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 3nre_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTIYTLSHG SLKLDVSDQG GVIEGFWRDT TPLLRPGKKS GVATDASCFP DATA SEQUENCE LVPFANRVSG NRFVWQGREY QLQPNVEWDA HYLHGDGWLG EWQCVSHSDD DATA SEQUENCE SLCLVYEHRS GVYHYRVSQA FHLTADTLTV TLSVTNQGAE TLPFGTGWHP DATA SEQUENCE YFPLSPQTRI QAQASGYWLE REQWLAGEFC EQLPQELDFN QPAPLPRQWV DATA SEQUENCE NNGFAGWNGQ ARIEQPQEGY AIIXETTPPA PCYFIFVSDP AFDKGYAFDF DATA SEQUENCE FCLEPXSHAP DDHHRPEGGD LIALAPGEST TSEXSLRVEW L 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 3 I N 2.837 123.155 120.570 -0.419 0.000 2.406 3 I HA 0.450 4.619 4.170 -0.001 0.000 0.290 3 I C -0.967 174.875 176.117 -0.459 0.000 0.999 3 I CA -0.965 60.136 61.300 -0.333 0.000 1.124 3 I CB 1.154 39.067 38.000 -0.144 0.000 1.289 3 I HN 0.686 nan 8.210 nan 0.000 0.441 4 Y N 3.566 123.782 120.300 -0.140 0.000 2.341 4 Y HA 0.460 5.010 4.550 -0.001 0.000 0.337 4 Y C 0.709 176.527 175.900 -0.137 0.000 1.014 4 Y CA -0.597 57.362 58.100 -0.235 0.000 1.111 4 Y CB 1.789 39.910 38.460 -0.565 0.000 1.194 4 Y HN 0.401 nan 8.280 nan 0.000 0.462 5 T N 5.167 119.823 114.554 0.169 0.000 2.823 5 T HA 0.643 4.992 4.350 -0.001 0.000 0.279 5 T C -0.465 174.403 174.700 0.280 0.000 0.998 5 T CA -0.687 61.520 62.100 0.178 0.000 0.994 5 T CB 0.568 69.523 68.868 0.144 0.000 0.960 5 T HN 0.374 nan 8.240 nan 0.000 0.448 6 L N 2.571 123.908 121.223 0.189 0.000 2.333 6 L HA 0.833 5.172 4.340 -0.001 0.000 0.269 6 L C 0.035 176.999 176.870 0.156 0.000 1.010 6 L CA -0.911 54.038 54.840 0.182 0.000 0.818 6 L CB 2.109 44.248 42.059 0.134 0.000 1.306 6 L HN 0.792 nan 8.230 nan 0.000 0.430 7 S N -0.458 115.323 115.700 0.136 0.000 2.550 7 S HA 0.632 5.101 4.470 -0.001 0.000 0.270 7 S C -1.366 173.322 174.600 0.146 0.000 1.145 7 S CA -0.862 57.421 58.200 0.138 0.000 0.852 7 S CB 2.161 65.419 63.200 0.098 0.000 1.119 7 S HN 0.787 nan 8.310 nan 0.000 0.465 8 H N -0.389 118.715 119.070 0.056 0.000 3.083 8 H HA 0.550 5.105 4.556 -0.001 0.000 0.339 8 H C 0.721 176.073 175.328 0.041 0.000 1.020 8 H CA 0.673 56.739 56.048 0.031 0.000 1.360 8 H CB 0.891 30.654 29.762 0.002 0.000 1.811 8 H HN 1.514 nan 8.280 nan 0.000 0.493 9 G N 2.119 110.975 108.800 0.092 0.000 2.591 9 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.298 9 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.298 9 G C 0.818 175.772 174.900 0.090 0.000 1.195 9 G CA 0.546 45.711 45.100 0.107 0.000 0.989 9 G HN 0.621 nan 8.290 nan 0.000 0.551 10 S N 0.570 116.334 115.700 0.106 0.000 2.556 10 S HA 0.414 4.883 4.470 -0.001 0.000 0.216 10 S C 0.906 175.569 174.600 0.105 0.000 0.970 10 S CA -0.055 58.199 58.200 0.090 0.000 0.912 10 S CB 0.005 63.261 63.200 0.093 0.000 0.790 10 S HN 0.452 nan 8.310 nan 0.000 0.504 11 L N 2.137 123.446 121.223 0.144 0.000 2.312 11 L HA 0.495 4.834 4.340 -0.001 0.000 0.281 11 L C 0.007 177.022 176.870 0.242 0.000 1.070 11 L CA -0.251 54.703 54.840 0.189 0.000 0.805 11 L CB 1.126 43.335 42.059 0.250 0.000 1.174 11 L HN 0.003 nan 8.230 nan 0.000 0.434 12 K N 3.265 123.863 120.400 0.330 0.000 2.468 12 K HA 0.627 4.946 4.320 -0.001 0.000 0.252 12 K C -1.925 174.989 176.600 0.524 0.000 0.932 12 K CA -0.711 55.794 56.287 0.364 0.000 0.794 12 K CB 2.324 35.007 32.500 0.307 0.000 1.241 12 K HN 0.360 nan 8.250 nan 0.000 0.428 13 L N 2.892 124.328 121.223 0.355 0.000 2.410 13 L HA 0.523 4.863 4.340 -0.001 0.000 0.270 13 L C -1.715 175.252 176.870 0.162 0.000 0.983 13 L CA -0.217 54.755 54.840 0.220 0.000 0.822 13 L CB 1.985 44.043 42.059 -0.001 0.000 1.285 13 L HN 0.623 nan 8.230 nan 0.000 0.409 14 D N 3.272 123.752 120.400 0.132 0.000 2.256 14 D HA 0.673 5.313 4.640 -0.001 0.000 0.246 14 D C -1.065 175.171 176.300 -0.106 0.000 1.042 14 D CA 0.050 54.092 54.000 0.070 0.000 0.841 14 D CB 2.448 43.369 40.800 0.202 0.000 1.223 14 D HN 0.266 nan 8.370 nan 0.000 0.470 15 V N 1.021 120.844 119.914 -0.153 0.000 2.709 15 V HA 0.530 4.650 4.120 -0.001 0.000 0.308 15 V C -0.147 175.895 176.094 -0.087 0.000 1.062 15 V CA -0.783 61.361 62.300 -0.259 0.000 0.901 15 V CB 2.095 33.553 31.823 -0.608 0.000 1.003 15 V HN 0.505 nan 8.190 nan 0.000 0.425 16 S N 1.252 116.900 115.700 -0.087 0.000 2.549 16 S HA 0.358 4.827 4.470 -0.001 0.000 0.297 16 S C 0.731 175.338 174.600 0.011 0.000 1.115 16 S CA -0.392 57.791 58.200 -0.027 0.000 1.059 16 S CB 1.461 64.633 63.200 -0.047 0.000 1.046 16 S HN 0.940 nan 8.310 nan 0.000 0.506 17 D N 2.235 122.706 120.400 0.118 0.000 2.348 17 D HA -0.064 4.576 4.640 -0.001 0.000 0.216 17 D C -0.017 176.367 176.300 0.139 0.000 0.970 17 D CA 0.631 54.739 54.000 0.180 0.000 0.889 17 D CB -0.124 40.852 40.800 0.293 0.000 0.912 17 D HN 0.380 nan 8.370 nan 0.000 0.524 18 Q N 0.520 120.353 119.800 0.056 0.000 2.369 18 Q HA 0.423 4.763 4.340 -0.001 0.000 0.247 18 Q C 1.210 177.212 176.000 0.004 0.000 1.083 18 Q CA 0.493 56.321 55.803 0.043 0.000 0.905 18 Q CB 0.634 29.370 28.738 -0.002 0.000 1.305 18 Q HN 0.451 nan 8.270 nan 0.000 0.465 19 G N 1.981 110.825 108.800 0.075 0.000 2.179 19 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.260 19 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.260 19 G C 0.721 175.451 174.900 -0.284 0.000 0.977 19 G CA 0.288 45.416 45.100 0.048 0.000 0.641 19 G HN 1.234 nan 8.290 nan 0.000 0.533 20 G N -1.480 106.874 108.800 -0.743 0.000 2.249 20 G HA2 0.106 4.065 3.960 -0.001 0.000 0.273 20 G HA3 0.106 4.065 3.960 -0.001 0.000 0.273 20 G C 0.837 175.543 174.900 -0.323 0.000 1.036 20 G CA 1.283 45.780 45.100 -1.004 0.000 0.824 20 G HN 2.328 nan 8.290 nan 0.000 0.504 21 V N -1.833 117.992 119.914 -0.148 0.000 2.644 21 V HA 0.755 4.874 4.120 -0.001 0.000 0.295 21 V C 1.009 177.069 176.094 -0.057 0.000 1.053 21 V CA -1.573 60.727 62.300 0.000 0.000 0.987 21 V CB 1.538 33.394 31.823 0.054 0.000 1.006 21 V HN 0.304 nan 8.190 nan 0.000 0.472 22 I N 3.585 124.143 120.570 -0.020 0.000 2.496 22 I HA 0.247 4.416 4.170 -0.001 0.000 0.285 22 I C 1.103 177.156 176.117 -0.106 0.000 1.080 22 I CA 0.104 61.334 61.300 -0.116 0.000 1.404 22 I CB 0.913 38.847 38.000 -0.110 0.000 1.403 22 I HN 0.761 nan 8.210 nan 0.000 0.539 23 E N 4.368 124.494 120.200 -0.123 0.000 2.489 23 E HA 0.267 4.617 4.350 -0.001 0.000 0.204 23 E C 0.485 176.989 176.600 -0.160 0.000 1.006 23 E CA -0.055 56.288 56.400 -0.095 0.000 0.936 23 E CB 1.305 30.985 29.700 -0.032 0.000 1.002 23 E HN 0.860 nan 8.360 nan 0.000 0.488 24 G N 1.028 109.632 108.800 -0.327 0.000 2.596 24 G HA2 0.392 4.351 3.960 -0.001 0.000 0.296 24 G HA3 0.392 4.351 3.960 -0.001 0.000 0.296 24 G C -2.167 172.251 174.900 -0.802 0.000 1.513 24 G CA -0.700 43.815 45.100 -0.976 0.000 0.851 24 G HN -0.032 nan 8.290 nan 0.000 0.548 25 F N 1.899 121.133 119.950 -1.193 0.000 2.653 25 F HA 0.768 5.295 4.527 -0.001 0.000 0.327 25 F C -1.691 173.775 175.800 -0.557 0.000 1.195 25 F CA -2.094 55.560 58.000 -0.576 0.000 0.993 25 F CB 1.147 39.945 39.000 -0.337 0.000 1.259 25 F HN 0.531 nan 8.300 nan 0.000 0.478 26 W N 4.618 125.830 121.300 -0.147 0.000 2.950 26 W HA 0.495 5.155 4.660 -0.001 0.000 0.340 26 W C -0.817 175.526 176.519 -0.294 0.000 1.139 26 W CA -0.984 56.217 57.345 -0.240 0.000 1.188 26 W CB 2.334 31.739 29.460 -0.092 0.000 1.426 26 W HN 0.418 nan 8.180 nan 0.000 0.531 27 R N 2.653 123.112 120.500 -0.068 0.000 2.288 27 R HA 0.262 4.602 4.340 -0.001 0.000 0.326 27 R C 0.370 176.665 176.300 -0.010 0.000 0.959 27 R CA 0.243 56.298 56.100 -0.075 0.000 0.834 27 R CB 0.056 30.231 30.300 -0.209 0.000 1.157 27 R HN 0.537 nan 8.270 nan 0.000 0.470 28 D N 1.223 121.639 120.400 0.026 0.000 3.608 28 D HA -0.284 4.355 4.640 -0.001 0.000 0.152 28 D C 0.423 176.711 176.300 -0.020 0.000 0.971 28 D CA 2.699 56.700 54.000 0.001 0.000 1.072 28 D CB -0.916 39.884 40.800 -0.000 0.000 0.507 28 D HN 0.667 nan 8.370 nan 0.000 0.520 29 T N -2.203 112.334 114.554 -0.028 0.000 3.086 29 T HA 0.241 4.591 4.350 -0.001 0.000 0.250 29 T C 0.566 175.318 174.700 0.087 0.000 1.074 29 T CA 0.404 62.480 62.100 -0.040 0.000 0.988 29 T CB -0.106 68.729 68.868 -0.054 0.000 0.988 29 T HN 0.246 nan 8.240 nan 0.000 0.530 30 T N 5.587 120.191 114.554 0.084 0.000 2.749 30 T HA 0.395 4.745 4.350 -0.001 0.000 0.295 30 T C -2.753 172.014 174.700 0.111 0.000 0.936 30 T CA -1.241 60.898 62.100 0.066 0.000 1.060 30 T CB 1.193 70.014 68.868 -0.078 0.000 0.904 30 T HN 0.174 nan 8.240 nan 0.000 0.500 31 P HA 0.271 nan 4.420 nan 0.000 0.282 31 P C 0.343 177.575 177.300 -0.112 0.000 1.262 31 P CA -0.346 62.725 63.100 -0.049 0.000 0.773 31 P CB 0.872 32.579 31.700 0.012 0.000 0.879 32 L N 2.290 123.339 121.223 -0.290 0.000 2.298 32 L HA 0.170 4.509 4.340 -0.001 0.000 0.209 32 L C 1.057 177.920 176.870 -0.011 0.000 1.084 32 L CA 0.708 55.428 54.840 -0.199 0.000 0.816 32 L CB -0.207 41.501 42.059 -0.585 0.000 0.967 32 L HN 0.279 nan 8.230 nan 0.000 0.460 33 L N -0.508 120.628 121.223 -0.144 0.000 2.322 33 L HA 0.410 4.749 4.340 -0.001 0.000 0.269 33 L C 0.341 177.097 176.870 -0.190 0.000 1.012 33 L CA -0.827 53.901 54.840 -0.186 0.000 0.815 33 L CB 1.799 43.719 42.059 -0.233 0.000 1.295 33 L HN 0.013 nan 8.230 nan 0.000 0.438 34 R N 2.000 122.419 120.500 -0.136 0.000 2.502 34 R HA 0.092 4.432 4.340 -0.001 0.000 0.292 34 R C -2.355 173.842 176.300 -0.172 0.000 0.998 34 R CA -1.005 55.039 56.100 -0.093 0.000 1.056 34 R CB 0.415 30.659 30.300 -0.094 0.000 0.939 34 R HN 0.203 nan 8.270 nan 0.000 0.411 35 P HA 0.031 nan 4.420 nan 0.000 0.267 35 P C -0.501 176.746 177.300 -0.089 0.000 1.205 35 P CA 0.169 63.220 63.100 -0.082 0.000 0.765 35 P CB 1.046 32.823 31.700 0.130 0.000 0.828 36 G N 2.514 111.253 108.800 -0.102 0.000 2.569 36 G HA2 0.052 4.011 3.960 -0.001 0.000 0.249 36 G HA3 0.052 4.011 3.960 -0.001 0.000 0.249 36 G C 0.520 175.395 174.900 -0.042 0.000 1.216 36 G CA -0.506 44.533 45.100 -0.100 0.000 0.845 36 G HN 0.399 nan 8.290 nan 0.000 0.568 37 K N -0.072 120.288 120.400 -0.066 0.000 2.459 37 K HA 0.040 4.359 4.320 -0.001 0.000 0.193 37 K C 0.526 177.111 176.600 -0.026 0.000 1.030 37 K CA 0.154 56.419 56.287 -0.037 0.000 1.026 37 K CB 0.063 32.532 32.500 -0.052 0.000 0.809 37 K HN 0.572 nan 8.250 nan 0.000 0.504 38 K N 0.532 120.914 120.400 -0.030 0.000 3.077 38 K HA -0.170 4.149 4.320 -0.001 0.000 0.264 38 K C 0.648 177.228 176.600 -0.032 0.000 1.008 38 K CA 0.649 56.920 56.287 -0.026 0.000 0.740 38 K CB -1.865 30.629 32.500 -0.010 0.000 1.273 38 K HN 0.355 nan 8.250 nan 0.000 0.477 39 S N -1.589 114.086 115.700 -0.042 0.000 2.503 39 S HA 0.222 4.691 4.470 -0.001 0.000 0.215 39 S C 1.485 176.059 174.600 -0.045 0.000 1.003 39 S CA 0.540 58.715 58.200 -0.042 0.000 0.910 39 S CB 0.863 64.034 63.200 -0.048 0.000 0.790 39 S HN 0.899 nan 8.310 nan 0.000 0.514 40 G N 0.495 109.266 108.800 -0.048 0.000 2.159 40 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.256 40 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.256 40 G C -0.036 174.819 174.900 -0.074 0.000 0.977 40 G CA 0.085 45.154 45.100 -0.052 0.000 0.652 40 G HN 0.769 nan 8.290 nan 0.000 0.531 41 V N 0.905 120.772 119.914 -0.078 0.000 2.347 41 V HA 0.662 4.781 4.120 -0.001 0.000 0.280 41 V C 1.487 177.527 176.094 -0.091 0.000 1.021 41 V CA 0.237 62.479 62.300 -0.098 0.000 0.847 41 V CB 1.025 32.801 31.823 -0.079 0.000 0.990 41 V HN 0.749 nan 8.190 nan 0.000 0.444 42 A N 3.936 126.682 122.820 -0.124 0.000 1.978 42 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 42 A C 2.157 179.780 177.584 0.065 0.000 1.170 42 A CA 2.277 54.281 52.037 -0.055 0.000 0.636 42 A CB -0.546 18.344 19.000 -0.183 0.000 0.810 42 A HN 0.949 nan 8.150 nan 0.000 0.448 43 T N -3.082 111.495 114.554 0.039 0.000 3.163 43 T HA -0.021 4.329 4.350 -0.001 0.000 0.260 43 T C 0.598 175.199 174.700 -0.165 0.000 1.156 43 T CA 1.186 63.351 62.100 0.108 0.000 1.072 43 T CB -0.163 68.781 68.868 0.127 0.000 0.937 43 T HN 0.354 nan 8.240 nan 0.000 0.528 44 D N 1.077 121.374 120.400 -0.172 0.000 2.369 44 D HA 0.445 5.085 4.640 -0.001 0.000 0.211 44 D C 1.043 177.176 176.300 -0.279 0.000 1.077 44 D CA 0.009 53.863 54.000 -0.243 0.000 0.842 44 D CB 0.435 41.150 40.800 -0.141 0.000 0.947 44 D HN 0.612 nan 8.370 nan 0.000 0.509 45 A N -0.090 122.588 122.820 -0.236 0.000 2.336 45 A HA 0.446 4.766 4.320 -0.001 0.000 0.291 45 A C 1.442 178.881 177.584 -0.242 0.000 1.266 45 A CA -0.238 51.706 52.037 -0.156 0.000 0.891 45 A CB 0.675 19.673 19.000 -0.002 0.000 1.366 45 A HN -0.007 nan 8.150 nan 0.000 0.507 46 S N -1.929 113.694 115.700 -0.128 0.000 2.458 46 S HA 0.151 4.620 4.470 -0.001 0.000 0.223 46 S C 0.295 174.912 174.600 0.029 0.000 1.019 46 S CA 0.773 58.901 58.200 -0.120 0.000 0.937 46 S CB -0.417 62.670 63.200 -0.189 0.000 0.788 46 S HN 0.926 nan 8.310 nan 0.000 0.511 47 C N 1.487 120.843 119.300 0.093 0.000 3.247 47 C HA 0.641 5.101 4.460 -0.001 0.000 0.375 47 C C -2.110 173.004 174.990 0.208 0.000 1.102 47 C CA -1.414 57.651 59.018 0.079 0.000 1.227 47 C CB 0.176 27.897 27.740 -0.032 0.000 1.586 47 C HN 0.437 nan 8.230 nan 0.000 0.544 48 F N 3.774 123.813 119.950 0.148 0.000 2.588 48 F HA 0.964 5.490 4.527 -0.001 0.000 0.314 48 F C -2.847 172.984 175.800 0.051 0.000 1.069 48 F CA -2.676 55.384 58.000 0.100 0.000 0.931 48 F CB 1.066 40.137 39.000 0.117 0.000 1.260 48 F HN 0.382 nan 8.300 nan 0.000 0.465 49 P HA 0.405 nan 4.420 nan 0.000 0.284 49 P C -1.281 175.962 177.300 -0.096 0.000 1.258 49 P CA -0.383 62.656 63.100 -0.102 0.000 0.824 49 P CB 2.199 33.872 31.700 -0.044 0.000 1.038 50 L N 2.523 123.539 121.223 -0.346 0.000 2.294 50 L HA 0.651 4.991 4.340 -0.001 0.000 0.283 50 L C -0.048 176.662 176.870 -0.266 0.000 1.015 50 L CA -0.795 53.864 54.840 -0.302 0.000 0.831 50 L CB 1.725 43.584 42.059 -0.333 0.000 1.217 50 L HN 0.146 nan 8.230 nan 0.000 0.420 51 V N 5.836 125.624 119.914 -0.210 0.000 2.852 51 V HA 0.475 4.595 4.120 -0.001 0.000 0.300 51 V C -2.245 173.628 176.094 -0.369 0.000 1.205 51 V CA -0.855 61.294 62.300 -0.253 0.000 0.940 51 V CB 3.353 35.098 31.823 -0.130 0.000 1.047 51 V HN 0.540 nan 8.190 nan 0.000 0.429 52 P HA 0.268 nan 4.420 nan 0.000 0.266 52 P C -0.499 176.557 177.300 -0.406 0.000 1.381 52 P CA 0.203 62.922 63.100 -0.636 0.000 0.940 52 P CB -0.408 30.649 31.700 -1.072 0.000 1.435 53 F N -2.737 117.009 119.950 -0.340 0.000 2.858 53 F HA 0.766 5.293 4.527 -0.000 0.000 0.319 53 F C -1.786 174.023 175.800 0.016 0.000 1.166 53 F CA -1.870 56.039 58.000 -0.152 0.000 0.899 53 F CB 0.293 39.134 39.000 -0.265 0.000 1.332 53 F HN -0.159 nan 8.300 nan 0.000 0.461 54 A N 1.821 124.954 122.820 0.521 0.000 2.306 54 A HA 0.745 5.065 4.320 -0.001 0.000 0.330 54 A C 0.216 177.964 177.584 0.274 0.000 1.146 54 A CA -0.061 52.106 52.037 0.216 0.000 0.827 54 A CB 0.661 19.665 19.000 0.007 0.000 1.178 54 A HN 1.179 nan 8.150 nan 0.000 0.490 55 N N -0.703 118.087 118.700 0.150 0.000 1.597 55 N HA -0.165 4.574 4.740 -0.001 0.000 0.143 55 N C -0.380 175.083 175.510 -0.078 0.000 0.872 55 N CA 1.274 54.213 53.050 -0.186 0.000 0.924 55 N CB -0.502 37.802 38.487 -0.306 0.000 1.077 55 N HN 0.852 nan 8.380 nan 0.000 0.604 56 R N -0.029 120.442 120.500 -0.047 0.000 2.832 56 R HA 0.674 5.014 4.340 -0.001 0.000 0.271 56 R C -0.862 175.451 176.300 0.022 0.000 0.996 56 R CA -0.827 55.298 56.100 0.042 0.000 0.977 56 R CB 1.801 32.053 30.300 -0.080 0.000 1.168 56 R HN 0.243 nan 8.270 nan 0.000 0.482 57 V N 2.178 122.125 119.914 0.056 0.000 2.313 57 V HA 0.139 4.258 4.120 -0.001 0.000 0.278 57 V C 0.079 176.258 176.094 0.142 0.000 1.017 57 V CA -0.782 61.455 62.300 -0.106 0.000 0.823 57 V CB 1.156 32.776 31.823 -0.337 0.000 1.010 57 V HN 0.953 nan 8.190 nan 0.000 0.443 58 S N 3.464 119.262 115.700 0.164 0.000 2.546 58 S HA 0.410 4.879 4.470 -0.001 0.000 0.290 58 S C 1.330 176.179 174.600 0.415 0.000 1.290 58 S CA 0.395 58.746 58.200 0.252 0.000 1.069 58 S CB 0.697 63.995 63.200 0.164 0.000 0.846 58 S HN 2.099 nan 8.310 nan 0.000 0.495 59 G N 2.638 111.736 108.800 0.496 0.000 2.176 59 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.253 59 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.253 59 G C 0.334 175.341 174.900 0.177 0.000 0.979 59 G CA -0.060 45.199 45.100 0.264 0.000 0.641 59 G HN 1.112 nan 8.290 nan 0.000 0.530 60 N N -0.935 117.913 118.700 0.247 0.000 2.735 60 N HA -0.181 4.559 4.740 -0.001 0.000 0.248 60 N C 0.433 176.030 175.510 0.146 0.000 1.083 60 N CA 2.204 55.356 53.050 0.171 0.000 0.703 60 N CB -0.690 37.833 38.487 0.059 0.000 1.005 60 N HN 1.375 nan 8.380 nan 0.000 0.550 61 R N -0.918 119.710 120.500 0.213 0.000 2.716 61 R HA 0.821 5.161 4.340 -0.001 0.000 0.271 61 R C -0.803 175.725 176.300 0.379 0.000 1.028 61 R CA -1.019 55.192 56.100 0.186 0.000 0.883 61 R CB 0.643 30.997 30.300 0.090 0.000 1.250 61 R HN 0.028 nan 8.270 nan 0.000 0.465 62 F N -2.201 117.855 119.950 0.177 0.000 2.744 62 F HA 0.729 5.255 4.527 -0.001 0.000 0.311 62 F C -1.827 174.138 175.800 0.275 0.000 1.144 62 F CA -1.364 56.783 58.000 0.244 0.000 0.938 62 F CB 1.131 40.227 39.000 0.159 0.000 1.292 62 F HN 0.295 nan 8.300 nan 0.000 0.444 63 V N 2.754 122.916 119.914 0.414 0.000 2.435 63 V HA 0.362 4.482 4.120 -0.001 0.000 0.290 63 V C -1.240 175.193 176.094 0.564 0.000 1.030 63 V CA -0.517 61.963 62.300 0.301 0.000 0.881 63 V CB 1.721 33.650 31.823 0.177 0.000 0.983 63 V HN 0.854 nan 8.190 nan 0.000 0.445 64 W N 4.909 126.398 121.300 0.315 0.000 2.830 64 W HA 0.361 5.021 4.660 -0.000 0.000 0.335 64 W C -0.180 176.461 176.519 0.204 0.000 1.043 64 W CA -0.717 56.810 57.345 0.304 0.000 1.239 64 W CB 1.718 31.416 29.460 0.395 0.000 1.378 64 W HN 0.791 nan 8.180 nan 0.000 0.456 65 Q N 3.669 123.130 119.800 -0.565 0.000 2.439 65 Q HA -0.219 4.120 4.340 -0.001 0.000 0.325 65 Q C 1.069 176.988 176.000 -0.135 0.000 1.372 65 Q CA 1.527 57.091 55.803 -0.398 0.000 0.909 65 Q CB -1.357 27.147 28.738 -0.390 0.000 1.167 65 Q HN 1.030 nan 8.270 nan 0.000 0.418 66 G N -0.125 108.617 108.800 -0.098 0.000 2.155 66 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.257 66 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.257 66 G C -0.030 174.833 174.900 -0.061 0.000 0.983 66 G CA 0.575 45.638 45.100 -0.062 0.000 0.676 66 G HN 0.493 nan 8.290 nan 0.000 0.528 67 R N 0.062 120.532 120.500 -0.051 0.000 2.621 67 R HA 0.591 4.931 4.340 -0.001 0.000 0.292 67 R C -0.669 175.451 176.300 -0.300 0.000 0.969 67 R CA -0.772 55.208 56.100 -0.200 0.000 0.887 67 R CB 1.100 31.231 30.300 -0.282 0.000 1.180 67 R HN 0.129 nan 8.270 nan 0.000 0.450 68 E N 3.126 123.108 120.200 -0.364 0.000 2.167 68 E HA 0.173 4.522 4.350 -0.001 0.000 0.284 68 E C -1.719 174.555 176.600 -0.543 0.000 1.016 68 E CA -0.163 56.046 56.400 -0.318 0.000 0.817 68 E CB 0.540 30.129 29.700 -0.184 0.000 1.080 68 E HN 0.421 nan 8.360 nan 0.000 0.397 69 Y N 2.538 122.567 120.300 -0.452 0.000 2.409 69 Y HA 0.394 4.944 4.550 -0.001 0.000 0.339 69 Y C -0.001 175.659 175.900 -0.400 0.000 1.033 69 Y CA -0.655 57.130 58.100 -0.525 0.000 1.094 69 Y CB 1.929 39.798 38.460 -0.985 0.000 1.210 69 Y HN 0.427 nan 8.280 nan 0.000 0.456 70 Q N 3.293 123.054 119.800 -0.066 0.000 2.337 70 Q HA 0.604 4.943 4.340 -0.001 0.000 0.270 70 Q C -1.482 174.525 176.000 0.012 0.000 1.043 70 Q CA -0.835 54.954 55.803 -0.023 0.000 0.794 70 Q CB 2.934 31.656 28.738 -0.026 0.000 1.281 70 Q HN 0.583 nan 8.270 nan 0.000 0.446 71 L N 1.451 122.687 121.223 0.022 0.000 2.334 71 L HA 0.487 4.826 4.340 -0.001 0.000 0.272 71 L C -0.179 176.713 176.870 0.038 0.000 1.020 71 L CA -0.714 54.115 54.840 -0.017 0.000 0.812 71 L CB 1.574 43.575 42.059 -0.096 0.000 1.264 71 L HN 0.457 nan 8.230 nan 0.000 0.439 72 Q N 1.939 121.786 119.800 0.079 0.000 2.345 72 Q HA 0.435 4.774 4.340 -0.001 0.000 0.268 72 Q C -2.408 173.703 176.000 0.185 0.000 1.054 72 Q CA -2.020 53.845 55.803 0.104 0.000 0.835 72 Q CB 2.088 30.878 28.738 0.087 0.000 1.339 72 Q HN 0.313 nan 8.270 nan 0.000 0.447 73 P HA -0.065 nan 4.420 nan 0.000 0.266 73 P C -0.495 176.837 177.300 0.053 0.000 1.195 73 P CA 0.273 63.419 63.100 0.077 0.000 0.768 73 P CB 0.611 32.312 31.700 0.001 0.000 0.838 74 N N 1.351 120.035 118.700 -0.027 0.000 2.227 74 N HA 0.041 4.780 4.740 -0.001 0.000 0.196 74 N C 0.080 175.444 175.510 -0.244 0.000 1.142 74 N CA 0.051 53.037 53.050 -0.107 0.000 0.887 74 N CB -0.065 38.322 38.487 -0.167 0.000 1.022 74 N HN 0.264 nan 8.380 nan 0.000 0.500 75 V N -3.513 116.202 119.914 -0.331 0.000 2.823 75 V HA 0.480 4.599 4.120 -0.001 0.000 0.312 75 V C 0.986 176.852 176.094 -0.380 0.000 1.072 75 V CA -0.695 61.315 62.300 -0.484 0.000 0.937 75 V CB 1.907 33.176 31.823 -0.922 0.000 1.013 75 V HN -0.055 nan 8.190 nan 0.000 0.430 76 E N 3.387 123.457 120.200 -0.217 0.000 2.204 76 E HA -0.083 4.266 4.350 -0.001 0.000 0.194 76 E C 1.335 177.974 176.600 0.065 0.000 0.989 76 E CA 2.077 58.456 56.400 -0.034 0.000 0.824 76 E CB -0.015 29.717 29.700 0.054 0.000 0.756 76 E HN 0.978 nan 8.360 nan 0.000 0.477 77 W N -0.533 120.828 121.300 0.101 0.000 3.290 77 W HA 0.369 5.029 4.660 -0.001 0.000 0.287 77 W C 0.199 176.914 176.519 0.327 0.000 1.288 77 W CA -0.191 57.263 57.345 0.181 0.000 1.725 77 W CB 0.061 29.613 29.460 0.153 0.000 1.103 77 W HN 0.029 nan 8.180 nan 0.000 0.670 78 D N 0.325 120.778 120.400 0.088 0.000 2.863 78 D HA 0.392 5.031 4.640 -0.001 0.000 0.245 78 D C 0.818 177.170 176.300 0.086 0.000 1.211 78 D CA -0.229 53.906 54.000 0.224 0.000 0.888 78 D CB 2.354 43.165 40.800 0.018 0.000 1.483 78 D HN -0.113 nan 8.370 nan 0.000 0.533 79 A N 3.263 126.155 122.820 0.121 0.000 2.019 79 A HA -0.097 4.223 4.320 -0.001 0.000 0.219 79 A C 0.560 178.082 177.584 -0.104 0.000 1.164 79 A CA 1.129 53.161 52.037 -0.008 0.000 0.644 79 A CB -0.450 18.518 19.000 -0.054 0.000 0.805 79 A HN 0.638 nan 8.150 nan 0.000 0.449 80 H N -2.560 116.559 119.070 0.081 0.000 2.473 80 H HA 0.411 4.966 4.556 -0.001 0.000 0.327 80 H C -0.459 174.919 175.328 0.084 0.000 1.105 80 H CA -0.450 55.659 56.048 0.102 0.000 1.280 80 H CB 0.400 30.230 29.762 0.113 0.000 1.450 80 H HN 0.361 nan 8.280 nan 0.000 0.492 81 Y N 3.265 123.622 120.300 0.095 0.000 2.895 81 Y HA 0.093 4.642 4.550 -0.001 0.000 0.334 81 Y C -0.917 175.011 175.900 0.047 0.000 1.261 81 Y CA 0.080 58.219 58.100 0.066 0.000 1.560 81 Y CB 0.058 38.582 38.460 0.107 0.000 1.253 81 Y HN 0.494 nan 8.280 nan 0.000 0.582 82 L N 7.243 128.222 121.223 -0.406 0.000 2.409 82 L HA 0.388 4.728 4.340 -0.001 0.000 0.272 82 L C -0.647 175.908 176.870 -0.525 0.000 0.980 82 L CA -0.686 53.905 54.840 -0.416 0.000 0.826 82 L CB 0.996 42.843 42.059 -0.355 0.000 1.268 82 L HN 0.865 nan 8.230 nan 0.000 0.407 83 H N 2.990 121.758 119.070 -0.504 0.000 2.958 83 H HA -0.130 4.426 4.556 -0.001 0.000 0.274 83 H C 0.840 175.768 175.328 -0.666 0.000 1.184 83 H CA 1.186 56.814 56.048 -0.700 0.000 1.143 83 H CB -1.560 27.443 29.762 -1.266 0.000 1.297 83 H HN 1.307 nan 8.280 nan 0.000 0.356 84 G N -0.219 108.214 108.800 -0.611 0.000 2.593 84 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.237 84 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.237 84 G C 0.530 175.378 174.900 -0.088 0.000 1.312 84 G CA 0.351 45.187 45.100 -0.439 0.000 0.896 84 G HN 0.338 nan 8.290 nan 0.000 0.574 85 D N 0.320 120.745 120.400 0.041 0.000 2.454 85 D HA 0.139 4.778 4.640 -0.001 0.000 0.219 85 D C 2.329 178.682 176.300 0.089 0.000 1.081 85 D CA 1.039 55.076 54.000 0.062 0.000 0.867 85 D CB -0.203 40.511 40.800 -0.142 0.000 1.054 85 D HN 0.737 nan 8.370 nan 0.000 0.500 86 G N 2.023 110.943 108.800 0.200 0.000 2.476 86 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 86 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 86 G C 1.423 176.520 174.900 0.329 0.000 1.164 86 G CA 0.958 46.173 45.100 0.191 0.000 0.768 86 G HN 0.343 nan 8.290 nan 0.000 0.560 87 W N 0.853 122.154 121.300 0.002 0.000 2.468 87 W HA 0.148 4.808 4.660 -0.001 0.000 0.262 87 W C 1.237 177.661 176.519 -0.157 0.000 1.241 87 W CA 0.407 57.691 57.345 -0.102 0.000 1.232 87 W CB -1.051 28.205 29.460 -0.339 0.000 1.124 87 W HN 0.247 nan 8.180 nan 0.000 0.597 88 L N 0.381 121.345 121.223 -0.431 0.000 2.616 88 L HA 0.409 4.748 4.340 -0.001 0.000 0.229 88 L C 1.442 178.164 176.870 -0.246 0.000 1.110 88 L CA 0.223 54.763 54.840 -0.500 0.000 0.884 88 L CB -0.454 41.228 42.059 -0.627 0.000 1.115 88 L HN -0.087 nan 8.230 nan 0.000 0.481 89 G N -0.064 108.583 108.800 -0.256 0.000 2.462 89 G HA2 0.322 4.281 3.960 -0.001 0.000 0.319 89 G HA3 0.322 4.281 3.960 -0.001 0.000 0.319 89 G C -1.002 173.874 174.900 -0.040 0.000 1.171 89 G CA -0.290 44.626 45.100 -0.306 0.000 0.920 89 G HN 0.020 nan 8.290 nan 0.000 0.499 90 E N -0.093 120.162 120.200 0.092 0.000 2.174 90 E HA 0.283 4.632 4.350 -0.001 0.000 0.282 90 E C -0.906 175.896 176.600 0.336 0.000 0.992 90 E CA -0.695 55.843 56.400 0.230 0.000 0.803 90 E CB 0.822 30.615 29.700 0.156 0.000 1.090 90 E HN 0.386 nan 8.360 nan 0.000 0.396 91 W N 2.220 123.594 121.300 0.123 0.000 2.415 91 W HA 0.339 4.999 4.660 -0.001 0.000 0.355 91 W C -0.252 176.359 176.519 0.153 0.000 1.161 91 W CA -0.413 57.043 57.345 0.185 0.000 1.315 91 W CB 0.857 30.410 29.460 0.156 0.000 1.261 91 W HN 0.405 nan 8.180 nan 0.000 0.636 92 Q N 0.779 120.796 119.800 0.362 0.000 2.337 92 Q HA 0.384 4.723 4.340 -0.001 0.000 0.266 92 Q C -0.762 175.353 176.000 0.191 0.000 1.023 92 Q CA -0.588 55.354 55.803 0.232 0.000 0.829 92 Q CB 1.964 30.793 28.738 0.151 0.000 1.306 92 Q HN 0.503 nan 8.270 nan 0.000 0.449 93 C N 2.946 122.313 119.300 0.112 0.000 2.499 93 C HA 0.480 4.939 4.460 -0.001 0.000 0.386 93 C C 1.355 176.366 174.990 0.035 0.000 1.293 93 C CA -0.175 58.824 59.018 -0.031 0.000 1.884 93 C CB -0.800 26.782 27.740 -0.263 0.000 2.509 93 C HN 0.843 nan 8.230 nan 0.000 0.566 94 V N 3.208 123.146 119.914 0.041 0.000 3.621 94 V HA 0.386 4.506 4.120 -0.001 0.000 0.263 94 V C 0.542 176.669 176.094 0.055 0.000 1.272 94 V CA 0.715 63.050 62.300 0.058 0.000 1.080 94 V CB -0.455 31.410 31.823 0.070 0.000 0.816 94 V HN 0.895 nan 8.190 nan 0.000 0.451 95 S N -0.481 115.247 115.700 0.047 0.000 2.543 95 S HA 0.542 5.011 4.470 -0.001 0.000 0.274 95 S C -1.537 173.131 174.600 0.112 0.000 1.149 95 S CA -0.461 57.785 58.200 0.077 0.000 0.866 95 S CB 1.591 64.838 63.200 0.079 0.000 1.111 95 S HN 0.745 nan 8.310 nan 0.000 0.457 96 H N 1.779 120.856 119.070 0.010 0.000 3.149 96 H HA 0.586 5.141 4.556 -0.001 0.000 0.334 96 H C -1.260 174.100 175.328 0.054 0.000 1.000 96 H CA -0.425 55.634 56.048 0.020 0.000 1.415 96 H CB 1.349 31.124 29.762 0.022 0.000 1.819 96 H HN 0.611 nan 8.280 nan 0.000 0.486 97 S N 2.607 118.377 115.700 0.116 0.000 2.810 97 S HA 0.094 4.564 4.470 -0.001 0.000 0.315 97 S C 0.443 175.034 174.600 -0.015 0.000 1.138 97 S CA -0.811 57.383 58.200 -0.010 0.000 0.889 97 S CB 1.457 64.696 63.200 0.064 0.000 1.236 97 S HN 0.711 nan 8.310 nan 0.000 0.548 98 D N 1.807 122.200 120.400 -0.011 0.000 2.149 98 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 98 D C 0.780 177.134 176.300 0.091 0.000 0.990 98 D CA 1.541 55.549 54.000 0.013 0.000 0.839 98 D CB -0.169 40.628 40.800 -0.005 0.000 0.948 98 D HN 0.649 nan 8.370 nan 0.000 0.460 99 D N -1.481 118.995 120.400 0.127 0.000 2.540 99 D HA 0.069 4.709 4.640 -0.001 0.000 0.229 99 D C -0.267 176.134 176.300 0.168 0.000 1.250 99 D CA -0.325 53.758 54.000 0.137 0.000 0.817 99 D CB -0.062 40.836 40.800 0.164 0.000 1.060 99 D HN 0.037 nan 8.370 nan 0.000 0.508 100 S N -0.509 115.328 115.700 0.229 0.000 2.564 100 S HA 0.740 5.209 4.470 -0.001 0.000 0.274 100 S C -1.342 173.406 174.600 0.246 0.000 1.124 100 S CA -0.921 57.439 58.200 0.267 0.000 0.869 100 S CB 2.401 65.775 63.200 0.290 0.000 1.105 100 S HN 0.172 nan 8.310 nan 0.000 0.472 101 L N 1.125 122.479 121.223 0.218 0.000 2.472 101 L HA 0.834 5.173 4.340 -0.001 0.000 0.260 101 L C -1.603 175.384 176.870 0.194 0.000 0.963 101 L CA -0.179 54.737 54.840 0.127 0.000 0.829 101 L CB 1.917 43.942 42.059 -0.056 0.000 1.348 101 L HN 1.191 nan 8.230 nan 0.000 0.408 102 C N 5.522 124.887 119.300 0.107 0.000 2.431 102 C HA 0.785 5.245 4.460 -0.001 0.000 0.321 102 C C -1.014 174.044 174.990 0.113 0.000 1.202 102 C CA -0.703 58.400 59.018 0.140 0.000 1.398 102 C CB 0.315 28.122 27.740 0.112 0.000 2.047 102 C HN 0.810 nan 8.230 nan 0.000 0.465 103 L N 6.151 127.507 121.223 0.222 0.000 2.333 103 L HA 0.893 5.233 4.340 -0.001 0.000 0.269 103 L C -0.169 177.013 176.870 0.521 0.000 1.010 103 L CA -0.689 54.345 54.840 0.323 0.000 0.818 103 L CB 1.845 44.120 42.059 0.360 0.000 1.306 103 L HN 0.597 nan 8.230 nan 0.000 0.430 104 V N -0.767 119.434 119.914 0.477 0.000 2.876 104 V HA 0.629 4.749 4.120 -0.001 0.000 0.312 104 V C -1.702 174.443 176.094 0.085 0.000 1.085 104 V CA -0.748 61.729 62.300 0.295 0.000 0.945 104 V CB 1.964 33.872 31.823 0.141 0.000 1.017 104 V HN 0.649 nan 8.190 nan 0.000 0.428 105 Y N 1.586 121.594 120.300 -0.486 0.000 2.457 105 Y HA 0.734 5.283 4.550 -0.001 0.000 0.343 105 Y C -0.626 175.043 175.900 -0.385 0.000 0.994 105 Y CA -0.793 56.881 58.100 -0.710 0.000 1.031 105 Y CB 2.221 39.678 38.460 -1.673 0.000 1.246 105 Y HN 1.009 nan 8.280 nan 0.000 0.449 106 E N 3.925 123.571 120.200 -0.923 0.000 2.187 106 E HA 0.316 4.666 4.350 -0.001 0.000 0.268 106 E C -1.965 173.948 176.600 -1.145 0.000 0.896 106 E CA -0.791 55.133 56.400 -0.794 0.000 0.766 106 E CB 0.899 30.341 29.700 -0.430 0.000 1.142 106 E HN 0.768 nan 8.360 nan 0.000 0.408 107 H N 1.907 120.295 119.070 -1.137 0.000 2.547 107 H HA 0.435 4.991 4.556 -0.001 0.000 0.342 107 H C -1.030 173.878 175.328 -0.699 0.000 1.048 107 H CA -0.570 54.908 56.048 -0.949 0.000 1.204 107 H CB 0.835 29.939 29.762 -1.097 0.000 1.493 107 H HN 0.267 nan 8.280 nan 0.000 0.511 108 R N 2.101 122.037 120.500 -0.940 0.000 2.711 108 R HA 0.444 4.783 4.340 -0.001 0.000 0.350 108 R C -0.840 174.897 176.300 -0.938 0.000 1.146 108 R CA -0.205 55.250 56.100 -1.075 0.000 1.190 108 R CB -1.492 28.407 30.300 -0.670 0.000 1.312 108 R HN 0.685 nan 8.270 nan 0.000 0.635 109 S N -1.480 113.789 115.700 -0.719 0.000 2.638 109 S HA 0.922 5.391 4.470 -0.001 0.000 0.274 109 S C 0.599 175.341 174.600 0.237 0.000 1.157 109 S CA -0.360 57.739 58.200 -0.168 0.000 0.826 109 S CB 1.696 64.777 63.200 -0.199 0.000 1.139 109 S HN 1.623 nan 8.310 nan 0.000 0.474 110 G N 0.121 109.080 108.800 0.266 0.000 2.601 110 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.252 110 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.252 110 G C 0.542 175.615 174.900 0.287 0.000 1.294 110 G CA 0.014 45.287 45.100 0.289 0.000 0.912 110 G HN 1.508 nan 8.290 nan 0.000 0.574 111 V N -0.213 119.851 119.914 0.250 0.000 2.346 111 V HA 0.124 4.244 4.120 -0.001 0.000 0.244 111 V C 1.170 177.315 176.094 0.085 0.000 1.037 111 V CA 2.078 64.463 62.300 0.140 0.000 1.029 111 V CB -0.550 31.349 31.823 0.128 0.000 0.663 111 V HN 0.451 nan 8.190 nan 0.000 0.454 112 Y N -0.036 120.381 120.300 0.195 0.000 2.328 112 Y HA 0.482 5.031 4.550 -0.001 0.000 0.337 112 Y C 0.296 176.546 175.900 0.583 0.000 1.008 112 Y CA -0.708 57.560 58.100 0.279 0.000 1.129 112 Y CB 0.464 39.048 38.460 0.207 0.000 1.185 112 Y HN 0.248 nan 8.280 nan 0.000 0.476 113 H N 3.971 123.284 119.070 0.404 0.000 2.469 113 H HA 0.498 5.054 4.556 -0.001 0.000 0.342 113 H C -1.243 174.283 175.328 0.330 0.000 1.115 113 H CA -0.923 55.253 56.048 0.214 0.000 1.204 113 H CB 1.580 31.395 29.762 0.088 0.000 1.492 113 H HN 0.726 nan 8.280 nan 0.000 0.499 114 Y N -0.310 120.150 120.300 0.267 0.000 2.741 114 Y HA 0.391 4.940 4.550 -0.001 0.000 0.339 114 Y C -1.676 174.240 175.900 0.028 0.000 1.226 114 Y CA -1.372 56.840 58.100 0.188 0.000 1.072 114 Y CB 1.254 39.910 38.460 0.326 0.000 1.331 114 Y HN 0.450 nan 8.280 nan 0.000 0.453 115 R N 1.766 122.381 120.500 0.191 0.000 2.562 115 R HA 0.827 5.167 4.340 -0.001 0.000 0.298 115 R C -2.110 174.302 176.300 0.187 0.000 0.961 115 R CA -1.029 55.111 56.100 0.067 0.000 0.881 115 R CB 2.252 32.549 30.300 -0.005 0.000 1.159 115 R HN 0.861 nan 8.270 nan 0.000 0.450 116 V N 3.302 123.299 119.914 0.137 0.000 2.789 116 V HA 0.589 4.709 4.120 -0.001 0.000 0.311 116 V C -1.043 175.150 176.094 0.164 0.000 1.073 116 V CA -0.358 62.037 62.300 0.158 0.000 0.921 116 V CB 2.308 34.260 31.823 0.215 0.000 1.009 116 V HN 0.975 nan 8.190 nan 0.000 0.426 117 S N 5.099 120.930 115.700 0.217 0.000 2.501 117 S HA 0.700 5.170 4.470 -0.001 0.000 0.301 117 S C -0.800 173.998 174.600 0.329 0.000 1.096 117 S CA -0.639 57.732 58.200 0.284 0.000 1.063 117 S CB 1.782 65.082 63.200 0.166 0.000 1.042 117 S HN 0.926 nan 8.310 nan 0.000 0.494 118 Q N 1.257 121.277 119.800 0.368 0.000 2.309 118 Q HA 0.630 4.970 4.340 -0.001 0.000 0.270 118 Q C -1.295 174.699 176.000 -0.011 0.000 1.023 118 Q CA -0.698 55.176 55.803 0.118 0.000 0.758 118 Q CB 1.693 30.433 28.738 0.002 0.000 1.247 118 Q HN 1.004 nan 8.270 nan 0.000 0.455 119 A N 3.806 126.549 122.820 -0.128 0.000 2.317 119 A HA 0.791 5.111 4.320 -0.001 0.000 0.327 119 A C -1.406 176.003 177.584 -0.292 0.000 1.178 119 A CA -0.357 51.636 52.037 -0.074 0.000 0.817 119 A CB 0.496 19.498 19.000 0.003 0.000 1.189 119 A HN 0.658 nan 8.150 nan 0.000 0.489 120 F N 1.272 121.236 119.950 0.023 0.000 2.520 120 F HA 0.513 5.040 4.527 -0.001 0.000 0.322 120 F C 0.298 176.147 175.800 0.082 0.000 1.103 120 F CA -0.166 57.830 58.000 -0.007 0.000 0.926 120 F CB 2.012 40.976 39.000 -0.060 0.000 1.154 120 F HN 0.695 nan 8.300 nan 0.000 0.453 121 H N 3.871 122.992 119.070 0.085 0.000 2.865 121 H HA 0.563 5.118 4.556 -0.001 0.000 0.362 121 H C -1.867 173.474 175.328 0.021 0.000 1.114 121 H CA -0.681 55.399 56.048 0.054 0.000 1.208 121 H CB 2.016 31.790 29.762 0.021 0.000 1.727 121 H HN 0.599 nan 8.280 nan 0.000 0.534 122 L N 4.171 125.130 121.223 -0.440 0.000 2.341 122 L HA 0.315 4.654 4.340 -0.001 0.000 0.278 122 L C 0.632 177.178 176.870 -0.539 0.000 1.005 122 L CA -0.510 54.146 54.840 -0.306 0.000 0.818 122 L CB 2.102 44.128 42.059 -0.056 0.000 1.259 122 L HN 0.740 nan 8.230 nan 0.000 0.418 123 T N -1.059 113.248 114.554 -0.413 0.000 2.819 123 T HA 0.488 4.838 4.350 -0.001 0.000 0.271 123 T C 1.024 175.454 174.700 -0.450 0.000 0.986 123 T CA 0.054 61.792 62.100 -0.604 0.000 0.989 123 T CB 1.421 70.091 68.868 -0.329 0.000 1.396 123 T HN 0.499 nan 8.240 nan 0.000 0.597 124 A N 0.452 123.043 122.820 -0.381 0.000 2.067 124 A HA 0.074 4.394 4.320 -0.001 0.000 0.219 124 A C 1.557 179.150 177.584 0.015 0.000 1.158 124 A CA 1.688 53.697 52.037 -0.047 0.000 0.661 124 A CB -0.843 18.179 19.000 0.036 0.000 0.801 124 A HN 0.925 nan 8.150 nan 0.000 0.452 125 D N -3.304 117.093 120.400 -0.005 0.000 2.525 125 D HA 0.116 4.756 4.640 -0.001 0.000 0.231 125 D C -0.160 176.200 176.300 0.101 0.000 1.216 125 D CA 0.396 54.434 54.000 0.064 0.000 0.813 125 D CB -0.285 40.538 40.800 0.039 0.000 1.108 125 D HN 0.068 nan 8.370 nan 0.000 0.524 126 T N 0.991 115.583 114.554 0.063 0.000 2.916 126 T HA 0.498 4.847 4.350 -0.001 0.000 0.298 126 T C -1.188 173.532 174.700 0.033 0.000 1.031 126 T CA -0.710 61.434 62.100 0.073 0.000 0.993 126 T CB 2.311 71.194 68.868 0.025 0.000 1.045 126 T HN 0.076 nan 8.240 nan 0.000 0.454 127 L N 2.972 124.203 121.223 0.015 0.000 2.296 127 L HA 0.711 5.050 4.340 -0.001 0.000 0.286 127 L C -0.487 176.301 176.870 -0.136 0.000 1.023 127 L CA 0.211 54.956 54.840 -0.158 0.000 0.812 127 L CB 1.221 42.964 42.059 -0.527 0.000 1.223 127 L HN 0.669 nan 8.230 nan 0.000 0.421 128 T N 4.707 119.207 114.554 -0.091 0.000 2.807 128 T HA 0.693 5.042 4.350 -0.001 0.000 0.279 128 T C -0.813 173.784 174.700 -0.171 0.000 0.993 128 T CA -0.432 61.605 62.100 -0.105 0.000 0.970 128 T CB 1.502 70.369 68.868 -0.003 0.000 0.950 128 T HN 0.378 nan 8.240 nan 0.000 0.441 129 V N 2.580 122.295 119.914 -0.331 0.000 2.588 129 V HA 0.720 4.839 4.120 -0.001 0.000 0.304 129 V C 0.028 175.967 176.094 -0.258 0.000 1.042 129 V CA -0.730 61.292 62.300 -0.462 0.000 0.877 129 V CB 1.993 33.362 31.823 -0.756 0.000 0.996 129 V HN 0.934 nan 8.190 nan 0.000 0.425 130 T N 5.853 120.358 114.554 -0.082 0.000 2.841 130 T HA 0.701 5.051 4.350 -0.001 0.000 0.285 130 T C -1.116 173.694 174.700 0.184 0.000 0.991 130 T CA -0.288 61.886 62.100 0.123 0.000 0.966 130 T CB 0.764 69.656 68.868 0.039 0.000 0.962 130 T HN 0.472 nan 8.240 nan 0.000 0.438 131 L N 3.927 125.307 121.223 0.262 0.000 2.307 131 L HA 0.645 4.985 4.340 -0.001 0.000 0.284 131 L C -0.221 176.686 176.870 0.062 0.000 1.023 131 L CA -0.619 54.283 54.840 0.103 0.000 0.810 131 L CB 2.038 44.024 42.059 -0.123 0.000 1.231 131 L HN 0.625 nan 8.230 nan 0.000 0.423 132 S N 2.686 118.426 115.700 0.067 0.000 2.647 132 S HA 0.542 5.011 4.470 -0.001 0.000 0.300 132 S C -0.921 173.698 174.600 0.032 0.000 1.129 132 S CA -0.529 57.693 58.200 0.036 0.000 1.029 132 S CB 2.220 65.444 63.200 0.039 0.000 1.007 132 S HN 0.327 nan 8.310 nan 0.000 0.484 133 V N 3.584 123.485 119.914 -0.023 0.000 2.588 133 V HA 0.739 4.858 4.120 -0.001 0.000 0.304 133 V C -0.862 175.150 176.094 -0.136 0.000 1.042 133 V CA -0.042 62.234 62.300 -0.040 0.000 0.877 133 V CB 2.029 33.813 31.823 -0.064 0.000 0.996 133 V HN 0.891 nan 8.190 nan 0.000 0.425 134 T N 5.631 120.145 114.554 -0.066 0.000 2.792 134 T HA 0.343 4.693 4.350 -0.001 0.000 0.280 134 T C -0.334 174.325 174.700 -0.068 0.000 0.990 134 T CA -0.317 61.721 62.100 -0.105 0.000 0.960 134 T CB 0.969 69.824 68.868 -0.022 0.000 0.939 134 T HN 0.755 nan 8.240 nan 0.000 0.439 135 N N 2.446 121.023 118.700 -0.205 0.000 2.452 135 N HA 0.048 4.787 4.740 -0.001 0.000 0.266 135 N C 0.506 176.079 175.510 0.107 0.000 1.175 135 N CA 0.263 53.320 53.050 0.012 0.000 0.945 135 N CB 0.657 39.119 38.487 -0.043 0.000 1.063 135 N HN 0.597 nan 8.380 nan 0.000 0.472 136 Q N 1.411 121.333 119.800 0.204 0.000 2.159 136 Q HA 0.250 4.590 4.340 -0.001 0.000 0.217 136 Q C 0.689 176.790 176.000 0.168 0.000 0.818 136 Q CA -0.490 55.402 55.803 0.148 0.000 1.008 136 Q CB 0.880 29.689 28.738 0.118 0.000 1.148 136 Q HN 0.676 nan 8.270 nan 0.000 0.491 137 G N -0.154 108.750 108.800 0.174 0.000 2.525 137 G HA2 0.367 4.326 3.960 -0.001 0.000 0.287 137 G HA3 0.367 4.326 3.960 -0.001 0.000 0.287 137 G C 0.434 175.361 174.900 0.045 0.000 1.350 137 G CA 0.122 45.263 45.100 0.068 0.000 1.039 137 G HN 0.194 nan 8.290 nan 0.000 0.513 138 A N -1.447 121.375 122.820 0.003 0.000 2.238 138 A HA 0.380 4.699 4.320 -0.001 0.000 0.210 138 A C 0.713 178.325 177.584 0.047 0.000 1.179 138 A CA 0.594 52.645 52.037 0.024 0.000 0.827 138 A CB 0.076 19.081 19.000 0.009 0.000 0.856 138 A HN 0.430 nan 8.150 nan 0.000 0.488 139 E N -0.398 119.837 120.200 0.059 0.000 2.367 139 E HA 0.316 4.665 4.350 -0.001 0.000 0.273 139 E C -1.094 175.579 176.600 0.121 0.000 0.903 139 E CA -0.526 55.936 56.400 0.103 0.000 0.764 139 E CB 1.084 30.872 29.700 0.148 0.000 1.252 139 E HN 0.034 nan 8.360 nan 0.000 0.446 140 T N 2.117 116.780 114.554 0.181 0.000 2.902 140 T HA 0.278 4.628 4.350 -0.001 0.000 0.301 140 T C 0.309 175.124 174.700 0.192 0.000 1.012 140 T CA 0.348 62.587 62.100 0.231 0.000 1.151 140 T CB -0.033 69.030 68.868 0.325 0.000 0.946 140 T HN 0.164 nan 8.240 nan 0.000 0.542 141 L N 5.234 126.449 121.223 -0.013 0.000 2.359 141 L HA 0.561 4.901 4.340 -0.001 0.000 0.256 141 L C -2.332 174.223 176.870 -0.525 0.000 1.026 141 L CA -2.663 51.843 54.840 -0.558 0.000 0.828 141 L CB 2.876 44.501 42.059 -0.723 0.000 1.406 141 L HN 0.377 nan 8.230 nan 0.000 0.413 142 P HA 0.348 nan 4.420 nan 0.000 0.297 142 P C -1.402 175.616 177.300 -0.470 0.000 1.319 142 P CA -0.219 62.404 63.100 -0.795 0.000 0.810 142 P CB 0.848 31.730 31.700 -1.364 0.000 0.947 143 F N 1.839 121.598 119.950 -0.318 0.000 2.538 143 F HA 0.771 5.297 4.527 -0.001 0.000 0.325 143 F C 1.086 176.744 175.800 -0.237 0.000 1.066 143 F CA 0.072 57.943 58.000 -0.215 0.000 0.946 143 F CB 2.417 41.341 39.000 -0.126 0.000 1.199 143 F HN 0.419 nan 8.300 nan 0.000 0.473 144 G N -0.190 108.610 108.800 -0.001 0.000 2.708 144 G HA2 0.664 4.624 3.960 -0.001 0.000 0.289 144 G HA3 0.664 4.624 3.960 -0.001 0.000 0.289 144 G C -1.556 173.379 174.900 0.059 0.000 1.416 144 G CA -0.762 44.381 45.100 0.072 0.000 0.829 144 G HN 0.713 nan 8.290 nan 0.000 0.480 145 T N -2.971 111.608 114.554 0.042 0.000 2.864 145 T HA 0.932 5.281 4.350 -0.001 0.000 0.299 145 T C 0.030 174.611 174.700 -0.200 0.000 1.166 145 T CA -0.124 61.884 62.100 -0.155 0.000 1.007 145 T CB 2.002 70.731 68.868 -0.232 0.000 1.219 145 T HN 2.196 nan 8.240 nan 0.000 0.506 146 G N -0.760 107.740 108.800 -0.499 0.000 2.342 146 G HA2 0.514 4.474 3.960 -0.001 0.000 0.297 146 G HA3 0.514 4.474 3.960 -0.001 0.000 0.297 146 G C -2.357 172.157 174.900 -0.644 0.000 1.313 146 G CA -0.939 43.938 45.100 -0.370 0.000 0.830 146 G HN 0.718 nan 8.290 nan 0.000 0.506 147 W N -0.875 120.357 121.300 -0.112 0.000 3.062 147 W HA 0.507 5.166 4.660 -0.001 0.000 0.336 147 W C -1.118 175.212 176.519 -0.315 0.000 1.224 147 W CA -0.561 56.665 57.345 -0.198 0.000 1.159 147 W CB 2.151 31.523 29.460 -0.147 0.000 1.454 147 W HN 0.570 nan 8.180 nan 0.000 0.569 148 H N 2.731 121.550 119.070 -0.418 0.000 2.348 148 H HA 0.277 4.832 4.556 -0.001 0.000 0.232 148 H C -2.529 172.373 175.328 -0.711 0.000 1.419 148 H CA -1.790 53.778 56.048 -0.800 0.000 1.416 148 H CB 1.006 29.763 29.762 -1.675 0.000 1.510 148 H HN -0.163 nan 8.280 nan 0.000 0.507 149 P HA 0.136 nan 4.420 nan 0.000 0.282 149 P C -0.962 175.936 177.300 -0.670 0.000 1.249 149 P CA -0.305 62.498 63.100 -0.494 0.000 0.806 149 P CB 1.107 32.451 31.700 -0.593 0.000 0.984 150 Y N 1.615 121.591 120.300 -0.540 0.000 2.342 150 Y HA 0.408 4.958 4.550 -0.001 0.000 0.338 150 Y C 0.273 175.820 175.900 -0.587 0.000 0.965 150 Y CA -0.195 57.652 58.100 -0.422 0.000 1.159 150 Y CB 0.664 38.929 38.460 -0.325 0.000 1.157 150 Y HN 0.200 nan 8.280 nan 0.000 0.486 151 F N 4.467 124.245 119.950 -0.286 0.000 2.432 151 F HA 0.550 5.077 4.527 -0.001 0.000 0.329 151 F C -2.107 173.669 175.800 -0.041 0.000 1.076 151 F CA -2.938 54.888 58.000 -0.289 0.000 1.018 151 F CB 1.013 39.604 39.000 -0.682 0.000 1.201 151 F HN 0.319 nan 8.300 nan 0.000 0.489 152 P HA 0.114 nan 4.420 nan 0.000 0.269 152 P C -1.054 176.475 177.300 0.382 0.000 1.209 152 P CA -0.046 63.228 63.100 0.290 0.000 0.776 152 P CB 0.712 32.544 31.700 0.219 0.000 0.876 153 L N 2.185 123.612 121.223 0.341 0.000 2.356 153 L HA 0.643 4.982 4.340 -0.001 0.000 0.277 153 L C -0.343 176.607 176.870 0.133 0.000 0.996 153 L CA -0.236 54.779 54.840 0.292 0.000 0.822 153 L CB 1.725 43.978 42.059 0.324 0.000 1.256 153 L HN 0.350 nan 8.230 nan 0.000 0.413 154 S N 4.576 120.311 115.700 0.058 0.000 2.600 154 S HA 0.702 5.172 4.470 -0.001 0.000 0.300 154 S C -2.161 172.411 174.600 -0.046 0.000 1.087 154 S CA -1.437 56.766 58.200 0.004 0.000 0.965 154 S CB 1.731 64.924 63.200 -0.011 0.000 1.089 154 S HN 0.552 nan 8.310 nan 0.000 0.496 155 P HA -0.072 nan 4.420 nan 0.000 0.220 155 P C 0.808 178.051 177.300 -0.094 0.000 1.144 155 P CA 1.103 64.150 63.100 -0.088 0.000 0.800 155 P CB 0.122 31.778 31.700 -0.074 0.000 0.772 156 Q N -1.700 118.050 119.800 -0.083 0.000 2.408 156 Q HA 0.077 4.416 4.340 -0.001 0.000 0.205 156 Q C 0.588 176.519 176.000 -0.116 0.000 0.919 156 Q CA 0.590 56.337 55.803 -0.093 0.000 0.932 156 Q CB -1.055 27.632 28.738 -0.084 0.000 1.058 156 Q HN 0.218 nan 8.270 nan 0.000 0.517 157 T N 2.800 117.281 114.554 -0.122 0.000 2.946 157 T HA 0.158 4.507 4.350 -0.001 0.000 0.311 157 T C 0.259 174.838 174.700 -0.201 0.000 1.063 157 T CA 0.439 62.444 62.100 -0.157 0.000 1.139 157 T CB 0.489 69.274 68.868 -0.139 0.000 0.994 157 T HN 0.096 nan 8.240 nan 0.000 0.547 158 R N 1.668 122.042 120.500 -0.209 0.000 2.673 158 R HA 0.672 5.011 4.340 -0.001 0.000 0.281 158 R C -0.527 175.626 176.300 -0.245 0.000 0.991 158 R CA -0.862 55.117 56.100 -0.202 0.000 0.896 158 R CB 1.923 32.143 30.300 -0.133 0.000 1.201 158 R HN 0.704 nan 8.270 nan 0.000 0.457 159 I N -1.593 118.810 120.570 -0.279 0.000 2.892 159 I HA 0.528 4.698 4.170 -0.001 0.000 0.306 159 I C -0.979 175.030 176.117 -0.181 0.000 1.078 159 I CA -0.901 60.206 61.300 -0.321 0.000 1.032 159 I CB 2.470 40.117 38.000 -0.587 0.000 1.229 159 I HN 0.381 nan 8.210 nan 0.000 0.435 160 Q N 3.877 123.572 119.800 -0.176 0.000 2.274 160 Q HA 0.730 5.070 4.340 -0.001 0.000 0.268 160 Q C -2.140 173.797 176.000 -0.105 0.000 1.015 160 Q CA -0.694 55.066 55.803 -0.071 0.000 0.775 160 Q CB 2.260 30.974 28.738 -0.039 0.000 1.256 160 Q HN 1.055 nan 8.270 nan 0.000 0.442 161 A N 4.560 127.336 122.820 -0.074 0.000 2.550 161 A HA 0.244 4.563 4.320 -0.001 0.000 0.282 161 A C -0.703 176.966 177.584 0.143 0.000 1.071 161 A CA -0.553 51.411 52.037 -0.121 0.000 0.838 161 A CB 1.197 19.627 19.000 -0.950 0.000 1.361 161 A HN 0.791 nan 8.150 nan 0.000 0.408 162 Q N 1.518 121.524 119.800 0.343 0.000 2.310 162 Q HA 0.359 4.698 4.340 -0.001 0.000 0.315 162 Q C -0.095 176.180 176.000 0.459 0.000 1.081 162 Q CA 1.123 57.138 55.803 0.355 0.000 0.981 162 Q CB 0.415 29.347 28.738 0.323 0.000 1.184 162 Q HN 1.597 nan 8.270 nan 0.000 0.389 163 A N 2.868 125.869 122.820 0.301 0.000 2.540 163 A HA 0.410 4.730 4.320 -0.001 0.000 0.297 163 A C -0.187 177.500 177.584 0.171 0.000 1.056 163 A CA -0.128 52.074 52.037 0.275 0.000 0.700 163 A CB 1.553 20.718 19.000 0.275 0.000 1.280 163 A HN 0.838 nan 8.150 nan 0.000 0.398 164 S N 0.640 116.436 115.700 0.160 0.000 2.539 164 S HA 0.578 5.048 4.470 -0.001 0.000 0.221 164 S C 0.733 175.365 174.600 0.053 0.000 0.987 164 S CA 0.582 58.845 58.200 0.106 0.000 0.929 164 S CB 0.085 63.360 63.200 0.125 0.000 0.832 164 S HN 2.399 nan 8.310 nan 0.000 0.492 165 G N 0.412 109.221 108.800 0.014 0.000 2.322 165 G HA2 0.468 4.428 3.960 -0.001 0.000 0.295 165 G HA3 0.468 4.428 3.960 -0.001 0.000 0.295 165 G C -1.907 172.813 174.900 -0.300 0.000 1.369 165 G CA -0.368 44.577 45.100 -0.259 0.000 0.821 165 G HN 0.732 nan 8.290 nan 0.000 0.536 166 Y N -1.812 117.915 120.300 -0.955 0.000 2.638 166 Y HA 0.812 5.362 4.550 -0.001 0.000 0.335 166 Y C -1.684 173.677 175.900 -0.898 0.000 1.155 166 Y CA -3.133 54.432 58.100 -0.890 0.000 1.046 166 Y CB 1.084 38.996 38.460 -0.914 0.000 1.303 166 Y HN 0.651 nan 8.280 nan 0.000 0.460 167 W N 3.358 124.290 121.300 -0.613 0.000 2.361 167 W HA 0.484 5.143 4.660 -0.001 0.000 0.309 167 W C -0.908 175.189 176.519 -0.703 0.000 1.122 167 W CA -0.723 56.307 57.345 -0.525 0.000 1.208 167 W CB 1.882 31.231 29.460 -0.184 0.000 1.246 167 W HN 0.429 nan 8.180 nan 0.000 0.490 168 L N 1.652 122.573 121.223 -0.503 0.000 2.483 168 L HA -0.025 4.315 4.340 -0.001 0.000 0.275 168 L C 0.772 177.642 176.870 0.000 0.000 1.220 168 L CA 0.484 55.149 54.840 -0.290 0.000 0.833 168 L CB 0.063 42.005 42.059 -0.194 0.000 1.102 168 L HN 0.358 nan 8.230 nan 0.000 0.490 169 E N 2.618 122.881 120.200 0.106 0.000 2.313 169 E HA 0.340 4.690 4.350 -0.001 0.000 0.276 169 E C -0.290 176.404 176.600 0.156 0.000 1.031 169 E CA -0.554 55.964 56.400 0.197 0.000 0.857 169 E CB 0.793 30.686 29.700 0.322 0.000 1.040 169 E HN 0.589 nan 8.360 nan 0.000 0.408 170 R N 2.195 122.783 120.500 0.146 0.000 3.173 170 R HA 0.421 4.761 4.340 -0.001 0.000 0.225 170 R C -0.498 175.852 176.300 0.084 0.000 1.587 170 R CA -0.893 55.267 56.100 0.100 0.000 1.033 170 R CB 0.090 30.433 30.300 0.073 0.000 1.804 170 R HN 0.245 nan 8.270 nan 0.000 0.526 171 E N 0.917 121.137 120.200 0.034 0.000 2.422 171 E HA -0.031 4.318 4.350 -0.001 0.000 0.260 171 E C -0.515 176.051 176.600 -0.056 0.000 1.108 171 E CA 0.454 56.839 56.400 -0.026 0.000 0.943 171 E CB 0.214 29.898 29.700 -0.025 0.000 0.961 171 E HN 0.554 nan 8.360 nan 0.000 0.443 172 Q N 0.370 120.043 119.800 -0.211 0.000 2.481 172 Q HA -0.230 4.110 4.340 -0.001 0.000 0.258 172 Q C -0.697 175.238 176.000 -0.109 0.000 0.961 172 Q CA 0.611 56.251 55.803 -0.271 0.000 1.121 172 Q CB -1.170 27.564 28.738 -0.007 0.000 1.503 172 Q HN 0.747 nan 8.270 nan 0.000 0.544 173 W N -2.893 118.499 121.300 0.154 0.000 3.160 173 W HA -0.258 4.402 4.660 -0.001 0.000 0.299 173 W C -0.087 176.510 176.519 0.130 0.000 1.141 173 W CA 0.879 58.342 57.345 0.195 0.000 0.612 173 W CB -2.315 27.288 29.460 0.239 0.000 2.186 173 W HN 0.282 nan 8.180 nan 0.000 1.364 174 L N 0.551 121.902 121.223 0.212 0.000 2.375 174 L HA 0.628 4.967 4.340 -0.001 0.000 0.271 174 L C 1.329 178.289 176.870 0.150 0.000 1.107 174 L CA -0.493 54.408 54.840 0.101 0.000 0.806 174 L CB 0.621 42.670 42.059 -0.016 0.000 1.146 174 L HN -0.034 nan 8.230 nan 0.000 0.447 175 A N 1.940 124.833 122.820 0.121 0.000 2.520 175 A HA 0.449 4.769 4.320 -0.001 0.000 0.245 175 A C 0.575 178.206 177.584 0.080 0.000 1.072 175 A CA 0.513 52.602 52.037 0.087 0.000 0.761 175 A CB 0.029 18.962 19.000 -0.112 0.000 1.004 175 A HN 0.888 nan 8.150 nan 0.000 0.499 176 G N 0.841 109.725 108.800 0.140 0.000 3.271 176 G HA2 0.423 4.383 3.960 -0.001 0.000 0.174 176 G HA3 0.423 4.383 3.960 -0.001 0.000 0.174 176 G C -0.001 175.033 174.900 0.223 0.000 1.385 176 G CA -0.276 44.906 45.100 0.136 0.000 0.979 176 G HN 0.841 nan 8.290 nan 0.000 0.610 177 E N -0.462 119.811 120.200 0.122 0.000 2.384 177 E HA 0.211 4.561 4.350 -0.001 0.000 0.266 177 E C -1.042 175.588 176.600 0.049 0.000 1.012 177 E CA -0.494 55.971 56.400 0.109 0.000 0.901 177 E CB 0.453 30.164 29.700 0.018 0.000 0.967 177 E HN 0.143 nan 8.360 nan 0.000 0.435 178 F N 4.729 124.630 119.950 -0.081 0.000 2.412 178 F HA 0.289 4.815 4.527 -0.001 0.000 0.348 178 F C -0.468 175.132 175.800 -0.333 0.000 1.102 178 F CA -0.597 57.154 58.000 -0.415 0.000 1.196 178 F CB 0.767 39.527 39.000 -0.400 0.000 1.144 178 F HN 0.402 nan 8.300 nan 0.000 0.541 179 C N 7.455 126.009 119.300 -1.245 0.000 2.481 179 C HA 0.384 4.843 4.460 -0.001 0.000 0.324 179 C C 0.678 175.204 174.990 -0.774 0.000 1.170 179 C CA -0.506 58.078 59.018 -0.723 0.000 1.361 179 C CB 0.759 28.224 27.740 -0.458 0.000 1.977 179 C HN 0.977 nan 8.230 nan 0.000 0.459 180 E N 1.373 121.321 120.200 -0.421 0.000 2.442 180 E HA -0.007 4.342 4.350 -0.001 0.000 0.195 180 E C 0.238 176.759 176.600 -0.131 0.000 1.030 180 E CA 0.331 56.582 56.400 -0.248 0.000 0.869 180 E CB 0.324 29.980 29.700 -0.072 0.000 0.857 180 E HN 0.686 nan 8.360 nan 0.000 0.505 181 Q N 1.115 120.854 119.800 -0.101 0.000 2.390 181 Q HA 0.305 4.644 4.340 -0.001 0.000 0.249 181 Q C -0.026 175.929 176.000 -0.075 0.000 0.996 181 Q CA -0.126 55.636 55.803 -0.069 0.000 0.899 181 Q CB 0.848 29.556 28.738 -0.049 0.000 1.216 181 Q HN 0.231 nan 8.270 nan 0.000 0.465 182 L N 5.162 126.303 121.223 -0.136 0.000 2.360 182 L HA 0.331 4.670 4.340 -0.001 0.000 0.276 182 L C -1.554 175.159 176.870 -0.263 0.000 1.121 182 L CA -1.712 52.962 54.840 -0.277 0.000 0.845 182 L CB 0.437 42.356 42.059 -0.233 0.000 1.143 182 L HN 0.440 nan 8.230 nan 0.000 0.452 183 P HA -0.036 nan 4.420 nan 0.000 0.272 183 P C 0.304 177.456 177.300 -0.247 0.000 1.223 183 P CA -0.256 62.711 63.100 -0.221 0.000 0.784 183 P CB 1.002 32.587 31.700 -0.191 0.000 0.923 184 Q N 1.579 121.266 119.800 -0.189 0.000 2.112 184 Q HA -0.188 4.152 4.340 -0.001 0.000 0.206 184 Q C 2.062 177.902 176.000 -0.268 0.000 0.987 184 Q CA 2.450 58.132 55.803 -0.201 0.000 0.858 184 Q CB -1.060 27.593 28.738 -0.142 0.000 0.905 184 Q HN 0.581 nan 8.270 nan 0.000 0.420 185 E N -0.295 119.768 120.200 -0.229 0.000 2.268 185 E HA 0.052 4.401 4.350 -0.001 0.000 0.195 185 E C 1.689 178.064 176.600 -0.375 0.000 0.995 185 E CA 1.088 57.350 56.400 -0.231 0.000 0.836 185 E CB -0.148 29.475 29.700 -0.127 0.000 0.763 185 E HN 0.726 nan 8.360 nan 0.000 0.491 186 L N 0.629 121.581 121.223 -0.451 0.000 2.818 186 L HA 0.315 4.655 4.340 -0.001 0.000 0.243 186 L C 0.399 176.718 176.870 -0.918 0.000 1.185 186 L CA -0.178 54.304 54.840 -0.596 0.000 0.988 186 L CB 0.515 42.430 42.059 -0.240 0.000 1.292 186 L HN 0.020 nan 8.230 nan 0.000 0.519 187 D N 0.042 119.889 120.400 -0.922 0.000 2.454 187 D HA 0.172 4.811 4.640 -0.001 0.000 0.225 187 D C 0.036 175.900 176.300 -0.727 0.000 1.081 187 D CA -0.422 53.193 54.000 -0.641 0.000 0.864 187 D CB 0.750 41.339 40.800 -0.352 0.000 1.040 187 D HN -0.010 nan 8.370 nan 0.000 0.517 188 F N 1.981 121.830 119.950 -0.167 0.000 2.639 188 F HA 0.244 4.771 4.527 -0.001 0.000 0.300 188 F C 1.939 177.672 175.800 -0.111 0.000 1.109 188 F CA -0.611 57.282 58.000 -0.178 0.000 1.335 188 F CB -0.186 38.649 39.000 -0.275 0.000 1.014 188 F HN 0.274 nan 8.300 nan 0.000 0.537 189 N N 0.051 118.760 118.700 0.015 0.000 2.149 189 N HA -0.104 4.636 4.740 -0.001 0.000 0.188 189 N C 0.742 176.265 175.510 0.021 0.000 1.019 189 N CA 1.041 54.114 53.050 0.039 0.000 0.857 189 N CB 0.102 38.600 38.487 0.020 0.000 0.997 189 N HN 0.293 nan 8.380 nan 0.000 0.426 190 Q N 0.314 120.109 119.800 -0.009 0.000 2.257 190 Q HA 0.437 4.777 4.340 -0.001 0.000 0.262 190 Q C -2.411 173.584 176.000 -0.009 0.000 0.997 190 Q CA -2.252 53.542 55.803 -0.014 0.000 0.873 190 Q CB 0.978 29.698 28.738 -0.030 0.000 1.312 190 Q HN -0.012 nan 8.270 nan 0.000 0.450 191 P HA 0.058 nan 4.420 nan 0.000 0.261 191 P C -1.322 175.968 177.300 -0.018 0.000 1.173 191 P CA 0.524 63.610 63.100 -0.024 0.000 0.760 191 P CB 0.404 32.076 31.700 -0.046 0.000 0.783 192 A N 4.784 127.617 122.820 0.022 0.000 2.572 192 A HA 0.749 5.068 4.320 -0.001 0.000 0.295 192 A C -2.823 174.767 177.584 0.010 0.000 1.072 192 A CA -1.736 50.311 52.037 0.017 0.000 0.691 192 A CB 1.220 20.224 19.000 0.007 0.000 1.291 192 A HN 0.284 nan 8.150 nan 0.000 0.404 193 P HA 0.261 nan 4.420 nan 0.000 0.272 193 P C -0.562 176.707 177.300 -0.052 0.000 1.230 193 P CA -0.210 62.834 63.100 -0.094 0.000 0.788 193 P CB 0.475 32.112 31.700 -0.106 0.000 0.949 194 L N 2.768 123.876 121.223 -0.191 0.000 2.380 194 L HA 0.250 4.590 4.340 -0.001 0.000 0.273 194 L C -1.815 174.986 176.870 -0.115 0.000 1.138 194 L CA -1.478 53.252 54.840 -0.182 0.000 0.832 194 L CB -0.693 41.142 42.059 -0.372 0.000 1.124 194 L HN 0.261 nan 8.230 nan 0.000 0.454 195 P HA 0.079 nan 4.420 nan 0.000 0.267 195 P C -0.372 176.845 177.300 -0.137 0.000 1.200 195 P CA 0.027 63.086 63.100 -0.068 0.000 0.772 195 P CB 0.336 32.037 31.700 0.003 0.000 0.855 196 R N 2.788 123.141 120.500 -0.245 0.000 4.231 196 R HA 0.184 4.523 4.340 -0.001 0.000 0.250 196 R C 0.400 176.576 176.300 -0.207 0.000 1.600 196 R CA -0.193 55.550 56.100 -0.594 0.000 1.523 196 R CB -0.275 29.547 30.300 -0.797 0.000 1.422 196 R HN 0.607 nan 8.270 nan 0.000 0.759 197 Q N -0.877 119.022 119.800 0.166 0.000 2.756 197 Q HA 0.106 4.446 4.340 -0.001 0.000 0.295 197 Q C -1.227 174.972 176.000 0.331 0.000 0.903 197 Q CA -1.030 54.975 55.803 0.337 0.000 0.768 197 Q CB 0.640 29.503 28.738 0.207 0.000 1.472 197 Q HN 0.292 nan 8.270 nan 0.000 0.416 198 W N 2.522 123.907 121.300 0.142 0.000 2.385 198 W HA 0.325 4.985 4.660 -0.001 0.000 0.336 198 W C -1.578 174.980 176.519 0.066 0.000 1.351 198 W CA 0.576 57.949 57.345 0.046 0.000 1.295 198 W CB 0.638 30.137 29.460 0.065 0.000 1.239 198 W HN 0.442 nan 8.180 nan 0.000 0.565 199 V N 6.759 126.367 119.914 -0.511 0.000 2.577 199 V HA 0.168 4.287 4.120 -0.001 0.000 0.303 199 V C -0.478 175.322 176.094 -0.490 0.000 1.042 199 V CA -0.791 61.324 62.300 -0.308 0.000 0.872 199 V CB 1.847 33.621 31.823 -0.081 0.000 0.998 199 V HN 0.549 nan 8.190 nan 0.000 0.423 200 N N 3.737 122.362 118.700 -0.125 0.000 2.685 200 N HA 0.390 5.129 4.740 -0.001 0.000 0.252 200 N C -1.401 174.288 175.510 0.299 0.000 1.261 200 N CA -0.299 52.837 53.050 0.143 0.000 0.768 200 N CB 0.795 39.408 38.487 0.211 0.000 1.304 200 N HN 0.755 nan 8.380 nan 0.000 0.536 201 N N -0.079 118.756 118.700 0.225 0.000 2.264 201 N HA 0.624 5.364 4.740 -0.001 0.000 0.288 201 N C -0.683 174.400 175.510 -0.712 0.000 1.094 201 N CA -0.811 52.175 53.050 -0.107 0.000 0.817 201 N CB 1.990 40.435 38.487 -0.071 0.000 1.604 201 N HN 0.363 nan 8.380 nan 0.000 0.473 202 G N 0.424 108.433 108.800 -1.319 0.000 2.400 202 G HA2 0.656 4.616 3.960 -0.001 0.000 0.301 202 G HA3 0.656 4.616 3.960 -0.001 0.000 0.301 202 G C -1.238 173.277 174.900 -0.640 0.000 1.154 202 G CA -0.150 44.081 45.100 -1.448 0.000 0.852 202 G HN 0.341 nan 8.290 nan 0.000 0.511 203 F N 0.233 119.997 119.950 -0.311 0.000 2.551 203 F HA 0.691 5.218 4.527 -0.001 0.000 0.316 203 F C 0.543 176.282 175.800 -0.102 0.000 1.089 203 F CA -0.643 57.144 58.000 -0.356 0.000 0.915 203 F CB 2.475 40.843 39.000 -1.054 0.000 1.186 203 F HN 0.685 nan 8.300 nan 0.000 0.456 204 A N 0.814 123.707 122.820 0.122 0.000 2.313 204 A HA 0.735 5.054 4.320 -0.001 0.000 0.323 204 A C 0.654 178.389 177.584 0.251 0.000 1.133 204 A CA -0.326 51.845 52.037 0.222 0.000 0.847 204 A CB 0.843 19.898 19.000 0.091 0.000 1.308 204 A HN 1.655 nan 8.150 nan 0.000 0.475 205 G N -1.978 106.985 108.800 0.272 0.000 2.147 205 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.244 205 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.244 205 G C -0.065 175.052 174.900 0.361 0.000 1.005 205 G CA 0.556 45.812 45.100 0.260 0.000 0.713 205 G HN 1.407 nan 8.290 nan 0.000 0.515 206 W N 1.519 122.945 121.300 0.210 0.000 2.237 206 W HA 0.591 5.250 4.660 -0.001 0.000 0.335 206 W C 0.886 177.505 176.519 0.167 0.000 1.230 206 W CA -0.649 56.843 57.345 0.246 0.000 1.253 206 W CB 0.653 30.342 29.460 0.381 0.000 1.129 206 W HN 0.193 nan 8.180 nan 0.000 0.590 207 N N 2.174 120.769 118.700 -0.176 0.000 2.251 207 N HA 0.144 4.883 4.740 -0.001 0.000 0.217 207 N C 1.040 176.114 175.510 -0.727 0.000 1.124 207 N CA 0.346 53.199 53.050 -0.327 0.000 0.843 207 N CB 0.081 38.482 38.487 -0.142 0.000 1.024 207 N HN 0.821 nan 8.380 nan 0.000 0.501 208 G N -0.202 107.591 108.800 -1.677 0.000 2.168 208 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.263 208 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.263 208 G C -0.488 173.712 174.900 -1.167 0.000 0.977 208 G CA 0.365 44.391 45.100 -1.791 0.000 0.659 208 G HN 0.541 nan 8.290 nan 0.000 0.533 209 Q N -0.516 118.826 119.800 -0.764 0.000 2.353 209 Q HA 0.750 5.090 4.340 -0.001 0.000 0.268 209 Q C -0.206 175.951 176.000 0.261 0.000 1.045 209 Q CA -0.086 55.645 55.803 -0.120 0.000 0.811 209 Q CB 2.392 31.069 28.738 -0.101 0.000 1.305 209 Q HN 0.883 nan 8.270 nan 0.000 0.447 210 A N 2.164 125.114 122.820 0.217 0.000 2.556 210 A HA 0.812 5.132 4.320 -0.001 0.000 0.294 210 A C -1.430 176.158 177.584 0.007 0.000 1.091 210 A CA -0.703 51.406 52.037 0.120 0.000 0.704 210 A CB 1.940 20.965 19.000 0.042 0.000 1.300 210 A HN 0.691 nan 8.150 nan 0.000 0.406 211 R N 0.726 121.189 120.500 -0.061 0.000 2.476 211 R HA 0.646 4.985 4.340 -0.001 0.000 0.305 211 R C -1.933 174.277 176.300 -0.151 0.000 0.965 211 R CA -0.460 55.595 56.100 -0.075 0.000 0.867 211 R CB 1.000 31.273 30.300 -0.046 0.000 1.176 211 R HN 0.579 nan 8.270 nan 0.000 0.447 212 I N 3.548 124.017 120.570 -0.170 0.000 2.328 212 I HA 0.226 4.396 4.170 -0.001 0.000 0.287 212 I C -0.320 175.696 176.117 -0.168 0.000 1.012 212 I CA -0.131 61.035 61.300 -0.224 0.000 1.195 212 I CB 1.733 39.500 38.000 -0.388 0.000 1.350 212 I HN 0.475 nan 8.210 nan 0.000 0.464 213 E N 5.999 126.090 120.200 -0.180 0.000 2.197 213 E HA 0.377 4.726 4.350 -0.001 0.000 0.281 213 E C -0.598 175.846 176.600 -0.261 0.000 0.995 213 E CA -0.657 55.623 56.400 -0.199 0.000 0.808 213 E CB 1.104 30.711 29.700 -0.154 0.000 1.093 213 E HN 0.342 nan 8.360 nan 0.000 0.394 214 Q N 3.139 122.687 119.800 -0.420 0.000 2.851 214 Q HA 0.159 4.499 4.340 -0.001 0.000 0.331 214 Q C -2.021 173.731 176.000 -0.412 0.000 0.979 214 Q CA -1.672 53.831 55.803 -0.499 0.000 0.955 214 Q CB 1.051 29.223 28.738 -0.943 0.000 1.298 214 Q HN 0.447 nan 8.270 nan 0.000 0.432 215 P HA -0.210 nan 4.420 nan 0.000 0.220 215 P C 1.303 178.519 177.300 -0.140 0.000 1.148 215 P CA 1.237 64.232 63.100 -0.175 0.000 0.803 215 P CB 0.317 31.942 31.700 -0.125 0.000 0.782 216 Q N 0.980 120.702 119.800 -0.130 0.000 2.291 216 Q HA -0.153 4.187 4.340 -0.001 0.000 0.206 216 Q C 0.846 176.803 176.000 -0.071 0.000 0.976 216 Q CA 1.672 57.424 55.803 -0.084 0.000 0.875 216 Q CB -0.866 27.834 28.738 -0.063 0.000 0.927 216 Q HN 0.323 nan 8.270 nan 0.000 0.450 217 E N -0.306 119.832 120.200 -0.103 0.000 2.538 217 E HA 0.314 4.664 4.350 -0.001 0.000 0.207 217 E C 0.490 177.060 176.600 -0.051 0.000 1.002 217 E CA 0.322 56.702 56.400 -0.033 0.000 0.952 217 E CB 0.673 30.432 29.700 0.098 0.000 1.031 217 E HN 0.526 nan 8.360 nan 0.000 0.476 218 G N 1.189 109.913 108.800 -0.126 0.000 2.168 218 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.257 218 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.257 218 G C -0.166 174.652 174.900 -0.137 0.000 0.997 218 G CA 1.240 46.263 45.100 -0.129 0.000 0.708 218 G HN 0.420 nan 8.290 nan 0.000 0.520 219 Y N -2.280 117.889 120.300 -0.218 0.000 2.633 219 Y HA 0.880 5.429 4.550 -0.001 0.000 0.339 219 Y C -0.072 175.775 175.900 -0.090 0.000 1.045 219 Y CA -1.415 56.566 58.100 -0.198 0.000 1.098 219 Y CB 1.060 39.328 38.460 -0.320 0.000 1.296 219 Y HN 0.867 nan 8.280 nan 0.000 0.494 220 A N 1.620 124.503 122.820 0.106 0.000 2.469 220 A HA 0.797 5.117 4.320 -0.001 0.000 0.299 220 A C -1.603 176.117 177.584 0.227 0.000 1.098 220 A CA -0.975 51.086 52.037 0.039 0.000 0.737 220 A CB 1.231 20.236 19.000 0.008 0.000 1.312 220 A HN 0.750 nan 8.150 nan 0.000 0.414 221 I N 2.455 123.114 120.570 0.148 0.000 2.404 221 I HA 0.338 4.508 4.170 -0.001 0.000 0.293 221 I C -0.616 175.545 176.117 0.073 0.000 0.992 221 I CA -0.518 60.877 61.300 0.158 0.000 1.149 221 I CB 1.362 39.480 38.000 0.196 0.000 1.315 221 I HN 0.446 nan 8.210 nan 0.000 0.446 225 T N -0.868 113.627 114.554 -0.097 0.000 2.885 225 T HA 0.756 5.106 4.350 -0.001 0.000 0.285 225 T C -0.387 174.282 174.700 -0.052 0.000 1.019 225 T CA -0.677 61.393 62.100 -0.051 0.000 1.010 225 T CB 1.889 70.745 68.868 -0.021 0.000 1.022 225 T HN 0.243 nan 8.240 nan 0.000 0.466 226 T N 3.554 118.108 114.554 -0.000 0.000 3.031 226 T HA 0.524 4.873 4.350 -0.001 0.000 0.305 226 T C -2.840 171.882 174.700 0.037 0.000 0.985 226 T CA -0.974 61.127 62.100 0.001 0.000 1.008 226 T CB 1.512 70.377 68.868 -0.005 0.000 1.005 226 T HN 0.456 nan 8.240 nan 0.000 0.444 227 P HA 0.219 nan 4.420 nan 0.000 0.269 227 P C -2.631 174.664 177.300 -0.009 0.000 1.217 227 P CA -1.255 61.851 63.100 0.011 0.000 0.783 227 P CB -0.523 31.192 31.700 0.025 0.000 0.898 228 P HA 0.077 nan 4.420 nan 0.000 0.263 228 P C -0.500 176.751 177.300 -0.082 0.000 1.195 228 P CA 0.317 63.340 63.100 -0.129 0.000 0.762 228 P CB 0.046 31.659 31.700 -0.145 0.000 0.799 229 A N 6.822 129.570 122.820 -0.120 0.000 2.440 229 A HA 0.318 4.637 4.320 -0.001 0.000 0.251 229 A C -1.296 176.387 177.584 0.165 0.000 1.089 229 A CA -0.873 51.216 52.037 0.086 0.000 0.779 229 A CB -0.277 18.894 19.000 0.286 0.000 1.022 229 A HN 0.430 nan 8.150 nan 0.000 0.492 230 P HA 0.119 nan 4.420 nan 0.000 0.245 230 P C 0.218 177.828 177.300 0.516 0.000 1.199 230 P CA 0.408 63.713 63.100 0.341 0.000 0.807 230 P CB 0.075 31.920 31.700 0.241 0.000 1.002 231 C N 0.911 120.557 119.300 0.577 0.000 2.797 231 C HA 0.772 5.231 4.460 -0.001 0.000 0.306 231 C C -1.541 173.714 174.990 0.441 0.000 1.207 231 C CA -0.739 58.556 59.018 0.461 0.000 1.507 231 C CB 0.445 28.390 27.740 0.340 0.000 2.028 231 C HN 0.312 nan 8.230 nan 0.000 0.475 232 Y N 1.816 122.180 120.300 0.106 0.000 2.524 232 Y HA 0.840 5.390 4.550 -0.001 0.000 0.347 232 Y C -1.469 174.516 175.900 0.141 0.000 1.005 232 Y CA -1.583 56.458 58.100 -0.099 0.000 1.025 232 Y CB 0.698 38.692 38.460 -0.777 0.000 1.275 232 Y HN 0.567 nan 8.280 nan 0.000 0.460 233 F N 3.201 123.252 119.950 0.168 0.000 2.458 233 F HA 0.631 5.158 4.527 -0.001 0.000 0.330 233 F C -0.436 175.504 175.800 0.234 0.000 1.082 233 F CA -1.057 57.063 58.000 0.201 0.000 0.995 233 F CB 1.518 40.568 39.000 0.083 0.000 1.170 233 F HN 0.359 nan 8.300 nan 0.000 0.478 234 I N 3.617 124.446 120.570 0.432 0.000 2.404 234 I HA 0.265 4.434 4.170 -0.001 0.000 0.293 234 I C -1.012 175.288 176.117 0.306 0.000 0.992 234 I CA -0.794 60.685 61.300 0.299 0.000 1.149 234 I CB 1.421 39.556 38.000 0.225 0.000 1.315 234 I HN 0.343 nan 8.210 nan 0.000 0.446 235 F N 7.006 126.981 119.950 0.042 0.000 2.493 235 F HA 0.658 5.185 4.527 -0.001 0.000 0.329 235 F C -0.892 174.883 175.800 -0.040 0.000 1.126 235 F CA -0.787 57.157 58.000 -0.093 0.000 0.937 235 F CB 1.502 40.425 39.000 -0.128 0.000 1.146 235 F HN 0.081 nan 8.300 nan 0.000 0.442 236 V N 5.301 124.666 119.914 -0.916 0.000 2.531 236 V HA 0.437 4.556 4.120 -0.001 0.000 0.301 236 V C -0.034 175.277 176.094 -1.304 0.000 1.034 236 V CA -0.654 61.192 62.300 -0.755 0.000 0.865 236 V CB 1.385 33.085 31.823 -0.205 0.000 0.995 236 V HN 0.878 nan 8.190 nan 0.000 0.424 237 S N 2.346 117.243 115.700 -1.338 0.000 2.598 237 S HA 0.563 5.032 4.470 -0.001 0.000 0.267 237 S C -0.851 173.544 174.600 -0.341 0.000 1.189 237 S CA -0.248 57.283 58.200 -1.115 0.000 1.010 237 S CB 0.914 63.244 63.200 -1.450 0.000 1.084 237 S HN 1.067 nan 8.310 nan 0.000 0.541 238 D N -0.979 119.410 120.400 -0.019 0.000 2.736 238 D HA 0.329 4.968 4.640 -0.001 0.000 0.223 238 D C -2.760 173.653 176.300 0.189 0.000 1.231 238 D CA -1.429 52.668 54.000 0.161 0.000 0.818 238 D CB 0.790 41.787 40.800 0.329 0.000 1.587 238 D HN 0.102 nan 8.370 nan 0.000 0.463 239 P HA 0.024 nan 4.420 nan 0.000 0.229 239 P C 0.994 178.374 177.300 0.133 0.000 1.150 239 P CA 1.335 64.508 63.100 0.122 0.000 0.765 239 P CB 0.126 31.865 31.700 0.064 0.000 0.783 240 A N -1.565 121.348 122.820 0.155 0.000 2.021 240 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 240 A C 1.765 179.457 177.584 0.179 0.000 1.163 240 A CA 0.665 52.785 52.037 0.139 0.000 0.676 240 A CB -1.305 17.764 19.000 0.115 0.000 0.818 240 A HN 0.255 nan 8.150 nan 0.000 0.453 241 F N -0.438 119.546 119.950 0.058 0.000 2.746 241 F HA 0.302 4.829 4.527 -0.001 0.000 0.297 241 F C -0.320 175.527 175.800 0.078 0.000 1.113 241 F CA 0.349 58.390 58.000 0.068 0.000 1.367 241 F CB 0.729 39.785 39.000 0.094 0.000 1.111 241 F HN 0.140 nan 8.300 nan 0.000 0.590 242 D N 0.709 121.198 120.400 0.149 0.000 2.445 242 D HA 0.185 4.824 4.640 -0.001 0.000 0.236 242 D C 0.889 177.258 176.300 0.116 0.000 1.315 242 D CA 0.535 54.574 54.000 0.065 0.000 0.924 242 D CB 0.985 41.891 40.800 0.176 0.000 1.447 242 D HN 0.117 nan 8.370 nan 0.000 0.532 243 K N 1.115 121.549 120.400 0.057 0.000 2.211 243 K HA -0.004 4.315 4.320 -0.001 0.000 0.204 243 K C 1.577 178.221 176.600 0.074 0.000 1.047 243 K CA 1.441 57.765 56.287 0.061 0.000 0.935 243 K CB -0.620 31.900 32.500 0.033 0.000 0.728 243 K HN 0.394 nan 8.250 nan 0.000 0.452 244 G N -0.541 108.311 108.800 0.088 0.000 3.424 244 G HA2 0.339 4.299 3.960 -0.001 0.000 0.263 244 G HA3 0.339 4.299 3.960 -0.001 0.000 0.263 244 G C -0.382 174.617 174.900 0.166 0.000 1.310 244 G CA -0.199 44.961 45.100 0.100 0.000 1.089 244 G HN 0.517 nan 8.290 nan 0.000 0.534 245 Y N 0.500 120.796 120.300 -0.007 0.000 2.328 245 Y HA 0.540 5.089 4.550 -0.001 0.000 0.336 245 Y C 0.254 176.042 175.900 -0.187 0.000 0.960 245 Y CA -1.459 56.594 58.100 -0.078 0.000 1.134 245 Y CB 2.085 40.478 38.460 -0.111 0.000 1.166 245 Y HN 0.030 nan 8.280 nan 0.000 0.464 246 A N 5.345 127.749 122.820 -0.694 0.000 2.631 246 A HA 0.391 4.710 4.320 -0.001 0.000 0.294 246 A C -0.366 176.899 177.584 -0.532 0.000 1.156 246 A CA -0.411 51.342 52.037 -0.474 0.000 0.963 246 A CB -0.931 17.969 19.000 -0.168 0.000 1.202 246 A HN 0.826 nan 8.150 nan 0.000 0.523 247 F N 0.436 119.645 119.950 -1.235 0.000 3.071 247 F HA -0.232 4.295 4.527 -0.001 0.000 0.295 247 F C 0.962 176.508 175.800 -0.423 0.000 0.919 247 F CA 1.037 58.555 58.000 -0.803 0.000 1.050 247 F CB -1.823 36.982 39.000 -0.324 0.000 1.040 247 F HN 0.636 nan 8.300 nan 0.000 0.692 248 D N -0.102 120.103 120.400 -0.325 0.000 2.379 248 D HA 0.150 4.789 4.640 -0.001 0.000 0.208 248 D C 0.483 176.938 176.300 0.260 0.000 1.065 248 D CA 0.495 54.509 54.000 0.024 0.000 0.848 248 D CB 0.060 40.899 40.800 0.064 0.000 0.949 248 D HN 0.343 nan 8.370 nan 0.000 0.509 249 F N 0.266 120.383 119.950 0.279 0.000 2.686 249 F HA 0.700 5.226 4.527 -0.001 0.000 0.311 249 F C -1.734 174.361 175.800 0.492 0.000 1.128 249 F CA -1.876 56.343 58.000 0.364 0.000 0.946 249 F CB 1.138 40.331 39.000 0.323 0.000 1.336 249 F HN -0.189 nan 8.300 nan 0.000 0.457 250 F N -0.767 119.478 119.950 0.492 0.000 2.662 250 F HA 0.837 5.364 4.527 -0.001 0.000 0.312 250 F C -1.839 174.192 175.800 0.384 0.000 1.113 250 F CA -1.804 56.377 58.000 0.301 0.000 0.951 250 F CB 1.145 40.189 39.000 0.074 0.000 1.344 250 F HN 0.763 nan 8.300 nan 0.000 0.462 251 C N 2.143 121.542 119.300 0.166 0.000 2.456 251 C HA 0.787 5.246 4.460 -0.001 0.000 0.325 251 C C -0.568 174.448 174.990 0.043 0.000 1.217 251 C CA -0.895 58.042 59.018 -0.134 0.000 1.687 251 C CB 1.097 28.599 27.740 -0.395 0.000 2.270 251 C HN 0.944 nan 8.230 nan 0.000 0.499 252 L N 2.727 123.957 121.223 0.011 0.000 2.372 252 L HA 0.478 4.817 4.340 -0.001 0.000 0.273 252 L C -0.736 176.119 176.870 -0.025 0.000 0.989 252 L CA 0.079 54.936 54.840 0.028 0.000 0.841 252 L CB 0.786 42.822 42.059 -0.038 0.000 1.225 252 L HN 0.774 nan 8.230 nan 0.000 0.414 253 E N 7.121 127.298 120.200 -0.038 0.000 2.102 253 E HA 0.355 4.705 4.350 -0.001 0.000 0.263 253 E C -2.377 174.276 176.600 0.088 0.000 0.894 253 E CA -1.818 54.539 56.400 -0.071 0.000 0.746 253 E CB 1.145 30.729 29.700 -0.194 0.000 1.129 253 E HN 0.407 nan 8.360 nan 0.000 0.416 257 H N -0.276 118.867 119.070 0.121 0.000 2.960 257 H HA 0.907 5.462 4.556 -0.001 0.000 0.323 257 H C -0.480 174.915 175.328 0.113 0.000 1.326 257 H CA -0.621 55.478 56.048 0.086 0.000 1.124 257 H CB 0.859 30.623 29.762 0.004 0.000 1.853 257 H HN 0.387 nan 8.280 nan 0.000 0.536 258 A N 1.331 124.239 122.820 0.148 0.000 2.302 258 A HA 0.484 4.804 4.320 -0.001 0.000 0.285 258 A C -2.382 175.167 177.584 -0.058 0.000 1.105 258 A CA -1.796 50.252 52.037 0.019 0.000 0.816 258 A CB -0.300 18.753 19.000 0.088 0.000 1.067 258 A HN 0.696 nan 8.150 nan 0.000 0.489 259 P HA 0.088 nan 4.420 nan 0.000 0.265 259 P C -0.588 176.574 177.300 -0.230 0.000 1.193 259 P CA 0.708 63.692 63.100 -0.194 0.000 0.765 259 P CB 0.484 32.060 31.700 -0.207 0.000 0.823 260 D N 0.888 121.219 120.400 -0.116 0.000 3.041 260 D HA -0.132 4.508 4.640 -0.001 0.000 0.220 260 D C 0.622 176.856 176.300 -0.110 0.000 1.157 260 D CA 0.914 54.827 54.000 -0.146 0.000 0.876 260 D CB -1.528 39.248 40.800 -0.041 0.000 1.107 260 D HN 0.395 nan 8.370 nan 0.000 0.422 261 D N -1.229 119.129 120.400 -0.069 0.000 2.263 261 D HA -0.096 4.544 4.640 -0.001 0.000 0.208 261 D C 1.652 177.848 176.300 -0.173 0.000 0.971 261 D CA 0.853 54.808 54.000 -0.076 0.000 0.867 261 D CB -0.131 40.635 40.800 -0.056 0.000 0.929 261 D HN 0.567 nan 8.370 nan 0.000 0.492 262 H N -0.917 117.903 119.070 -0.416 0.000 2.489 262 H HA -0.078 4.478 4.556 -0.001 0.000 0.295 262 H C 1.300 176.543 175.328 -0.142 0.000 1.082 262 H CA 1.147 56.910 56.048 -0.475 0.000 1.295 262 H CB 0.133 29.381 29.762 -0.855 0.000 1.380 262 H HN 0.288 nan 8.280 nan 0.000 0.548 263 H N -0.577 118.558 119.070 0.108 0.000 2.575 263 H HA 0.240 4.796 4.556 -0.001 0.000 0.267 263 H C 0.647 176.031 175.328 0.093 0.000 0.966 263 H CA 0.107 56.225 56.048 0.117 0.000 1.165 263 H CB 0.448 30.263 29.762 0.088 0.000 1.433 263 H HN 0.237 nan 8.280 nan 0.000 0.544 264 R N 1.043 121.646 120.500 0.171 0.000 2.596 264 R HA 0.292 4.632 4.340 -0.001 0.000 0.267 264 R C -2.384 173.985 176.300 0.115 0.000 1.026 264 R CA -1.782 54.392 56.100 0.123 0.000 1.087 264 R CB 0.076 30.429 30.300 0.088 0.000 1.132 264 R HN -0.032 nan 8.270 nan 0.000 0.531 265 P HA -0.029 nan 4.420 nan 0.000 0.265 265 P C -0.436 176.914 177.300 0.083 0.000 1.193 265 P CA 0.367 63.508 63.100 0.069 0.000 0.765 265 P CB 0.544 32.271 31.700 0.044 0.000 0.823 266 E N 1.595 121.840 120.200 0.074 0.000 2.660 266 E HA -0.216 4.133 4.350 -0.001 0.000 0.260 266 E C 1.244 178.018 176.600 0.291 0.000 1.122 266 E CA 1.295 57.762 56.400 0.112 0.000 0.755 266 E CB -2.301 27.440 29.700 0.068 0.000 1.345 266 E HN 1.104 nan 8.360 nan 0.000 0.421 267 G N -2.423 106.550 108.800 0.288 0.000 2.148 267 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.254 267 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.254 267 G C 1.384 176.288 174.900 0.006 0.000 0.981 267 G CA 0.698 45.882 45.100 0.140 0.000 0.670 267 G HN 1.983 nan 8.290 nan 0.000 0.528 268 G N 0.104 108.937 108.800 0.055 0.000 2.596 268 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.304 268 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.304 268 G C 0.556 175.487 174.900 0.051 0.000 1.189 268 G CA 0.983 46.112 45.100 0.049 0.000 0.986 268 G HN 0.796 nan 8.290 nan 0.000 0.548 269 D N 1.111 121.549 120.400 0.064 0.000 2.349 269 D HA 0.270 4.910 4.640 -0.001 0.000 0.214 269 D C 1.449 177.779 176.300 0.050 0.000 1.063 269 D CA -0.019 54.031 54.000 0.083 0.000 0.847 269 D CB -0.030 40.850 40.800 0.134 0.000 0.933 269 D HN 0.384 nan 8.370 nan 0.000 0.513 270 L N 0.735 121.921 121.223 -0.062 0.000 2.483 270 L HA 0.099 4.439 4.340 -0.001 0.000 0.275 270 L C 0.568 177.386 176.870 -0.088 0.000 1.220 270 L CA 0.272 54.995 54.840 -0.196 0.000 0.833 270 L CB 0.692 42.456 42.059 -0.493 0.000 1.102 270 L HN -0.194 nan 8.230 nan 0.000 0.490 271 I N 2.153 122.684 120.570 -0.066 0.000 2.355 271 I HA 0.305 4.475 4.170 -0.001 0.000 0.288 271 I C 0.250 176.376 176.117 0.015 0.000 0.999 271 I CA -0.421 60.880 61.300 0.003 0.000 1.163 271 I CB 1.619 39.631 38.000 0.020 0.000 1.316 271 I HN 0.614 nan 8.210 nan 0.000 0.454 272 A N 8.275 131.131 122.820 0.061 0.000 2.451 272 A HA 0.537 4.857 4.320 -0.001 0.000 0.266 272 A C -0.386 177.258 177.584 0.100 0.000 1.119 272 A CA 0.025 52.134 52.037 0.120 0.000 0.786 272 A CB -0.046 19.153 19.000 0.331 0.000 1.061 272 A HN 0.708 nan 8.150 nan 0.000 0.503 273 L N 3.023 124.303 121.223 0.095 0.000 2.319 273 L HA 0.535 4.874 4.340 -0.001 0.000 0.281 273 L C 0.726 177.627 176.870 0.051 0.000 1.005 273 L CA -0.510 54.321 54.840 -0.015 0.000 0.828 273 L CB 1.571 43.440 42.059 -0.316 0.000 1.227 273 L HN 0.826 nan 8.230 nan 0.000 0.415 274 A N 5.443 128.293 122.820 0.049 0.000 2.346 274 A HA 0.531 4.851 4.320 -0.001 0.000 0.252 274 A C -2.340 175.267 177.584 0.039 0.000 1.089 274 A CA -1.158 50.920 52.037 0.068 0.000 0.797 274 A CB -0.334 18.701 19.000 0.059 0.000 1.047 274 A HN 0.448 nan 8.150 nan 0.000 0.494 275 P HA 0.185 nan 4.420 nan 0.000 0.262 275 P C 1.010 178.322 177.300 0.020 0.000 1.182 275 P CA 2.072 65.199 63.100 0.045 0.000 0.761 275 P CB 0.425 32.156 31.700 0.051 0.000 0.795 276 G N 1.781 110.586 108.800 0.008 0.000 2.234 276 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.260 276 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.260 276 G C 0.197 175.080 174.900 -0.029 0.000 0.987 276 G CA -0.096 45.001 45.100 -0.005 0.000 0.625 276 G HN 0.551 nan 8.290 nan 0.000 0.532 277 E N 0.598 120.769 120.200 -0.049 0.000 2.349 277 E HA 0.606 4.956 4.350 -0.001 0.000 0.265 277 E C -0.039 176.480 176.600 -0.135 0.000 1.064 277 E CA 0.117 56.474 56.400 -0.071 0.000 0.886 277 E CB 0.868 30.534 29.700 -0.057 0.000 1.036 277 E HN 0.254 nan 8.360 nan 0.000 0.413 278 S N 0.572 116.204 115.700 -0.113 0.000 2.599 278 S HA 0.565 5.035 4.470 -0.001 0.000 0.294 278 S C -0.716 173.813 174.600 -0.117 0.000 1.094 278 S CA -0.742 57.376 58.200 -0.137 0.000 0.931 278 S CB 2.138 65.293 63.200 -0.074 0.000 1.093 278 S HN 0.473 nan 8.310 nan 0.000 0.488 279 T N 0.906 115.387 114.554 -0.122 0.000 2.903 279 T HA 0.725 5.075 4.350 -0.001 0.000 0.299 279 T C -1.467 173.212 174.700 -0.035 0.000 1.093 279 T CA -0.271 61.790 62.100 -0.065 0.000 1.002 279 T CB 1.604 70.437 68.868 -0.058 0.000 1.127 279 T HN 0.546 nan 8.240 nan 0.000 0.488 280 T N 2.388 116.941 114.554 -0.002 0.000 2.912 280 T HA 0.732 5.081 4.350 -0.001 0.000 0.299 280 T C -0.997 173.734 174.700 0.052 0.000 1.052 280 T CA -0.778 61.337 62.100 0.024 0.000 0.996 280 T CB 1.527 70.411 68.868 0.027 0.000 1.070 280 T HN 0.815 nan 8.240 nan 0.000 0.465 281 S N 1.364 117.120 115.700 0.094 0.000 2.595 281 S HA 0.822 5.291 4.470 -0.001 0.000 0.281 281 S C -0.984 173.791 174.600 0.293 0.000 1.117 281 S CA -0.901 57.399 58.200 0.166 0.000 0.873 281 S CB 2.877 66.181 63.200 0.174 0.000 1.108 281 S HN 0.823 nan 8.310 nan 0.000 0.477 285 L N 2.378 123.588 121.223 -0.022 0.000 2.343 285 L HA 0.661 5.001 4.340 -0.001 0.000 0.278 285 L C 0.046 177.006 176.870 0.150 0.000 0.996 285 L CA -0.631 54.267 54.840 0.095 0.000 0.831 285 L CB 1.819 43.979 42.059 0.169 0.000 1.232 285 L HN 0.807 nan 8.230 nan 0.000 0.413 286 R N 2.915 123.495 120.500 0.134 0.000 2.445 286 R HA 0.663 5.003 4.340 -0.001 0.000 0.308 286 R C -0.917 175.480 176.300 0.161 0.000 0.961 286 R CA -0.624 55.556 56.100 0.133 0.000 0.862 286 R CB 1.818 32.170 30.300 0.085 0.000 1.144 286 R HN 0.469 nan 8.270 nan 0.000 0.447 287 V N 1.434 121.452 119.914 0.174 0.000 2.465 287 V HA 0.539 4.658 4.120 -0.001 0.000 0.279 287 V C -0.435 175.841 176.094 0.303 0.000 1.045 287 V CA -0.540 61.879 62.300 0.199 0.000 0.938 287 V CB 1.117 32.991 31.823 0.085 0.000 0.986 287 V HN 0.963 nan 8.190 nan 0.000 0.467 288 E N 3.399 123.810 120.200 0.351 0.000 2.367 288 E HA 0.412 4.761 4.350 -0.001 0.000 0.273 288 E C -1.198 175.755 176.600 0.588 0.000 0.903 288 E CA -0.985 55.687 56.400 0.454 0.000 0.764 288 E CB 1.715 31.559 29.700 0.239 0.000 1.252 288 E HN 0.744 nan 8.360 nan 0.000 0.446 289 W N 2.933 124.272 121.300 0.064 0.000 2.210 289 W HA 0.158 4.817 4.660 -0.001 0.000 0.330 289 W C 0.675 177.224 176.519 0.051 0.000 1.334 289 W CA -0.737 56.650 57.345 0.069 0.000 1.227 289 W CB 0.858 30.344 29.460 0.044 0.000 1.178 289 W HN 0.415 nan 8.180 nan 0.000 0.560 290 L N 0.000 121.328 121.223 0.175 0.000 2.949 290 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 290 L CA 0.000 54.891 54.840 0.084 0.000 0.813 290 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502