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 1cai_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSAHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.429 175.328 0.168 0.000 0.993 3 H CA 0.000 56.067 56.048 0.031 0.000 1.023 3 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 4 H N 1.844 120.696 119.070 -0.363 0.000 2.467 4 H HA 0.223 4.742 4.556 -0.061 0.000 0.331 4 H C -0.236 175.011 175.328 -0.134 0.000 1.120 4 H CA -0.272 55.616 56.048 -0.267 0.000 1.270 4 H CB 0.250 29.816 29.762 -0.326 0.000 1.466 4 H HN 0.513 nan 8.280 nan 0.000 0.504 5 W N 3.756 124.905 121.300 -0.253 0.000 2.209 5 W HA 0.426 5.073 4.660 -0.022 0.000 0.344 5 W C -0.504 175.839 176.519 -0.292 0.000 1.285 5 W CA 0.035 57.208 57.345 -0.288 0.000 1.267 5 W CB -0.124 28.946 29.460 -0.650 0.000 1.167 5 W HN 0.659 nan 8.180 nan 0.000 0.574 6 G N 2.101 110.894 108.800 -0.012 0.000 2.588 6 G HA2 0.365 4.290 3.960 -0.059 0.000 0.281 6 G HA3 0.365 4.290 3.960 -0.059 0.000 0.281 6 G C -1.674 173.091 174.900 -0.225 0.000 1.223 6 G CA -0.685 44.226 45.100 -0.316 0.000 0.871 6 G HN 0.471 nan 8.290 nan 0.000 0.492 7 Y N 0.732 120.990 120.300 -0.070 0.000 2.557 7 Y HA 0.446 4.952 4.550 -0.072 0.000 0.247 7 Y C 1.647 177.504 175.900 -0.071 0.000 1.164 7 Y CA -0.172 57.914 58.100 -0.022 0.000 1.218 7 Y CB 0.936 39.384 38.460 -0.021 0.000 1.210 7 Y HN 0.642 nan 8.280 nan 0.000 0.529 8 G N 0.299 109.105 108.800 0.009 0.000 2.588 8 G HA2 0.117 4.042 3.960 -0.059 0.000 0.281 8 G HA3 0.117 4.042 3.960 -0.059 0.000 0.281 8 G C 0.898 175.790 174.900 -0.013 0.000 1.236 8 G CA -0.323 44.786 45.100 0.015 0.000 0.969 8 G HN 0.175 nan 8.290 nan 0.000 0.504 9 K N -1.077 119.283 120.400 -0.066 0.000 2.097 9 K HA -0.118 4.167 4.320 -0.059 0.000 0.206 9 K C 1.916 178.337 176.600 -0.298 0.000 1.049 9 K CA 1.884 58.053 56.287 -0.197 0.000 0.933 9 K CB -0.326 31.987 32.500 -0.312 0.000 0.717 9 K HN 0.657 nan 8.250 nan 0.000 0.442 10 H N -1.109 117.925 119.070 -0.060 0.000 2.562 10 H HA 0.128 4.647 4.556 -0.061 0.000 0.267 10 H C 0.265 175.288 175.328 -0.508 0.000 0.959 10 H CA 0.880 56.782 56.048 -0.244 0.000 1.204 10 H CB 0.250 29.939 29.762 -0.121 0.000 1.430 10 H HN 0.435 nan 8.280 nan 0.000 0.545 11 N N -0.431 118.179 118.700 -0.149 0.000 2.232 11 N HA 0.092 4.797 4.740 -0.059 0.000 0.240 11 N C 0.563 176.208 175.510 0.226 0.000 1.307 11 N CA 0.153 53.195 53.050 -0.014 0.000 0.859 11 N CB -0.143 38.376 38.487 0.053 0.000 1.260 11 N HN 0.137 nan 8.380 nan 0.000 0.501 12 G N 1.391 110.286 108.800 0.158 0.000 2.684 12 G HA2 0.249 4.174 3.960 -0.059 0.000 0.255 12 G HA3 0.249 4.174 3.960 -0.059 0.000 0.255 12 G C -1.447 173.209 174.900 -0.406 0.000 1.219 12 G CA -0.914 44.199 45.100 0.022 0.000 0.901 12 G HN -0.041 nan 8.290 nan 0.000 0.548 13 P HA -0.120 nan 4.420 nan 0.000 0.217 13 P C 1.587 178.351 177.300 -0.894 0.000 1.151 13 P CA 1.059 63.111 63.100 -1.747 0.000 0.849 13 P CB 0.234 31.210 31.700 -1.206 0.000 0.787 14 E N -1.669 118.253 120.200 -0.463 0.000 2.333 14 E HA -0.177 4.138 4.350 -0.059 0.000 0.198 14 E C 1.640 178.113 176.600 -0.213 0.000 1.007 14 E CA 1.057 57.283 56.400 -0.291 0.000 0.845 14 E CB -0.752 28.774 29.700 -0.290 0.000 0.766 14 E HN 0.542 nan 8.360 nan 0.000 0.507 15 H N -2.227 116.806 119.070 -0.061 0.000 2.654 15 H HA 0.014 4.536 4.556 -0.057 0.000 0.264 15 H C 1.285 176.672 175.328 0.098 0.000 0.954 15 H CA 0.027 56.091 56.048 0.027 0.000 1.199 15 H CB 0.133 29.945 29.762 0.084 0.000 1.446 15 H HN 0.214 nan 8.280 nan 0.000 0.516 16 W N 1.941 123.312 121.300 0.119 0.000 2.331 16 W HA -0.169 4.458 4.660 -0.055 0.000 0.291 16 W C 2.403 178.986 176.519 0.107 0.000 1.214 16 W CA 1.424 58.844 57.345 0.125 0.000 1.228 16 W CB -1.319 28.172 29.460 0.052 0.000 1.135 16 W HN 0.580 nan 8.180 nan 0.000 0.537 17 H N -0.587 118.652 119.070 0.282 0.000 2.457 17 H HA -0.068 4.454 4.556 -0.058 0.000 0.297 17 H C 1.820 177.212 175.328 0.107 0.000 1.092 17 H CA 1.927 58.075 56.048 0.167 0.000 1.309 17 H CB -0.751 29.060 29.762 0.082 0.000 1.382 17 H HN 0.043 nan 8.280 nan 0.000 0.535 18 K N 0.004 120.126 120.400 -0.462 0.000 2.097 18 K HA -0.107 4.178 4.320 -0.059 0.000 0.205 18 K C 1.161 177.662 176.600 -0.165 0.000 1.050 18 K CA 1.452 57.570 56.287 -0.283 0.000 0.938 18 K CB 0.151 32.487 32.500 -0.274 0.000 0.718 18 K HN 0.465 nan 8.250 nan 0.000 0.442 19 D N -0.858 119.418 120.400 -0.207 0.000 2.338 19 D HA 0.037 4.642 4.640 -0.059 0.000 0.208 19 D C -0.328 175.467 176.300 -0.841 0.000 0.997 19 D CA 0.650 54.347 54.000 -0.504 0.000 0.880 19 D CB 0.503 40.943 40.800 -0.600 0.000 0.980 19 D HN 0.016 nan 8.370 nan 0.000 0.509 20 F N 0.320 120.283 119.950 0.022 0.000 2.564 20 F HA 0.307 4.797 4.527 -0.061 0.000 0.361 20 F C -1.869 173.963 175.800 0.054 0.000 1.161 20 F CA -2.099 55.904 58.000 0.004 0.000 1.198 20 F CB 1.803 40.761 39.000 -0.070 0.000 1.424 20 F HN -0.244 nan 8.300 nan 0.000 0.517 21 P HA -0.185 nan 4.420 nan 0.000 0.218 21 P C 2.041 179.423 177.300 0.136 0.000 1.146 21 P CA 1.252 64.431 63.100 0.132 0.000 0.813 21 P CB 0.426 32.172 31.700 0.076 0.000 0.778 22 I N -0.942 119.711 120.570 0.139 0.000 2.850 22 I HA -0.225 3.910 4.170 -0.059 0.000 0.266 22 I C 1.835 178.023 176.117 0.119 0.000 1.257 22 I CA 0.595 61.960 61.300 0.109 0.000 1.465 22 I CB -0.230 37.822 38.000 0.088 0.000 1.091 22 I HN -0.102 nan 8.210 nan 0.000 0.467 23 A N 0.355 123.276 122.820 0.168 0.000 2.084 23 A HA -0.212 4.073 4.320 -0.059 0.000 0.221 23 A C 1.937 179.584 177.584 0.106 0.000 1.161 23 A CA 1.480 53.620 52.037 0.171 0.000 0.653 23 A CB -0.321 18.837 19.000 0.262 0.000 0.802 23 A HN 0.482 nan 8.150 nan 0.000 0.457 24 K N -0.166 120.285 120.400 0.086 0.000 2.514 24 K HA 0.231 4.516 4.320 -0.059 0.000 0.207 24 K C 0.845 177.467 176.600 0.036 0.000 1.035 24 K CA 0.136 56.445 56.287 0.035 0.000 1.113 24 K CB 0.609 33.113 32.500 0.006 0.000 0.846 24 K HN 0.365 nan 8.250 nan 0.000 0.491 25 G N 1.035 109.867 108.800 0.052 0.000 2.683 25 G HA2 -0.053 3.872 3.960 -0.059 0.000 0.260 25 G HA3 -0.053 3.872 3.960 -0.059 0.000 0.260 25 G C 0.564 175.491 174.900 0.045 0.000 1.238 25 G CA -0.289 44.841 45.100 0.049 0.000 0.934 25 G HN 0.098 nan 8.290 nan 0.000 0.534 26 E N -0.624 119.604 120.200 0.047 0.000 2.478 26 E HA -0.008 4.307 4.350 -0.059 0.000 0.194 26 E C 1.294 177.935 176.600 0.069 0.000 1.045 26 E CA 0.282 56.711 56.400 0.048 0.000 0.868 26 E CB 0.301 30.027 29.700 0.043 0.000 0.885 26 E HN 0.653 nan 8.360 nan 0.000 0.505 27 R N 0.332 120.883 120.500 0.085 0.000 2.718 27 R HA 0.277 4.582 4.340 -0.059 0.000 0.307 27 R C -0.091 176.301 176.300 0.152 0.000 1.244 27 R CA -0.434 55.742 56.100 0.127 0.000 1.348 27 R CB 0.345 30.722 30.300 0.128 0.000 1.304 27 R HN -0.245 nan 8.270 nan 0.000 0.663 28 Q N 0.910 120.787 119.800 0.128 0.000 2.260 28 Q HA 0.416 4.721 4.340 -0.059 0.000 0.242 28 Q C -0.447 175.638 176.000 0.142 0.000 0.932 28 Q CA -0.082 55.795 55.803 0.123 0.000 0.891 28 Q CB 2.108 30.893 28.738 0.079 0.000 1.222 28 Q HN 0.372 nan 8.270 nan 0.000 0.453 29 S N 2.073 117.849 115.700 0.127 0.000 2.599 29 S HA 0.662 5.097 4.470 -0.059 0.000 0.294 29 S C -2.367 172.194 174.600 -0.065 0.000 1.094 29 S CA -1.108 57.113 58.200 0.035 0.000 0.931 29 S CB 2.177 65.395 63.200 0.029 0.000 1.093 29 S HN 0.457 nan 8.310 nan 0.000 0.488 30 P HA 0.486 nan 4.420 nan 0.000 0.293 30 P C -0.914 176.194 177.300 -0.319 0.000 1.304 30 P CA -0.401 62.344 63.100 -0.592 0.000 0.767 30 P CB 0.561 31.720 31.700 -0.902 0.000 1.247 31 V N -4.356 115.366 119.914 -0.321 0.000 3.160 31 V HA 0.563 4.648 4.120 -0.059 0.000 0.310 31 V C -0.805 175.197 176.094 -0.154 0.000 1.181 31 V CA -1.085 61.077 62.300 -0.229 0.000 1.047 31 V CB 1.419 33.019 31.823 -0.373 0.000 1.068 31 V HN 0.447 nan 8.190 nan 0.000 0.441 32 D N 0.799 121.112 120.400 -0.145 0.000 2.264 32 D HA 0.425 5.030 4.640 -0.059 0.000 0.250 32 D C -0.301 175.883 176.300 -0.192 0.000 1.113 32 D CA -0.230 53.695 54.000 -0.126 0.000 0.871 32 D CB 0.955 41.691 40.800 -0.107 0.000 1.167 32 D HN 0.650 nan 8.370 nan 0.000 0.447 33 I N 3.360 123.788 120.570 -0.236 0.000 2.291 33 I HA 0.117 4.251 4.170 -0.059 0.000 0.292 33 I C -0.000 175.907 176.117 -0.348 0.000 1.064 33 I CA -0.549 60.509 61.300 -0.403 0.000 1.269 33 I CB 0.744 38.324 38.000 -0.701 0.000 1.418 33 I HN 0.384 nan 8.210 nan 0.000 0.485 34 D N 5.098 125.344 120.400 -0.257 0.000 2.339 34 D HA 0.028 4.633 4.640 -0.059 0.000 0.241 34 D C 1.436 177.629 176.300 -0.179 0.000 1.183 34 D CA -0.283 53.624 54.000 -0.155 0.000 0.859 34 D CB 1.256 42.009 40.800 -0.078 0.000 1.067 34 D HN 0.644 nan 8.370 nan 0.000 0.484 35 T N 1.124 115.545 114.554 -0.221 0.000 2.962 35 T HA -0.163 4.152 4.350 -0.059 0.000 0.270 35 T C 1.263 175.825 174.700 -0.230 0.000 1.088 35 T CA 0.968 62.947 62.100 -0.203 0.000 1.127 35 T CB -0.264 68.496 68.868 -0.180 0.000 0.883 35 T HN 0.508 nan 8.240 nan 0.000 0.493 36 H N -0.115 118.973 119.070 0.030 0.000 2.539 36 H HA 0.259 4.780 4.556 -0.058 0.000 0.269 36 H C 1.409 176.746 175.328 0.015 0.000 0.980 36 H CA 0.705 56.770 56.048 0.029 0.000 1.152 36 H CB 0.299 30.071 29.762 0.017 0.000 1.407 36 H HN 0.399 nan 8.280 nan 0.000 0.564 37 T N 0.023 114.623 114.554 0.077 0.000 2.971 37 T HA 0.267 4.582 4.350 -0.059 0.000 0.252 37 T C 1.033 175.749 174.700 0.027 0.000 1.022 37 T CA 0.015 62.142 62.100 0.044 0.000 0.980 37 T CB 0.248 69.129 68.868 0.020 0.000 1.044 37 T HN 0.327 nan 8.240 nan 0.000 0.501 38 A N 2.176 125.007 122.820 0.019 0.000 2.477 38 A HA 0.402 4.686 4.320 -0.059 0.000 0.246 38 A C 0.407 178.026 177.584 0.058 0.000 1.078 38 A CA 0.086 52.151 52.037 0.047 0.000 0.770 38 A CB 0.212 19.278 19.000 0.110 0.000 1.011 38 A HN 0.011 nan 8.150 nan 0.000 0.494 39 K N 2.304 122.735 120.400 0.052 0.000 2.248 39 K HA 0.169 4.454 4.320 -0.059 0.000 0.281 39 K C -0.972 175.637 176.600 0.015 0.000 1.054 39 K CA -0.396 55.913 56.287 0.038 0.000 0.903 39 K CB 0.545 33.057 32.500 0.020 0.000 1.077 39 K HN 0.653 nan 8.250 nan 0.000 0.474 40 Y N 3.389 123.628 120.300 -0.102 0.000 2.632 40 Y HA -0.002 4.512 4.550 -0.059 0.000 0.329 40 Y C -0.236 175.604 175.900 -0.100 0.000 1.174 40 Y CA -0.049 57.954 58.100 -0.161 0.000 1.469 40 Y CB 0.400 38.766 38.460 -0.157 0.000 1.242 40 Y HN 0.473 nan 8.280 nan 0.000 0.540 41 D N 9.057 129.016 120.400 -0.735 0.000 2.454 41 D HA 0.265 4.870 4.640 -0.059 0.000 0.247 41 D C -2.320 173.516 176.300 -0.772 0.000 1.129 41 D CA -2.468 51.187 54.000 -0.575 0.000 0.877 41 D CB 1.704 42.349 40.800 -0.257 0.000 1.082 41 D HN 0.395 nan 8.370 nan 0.000 0.537 42 P HA -0.038 nan 4.420 nan 0.000 0.242 42 P C 0.763 177.938 177.300 -0.208 0.000 1.197 42 P CA 0.319 63.128 63.100 -0.485 0.000 0.765 42 P CB 0.184 31.759 31.700 -0.208 0.000 0.936 43 S N -1.376 114.210 115.700 -0.191 0.000 2.556 43 S HA 0.116 4.551 4.470 -0.059 0.000 0.216 43 S C 0.738 175.299 174.600 -0.065 0.000 0.970 43 S CA -0.407 57.737 58.200 -0.093 0.000 0.912 43 S CB -0.733 62.424 63.200 -0.072 0.000 0.790 43 S HN 0.031 nan 8.310 nan 0.000 0.504 44 L N 2.311 123.478 121.223 -0.093 0.000 2.331 44 L HA 0.379 4.684 4.340 -0.059 0.000 0.278 44 L C 0.116 177.000 176.870 0.023 0.000 1.106 44 L CA -0.509 54.325 54.840 -0.010 0.000 0.824 44 L CB 0.903 42.951 42.059 -0.019 0.000 1.142 44 L HN 0.116 nan 8.230 nan 0.000 0.443 45 K N 3.997 124.434 120.400 0.062 0.000 2.126 45 K HA 0.343 4.628 4.320 -0.059 0.000 0.257 45 K C -2.314 174.359 176.600 0.121 0.000 1.007 45 K CA -1.420 54.902 56.287 0.058 0.000 0.928 45 K CB 0.281 32.797 32.500 0.025 0.000 1.013 45 K HN 0.278 nan 8.250 nan 0.000 0.473 46 P HA 0.039 nan 4.420 nan 0.000 0.272 46 P C -0.533 176.795 177.300 0.047 0.000 1.223 46 P CA -0.178 62.989 63.100 0.113 0.000 0.784 46 P CB 0.470 32.199 31.700 0.048 0.000 0.923 47 L N 1.040 122.277 121.223 0.024 0.000 2.464 47 L HA 0.232 4.537 4.340 -0.059 0.000 0.264 47 L C 0.926 177.722 176.870 -0.123 0.000 1.199 47 L CA 0.289 55.045 54.840 -0.140 0.000 0.818 47 L CB 0.484 42.407 42.059 -0.228 0.000 1.102 47 L HN 0.374 nan 8.230 nan 0.000 0.473 48 S N 1.502 117.103 115.700 -0.165 0.000 2.718 48 S HA 0.450 4.885 4.470 -0.059 0.000 0.294 48 S C -0.787 173.677 174.600 -0.227 0.000 1.157 48 S CA -0.633 57.473 58.200 -0.156 0.000 1.121 48 S CB 0.694 63.825 63.200 -0.116 0.000 1.015 48 S HN 0.257 nan 8.310 nan 0.000 0.479 49 V N 4.728 124.475 119.914 -0.279 0.000 2.333 49 V HA 0.448 4.532 4.120 -0.059 0.000 0.274 49 V C 0.094 175.953 176.094 -0.392 0.000 1.028 49 V CA -0.522 61.495 62.300 -0.472 0.000 0.851 49 V CB 1.273 32.732 31.823 -0.607 0.000 1.000 49 V HN 0.814 nan 8.190 nan 0.000 0.456 50 S N 4.960 120.487 115.700 -0.287 0.000 2.426 50 S HA 0.432 4.866 4.470 -0.059 0.000 0.236 50 S C -0.184 174.486 174.600 0.117 0.000 1.368 50 S CA -0.361 57.788 58.200 -0.086 0.000 1.154 50 S CB 0.049 63.234 63.200 -0.026 0.000 1.037 50 S HN 0.658 nan 8.310 nan 0.000 0.481 51 Y N 1.716 122.002 120.300 -0.023 0.000 2.555 51 Y HA 0.110 4.626 4.550 -0.056 0.000 0.259 51 Y C 1.790 177.691 175.900 0.002 0.000 1.179 51 Y CA -1.480 56.610 58.100 -0.016 0.000 1.230 51 Y CB -0.307 38.136 38.460 -0.028 0.000 1.146 51 Y HN 0.564 nan 8.280 nan 0.000 0.526 52 D N -0.489 119.996 120.400 0.142 0.000 2.149 52 D HA -0.191 4.414 4.640 -0.059 0.000 0.198 52 D C 0.860 177.207 176.300 0.080 0.000 0.990 52 D CA 1.135 55.185 54.000 0.084 0.000 0.839 52 D CB -0.069 40.758 40.800 0.045 0.000 0.948 52 D HN 0.322 nan 8.370 nan 0.000 0.460 53 Q N 0.402 120.254 119.800 0.087 0.000 2.220 53 Q HA 0.347 4.652 4.340 -0.059 0.000 0.205 53 Q C 0.323 176.383 176.000 0.100 0.000 0.865 53 Q CA -0.219 55.630 55.803 0.076 0.000 0.960 53 Q CB 0.895 29.669 28.738 0.061 0.000 1.097 53 Q HN 0.277 nan 8.270 nan 0.000 0.493 54 A N 1.427 124.320 122.820 0.122 0.000 2.587 54 A HA 0.122 4.407 4.320 -0.059 0.000 0.235 54 A C 0.113 177.836 177.584 0.232 0.000 1.044 54 A CA 0.656 52.799 52.037 0.177 0.000 0.754 54 A CB 0.162 19.245 19.000 0.139 0.000 0.968 54 A HN 0.104 nan 8.150 nan 0.000 0.509 55 T N 2.786 117.522 114.554 0.303 0.000 2.912 55 T HA 0.442 4.757 4.350 -0.059 0.000 0.326 55 T C 0.229 174.970 174.700 0.069 0.000 1.080 55 T CA -0.035 62.167 62.100 0.169 0.000 1.000 55 T CB 0.473 69.403 68.868 0.103 0.000 1.008 55 T HN 0.923 nan 8.240 nan 0.000 0.473 56 S N 3.105 118.716 115.700 -0.148 0.000 2.592 56 S HA 0.531 4.966 4.470 -0.059 0.000 0.271 56 S C 0.828 175.275 174.600 -0.255 0.000 1.326 56 S CA -0.821 57.025 58.200 -0.590 0.000 1.024 56 S CB 0.993 63.858 63.200 -0.559 0.000 0.921 56 S HN 0.586 nan 8.310 nan 0.000 0.527 57 L N 0.226 121.302 121.223 -0.244 0.000 2.663 57 L HA 0.490 4.795 4.340 -0.059 0.000 0.218 57 L C 1.092 177.935 176.870 -0.045 0.000 1.043 57 L CA 0.001 54.779 54.840 -0.103 0.000 0.876 57 L CB 0.238 42.255 42.059 -0.070 0.000 1.263 57 L HN 0.715 nan 8.230 nan 0.000 0.486 58 R N -0.127 120.340 120.500 -0.055 0.000 2.692 58 R HA 0.533 4.838 4.340 -0.059 0.000 0.269 58 R C -2.067 174.188 176.300 -0.075 0.000 1.030 58 R CA -0.572 55.521 56.100 -0.011 0.000 0.882 58 R CB 2.742 33.017 30.300 -0.042 0.000 1.250 58 R HN -0.012 nan 8.270 nan 0.000 0.465 59 I N 3.620 124.124 120.570 -0.110 0.000 2.509 59 I HA 0.500 4.635 4.170 -0.059 0.000 0.293 59 I C -1.764 174.264 176.117 -0.149 0.000 1.020 59 I CA -1.083 60.066 61.300 -0.253 0.000 1.088 59 I CB 1.716 39.361 38.000 -0.591 0.000 1.267 59 I HN 0.591 nan 8.210 nan 0.000 0.430 60 L N 7.796 128.962 121.223 -0.095 0.000 2.408 60 L HA 0.546 4.850 4.340 -0.059 0.000 0.268 60 L C -1.331 175.539 176.870 -0.001 0.000 0.986 60 L CA -0.312 54.496 54.840 -0.052 0.000 0.820 60 L CB 1.798 43.829 42.059 -0.046 0.000 1.303 60 L HN 0.619 nan 8.230 nan 0.000 0.411 61 N N 2.671 121.366 118.700 -0.009 0.000 2.437 61 N HA 0.166 4.871 4.740 -0.059 0.000 0.243 61 N C -0.185 175.317 175.510 -0.014 0.000 1.041 61 N CA -0.195 52.870 53.050 0.024 0.000 0.940 61 N CB 0.619 39.105 38.487 -0.002 0.000 1.133 61 N HN 0.795 nan 8.380 nan 0.000 0.506 62 N N 3.022 121.713 118.700 -0.016 0.000 2.270 62 N HA 0.144 4.849 4.740 -0.059 0.000 0.198 62 N C 1.015 176.357 175.510 -0.280 0.000 1.117 62 N CA 0.337 53.340 53.050 -0.079 0.000 0.845 62 N CB 0.010 38.495 38.487 -0.005 0.000 0.980 62 N HN 0.621 nan 8.380 nan 0.000 0.486 63 G N -0.239 108.410 108.800 -0.252 0.000 2.176 63 G HA2 -0.291 3.634 3.960 -0.059 0.000 0.253 63 G HA3 -0.291 3.634 3.960 -0.059 0.000 0.253 63 G C 0.497 175.167 174.900 -0.384 0.000 0.979 63 G CA 0.598 45.489 45.100 -0.348 0.000 0.641 63 G HN 0.573 nan 8.290 nan 0.000 0.530 64 H N -0.918 118.248 119.070 0.161 0.000 3.266 64 H HA 0.652 5.217 4.556 0.015 0.000 0.246 64 H C 1.220 176.689 175.328 0.236 0.000 0.998 64 H CA 1.191 57.413 56.048 0.290 0.000 1.152 64 H CB 0.749 30.643 29.762 0.221 0.000 1.466 64 H HN 1.158 nan 8.280 nan 0.000 0.481 65 A N 0.868 123.811 122.820 0.205 0.000 2.588 65 A HA 0.514 4.799 4.320 -0.059 0.000 0.309 65 A C -1.848 175.852 177.584 0.193 0.000 1.173 65 A CA -0.731 51.385 52.037 0.132 0.000 0.631 65 A CB 0.402 19.385 19.000 -0.028 0.000 1.364 65 A HN 0.100 nan 8.150 nan 0.000 0.526 66 F N 0.130 120.155 119.950 0.125 0.000 2.507 66 F HA 0.736 5.216 4.527 -0.079 0.000 0.325 66 F C -0.579 175.218 175.800 -0.005 0.000 1.116 66 F CA -0.830 57.166 58.000 -0.007 0.000 0.930 66 F CB 1.291 40.226 39.000 -0.108 0.000 1.146 66 F HN 0.473 nan 8.300 nan 0.000 0.447 67 N N 2.388 121.110 118.700 0.035 0.000 2.400 67 N HA 0.538 5.243 4.740 -0.059 0.000 0.288 67 N C -1.512 173.889 175.510 -0.181 0.000 1.024 67 N CA -0.913 52.094 53.050 -0.072 0.000 0.894 67 N CB 2.577 41.037 38.487 -0.045 0.000 1.173 67 N HN 0.426 nan 8.380 nan 0.000 0.487 68 V N 2.473 122.131 119.914 -0.425 0.000 2.383 68 V HA 0.205 4.290 4.120 -0.059 0.000 0.275 68 V C -0.022 175.873 176.094 -0.331 0.000 1.036 68 V CA -0.363 61.610 62.300 -0.545 0.000 0.889 68 V CB 1.035 32.235 31.823 -1.038 0.000 0.985 68 V HN 0.656 nan 8.190 nan 0.000 0.459 69 E N 3.815 123.871 120.200 -0.241 0.000 2.202 69 E HA 0.638 4.952 4.350 -0.059 0.000 0.272 69 E C -1.418 175.047 176.600 -0.225 0.000 0.951 69 E CA -0.452 55.892 56.400 -0.093 0.000 0.813 69 E CB 2.075 31.731 29.700 -0.074 0.000 1.151 69 E HN 0.488 nan 8.360 nan 0.000 0.398 70 F N 0.526 120.469 119.950 -0.013 0.000 2.556 70 F HA 0.187 4.679 4.527 -0.059 0.000 0.327 70 F C 0.232 176.053 175.800 0.035 0.000 1.059 70 F CA -1.033 56.979 58.000 0.019 0.000 0.953 70 F CB 1.314 40.318 39.000 0.006 0.000 1.227 70 F HN 0.305 nan 8.300 nan 0.000 0.478 71 D N 1.512 122.036 120.400 0.206 0.000 2.339 71 D HA 0.081 4.686 4.640 -0.059 0.000 0.256 71 D C -0.102 176.310 176.300 0.187 0.000 1.214 71 D CA -0.065 54.026 54.000 0.153 0.000 0.877 71 D CB 0.510 41.376 40.800 0.110 0.000 1.111 71 D HN 0.537 nan 8.370 nan 0.000 0.478 72 D N 1.068 121.591 120.400 0.206 0.000 2.593 72 D HA -0.040 4.565 4.640 -0.059 0.000 0.241 72 D C 0.773 177.230 176.300 0.260 0.000 1.257 72 D CA -0.220 53.928 54.000 0.246 0.000 0.828 72 D CB -0.349 40.700 40.800 0.415 0.000 1.049 72 D HN 0.194 nan 8.370 nan 0.000 0.490 73 S N -1.158 114.651 115.700 0.181 0.000 2.527 73 S HA 0.050 4.485 4.470 -0.059 0.000 0.222 73 S C 0.742 175.415 174.600 0.121 0.000 0.985 73 S CA 0.089 58.385 58.200 0.159 0.000 0.921 73 S CB 0.050 63.317 63.200 0.112 0.000 0.772 73 S HN 0.292 nan 8.310 nan 0.000 0.529 74 Q N -0.188 119.668 119.800 0.093 0.000 2.565 74 Q HA 0.337 4.642 4.340 -0.059 0.000 0.294 74 Q C -1.852 174.159 176.000 0.018 0.000 1.005 74 Q CA -0.913 54.921 55.803 0.051 0.000 0.771 74 Q CB 1.138 29.904 28.738 0.047 0.000 1.486 74 Q HN 0.041 nan 8.270 nan 0.000 0.422 75 D N 1.434 121.830 120.400 -0.006 0.000 2.671 75 D HA 0.086 4.691 4.640 -0.059 0.000 0.228 75 D C 0.150 176.455 176.300 0.008 0.000 1.102 75 D CA 0.483 54.467 54.000 -0.027 0.000 1.044 75 D CB 0.350 41.125 40.800 -0.041 0.000 1.113 75 D HN 0.278 nan 8.370 nan 0.000 0.480 76 K N 0.185 120.602 120.400 0.028 0.000 2.141 76 K HA 0.226 4.511 4.320 -0.059 0.000 0.202 76 K C 0.668 177.313 176.600 0.074 0.000 1.045 76 K CA 0.387 56.706 56.287 0.055 0.000 0.971 76 K CB 0.628 33.174 32.500 0.075 0.000 0.795 76 K HN 0.127 nan 8.250 nan 0.000 0.459 77 A N 1.683 124.543 122.820 0.068 0.000 2.363 77 A HA 0.503 4.788 4.320 -0.059 0.000 0.296 77 A C -0.675 177.020 177.584 0.184 0.000 1.237 77 A CA -0.677 51.443 52.037 0.137 0.000 0.773 77 A CB 0.657 19.586 19.000 -0.119 0.000 1.153 77 A HN 0.032 nan 8.150 nan 0.000 0.473 78 V N 0.758 120.802 119.914 0.218 0.000 3.001 78 V HA 0.915 5.000 4.120 -0.059 0.000 0.314 78 V C -1.020 175.115 176.094 0.068 0.000 1.099 78 V CA -1.012 61.373 62.300 0.142 0.000 0.989 78 V CB 1.703 33.539 31.823 0.022 0.000 1.040 78 V HN 0.970 nan 8.190 nan 0.000 0.434 79 L N 3.342 124.557 121.223 -0.013 0.000 2.346 79 L HA 0.909 5.214 4.340 -0.059 0.000 0.276 79 L C -0.346 176.435 176.870 -0.148 0.000 1.006 79 L CA 0.038 54.737 54.840 -0.235 0.000 0.817 79 L CB 1.524 43.207 42.059 -0.626 0.000 1.272 79 L HN 1.128 nan 8.230 nan 0.000 0.421 80 K N 2.997 123.297 120.400 -0.168 0.000 2.507 80 K HA 0.922 5.207 4.320 -0.059 0.000 0.284 80 K C -0.190 176.330 176.600 -0.133 0.000 1.038 80 K CA -0.535 55.693 56.287 -0.098 0.000 0.903 80 K CB 0.946 33.420 32.500 -0.043 0.000 1.531 80 K HN 1.069 nan 8.250 nan 0.000 0.430 81 G N -0.487 108.259 108.800 -0.090 0.000 2.642 81 G HA2 0.192 4.117 3.960 -0.059 0.000 0.231 81 G HA3 0.192 4.117 3.960 -0.059 0.000 0.231 81 G C 0.579 175.408 174.900 -0.119 0.000 1.338 81 G CA 0.379 45.429 45.100 -0.084 0.000 0.883 81 G HN 1.922 nan 8.290 nan 0.000 0.570 82 G N -0.978 107.775 108.800 -0.078 0.000 2.574 82 G HA2 -0.002 3.923 3.960 -0.059 0.000 0.286 82 G HA3 -0.002 3.923 3.960 -0.059 0.000 0.286 82 G C -0.521 174.371 174.900 -0.014 0.000 1.212 82 G CA 1.453 46.505 45.100 -0.079 0.000 0.979 82 G HN 1.569 nan 8.290 nan 0.000 0.557 83 P HA 0.252 nan 4.420 nan 0.000 0.255 83 P C 0.687 177.956 177.300 -0.052 0.000 1.248 83 P CA 0.282 63.377 63.100 -0.010 0.000 0.807 83 P CB -0.003 31.706 31.700 0.014 0.000 1.150 84 L N 0.697 121.857 121.223 -0.103 0.000 2.375 84 L HA 0.336 4.640 4.340 -0.059 0.000 0.271 84 L C 0.240 177.130 176.870 0.033 0.000 1.107 84 L CA -0.395 54.405 54.840 -0.065 0.000 0.806 84 L CB 0.480 42.411 42.059 -0.212 0.000 1.146 84 L HN -0.208 nan 8.230 nan 0.000 0.447 85 D N 2.492 122.958 120.400 0.111 0.000 2.344 85 D HA 0.569 5.174 4.640 -0.059 0.000 0.239 85 D C 0.370 176.726 176.300 0.093 0.000 1.064 85 D CA 0.158 54.202 54.000 0.072 0.000 0.829 85 D CB 1.926 42.752 40.800 0.043 0.000 1.129 85 D HN 0.782 nan 8.370 nan 0.000 0.506 86 G N 1.826 110.649 108.800 0.038 0.000 2.631 86 G HA2 -0.107 3.818 3.960 -0.059 0.000 0.504 86 G HA3 -0.107 3.818 3.960 -0.059 0.000 0.504 86 G C -0.668 174.245 174.900 0.023 0.000 1.306 86 G CA -0.954 44.128 45.100 -0.030 0.000 0.897 86 G HN 0.439 nan 8.290 nan 0.000 0.520 87 T N 0.711 115.206 114.554 -0.100 0.000 2.824 87 T HA 0.637 4.952 4.350 -0.059 0.000 0.280 87 T C -1.050 173.527 174.700 -0.204 0.000 0.995 87 T CA -0.030 62.030 62.100 -0.066 0.000 1.009 87 T CB 1.264 70.059 68.868 -0.121 0.000 0.955 87 T HN 0.498 nan 8.240 nan 0.000 0.452 88 Y N 1.636 121.838 120.300 -0.165 0.000 2.364 88 Y HA 0.490 5.004 4.550 -0.060 0.000 0.340 88 Y C 0.797 176.598 175.900 -0.164 0.000 0.975 88 Y CA -1.087 56.913 58.100 -0.167 0.000 1.089 88 Y CB 1.321 39.712 38.460 -0.115 0.000 1.192 88 Y HN 0.354 nan 8.280 nan 0.000 0.454 89 R N 2.521 122.842 120.500 -0.299 0.000 2.368 89 R HA 0.423 4.728 4.340 -0.059 0.000 0.302 89 R C -1.014 175.205 176.300 -0.135 0.000 1.002 89 R CA -1.191 54.734 56.100 -0.291 0.000 0.929 89 R CB 1.408 31.337 30.300 -0.617 0.000 1.073 89 R HN 0.542 nan 8.270 nan 0.000 0.464 90 L N 3.642 124.819 121.223 -0.077 0.000 2.410 90 L HA 0.113 4.418 4.340 -0.059 0.000 0.273 90 L C 0.524 177.330 176.870 -0.107 0.000 1.152 90 L CA 0.777 55.415 54.840 -0.335 0.000 0.855 90 L CB 0.610 42.319 42.059 -0.583 0.000 1.129 90 L HN 0.809 nan 8.230 nan 0.000 0.463 91 I N 2.195 122.759 120.570 -0.010 0.000 3.443 91 I HA 0.203 4.338 4.170 -0.059 0.000 0.277 91 I C -0.317 175.885 176.117 0.140 0.000 1.169 91 I CA 0.040 61.431 61.300 0.152 0.000 1.419 91 I CB 0.301 38.441 38.000 0.232 0.000 1.331 91 I HN 0.882 nan 8.210 nan 0.000 0.458 92 Q N 0.310 120.160 119.800 0.083 0.000 2.575 92 Q HA 0.414 4.718 4.340 -0.059 0.000 0.290 92 Q C -1.182 174.899 176.000 0.136 0.000 0.963 92 Q CA -0.793 55.092 55.803 0.136 0.000 0.783 92 Q CB 1.421 30.184 28.738 0.041 0.000 1.467 92 Q HN 0.193 nan 8.270 nan 0.000 0.402 93 F N -1.296 118.719 119.950 0.107 0.000 2.593 93 F HA 0.939 5.435 4.527 -0.051 0.000 0.320 93 F C -0.682 175.055 175.800 -0.105 0.000 1.060 93 F CA -0.623 57.331 58.000 -0.076 0.000 0.940 93 F CB 2.001 40.921 39.000 -0.133 0.000 1.268 93 F HN 0.865 nan 8.300 nan 0.000 0.475 94 H N -0.764 118.325 119.070 0.031 0.000 2.967 94 H HA 0.545 5.069 4.556 -0.053 0.000 0.318 94 H C -2.374 172.755 175.328 -0.332 0.000 1.375 94 H CA -1.143 54.782 56.048 -0.206 0.000 1.132 94 H CB 1.393 31.049 29.762 -0.176 0.000 1.848 94 H HN 0.678 nan 8.280 nan 0.000 0.524 95 F N 0.021 119.844 119.950 -0.212 0.000 2.618 95 F HA 0.498 4.985 4.527 -0.066 0.000 0.332 95 F C 0.251 175.963 175.800 -0.146 0.000 1.061 95 F CA -0.642 57.327 58.000 -0.053 0.000 0.974 95 F CB 1.765 40.835 39.000 0.117 0.000 1.310 95 F HN 0.414 nan 8.300 nan 0.000 0.491 96 H N 0.135 119.500 119.070 0.492 0.000 2.589 96 H HA 0.344 4.867 4.556 -0.055 0.000 0.351 96 H C -1.450 174.184 175.328 0.510 0.000 1.074 96 H CA -0.884 55.346 56.048 0.305 0.000 1.203 96 H CB 1.940 31.843 29.762 0.234 0.000 1.558 96 H HN 0.810 nan 8.280 nan 0.000 0.522 97 W N 1.677 123.208 121.300 0.385 0.000 3.018 97 W HA 0.689 5.303 4.660 -0.077 0.000 0.352 97 W C -0.848 175.884 176.519 0.354 0.000 1.230 97 W CA -1.338 56.211 57.345 0.339 0.000 1.162 97 W CB 0.538 30.227 29.460 0.383 0.000 1.483 97 W HN 0.686 nan 8.180 nan 0.000 0.584 98 G N -0.261 108.843 108.800 0.505 0.000 2.667 98 G HA2 0.428 4.352 3.960 -0.059 0.000 0.310 98 G HA3 0.428 4.352 3.960 -0.059 0.000 0.310 98 G C 0.222 175.358 174.900 0.394 0.000 1.259 98 G CA -0.424 44.920 45.100 0.407 0.000 1.019 98 G HN 0.945 nan 8.290 nan 0.000 0.496 99 S N -1.421 114.464 115.700 0.308 0.000 2.496 99 S HA 0.275 4.710 4.470 -0.059 0.000 0.224 99 S C 0.661 175.373 174.600 0.186 0.000 0.996 99 S CA 0.163 58.506 58.200 0.238 0.000 0.927 99 S CB -0.304 63.014 63.200 0.197 0.000 0.774 99 S HN 0.316 nan 8.310 nan 0.000 0.524 100 L N 0.477 121.804 121.223 0.173 0.000 2.359 100 L HA 0.486 4.790 4.340 -0.059 0.000 0.256 100 L C -0.095 176.835 176.870 0.100 0.000 1.026 100 L CA -0.912 53.998 54.840 0.117 0.000 0.828 100 L CB 1.501 43.619 42.059 0.097 0.000 1.406 100 L HN -0.200 nan 8.230 nan 0.000 0.413 101 D N 1.027 121.465 120.400 0.064 0.000 2.264 101 D HA -0.080 4.524 4.640 -0.059 0.000 0.208 101 D C 1.723 178.037 176.300 0.024 0.000 0.966 101 D CA 1.296 55.325 54.000 0.047 0.000 0.864 101 D CB 0.068 40.884 40.800 0.027 0.000 0.933 101 D HN 0.817 nan 8.370 nan 0.000 0.499 102 G N 0.042 108.848 108.800 0.011 0.000 2.848 102 G HA2 -0.042 3.882 3.960 -0.059 0.000 0.208 102 G HA3 -0.042 3.882 3.960 -0.059 0.000 0.208 102 G C 0.520 175.379 174.900 -0.067 0.000 1.152 102 G CA 0.087 45.167 45.100 -0.032 0.000 0.789 102 G HN 0.378 nan 8.290 nan 0.000 0.531 103 Q N -3.547 116.221 119.800 -0.053 0.000 2.590 103 Q HA 0.598 4.902 4.340 -0.059 0.000 0.295 103 Q C 0.098 175.983 176.000 -0.192 0.000 0.973 103 Q CA -0.487 55.199 55.803 -0.195 0.000 0.768 103 Q CB 1.426 30.088 28.738 -0.127 0.000 1.479 103 Q HN 0.380 nan 8.270 nan 0.000 0.419 104 G N 0.478 108.937 108.800 -0.569 0.000 3.211 104 G HA2 -0.159 3.766 3.960 -0.059 0.000 0.202 104 G HA3 -0.159 3.766 3.960 -0.059 0.000 0.202 104 G C 0.029 174.786 174.900 -0.238 0.000 1.035 104 G CA 0.070 44.981 45.100 -0.315 0.000 0.846 104 G HN 1.137 nan 8.290 nan 0.000 0.464 105 S N 0.979 116.587 115.700 -0.153 0.000 2.585 105 S HA 0.735 5.169 4.470 -0.059 0.000 0.273 105 S C 1.468 176.080 174.600 0.020 0.000 1.339 105 S CA 0.742 59.023 58.200 0.136 0.000 1.028 105 S CB 1.918 65.354 63.200 0.393 0.000 0.906 105 S HN 1.519 nan 8.310 nan 0.000 0.528 106 A N 1.524 124.451 122.820 0.179 0.000 1.850 106 A HA 0.198 4.483 4.320 -0.059 0.000 0.212 106 A C 0.713 178.290 177.584 -0.012 0.000 1.208 106 A CA 0.503 52.594 52.037 0.090 0.000 0.609 106 A CB -1.245 17.760 19.000 0.008 0.000 0.860 106 A HN 0.937 nan 8.150 nan 0.000 0.448 107 H N 0.119 119.300 119.070 0.184 0.000 2.690 107 H HA 0.434 4.954 4.556 -0.059 0.000 0.365 107 H C 0.484 175.969 175.328 0.262 0.000 1.142 107 H CA 1.044 57.215 56.048 0.204 0.000 1.417 107 H CB 0.682 30.603 29.762 0.264 0.000 1.446 107 H HN 0.449 nan 8.280 nan 0.000 0.599 108 T N -1.136 113.533 114.554 0.192 0.000 2.916 108 T HA 0.624 4.939 4.350 -0.059 0.000 0.292 108 T C -0.848 173.811 174.700 -0.067 0.000 1.055 108 T CA -1.020 61.084 62.100 0.007 0.000 1.009 108 T CB 1.241 70.065 68.868 -0.074 0.000 1.118 108 T HN 0.281 nan 8.240 nan 0.000 0.497 109 V N 2.358 122.173 119.914 -0.164 0.000 2.376 109 V HA 0.362 4.447 4.120 -0.059 0.000 0.287 109 V C -0.512 175.485 176.094 -0.162 0.000 1.015 109 V CA -0.629 61.554 62.300 -0.195 0.000 0.834 109 V CB 0.819 32.557 31.823 -0.142 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 4.779 125.087 120.400 -0.154 0.000 2.701 110 D HA -0.181 4.424 4.640 -0.059 0.000 0.235 110 D C 1.090 177.335 176.300 -0.091 0.000 1.155 110 D CA 0.957 54.902 54.000 -0.093 0.000 0.649 110 D CB -0.453 40.315 40.800 -0.053 0.000 1.050 110 D HN 0.808 nan 8.370 nan 0.000 0.425 111 K N -2.718 117.619 120.400 -0.105 0.000 3.529 111 K HA -0.261 4.024 4.320 -0.059 0.000 0.313 111 K C 0.558 177.073 176.600 -0.141 0.000 1.316 111 K CA 1.241 57.467 56.287 -0.102 0.000 0.988 111 K CB -1.230 31.226 32.500 -0.074 0.000 1.252 111 K HN 0.545 nan 8.250 nan 0.000 0.438 112 K N 2.340 122.625 120.400 -0.191 0.000 2.339 112 K HA 0.140 4.425 4.320 -0.059 0.000 0.286 112 K C -0.315 176.064 176.600 -0.369 0.000 1.050 112 K CA 0.127 56.237 56.287 -0.296 0.000 0.956 112 K CB 0.501 32.776 32.500 -0.375 0.000 0.990 112 K HN 0.001 nan 8.250 nan 0.000 0.475 113 K N 3.087 123.276 120.400 -0.351 0.000 2.130 113 K HA 0.216 4.501 4.320 -0.059 0.000 0.268 113 K C -0.874 175.496 176.600 -0.383 0.000 0.983 113 K CA -0.579 55.522 56.287 -0.310 0.000 0.893 113 K CB 0.919 33.248 32.500 -0.286 0.000 1.066 113 K HN 0.376 nan 8.250 nan 0.000 0.450 114 Y N -0.262 119.943 120.300 -0.159 0.000 2.545 114 Y HA 0.254 4.769 4.550 -0.060 0.000 0.324 114 Y C 1.262 177.159 175.900 -0.005 0.000 1.220 114 Y CA -0.254 57.810 58.100 -0.060 0.000 1.290 114 Y CB 1.186 39.660 38.460 0.024 0.000 1.355 114 Y HN 0.716 nan 8.280 nan 0.000 0.516 115 A N 0.514 123.482 122.820 0.248 0.000 2.014 115 A HA 0.435 4.720 4.320 -0.059 0.000 0.218 115 A C 0.694 178.427 177.584 0.249 0.000 1.163 115 A CA 1.468 53.609 52.037 0.174 0.000 0.652 115 A CB -0.489 18.590 19.000 0.132 0.000 0.808 115 A HN 0.719 nan 8.150 nan 0.000 0.449 116 A N -1.547 121.470 122.820 0.328 0.000 2.564 116 A HA 0.664 4.949 4.320 -0.059 0.000 0.291 116 A C -1.086 176.763 177.584 0.441 0.000 1.102 116 A CA -0.270 52.026 52.037 0.431 0.000 0.660 116 A CB 0.748 20.046 19.000 0.496 0.000 1.283 116 A HN 0.199 nan 8.150 nan 0.000 0.430 117 E N 0.227 120.694 120.200 0.445 0.000 2.274 117 E HA 0.478 4.793 4.350 -0.059 0.000 0.269 117 E C -1.954 174.735 176.600 0.149 0.000 0.891 117 E CA -0.657 55.911 56.400 0.280 0.000 0.784 117 E CB 1.613 31.462 29.700 0.247 0.000 1.225 117 E HN 0.719 nan 8.360 nan 0.000 0.412 118 L N 4.938 126.175 121.223 0.022 0.000 2.305 118 L HA 0.359 4.663 4.340 -0.059 0.000 0.281 118 L C -1.317 175.460 176.870 -0.156 0.000 1.085 118 L CA 0.073 54.720 54.840 -0.322 0.000 0.813 118 L CB 0.646 42.504 42.059 -0.335 0.000 1.157 118 L HN 0.610 nan 8.230 nan 0.000 0.436 119 H N 5.742 124.649 119.070 -0.273 0.000 2.638 119 H HA 0.439 4.959 4.556 -0.059 0.000 0.317 119 H C -0.967 174.227 175.328 -0.224 0.000 1.006 119 H CA -0.906 55.033 56.048 -0.181 0.000 1.222 119 H CB 1.135 30.846 29.762 -0.085 0.000 1.419 119 H HN 0.491 nan 8.280 nan 0.000 0.489 120 L N 4.590 125.837 121.223 0.040 0.000 2.255 120 L HA 0.252 4.557 4.340 -0.059 0.000 0.289 120 L C -0.352 176.509 176.870 -0.014 0.000 1.046 120 L CA -0.685 54.163 54.840 0.014 0.000 0.816 120 L CB 0.961 43.060 42.059 0.067 0.000 1.197 120 L HN 0.362 nan 8.230 nan 0.000 0.427 121 V N 2.868 122.742 119.914 -0.067 0.000 2.407 121 V HA 0.335 4.420 4.120 -0.059 0.000 0.278 121 V C -0.411 175.645 176.094 -0.063 0.000 1.037 121 V CA -0.600 61.716 62.300 0.028 0.000 0.900 121 V CB 0.723 32.647 31.823 0.169 0.000 0.983 121 V HN 0.626 nan 8.190 nan 0.000 0.459 122 H N 3.515 122.676 119.070 0.151 0.000 2.690 122 H HA 0.626 5.148 4.556 -0.056 0.000 0.368 122 H C -0.674 174.901 175.328 0.412 0.000 1.150 122 H CA -0.796 55.377 56.048 0.209 0.000 1.174 122 H CB 1.453 31.285 29.762 0.116 0.000 1.684 122 H HN 0.793 nan 8.280 nan 0.000 0.538 123 W N 1.486 123.026 121.300 0.401 0.000 2.666 123 W HA 0.433 5.057 4.660 -0.059 0.000 0.334 123 W C -0.752 175.809 176.519 0.070 0.000 1.051 123 W CA -0.895 56.623 57.345 0.288 0.000 1.224 123 W CB 1.052 30.696 29.460 0.306 0.000 1.405 123 W HN 0.455 nan 8.180 nan 0.000 0.513 124 N N 3.326 122.080 118.700 0.090 0.000 2.427 124 N HA -0.000 4.704 4.740 -0.059 0.000 0.269 124 N C 0.627 176.053 175.510 -0.140 0.000 1.235 124 N CA 0.544 53.294 53.050 -0.500 0.000 0.934 124 N CB 0.887 39.114 38.487 -0.434 0.000 1.121 124 N HN 0.544 nan 8.380 nan 0.000 0.480 128 Y N 1.975 122.327 120.300 0.087 0.000 2.490 128 Y HA 0.326 4.841 4.550 -0.059 0.000 0.281 128 Y C 1.901 177.857 175.900 0.094 0.000 1.174 128 Y CA 0.781 58.925 58.100 0.074 0.000 1.295 128 Y CB 0.573 39.053 38.460 0.034 0.000 1.062 128 Y HN 0.494 nan 8.280 nan 0.000 0.522 129 G N 0.584 109.569 108.800 0.307 0.000 2.507 129 G HA2 -0.373 3.551 3.960 -0.059 0.000 0.240 129 G HA3 -0.373 3.551 3.960 -0.059 0.000 0.240 129 G C -0.024 174.929 174.900 0.088 0.000 1.119 129 G CA 0.828 46.069 45.100 0.236 0.000 0.664 129 G HN 0.549 nan 8.290 nan 0.000 0.516 130 D N -2.204 118.058 120.400 -0.230 0.000 2.596 130 D HA 0.580 5.184 4.640 -0.059 0.000 0.262 130 D C 0.575 176.326 176.300 -0.915 0.000 1.210 130 D CA -0.349 53.232 54.000 -0.698 0.000 0.873 130 D CB 0.072 40.690 40.800 -0.304 0.000 1.408 130 D HN 0.224 nan 8.370 nan 0.000 0.441 131 F N 0.917 120.129 119.950 -1.231 0.000 2.134 131 F HA 0.100 4.594 4.527 -0.055 0.000 0.299 131 F C 2.156 177.727 175.800 -0.381 0.000 1.097 131 F CA 2.295 59.764 58.000 -0.884 0.000 1.264 131 F CB -0.407 38.172 39.000 -0.702 0.000 1.001 131 F HN 0.518 nan 8.300 nan 0.000 0.479 132 G N 0.265 108.920 108.800 -0.241 0.000 2.432 132 G HA2 -0.213 3.712 3.960 -0.059 0.000 0.219 132 G HA3 -0.213 3.712 3.960 -0.059 0.000 0.219 132 G C 1.713 176.458 174.900 -0.258 0.000 1.135 132 G CA 0.622 45.599 45.100 -0.205 0.000 0.767 132 G HN 0.175 nan 8.290 nan 0.000 0.550 133 K N 0.821 121.079 120.400 -0.237 0.000 2.116 133 K HA 0.224 4.509 4.320 -0.059 0.000 0.203 133 K C 2.833 179.255 176.600 -0.296 0.000 1.052 133 K CA 0.956 57.127 56.287 -0.193 0.000 0.952 133 K CB -0.752 31.698 32.500 -0.084 0.000 0.729 133 K HN 0.226 nan 8.250 nan 0.000 0.446 134 A N 1.536 124.186 122.820 -0.284 0.000 1.940 134 A HA -0.137 4.148 4.320 -0.059 0.000 0.219 134 A C 2.243 179.597 177.584 -0.383 0.000 1.176 134 A CA 1.974 53.847 52.037 -0.274 0.000 0.631 134 A CB -0.868 18.145 19.000 0.021 0.000 0.814 134 A HN 0.153 nan 8.150 nan 0.000 0.446 135 V N -3.078 116.547 119.914 -0.483 0.000 3.078 135 V HA -0.146 3.939 4.120 -0.059 0.000 0.265 135 V C 1.587 177.519 176.094 -0.271 0.000 1.122 135 V CA 1.869 63.930 62.300 -0.398 0.000 1.141 135 V CB -0.745 30.801 31.823 -0.461 0.000 0.735 135 V HN 0.485 nan 8.190 nan 0.000 0.498 136 Q N 0.159 119.789 119.800 -0.284 0.000 2.403 136 Q HA 0.251 4.555 4.340 -0.059 0.000 0.203 136 Q C 0.212 176.062 176.000 -0.250 0.000 0.932 136 Q CA 0.396 56.065 55.803 -0.224 0.000 0.945 136 Q CB 0.321 28.939 28.738 -0.200 0.000 1.045 136 Q HN 0.714 nan 8.270 nan 0.000 0.511 137 Q N -0.090 119.512 119.800 -0.330 0.000 2.345 137 Q HA 0.276 4.581 4.340 -0.059 0.000 0.268 137 Q C -1.833 174.068 176.000 -0.165 0.000 1.054 137 Q CA -2.001 53.602 55.803 -0.335 0.000 0.835 137 Q CB 1.647 29.905 28.738 -0.800 0.000 1.339 137 Q HN -0.113 nan 8.270 nan 0.000 0.447 138 P HA -0.121 nan 4.420 nan 0.000 0.220 138 P C 0.235 177.554 177.300 0.030 0.000 1.148 138 P CA 1.312 64.406 63.100 -0.010 0.000 0.803 138 P CB 0.338 32.047 31.700 0.014 0.000 0.782 139 D N -1.597 118.852 120.400 0.082 0.000 2.670 139 D HA 0.143 4.748 4.640 -0.059 0.000 0.255 139 D C 1.530 178.001 176.300 0.284 0.000 1.286 139 D CA -0.429 53.678 54.000 0.177 0.000 0.830 139 D CB -0.909 40.017 40.800 0.210 0.000 1.065 139 D HN 0.025 nan 8.370 nan 0.000 0.486 140 G N 0.251 109.136 108.800 0.141 0.000 2.421 140 G HA2 0.104 4.029 3.960 -0.059 0.000 0.217 140 G HA3 0.104 4.029 3.960 -0.059 0.000 0.217 140 G C 0.664 175.730 174.900 0.276 0.000 1.143 140 G CA 0.293 45.482 45.100 0.148 0.000 0.784 140 G HN 0.284 nan 8.290 nan 0.000 0.541 141 L N -0.251 121.106 121.223 0.223 0.000 2.354 141 L HA 0.729 5.034 4.340 -0.059 0.000 0.264 141 L C -0.710 176.205 176.870 0.074 0.000 1.008 141 L CA -1.130 53.853 54.840 0.239 0.000 0.819 141 L CB 2.439 44.538 42.059 0.067 0.000 1.339 141 L HN 0.033 nan 8.230 nan 0.000 0.420 142 A N 2.123 124.930 122.820 -0.020 0.000 2.335 142 A HA 0.739 5.024 4.320 -0.059 0.000 0.304 142 A C -1.029 176.389 177.584 -0.277 0.000 1.118 142 A CA -0.441 51.359 52.037 -0.394 0.000 0.757 142 A CB 1.432 19.913 19.000 -0.865 0.000 1.188 142 A HN 0.342 nan 8.150 nan 0.000 0.460 143 V N 3.398 122.997 119.914 -0.526 0.000 2.448 143 V HA 0.379 4.464 4.120 -0.059 0.000 0.295 143 V C -0.454 175.439 176.094 -0.335 0.000 1.025 143 V CA -0.567 61.430 62.300 -0.505 0.000 0.859 143 V CB 1.384 32.550 31.823 -1.094 0.000 0.988 143 V HN 0.816 nan 8.190 nan 0.000 0.431 144 L N 4.659 125.841 121.223 -0.069 0.000 2.290 144 L HA 0.772 5.077 4.340 -0.059 0.000 0.284 144 L C 0.632 177.562 176.870 0.101 0.000 1.078 144 L CA 0.555 55.389 54.840 -0.010 0.000 0.815 144 L CB 0.939 43.013 42.059 0.025 0.000 1.162 144 L HN 0.758 nan 8.230 nan 0.000 0.435 145 G N 6.227 115.120 108.800 0.156 0.000 2.372 145 G HA2 0.648 4.573 3.960 -0.059 0.000 0.323 145 G HA3 0.648 4.573 3.960 -0.059 0.000 0.323 145 G C -0.995 173.850 174.900 -0.092 0.000 1.152 145 G CA -0.433 44.781 45.100 0.191 0.000 0.906 145 G HN 0.565 nan 8.290 nan 0.000 0.460 146 I N 1.499 121.990 120.570 -0.132 0.000 2.498 146 I HA 0.345 4.480 4.170 -0.059 0.000 0.290 146 I C -0.787 175.204 176.117 -0.209 0.000 1.032 146 I CA -0.676 60.518 61.300 -0.177 0.000 1.073 146 I CB 2.111 40.083 38.000 -0.047 0.000 1.251 146 I HN 0.243 nan 8.210 nan 0.000 0.426 147 F N 5.657 125.578 119.950 -0.050 0.000 2.382 147 F HA 0.441 4.933 4.527 -0.059 0.000 0.331 147 F C -0.036 175.701 175.800 -0.105 0.000 1.121 147 F CA -0.385 57.502 58.000 -0.189 0.000 1.183 147 F CB 0.733 39.232 39.000 -0.836 0.000 1.207 147 F HN 0.153 nan 8.300 nan 0.000 0.555 148 L N 2.755 124.115 121.223 0.228 0.000 2.362 148 L HA 0.453 4.758 4.340 -0.059 0.000 0.275 148 L C -0.442 176.569 176.870 0.234 0.000 0.998 148 L CA -0.652 54.308 54.840 0.200 0.000 0.820 148 L CB 1.818 44.017 42.059 0.233 0.000 1.270 148 L HN 0.585 nan 8.230 nan 0.000 0.415 149 K N 1.822 122.340 120.400 0.197 0.000 2.281 149 K HA 0.797 5.081 4.320 -0.059 0.000 0.242 149 K C -1.141 175.522 176.600 0.106 0.000 0.971 149 K CA -0.946 55.472 56.287 0.219 0.000 0.834 149 K CB 1.986 34.635 32.500 0.249 0.000 1.181 149 K HN 0.162 nan 8.250 nan 0.000 0.435 150 V N 1.681 121.638 119.914 0.072 0.000 2.461 150 V HA 0.455 4.540 4.120 -0.059 0.000 0.275 150 V C 0.542 176.650 176.094 0.024 0.000 1.047 150 V CA 0.635 62.949 62.300 0.024 0.000 0.955 150 V CB 0.307 32.134 31.823 0.007 0.000 0.988 150 V HN 1.097 nan 8.190 nan 0.000 0.471 151 G N 3.675 112.483 108.800 0.013 0.000 3.078 151 G HA2 0.270 4.194 3.960 -0.059 0.000 0.131 151 G HA3 0.270 4.194 3.960 -0.059 0.000 0.131 151 G C -0.328 174.574 174.900 0.004 0.000 1.219 151 G CA -0.078 45.030 45.100 0.014 0.000 1.319 151 G HN 0.568 nan 8.290 nan 0.000 0.653 152 S N 0.637 116.342 115.700 0.009 0.000 2.603 152 S HA 0.630 5.065 4.470 -0.059 0.000 0.268 152 S C 0.626 175.227 174.600 0.002 0.000 1.317 152 S CA 0.175 58.378 58.200 0.005 0.000 1.012 152 S CB 1.383 64.589 63.200 0.010 0.000 0.926 152 S HN 1.239 nan 8.310 nan 0.000 0.539 153 A N 1.342 124.161 122.820 -0.002 0.000 2.445 153 A HA 0.398 4.683 4.320 -0.059 0.000 0.242 153 A C 0.188 177.782 177.584 0.016 0.000 1.075 153 A CA -0.128 51.907 52.037 -0.003 0.000 0.777 153 A CB -0.040 18.959 19.000 -0.001 0.000 1.013 153 A HN 0.596 nan 8.150 nan 0.000 0.493 154 K N 2.750 123.165 120.400 0.025 0.000 2.347 154 K HA 0.447 4.732 4.320 -0.059 0.000 0.262 154 K C -2.308 174.334 176.600 0.070 0.000 1.052 154 K CA -2.127 54.191 56.287 0.053 0.000 0.946 154 K CB 1.073 33.618 32.500 0.076 0.000 1.220 154 K HN 0.294 nan 8.250 nan 0.000 0.450 155 P HA -0.171 nan 4.420 nan 0.000 0.215 155 P C 0.938 178.301 177.300 0.105 0.000 1.163 155 P CA 1.458 64.598 63.100 0.067 0.000 0.894 155 P CB 0.209 31.937 31.700 0.045 0.000 0.791 156 G N -0.887 107.981 108.800 0.113 0.000 2.501 156 G HA2 -0.217 3.708 3.960 -0.059 0.000 0.220 156 G HA3 -0.217 3.708 3.960 -0.059 0.000 0.220 156 G C 1.321 176.421 174.900 0.333 0.000 1.114 156 G CA 0.312 45.506 45.100 0.156 0.000 0.757 156 G HN 0.232 nan 8.290 nan 0.000 0.559 157 L N -0.415 120.981 121.223 0.288 0.000 2.477 157 L HA 0.305 4.610 4.340 -0.059 0.000 0.220 157 L C 2.521 179.559 176.870 0.281 0.000 1.106 157 L CA 1.001 56.049 54.840 0.346 0.000 0.851 157 L CB -0.038 42.164 42.059 0.237 0.000 0.994 157 L HN 0.185 nan 8.230 nan 0.000 0.462 158 Q N 0.238 120.163 119.800 0.207 0.000 2.152 158 Q HA -0.262 4.043 4.340 -0.059 0.000 0.206 158 Q C 2.128 178.239 176.000 0.185 0.000 0.985 158 Q CA 1.940 57.832 55.803 0.148 0.000 0.863 158 Q CB -0.078 28.719 28.738 0.098 0.000 0.904 158 Q HN 0.426 nan 8.270 nan 0.000 0.422 159 K N -1.272 119.301 120.400 0.289 0.000 2.152 159 K HA -0.113 4.171 4.320 -0.059 0.000 0.206 159 K C 1.855 178.662 176.600 0.344 0.000 1.048 159 K CA 1.339 57.827 56.287 0.335 0.000 0.933 159 K CB -0.006 32.767 32.500 0.456 0.000 0.721 159 K HN 0.074 nan 8.250 nan 0.000 0.447 160 V N 0.189 120.267 119.914 0.274 0.000 2.323 160 V HA -0.191 3.893 4.120 -0.059 0.000 0.244 160 V C 2.115 178.152 176.094 -0.095 0.000 1.041 160 V CA 1.287 63.587 62.300 0.001 0.000 1.025 160 V CB -0.156 31.708 31.823 0.068 0.000 0.656 160 V HN 0.068 nan 8.190 nan 0.000 0.451 161 V N 0.362 120.285 119.914 0.015 0.000 2.332 161 V HA -0.297 3.788 4.120 -0.059 0.000 0.248 161 V C 2.272 178.323 176.094 -0.071 0.000 1.055 161 V CA 2.313 64.594 62.300 -0.031 0.000 1.038 161 V CB -0.711 31.114 31.823 0.003 0.000 0.651 161 V HN 0.552 nan 8.190 nan 0.000 0.450 162 D N -0.645 119.747 120.400 -0.014 0.000 2.218 162 D HA -0.109 4.496 4.640 -0.059 0.000 0.204 162 D C 1.913 178.190 176.300 -0.040 0.000 0.976 162 D CA 1.077 55.070 54.000 -0.011 0.000 0.853 162 D CB -0.044 40.780 40.800 0.040 0.000 0.939 162 D HN 0.361 nan 8.370 nan 0.000 0.481 163 V N 0.501 120.373 119.914 -0.070 0.000 3.406 163 V HA 0.000 4.085 4.120 -0.059 0.000 0.263 163 V C 2.082 178.045 176.094 -0.219 0.000 1.172 163 V CA 0.310 62.546 62.300 -0.107 0.000 1.140 163 V CB -0.153 31.632 31.823 -0.064 0.000 0.784 163 V HN 0.143 nan 8.190 nan 0.000 0.467 164 L N -0.394 120.651 121.223 -0.296 0.000 2.042 164 L HA -0.196 4.109 4.340 -0.059 0.000 0.210 164 L C 2.347 179.084 176.870 -0.222 0.000 1.076 164 L CA 1.949 56.572 54.840 -0.361 0.000 0.749 164 L CB -0.797 41.004 42.059 -0.431 0.000 0.893 164 L HN 0.321 nan 8.230 nan 0.000 0.432 165 D N -0.234 120.076 120.400 -0.150 0.000 2.190 165 D HA -0.176 4.429 4.640 -0.059 0.000 0.200 165 D C 2.305 178.551 176.300 -0.091 0.000 0.992 165 D CA 1.776 55.716 54.000 -0.100 0.000 0.854 165 D CB 0.050 40.809 40.800 -0.069 0.000 0.936 165 D HN 0.366 nan 8.370 nan 0.000 0.462 166 S N 0.023 115.664 115.700 -0.099 0.000 2.562 166 S HA -0.042 4.393 4.470 -0.059 0.000 0.221 166 S C 1.409 175.954 174.600 -0.092 0.000 0.975 166 S CA -0.108 58.044 58.200 -0.080 0.000 0.918 166 S CB -0.379 62.784 63.200 -0.063 0.000 0.772 166 S HN 0.418 nan 8.310 nan 0.000 0.531 167 I N -2.572 117.921 120.570 -0.127 0.000 3.241 167 I HA 0.514 4.649 4.170 -0.059 0.000 0.333 167 I C 1.007 177.062 176.117 -0.104 0.000 1.534 167 I CA -0.755 60.475 61.300 -0.117 0.000 0.979 167 I CB 0.360 38.267 38.000 -0.155 0.000 1.497 167 I HN -0.057 nan 8.210 nan 0.000 0.530 168 K N 1.744 122.092 120.400 -0.087 0.000 2.113 168 K HA -0.092 4.193 4.320 -0.059 0.000 0.208 168 K C 0.873 177.448 176.600 -0.041 0.000 1.047 168 K CA 1.967 58.213 56.287 -0.068 0.000 0.928 168 K CB 0.069 32.538 32.500 -0.051 0.000 0.716 168 K HN 0.727 nan 8.250 nan 0.000 0.446 169 T N -2.138 112.395 114.554 -0.034 0.000 2.942 169 T HA 0.238 4.553 4.350 -0.059 0.000 0.289 169 T C -0.683 174.003 174.700 -0.023 0.000 1.044 169 T CA -1.123 60.966 62.100 -0.018 0.000 1.023 169 T CB 1.768 70.629 68.868 -0.012 0.000 1.123 169 T HN 0.060 nan 8.240 nan 0.000 0.512 170 K N 0.225 120.614 120.400 -0.019 0.000 2.491 170 K HA 0.297 4.582 4.320 -0.059 0.000 0.279 170 K C 1.385 177.960 176.600 -0.043 0.000 1.026 170 K CA 1.397 57.659 56.287 -0.041 0.000 1.070 170 K CB -0.645 31.822 32.500 -0.055 0.000 0.887 170 K HN 1.153 nan 8.250 nan 0.000 0.481 171 G N 3.301 112.073 108.800 -0.047 0.000 2.234 171 G HA2 -0.252 3.672 3.960 -0.059 0.000 0.235 171 G HA3 -0.252 3.672 3.960 -0.059 0.000 0.235 171 G C -0.203 174.676 174.900 -0.035 0.000 0.997 171 G CA -0.013 45.064 45.100 -0.039 0.000 0.623 171 G HN 0.603 nan 8.290 nan 0.000 0.514 172 K N 1.386 121.764 120.400 -0.037 0.000 2.270 172 K HA 0.533 4.818 4.320 -0.059 0.000 0.276 172 K C 0.384 176.955 176.600 -0.049 0.000 1.023 172 K CA 0.654 56.917 56.287 -0.041 0.000 0.955 172 K CB 1.061 33.533 32.500 -0.047 0.000 0.975 172 K HN 0.555 nan 8.250 nan 0.000 0.471 173 S N 0.134 115.806 115.700 -0.047 0.000 2.588 173 S HA 0.827 5.262 4.470 -0.059 0.000 0.275 173 S C -1.361 173.211 174.600 -0.047 0.000 1.130 173 S CA -1.060 57.108 58.200 -0.053 0.000 0.855 173 S CB 2.165 65.340 63.200 -0.042 0.000 1.116 173 S HN 0.638 nan 8.310 nan 0.000 0.472 174 A N 1.113 123.905 122.820 -0.047 0.000 2.520 174 A HA 0.669 4.954 4.320 -0.059 0.000 0.298 174 A C -1.230 176.371 177.584 0.028 0.000 1.051 174 A CA -0.809 51.218 52.037 -0.016 0.000 0.690 174 A CB 0.939 19.924 19.000 -0.025 0.000 1.281 174 A HN 0.800 nan 8.150 nan 0.000 0.402 175 D N 0.516 120.940 120.400 0.040 0.000 2.488 175 D HA 0.260 4.865 4.640 -0.059 0.000 0.238 175 D C -1.061 175.329 176.300 0.149 0.000 1.138 175 D CA 1.485 55.517 54.000 0.054 0.000 0.873 175 D CB 0.545 41.356 40.800 0.019 0.000 1.183 175 D HN 0.372 nan 8.370 nan 0.000 0.458 176 F N 1.699 121.598 119.950 -0.086 0.000 2.946 176 F HA 0.064 4.562 4.527 -0.048 0.000 0.375 176 F C -0.213 175.538 175.800 -0.080 0.000 1.320 176 F CA -0.511 57.436 58.000 -0.089 0.000 1.181 176 F CB 0.438 39.351 39.000 -0.145 0.000 2.051 176 F HN 0.101 nan 8.300 nan 0.000 0.622 177 T N -1.191 113.220 114.554 -0.239 0.000 2.918 177 T HA 0.373 4.688 4.350 -0.059 0.000 0.283 177 T C 0.401 174.966 174.700 -0.225 0.000 1.001 177 T CA -0.165 61.823 62.100 -0.187 0.000 1.041 177 T CB 1.305 70.116 68.868 -0.096 0.000 1.028 177 T HN 0.482 nan 8.240 nan 0.000 0.511 178 N N -1.351 117.274 118.700 -0.126 0.000 2.747 178 N HA -0.179 4.526 4.740 -0.059 0.000 0.249 178 N C -0.975 174.493 175.510 -0.070 0.000 1.107 178 N CA 0.536 53.538 53.050 -0.081 0.000 0.707 178 N CB -1.907 36.536 38.487 -0.075 0.000 1.054 178 N HN 0.648 nan 8.380 nan 0.000 0.555 179 F N 1.456 121.282 119.950 -0.207 0.000 2.394 179 F HA 0.395 4.892 4.527 -0.050 0.000 0.340 179 F C 0.262 176.142 175.800 0.132 0.000 1.105 179 F CA -1.045 56.908 58.000 -0.079 0.000 1.124 179 F CB 0.863 39.842 39.000 -0.036 0.000 1.145 179 F HN -0.021 nan 8.300 nan 0.000 0.505 180 D N 7.949 127.926 120.400 -0.706 0.000 2.392 180 D HA 0.315 4.920 4.640 -0.059 0.000 0.228 180 D C -1.896 174.131 176.300 -0.455 0.000 1.074 180 D CA -2.554 51.236 54.000 -0.350 0.000 0.838 180 D CB 1.778 42.442 40.800 -0.228 0.000 1.067 180 D HN 0.257 nan 8.370 nan 0.000 0.511 181 P HA -0.031 nan 4.420 nan 0.000 0.234 181 P C 0.983 178.329 177.300 0.076 0.000 1.167 181 P CA 0.361 63.513 63.100 0.085 0.000 0.763 181 P CB 0.397 32.073 31.700 -0.041 0.000 0.835 182 R N -0.198 120.352 120.500 0.084 0.000 2.189 182 R HA 0.011 4.316 4.340 -0.059 0.000 0.223 182 R C 2.413 178.727 176.300 0.023 0.000 1.092 182 R CA 1.217 57.374 56.100 0.096 0.000 0.989 182 R CB -0.953 29.387 30.300 0.067 0.000 0.876 182 R HN 0.228 nan 8.270 nan 0.000 0.457 183 G N 0.463 109.242 108.800 -0.036 0.000 2.776 183 G HA2 -0.099 3.826 3.960 -0.059 0.000 0.209 183 G HA3 -0.099 3.826 3.960 -0.059 0.000 0.209 183 G C 1.145 176.077 174.900 0.053 0.000 1.145 183 G CA 0.151 45.245 45.100 -0.010 0.000 0.791 183 G HN 0.178 nan 8.290 nan 0.000 0.530 184 L N -0.091 121.170 121.223 0.063 0.000 2.640 184 L HA 0.378 4.683 4.340 -0.059 0.000 0.230 184 L C 0.566 177.461 176.870 0.042 0.000 1.123 184 L CA -0.244 54.640 54.840 0.073 0.000 0.900 184 L CB 0.025 42.095 42.059 0.018 0.000 1.146 184 L HN 0.036 nan 8.230 nan 0.000 0.484 185 L N 1.725 122.968 121.223 0.033 0.000 2.371 185 L HA 0.320 4.625 4.340 -0.059 0.000 0.272 185 L C -1.760 175.115 176.870 0.008 0.000 1.124 185 L CA -1.873 52.975 54.840 0.013 0.000 0.816 185 L CB 0.211 42.268 42.059 -0.003 0.000 1.129 185 L HN -0.129 nan 8.230 nan 0.000 0.448 186 P HA 0.028 nan 4.420 nan 0.000 0.277 186 P C 0.256 177.545 177.300 -0.017 0.000 1.276 186 P CA -0.382 62.716 63.100 -0.003 0.000 0.788 186 P CB 0.873 32.568 31.700 -0.008 0.000 1.114 187 E N -0.296 119.891 120.200 -0.021 0.000 2.047 187 E HA -0.083 4.232 4.350 -0.059 0.000 0.191 187 E C 0.512 177.087 176.600 -0.042 0.000 0.987 187 E CA 0.678 57.060 56.400 -0.029 0.000 0.799 187 E CB -0.052 29.632 29.700 -0.027 0.000 0.752 187 E HN 0.379 nan 8.360 nan 0.000 0.449 188 S N -0.380 115.286 115.700 -0.056 0.000 2.554 188 S HA 0.265 4.699 4.470 -0.059 0.000 0.278 188 S C 0.421 174.980 174.600 -0.069 0.000 1.242 188 S CA -0.662 57.493 58.200 -0.075 0.000 1.051 188 S CB 1.003 64.132 63.200 -0.119 0.000 0.986 188 S HN 0.298 nan 8.310 nan 0.000 0.502 189 L N 2.802 123.995 121.223 -0.050 0.000 2.818 189 L HA 0.315 4.620 4.340 -0.059 0.000 0.243 189 L C -0.213 176.697 176.870 0.067 0.000 1.185 189 L CA -0.298 54.536 54.840 -0.010 0.000 0.988 189 L CB -0.089 41.959 42.059 -0.017 0.000 1.292 189 L HN 0.531 nan 8.230 nan 0.000 0.519 190 D N 1.346 121.716 120.400 -0.049 0.000 2.455 190 D HA 0.213 4.818 4.640 -0.059 0.000 0.241 190 D C -0.412 175.839 176.300 -0.080 0.000 1.138 190 D CA 0.732 54.654 54.000 -0.131 0.000 0.877 190 D CB 0.625 41.140 40.800 -0.475 0.000 1.187 190 D HN 0.140 nan 8.370 nan 0.000 0.451 191 Y N -1.002 119.269 120.300 -0.049 0.000 2.655 191 Y HA 0.636 5.151 4.550 -0.058 0.000 0.336 191 Y C -1.268 174.625 175.900 -0.012 0.000 1.154 191 Y CA -1.478 56.581 58.100 -0.068 0.000 1.055 191 Y CB 1.048 39.511 38.460 0.005 0.000 1.295 191 Y HN 0.222 nan 8.280 nan 0.000 0.465 192 W N 0.680 122.229 121.300 0.415 0.000 2.639 192 W HA 0.620 5.244 4.660 -0.060 0.000 0.347 192 W C -0.745 176.017 176.519 0.405 0.000 1.067 192 W CA -0.759 56.766 57.345 0.300 0.000 1.218 192 W CB 2.272 31.882 29.460 0.250 0.000 1.393 192 W HN 0.689 nan 8.180 nan 0.000 0.557 193 T N 2.384 117.293 114.554 0.591 0.000 2.912 193 T HA 0.642 4.956 4.350 -0.059 0.000 0.299 193 T C -1.667 173.294 174.700 0.434 0.000 1.052 193 T CA -0.238 62.131 62.100 0.449 0.000 0.996 193 T CB 1.276 70.370 68.868 0.376 0.000 1.070 193 T HN 0.330 nan 8.240 nan 0.000 0.465 194 Y N 2.125 122.563 120.300 0.230 0.000 2.624 194 Y HA 0.779 5.293 4.550 -0.059 0.000 0.334 194 Y C -3.258 172.770 175.900 0.213 0.000 1.155 194 Y CA -2.632 55.579 58.100 0.185 0.000 1.046 194 Y CB 0.695 39.246 38.460 0.153 0.000 1.316 194 Y HN 0.390 nan 8.280 nan 0.000 0.457 195 P HA 0.534 nan 4.420 nan 0.000 0.286 195 P C -0.410 176.956 177.300 0.110 0.000 1.269 195 P CA 0.385 63.514 63.100 0.048 0.000 0.787 195 P CB 1.835 33.597 31.700 0.103 0.000 0.920 196 G N 1.480 110.336 108.800 0.092 0.000 2.896 196 G HA2 0.641 4.566 3.960 -0.059 0.000 0.247 196 G HA3 0.641 4.566 3.960 -0.059 0.000 0.247 196 G C -1.055 173.997 174.900 0.254 0.000 1.187 196 G CA -0.348 44.914 45.100 0.270 0.000 0.837 196 G HN 0.654 nan 8.290 nan 0.000 0.559 197 S N -1.490 114.435 115.700 0.374 0.000 2.732 197 S HA 0.739 5.174 4.470 -0.059 0.000 0.293 197 S C -0.516 174.309 174.600 0.376 0.000 1.159 197 S CA -0.762 57.595 58.200 0.262 0.000 0.847 197 S CB 1.076 64.381 63.200 0.176 0.000 1.169 197 S HN 0.632 nan 8.310 nan 0.000 0.501 198 L N 1.432 122.773 121.223 0.197 0.000 2.467 198 L HA 0.257 4.561 4.340 -0.059 0.000 0.270 198 L C 1.908 178.911 176.870 0.222 0.000 1.205 198 L CA 0.204 55.170 54.840 0.211 0.000 0.828 198 L CB 0.695 42.794 42.059 0.065 0.000 1.101 198 L HN 1.111 nan 8.230 nan 0.000 0.479 199 T N -3.532 111.191 114.554 0.283 0.000 3.081 199 T HA 0.056 4.370 4.350 -0.059 0.000 0.250 199 T C 0.576 175.381 174.700 0.174 0.000 1.100 199 T CA 0.287 62.521 62.100 0.223 0.000 1.038 199 T CB -0.157 68.826 68.868 0.191 0.000 0.962 199 T HN 0.732 nan 8.240 nan 0.000 0.516 200 T N -0.779 113.773 114.554 -0.004 0.000 2.916 200 T HA 0.658 4.973 4.350 -0.059 0.000 0.292 200 T C -3.346 170.853 174.700 -0.835 0.000 1.055 200 T CA -2.440 59.382 62.100 -0.464 0.000 1.009 200 T CB 1.657 70.372 68.868 -0.255 0.000 1.118 200 T HN -0.207 nan 8.240 nan 0.000 0.497 201 P HA 0.120 nan 4.420 nan 0.000 0.265 201 P C -1.646 175.019 177.300 -1.059 0.000 1.187 201 P CA -0.971 61.059 63.100 -1.784 0.000 0.766 201 P CB 0.051 29.986 31.700 -2.942 0.000 0.820 202 P HA 0.036 nan 4.420 nan 0.000 0.247 202 P C 0.239 177.255 177.300 -0.473 0.000 1.225 202 P CA 0.317 62.969 63.100 -0.747 0.000 0.768 202 P CB -0.127 31.398 31.700 -0.290 0.000 1.020 203 L N -2.904 118.085 121.223 -0.389 0.000 4.001 203 L HA -0.212 4.093 4.340 -0.059 0.000 0.413 203 L C 0.374 177.211 176.870 -0.055 0.000 1.185 203 L CA 0.063 54.807 54.840 -0.159 0.000 0.963 203 L CB -2.403 39.583 42.059 -0.122 0.000 1.976 203 L HN 0.081 nan 8.230 nan 0.000 0.939 204 L N 0.704 121.887 121.223 -0.067 0.000 2.485 204 L HA 0.012 4.317 4.340 -0.059 0.000 0.275 204 L C 1.216 178.086 176.870 0.000 0.000 1.207 204 L CA 0.474 55.291 54.840 -0.037 0.000 0.855 204 L CB 0.135 42.151 42.059 -0.071 0.000 1.114 204 L HN 0.153 nan 8.230 nan 0.000 0.485 205 E N 2.444 122.649 120.200 0.009 0.000 2.028 205 E HA 0.096 4.411 4.350 -0.059 0.000 0.275 205 E C 0.157 176.761 176.600 0.007 0.000 1.171 205 E CA -0.249 56.172 56.400 0.035 0.000 1.186 205 E CB 0.155 29.883 29.700 0.047 0.000 1.256 205 E HN 0.741 nan 8.360 nan 0.000 0.474 206 C N -1.050 118.243 119.300 -0.012 0.000 3.512 206 C HA 0.400 4.825 4.460 -0.059 0.000 0.276 206 C C 0.360 175.323 174.990 -0.044 0.000 1.592 206 C CA -0.620 58.373 59.018 -0.043 0.000 1.803 206 C CB -0.916 26.767 27.740 -0.094 0.000 2.996 206 C HN 0.158 nan 8.230 nan 0.000 0.590 207 V N 2.073 121.950 119.914 -0.060 0.000 2.435 207 V HA 0.484 4.568 4.120 -0.059 0.000 0.290 207 V C 0.114 176.081 176.094 -0.211 0.000 1.030 207 V CA 0.331 62.515 62.300 -0.194 0.000 0.881 207 V CB 1.749 33.360 31.823 -0.354 0.000 0.983 207 V HN 0.438 nan 8.190 nan 0.000 0.445 208 T N 4.413 118.799 114.554 -0.280 0.000 2.738 208 T HA 0.316 4.631 4.350 -0.059 0.000 0.298 208 T C -0.533 173.924 174.700 -0.405 0.000 0.962 208 T CA -0.057 61.889 62.100 -0.258 0.000 0.972 208 T CB 0.131 68.866 68.868 -0.223 0.000 0.928 208 T HN 0.567 nan 8.240 nan 0.000 0.474 209 W N 3.387 124.469 121.300 -0.364 0.000 2.316 209 W HA 0.569 5.191 4.660 -0.063 0.000 0.321 209 W C 0.035 176.424 176.519 -0.216 0.000 1.203 209 W CA -0.743 56.399 57.345 -0.338 0.000 1.214 209 W CB 0.601 29.719 29.460 -0.571 0.000 1.169 209 W HN 0.454 nan 8.180 nan 0.000 0.561 210 I N 4.408 125.017 120.570 0.065 0.000 2.466 210 I HA 0.172 4.306 4.170 -0.059 0.000 0.279 210 I C -0.850 175.344 176.117 0.129 0.000 1.033 210 I CA -0.823 60.483 61.300 0.009 0.000 1.123 210 I CB 0.880 38.713 38.000 -0.279 0.000 1.237 210 I HN -0.083 nan 8.210 nan 0.000 0.460 211 V N 6.911 126.985 119.914 0.265 0.000 2.350 211 V HA 0.360 4.445 4.120 -0.059 0.000 0.276 211 V C 0.405 176.683 176.094 0.305 0.000 1.028 211 V CA -0.566 61.876 62.300 0.236 0.000 0.860 211 V CB 1.356 33.309 31.823 0.216 0.000 0.990 211 V HN 0.483 nan 8.190 nan 0.000 0.453 212 L N 4.418 125.717 121.223 0.125 0.000 2.397 212 L HA 0.308 4.613 4.340 -0.059 0.000 0.271 212 L C 1.661 178.606 176.870 0.125 0.000 1.148 212 L CA -0.134 54.756 54.840 0.084 0.000 0.825 212 L CB 0.560 42.627 42.059 0.012 0.000 1.117 212 L HN 0.696 nan 8.230 nan 0.000 0.456 213 K N 2.162 122.469 120.400 -0.155 0.000 2.103 213 K HA -0.068 4.217 4.320 -0.059 0.000 0.204 213 K C 0.637 177.234 176.600 -0.005 0.000 1.052 213 K CA 0.912 57.040 56.287 -0.266 0.000 0.945 213 K CB 0.271 32.246 32.500 -0.876 0.000 0.722 213 K HN 0.625 nan 8.250 nan 0.000 0.443 214 E N 2.157 122.321 120.200 -0.060 0.000 2.194 214 E HA 0.169 4.483 4.350 -0.059 0.000 0.284 214 E C -2.402 174.223 176.600 0.042 0.000 1.035 214 E CA -2.779 53.612 56.400 -0.015 0.000 0.836 214 E CB 1.099 30.762 29.700 -0.060 0.000 1.070 214 E HN 0.125 nan 8.360 nan 0.000 0.401 215 P HA 0.175 nan 4.420 nan 0.000 0.276 215 P C -0.378 176.950 177.300 0.047 0.000 1.252 215 P CA -0.218 62.903 63.100 0.035 0.000 0.802 215 P CB 0.592 32.269 31.700 -0.039 0.000 1.035 216 I N -2.630 117.978 120.570 0.063 0.000 2.707 216 I HA 0.585 4.719 4.170 -0.059 0.000 0.309 216 I C -0.266 175.897 176.117 0.077 0.000 1.001 216 I CA -0.761 60.578 61.300 0.066 0.000 1.129 216 I CB 1.743 39.789 38.000 0.076 0.000 1.308 216 I HN 0.033 nan 8.210 nan 0.000 0.466 217 S N 2.785 118.522 115.700 0.062 0.000 2.541 217 S HA 0.666 5.101 4.470 -0.059 0.000 0.283 217 S C -0.251 174.371 174.600 0.037 0.000 1.196 217 S CA -0.657 57.575 58.200 0.053 0.000 1.062 217 S CB 1.659 64.882 63.200 0.039 0.000 1.009 217 S HN 0.624 nan 8.310 nan 0.000 0.502 218 V N 0.720 120.641 119.914 0.013 0.000 3.001 218 V HA 0.897 4.982 4.120 -0.059 0.000 0.314 218 V C -0.005 176.057 176.094 -0.052 0.000 1.099 218 V CA -1.070 61.208 62.300 -0.038 0.000 0.989 218 V CB 1.623 33.383 31.823 -0.106 0.000 1.040 218 V HN 0.849 nan 8.190 nan 0.000 0.434 219 S N 1.017 116.673 115.700 -0.073 0.000 2.672 219 S HA 0.365 4.800 4.470 -0.059 0.000 0.276 219 S C 1.340 175.881 174.600 -0.098 0.000 1.207 219 S CA 0.303 58.466 58.200 -0.063 0.000 1.002 219 S CB 1.298 64.469 63.200 -0.047 0.000 0.998 219 S HN 1.412 nan 8.310 nan 0.000 0.542 220 S N 0.518 116.176 115.700 -0.069 0.000 2.383 220 S HA -0.177 4.258 4.470 -0.059 0.000 0.229 220 S C 1.521 176.064 174.600 -0.095 0.000 1.030 220 S CA 1.874 60.031 58.200 -0.071 0.000 1.002 220 S CB -0.812 62.365 63.200 -0.040 0.000 0.829 220 S HN 0.785 nan 8.310 nan 0.000 0.467 221 E N 0.960 121.109 120.200 -0.085 0.000 2.106 221 E HA -0.067 4.247 4.350 -0.059 0.000 0.192 221 E C 2.385 178.906 176.600 -0.133 0.000 0.984 221 E CA 1.085 57.434 56.400 -0.086 0.000 0.806 221 E CB -0.212 29.452 29.700 -0.060 0.000 0.750 221 E HN 0.632 nan 8.360 nan 0.000 0.458 222 Q N -0.028 119.671 119.800 -0.169 0.000 2.050 222 Q HA -0.110 4.195 4.340 -0.059 0.000 0.202 222 Q C 2.231 177.945 176.000 -0.476 0.000 0.980 222 Q CA 1.490 57.138 55.803 -0.258 0.000 0.840 222 Q CB -0.071 28.525 28.738 -0.238 0.000 0.898 222 Q HN 0.183 nan 8.270 nan 0.000 0.424 223 V N 1.202 120.821 119.914 -0.491 0.000 2.515 223 V HA -0.225 3.859 4.120 -0.059 0.000 0.250 223 V C 2.193 178.066 176.094 -0.369 0.000 1.058 223 V CA 1.211 63.125 62.300 -0.644 0.000 1.064 223 V CB -0.470 31.117 31.823 -0.394 0.000 0.675 223 V HN 0.338 nan 8.190 nan 0.000 0.461 224 L N -0.286 120.813 121.223 -0.208 0.000 2.042 224 L HA -0.234 4.070 4.340 -0.059 0.000 0.210 224 L C 2.630 179.447 176.870 -0.089 0.000 1.076 224 L CA 1.787 56.565 54.840 -0.103 0.000 0.749 224 L CB -0.512 41.506 42.059 -0.068 0.000 0.893 224 L HN 0.306 nan 8.230 nan 0.000 0.432 225 K N -0.896 119.435 120.400 -0.115 0.000 2.209 225 K HA -0.155 4.129 4.320 -0.059 0.000 0.204 225 K C 2.027 178.608 176.600 -0.033 0.000 1.048 225 K CA 1.063 57.308 56.287 -0.071 0.000 0.940 225 K CB -0.156 32.299 32.500 -0.074 0.000 0.729 225 K HN 0.133 nan 8.250 nan 0.000 0.451 226 F N 1.497 121.203 119.950 -0.406 0.000 2.134 226 F HA -0.077 4.423 4.527 -0.046 0.000 0.299 226 F C 1.971 177.562 175.800 -0.349 0.000 1.097 226 F CA 1.040 58.630 58.000 -0.684 0.000 1.264 226 F CB -0.608 37.556 39.000 -1.392 0.000 1.001 226 F HN -0.067 nan 8.300 nan 0.000 0.479 227 R N 0.245 120.779 120.500 0.056 0.000 2.339 227 R HA -0.061 4.244 4.340 -0.059 0.000 0.199 227 R C 1.451 177.830 176.300 0.131 0.000 1.018 227 R CA 0.453 56.693 56.100 0.235 0.000 1.036 227 R CB -0.180 30.229 30.300 0.181 0.000 0.899 227 R HN 0.289 nan 8.270 nan 0.000 0.473 228 K N 0.117 120.552 120.400 0.058 0.000 2.353 228 K HA 0.174 4.459 4.320 -0.059 0.000 0.195 228 K C 0.366 176.967 176.600 0.002 0.000 1.031 228 K CA -0.016 56.281 56.287 0.018 0.000 1.079 228 K CB 0.497 32.989 32.500 -0.013 0.000 0.857 228 K HN 0.064 nan 8.250 nan 0.000 0.535 229 L N 1.177 122.412 121.223 0.020 0.000 2.466 229 L HA 0.105 4.409 4.340 -0.059 0.000 0.257 229 L C 0.072 176.926 176.870 -0.027 0.000 1.189 229 L CA -0.129 54.712 54.840 0.001 0.000 0.813 229 L CB 0.435 42.530 42.059 0.060 0.000 1.118 229 L HN 0.105 nan 8.230 nan 0.000 0.471 230 N N -0.659 118.018 118.700 -0.038 0.000 2.272 230 N HA 0.294 4.999 4.740 -0.059 0.000 0.305 230 N C -0.127 175.369 175.510 -0.024 0.000 1.103 230 N CA -0.726 52.299 53.050 -0.041 0.000 0.791 230 N CB 1.819 40.312 38.487 0.010 0.000 1.356 230 N HN 0.344 nan 8.380 nan 0.000 0.486 231 F N 0.480 120.452 119.950 0.036 0.000 2.270 231 F HA -0.000 4.469 4.527 -0.097 0.000 0.295 231 F C 1.630 177.403 175.800 -0.045 0.000 1.087 231 F CA 0.245 58.242 58.000 -0.005 0.000 1.365 231 F CB -0.241 38.771 39.000 0.020 0.000 1.056 231 F HN 0.494 nan 8.300 nan 0.000 0.506 232 N N 0.758 119.566 118.700 0.179 0.000 2.399 232 N HA 0.158 4.862 4.740 -0.059 0.000 0.250 232 N C 0.469 176.000 175.510 0.035 0.000 1.272 232 N CA 0.331 53.430 53.050 0.082 0.000 0.928 232 N CB 0.707 39.241 38.487 0.078 0.000 1.158 232 N HN 0.112 nan 8.380 nan 0.000 0.463 233 G N -0.711 108.097 108.800 0.014 0.000 2.528 233 G HA2 0.134 4.059 3.960 -0.059 0.000 0.289 233 G HA3 0.134 4.059 3.960 -0.059 0.000 0.289 233 G C -0.477 174.425 174.900 0.003 0.000 1.192 233 G CA -0.581 44.518 45.100 -0.002 0.000 0.921 233 G HN 0.755 nan 8.290 nan 0.000 0.512 234 E N -0.609 119.589 120.200 -0.003 0.000 2.452 234 E HA 0.330 4.645 4.350 -0.059 0.000 0.261 234 E C 1.251 177.852 176.600 0.001 0.000 0.987 234 E CA 0.924 57.323 56.400 -0.003 0.000 0.926 234 E CB 0.057 29.753 29.700 -0.008 0.000 0.934 234 E HN 1.072 nan 8.360 nan 0.000 0.452 235 G N 3.493 112.295 108.800 0.003 0.000 2.221 235 G HA2 -0.299 3.626 3.960 -0.059 0.000 0.265 235 G HA3 -0.299 3.626 3.960 -0.059 0.000 0.265 235 G C -0.273 174.632 174.900 0.008 0.000 1.041 235 G CA 0.593 45.696 45.100 0.005 0.000 0.807 235 G HN 0.575 nan 8.290 nan 0.000 0.502 236 E N -0.162 120.046 120.200 0.013 0.000 2.263 236 E HA 0.514 4.829 4.350 -0.059 0.000 0.264 236 E C -2.450 174.165 176.600 0.025 0.000 0.923 236 E CA -2.338 54.073 56.400 0.018 0.000 0.802 236 E CB 1.536 31.249 29.700 0.022 0.000 1.228 236 E HN 0.086 nan 8.360 nan 0.000 0.417 237 P HA -0.080 nan 4.420 nan 0.000 0.264 237 P C -0.820 176.509 177.300 0.049 0.000 1.183 237 P CA 0.262 63.383 63.100 0.035 0.000 0.763 237 P CB 0.392 32.112 31.700 0.034 0.000 0.807 238 E N 2.604 122.833 120.200 0.048 0.000 2.299 238 E HA 0.036 4.350 4.350 -0.059 0.000 0.272 238 E C -0.576 176.074 176.600 0.083 0.000 1.043 238 E CA -0.107 56.327 56.400 0.058 0.000 0.895 238 E CB 0.289 30.015 29.700 0.044 0.000 1.011 238 E HN 0.381 nan 8.360 nan 0.000 0.432 239 E N 5.003 125.271 120.200 0.113 0.000 2.235 239 E HA 0.240 4.554 4.350 -0.059 0.000 0.252 239 E C -0.597 176.089 176.600 0.143 0.000 0.886 239 E CA -0.464 56.044 56.400 0.181 0.000 0.767 239 E CB 1.305 31.177 29.700 0.285 0.000 1.205 239 E HN 0.441 nan 8.360 nan 0.000 0.421 240 L N 2.799 124.073 121.223 0.086 0.000 2.485 240 L HA 0.154 4.458 4.340 -0.059 0.000 0.275 240 L C 0.585 177.291 176.870 -0.273 0.000 1.207 240 L CA 0.162 54.991 54.840 -0.017 0.000 0.855 240 L CB 0.309 42.394 42.059 0.043 0.000 1.114 240 L HN 0.552 nan 8.230 nan 0.000 0.485 241 M N 5.797 125.117 119.600 -0.467 0.000 2.497 241 M HA 0.360 4.805 4.480 -0.059 0.000 0.336 241 M C -0.869 175.194 176.300 -0.395 0.000 1.378 241 M CA -0.390 54.239 55.300 -1.119 0.000 1.375 241 M CB -0.027 32.208 32.600 -0.608 0.000 1.337 241 M HN 0.455 nan 8.290 nan 0.000 0.461 242 V N 1.105 120.802 119.914 -0.361 0.000 3.049 242 V HA 0.563 4.648 4.120 -0.059 0.000 0.309 242 V C -0.475 175.592 176.094 -0.045 0.000 1.148 242 V CA -0.924 61.336 62.300 -0.068 0.000 0.990 242 V CB 1.939 33.850 31.823 0.147 0.000 1.039 242 V HN 0.760 nan 8.190 nan 0.000 0.430 243 D N 2.350 122.751 120.400 0.002 0.000 2.699 243 D HA -0.151 4.454 4.640 -0.059 0.000 0.239 243 D C 0.229 176.319 176.300 -0.351 0.000 1.136 243 D CA 1.410 55.446 54.000 0.061 0.000 0.668 243 D CB -0.922 39.923 40.800 0.075 0.000 1.060 243 D HN 1.067 nan 8.370 nan 0.000 0.429 244 N N 0.385 118.792 118.700 -0.490 0.000 2.758 244 N HA 0.083 4.788 4.740 -0.059 0.000 0.293 244 N C -0.107 175.120 175.510 -0.473 0.000 1.273 244 N CA -0.576 51.767 53.050 -1.178 0.000 1.022 244 N CB -0.439 37.588 38.487 -0.767 0.000 1.334 244 N HN 0.449 nan 8.380 nan 0.000 0.519 245 W N -0.568 120.592 121.300 -0.233 0.000 2.736 245 W HA 0.545 5.169 4.660 -0.060 0.000 0.335 245 W C -0.519 176.119 176.519 0.199 0.000 1.059 245 W CA -1.072 56.319 57.345 0.076 0.000 1.226 245 W CB 0.796 30.298 29.460 0.070 0.000 1.416 245 W HN -0.141 nan 8.180 nan 0.000 0.505 246 R N 3.631 124.364 120.500 0.387 0.000 2.404 246 R HA 0.413 4.718 4.340 -0.059 0.000 0.291 246 R C -2.093 174.362 176.300 0.258 0.000 1.025 246 R CA -1.373 54.829 56.100 0.171 0.000 0.991 246 R CB 1.262 31.671 30.300 0.182 0.000 1.053 246 R HN 0.161 nan 8.270 nan 0.000 0.479 247 P HA 0.096 nan 4.420 nan 0.000 0.274 247 P C -1.088 176.254 177.300 0.071 0.000 1.256 247 P CA -0.391 62.851 63.100 0.237 0.000 0.795 247 P CB 0.574 32.368 31.700 0.157 0.000 1.038 248 A N 1.730 124.578 122.820 0.046 0.000 2.498 248 A HA 0.155 4.440 4.320 -0.059 0.000 0.239 248 A C 0.370 177.927 177.584 -0.045 0.000 1.068 248 A CA 0.200 52.213 52.037 -0.039 0.000 0.766 248 A CB -0.467 18.502 19.000 -0.052 0.000 1.003 248 A HN 0.431 nan 8.150 nan 0.000 0.497 249 Q N 0.852 120.614 119.800 -0.063 0.000 2.248 249 Q HA 0.460 4.765 4.340 -0.059 0.000 0.263 249 Q C -2.529 173.440 176.000 -0.053 0.000 1.007 249 Q CA -2.113 53.662 55.803 -0.047 0.000 0.877 249 Q CB 0.394 29.116 28.738 -0.026 0.000 1.315 249 Q HN 0.463 nan 8.270 nan 0.000 0.454 250 P HA -0.026 nan 4.420 nan 0.000 0.264 250 P C 0.550 177.829 177.300 -0.035 0.000 1.193 250 P CA -0.034 63.043 63.100 -0.038 0.000 0.763 250 P CB 0.485 32.171 31.700 -0.024 0.000 0.810 251 L N 4.380 125.572 121.223 -0.052 0.000 2.141 251 L HA -0.128 4.177 4.340 -0.059 0.000 0.209 251 L C 1.071 177.934 176.870 -0.010 0.000 1.094 251 L CA 1.618 56.425 54.840 -0.054 0.000 0.763 251 L CB -0.770 41.237 42.059 -0.087 0.000 0.908 251 L HN 0.420 nan 8.230 nan 0.000 0.437 252 K N -1.058 119.337 120.400 -0.008 0.000 1.939 252 K HA -0.400 3.885 4.320 -0.059 0.000 0.165 252 K C 0.554 177.162 176.600 0.013 0.000 1.508 252 K CA 1.762 58.053 56.287 0.006 0.000 0.525 252 K CB -1.275 31.235 32.500 0.017 0.000 0.615 252 K HN 0.348 nan 8.250 nan 0.000 0.888 253 N N 1.635 120.350 118.700 0.025 0.000 3.091 253 N HA 0.047 4.752 4.740 -0.059 0.000 0.301 253 N C -0.876 174.661 175.510 0.044 0.000 1.325 253 N CA -0.037 53.030 53.050 0.029 0.000 1.143 253 N CB 0.159 38.664 38.487 0.030 0.000 1.450 253 N HN 0.141 nan 8.380 nan 0.000 0.542 254 R N 0.141 120.667 120.500 0.044 0.000 2.807 254 R HA 0.317 4.622 4.340 -0.059 0.000 0.276 254 R C -0.994 175.339 176.300 0.055 0.000 0.979 254 R CA -0.753 55.391 56.100 0.073 0.000 0.928 254 R CB 1.972 32.347 30.300 0.124 0.000 1.191 254 R HN 0.209 nan 8.270 nan 0.000 0.471 255 Q N 2.167 122.016 119.800 0.082 0.000 2.333 255 Q HA 0.427 4.732 4.340 -0.059 0.000 0.267 255 Q C -1.115 174.947 176.000 0.103 0.000 1.012 255 Q CA -0.615 55.227 55.803 0.066 0.000 0.824 255 Q CB 1.531 30.305 28.738 0.059 0.000 1.290 255 Q HN 0.533 nan 8.270 nan 0.000 0.449 256 I N 4.019 124.632 120.570 0.072 0.000 2.325 256 I HA 0.276 4.411 4.170 -0.059 0.000 0.291 256 I C -0.099 176.105 176.117 0.145 0.000 1.019 256 I CA -0.366 61.010 61.300 0.126 0.000 1.302 256 I CB 0.997 39.004 38.000 0.012 0.000 1.401 256 I HN 0.408 nan 8.210 nan 0.000 0.485 257 K N 5.111 125.622 120.400 0.186 0.000 2.110 257 K HA 0.755 5.040 4.320 -0.059 0.000 0.263 257 K C -0.533 176.148 176.600 0.136 0.000 0.975 257 K CA -0.655 55.699 56.287 0.113 0.000 0.895 257 K CB 2.086 34.629 32.500 0.073 0.000 1.060 257 K HN 0.668 nan 8.250 nan 0.000 0.448 258 A N 0.750 123.562 122.820 -0.013 0.000 2.337 258 A HA 0.277 4.562 4.320 -0.059 0.000 0.329 258 A C 0.677 178.030 177.584 -0.386 0.000 1.146 258 A CA -0.622 51.264 52.037 -0.252 0.000 0.800 258 A CB 1.043 19.721 19.000 -0.536 0.000 1.220 258 A HN 0.768 nan 8.150 nan 0.000 0.472 259 S N 0.605 115.981 115.700 -0.541 0.000 2.558 259 S HA 0.316 4.751 4.470 -0.059 0.000 0.217 259 S C 0.191 174.775 174.600 -0.027 0.000 0.975 259 S CA 0.379 58.292 58.200 -0.480 0.000 0.912 259 S CB -0.724 61.862 63.200 -1.024 0.000 0.776 259 S HN 1.169 nan 8.310 nan 0.000 0.526 260 F N 0.556 120.492 119.950 -0.023 0.000 2.675 260 F HA 0.873 5.364 4.527 -0.059 0.000 0.324 260 F C -0.710 175.054 175.800 -0.061 0.000 1.106 260 F CA -1.521 56.473 58.000 -0.009 0.000 0.970 260 F CB 1.081 39.980 39.000 -0.170 0.000 1.385 260 F HN 0.039 nan 8.300 nan 0.000 0.489 261 K N 0.000 120.257 120.400 -0.238 0.000 2.780 261 K HA 0.000 4.285 4.320 -0.059 0.000 0.191 261 K CA 0.000 56.082 56.287 -0.342 0.000 0.838 261 K CB 0.000 32.123 32.500 -0.628 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543