.251 148 I C 2.436 178.572 176.117 0.031 0.000 1.136 148 I CA 1.256 62.578 61.300 0.037 0.000 1.425 148 I CB -0.178 37.860 38.000 0.062 0.000 1.079 148 I HN 0.222 nan 8.210 nan 0.000 0.425 149 S N 1.102 116.819 115.700 0.028 0.000 2.368 149 S HA -0.091 4.381 4.470 0.004 0.000 0.224 149 S C 1.886 176.409 174.600 -0.129 0.000 1.029 149 S CA 0.900 59.090 58.200 -0.017 0.000 0.988 149 S CB -0.707 62.416 63.200 -0.128 0.000 0.838 149 S HN 0.421 nan 8.310 nan 0.000 0.462 150 L N 1.115 122.236 121.223 -0.170 0.000 2.509 150 L HA 0.295 4.638 4.340 0.004 0.000 0.222 150 L C 1.695 178.531 176.870 -0.057 0.000 1.123 150 L CA 0.376 55.117 54.840 -0.164 0.000 0.856 150 L CB -0.583 41.350 42.059 -0.209 0.000 0.985 150 L HN 0.633 nan 8.230 nan 0.000 0.456 151 G N 0.981 109.762 108.800 -0.032 0.000 2.198 151 G HA2 -0.264 3.698 3.960 0.004 0.000 0.257 151 G HA3 -0.264 3.698 3.960 0.004 0.000 0.257 151 G C -0.020 174.884 174.900 0.006 0.000 1.042 151 G CA -0.089 45.008 45.100 -0.005 0.000 0.791 151 G HN 0.241 nan 8.290 nan 0.000 0.502 152 L N 0.116 121.341 121.223 0.005 0.000 2.325 152 L HA 0.702 5.044 4.340 0.004 0.000 0.279 152 L C 0.957 177.837 176.870 0.016 0.000 1.054 152 L CA -0.771 54.079 54.840 0.017 0.000 0.804 152 L CB 1.735 43.807 42.059 0.022 0.000 1.200 152 L HN 0.151 nan 8.230 nan 0.000 0.436 153 S N 0.379 116.091 115.700 0.019 0.000 2.652 153 S HA 0.164 4.637 4.470 0.004 0.000 0.270 153 S C 1.026 175.640 174.600 0.022 0.000 1.243 153 S CA -0.523 57.689 58.200 0.019 0.000 0.999 153 S CB 1.213 64.424 63.200 0.017 0.000 0.973 153 S HN 0.643 nan 8.310 nan 0.000 0.544 154 K N 0.453 120.867 120.400 0.023 0.000 2.280 154 K HA -0.037 4.285 4.320 0.004 0.000 0.202 154 K C -0.021 176.597 176.600 0.030 0.000 1.047 154 K CA 0.855 57.159 56.287 0.028 0.000 0.942 154 K CB -0.011 32.505 32.500 0.028 0.000 0.739 154 K HN 0.476 nan 8.250 nan 0.000 0.457 155 E N 0.861 121.077 120.200 0.026 0.000 2.408 155 E HA -0.049 4.304 4.350 0.004 0.000 0.259 155 E C -0.209 176.408 176.600 0.029 0.000 1.110 155 E CA 0.344 56.760 56.400 0.026 0.000 0.929 155 E CB 0.568 30.281 29.700 0.022 0.000 0.971 155 E HN 0.011 nan 8.360 nan 0.000 0.438 156 D N 1.349 121.766 120.400 0.030 0.000 3.179 156 D HA 0.020 4.663 4.640 0.004 0.000 0.267 156 D C 0.113 176.432 176.300 0.033 0.000 1.348 156 D CA 0.076 54.096 54.000 0.033 0.000 0.897 156 D CB 0.041 40.861 40.800 0.033 0.000 1.062 156 D HN 0.452 nan 8.370 nan 0.000 0.494 157 T N -1.842 112.729 114.554 0.030 0.000 2.996 157 T HA -0.001 4.351 4.350 0.004 0.000 0.271 157 T C 1.212 175.931 174.700 0.031 0.000 1.126 157 T CA 0.203 62.319 62.100 0.027 0.000 1.103 157 T CB 0.071 68.951 68.868 0.021 0.000 0.870 157 T HN 0.250 nan 8.240 nan 0.000 0.528 158 A N 2.047 124.891 122.820 0.041 0.000 2.346 158 A HA 0.456 4.778 4.320 0.004 0.000 0.255 158 A C 1.130 178.757 177.584 0.072 0.000 1.113 158 A CA -0.179 51.893 52.037 0.057 0.000 0.798 158 A CB 0.496 19.541 19.000 0.075 0.000 1.073 158 A HN 0.582 nan 8.150 nan 0.000 0.502 159 K N -0.424 120.043 120.400 0.113 0.000 3.959 159 K HA 0.318 4.640 4.320 0.004 0.000 0.251 159 K C 1.454 178.129 176.600 0.124 0.000 1.293 159 K CA 0.295 56.650 56.287 0.113 0.000 1.563 159 K CB -0.262 32.305 32.500 0.112 0.000 2.393 159 K HN 0.471 nan 8.250 nan 0.000 0.488 160 S N 1.917 117.729 115.700 0.187 0.000 2.327 160 S HA 0.051 4.523 4.470 0.004 0.000 0.157 160 S C -1.343 173.242 174.600 -0.025 0.000 1.227 160 S CA 0.208 58.460 58.200 0.087 0.000 1.907 160 S CB -0.795 62.474 63.200 0.116 0.000 0.563 160 S HN 0.365 nan 8.310 nan 0.000 0.377 161 P HA 0.152 nan 4.420 nan 0.000 0.241 161 P C -0.475 176.650 177.300 -0.290 0.000 1.191 161 P CA 0.383 63.325 63.100 -0.263 0.000 0.771 161 P CB -0.246 31.236 31.700 -0.364 0.000 0.929 162 F N 0.885 120.830 119.950 -0.010 0.000 2.494 162 F HA 0.116 4.645 4.527 0.004 0.000 0.351 162 F C 1.982 177.772 175.800 -0.016 0.000 1.205 162 F CA -0.344 57.643 58.000 -0.022 0.000 1.125 162 F CB 0.110 39.097 39.000 -0.023 0.000 1.268 162 F HN -0.243 nan 8.300 nan 0.000 0.593 163 L N 2.992 124.279 121.223 0.106 0.000 2.156 163 L HA 0.053 4.395 4.340 0.004 0.000 0.208 163 L C 0.615 177.533 176.870 0.080 0.000 1.095 163 L CA 1.073 55.955 54.840 0.071 0.000 0.770 163 L CB -0.172 41.909 42.059 0.037 0.000 0.914 163 L HN 0.424 nan 8.230 nan 0.000 0.439 164 I N -0.766 119.855 120.570 0.085 0.000 2.569 164 I HA 0.242 4.415 4.170 0.004 0.000 0.296 164 I C -0.786 175.356 176.117 0.042 0.000 1.028 164 I CA -0.246 61.097 61.300 0.072 0.000 1.082 164 I CB 2.288 40.351 38.000 0.104 0.000 1.264 164 I HN -0.189 nan 8.210 nan 0.000 0.429 165 D N 3.700 124.113 120.400 0.021 0.000 3.602 165 D HA 0.050 4.692 4.640 0.004 0.000 0.275 165 D C -0.871 175.414 176.300 -0.025 0.000 1.348 165 D CA -0.116 53.856 54.000 -0.047 0.000 0.768 165 D CB 0.536 41.272 40.800 -0.106 0.000 1.373 165 D HN 0.241 nan 8.370 nan 0.000 0.683 166 Q N 0.833 120.646 119.800 0.022 0.000 2.636 166 Q HA 0.500 4.842 4.340 0.004 0.000 0.233 166 Q C 1.014 177.036 176.000 0.036 0.000 1.143 166 Q CA 0.239 56.060 55.803 0.031 0.000 0.969 166 Q CB 0.939 29.708 28.738 0.051 0.000 1.185 166 Q HN 0.599 nan 8.270 nan 0.000 0.546 167 G N 2.840 111.645 108.800 0.008 0.000 2.889 167 G HA2 -0.400 3.562 3.960 0.004 0.000 0.308 167 G HA3 -0.400 3.562 3.960 0.004 0.000 0.308 167 G C 0.738 175.655 174.900 0.029 0.000 1.248 167 G CA 0.283 45.390 45.100 0.012 0.000 0.982 167 G HN 0.569 nan 8.290 nan 0.000 0.571 168 R N -0.245 120.292 120.500 0.062 0.000 2.317 168 R HA 0.329 4.671 4.340 0.004 0.000 0.208 168 R C 0.077 176.487 176.300 0.182 0.000 0.914 168 R CA 0.269 56.425 56.100 0.093 0.000 1.060 168 R CB 0.339 30.687 30.300 0.080 0.000 1.015 168 R HN 0.431 nan 8.270 nan 0.000 0.498 169 Y N 0.857 121.172 120.300 0.025 0.000 2.425 169 Y HA 0.356 4.908 4.550 0.004 0.000 0.344 169 Y C -1.280 174.650 175.900 0.049 0.000 0.969 169 Y CA -1.241 56.888 58.100 0.048 0.000 1.052 169 Y CB 1.419 39.873 38.460 -0.009 0.000 1.215 169 Y HN -0.296 nan 8.280 nan 0.000 0.451 170 K N 7.070 127.104 120.400 -0.609 0.000 2.668 170 K HA 0.315 4.637 4.320 0.004 0.000 0.246 170 K C -1.945 174.381 176.600 -0.457 0.000 0.976 170 K CA -0.880 55.175 56.287 -0.386 0.000 0.902 170 K CB 2.179 34.590 32.500 -0.148 0.000 1.172 170 K HN 0.537 nan 8.250 nan 0.000 0.452 171 L N 2.493 123.499 121.223 -0.362 0.000 2.334 171 L HA 0.735 5.078 4.340 0.004 0.000 0.277 171 L C -0.910 175.969 176.870 0.014 0.000 1.075 171 L CA 0.163 54.908 54.840 -0.157 0.000 0.804 171 L CB 1.386 43.419 42.059 -0.043 0.000 1.174 171 L HN 0.807 nan 8.230 nan 0.000 0.438 172 A N 3.708 126.524 122.820 -0.007 0.000 2.566 172 A HA 0.852 5.174 4.320 0.004 0.000 0.297 172 A C -1.305 176.228 177.584 -0.086 0.000 1.059 172 A CA -0.183 51.811 52.037 -0.071 0.000 0.691 172 A CB 0.990 19.929 19.000 -0.101 0.000 1.282 172 A HN 1.116 nan 8.150 nan 0.000 0.401 173 A N 0.084 122.831 122.820 -0.122 0.000 2.306 173 A HA 0.794 5.116 4.320 0.004 0.000 0.314 173 A C -0.177 177.351 177.584 -0.093 0.000 1.164 173 A CA -0.055 51.939 52.037 -0.070 0.000 0.822 173 A CB 0.558 19.534 19.000 -0.039 0.000 1.130 173 A HN 2.466 nan 8.150 nan 0.000 0.496 174 C N 2.071 121.339 119.300 -0.054 0.000 3.259 174 C HA 0.372 4.835 4.460 0.004 0.000 0.431 174 C C -1.679 173.276 174.990 -0.058 0.000 0.967 174 C CA -0.807 58.177 59.018 -0.056 0.000 1.175 174 C CB 0.731 28.427 27.740 -0.073 0.000 1.566 174 C HN 0.966 nan 8.230 nan 0.000 0.615 175 D N 3.673 124.069 120.400 -0.007 0.000 2.336 175 D HA 0.277 4.919 4.640 0.004 0.000 0.249 175 D C 1.054 177.333 176.300 -0.035 0.000 1.213 175 D CA 0.068 54.066 54.000 -0.004 0.000 0.870 175 D CB 0.955 41.824 40.800 0.114 0.000 1.076 175 D HN 0.648 nan 8.370 nan 0.000 0.483 176 L N 3.482 124.652 121.223 -0.089 0.000 2.291 176 L HA -0.092 4.250 4.340 0.004 0.000 0.214 176 L C 1.727 178.601 176.870 0.007 0.000 1.120 176 L CA 0.563 55.383 54.840 -0.034 0.000 0.799 176 L CB -0.197 41.840 42.059 -0.037 0.000 0.925 176 L HN 0.345 nan 8.230 nan 0.000 0.446 177 N N -0.606 118.106 118.700 0.021 0.000 2.188 177 N HA -0.144 4.598 4.740 0.004 0.000 0.184 177 N C 0.616 176.145 175.510 0.032 0.000 1.018 177 N CA 0.667 53.744 53.050 0.045 0.000 0.858 177 N CB -0.043 38.493 38.487 0.081 0.000 0.989 177 N HN 0.126 nan 8.380 nan 0.000 0.426 178 D N 0.467 120.885 120.400 0.030 0.000 2.359 178 D HA 0.014 4.657 4.640 0.004 0.000 0.250 178 D C 0.605 176.911 176.300 0.009 0.000 1.264 178 D CA -0.144 53.867 54.000 0.019 0.000 0.911 178 D CB 0.435 41.248 40.800 0.022 0.000 1.056 178 D HN 0.035 nan 8.370 nan 0.000 0.499 179 I N 3.223 123.795 120.570 0.005 0.000 2.830 179 I HA -0.179 3.993 4.170 0.004 0.000 0.263 179 I C 1.850 177.966 176.117 -0.003 0.000 1.230 179 I CA 1.139 62.439 61.300 0.001 0.000 1.480 179 I CB -0.069 37.928 38.000 -0.005 0.000 1.095 179 I HN 0.359 nan 8.210 nan 0.000 0.455 180 T N -0.713 113.839 114.554 -0.004 0.000 2.777 180 T HA -0.134 4.218 4.350 0.004 0.000 0.266 180 T C 1.722 176.418 174.700 -0.006 0.000 1.040 180 T CA 1.424 63.521 62.100 -0.005 0.000 1.141 180 T CB -0.352 68.513 68.868 -0.005 0.000 0.868 180 T HN 0.429 nan 8.240 nan 0.000 0.444 181 E N 0.844 121.039 120.200 -0.008 0.000 2.150 181 E HA -0.071 4.281 4.350 0.004 0.000 0.193 181 E C 2.300 178.890 176.600 -0.017 0.000 0.985 181 E CA 1.261 57.651 56.400 -0.017 0.000 0.814 181 E CB -0.235 29.453 29.700 -0.020 0.000 0.752 181 E HN 0.467 nan 8.360 nan 0.000 0.466 182 T N 0.281 114.831 114.554 -0.007 0.000 2.896 182 T HA -0.113 4.240 4.350 0.004 0.000 0.263 182 T C 2.238 176.943 174.700 0.008 0.000 1.050 182 T CA 1.670 63.771 62.100 0.002 0.000 1.140 182 T CB -0.276 68.600 68.868 0.014 0.000 0.877 182 T HN 0.350 nan 8.240 nan 0.000 0.457 183 T N 0.579 115.133 114.554 -0.000 0.000 2.978 183 T HA 0.097 4.449 4.350 0.004 0.000 0.262 183 T C 2.015 176.715 174.700 -0.001 0.000 1.063 183 T CA 0.238 62.332 62.100 -0.010 0.000 1.140 183 T CB -0.143 68.714 68.868 -0.020 0.000 0.886 183 T HN 0.181 nan 8.240 nan 0.000 0.470 184 R N 0.133 120.637 120.500 0.006 0.000 2.096 184 R HA 0.045 4.388 4.340 0.004 0.000 0.235 184 R C 2.327 178.656 176.300 0.048 0.000 1.127 184 R CA 1.166 57.278 56.100 0.020 0.000 0.968 184 R CB -0.600 29.707 30.300 0.012 0.000 0.861 184 R HN 0.309 nan 8.270 nan 0.000 0.440 185 L N 0.902 122.151 121.223 0.042 0.000 2.109 185 L HA -0.073 4.269 4.340 0.004 0.000 0.207 185 L C 1.889 178.832 176.870 0.122 0.000 1.086 185 L CA 1.549 56.440 54.840 0.086 0.000 0.760 185 L CB -0.297 41.777 42.059 0.025 0.000 0.910 185 L HN 0.107 nan 8.230 nan 0.000 0.437 186 L N -0.921 120.347 121.223 0.075 0.000 2.395 186 L HA -0.082 4.261 4.340 0.004 0.000 0.218 186 L C 1.883 178.787 176.870 0.057 0.000 1.130 186 L CA 0.375 55.264 54.840 0.082 0.000 0.826 186 L CB -0.536 41.541 42.059 0.030 0.000 0.941 186 L HN 0.228 nan 8.230 nan 0.000 0.451 187 D N -0.233 120.191 120.400 0.040 0.000 2.137 187 D HA -0.112 4.530 4.640 0.004 0.000 0.202 187 D C 2.236 178.569 176.300 0.055 0.000 0.970 187 D CA 1.585 55.604 54.000 0.031 0.000 0.837 187 D CB 0.104 40.916 40.800 0.020 0.000 0.981 187 D HN 0.296 nan 8.370 nan 0.000 0.475 188 V N -1.827 118.135 119.914 0.080 0.000 2.951 188 V HA 0.015 4.138 4.120 0.004 0.000 0.255 188 V C 2.070 178.186 176.094 0.036 0.000 1.088 188 V CA 0.689 63.031 62.300 0.070 0.000 1.109 188 V CB -0.351 31.543 31.823 0.118 0.000 0.724 188 V HN 0.110 nan 8.190 nan 0.000 0.471 189 C N 0.606 119.947 119.300 0.069 0.000 2.935 189 C HA 0.367 4.829 4.460 0.004 0.000 0.308 189 C C 1.477 176.504 174.990 0.060 0.000 1.263 189 C CA 0.748 59.784 59.018 0.029 0.000 1.738 189 C CB -0.098 27.685 27.740 0.072 0.000 2.237 189 C HN 0.833 nan 8.230 nan 0.000 0.600 190 T N -1.522 113.102 114.554 0.117 0.000 2.910 190 T HA 0.567 4.919 4.350 0.004 0.000 0.287 190 T C -1.034 173.778 174.700 0.188 0.000 1.050 190 T CA -0.469 61.740 62.100 0.181 0.000 1.011 190 T CB 1.720 70.799 68.868 0.351 0.000 1.195 190 T HN -0.044 nan 8.240 nan 0.000 0.540 191 K N 0.254 120.801 120.400 0.246 0.000 2.385 191 K HA 0.444 4.767 4.320 0.004 0.000 0.248 191 K C 0.963 177.756 176.600 0.322 0.000 0.955 191 K CA -0.931 55.480 56.287 0.208 0.000 0.816 191 K CB 2.712 35.296 32.500 0.140 0.000 1.250 191 K HN 0.738 nan 8.250 nan 0.000 0.434 192 R N 1.003 121.639 120.500 0.226 0.000 2.061 192 R HA -0.149 4.193 4.340 0.004 0.000 0.230 192 R C 1.450 177.934 176.300 0.306 0.000 1.140 192 R CA 1.866 58.117 56.100 0.252 0.000 0.940 192 R CB 0.059 30.444 30.300 0.143 0.000 0.839 192 R HN 0.553 nan 8.270 nan 0.000 0.429 193 E N 0.309 120.641 120.200 0.219 0.000 2.285 193 E HA 0.024 4.376 4.350 0.004 0.000 0.194 193 E C -0.058 176.664 176.600 0.203 0.000 0.997 193 E CA 0.312 56.842 56.400 0.217 0.000 0.845 193 E CB 0.007 29.806 29.700 0.164 0.000 0.782 193 E HN 0.311 nan 8.360 nan 0.000 0.491 194 I N 2.866 123.533 120.570 0.160 0.000 2.598 194 I HA 0.044 4.216 4.170 0.004 0.000 0.284 194 I C -1.963 174.194 176.117 0.067 0.000 1.140 194 I CA -1.825 59.528 61.300 0.090 0.000 1.420 194 I CB 0.454 38.493 38.000 0.064 0.000 1.387 194 I HN -0.052 nan 8.210 nan 0.000 0.553 195 P HA -0.025 nan 4.420 nan 0.000 0.263 195 P C -0.869 176.440 177.300 0.014 0.000 1.175 195 P CA 0.386 63.545 63.100 0.098 0.000 0.761 195 P CB 0.354 32.089 31.700 0.059 0.000 0.794 196 T N 4.228 118.690 114.554 -0.154 0.000 3.050 196 T HA 0.426 4.778 4.350 0.004 0.000 0.310 196 T C 0.096 174.440 174.700 -0.594 0.000 0.978 196 T CA -0.392 61.419 62.100 -0.482 0.000 1.013 196 T CB 0.281 68.521 68.868 -1.047 0.000 1.000 196 T HN 0.164 nan 8.240 nan 0.000 0.447 197 I N 3.112 123.336 120.570 -0.577 0.000 2.416 197 I HA 0.368 4.541 4.170 0.004 0.000 0.288 197 I C -0.127 175.676 176.117 -0.524 0.000 1.051 197 I CA -0.697 60.233 61.300 -0.617 0.000 1.375 197 I CB 1.032 38.722 38.000 -0.516 0.000 1.407 197 I HN 0.242 nan 8.210 nan 0.000 0.516 198 V N 7.905 127.482 119.914 -0.560 0.000 2.417 198 V HA 0.425 4.548 4.120 0.004 0.000 0.291 198 V C -0.029 175.633 176.094 -0.720 0.000 1.024 198 V CA -0.445 61.403 62.300 -0.754 0.000 0.861 198 V CB 1.651 32.691 31.823 -1.305 0.000 0.985 198 V HN 0.470 nan 8.190 nan 0.000 0.436 199 I N 4.346 124.643 120.570 -0.455 0.000 2.464 199 I HA 0.302 4.474 4.170 0.004 0.000 0.277 199 I C 0.324 176.410 176.117 -0.052 0.000 1.040 199 I CA -0.222 60.954 61.300 -0.207 0.000 1.153 199 I CB 1.659 39.585 38.000 -0.123 0.000 1.274 199 I HN 0.636 nan 8.210 nan 0.000 0.469 200 S N 3.819 119.594 115.700 0.125 0.000 2.835 200 S HA 0.296 4.768 4.470 0.004 0.000 0.286 200 S C -0.196 174.576 174.600 0.287 0.000 1.194 200 S CA -0.653 57.718 58.200 0.285 0.000 1.031 200 S CB 0.323 63.858 63.200 0.557 0.000 1.216 200 S HN 0.638 nan 8.310 nan 0.000 0.502 201 E N 2.104 122.429 120.200 0.209 0.000 2.081 201 E HA 0.301 4.653 4.350 0.004 0.000 0.281 201 E C -0.352 176.399 176.600 0.251 0.000 0.986 201 E CA -0.606 55.926 56.400 0.221 0.000 0.796 201 E CB 0.270 30.034 29.700 0.106 0.000 1.085 201 E HN 0.845 nan 8.360 nan 0.000 0.398 202 C N 4.186 123.684 119.300 0.331 0.000 4.235 202 C HA -0.182 4.280 4.460 0.004 0.000 0.301 202 C C 1.055 176.186 174.990 0.235 0.000 1.409 202 C CA 0.508 59.689 59.018 0.273 0.000 2.024 202 C CB -2.332 25.571 27.740 0.273 0.000 1.286 202 C HN 0.833 nan 8.230 nan 0.000 0.746 203 L N -0.610 120.762 121.223 0.248 0.000 2.445 203 L HA 0.334 4.677 4.340 0.004 0.000 0.207 203 L C 1.931 178.933 176.870 0.219 0.000 1.053 203 L CA 1.192 56.188 54.840 0.261 0.000 0.841 203 L CB -0.282 41.919 42.059 0.237 0.000 1.074 203 L HN 0.420 nan 8.230 nan 0.000 0.479 204 L N 0.179 121.524 121.223 0.203 0.000 2.478 204 L HA -0.093 4.249 4.340 0.004 0.000 0.223 204 L C 2.591 179.498 176.870 0.062 0.000 1.140 204 L CA 0.734 55.660 54.840 0.144 0.000 0.842 204 L CB -0.887 41.268 42.059 0.160 0.000 0.953 204 L HN 0.558 nan 8.230 nan 0.000 0.452 205 C N -2.466 116.831 119.300 -0.006 0.000 2.448 205 C HA -0.099 4.363 4.460 0.004 0.000 0.280 205 C C 2.325 177.193 174.990 -0.203 0.000 1.398 205 C CA -0.077 58.856 59.018 -0.143 0.000 1.774 205 C CB -1.456 26.132 27.740 -0.253 0.000 1.888 205 C HN 0.471 nan 8.230 nan 0.000 0.519 206 Y N 0.721 121.040 120.300 0.031 0.000 2.490 206 Y HA 0.333 4.885 4.550 0.004 0.000 0.285 206 Y C 1.706 177.581 175.900 -0.040 0.000 1.117 206 Y CA -0.089 58.016 58.100 0.008 0.000 1.262 206 Y CB -0.095 38.401 38.460 0.060 0.000 1.043 206 Y HN 0.263 nan 8.280 nan 0.000 0.553 207 M N -0.828 118.833 119.600 0.101 0.000 2.409 207 M HA 0.261 4.744 4.480 0.004 0.000 0.329 207 M C -0.632 175.634 176.300 -0.057 0.000 1.180 207 M CA -0.616 54.717 55.300 0.054 0.000 1.053 207 M CB 0.960 33.614 32.600 0.089 0.000 1.586 207 M HN 0.049 nan 8.290 nan 0.000 0.461 208 H N 0.182 119.271 119.070 0.033 0.000 2.597 208 H HA 0.102 4.660 4.556 0.004 0.000 0.370 208 H C 0.816 176.124 175.328 -0.034 0.000 1.281 208 H CA 0.096 56.145 56.048 0.001 0.000 1.422 208 H CB 0.474 30.236 29.762 0.000 0.000 1.524 208 H HN 0.639 nan 8.280 nan 0.000 0.607 209 N N 0.829 119.575 118.700 0.077 0.000 2.381 209 N HA -0.171 4.571 4.740 0.004 0.000 0.182 209 N C 0.867 176.347 175.510 -0.050 0.000 1.025 209 N CA 0.719 53.751 53.050 -0.030 0.000 0.888 209 N CB 0.112 38.570 38.487 -0.048 0.000 0.965 209 N HN 0.558 nan 8.380 nan 0.000 0.438 210 N N 0.353 119.049 118.700 -0.007 0.000 2.109 210 N HA -0.114 4.628 4.740 0.004 0.000 0.188 210 N C 0.985 176.472 175.510 -0.038 0.000 1.034 210 N CA 0.977 54.006 53.050 -0.036 0.000 0.846 210 N CB 0.076 38.543 38.487 -0.034 0.000 1.010 210 N HN 0.189 nan 8.380 nan 0.000 0.425 211 E N 0.352 120.553 120.200 0.003 0.000 2.152 211 E HA -0.065 4.288 4.350 0.004 0.000 0.192 211 E C 2.094 178.684 176.600 -0.017 0.000 0.983 211 E CA 0.689 57.093 56.400 0.006 0.000 0.818 211 E CB -0.021 29.711 29.700 0.053 0.000 0.758 211 E HN 0.334 nan 8.360 nan 0.000 0.467 212 S N -0.156 115.522 115.700 -0.038 0.000 2.395 212 S HA -0.137 4.335 4.470 0.004 0.000 0.225 212 S C 2.033 176.516 174.600 -0.195 0.000 1.027 212 S CA 0.772 58.923 58.200 -0.082 0.000 0.965 212 S CB -0.114 63.030 63.200 -0.094 0.000 0.812 212 S HN 0.061 nan 8.310 nan 0.000 0.482 213 Q N 0.714 120.381 119.800 -0.221 0.000 2.230 213 Q HA 0.193 4.536 4.340 0.004 0.000 0.202 213 Q C 1.891 177.752 176.000 -0.232 0.000 0.963 213 Q CA 0.815 56.437 55.803 -0.301 0.000 0.866 213 Q CB -0.515 28.065 28.738 -0.264 0.000 0.931 213 Q HN 0.539 nan 8.270 nan 0.000 0.452 214 L N -0.462 120.675 121.223 -0.144 0.000 2.179 214 L HA 0.035 4.378 4.340 0.004 0.000 0.208 214 L C 1.756 178.583 176.870 -0.071 0.000 1.096 214 L CA 1.188 55.968 54.840 -0.101 0.000 0.779 214 L CB -0.518 41.502 42.059 -0.064 0.000 0.922 214 L HN 0.387 nan 8.230 nan 0.000 0.443 215 L N -0.904 120.289 121.223 -0.049 0.000 2.156 215 L HA -0.057 4.286 4.340 0.004 0.000 0.208 215 L C 2.175 179.091 176.870 0.077 0.000 1.095 215 L CA 1.632 56.497 54.840 0.042 0.000 0.770 215 L CB -0.292 41.823 42.059 0.092 0.000 0.914 215 L HN 0.256 nan 8.230 nan 0.000 0.439 216 I N -0.603 119.879 120.570 -0.147 0.000 2.406 216 I HA -0.169 4.003 4.170 0.004 0.000 0.249 216 I C 1.826 177.776 176.117 -0.278 0.000 1.122 216 I CA 0.587 61.649 61.300 -0.396 0.000 1.431 216 I CB -0.364 37.088 38.000 -0.913 0.000 1.087 216 I HN 0.285 nan 8.210 nan 0.000 0.424 217 N N 0.238 118.793 118.700 -0.241 0.000 2.270 217 N HA -0.099 4.644 4.740 0.004 0.000 0.181 217 N C 1.787 177.236 175.510 -0.102 0.000 1.016 217 N CA 1.507 54.443 53.050 -0.190 0.000 0.870 217 N CB -0.420 37.962 38.487 -0.175 0.000 0.979 217 N HN 0.285 nan 8.380 nan 0.000 0.431 218 T N 1.021 115.545 114.554 -0.049 0.000 2.937 218 T HA 0.182 4.535 4.350 0.004 0.000 0.260 218 T C 2.083 176.792 174.700 0.015 0.000 1.051 218 T CA 0.338 62.426 62.100 -0.020 0.000 1.141 218 T CB 0.135 68.996 68.868 -0.013 0.000 0.879 218 T HN 0.128 nan 8.240 nan 0.000 0.459 219 I N 0.773 121.414 120.570 0.118 0.000 2.333 219 I HA -0.061 4.111 4.170 0.004 0.000 0.246 219 I C 2.501 178.790 176.117 0.286 0.000 1.106 219 I CA 1.023 62.458 61.300 0.224 0.000 1.411 219 I CB -0.286 37.971 38.000 0.429 0.000 1.082 219 I HN 0.207 nan 8.210 nan 0.000 0.420 220 M N -0.185 119.502 119.600 0.147 0.000 2.213 220 M HA -0.179 4.303 4.480 0.004 0.000 0.263 220 M C 2.414 178.724 176.300 0.017 0.000 1.062 220 M CA 1.504 56.654 55.300 -0.250 0.000 1.105 220 M CB -0.338 31.821 32.600 -0.734 0.000 1.385 220 M HN 0.155 nan 8.290 nan 0.000 0.417 221 S N 0.089 115.818 115.700 0.049 0.000 2.387 221 S HA -0.041 4.431 4.470 0.004 0.000 0.226 221 S C 1.701 176.383 174.600 0.137 0.000 1.026 221 S CA 0.946 59.217 58.200 0.118 0.000 0.972 221 S CB -0.029 63.171 63.200 -0.000 0.000 0.814 221 S HN 0.402 nan 8.310 nan 0.000 0.477 222 K N -0.154 120.231 120.400 -0.026 0.000 2.486 222 K HA 0.105 4.428 4.320 0.004 0.000 0.194 222 K C -0.726 175.663 176.600 -0.352 0.000 1.033 222 K CA 0.474 56.620 56.287 -0.235 0.000 1.004 222 K CB 0.117 32.356 32.500 -0.435 0.000 0.798 222 K HN 0.242 nan 8.250 nan 0.000 0.495 223 F N -0.998 119.116 119.950 0.274 0.000 2.532 223 F HA 0.214 4.743 4.527 0.004 0.000 0.321 223 F C 1.299 177.240 175.800 0.235 0.000 1.089 223 F CA -0.851 57.304 58.000 0.258 0.000 0.926 223 F CB 1.945 41.120 39.000 0.292 0.000 1.168 223 F HN -0.276 nan 8.300 nan 0.000 0.459 224 S N -0.108 115.759 115.700 0.277 0.000 2.325 224 S HA -0.025 4.448 4.470 0.004 0.000 0.214 224 S C -0.015 174.324 174.600 -0.436 0.000 1.031 224 S CA 0.815 58.969 58.200 -0.077 0.000 0.972 224 S CB -0.274 62.903 63.200 -0.038 0.000 0.908 224 S HN 0.575 nan 8.310 nan 0.000 0.453 225 H N -0.350 118.688 119.070 -0.052 0.000 2.457 225 H HA 0.693 5.251 4.556 0.004 0.000 0.335 225 H C 0.337 175.451 175.328 -0.356 0.000 1.115 225 H CA 0.085 56.034 56.048 -0.165 0.000 1.219 225 H CB 1.551 31.278 29.762 -0.057 0.000 1.471 225 H HN 0.458 nan 8.280 nan 0.000 0.491 226 G N 0.911 109.287 108.800 -0.707 0.000 2.523 226 G HA2 0.411 4.373 3.960 0.004 0.000 0.291 226 G HA3 0.411 4.373 3.960 0.004 0.000 0.291 226 G C -2.260 171.950 174.900 -1.150 0.000 1.450 226 G CA -0.780 43.715 45.100 -1.008 0.000 0.790 226 G HN 0.567 nan 8.290 nan 0.000 0.496 227 L N -0.119 120.545 121.223 -0.932 0.000 2.438 227 L HA 0.811 5.153 4.340 0.004 0.000 0.270 227 L C -1.769 174.983 176.870 -0.196 0.000 0.972 227 L CA -0.912 53.603 54.840 -0.541 0.000 0.831 227 L CB 1.871 43.449 42.059 -0.801 0.000 1.273 227 L HN 0.675 nan 8.230 nan 0.000 0.405 228 W N 7.983 129.250 121.300 -0.054 0.000 2.278 228 W HA 0.495 5.157 4.660 0.004 0.000 0.317 228 W C -1.210 175.177 176.519 -0.221 0.000 1.030 228 W CA -1.077 56.225 57.345 -0.071 0.000 1.334 228 W CB 1.223 30.665 29.460 -0.030 0.000 1.215 228 W HN 0.446 nan 8.180 nan 0.000 0.405 229 I N 4.963 125.561 120.570 0.046 0.000 2.304 229 I HA 0.131 4.303 4.170 0.004 0.000 0.291 229 I C 0.603 176.817 176.117 0.163 0.000 1.018 229 I CA 0.045 61.373 61.300 0.047 0.000 1.260 229 I CB 1.179 39.166 38.000 -0.022 0.000 1.390 229 I HN 0.096 nan 8.210 nan 0.000 0.475 230 S N 5.490 121.289 115.700 0.165 0.000 2.648 230 S HA 0.698 5.171 4.470 0.004 0.000 0.305 230 S C -1.495 173.280 174.600 0.291 0.000 1.094 230 S CA -0.445 57.921 58.200 0.278 0.000 0.983 230 S CB 1.433 64.774 63.200 0.235 0.000 1.101 230 S HN 0.462 nan 8.310 nan 0.000 0.514 231 Y N 1.341 121.744 120.300 0.172 0.000 2.376 231 Y HA 0.482 5.034 4.550 0.004 0.000 0.321 231 Y C -1.601 174.366 175.900 0.112 0.000 1.189 231 Y CA -0.531 57.618 58.100 0.082 0.000 1.069 231 Y CB 1.281 39.785 38.460 0.073 0.000 1.292 231 Y HN 0.668 nan 8.280 nan 0.000 0.430 232 D N 6.325 126.492 120.400 -0.388 0.000 2.648 232 D HA 0.300 4.942 4.640 0.004 0.000 0.244 232 D C -2.983 173.133 176.300 -0.308 0.000 1.244 232 D CA -1.251 52.638 54.000 -0.185 0.000 0.772 232 D CB 3.048 43.879 40.800 0.051 0.000 1.379 232 D HN 0.176 nan 8.370 nan 0.000 0.428 233 P HA 0.394 nan 4.420 nan 0.000 0.274 233 P C -0.484 176.654 177.300 -0.269 0.000 1.237 233 P CA -0.164 62.712 63.100 -0.374 0.000 0.793 233 P CB 0.685 32.203 31.700 -0.304 0.000 0.977 269 E N 2.189 122.430 120.200 0.068 0.000 2.216 269 E HA 0.059 4.411 4.350 0.004 0.000 0.192 269 E C 1.271 177.915 176.600 0.073 0.000 0.988 269 E CA 1.061 57.502 56.400 0.068 0.000 0.834 269 E CB 0.161 29.885 29.700 0.040 0.000 0.772 269 E HN 0.314 nan 8.360 nan 0.000 0.479 270 K N -0.602 119.840 120.400 0.070 0.000 2.116 270 K HA -0.087 4.236 4.320 0.004 0.000 0.203 270 K C 1.939 178.585 176.600 0.076 0.000 1.052 270 K CA 0.877 57.192 56.287 0.047 0.000 0.952 270 K CB -0.180 32.335 32.500 0.026 0.000 0.729 270 K HN 0.159 nan 8.250 nan 0.000 0.446 271 Y N 1.799 122.112 120.300 0.022 0.000 2.200 271 Y HA -0.189 4.363 4.550 0.004 0.000 0.290 271 Y C 2.283 178.299 175.900 0.193 0.000 1.137 271 Y CA 1.496 59.644 58.100 0.079 0.000 1.163 271 Y CB -0.100 38.408 38.460 0.081 0.000 0.988 271 Y HN 0.039 nan 8.280 nan 0.000 0.518 272 A N -0.707 122.328 122.820 0.359 0.000 2.119 272 A HA -0.111 4.211 4.320 0.004 0.000 0.217 272 A C 2.320 180.035 177.584 0.219 0.000 1.153 272 A CA 1.378 53.614 52.037 0.331 0.000 0.692 272 A CB -1.106 18.025 19.000 0.217 0.000 0.799 272 A HN 0.585 nan 8.150 nan 0.000 0.458 273 S N 0.321 116.073 115.700 0.087 0.000 2.399 273 S HA -0.217 4.255 4.470 0.004 0.000 0.231 273 S C 1.903 176.440 174.600 -0.106 0.000 1.022 273 S CA 1.177 59.375 58.200 -0.003 0.000 0.983 273 S CB -0.468 62.710 63.200 -0.037 0.000 0.803 273 S HN 0.597 nan 8.310 nan 0.000 0.480 274 R N 0.091 120.435 120.500 -0.260 0.000 2.139 274 R HA -0.014 4.329 4.340 0.004 0.000 0.243 274 R C 0.817 176.686 176.300 -0.719 0.000 1.145 274 R CA 1.518 57.233 56.100 -0.641 0.000 0.976 274 R CB -0.222 29.367 30.300 -1.186 0.000 0.866 274 R HN 0.587 nan 8.270 nan 0.000 0.449 275 W N 0.779 121.923 121.300 -0.261 0.000 2.824 275 W HA 0.193 4.855 4.660 0.003 0.000 0.435 275 W C 0.844 177.279 176.519 -0.141 0.000 0.765 275 W CA -0.236 56.959 57.345 -0.249 0.000 2.346 275 W CB 0.121 29.432 29.460 -0.247 0.000 1.275 275 W HN 0.190 nan 8.180 nan 0.000 0.831 276 S N -0.346 115.352 115.700 -0.004 0.000 2.461 276 S HA -0.046 4.426 4.470 0.004 0.000 0.228 276 S C 2.027 176.630 174.600 0.006 0.000 1.005 276 S CA 0.854 59.061 58.200 0.010 0.000 0.942 276 S CB -0.009 63.175 63.200 -0.027 0.000 0.776 276 S HN 0.141 nan 8.310 nan 0.000 0.514 277 A N 2.017 124.818 122.820 -0.033 0.000 1.972 277 A HA 0.449 4.771 4.320 0.004 0.000 0.219 277 A C 1.461 179.070 177.584 0.040 0.000 1.169 277 A CA 0.966 52.988 52.037 -0.025 0.000 0.635 277 A CB -1.242 17.706 19.000 -0.086 0.000 0.810 277 A HN 0.906 nan 8.150 nan 0.000 0.446 278 A N 0.541 123.408 122.820 0.078 0.000 2.454 278 A HA 0.461 4.783 4.320 0.004 0.000 0.260 278 A C -0.778 176.884 177.584 0.131 0.000 1.106 278 A CA -0.813 51.330 52.037 0.177 0.000 0.780 278 A CB 0.154 19.314 19.000 0.266 0.000 1.044 278 A HN 0.305 nan 8.150 nan 0.000 0.498 279 P HA -0.065 nan 4.420 nan 0.000 0.225 279 P C 0.061 177.404 177.300 0.072 0.000 1.156 279 P CA 0.919 64.069 63.100 0.083 0.000 0.787 279 P CB 0.047 31.796 31.700 0.081 0.000 0.802 280 N N 0.154 118.898 118.700 0.073 0.000 2.518 280 N HA 0.310 5.052 4.740 0.004 0.000 0.254 280 N C -1.730 173.822 175.510 0.069 0.000 0.979 280 N CA -0.664 52.421 53.050 0.059 0.000 0.930 280 N CB 0.970 39.481 38.487 0.039 0.000 1.152 280 N HN -0.353 nan 8.380 nan 0.000 0.505 281 V N 4.943 124.897 119.914 0.067 0.000 2.447 281 V HA 0.451 4.573 4.120 0.004 0.000 0.292 281 V C 0.080 176.206 176.094 0.053 0.000 1.021 281 V CA -0.669 61.670 62.300 0.066 0.000 0.850 281 V CB 0.958 32.837 31.823 0.093 0.000 1.005 281 V HN 0.565 nan 8.190 nan 0.000 0.426 282 I N 4.495 125.089 120.570 0.040 0.000 2.577 282 I HA 0.656 4.829 4.170 0.004 0.000 0.300 282 I C -0.301 175.840 176.117 0.039 0.000 0.990 282 I CA -0.639 60.684 61.300 0.038 0.000 1.283 282 I CB 1.895 39.913 38.000 0.031 0.000 1.411 282 I HN 0.395 nan 8.210 nan 0.000 0.515 283 V N 5.950 125.892 119.914 0.046 0.000 2.891 283 V HA 0.535 4.658 4.120 0.004 0.000 0.304 283 V C -1.559 174.561 176.094 0.044 0.000 1.171 283 V CA -0.300 62.030 62.300 0.049 0.000 0.943 283 V CB 2.133 34.004 31.823 0.080 0.000 1.037 283 V HN 0.843 nan 8.190 nan 0.000 0.427 284 N N 3.398 122.120 118.700 0.037 0.000 2.371 284 N HA 0.329 5.071 4.740 0.004 0.000 0.280 284 N C -1.632 173.908 175.510 0.050 0.000 1.084 284 N CA -0.405 52.674 53.050 0.047 0.000 0.892 284 N CB 2.469 40.986 38.487 0.050 0.000 1.653 284 N HN 0.993 nan 8.380 nan 0.000 0.480 285 D N 0.274 120.717 120.400 0.072 0.000 2.361 285 D HA 0.090 4.732 4.640 0.004 0.000 0.239 285 D C 1.226 177.625 176.300 0.164 0.000 1.200 285 D CA -0.330 53.730 54.000 0.101 0.000 0.915 285 D CB 0.834 41.711 40.800 0.129 0.000 1.170 285 D HN 0.207 nan 8.370 nan 0.000 0.444 286 M N -0.010 119.717 119.600 0.211 0.000 2.619 286 M HA 0.015 4.498 4.480 0.004 0.000 0.251 286 M C 1.317 177.818 176.300 0.335 0.000 1.106 286 M CA 0.543 55.996 55.300 0.255 0.000 1.086 286 M CB -1.150 31.617 32.600 0.278 0.000 1.465 286 M HN 0.703 nan 8.290 nan 0.000 0.506 287 W N 1.727 123.121 121.300 0.156 0.000 2.453 287 W HA -0.107 4.555 4.660 0.003 0.000 0.289 287 W C 1.216 177.864 176.519 0.216 0.000 1.215 287 W CA 0.978 58.434 57.345 0.185 0.000 1.297 287 W CB 0.107 29.641 29.460 0.122 0.000 1.113 287 W HN 0.294 nan 8.180 nan 0.000 0.551 288 E N 0.421 120.684 120.200 0.104 0.000 2.208 288 E HA -0.200 4.153 4.350 0.004 0.000 0.193 288 E C 1.904 178.486 176.600 -0.031 0.000 0.988 288 E CA 1.064 57.448 56.400 -0.026 0.000 0.828 288 E CB -0.151 29.583 29.700 0.057 0.000 0.763 288 E HN 0.221 nan 8.360 nan 0.000 0.478 289 I N 0.178 120.781 120.570 0.055 0.000 2.617 289 I HA -0.168 4.004 4.170 0.004 0.000 0.256 289 I C 1.817 177.974 176.117 0.067 0.000 1.167 289 I CA 0.585 61.920 61.300 0.059 0.000 1.469 289 I CB -0.065 37.996 38.000 0.101 0.000 1.098 289 I HN 0.063 nan 8.210 nan 0.000 0.436 290 F N 1.158 121.069 119.950 -0.065 0.000 2.186 290 F HA -0.167 4.363 4.527 0.004 0.000 0.299 290 F C 2.205 177.904 175.800 -0.168 0.000 1.090 290 F CA 1.613 59.577 58.000 -0.061 0.000 1.307 290 F CB -0.292 38.682 39.000 -0.043 0.000 1.019 290 F HN 0.113 nan 8.300 nan 0.000 0.489 291 N N 0.203 118.639 118.700 -0.440 0.000 2.305 291 N HA 0.040 4.782 4.740 0.004 0.000 0.179 291 N C 1.952 177.293 175.510 -0.282 0.000 1.019 291 N CA 1.135 53.893 53.050 -0.487 0.000 0.869 291 N CB -0.374 37.829 38.487 -0.473 0.000 1.000 291 N HN 0.373 nan 8.380 nan 0.000 0.431 292 A N 1.016 123.726 122.820 -0.184 0.000 1.878 292 A HA -0.006 4.317 4.320 0.004 0.000 0.213 292 A C 2.041 179.575 177.584 -0.084 0.000 1.192 292 A CA 0.971 52.943 52.037 -0.109 0.000 0.619 292 A CB -0.251 18.709 19.000 -0.067 0.000 0.837 292 A HN 0.190 nan 8.150 nan 0.000 0.446 293 Q N -0.907 118.851 119.800 -0.069 0.000 2.391 293 Q HA 0.186 4.529 4.340 0.004 0.000 0.211 293 Q C -0.394 175.580 176.000 -0.042 0.000 0.908 293 Q CA -0.073 55.705 55.803 -0.042 0.000 0.920 293 Q CB 0.325 29.052 28.738 -0.019 0.000 1.056 293 Q HN 0.426 nan 8.270 nan 0.000 0.523 294 I N 3.229 123.760 120.570 -0.065 0.000 2.363 294 I HA 0.184 4.357 4.170 0.004 0.000 0.292 294 I C -2.040 174.026 176.117 -0.084 0.000 1.075 294 I CA -2.225 59.052 61.300 -0.039 0.000 1.333 294 I CB -0.092 37.896 38.000 -0.020 0.000 1.415 294 I HN -0.058 nan 8.210 nan 0.000 0.502 295 P HA 0.150 nan 4.420 nan 0.000 0.286 295 P C 0.826 178.096 177.300 -0.050 0.000 1.293 295 P CA -0.244 62.829 63.100 -0.046 0.000 0.770 295 P CB 1.105 32.792 31.700 -0.021 0.000 1.206 296 E N -0.051 120.125 120.200 -0.041 0.000 2.076 296 E HA -0.127 4.225 4.350 0.004 0.000 0.190 296 E C 1.861 178.449 176.600 -0.019 0.000 0.979 296 E CA 1.806 58.185 56.400 -0.036 0.000 0.807 296 E CB -0.906 28.777 29.700 -0.029 0.000 0.761 296 E HN 0.351 nan 8.360 nan 0.000 0.454 297 S N -0.158 115.534 115.700 -0.014 0.000 2.481 297 S HA -0.052 4.420 4.470 0.004 0.000 0.231 297 S C 1.595 176.191 174.600 -0.007 0.000 0.996 297 S CA 0.619 58.814 58.200 -0.010 0.000 0.942 297 S CB -0.213 62.980 63.200 -0.011 0.000 0.768 297 S HN 0.147 nan 8.310 nan 0.000 0.520 298 E N 1.460 121.661 120.200 0.001 0.000 2.152 298 E HA 0.017 4.369 4.350 0.004 0.000 0.192 298 E C 2.262 178.862 176.600 0.000 0.000 0.983 298 E CA 0.507 56.915 56.400 0.014 0.000 0.818 298 E CB -0.206 29.536 29.700 0.071 0.000 0.758 298 E HN 0.484 nan 8.360 nan 0.000 0.467 299 R N 0.770 121.275 120.500 0.008 0.000 2.092 299 R HA -0.078 4.264 4.340 0.004 0.000 0.231 299 R C 2.225 178.573 176.300 0.079 0.000 1.119 299 R CA 0.927 57.058 56.100 0.052 0.000 0.970 299 R CB -0.389 29.918 30.300 0.012 0.000 0.864 299 R HN 0.111 nan 8.270 nan 0.000 0.440 300 K N 0.679 121.101 120.400 0.036 0.000 2.296 300 K HA -0.050 4.272 4.320 0.004 0.000 0.200 300 K C 2.133 178.735 176.600 0.004 0.000 1.048 300 K CA 0.705 57.009 56.287 0.028 0.000 0.966 300 K CB 0.142 32.645 32.500 0.006 0.000 0.754 300 K HN -0.050 nan 8.250 nan 0.000 0.466 301 R N 0.313 120.798 120.500 -0.025 0.000 2.090 301 R HA 0.015 4.357 4.340 0.004 0.000 0.228 301 R C 1.948 178.175 176.300 -0.122 0.000 1.110 301 R CA 0.940 56.999 56.100 -0.069 0.000 0.973 301 R CB -0.015 30.239 30.300 -0.077 0.000 0.869 301 R HN 0.199 nan 8.270 nan 0.000 0.440 302 L N -0.302 120.844 121.223 -0.127 0.000 2.240 302 L HA -0.020 4.323 4.340 0.004 0.000 0.211 302 L C 2.426 179.317 176.870 0.034 0.000 1.106 302 L CA 0.852 55.572 54.840 -0.200 0.000 0.793 302 L CB -0.312 41.593 42.059 -0.257 0.000 0.927 302 L HN 0.132 nan 8.230 nan 0.000 0.446 303 R N 0.124 120.712 120.500 0.146 0.000 2.148 303 R HA -0.091 4.251 4.340 0.004 0.000 0.223 303 R C 2.630 179.005 176.300 0.126 0.000 1.088 303 R CA 1.464 57.712 56.100 0.247 0.000 0.985 303 R CB -0.143 30.301 30.300 0.239 0.000 0.880 303 R HN 0.447 nan 8.270 nan 0.000 0.451 304 S N 0.361 116.074 115.700 0.022 0.000 2.414 304 S HA -0.027 4.446 4.470 0.004 0.000 0.227 304 S C 1.971 176.551 174.600 -0.034 0.000 1.022 304 S CA 0.534 58.723 58.200 -0.018 0.000 0.958 304 S CB -0.185 62.989 63.200 -0.042 0.000 0.797 304 S HN 0.154 nan 8.310 nan 0.000 0.493 305 L N 0.258 121.426 121.223 -0.090 0.000 2.034 305 L HA 0.190 4.532 4.340 0.004 0.000 0.203 305 L C 0.968 177.803 176.870 -0.059 0.000 1.074 305 L CA 0.861 55.615 54.840 -0.144 0.000 0.748 305 L CB -0.275 41.572 42.059 -0.353 0.000 0.905 305 L HN 0.316 nan 8.230 nan 0.000 0.439 306 Q N -0.321 119.475 119.800 -0.008 0.000 2.295 306 Q HA 0.257 4.599 4.340 0.004 0.000 0.259 306 Q C -1.518 174.651 176.000 0.282 0.000 0.966 306 Q CA -0.513 55.379 55.803 0.148 0.000 0.763 306 Q CB 2.362 31.220 28.738 0.200 0.000 1.283 306 Q HN -0.007 nan 8.270 nan 0.000 0.445 307 F N 3.224 123.235 119.950 0.102 0.000 2.504 307 F HA 0.222 4.752 4.527 0.004 0.000 0.369 307 F C -0.603 175.252 175.800 0.092 0.000 1.082 307 F CA -0.723 57.338 58.000 0.101 0.000 1.216 307 F CB 0.516 39.553 39.000 0.061 0.000 1.108 307 F HN 0.450 nan 8.300 nan 0.000 0.554 308 L N 7.555 128.504 121.223 -0.456 0.000 2.475 308 L HA 0.253 4.596 4.340 0.004 0.000 0.253 308 L C 0.993 177.365 176.870 -0.830 0.000 1.137 308 L CA 0.004 54.529 54.840 -0.526 0.000 1.058 308 L CB -0.623 41.148 42.059 -0.481 0.000 1.382 308 L HN 0.637 nan 8.230 nan 0.000 0.416 309 D N 1.256 121.064 120.400 -0.986 0.000 2.242 309 D HA -0.233 4.409 4.640 0.004 0.000 0.190 309 D C 0.222 176.291 176.300 -0.386 0.000 1.012 309 D CA 1.630 55.165 54.000 -0.774 0.000 0.875 309 D CB 0.329 40.933 40.800 -0.327 0.000 0.922 309 D HN 0.543 nan 8.370 nan 0.000 0.448 310 E N -0.336 119.686 120.200 -0.296 0.000 2.234 310 E HA 0.195 4.547 4.350 0.004 0.000 0.266 310 E C 0.076 176.551 176.600 -0.208 0.000 0.877 310 E CA -0.563 55.723 56.400 -0.189 0.000 0.758 310 E CB 2.267 31.877 29.700 -0.150 0.000 1.170 310 E HN -0.091 nan 8.360 nan 0.000 0.415 311 L N 2.713 123.852 121.223 -0.141 0.000 2.612 311 L HA 0.038 4.380 4.340 0.004 0.000 0.230 311 L C 1.766 178.483 176.870 -0.256 0.000 1.140 311 L CA 0.851 55.605 54.840 -0.143 0.000 0.896 311 L CB -0.402 41.713 42.059 0.094 0.000 1.065 311 L HN 0.527 nan 8.230 nan 0.000 0.447 312 E N 0.017 120.077 120.200 -0.235 0.000 2.076 312 E HA -0.175 4.178 4.350 0.004 0.000 0.190 312 E C 2.027 178.457 176.600 -0.284 0.000 0.979 312 E CA 1.009 57.246 56.400 -0.271 0.000 0.807 312 E CB 0.129 29.714 29.700 -0.192 0.000 0.761 312 E HN 0.429 nan 8.360 nan 0.000 0.454 313 E N -0.507 119.548 120.200 -0.243 0.000 2.204 313 E HA -0.156 4.196 4.350 0.004 0.000 0.194 313 E C 1.806 178.266 176.600 -0.233 0.000 0.989 313 E CA 0.535 56.800 56.400 -0.226 0.000 0.824 313 E CB 0.031 29.606 29.700 -0.208 0.000 0.756 313 E HN 0.206 nan 8.360 nan 0.000 0.477 314 L N 1.135 122.196 121.223 -0.270 0.000 2.131 314 L HA -0.085 4.257 4.340 0.004 0.000 0.206 314 L C 2.175 178.893 176.870 -0.253 0.000 1.087 314 L CA 1.620 56.312 54.840 -0.246 0.000 0.767 314 L CB -0.218 41.652 42.059 -0.315 0.000 0.917 314 L HN -0.108 nan 8.230 nan 0.000 0.441 315 K N -1.018 119.087 120.400 -0.491 0.000 2.031 315 K HA -0.088 4.234 4.320 0.004 0.000 0.205 315 K C 1.913 178.274 176.600 -0.399 0.000 1.049 315 K CA 1.560 57.400 56.287 -0.744 0.000 0.939 315 K CB -0.055 31.694 32.500 -1.252 0.000 0.717 315 K HN 0.238 nan 8.250 nan 0.000 0.438 316 V N 2.017 121.727 119.914 -0.340 0.000 2.332 316 V HA -0.299 3.823 4.120 0.004 0.000 0.248 316 V C 2.463 178.344 176.094 -0.355 0.000 1.055 316 V CA 2.185 64.306 62.300 -0.298 0.000 1.038 316 V CB -0.401 31.259 31.823 -0.271 0.000 0.651 316 V HN 0.492 nan 8.190 nan 0.000 0.450 317 M N -0.771 118.688 119.600 -0.235 0.000 2.156 317 M HA -0.132 4.350 4.480 0.004 0.000 0.264 317 M C 2.114 178.463 176.300 0.082 0.000 1.067 317 M CA 1.666 56.891 55.300 -0.126 0.000 1.131 317 M CB -0.118 32.468 32.600 -0.024 0.000 1.368 317 M HN 0.210 nan 8.290 nan 0.000 0.416 318 Q N -0.099 119.770 119.800 0.114 0.000 2.432 318 Q HA -0.015 4.328 4.340 0.004 0.000 0.205 318 Q C 1.849 178.007 176.000 0.264 0.000 0.945 318 Q CA 1.635 57.597 55.803 0.264 0.000 0.924 318 Q CB -0.233 28.655 28.738 0.249 0.000 1.016 318 Q HN 0.715 nan 8.270 nan 0.000 0.503 319 T N -2.758 111.914 114.554 0.197 0.000 3.055 319 T HA -0.058 4.294 4.350 0.004 0.000 0.265 319 T C 1.094 175.938 174.700 0.240 0.000 1.111 319 T CA 0.839 63.074 62.100 0.224 0.000 1.118 319 T CB -0.142 68.834 68.868 0.180 0.000 0.909 319 T HN 0.211 nan 8.240 nan 0.000 0.501 320 H N -0.235 118.788 119.070 -0.078 0.000 2.539 320 H HA 0.374 4.932 4.556 0.004 0.000 0.269 320 H C -0.598 174.464 175.328 -0.443 0.000 0.980 320 H CA -1.030 54.871 56.048 -0.244 0.000 1.152 320 H CB -0.259 29.323 29.762 -0.300 0.000 1.407 320 H HN 0.474 nan 8.280 nan 0.000 0.564 321 Y N 0.198 120.484 120.300 -0.023 0.000 2.446 321 Y HA 0.409 4.962 4.550 0.004 0.000 0.338 321 Y C 0.407 176.163 175.900 -0.241 0.000 1.055 321 Y CA -1.288 56.678 58.100 -0.224 0.000 1.101 321 Y CB 1.825 40.170 38.460 -0.192 0.000 1.221 321 Y HN -0.046 nan 8.280 nan 0.000 0.460 322 I N 0.375 120.773 120.570 -0.286 0.000 3.343 322 I HA 0.837 5.009 4.170 0.004 0.000 0.315 322 I C -2.090 173.899 176.117 -0.214 0.000 1.153 322 I CA -1.448 59.723 61.300 -0.215 0.000 0.952 322 I CB 2.718 40.567 38.000 -0.252 0.000 1.287 322 I HN 0.472 nan 8.210 nan 0.000 0.472 323 L N 3.029 124.213 121.223 -0.064 0.000 2.528 323 L HA 0.581 4.924 4.340 0.004 0.000 0.267 323 L C -1.557 175.323 176.870 0.017 0.000 0.961 323 L CA -0.350 54.519 54.840 0.048 0.000 0.866 323 L CB 1.786 43.930 42.059 0.141 0.000 1.248 323 L HN 0.783 nan 8.230 nan 0.000 0.404 324 M N 4.249 123.854 119.600 0.009 0.000 2.227 324 M HA 0.513 4.995 4.480 0.004 0.000 0.335 324 M C -1.450 174.798 176.300 -0.087 0.000 1.053 324 M CA -0.435 54.844 55.300 -0.035 0.000 0.973 324 M CB 1.510 34.081 32.600 -0.048 0.000 1.623 324 M HN 0.639 nan 8.290 nan 0.000 0.434 325 K N 3.231 123.595 120.400 -0.060 0.000 2.244 325 K HA 0.773 5.096 4.320 0.004 0.000 0.260 325 K C -1.054 175.517 176.600 -0.048 0.000 0.951 325 K CA -0.226 56.032 56.287 -0.049 0.000 0.826 325 K CB 2.070 34.566 32.500 -0.007 0.000 1.108 325 K HN 0.671 nan 8.250 nan 0.000 0.433 326 A N 3.225 126.030 122.820 -0.026 0.000 2.457 326 A HA 0.336 4.659 4.320 0.004 0.000 0.283 326 A C -1.179 176.529 177.584 0.208 0.000 1.166 326 A CA -0.620 51.458 52.037 0.068 0.000 0.740 326 A CB 0.702 19.689 19.000 -0.022 0.000 1.181 326 A HN 0.670 nan 8.150 nan 0.000 0.446 327 Q N 1.612 121.475 119.800 0.106 0.000 2.314 327 Q HA 0.520 4.862 4.340 0.004 0.000 0.259 327 Q C -1.153 174.802 176.000 -0.076 0.000 0.951 327 Q CA -0.336 55.435 55.803 -0.053 0.000 0.909 327 Q CB 1.490 30.169 28.738 -0.100 0.000 1.236 327 Q HN 0.792 nan 8.270 nan 0.000 0.444 328 W N 2.473 123.613 121.300 -0.267 0.000 2.761 328 W HA 0.584 5.246 4.660 0.003 0.000 0.340 328 W C -1.308 174.997 176.519 -0.356 0.000 1.072 328 W CA -0.816 56.379 57.345 -0.250 0.000 1.215 328 W CB 1.089 30.530 29.460 -0.032 0.000 1.420 328 W HN 0.437 nan 8.180 nan 0.000 0.519 329 H N 2.525 121.631 119.070 0.061 0.000 3.078 329 H HA 0.277 4.835 4.556 0.004 0.000 0.319 329 H C -0.208 175.079 175.328 -0.068 0.000 0.995 329 H CA -1.082 54.881 56.048 -0.141 0.000 1.417 329 H CB 0.316 30.041 29.762 -0.061 0.000 1.598 329 H HN 0.695 nan 8.280 nan 0.000 0.515 330 H N 1.170 120.215 119.070 -0.041 0.000 2.309 330 H HA 0.355 4.913 4.556 0.004 0.000 0.341 330 H C 0.147 175.392 175.328 -0.139 0.000 1.677 330 H CA -0.215 55.812 56.048 -0.035 0.000 1.440 330 H CB 1.153 30.946 29.762 0.050 0.000 1.693 330 H HN 0.464 nan 8.280 nan 0.000 0.608 331 H N 0.000 119.168 119.070 0.163 0.000 2.539 331 H HA 0.000 4.558 4.556 0.004 0.000 0.296 331 H CA 0.000 56.122 56.048 0.123 0.000 1.023 331 H CB 0.000 29.840 29.762 0.131 0.000 1.292 331 H HN 0.000 nan 8.280 nan 0.000 0.496