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 1bn3_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.352 175.328 0.040 0.000 0.993 4 H CA 0.000 56.062 56.048 0.024 0.000 1.023 4 H CB 0.000 nan 29.762 nan 0.000 1.292 5 W N 0.962 122.281 121.300 0.032 0.000 2.137 5 W HA -0.015 nan 4.660 nan 0.000 0.344 5 W C -1.481 175.020 176.519 -0.029 0.000 1.286 5 W CA -0.770 56.569 57.345 -0.011 0.000 1.240 5 W CB 0.716 30.007 29.460 -0.281 0.000 1.141 5 W HN -0.328 8.054 8.180 0.337 0.000 0.579 6 G N -0.904 108.018 108.800 0.203 0.000 2.677 6 G HA2 0.075 nan 3.960 nan 0.000 0.283 6 G HA3 0.075 nan 3.960 nan 0.000 0.283 6 G C -2.986 171.812 174.900 -0.170 0.000 1.221 6 G CA 0.284 45.288 45.100 -0.159 0.000 0.851 6 G HN 0.038 8.664 8.290 0.560 0.000 0.504 7 Y N -0.087 120.197 120.300 -0.027 0.000 2.719 7 Y HA 0.312 nan 4.550 nan 0.000 0.251 7 Y C -0.311 175.511 175.900 -0.130 0.000 1.159 7 Y CA -1.379 56.695 58.100 -0.044 0.000 1.166 7 Y CB 0.847 39.267 38.460 -0.067 0.000 1.219 7 Y HN 0.220 8.400 8.280 -0.167 0.000 0.551 8 G N -0.554 108.215 108.800 -0.052 0.000 2.502 8 G HA2 0.270 nan 3.960 nan 0.000 0.305 8 G HA3 0.270 nan 3.960 nan 0.000 0.305 8 G C -0.910 173.914 174.900 -0.127 0.000 1.190 8 G CA -0.943 44.113 45.100 -0.073 0.000 0.933 8 G HN -0.309 8.180 8.290 -0.074 -0.243 0.503 9 K N 0.058 120.338 120.400 -0.199 0.000 2.152 9 K HA -0.301 nan 4.320 nan 0.000 0.206 9 K C 1.789 178.178 176.600 -0.353 0.000 1.048 9 K CA 2.235 58.354 56.287 -0.280 0.000 0.933 9 K CB 0.033 32.290 32.500 -0.404 0.000 0.721 9 K HN 0.476 8.623 8.250 -0.172 0.000 0.447 10 H N -7.696 111.281 119.070 -0.155 0.000 2.544 10 H HA -0.025 nan 4.556 nan 0.000 0.269 10 H C -0.002 174.911 175.328 -0.693 0.000 0.970 10 H CA 1.795 57.624 56.048 -0.364 0.000 1.219 10 H CB 0.271 29.922 29.762 -0.185 0.000 1.421 10 H HN 0.034 8.090 8.280 -0.311 0.037 0.555 11 N N -3.732 114.775 118.700 -0.322 0.000 2.217 11 N HA 0.039 nan 4.740 nan 0.000 0.239 11 N C -0.212 175.354 175.510 0.093 0.000 1.330 11 N CA -0.959 52.004 53.050 -0.145 0.000 0.838 11 N CB 0.640 39.117 38.487 -0.017 0.000 1.287 11 N HN -0.477 7.670 8.380 -0.194 0.116 0.498 12 G N 1.856 110.644 108.800 -0.020 0.000 2.570 12 G HA2 0.207 nan 3.960 nan 0.000 0.276 12 G HA3 0.207 nan 3.960 nan 0.000 0.276 12 G C -1.646 172.836 174.900 -0.696 0.000 1.346 12 G CA -1.302 43.704 45.100 -0.158 0.000 1.034 12 G HN 0.315 8.636 8.290 -0.079 -0.078 0.512 13 P HA -0.261 nan 4.420 nan 0.000 0.217 13 P C 1.107 177.876 177.300 -0.885 0.000 1.151 13 P CA 2.603 64.509 63.100 -1.989 0.000 0.849 13 P CB -0.138 30.849 31.700 -1.187 0.000 0.787 14 E N -3.539 116.396 120.200 -0.442 0.000 2.409 14 E HA -0.298 nan 4.350 nan 0.000 0.198 14 E C 0.687 177.204 176.600 -0.139 0.000 1.024 14 E CA 2.293 58.563 56.400 -0.218 0.000 0.861 14 E CB -1.867 27.712 29.700 -0.202 0.000 0.788 14 E HN 0.515 8.605 8.360 -0.419 0.019 0.521 15 H N -2.384 116.632 119.070 -0.090 0.000 2.740 15 H HA 0.189 nan 4.556 nan 0.000 0.265 15 H C 2.201 177.594 175.328 0.107 0.000 0.978 15 H CA 0.773 56.828 56.048 0.011 0.000 1.198 15 H CB 0.959 30.754 29.762 0.054 0.000 1.467 15 H HN 0.143 8.218 8.280 -0.046 0.178 0.511 16 W N 0.160 121.534 121.300 0.123 0.000 2.325 16 W HA -0.339 nan 4.660 nan 0.000 0.299 16 W C 1.594 178.185 176.519 0.121 0.000 1.215 16 W CA 3.140 60.566 57.345 0.135 0.000 1.244 16 W CB -1.536 27.961 29.460 0.062 0.000 1.140 16 W HN -0.436 7.710 8.180 0.135 0.115 0.523 17 H N -4.231 115.018 119.070 0.298 0.000 2.422 17 H HA -0.268 nan 4.556 nan 0.000 0.298 17 H C 1.374 176.767 175.328 0.108 0.000 1.098 17 H CA 2.406 58.559 56.048 0.176 0.000 1.315 17 H CB -0.734 29.085 29.762 0.095 0.000 1.382 17 H HN 0.034 8.548 8.280 0.431 0.024 0.523 18 K N -1.488 118.645 120.400 -0.445 0.000 2.097 18 K HA -0.232 nan 4.320 nan 0.000 0.206 18 K C 0.811 177.308 176.600 -0.171 0.000 1.049 18 K CA 2.195 58.314 56.287 -0.279 0.000 0.933 18 K CB 0.039 32.367 32.500 -0.285 0.000 0.717 18 K HN -0.533 7.283 8.250 -0.667 0.033 0.442 19 D N -4.025 116.248 120.400 -0.211 0.000 2.392 19 D HA 0.032 nan 4.640 nan 0.000 0.206 19 D C 0.075 175.862 176.300 -0.855 0.000 1.046 19 D CA 1.527 55.211 54.000 -0.528 0.000 0.865 19 D CB 1.802 42.209 40.800 -0.655 0.000 0.969 19 D HN -0.721 7.578 8.370 -0.099 0.012 0.509 20 F N -1.171 118.772 119.950 -0.013 0.000 2.691 20 F HA 0.508 nan 4.527 nan 0.000 0.371 20 F C -1.892 173.932 175.800 0.040 0.000 1.159 20 F CA -3.218 54.769 58.000 -0.021 0.000 1.174 20 F CB 0.265 39.205 39.000 -0.100 0.000 1.419 20 F HN -0.136 8.092 8.300 0.021 0.084 0.514 21 P HA -0.232 nan 4.420 nan 0.000 0.218 21 P C 1.075 178.456 177.300 0.134 0.000 1.146 21 P CA 2.543 65.722 63.100 0.132 0.000 0.813 21 P CB -0.014 31.731 31.700 0.074 0.000 0.778 22 I N -3.474 117.176 120.570 0.132 0.000 3.010 22 I HA -0.261 nan 4.170 nan 0.000 0.271 22 I C 0.494 176.680 176.117 0.115 0.000 1.293 22 I CA 0.193 61.555 61.300 0.104 0.000 1.452 22 I CB -0.651 37.400 38.000 0.084 0.000 1.082 22 I HN -0.297 7.964 8.210 0.149 0.038 0.484 23 A N 0.126 123.044 122.820 0.163 0.000 2.024 23 A HA -0.293 nan 4.320 nan 0.000 0.220 23 A C 1.194 178.851 177.584 0.123 0.000 1.164 23 A CA 2.763 54.908 52.037 0.180 0.000 0.643 23 A CB -0.437 18.735 19.000 0.288 0.000 0.806 23 A HN -0.169 7.927 8.150 0.201 0.175 0.451 24 K N -3.174 117.284 120.400 0.096 0.000 2.593 24 K HA 0.143 nan 4.320 nan 0.000 0.208 24 K C -0.323 176.304 176.600 0.044 0.000 1.051 24 K CA -1.829 54.486 56.287 0.046 0.000 1.111 24 K CB -0.254 32.253 32.500 0.012 0.000 0.849 24 K HN -0.460 7.819 8.250 0.112 0.039 0.479 25 G N -0.886 107.950 108.800 0.059 0.000 2.570 25 G HA2 -0.070 nan 3.960 nan 0.000 0.276 25 G HA3 -0.070 nan 3.960 nan 0.000 0.276 25 G C 0.656 175.587 174.900 0.050 0.000 1.346 25 G CA -0.477 44.655 45.100 0.054 0.000 1.034 25 G HN -0.106 8.058 8.290 0.074 0.170 0.512 26 E N -1.323 118.908 120.200 0.053 0.000 2.299 26 E HA -0.052 nan 4.350 nan 0.000 0.193 26 E C 0.040 176.685 176.600 0.075 0.000 0.998 26 E CA 0.971 57.403 56.400 0.054 0.000 0.851 26 E CB 0.532 30.260 29.700 0.048 0.000 0.795 26 E HN 0.331 8.723 8.360 0.052 0.000 0.492 27 R N -2.778 117.779 120.500 0.095 0.000 2.681 27 R HA 0.238 nan 4.340 nan 0.000 0.277 27 R C -0.854 175.546 176.300 0.167 0.000 1.563 27 R CA -1.172 55.013 56.100 0.142 0.000 1.673 27 R CB 0.165 30.555 30.300 0.150 0.000 1.258 27 R HN -0.634 7.975 8.270 0.087 -0.287 0.650 28 Q N 0.488 120.371 119.800 0.138 0.000 2.222 28 Q HA 0.288 nan 4.340 nan 0.000 0.252 28 Q C -1.151 174.934 176.000 0.140 0.000 0.926 28 Q CA -1.018 54.866 55.803 0.135 0.000 0.899 28 Q CB 2.629 31.424 28.738 0.094 0.000 1.250 28 Q HN 0.055 8.390 8.270 0.109 0.000 0.441 29 S N 2.263 118.044 115.700 0.135 0.000 2.648 29 S HA 0.718 nan 4.470 nan 0.000 0.305 29 S C -2.489 172.066 174.600 -0.074 0.000 1.094 29 S CA -2.768 55.434 58.200 0.003 0.000 0.983 29 S CB 1.369 64.549 63.200 -0.034 0.000 1.101 29 S HN 0.367 8.775 8.310 0.162 0.000 0.514 30 P HA 0.441 nan 4.420 nan 0.000 0.282 30 P C -1.879 175.197 177.300 -0.374 0.000 1.287 30 P CA -0.912 61.779 63.100 -0.682 0.000 0.792 30 P CB 0.895 32.028 31.700 -0.944 0.000 1.163 31 V N -8.250 111.435 119.914 -0.381 0.000 3.102 31 V HA 0.556 nan 4.120 nan 0.000 0.312 31 V C -1.625 174.365 176.094 -0.173 0.000 1.135 31 V CA -2.886 59.256 62.300 -0.263 0.000 1.022 31 V CB 3.085 34.644 31.823 -0.440 0.000 1.056 31 V HN -0.447 7.470 8.190 -0.455 0.000 0.436 32 D N -0.392 119.911 120.400 -0.161 0.000 2.264 32 D HA 0.238 nan 4.640 nan 0.000 0.250 32 D C -0.040 176.143 176.300 -0.195 0.000 1.113 32 D CA -0.758 53.162 54.000 -0.135 0.000 0.871 32 D CB 1.342 42.072 40.800 -0.116 0.000 1.167 32 D HN 0.228 8.498 8.370 -0.167 0.000 0.447 33 I N 5.875 126.309 120.570 -0.228 0.000 2.287 33 I HA -0.024 nan 4.170 nan 0.000 0.290 33 I C -1.412 174.489 176.117 -0.360 0.000 1.069 33 I CA -0.672 60.398 61.300 -0.384 0.000 1.237 33 I CB 0.726 38.334 38.000 -0.653 0.000 1.418 33 I HN 0.478 8.468 8.210 -0.177 0.113 0.481 34 D N 8.728 128.970 120.400 -0.263 0.000 2.336 34 D HA 0.103 nan 4.640 nan 0.000 0.249 34 D C 0.798 176.977 176.300 -0.202 0.000 1.213 34 D CA -0.086 53.804 54.000 -0.182 0.000 0.870 34 D CB 1.326 42.066 40.800 -0.100 0.000 1.076 34 D HN 0.139 8.364 8.370 -0.241 0.000 0.483 35 T N 4.039 118.454 114.554 -0.231 0.000 2.995 35 T HA -0.100 nan 4.350 nan 0.000 0.269 35 T C 1.483 176.093 174.700 -0.151 0.000 1.091 35 T CA 1.905 63.898 62.100 -0.177 0.000 1.128 35 T CB -0.337 68.460 68.868 -0.119 0.000 0.891 35 T HN 0.650 9.108 8.240 -0.241 -0.363 0.492 36 H N 0.399 119.472 119.070 0.005 0.000 2.436 36 H HA 0.051 nan 4.556 nan 0.000 0.294 36 H C 1.677 177.005 175.328 0.000 0.000 1.048 36 H CA 1.745 57.799 56.048 0.010 0.000 1.353 36 H CB 0.218 29.982 29.762 0.003 0.000 1.414 36 H HN -0.150 8.156 8.280 -0.148 -0.115 0.536 37 T N -6.585 108.019 114.554 0.084 0.000 3.069 37 T HA 0.120 nan 4.350 nan 0.000 0.252 37 T C 0.075 174.785 174.700 0.017 0.000 1.053 37 T CA -0.618 61.508 62.100 0.043 0.000 0.964 37 T CB 0.002 68.883 68.868 0.021 0.000 1.005 37 T HN -0.405 8.124 8.240 0.047 -0.261 0.532 38 A N 1.862 124.685 122.820 0.005 0.000 2.425 38 A HA 0.023 nan 4.320 nan 0.000 0.249 38 A C -1.301 176.302 177.584 0.032 0.000 1.084 38 A CA -0.070 51.972 52.037 0.010 0.000 0.781 38 A CB 0.945 19.952 19.000 0.013 0.000 1.019 38 A HN -0.515 7.577 8.150 0.003 0.059 0.490 39 K N 3.506 123.924 120.400 0.031 0.000 2.240 39 K HA 0.262 nan 4.320 nan 0.000 0.271 39 K C -0.786 175.816 176.600 0.002 0.000 1.018 39 K CA -1.692 54.610 56.287 0.025 0.000 0.874 39 K CB 2.227 34.734 32.500 0.013 0.000 1.098 39 K HN 0.215 8.486 8.250 0.035 0.000 0.458 40 Y N 7.605 127.849 120.300 -0.094 0.000 2.526 40 Y HA -0.169 nan 4.550 nan 0.000 0.330 40 Y C -1.204 174.644 175.900 -0.086 0.000 1.156 40 Y CA 0.261 58.277 58.100 -0.141 0.000 1.419 40 Y CB 0.522 38.902 38.460 -0.133 0.000 1.250 40 Y HN 0.335 8.699 8.280 0.140 0.000 0.540 41 D N 8.342 128.217 120.400 -0.876 0.000 2.440 41 D HA 0.386 nan 4.640 nan 0.000 0.252 41 D C -1.268 174.496 176.300 -0.894 0.000 1.180 41 D CA -3.168 50.423 54.000 -0.682 0.000 0.894 41 D CB 1.615 42.229 40.800 -0.309 0.000 1.111 41 D HN 0.211 8.112 8.370 -0.782 0.000 0.544 42 P HA -0.001 nan 4.420 nan 0.000 0.230 42 P C -0.068 177.123 177.300 -0.181 0.000 1.158 42 P CA 1.143 63.994 63.100 -0.415 0.000 0.769 42 P CB 0.273 31.909 31.700 -0.105 0.000 0.807 43 S N -1.336 114.259 115.700 -0.175 0.000 2.593 43 S HA -0.021 nan 4.470 nan 0.000 0.217 43 S C -0.398 174.160 174.600 -0.069 0.000 0.966 43 S CA 0.591 58.738 58.200 -0.089 0.000 0.914 43 S CB 0.267 63.426 63.200 -0.068 0.000 0.776 43 S HN -0.179 8.219 8.310 -0.226 -0.224 0.523 44 L N 2.298 123.460 121.223 -0.102 0.000 2.360 44 L HA -0.019 nan 4.340 nan 0.000 0.276 44 L C -0.240 176.639 176.870 0.013 0.000 1.121 44 L CA 0.042 54.863 54.840 -0.033 0.000 0.845 44 L CB 0.042 42.055 42.059 -0.076 0.000 1.143 44 L HN -0.768 7.177 8.230 -0.183 0.176 0.452 45 K N 7.489 127.918 120.400 0.049 0.000 2.107 45 K HA 0.188 nan 4.320 nan 0.000 0.251 45 K C -2.071 174.591 176.600 0.104 0.000 1.012 45 K CA -1.728 54.587 56.287 0.047 0.000 0.920 45 K CB -0.014 32.496 32.500 0.016 0.000 1.033 45 K HN -0.084 8.196 8.250 0.050 0.000 0.478 46 P HA 0.036 nan 4.420 nan 0.000 0.274 46 P C -0.856 176.463 177.300 0.032 0.000 1.237 46 P CA -0.750 62.406 63.100 0.093 0.000 0.793 46 P CB 0.701 32.422 31.700 0.034 0.000 0.977 47 L N -0.025 121.201 121.223 0.005 0.000 2.439 47 L HA 0.245 nan 4.340 nan 0.000 0.269 47 L C -0.192 176.593 176.870 -0.142 0.000 1.179 47 L CA 0.018 54.766 54.840 -0.153 0.000 0.828 47 L CB 0.590 42.504 42.059 -0.241 0.000 1.106 47 L HN 0.260 8.545 8.230 0.090 0.000 0.467 48 S N 2.556 118.147 115.700 -0.181 0.000 2.667 48 S HA 0.272 nan 4.470 nan 0.000 0.304 48 S C -1.859 172.601 174.600 -0.233 0.000 1.135 48 S CA -1.110 56.991 58.200 -0.165 0.000 1.125 48 S CB 0.753 63.880 63.200 -0.123 0.000 0.996 48 S HN 0.622 8.803 8.310 -0.216 0.000 0.474 49 V N 6.922 126.663 119.914 -0.289 0.000 2.294 49 V HA 0.356 nan 4.120 nan 0.000 0.272 49 V C -0.150 175.699 176.094 -0.407 0.000 1.027 49 V CA -1.393 60.622 62.300 -0.475 0.000 0.823 49 V CB -0.199 31.244 31.823 -0.635 0.000 1.030 49 V HN 0.614 8.657 8.190 -0.244 0.000 0.457 50 S N 9.029 124.567 115.700 -0.270 0.000 2.567 50 S HA 0.337 nan 4.470 nan 0.000 0.262 50 S C -1.035 173.614 174.600 0.082 0.000 1.237 50 S CA -1.078 57.063 58.200 -0.098 0.000 1.093 50 S CB -0.696 62.479 63.200 -0.040 0.000 1.095 50 S HN 0.534 8.708 8.310 -0.227 0.000 0.489 51 Y N 2.853 123.132 120.300 -0.035 0.000 2.658 51 Y HA 0.079 nan 4.550 nan 0.000 0.276 51 Y C -0.046 175.844 175.900 -0.017 0.000 1.167 51 Y CA -2.106 55.974 58.100 -0.035 0.000 1.230 51 Y CB -0.223 38.206 38.460 -0.052 0.000 1.144 51 Y HN -0.023 8.242 8.280 -0.026 0.000 0.529 52 D N -1.227 119.249 120.400 0.126 0.000 2.277 52 D HA -0.180 nan 4.640 nan 0.000 0.208 52 D C 1.058 177.399 176.300 0.068 0.000 0.962 52 D CA 2.008 56.052 54.000 0.073 0.000 0.865 52 D CB -0.702 40.121 40.800 0.038 0.000 0.939 52 D HN -0.056 8.306 8.370 0.101 0.068 0.510 53 Q N -2.037 117.810 119.800 0.078 0.000 2.188 53 Q HA 0.214 nan 4.340 nan 0.000 0.212 53 Q C -1.096 174.960 176.000 0.094 0.000 0.846 53 Q CA -1.558 54.288 55.803 0.071 0.000 0.989 53 Q CB -0.155 28.618 28.738 0.058 0.000 1.114 53 Q HN -0.370 7.928 8.270 0.091 0.027 0.488 54 A N 0.113 122.999 122.820 0.110 0.000 2.498 54 A HA 0.028 nan 4.320 nan 0.000 0.239 54 A C -0.900 176.828 177.584 0.240 0.000 1.068 54 A CA 0.872 53.000 52.037 0.152 0.000 0.766 54 A CB 0.420 19.465 19.000 0.075 0.000 1.003 54 A HN -0.869 7.266 8.150 0.106 0.079 0.497 55 T N 4.833 119.590 114.554 0.338 0.000 3.009 55 T HA 0.293 nan 4.350 nan 0.000 0.346 55 T C -1.167 173.660 174.700 0.211 0.000 1.092 55 T CA -0.575 61.665 62.100 0.233 0.000 1.080 55 T CB 0.449 69.403 68.868 0.144 0.000 1.037 55 T HN 0.395 8.882 8.240 0.410 0.000 0.487 56 S N 6.210 121.917 115.700 0.013 0.000 2.585 56 S HA 0.501 nan 4.470 nan 0.000 0.273 56 S C -0.156 174.330 174.600 -0.190 0.000 1.339 56 S CA 0.037 57.955 58.200 -0.471 0.000 1.028 56 S CB 0.739 63.690 63.200 -0.417 0.000 0.906 56 S HN 0.359 8.729 8.310 0.099 0.000 0.528 57 L N -0.426 120.678 121.223 -0.199 0.000 2.638 57 L HA 0.339 nan 4.340 nan 0.000 0.195 57 L C 0.479 177.324 176.870 -0.041 0.000 1.065 57 L CA 0.811 55.604 54.840 -0.078 0.000 0.859 57 L CB 1.772 43.800 42.059 -0.051 0.000 1.269 57 L HN 0.868 8.898 8.230 -0.332 0.000 0.484 58 R N -4.272 116.185 120.500 -0.072 0.000 2.855 58 R HA 0.751 nan 4.340 nan 0.000 0.266 58 R C -2.429 173.799 176.300 -0.121 0.000 1.034 58 R CA -1.209 54.862 56.100 -0.049 0.000 0.944 58 R CB 4.800 35.061 30.300 -0.065 0.000 1.219 58 R HN -0.739 7.448 8.270 -0.139 0.000 0.474 59 I N -0.123 120.355 120.570 -0.153 0.000 2.569 59 I HA 0.821 nan 4.170 nan 0.000 0.290 59 I C -2.805 173.214 176.117 -0.165 0.000 1.088 59 I CA -1.908 59.227 61.300 -0.276 0.000 1.047 59 I CB 3.111 40.758 38.000 -0.588 0.000 1.237 59 I HN 0.142 8.293 8.210 -0.098 0.000 0.421 60 L N 2.810 123.970 121.223 -0.105 0.000 2.506 60 L HA 0.717 nan 4.340 nan 0.000 0.257 60 L C -2.900 173.970 176.870 -0.001 0.000 0.964 60 L CA -1.244 53.559 54.840 -0.062 0.000 0.836 60 L CB 3.662 45.688 42.059 -0.055 0.000 1.384 60 L HN 0.342 8.520 8.230 -0.087 0.000 0.410 61 N N 0.868 119.565 118.700 -0.006 0.000 2.419 61 N HA 0.306 nan 4.740 nan 0.000 0.264 61 N C -0.471 175.039 175.510 -0.000 0.000 1.031 61 N CA -0.937 52.132 53.050 0.032 0.000 0.951 61 N CB 1.845 40.337 38.487 0.007 0.000 1.101 61 N HN 0.121 8.480 8.380 -0.035 0.000 0.488 62 N N 7.188 125.891 118.700 0.006 0.000 2.214 62 N HA 0.168 nan 4.740 nan 0.000 0.214 62 N C 1.127 176.525 175.510 -0.187 0.000 1.132 62 N CA -1.150 51.872 53.050 -0.048 0.000 0.856 62 N CB -0.092 38.399 38.487 0.007 0.000 1.020 62 N HN 0.266 8.676 8.380 0.049 0.000 0.509 63 G N 0.245 108.968 108.800 -0.128 0.000 2.205 63 G HA2 -0.402 nan 3.960 nan 0.000 0.261 63 G HA3 -0.402 nan 3.960 nan 0.000 0.261 63 G C -0.747 174.058 174.900 -0.158 0.000 0.980 63 G CA 1.274 46.262 45.100 -0.187 0.000 0.632 63 G HN 0.589 9.215 8.290 -0.028 -0.353 0.533 64 H N -1.784 117.376 119.070 0.149 0.000 2.735 64 H HA 0.372 nan 4.556 nan 0.000 0.250 64 H C -1.657 173.777 175.328 0.178 0.000 0.948 64 H CA 0.605 56.783 56.048 0.216 0.000 1.137 64 H CB 2.892 32.727 29.762 0.123 0.000 1.440 64 H HN 0.036 8.499 8.280 -0.014 -0.191 0.444 65 A N -4.060 118.873 122.820 0.188 0.000 2.483 65 A HA 0.272 nan 4.320 nan 0.000 0.294 65 A C -3.040 174.648 177.584 0.173 0.000 1.077 65 A CA -0.317 51.778 52.037 0.097 0.000 0.633 65 A CB 1.960 20.915 19.000 -0.075 0.000 1.318 65 A HN -0.058 8.520 8.150 0.171 -0.325 0.455 66 F N -4.131 115.914 119.950 0.158 0.000 2.436 66 F HA 0.848 nan 4.527 nan 0.000 0.340 66 F C -2.052 173.752 175.800 0.006 0.000 1.113 66 F CA -2.965 55.038 58.000 0.005 0.000 1.022 66 F CB 1.780 40.713 39.000 -0.112 0.000 1.128 66 F HN 0.227 8.550 8.300 0.037 0.000 0.466 67 N N 2.107 120.839 118.700 0.053 0.000 2.314 67 N HA 0.499 nan 4.740 nan 0.000 0.294 67 N C -1.491 173.908 175.510 -0.186 0.000 1.029 67 N CA -0.547 52.461 53.050 -0.069 0.000 0.845 67 N CB 3.787 42.242 38.487 -0.054 0.000 1.321 67 N HN 0.361 8.787 8.380 0.077 0.000 0.481 68 V N 4.017 123.668 119.914 -0.439 0.000 2.383 68 V HA 0.266 nan 4.120 nan 0.000 0.275 68 V C -1.116 174.744 176.094 -0.389 0.000 1.036 68 V CA -0.521 61.425 62.300 -0.590 0.000 0.889 68 V CB -0.262 30.892 31.823 -1.116 0.000 0.985 68 V HN 0.389 8.242 8.190 -0.562 0.000 0.459 69 E N 6.228 126.257 120.200 -0.285 0.000 2.222 69 E HA 0.733 nan 4.350 nan 0.000 0.272 69 E C -1.279 175.180 176.600 -0.236 0.000 0.982 69 E CA -1.833 54.494 56.400 -0.121 0.000 0.842 69 E CB 2.758 32.409 29.700 -0.081 0.000 1.144 69 E HN 0.628 8.710 8.360 -0.280 0.110 0.397 70 F N 0.251 120.206 119.950 0.009 0.000 2.579 70 F HA 0.473 nan 4.527 nan 0.000 0.324 70 F C -0.628 175.202 175.800 0.050 0.000 1.058 70 F CA -1.290 56.737 58.000 0.045 0.000 0.944 70 F CB 2.960 41.988 39.000 0.047 0.000 1.245 70 F HN 0.406 8.896 8.300 0.317 0.000 0.477 71 D N 1.709 122.258 120.400 0.248 0.000 2.338 71 D HA -0.130 nan 4.640 nan 0.000 0.255 71 D C -0.307 176.114 176.300 0.200 0.000 1.237 71 D CA -0.146 53.957 54.000 0.172 0.000 0.883 71 D CB 0.780 41.657 40.800 0.129 0.000 1.087 71 D HN 0.404 8.939 8.370 0.273 0.000 0.485 72 D N 3.852 124.380 120.400 0.212 0.000 2.892 72 D HA 0.133 nan 4.640 nan 0.000 0.291 72 D C 0.218 176.681 176.300 0.272 0.000 1.341 72 D CA -1.303 52.855 54.000 0.263 0.000 0.844 72 D CB -0.506 40.548 40.800 0.423 0.000 1.093 72 D HN -0.223 8.262 8.370 0.193 0.000 0.480 73 S N -1.943 113.867 115.700 0.183 0.000 2.501 73 S HA -0.188 nan 4.470 nan 0.000 0.220 73 S C 0.296 174.976 174.600 0.133 0.000 0.997 73 S CA 1.002 59.297 58.200 0.159 0.000 0.919 73 S CB 0.661 63.927 63.200 0.110 0.000 0.778 73 S HN -0.509 8.025 8.310 0.154 -0.132 0.523 74 Q N -0.893 118.972 119.800 0.109 0.000 2.501 74 Q HA 0.124 nan 4.340 nan 0.000 0.288 74 Q C -2.023 174.003 176.000 0.045 0.000 1.051 74 Q CA -0.880 54.964 55.803 0.068 0.000 0.788 74 Q CB 3.643 32.415 28.738 0.056 0.000 1.469 74 Q HN -0.632 7.667 8.270 0.119 0.043 0.416 75 D N 2.519 122.926 120.400 0.011 0.000 2.540 75 D HA -0.072 nan 4.640 nan 0.000 0.237 75 D C -0.925 175.388 176.300 0.021 0.000 1.181 75 D CA 0.951 54.945 54.000 -0.010 0.000 1.119 75 D CB -1.206 39.576 40.800 -0.029 0.000 1.119 75 D HN 0.130 8.505 8.370 0.009 0.000 0.498 76 K N 0.684 121.109 120.400 0.043 0.000 2.099 76 K HA -0.102 nan 4.320 nan 0.000 0.203 76 K C -1.251 175.394 176.600 0.074 0.000 1.047 76 K CA 1.206 57.531 56.287 0.062 0.000 0.963 76 K CB 1.078 33.629 32.500 0.085 0.000 0.759 76 K HN 0.165 8.410 8.250 0.045 0.031 0.451 77 A N -3.462 119.400 122.820 0.070 0.000 2.340 77 A HA 0.562 nan 4.320 nan 0.000 0.297 77 A C -2.421 175.280 177.584 0.195 0.000 1.195 77 A CA -1.249 50.877 52.037 0.148 0.000 0.769 77 A CB 1.444 20.395 19.000 -0.081 0.000 1.163 77 A HN -0.366 7.812 8.150 0.047 0.000 0.472 78 V N -0.616 119.420 119.914 0.203 0.000 3.046 78 V HA 1.031 nan 4.120 nan 0.000 0.316 78 V C -2.349 173.788 176.094 0.072 0.000 1.104 78 V CA -3.231 59.152 62.300 0.137 0.000 1.006 78 V CB 3.538 35.374 31.823 0.022 0.000 1.058 78 V HN 0.513 8.811 8.190 0.180 0.000 0.440 79 L N 1.040 122.264 121.223 0.001 0.000 2.356 79 L HA 0.847 nan 4.340 nan 0.000 0.277 79 L C -1.765 175.012 176.870 -0.155 0.000 0.996 79 L CA -1.050 53.666 54.840 -0.207 0.000 0.822 79 L CB 2.707 44.442 42.059 -0.539 0.000 1.256 79 L HN 0.662 8.825 8.230 0.060 0.103 0.413 80 K N 2.241 122.533 120.400 -0.180 0.000 2.466 80 K HA 0.498 nan 4.320 nan 0.000 0.277 80 K C -1.263 175.239 176.600 -0.163 0.000 1.039 80 K CA -1.583 54.627 56.287 -0.128 0.000 0.904 80 K CB 4.319 36.772 32.500 -0.078 0.000 1.506 80 K HN 0.673 8.690 8.250 -0.216 0.103 0.441 81 G N -2.406 106.324 108.800 -0.117 0.000 2.598 81 G HA2 -0.451 nan 3.960 nan 0.000 0.244 81 G HA3 -0.451 nan 3.960 nan 0.000 0.244 81 G C 0.015 174.834 174.900 -0.134 0.000 1.302 81 G CA -0.366 44.673 45.100 -0.102 0.000 0.903 81 G HN 0.454 8.692 8.290 -0.085 0.000 0.575 82 G N -0.322 108.428 108.800 -0.082 0.000 2.596 82 G HA2 -0.359 nan 3.960 nan 0.000 0.295 82 G HA3 -0.359 nan 3.960 nan 0.000 0.295 82 G C -1.795 173.097 174.900 -0.013 0.000 1.240 82 G CA 0.521 45.591 45.100 -0.050 0.000 0.985 82 G HN -0.268 7.846 8.290 -0.035 0.155 0.555 83 P HA 0.129 nan 4.420 nan 0.000 0.257 83 P C -1.143 176.108 177.300 -0.082 0.000 1.281 83 P CA 0.116 63.202 63.100 -0.023 0.000 0.826 83 P CB 0.086 31.794 31.700 0.013 0.000 1.237 84 L N -0.413 120.725 121.223 -0.142 0.000 2.360 84 L HA 0.126 nan 4.340 nan 0.000 0.271 84 L C -0.746 176.109 176.870 -0.025 0.000 1.057 84 L CA -0.825 53.934 54.840 -0.136 0.000 0.803 84 L CB 0.758 42.626 42.059 -0.319 0.000 1.207 84 L HN -0.416 7.625 8.230 -0.164 0.090 0.445 85 D N 1.725 122.161 120.400 0.060 0.000 2.620 85 D HA 0.151 nan 4.640 nan 0.000 0.252 85 D C -0.519 175.833 176.300 0.086 0.000 1.207 85 D CA -0.421 53.607 54.000 0.047 0.000 0.884 85 D CB 1.737 42.552 40.800 0.024 0.000 1.262 85 D HN 0.239 8.683 8.370 0.122 0.000 0.552 86 G N 2.093 110.919 108.800 0.043 0.000 2.479 86 G HA2 -0.249 nan 3.960 nan 0.000 0.686 86 G HA3 -0.249 nan 3.960 nan 0.000 0.686 86 G C -1.839 173.084 174.900 0.038 0.000 1.295 86 G CA -0.601 44.489 45.100 -0.016 0.000 0.922 86 G HN -0.014 8.289 8.290 0.021 0.000 0.582 87 T N 2.588 117.091 114.554 -0.084 0.000 2.837 87 T HA 0.397 nan 4.350 nan 0.000 0.285 87 T C -0.911 173.688 174.700 -0.169 0.000 0.984 87 T CA 0.299 62.363 62.100 -0.059 0.000 1.049 87 T CB 1.164 69.962 68.868 -0.117 0.000 0.947 87 T HN 0.170 8.311 8.240 -0.165 0.000 0.472 88 Y N 4.811 124.996 120.300 -0.193 0.000 2.341 88 Y HA 0.461 nan 4.550 nan 0.000 0.338 88 Y C -1.263 174.549 175.900 -0.146 0.000 0.965 88 Y CA -1.642 56.341 58.100 -0.195 0.000 1.108 88 Y CB 2.127 40.506 38.460 -0.135 0.000 1.180 88 Y HN 0.456 8.848 8.280 0.186 0.000 0.458 89 R N 2.301 122.641 120.500 -0.267 0.000 2.404 89 R HA 0.538 nan 4.340 nan 0.000 0.291 89 R C -1.217 175.068 176.300 -0.024 0.000 1.025 89 R CA -1.084 54.893 56.100 -0.206 0.000 0.991 89 R CB 1.872 31.869 30.300 -0.504 0.000 1.053 89 R HN 0.400 8.279 8.270 -0.652 0.000 0.479 90 L N 2.507 123.706 121.223 -0.040 0.000 2.360 90 L HA 0.065 nan 4.340 nan 0.000 0.276 90 L C -1.189 175.642 176.870 -0.065 0.000 1.121 90 L CA 0.923 55.565 54.840 -0.331 0.000 0.845 90 L CB 0.432 42.139 42.059 -0.587 0.000 1.143 90 L HN 0.118 8.352 8.230 0.007 0.000 0.452 91 I N 6.093 126.698 120.570 0.058 0.000 3.883 91 I HA 0.206 nan 4.170 nan 0.000 0.305 91 I C -1.952 174.286 176.117 0.203 0.000 1.247 91 I CA -0.583 60.840 61.300 0.205 0.000 1.350 91 I CB 2.471 40.629 38.000 0.263 0.000 1.194 91 I HN 0.864 9.061 8.210 -0.021 0.000 0.441 92 Q N -4.264 115.636 119.800 0.166 0.000 2.776 92 Q HA 0.454 nan 4.340 nan 0.000 0.289 92 Q C -2.556 173.607 176.000 0.271 0.000 0.912 92 Q CA -0.801 55.152 55.803 0.250 0.000 0.789 92 Q CB 2.913 31.723 28.738 0.120 0.000 1.498 92 Q HN -0.645 7.665 8.270 0.066 0.000 0.408 93 F N -4.545 115.536 119.950 0.219 0.000 2.599 93 F HA 0.929 nan 4.527 nan 0.000 0.311 93 F C -2.367 173.467 175.800 0.057 0.000 1.076 93 F CA -1.626 56.404 58.000 0.049 0.000 0.937 93 F CB 3.448 42.437 39.000 -0.019 0.000 1.282 93 F HN 0.174 8.474 8.300 0.001 0.000 0.460 94 H N -4.856 114.285 119.070 0.118 0.000 2.960 94 H HA 0.731 nan 4.556 nan 0.000 0.323 94 H C -2.692 172.467 175.328 -0.281 0.000 1.326 94 H CA -1.491 54.495 56.048 -0.104 0.000 1.124 94 H CB 3.280 32.973 29.762 -0.115 0.000 1.853 94 H HN 0.357 8.465 8.280 -0.288 0.000 0.536 95 F N -3.167 116.694 119.950 -0.147 0.000 2.598 95 F HA 0.579 nan 4.527 nan 0.000 0.327 95 F C -0.729 175.076 175.800 0.008 0.000 1.057 95 F CA -1.563 56.441 58.000 0.007 0.000 0.957 95 F CB 3.552 42.569 39.000 0.028 0.000 1.278 95 F HN -0.102 8.234 8.300 0.059 0.000 0.484 96 H N -1.722 117.642 119.070 0.490 0.000 2.667 96 H HA 0.646 nan 4.556 nan 0.000 0.353 96 H C -1.963 173.686 175.328 0.534 0.000 1.072 96 H CA -0.591 55.620 56.048 0.270 0.000 1.214 96 H CB 3.150 33.030 29.762 0.198 0.000 1.600 96 H HN 0.151 8.819 8.280 0.646 0.000 0.527 97 W N 0.266 121.818 121.300 0.420 0.000 3.042 97 W HA 0.615 nan 4.660 nan 0.000 0.342 97 W C -2.650 174.117 176.519 0.414 0.000 1.240 97 W CA -1.477 56.103 57.345 0.392 0.000 1.166 97 W CB 1.908 31.642 29.460 0.456 0.000 1.469 97 W HN 0.828 9.226 8.180 -0.206 -0.341 0.579 98 G N -3.171 105.950 108.800 0.535 0.000 2.601 98 G HA2 0.497 nan 3.960 nan 0.000 0.317 98 G HA3 0.497 nan 3.960 nan 0.000 0.317 98 G C -0.862 174.290 174.900 0.421 0.000 1.246 98 G CA -2.003 43.378 45.100 0.468 0.000 1.012 98 G HN -0.364 8.247 8.290 0.535 0.000 0.494 99 S N -1.722 114.177 115.700 0.331 0.000 2.558 99 S HA -0.002 nan 4.470 nan 0.000 0.217 99 S C 0.003 174.720 174.600 0.196 0.000 0.975 99 S CA 1.285 59.637 58.200 0.253 0.000 0.912 99 S CB 0.555 63.876 63.200 0.203 0.000 0.776 99 S HN -0.110 8.613 8.310 0.347 -0.205 0.526 100 L N -1.408 119.930 121.223 0.192 0.000 2.415 100 L HA 0.260 nan 4.340 nan 0.000 0.256 100 L C -0.575 176.365 176.870 0.117 0.000 1.010 100 L CA -1.201 53.717 54.840 0.130 0.000 0.826 100 L CB 3.676 45.800 42.059 0.109 0.000 1.405 100 L HN -0.766 7.540 8.230 0.230 0.063 0.410 101 D N 1.774 122.220 120.400 0.077 0.000 2.263 101 D HA -0.166 nan 4.640 nan 0.000 0.208 101 D C 0.992 177.311 176.300 0.031 0.000 0.971 101 D CA 2.561 56.596 54.000 0.060 0.000 0.867 101 D CB 0.021 40.843 40.800 0.036 0.000 0.929 101 D HN 0.363 8.772 8.370 0.064 0.000 0.492 102 G N -3.523 105.285 108.800 0.014 0.000 3.124 102 G HA2 -0.073 nan 3.960 nan 0.000 0.212 102 G HA3 -0.073 nan 3.960 nan 0.000 0.212 102 G C -1.557 173.302 174.900 -0.068 0.000 1.181 102 G CA -0.092 44.986 45.100 -0.036 0.000 0.803 102 G HN -0.172 8.094 8.290 0.033 0.044 0.529 103 Q N -3.931 115.840 119.800 -0.048 0.000 2.590 103 Q HA 0.145 nan 4.340 nan 0.000 0.295 103 Q C -1.666 174.229 176.000 -0.175 0.000 0.973 103 Q CA -1.155 54.533 55.803 -0.193 0.000 0.768 103 Q CB 2.564 31.253 28.738 -0.081 0.000 1.479 103 Q HN -0.720 7.479 8.270 0.017 0.081 0.419 104 G N -2.409 106.042 108.800 -0.581 0.000 3.134 104 G HA2 -0.213 nan 3.960 nan 0.000 0.195 104 G HA3 -0.213 nan 3.960 nan 0.000 0.195 104 G C -0.966 173.835 174.900 -0.165 0.000 1.054 104 G CA -0.085 44.862 45.100 -0.255 0.000 0.828 104 G HN 0.330 7.919 8.290 -1.168 0.000 0.462 105 S N 1.993 117.645 115.700 -0.079 0.000 2.592 105 S HA -0.006 nan 4.470 nan 0.000 0.271 105 S C 0.208 174.814 174.600 0.010 0.000 1.326 105 S CA -0.161 58.143 58.200 0.173 0.000 1.024 105 S CB 1.058 64.525 63.200 0.444 0.000 0.921 105 S HN -0.521 7.725 8.310 -0.107 0.000 0.527 106 E N 1.031 121.330 120.200 0.165 0.000 2.075 106 E HA -0.093 nan 4.350 nan 0.000 0.190 106 E C 0.479 177.072 176.600 -0.012 0.000 0.969 106 E CA 1.834 58.272 56.400 0.064 0.000 0.815 106 E CB 0.742 30.438 29.700 -0.007 0.000 0.776 106 E HN 0.048 8.789 8.360 0.287 -0.209 0.457 107 H N -0.617 118.555 119.070 0.169 0.000 2.562 107 H HA 0.095 nan 4.556 nan 0.000 0.352 107 H C -0.673 174.790 175.328 0.226 0.000 1.125 107 H CA 1.472 57.621 56.048 0.168 0.000 1.379 107 H CB 1.199 31.108 29.762 0.245 0.000 1.464 107 H HN -0.376 8.480 8.280 0.415 -0.327 0.563 108 T N -3.681 110.974 114.554 0.169 0.000 2.916 108 T HA 0.633 nan 4.350 nan 0.000 0.292 108 T C -1.598 173.064 174.700 -0.063 0.000 1.064 108 T CA -2.209 59.885 62.100 -0.010 0.000 1.011 108 T CB 2.645 71.465 68.868 -0.081 0.000 1.152 108 T HN -0.229 8.084 8.240 0.121 0.000 0.510 109 V N 0.081 119.909 119.914 -0.145 0.000 2.376 109 V HA 0.428 nan 4.120 nan 0.000 0.287 109 V C -0.342 175.659 176.094 -0.156 0.000 1.015 109 V CA -0.889 61.301 62.300 -0.183 0.000 0.834 109 V CB 0.955 32.720 31.823 -0.097 0.000 1.001 109 V HN 0.065 8.151 8.190 -0.172 0.000 0.428 110 D N 9.356 129.657 120.400 -0.165 0.000 2.723 110 D HA -0.371 nan 4.640 nan 0.000 0.236 110 D C -0.668 175.570 176.300 -0.103 0.000 1.138 110 D CA 1.920 55.849 54.000 -0.119 0.000 0.676 110 D CB -1.389 39.353 40.800 -0.097 0.000 1.069 110 D HN 1.129 9.259 8.370 -0.207 0.116 0.430 111 K N -9.189 111.144 120.400 -0.111 0.000 3.547 111 K HA -0.484 nan 4.320 nan 0.000 0.309 111 K C -1.042 175.479 176.600 -0.132 0.000 1.324 111 K CA 0.923 57.149 56.287 -0.102 0.000 0.988 111 K CB -1.723 30.732 32.500 -0.076 0.000 1.261 111 K HN 0.422 8.901 8.250 -0.122 -0.301 0.444 112 K N 1.228 121.527 120.400 -0.169 0.000 2.322 112 K HA -0.068 nan 4.320 nan 0.000 0.283 112 K C -0.869 175.543 176.600 -0.314 0.000 1.042 112 K CA 0.068 56.204 56.287 -0.253 0.000 0.958 112 K CB 1.044 33.357 32.500 -0.311 0.000 0.984 112 K HN -0.181 7.756 8.250 -0.157 0.219 0.473 113 K N 4.725 124.931 120.400 -0.323 0.000 2.159 113 K HA 0.358 nan 4.320 nan 0.000 0.266 113 K C -0.838 175.539 176.600 -0.371 0.000 0.975 113 K CA -0.931 55.181 56.287 -0.291 0.000 0.865 113 K CB 1.864 34.200 32.500 -0.275 0.000 1.087 113 K HN 0.123 8.198 8.250 -0.293 0.000 0.446 114 Y N 1.480 121.667 120.300 -0.188 0.000 2.545 114 Y HA 0.236 nan 4.550 nan 0.000 0.324 114 Y C 0.325 176.224 175.900 -0.003 0.000 1.220 114 Y CA -0.765 57.288 58.100 -0.080 0.000 1.290 114 Y CB 2.082 40.526 38.460 -0.025 0.000 1.355 114 Y HN 0.414 8.733 8.280 0.066 0.000 0.516 115 A N -0.383 122.579 122.820 0.237 0.000 1.969 115 A HA -0.158 nan 4.320 nan 0.000 0.218 115 A C -1.517 176.241 177.584 0.289 0.000 1.169 115 A CA 2.446 54.601 52.037 0.196 0.000 0.635 115 A CB 0.334 19.433 19.000 0.164 0.000 0.810 115 A HN 0.305 8.637 8.150 0.303 0.000 0.445 116 A N -6.673 116.371 122.820 0.373 0.000 2.564 116 A HA 0.558 nan 4.320 nan 0.000 0.291 116 A C -2.901 174.979 177.584 0.494 0.000 1.102 116 A CA -0.167 52.164 52.037 0.490 0.000 0.660 116 A CB 2.889 22.254 19.000 0.608 0.000 1.283 116 A HN -0.817 7.544 8.150 0.393 0.024 0.430 117 E N -2.196 118.309 120.200 0.508 0.000 2.304 117 E HA 0.744 nan 4.350 nan 0.000 0.277 117 E C -2.473 174.255 176.600 0.213 0.000 0.898 117 E CA -1.062 55.563 56.400 0.374 0.000 0.764 117 E CB 4.630 34.556 29.700 0.378 0.000 1.216 117 E HN 0.289 9.005 8.360 0.593 0.000 0.419 118 L N 5.742 127.014 121.223 0.082 0.000 2.309 118 L HA 0.592 nan 4.340 nan 0.000 0.282 118 L C -2.165 174.715 176.870 0.017 0.000 1.036 118 L CA -1.028 53.662 54.840 -0.251 0.000 0.806 118 L CB 2.339 44.174 42.059 -0.373 0.000 1.220 118 L HN 0.884 9.084 8.230 0.127 0.106 0.429 119 H N 6.615 125.518 119.070 -0.279 0.000 2.708 119 H HA 0.384 nan 4.556 nan 0.000 0.320 119 H C -1.103 174.089 175.328 -0.228 0.000 0.991 119 H CA -2.245 53.684 56.048 -0.199 0.000 1.243 119 H CB 2.270 31.896 29.762 -0.227 0.000 1.446 119 H HN 0.866 8.883 8.280 -0.439 0.000 0.502 120 L N 5.265 126.513 121.223 0.042 0.000 2.255 120 L HA 0.271 nan 4.340 nan 0.000 0.289 120 L C -1.159 175.729 176.870 0.030 0.000 1.046 120 L CA -0.233 54.631 54.840 0.041 0.000 0.816 120 L CB 0.168 42.290 42.059 0.106 0.000 1.197 120 L HN 0.591 8.863 8.230 0.069 0.000 0.427 121 V N 5.604 125.516 119.914 -0.004 0.000 2.461 121 V HA 0.256 nan 4.120 nan 0.000 0.275 121 V C -1.010 175.066 176.094 -0.029 0.000 1.047 121 V CA -0.336 62.019 62.300 0.092 0.000 0.955 121 V CB -0.351 31.620 31.823 0.247 0.000 0.988 121 V HN 0.859 9.076 8.190 0.044 0.000 0.471 122 H N 5.715 124.905 119.070 0.200 0.000 2.747 122 H HA 0.815 nan 4.556 nan 0.000 0.371 122 H C -1.278 174.296 175.328 0.411 0.000 1.161 122 H CA -1.768 54.431 56.048 0.251 0.000 1.167 122 H CB 3.365 33.222 29.762 0.159 0.000 1.732 122 H HN 0.161 8.674 8.280 0.389 0.000 0.544 123 W N -1.248 120.267 121.300 0.358 0.000 2.736 123 W HA 0.388 nan 4.660 nan 0.000 0.335 123 W C -2.211 174.269 176.519 -0.066 0.000 1.059 123 W CA -2.912 54.548 57.345 0.192 0.000 1.226 123 W CB 2.393 31.968 29.460 0.190 0.000 1.416 123 W HN 0.435 8.677 8.180 0.104 0.000 0.505 124 N N 3.993 122.561 118.700 -0.220 0.000 2.427 124 N HA 0.137 nan 4.740 nan 0.000 0.269 124 N C 0.782 176.079 175.510 -0.355 0.000 1.235 124 N CA 0.001 52.574 53.050 -0.795 0.000 0.934 124 N CB 0.880 39.011 38.487 -0.593 0.000 1.121 124 N HN 0.664 8.994 8.380 0.099 0.109 0.480 128 Y N 1.732 122.072 120.300 0.067 0.000 2.466 128 Y HA -0.022 nan 4.550 nan 0.000 0.272 128 Y C 0.783 176.769 175.900 0.143 0.000 1.169 128 Y CA -0.537 57.620 58.100 0.094 0.000 1.285 128 Y CB 0.212 38.712 38.460 0.067 0.000 1.078 128 Y HN -0.239 7.929 8.280 -0.107 0.048 0.523 129 G N 0.432 109.436 108.800 0.340 0.000 3.909 129 G HA2 -0.529 nan 3.960 nan 0.000 0.218 129 G HA3 -0.529 nan 3.960 nan 0.000 0.218 129 G C -1.617 173.447 174.900 0.274 0.000 1.404 129 G CA 0.535 45.803 45.100 0.280 0.000 0.905 129 G HN 0.051 8.365 8.290 0.300 0.157 0.589 130 D N -2.218 118.170 120.400 -0.019 0.000 2.559 130 D HA 0.292 nan 4.640 nan 0.000 0.250 130 D C 0.339 176.137 176.300 -0.836 0.000 1.135 130 D CA -1.885 51.804 54.000 -0.518 0.000 0.955 130 D CB 2.438 43.101 40.800 -0.229 0.000 1.442 130 D HN -0.724 7.616 8.370 0.052 0.061 0.471 131 F N 1.131 120.307 119.950 -1.290 0.000 2.126 131 F HA -0.250 nan 4.527 nan 0.000 0.299 131 F C 1.196 176.764 175.800 -0.387 0.000 1.096 131 F CA 3.438 60.874 58.000 -0.940 0.000 1.255 131 F CB 0.710 39.226 39.000 -0.807 0.000 0.997 131 F HN 0.467 8.158 8.300 -1.014 0.000 0.479 132 G N -2.164 106.536 108.800 -0.168 0.000 2.432 132 G HA2 -0.351 nan 3.960 nan 0.000 0.219 132 G HA3 -0.351 nan 3.960 nan 0.000 0.219 132 G C 0.681 175.461 174.900 -0.199 0.000 1.135 132 G CA 1.946 46.969 45.100 -0.129 0.000 0.767 132 G HN -0.138 8.180 8.290 -0.122 -0.101 0.550 133 K N 0.965 121.251 120.400 -0.189 0.000 2.076 133 K HA -0.094 nan 4.320 nan 0.000 0.204 133 K C 2.053 178.485 176.600 -0.279 0.000 1.051 133 K CA 1.002 57.194 56.287 -0.159 0.000 0.949 133 K CB -0.158 32.320 32.500 -0.036 0.000 0.726 133 K HN -0.643 7.657 8.250 -0.192 -0.166 0.443 134 A N -0.137 122.525 122.820 -0.263 0.000 1.948 134 A HA -0.157 nan 4.320 nan 0.000 0.220 134 A C 2.247 179.593 177.584 -0.397 0.000 1.177 134 A CA 2.966 54.834 52.037 -0.281 0.000 0.636 134 A CB -0.500 18.469 19.000 -0.052 0.000 0.815 134 A HN -0.324 7.618 8.150 -0.230 0.069 0.449 135 V N -7.405 112.228 119.914 -0.469 0.000 3.623 135 V HA -0.157 nan 4.120 nan 0.000 0.274 135 V C 0.587 176.535 176.094 -0.243 0.000 1.244 135 V CA 1.507 63.590 62.300 -0.363 0.000 1.182 135 V CB -2.242 29.356 31.823 -0.375 0.000 0.925 135 V HN -0.381 7.464 8.190 -0.556 0.012 0.462 136 Q N -1.701 117.935 119.800 -0.275 0.000 2.171 136 Q HA 0.119 nan 4.340 nan 0.000 0.218 136 Q C -0.444 175.402 176.000 -0.256 0.000 0.822 136 Q CA -0.436 55.237 55.803 -0.216 0.000 0.987 136 Q CB 0.977 29.601 28.738 -0.191 0.000 1.144 136 Q HN 0.047 7.903 8.270 -0.349 0.204 0.494 137 Q N -0.710 118.890 119.800 -0.332 0.000 2.365 137 Q HA 0.482 nan 4.340 nan 0.000 0.269 137 Q C -1.500 174.414 176.000 -0.144 0.000 1.061 137 Q CA -3.478 52.129 55.803 -0.326 0.000 0.816 137 Q CB 0.799 29.082 28.738 -0.757 0.000 1.325 137 Q HN -0.450 7.553 8.270 -0.331 0.068 0.446 138 P HA -0.124 nan 4.420 nan 0.000 0.222 138 P C -1.198 176.126 177.300 0.039 0.000 1.147 138 P CA 2.094 65.194 63.100 0.000 0.000 0.790 138 P CB 0.290 32.002 31.700 0.020 0.000 0.780 139 D N -5.621 114.830 120.400 0.085 0.000 2.696 139 D HA 0.085 nan 4.640 nan 0.000 0.269 139 D C 0.511 176.979 176.300 0.279 0.000 1.319 139 D CA -1.782 52.325 54.000 0.177 0.000 0.826 139 D CB -1.330 39.593 40.800 0.205 0.000 1.086 139 D HN -0.228 8.147 8.370 0.073 0.039 0.481 140 G N -1.690 107.189 108.800 0.132 0.000 2.421 140 G HA2 -0.081 nan 3.960 nan 0.000 0.217 140 G HA3 -0.081 nan 3.960 nan 0.000 0.217 140 G C -1.188 173.839 174.900 0.213 0.000 1.143 140 G CA 1.139 46.309 45.100 0.116 0.000 0.784 140 G HN -0.161 8.002 8.290 0.028 0.143 0.541 141 L N -2.205 119.143 121.223 0.209 0.000 2.354 141 L HA 0.763 nan 4.340 nan 0.000 0.264 141 L C -2.669 174.281 176.870 0.133 0.000 1.008 141 L CA -1.558 53.430 54.840 0.246 0.000 0.819 141 L CB 3.867 45.972 42.059 0.077 0.000 1.339 141 L HN -0.170 8.138 8.230 0.129 0.000 0.420 142 A N 0.670 123.528 122.820 0.062 0.000 2.357 142 A HA 0.688 nan 4.320 nan 0.000 0.295 142 A C -2.185 175.258 177.584 -0.235 0.000 1.121 142 A CA -1.026 50.815 52.037 -0.327 0.000 0.742 142 A CB 2.111 20.637 19.000 -0.790 0.000 1.181 142 A HN 0.504 8.714 8.150 0.278 0.106 0.454 143 V N 4.176 123.786 119.914 -0.507 0.000 2.417 143 V HA 0.533 nan 4.120 nan 0.000 0.291 143 V C -1.350 174.514 176.094 -0.385 0.000 1.024 143 V CA -1.268 60.736 62.300 -0.493 0.000 0.861 143 V CB 1.887 33.059 31.823 -1.085 0.000 0.985 143 V HN 0.111 7.875 8.190 -0.711 0.000 0.436 144 L N 7.286 128.440 121.223 -0.115 0.000 2.260 144 L HA 0.562 nan 4.340 nan 0.000 0.289 144 L C -0.853 176.025 176.870 0.014 0.000 1.057 144 L CA -0.869 53.931 54.840 -0.068 0.000 0.811 144 L CB 1.508 43.568 42.059 0.003 0.000 1.184 144 L HN 0.471 8.731 8.230 0.050 0.000 0.429 145 G N 5.067 113.895 108.800 0.048 0.000 2.343 145 G HA2 0.740 nan 3.960 nan 0.000 0.319 145 G HA3 0.740 nan 3.960 nan 0.000 0.319 145 G C -2.582 172.246 174.900 -0.121 0.000 1.126 145 G CA -1.342 43.813 45.100 0.092 0.000 0.889 145 G HN 0.946 9.144 8.290 0.025 0.107 0.457 146 I N 3.105 123.606 120.570 -0.114 0.000 2.533 146 I HA 0.373 nan 4.170 nan 0.000 0.290 146 I C -1.328 174.697 176.117 -0.155 0.000 1.056 146 I CA -1.198 60.001 61.300 -0.168 0.000 1.057 146 I CB 4.375 42.346 38.000 -0.047 0.000 1.240 146 I HN 0.702 8.927 8.210 0.026 0.000 0.423 147 F N 4.607 124.534 119.950 -0.039 0.000 2.375 147 F HA 0.485 nan 4.527 nan 0.000 0.333 147 F C -0.884 174.877 175.800 -0.064 0.000 1.104 147 F CA -0.809 57.093 58.000 -0.163 0.000 1.149 147 F CB 0.850 39.390 39.000 -0.767 0.000 1.190 147 F HN 0.335 8.533 8.300 -0.169 0.000 0.533 148 L N 1.995 123.390 121.223 0.287 0.000 2.333 148 L HA 0.622 nan 4.340 nan 0.000 0.280 148 L C -1.869 175.178 176.870 0.295 0.000 1.004 148 L CA -0.785 54.213 54.840 0.263 0.000 0.820 148 L CB 2.118 44.363 42.059 0.310 0.000 1.247 148 L HN 0.384 8.842 8.230 0.379 0.000 0.416 149 K N 2.543 123.094 120.400 0.252 0.000 2.208 149 K HA 0.414 nan 4.320 nan 0.000 0.247 149 K C -1.526 175.157 176.600 0.138 0.000 0.953 149 K CA -2.117 54.325 56.287 0.258 0.000 0.837 149 K CB 2.364 35.040 32.500 0.294 0.000 1.131 149 K HN 0.633 9.001 8.250 0.197 0.000 0.431 150 V N 1.291 121.262 119.914 0.095 0.000 2.455 150 V HA 0.324 nan 4.120 nan 0.000 0.273 150 V C 0.062 176.179 176.094 0.040 0.000 1.045 150 V CA 1.413 63.740 62.300 0.045 0.000 0.976 150 V CB -1.423 30.415 31.823 0.024 0.000 0.993 150 V HN 0.510 8.760 8.190 0.100 0.000 0.475 151 G N 7.794 116.611 108.800 0.028 0.000 3.078 151 G HA2 0.354 nan 3.960 nan 0.000 0.131 151 G HA3 0.354 nan 3.960 nan 0.000 0.131 151 G C -2.274 172.635 174.900 0.016 0.000 1.219 151 G CA 0.651 45.767 45.100 0.026 0.000 1.319 151 G HN 0.668 8.854 8.290 0.019 0.116 0.653 152 S N 0.967 116.680 115.700 0.021 0.000 2.603 152 S HA 0.062 nan 4.470 nan 0.000 0.268 152 S C 0.175 174.784 174.600 0.016 0.000 1.317 152 S CA -0.903 57.306 58.200 0.016 0.000 1.012 152 S CB 1.376 64.587 63.200 0.019 0.000 0.926 152 S HN -0.199 8.127 8.310 0.028 0.000 0.539 153 A N 0.664 123.491 122.820 0.011 0.000 2.407 153 A HA -0.033 nan 4.320 nan 0.000 0.248 153 A C -0.644 176.959 177.584 0.031 0.000 1.082 153 A CA 0.292 52.336 52.037 0.011 0.000 0.785 153 A CB 0.299 19.302 19.000 0.006 0.000 1.020 153 A HN 0.057 8.212 8.150 0.009 0.000 0.489 154 K N 5.108 125.535 120.400 0.044 0.000 2.292 154 K HA 0.455 nan 4.320 nan 0.000 0.270 154 K C -0.739 175.914 176.600 0.089 0.000 1.062 154 K CA -3.485 52.846 56.287 0.074 0.000 0.916 154 K CB 0.070 32.631 32.500 0.102 0.000 1.166 154 K HN 0.141 8.766 8.250 0.032 -0.356 0.458 155 P HA -0.232 nan 4.420 nan 0.000 0.216 155 P C 1.081 178.459 177.300 0.129 0.000 1.157 155 P CA 2.671 65.821 63.100 0.084 0.000 0.880 155 P CB 0.192 31.928 31.700 0.060 0.000 0.791 156 G N -4.349 104.537 108.800 0.143 0.000 2.625 156 G HA2 -0.143 nan 3.960 nan 0.000 0.214 156 G HA3 -0.143 nan 3.960 nan 0.000 0.214 156 G C 0.382 175.523 174.900 0.401 0.000 1.132 156 G CA 0.904 46.130 45.100 0.210 0.000 0.782 156 G HN 0.362 8.721 8.290 0.115 0.000 0.538 157 L N -0.938 120.472 121.223 0.313 0.000 2.477 157 L HA 0.242 nan 4.340 nan 0.000 0.220 157 L C 0.868 177.888 176.870 0.249 0.000 1.106 157 L CA 0.695 55.737 54.840 0.336 0.000 0.851 157 L CB 0.456 42.659 42.059 0.240 0.000 0.994 157 L HN -0.380 7.790 8.230 0.221 0.193 0.462 158 Q N 0.114 120.031 119.800 0.195 0.000 2.135 158 Q HA -0.408 nan 4.340 nan 0.000 0.204 158 Q C 1.665 177.762 176.000 0.161 0.000 0.981 158 Q CA 3.163 59.046 55.803 0.132 0.000 0.856 158 Q CB -0.684 28.111 28.738 0.095 0.000 0.902 158 Q HN -0.384 7.893 8.270 0.190 0.107 0.425 159 K N -0.908 119.650 120.400 0.264 0.000 2.103 159 K HA -0.312 nan 4.320 nan 0.000 0.207 159 K C 2.247 179.047 176.600 0.333 0.000 1.048 159 K CA 3.298 59.772 56.287 0.312 0.000 0.930 159 K CB -0.186 32.570 32.500 0.426 0.000 0.716 159 K HN -0.026 8.414 8.250 0.318 0.000 0.444 160 V N -0.330 119.725 119.914 0.236 0.000 2.323 160 V HA -0.273 nan 4.120 nan 0.000 0.244 160 V C 1.998 177.988 176.094 -0.172 0.000 1.041 160 V CA 3.552 65.798 62.300 -0.091 0.000 1.025 160 V CB -0.248 31.552 31.823 -0.039 0.000 0.656 160 V HN -0.646 7.705 8.190 0.296 0.017 0.451 161 V N -0.897 118.991 119.914 -0.044 0.000 2.392 161 V HA -0.485 nan 4.120 nan 0.000 0.249 161 V C 2.653 178.687 176.094 -0.100 0.000 1.059 161 V CA 3.829 66.080 62.300 -0.082 0.000 1.051 161 V CB -1.127 30.676 31.823 -0.034 0.000 0.658 161 V HN -0.151 8.006 8.190 0.052 0.065 0.455 162 D N -0.381 119.997 120.400 -0.037 0.000 2.117 162 D HA -0.166 nan 4.640 nan 0.000 0.198 162 D C 2.572 178.837 176.300 -0.059 0.000 0.982 162 D CA 3.267 57.251 54.000 -0.027 0.000 0.828 162 D CB -0.202 40.614 40.800 0.027 0.000 0.967 162 D HN 0.210 8.570 8.370 0.014 0.018 0.464 163 V N -0.476 119.393 119.914 -0.076 0.000 3.380 163 V HA -0.134 nan 4.120 nan 0.000 0.268 163 V C 1.194 177.155 176.094 -0.222 0.000 1.168 163 V CA 1.164 63.395 62.300 -0.114 0.000 1.156 163 V CB -0.606 31.168 31.823 -0.081 0.000 0.785 163 V HN -0.683 7.475 8.190 -0.053 0.000 0.487 164 L N -0.764 120.283 121.223 -0.294 0.000 2.187 164 L HA -0.414 nan 4.340 nan 0.000 0.213 164 L C 2.185 178.923 176.870 -0.221 0.000 1.100 164 L CA 2.736 57.363 54.840 -0.356 0.000 0.765 164 L CB -1.020 40.782 42.059 -0.429 0.000 0.904 164 L HN -0.690 7.321 8.230 -0.273 0.055 0.437 165 D N -0.903 119.406 120.400 -0.153 0.000 2.178 165 D HA -0.198 nan 4.640 nan 0.000 0.201 165 D C 2.101 178.346 176.300 -0.092 0.000 0.980 165 D CA 3.076 57.013 54.000 -0.104 0.000 0.842 165 D CB -0.320 40.435 40.800 -0.074 0.000 0.948 165 D HN -0.322 7.928 8.370 -0.146 0.032 0.472 166 S N -2.522 113.118 115.700 -0.099 0.000 2.593 166 S HA -0.068 nan 4.470 nan 0.000 0.217 166 S C 0.530 175.076 174.600 -0.091 0.000 0.966 166 S CA 1.353 59.505 58.200 -0.080 0.000 0.914 166 S CB 0.584 63.745 63.200 -0.066 0.000 0.776 166 S HN -0.265 7.949 8.310 -0.116 0.027 0.523 167 I N -5.989 114.507 120.570 -0.123 0.000 3.241 167 I HA 0.420 nan 4.170 nan 0.000 0.333 167 I C -0.280 175.774 176.117 -0.106 0.000 1.534 167 I CA -1.515 59.715 61.300 -0.116 0.000 0.979 167 I CB 0.464 38.372 38.000 -0.153 0.000 1.497 167 I HN -0.707 7.240 8.210 -0.149 0.174 0.530 168 K N 0.947 121.294 120.400 -0.089 0.000 2.103 168 K HA -0.254 nan 4.320 nan 0.000 0.207 168 K C -0.680 175.893 176.600 -0.046 0.000 1.048 168 K CA 2.624 58.869 56.287 -0.071 0.000 0.930 168 K CB 0.508 32.974 32.500 -0.056 0.000 0.716 168 K HN 0.127 8.265 8.250 -0.084 0.061 0.444 169 T N -8.655 105.876 114.554 -0.039 0.000 2.950 169 T HA 0.341 nan 4.350 nan 0.000 0.288 169 T C -1.144 173.540 174.700 -0.026 0.000 1.035 169 T CA -3.023 59.062 62.100 -0.025 0.000 1.028 169 T CB 2.328 71.184 68.868 -0.020 0.000 1.109 169 T HN -0.763 7.429 8.240 -0.045 0.020 0.514 170 K N 1.973 122.361 120.400 -0.020 0.000 2.472 170 K HA -0.488 nan 4.320 nan 0.000 0.280 170 K C 1.153 177.728 176.600 -0.041 0.000 1.028 170 K CA 1.111 57.377 56.287 -0.036 0.000 1.045 170 K CB -0.054 32.417 32.500 -0.048 0.000 0.902 170 K HN -0.085 8.159 8.250 -0.009 0.000 0.478 171 G N 7.067 115.840 108.800 -0.045 0.000 2.254 171 G HA2 -0.449 nan 3.960 nan 0.000 0.225 171 G HA3 -0.449 nan 3.960 nan 0.000 0.225 171 G C -0.582 174.296 174.900 -0.038 0.000 1.003 171 G CA -0.025 45.050 45.100 -0.041 0.000 0.622 171 G HN 0.648 8.911 8.290 -0.045 0.000 0.507 172 K N 2.364 122.740 120.400 -0.040 0.000 2.295 172 K HA 0.086 nan 4.320 nan 0.000 0.270 172 K C -1.508 175.061 176.600 -0.051 0.000 1.011 172 K CA 0.549 56.809 56.287 -0.044 0.000 0.953 172 K CB 0.908 33.379 32.500 -0.049 0.000 0.956 172 K HN -0.230 7.923 8.250 -0.039 0.074 0.477 173 S N -0.944 114.725 115.700 -0.052 0.000 2.607 173 S HA 0.769 nan 4.470 nan 0.000 0.273 173 S C -1.794 172.773 174.600 -0.055 0.000 1.148 173 S CA -1.328 56.837 58.200 -0.059 0.000 0.833 173 S CB 3.241 66.411 63.200 -0.049 0.000 1.130 173 S HN -0.102 8.180 8.310 -0.046 0.000 0.470 174 A N -0.705 122.081 122.820 -0.057 0.000 2.594 174 A HA 0.208 nan 4.320 nan 0.000 0.295 174 A C -2.600 174.986 177.584 0.004 0.000 1.071 174 A CA -0.411 51.609 52.037 -0.030 0.000 0.685 174 A CB 2.829 21.806 19.000 -0.039 0.000 1.285 174 A HN 0.483 8.590 8.150 -0.071 0.000 0.405 175 D N 0.450 120.866 120.400 0.027 0.000 2.389 175 D HA 0.165 nan 4.640 nan 0.000 0.247 175 D C -1.131 175.252 176.300 0.137 0.000 1.128 175 D CA 0.969 54.997 54.000 0.047 0.000 0.884 175 D CB 0.396 41.208 40.800 0.020 0.000 1.194 175 D HN 0.064 8.444 8.370 0.016 0.000 0.441 176 F N 3.757 123.654 119.950 -0.089 0.000 2.872 176 F HA 0.205 nan 4.527 nan 0.000 0.363 176 F C -1.748 174.009 175.800 -0.072 0.000 1.357 176 F CA -0.898 57.047 58.000 -0.092 0.000 1.174 176 F CB 2.566 41.468 39.000 -0.162 0.000 1.860 176 F HN 0.059 8.320 8.300 0.103 0.101 0.615 177 T N 0.020 114.486 114.554 -0.148 0.000 2.881 177 T HA 0.267 nan 4.350 nan 0.000 0.278 177 T C -0.072 174.527 174.700 -0.169 0.000 0.982 177 T CA -0.933 61.092 62.100 -0.126 0.000 0.989 177 T CB 1.666 70.498 68.868 -0.060 0.000 1.058 177 T HN -0.272 7.899 8.240 -0.115 0.000 0.529 178 N N -2.099 116.555 118.700 -0.077 0.000 2.735 178 N HA -0.514 nan 4.740 nan 0.000 0.248 178 N C -1.317 174.166 175.510 -0.044 0.000 1.083 178 N CA 1.557 54.580 53.050 -0.046 0.000 0.703 178 N CB -1.166 37.290 38.487 -0.051 0.000 1.005 178 N HN 0.409 8.763 8.380 -0.044 0.000 0.550 179 F N 1.449 121.294 119.950 -0.175 0.000 2.404 179 F HA -0.003 nan 4.527 nan 0.000 0.345 179 F C -1.815 174.073 175.800 0.147 0.000 1.110 179 F CA -0.228 57.715 58.000 -0.095 0.000 1.130 179 F CB 1.281 40.199 39.000 -0.136 0.000 1.129 179 F HN -0.137 8.179 8.300 0.055 0.017 0.500 180 D N 7.752 127.709 120.400 -0.737 0.000 2.412 180 D HA 0.334 nan 4.640 nan 0.000 0.224 180 D C -0.215 175.737 176.300 -0.580 0.000 1.093 180 D CA -4.339 49.405 54.000 -0.427 0.000 0.850 180 D CB 1.214 41.858 40.800 -0.261 0.000 1.046 180 D HN 0.175 7.953 8.370 -0.986 0.000 0.507 181 P HA -0.072 nan 4.420 nan 0.000 0.226 181 P C 1.249 178.573 177.300 0.040 0.000 1.153 181 P CA 1.049 64.157 63.100 0.012 0.000 0.777 181 P CB 0.323 31.969 31.700 -0.090 0.000 0.794 182 R N -0.885 119.649 120.500 0.056 0.000 2.237 182 R HA -0.163 nan 4.340 nan 0.000 0.219 182 R C 2.602 178.913 176.300 0.018 0.000 1.080 182 R CA 2.595 58.741 56.100 0.077 0.000 0.995 182 R CB -0.645 29.686 30.300 0.053 0.000 0.875 182 R HN -0.084 8.423 8.270 0.016 -0.228 0.462 183 G N -1.681 107.103 108.800 -0.027 0.000 2.744 183 G HA2 -0.057 nan 3.960 nan 0.000 0.211 183 G HA3 -0.057 nan 3.960 nan 0.000 0.211 183 G C -0.147 174.797 174.900 0.073 0.000 1.143 183 G CA 0.750 45.855 45.100 0.009 0.000 0.788 183 G HN -0.403 7.775 8.290 -0.103 0.049 0.534 184 L N -1.789 119.480 121.223 0.076 0.000 2.640 184 L HA 0.125 nan 4.340 nan 0.000 0.230 184 L C -0.349 176.552 176.870 0.052 0.000 1.123 184 L CA -0.647 54.248 54.840 0.091 0.000 0.900 184 L CB 0.104 42.188 42.059 0.040 0.000 1.146 184 L HN -0.314 7.769 8.230 0.052 0.178 0.484 185 L N -0.299 120.946 121.223 0.037 0.000 2.350 185 L HA 0.395 nan 4.340 nan 0.000 0.275 185 L C -1.136 175.737 176.870 0.005 0.000 1.099 185 L CA -2.320 52.527 54.840 0.011 0.000 0.808 185 L CB -0.315 41.738 42.059 -0.010 0.000 1.149 185 L HN -0.659 7.539 8.230 0.041 0.056 0.442 186 P HA 0.106 nan 4.420 nan 0.000 0.279 186 P C -1.083 176.201 177.300 -0.027 0.000 1.282 186 P CA -0.787 62.306 63.100 -0.011 0.000 0.788 186 P CB 0.656 32.342 31.700 -0.023 0.000 1.139 187 E N -2.587 117.595 120.200 -0.030 0.000 2.107 187 E HA -0.141 nan 4.350 nan 0.000 0.191 187 E C 0.005 176.574 176.600 -0.053 0.000 0.982 187 E CA 1.401 57.779 56.400 -0.036 0.000 0.809 187 E CB 0.452 30.134 29.700 -0.030 0.000 0.756 187 E HN -0.014 8.622 8.360 -0.024 -0.291 0.459 188 S N -1.361 114.297 115.700 -0.070 0.000 2.525 188 S HA 0.089 nan 4.470 nan 0.000 0.290 188 S C -0.079 174.464 174.600 -0.095 0.000 1.152 188 S CA -1.228 56.916 58.200 -0.092 0.000 1.072 188 S CB 0.990 64.111 63.200 -0.132 0.000 1.027 188 S HN -0.445 8.068 8.310 -0.070 -0.244 0.500 189 L N 4.487 125.665 121.223 -0.076 0.000 2.741 189 L HA 0.206 nan 4.340 nan 0.000 0.237 189 L C -0.200 176.688 176.870 0.030 0.000 1.178 189 L CA -1.263 53.552 54.840 -0.042 0.000 0.973 189 L CB -0.210 41.824 42.059 -0.041 0.000 1.255 189 L HN 0.375 8.564 8.230 -0.069 0.000 0.498 190 D N -0.499 119.841 120.400 -0.099 0.000 2.423 190 D HA 0.026 nan 4.640 nan 0.000 0.238 190 D C -1.049 175.170 176.300 -0.136 0.000 1.142 190 D CA 1.802 55.690 54.000 -0.187 0.000 0.884 190 D CB 0.825 41.290 40.800 -0.558 0.000 1.199 190 D HN -0.664 7.534 8.370 -0.163 0.074 0.438 191 Y N -3.675 116.556 120.300 -0.114 0.000 2.670 191 Y HA 0.745 nan 4.550 nan 0.000 0.334 191 Y C -2.421 173.502 175.900 0.038 0.000 1.185 191 Y CA -1.924 56.115 58.100 -0.101 0.000 1.053 191 Y CB 2.764 41.201 38.460 -0.038 0.000 1.298 191 Y HN 0.390 8.437 8.280 -0.390 0.000 0.459 192 W N -2.070 119.486 121.300 0.427 0.000 2.639 192 W HA 0.648 nan 4.660 nan 0.000 0.347 192 W C -1.353 175.402 176.519 0.393 0.000 1.067 192 W CA -1.468 56.056 57.345 0.300 0.000 1.218 192 W CB 3.629 33.244 29.460 0.259 0.000 1.393 192 W HN 0.649 9.151 8.180 0.537 0.000 0.557 193 T N 2.321 117.212 114.554 0.561 0.000 2.982 193 T HA 0.765 nan 4.350 nan 0.000 0.321 193 T C -2.715 172.228 174.700 0.406 0.000 1.229 193 T CA -0.807 61.547 62.100 0.424 0.000 1.044 193 T CB 2.146 71.231 68.868 0.361 0.000 1.184 193 T HN 0.727 9.263 8.240 0.492 0.000 0.477 194 Y N 1.074 121.500 120.300 0.210 0.000 2.677 194 Y HA 0.683 nan 4.550 nan 0.000 0.334 194 Y C -3.881 172.137 175.900 0.198 0.000 1.196 194 Y CA -2.420 55.781 58.100 0.169 0.000 1.059 194 Y CB 0.457 39.003 38.460 0.144 0.000 1.315 194 Y HN 0.115 8.426 8.280 0.052 0.000 0.455 195 P HA 0.506 nan 4.420 nan 0.000 0.292 195 P C -1.390 175.992 177.300 0.136 0.000 1.287 195 P CA -0.943 62.186 63.100 0.049 0.000 0.800 195 P CB 0.392 32.160 31.700 0.113 0.000 0.945 196 G N 1.734 110.607 108.800 0.122 0.000 2.976 196 G HA2 0.757 nan 3.960 nan 0.000 0.276 196 G HA3 0.757 nan 3.960 nan 0.000 0.276 196 G C -2.648 172.435 174.900 0.306 0.000 1.207 196 G CA -0.523 44.777 45.100 0.333 0.000 0.803 196 G HN 0.885 9.214 8.290 0.065 0.000 0.572 197 S N -1.793 114.155 115.700 0.414 0.000 2.806 197 S HA 0.884 nan 4.470 nan 0.000 0.306 197 S C -0.485 174.355 174.600 0.400 0.000 1.167 197 S CA -1.738 56.639 58.200 0.294 0.000 0.847 197 S CB 3.130 66.443 63.200 0.187 0.000 1.216 197 S HN 0.369 8.973 8.310 0.489 0.000 0.532 198 L N -0.866 120.489 121.223 0.221 0.000 2.436 198 L HA -0.012 nan 4.340 nan 0.000 0.265 198 L C -0.226 176.780 176.870 0.228 0.000 1.168 198 L CA 0.692 55.671 54.840 0.231 0.000 0.815 198 L CB 0.784 42.883 42.059 0.067 0.000 1.109 198 L HN 0.017 8.322 8.230 0.127 0.000 0.462 199 T N -6.937 107.801 114.554 0.307 0.000 3.144 199 T HA 0.130 nan 4.350 nan 0.000 0.249 199 T C -0.641 174.148 174.700 0.148 0.000 1.089 199 T CA 0.140 62.389 62.100 0.247 0.000 0.989 199 T CB 0.020 69.055 68.868 0.279 0.000 0.992 199 T HN 0.007 8.498 8.240 0.419 0.000 0.540 200 T N -4.413 110.058 114.554 -0.138 0.000 2.896 200 T HA 0.472 nan 4.350 nan 0.000 0.297 200 T C -3.184 170.843 174.700 -1.122 0.000 1.108 200 T CA -3.262 58.364 62.100 -0.789 0.000 1.004 200 T CB 1.023 69.517 68.868 -0.624 0.000 1.159 200 T HN -0.637 7.495 8.240 -0.077 0.062 0.499 201 P HA 0.168 nan 4.420 nan 0.000 0.268 201 P C -1.260 175.345 177.300 -1.160 0.000 1.208 201 P CA -1.640 60.318 63.100 -1.904 0.000 0.777 201 P CB -0.307 29.629 31.700 -2.940 0.000 0.875 202 P HA -0.038 nan 4.420 nan 0.000 0.244 202 P C -0.510 176.524 177.300 -0.442 0.000 1.211 202 P CA 0.089 62.771 63.100 -0.695 0.000 0.760 202 P CB 0.042 31.615 31.700 -0.212 0.000 0.961 203 L N -5.067 115.895 121.223 -0.436 0.000 3.737 203 L HA -0.449 nan 4.340 nan 0.000 0.418 203 L C -0.408 176.426 176.870 -0.060 0.000 1.216 203 L CA 0.435 55.155 54.840 -0.200 0.000 0.915 203 L CB -2.212 39.750 42.059 -0.162 0.000 1.834 203 L HN -0.311 7.420 8.230 -0.539 0.175 0.943 204 L N -3.855 117.333 121.223 -0.059 0.000 2.490 204 L HA -0.109 nan 4.340 nan 0.000 0.274 204 L C 0.713 177.594 176.870 0.019 0.000 1.201 204 L CA 0.145 54.973 54.840 -0.020 0.000 0.869 204 L CB 0.404 42.437 42.059 -0.044 0.000 1.123 204 L HN -0.528 7.621 8.230 -0.099 0.021 0.484 205 E N 3.669 123.884 120.200 0.025 0.000 2.122 205 E HA 0.015 nan 4.350 nan 0.000 0.288 205 E C -0.996 175.618 176.600 0.024 0.000 1.260 205 E CA 0.539 56.970 56.400 0.051 0.000 1.344 205 E CB -1.394 28.342 29.700 0.061 0.000 1.337 205 E HN 0.287 8.655 8.360 0.014 0.000 0.484 206 C N -1.320 117.983 119.300 0.005 0.000 3.385 206 C HA 0.344 nan 4.460 nan 0.000 0.288 206 C C -0.894 174.083 174.990 -0.022 0.000 1.429 206 C CA -0.860 58.144 59.018 -0.022 0.000 1.778 206 C CB 0.538 28.235 27.740 -0.072 0.000 2.503 206 C HN -0.147 8.042 8.230 0.015 0.051 0.646 207 V N 1.721 121.614 119.914 -0.036 0.000 2.427 207 V HA 0.351 nan 4.120 nan 0.000 0.286 207 V C -1.300 174.674 176.094 -0.200 0.000 1.034 207 V CA -0.525 61.672 62.300 -0.172 0.000 0.893 207 V CB 1.298 32.900 31.823 -0.368 0.000 0.982 207 V HN -0.546 7.655 8.190 0.018 0.000 0.452 208 T N 8.234 122.623 114.554 -0.276 0.000 2.753 208 T HA 0.476 nan 4.350 nan 0.000 0.297 208 T C -1.243 173.224 174.700 -0.388 0.000 0.981 208 T CA -0.191 61.758 62.100 -0.252 0.000 0.956 208 T CB 0.062 68.790 68.868 -0.234 0.000 0.936 208 T HN 0.337 8.410 8.240 -0.279 0.000 0.463 209 W N 7.379 128.434 121.300 -0.410 0.000 2.316 209 W HA 0.358 nan 4.660 nan 0.000 0.311 209 W C -0.709 175.661 176.519 -0.249 0.000 1.217 209 W CA -0.883 56.233 57.345 -0.382 0.000 1.199 209 W CB 1.234 30.340 29.460 -0.590 0.000 1.202 209 W HN 0.601 8.626 8.180 -0.258 0.000 0.528 210 I N 4.923 125.503 120.570 0.016 0.000 2.437 210 I HA 0.373 nan 4.170 nan 0.000 0.279 210 I C -1.620 174.534 176.117 0.062 0.000 1.028 210 I CA -0.637 60.645 61.300 -0.029 0.000 1.142 210 I CB 0.610 38.415 38.000 -0.325 0.000 1.266 210 I HN 0.524 8.706 8.210 -0.046 0.000 0.461 211 V N 7.854 127.884 119.914 0.194 0.000 2.350 211 V HA 0.548 nan 4.120 nan 0.000 0.276 211 V C -0.530 175.683 176.094 0.199 0.000 1.028 211 V CA -1.509 60.864 62.300 0.122 0.000 0.860 211 V CB 0.336 32.226 31.823 0.112 0.000 0.990 211 V HN 0.450 8.835 8.190 0.325 0.000 0.453 212 L N 6.810 128.048 121.223 0.026 0.000 2.426 212 L HA -0.040 nan 4.340 nan 0.000 0.271 212 L C 0.086 176.925 176.870 -0.051 0.000 1.169 212 L CA 0.535 55.359 54.840 -0.027 0.000 0.836 212 L CB -0.265 41.755 42.059 -0.065 0.000 1.112 212 L HN 0.142 8.332 8.230 -0.065 0.000 0.465 213 K N 1.136 121.318 120.400 -0.363 0.000 2.167 213 K HA -0.148 nan 4.320 nan 0.000 0.203 213 K C 0.276 176.801 176.600 -0.124 0.000 1.052 213 K CA 1.357 57.345 56.287 -0.498 0.000 0.956 213 K CB 0.314 32.106 32.500 -1.180 0.000 0.735 213 K HN 0.237 8.227 8.250 -0.433 0.000 0.451 214 E N 1.084 121.193 120.200 -0.151 0.000 2.194 214 E HA 0.278 nan 4.350 nan 0.000 0.284 214 E C -1.608 174.996 176.600 0.006 0.000 1.035 214 E CA -3.227 53.136 56.400 -0.062 0.000 0.836 214 E CB 0.735 30.378 29.700 -0.095 0.000 1.070 214 E HN -0.089 8.144 8.360 -0.213 0.000 0.401 215 P HA 0.469 nan 4.420 nan 0.000 0.281 215 P C -1.117 176.218 177.300 0.058 0.000 1.281 215 P CA -1.019 62.109 63.100 0.046 0.000 0.811 215 P CB 1.344 33.039 31.700 -0.007 0.000 1.154 216 I N -5.619 114.999 120.570 0.081 0.000 2.648 216 I HA 0.526 nan 4.170 nan 0.000 0.304 216 I C -1.400 174.783 176.117 0.109 0.000 1.009 216 I CA -2.015 59.338 61.300 0.087 0.000 1.114 216 I CB 2.385 40.443 38.000 0.098 0.000 1.293 216 I HN 0.658 8.926 8.210 0.096 0.000 0.449 217 S N 2.533 118.287 115.700 0.091 0.000 2.608 217 S HA 0.755 nan 4.470 nan 0.000 0.291 217 S C -0.184 174.458 174.600 0.069 0.000 1.146 217 S CA -1.384 56.867 58.200 0.086 0.000 1.043 217 S CB 1.637 64.878 63.200 0.069 0.000 1.037 217 S HN -0.101 8.255 8.310 0.076 0.000 0.520 218 V N -5.613 114.329 119.914 0.046 0.000 2.925 218 V HA 0.652 nan 4.120 nan 0.000 0.311 218 V C -0.930 175.146 176.094 -0.030 0.000 1.104 218 V CA -2.500 59.800 62.300 -0.000 0.000 0.954 218 V CB 3.515 35.311 31.823 -0.045 0.000 1.022 218 V HN 0.631 8.852 8.190 0.052 0.000 0.427 219 S N 2.108 117.778 115.700 -0.049 0.000 2.600 219 S HA 0.299 nan 4.470 nan 0.000 0.265 219 S C 1.439 175.988 174.600 -0.086 0.000 1.325 219 S CA -0.055 58.115 58.200 -0.050 0.000 1.002 219 S CB 1.229 64.403 63.200 -0.043 0.000 0.921 219 S HN 0.231 8.834 8.310 -0.050 -0.322 0.554 220 S N 1.171 116.833 115.700 -0.063 0.000 2.399 220 S HA -0.322 nan 4.470 nan 0.000 0.231 220 S C 1.691 176.230 174.600 -0.101 0.000 1.022 220 S CA 3.224 61.381 58.200 -0.072 0.000 0.983 220 S CB -0.371 62.806 63.200 -0.037 0.000 0.803 220 S HN 0.785 9.070 8.310 -0.041 0.000 0.480 221 E N 0.848 120.994 120.200 -0.090 0.000 2.152 221 E HA -0.270 nan 4.350 nan 0.000 0.192 221 E C 1.823 178.333 176.600 -0.150 0.000 0.983 221 E CA 2.142 58.485 56.400 -0.096 0.000 0.818 221 E CB -1.428 28.234 29.700 -0.064 0.000 0.758 221 E HN 0.138 8.434 8.360 -0.071 0.022 0.467 222 Q N 0.214 119.902 119.800 -0.186 0.000 2.016 222 Q HA -0.203 nan 4.340 nan 0.000 0.200 222 Q C 2.632 178.300 176.000 -0.553 0.000 0.978 222 Q CA 2.668 58.304 55.803 -0.278 0.000 0.833 222 Q CB 0.156 28.754 28.738 -0.234 0.000 0.895 222 Q HN -0.692 7.385 8.270 -0.152 0.102 0.427 223 V N 0.294 119.846 119.914 -0.603 0.000 2.759 223 V HA -0.226 nan 4.120 nan 0.000 0.256 223 V C 1.608 177.413 176.094 -0.482 0.000 1.080 223 V CA 2.765 64.544 62.300 -0.868 0.000 1.101 223 V CB -0.531 30.996 31.823 -0.494 0.000 0.698 223 V HN -0.483 7.466 8.190 -0.403 0.000 0.477 224 L N -0.956 120.105 121.223 -0.271 0.000 2.083 224 L HA -0.242 nan 4.340 nan 0.000 0.209 224 L C 1.778 178.582 176.870 -0.110 0.000 1.083 224 L CA 3.281 58.043 54.840 -0.130 0.000 0.752 224 L CB -0.457 41.547 42.059 -0.092 0.000 0.899 224 L HN -0.166 7.781 8.230 -0.260 0.126 0.433 225 K N -1.475 118.835 120.400 -0.151 0.000 2.147 225 K HA -0.285 nan 4.320 nan 0.000 0.205 225 K C 2.933 179.507 176.600 -0.044 0.000 1.049 225 K CA 2.298 58.528 56.287 -0.095 0.000 0.936 225 K CB -1.126 31.310 32.500 -0.106 0.000 0.722 225 K HN -0.520 7.496 8.250 -0.214 0.105 0.446 226 F N -0.770 118.932 119.950 -0.414 0.000 2.102 226 F HA -0.260 nan 4.527 nan 0.000 0.298 226 F C 2.039 177.641 175.800 -0.330 0.000 1.105 226 F CA 1.676 59.258 58.000 -0.698 0.000 1.239 226 F CB -1.162 37.014 39.000 -1.373 0.000 0.991 226 F HN -0.876 7.210 8.300 -0.140 0.131 0.474 227 R N -4.080 116.470 120.500 0.085 0.000 2.328 227 R HA -0.219 nan 4.340 nan 0.000 0.207 227 R C 0.517 176.892 176.300 0.125 0.000 1.056 227 R CA 1.726 57.965 56.100 0.231 0.000 1.016 227 R CB -0.708 29.709 30.300 0.194 0.000 0.872 227 R HN -0.416 7.860 8.270 0.010 0.000 0.471 228 K N -2.655 117.775 120.400 0.050 0.000 2.387 228 K HA 0.057 nan 4.320 nan 0.000 0.198 228 K C -0.947 175.650 176.600 -0.005 0.000 1.022 228 K CA -0.556 55.739 56.287 0.014 0.000 1.128 228 K CB 0.305 32.796 32.500 -0.015 0.000 0.853 228 K HN -0.739 7.347 8.250 0.022 0.177 0.523 229 L N 0.076 121.309 121.223 0.017 0.000 2.475 229 L HA 0.133 nan 4.340 nan 0.000 0.253 229 L C -0.721 176.121 176.870 -0.047 0.000 1.198 229 L CA -0.692 54.143 54.840 -0.007 0.000 0.814 229 L CB 0.441 42.545 42.059 0.076 0.000 1.134 229 L HN -0.629 7.573 8.230 0.074 0.073 0.478 230 N N -0.883 117.782 118.700 -0.058 0.000 2.284 230 N HA 0.352 nan 4.740 nan 0.000 0.300 230 N C -0.596 174.891 175.510 -0.039 0.000 1.047 230 N CA -0.572 52.445 53.050 -0.056 0.000 0.821 230 N CB 2.876 41.360 38.487 -0.005 0.000 1.337 230 N HN 0.001 8.357 8.380 -0.039 0.000 0.482 231 F N 1.576 121.538 119.950 0.019 0.000 2.163 231 F HA -0.124 nan 4.527 nan 0.000 0.297 231 F C 0.507 176.268 175.800 -0.064 0.000 1.094 231 F CA 2.520 60.505 58.000 -0.026 0.000 1.290 231 F CB 0.450 39.443 39.000 -0.011 0.000 1.017 231 F HN 0.784 9.117 8.300 0.054 0.000 0.483 232 N N -2.151 116.649 118.700 0.166 0.000 2.444 232 N HA -0.029 nan 4.740 nan 0.000 0.255 232 N C -0.104 175.419 175.510 0.022 0.000 1.255 232 N CA -0.238 52.851 53.050 0.064 0.000 0.933 232 N CB 0.896 39.418 38.487 0.058 0.000 1.143 232 N HN -0.497 7.997 8.380 0.189 0.000 0.453 233 G N -2.748 106.051 108.800 -0.003 0.000 2.562 233 G HA2 0.042 nan 3.960 nan 0.000 0.275 233 G HA3 0.042 nan 3.960 nan 0.000 0.275 233 G C -1.620 173.275 174.900 -0.009 0.000 1.196 233 G CA -1.508 43.583 45.100 -0.014 0.000 0.908 233 G HN -0.263 8.454 8.290 -0.008 -0.431 0.524 234 E N 0.206 120.398 120.200 -0.014 0.000 2.413 234 E HA -0.376 nan 4.350 nan 0.000 0.263 234 E C 0.668 177.262 176.600 -0.010 0.000 1.015 234 E CA 1.027 57.420 56.400 -0.012 0.000 0.916 234 E CB 0.378 30.069 29.700 -0.015 0.000 0.947 234 E HN 0.152 8.501 8.360 -0.018 0.000 0.440 235 G N 3.904 112.700 108.800 -0.007 0.000 2.184 235 G HA2 -0.327 nan 3.960 nan 0.000 0.264 235 G HA3 -0.327 nan 3.960 nan 0.000 0.264 235 G C -0.985 173.913 174.900 -0.004 0.000 0.975 235 G CA 0.057 45.154 45.100 -0.006 0.000 0.642 235 G HN 0.387 8.674 8.290 -0.006 0.000 0.536 236 E N 0.562 120.761 120.200 -0.001 0.000 2.232 236 E HA 0.244 nan 4.350 nan 0.000 0.264 236 E C -2.405 174.201 176.600 0.010 0.000 0.973 236 E CA -2.934 53.467 56.400 0.002 0.000 0.849 236 E CB 0.825 30.525 29.700 0.001 0.000 1.198 236 E HN -0.468 7.819 8.360 -0.001 0.073 0.407 237 P HA -0.038 nan 4.420 nan 0.000 0.268 237 P C -2.125 175.195 177.300 0.033 0.000 1.204 237 P CA 0.060 63.172 63.100 0.020 0.000 0.768 237 P CB 0.542 32.254 31.700 0.020 0.000 0.842 238 E N 2.217 122.437 120.200 0.035 0.000 2.376 238 E HA -0.154 nan 4.350 nan 0.000 0.266 238 E C -0.650 175.992 176.600 0.071 0.000 1.009 238 E CA 0.324 56.751 56.400 0.045 0.000 0.902 238 E CB 0.552 30.272 29.700 0.032 0.000 0.972 238 E HN 0.058 8.435 8.360 0.028 0.000 0.439 239 E N 6.736 126.996 120.200 0.100 0.000 2.279 239 E HA 0.317 nan 4.350 nan 0.000 0.252 239 E C -1.425 175.254 176.600 0.131 0.000 0.894 239 E CA -1.614 54.888 56.400 0.169 0.000 0.785 239 E CB 2.207 32.073 29.700 0.276 0.000 1.237 239 E HN 0.580 9.350 8.360 0.088 -0.356 0.418 240 L N 3.620 124.897 121.223 0.089 0.000 2.499 240 L HA 0.014 nan 4.340 nan 0.000 0.273 240 L C -0.090 176.654 176.870 -0.209 0.000 1.195 240 L CA -0.182 54.657 54.840 -0.003 0.000 0.882 240 L CB 0.446 42.536 42.059 0.051 0.000 1.133 240 L HN 0.596 8.892 8.230 0.110 0.000 0.483 241 M N 6.365 125.695 119.600 -0.451 0.000 2.383 241 M HA 0.069 nan 4.480 nan 0.000 0.337 241 M C -2.095 174.007 176.300 -0.330 0.000 1.422 241 M CA 0.290 54.941 55.300 -1.083 0.000 1.333 241 M CB -0.806 31.376 32.600 -0.697 0.000 1.488 241 M HN 0.327 8.383 8.290 -0.220 0.102 0.454 242 V N -1.954 117.806 119.914 -0.257 0.000 3.049 242 V HA 0.576 nan 4.120 nan 0.000 0.309 242 V C -1.045 175.040 176.094 -0.015 0.000 1.148 242 V CA -1.820 60.471 62.300 -0.015 0.000 0.990 242 V CB 3.174 35.101 31.823 0.173 0.000 1.039 242 V HN -0.358 7.694 8.190 -0.230 0.000 0.430 243 D N 0.281 120.687 120.400 0.009 0.000 2.699 243 D HA -0.318 nan 4.640 nan 0.000 0.239 243 D C -0.490 175.570 176.300 -0.400 0.000 1.136 243 D CA 1.382 55.384 54.000 0.002 0.000 0.668 243 D CB -1.642 39.143 40.800 -0.025 0.000 1.060 243 D HN 0.349 8.754 8.370 0.060 0.000 0.429 244 N N -2.385 116.026 118.700 -0.483 0.000 3.250 244 N HA 0.143 nan 4.740 nan 0.000 0.307 244 N C -1.399 173.834 175.510 -0.461 0.000 1.355 244 N CA -1.395 50.983 53.050 -1.120 0.000 1.192 244 N CB -1.717 36.295 38.487 -0.792 0.000 1.478 244 N HN -0.279 7.828 8.380 -0.455 0.000 0.543 245 W N -4.952 116.236 121.300 -0.188 0.000 2.864 245 W HA 0.529 nan 4.660 nan 0.000 0.343 245 W C -1.861 174.814 176.519 0.261 0.000 1.109 245 W CA -2.420 55.000 57.345 0.124 0.000 1.192 245 W CB 2.261 31.768 29.460 0.077 0.000 1.426 245 W HN -0.263 7.428 8.180 -0.688 0.076 0.529 246 R N 2.809 123.603 120.500 0.489 0.000 2.474 246 R HA 0.337 nan 4.340 nan 0.000 0.295 246 R C -1.964 174.530 176.300 0.323 0.000 0.980 246 R CA -3.101 53.165 56.100 0.277 0.000 0.934 246 R CB 0.924 31.389 30.300 0.275 0.000 1.101 246 R HN -0.126 8.705 8.270 0.430 -0.303 0.469 247 P HA -0.025 nan 4.420 nan 0.000 0.272 247 P C -1.599 175.751 177.300 0.082 0.000 1.230 247 P CA -0.337 62.895 63.100 0.221 0.000 0.788 247 P CB 0.780 32.536 31.700 0.094 0.000 0.949 248 A N 2.493 125.339 122.820 0.043 0.000 2.498 248 A HA -0.016 nan 4.320 nan 0.000 0.239 248 A C -0.993 176.566 177.584 -0.041 0.000 1.068 248 A CA 0.673 52.685 52.037 -0.041 0.000 0.766 248 A CB 0.209 19.173 19.000 -0.061 0.000 1.003 248 A HN 0.249 8.444 8.150 0.074 0.000 0.497 249 Q N 2.209 121.972 119.800 -0.061 0.000 2.215 249 Q HA 0.377 nan 4.340 nan 0.000 0.256 249 Q C -2.106 173.863 176.000 -0.052 0.000 0.972 249 Q CA -3.146 52.634 55.803 -0.039 0.000 0.889 249 Q CB 0.539 29.269 28.738 -0.013 0.000 1.281 249 Q HN 0.341 8.441 8.270 -0.095 0.113 0.456 250 P HA 0.103 nan 4.420 nan 0.000 0.268 250 P C 0.411 177.688 177.300 -0.038 0.000 1.204 250 P CA -0.282 62.795 63.100 -0.038 0.000 0.768 250 P CB 1.003 32.688 31.700 -0.025 0.000 0.842 251 L N 4.640 125.829 121.223 -0.057 0.000 2.141 251 L HA -0.294 nan 4.340 nan 0.000 0.209 251 L C 0.843 177.705 176.870 -0.012 0.000 1.094 251 L CA 1.872 56.677 54.840 -0.058 0.000 0.763 251 L CB -0.045 41.960 42.059 -0.090 0.000 0.908 251 L HN 0.258 8.449 8.230 -0.064 0.000 0.437 252 K N -3.926 116.468 120.400 -0.010 0.000 1.844 252 K HA -0.502 nan 4.320 nan 0.000 0.160 252 K C 1.175 177.782 176.600 0.012 0.000 1.448 252 K CA 1.854 58.144 56.287 0.005 0.000 0.446 252 K CB -1.662 30.848 32.500 0.016 0.000 0.635 252 K HN -0.164 8.074 8.250 -0.020 0.000 0.848 253 N N 3.922 122.637 118.700 0.025 0.000 3.243 253 N HA 0.018 nan 4.740 nan 0.000 0.310 253 N C -1.202 174.335 175.510 0.044 0.000 1.313 253 N CA 0.080 53.148 53.050 0.029 0.000 1.204 253 N CB -0.699 37.806 38.487 0.030 0.000 1.483 253 N HN 0.201 8.598 8.380 0.029 0.000 0.553 254 R N -0.603 119.923 120.500 0.042 0.000 2.740 254 R HA 0.149 nan 4.340 nan 0.000 0.273 254 R C -2.235 174.093 176.300 0.047 0.000 0.998 254 R CA -0.889 55.251 56.100 0.067 0.000 0.900 254 R CB 3.301 33.665 30.300 0.107 0.000 1.223 254 R HN -0.456 7.761 8.270 0.025 0.068 0.466 255 Q N 1.462 121.304 119.800 0.070 0.000 2.372 255 Q HA 0.187 nan 4.340 nan 0.000 0.273 255 Q C -1.500 174.555 176.000 0.091 0.000 1.078 255 Q CA -1.337 54.496 55.803 0.051 0.000 0.806 255 Q CB 3.188 31.951 28.738 0.042 0.000 1.332 255 Q HN 0.238 8.567 8.270 0.099 0.000 0.435 256 I N 5.127 125.734 120.570 0.062 0.000 2.325 256 I HA 0.107 nan 4.170 nan 0.000 0.291 256 I C -1.123 175.069 176.117 0.124 0.000 1.019 256 I CA -0.562 60.810 61.300 0.120 0.000 1.302 256 I CB 0.904 38.915 38.000 0.019 0.000 1.401 256 I HN 0.413 8.633 8.210 0.016 0.000 0.485 257 K N 7.101 127.598 120.400 0.162 0.000 2.130 257 K HA 0.588 nan 4.320 nan 0.000 0.268 257 K C -1.786 174.880 176.600 0.110 0.000 0.983 257 K CA -1.417 54.923 56.287 0.088 0.000 0.893 257 K CB 1.702 34.232 32.500 0.050 0.000 1.066 257 K HN 0.483 8.862 8.250 0.216 0.000 0.450 258 A N 1.651 124.453 122.820 -0.030 0.000 2.325 258 A HA 0.776 nan 4.320 nan 0.000 0.333 258 A C -0.261 177.113 177.584 -0.349 0.000 1.155 258 A CA -2.292 49.606 52.037 -0.232 0.000 0.814 258 A CB 2.061 20.749 19.000 -0.520 0.000 1.206 258 A HN 0.646 8.641 8.150 -0.069 0.114 0.482 259 S N 0.682 116.109 115.700 -0.456 0.000 2.556 259 S HA 0.112 nan 4.470 nan 0.000 0.216 259 S C -0.626 174.002 174.600 0.046 0.000 0.970 259 S CA 1.205 59.169 58.200 -0.392 0.000 0.912 259 S CB 0.606 63.232 63.200 -0.958 0.000 0.790 259 S HN 0.471 8.501 8.310 -0.467 0.000 0.504 260 F N -3.219 116.721 119.950 -0.017 0.000 2.640 260 F HA 0.475 nan 4.527 nan 0.000 0.324 260 F C -2.333 173.495 175.800 0.047 0.000 1.077 260 F CA -2.073 55.939 58.000 0.019 0.000 0.965 260 F CB 2.396 41.307 39.000 -0.147 0.000 1.351 260 F HN -0.828 7.057 8.300 -0.567 0.075 0.487 261 K N 0.000 120.324 120.400 -0.127 0.000 2.780 261 K HA 0.000 nan 4.320 nan 0.000 0.191 261 K CA 0.000 56.117 56.287 -0.284 0.000 0.838 261 K CB 0.000 32.079 32.500 -0.701 0.000 1.064 261 K HN 0.000 8.254 8.250 0.006 0.000 0.543