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 3m2n_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK 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 0.000 175.355 175.328 0.045 0.000 0.993 3 H CA 0.000 56.056 56.048 0.014 0.000 1.023 3 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 4 H N 1.250 120.225 119.070 -0.158 0.000 2.745 4 H HA 0.143 4.693 4.556 -0.010 0.000 0.373 4 H C 0.339 175.556 175.328 -0.185 0.000 1.226 4 H CA 0.424 56.380 56.048 -0.153 0.000 1.435 4 H CB 0.585 30.201 29.762 -0.244 0.000 1.461 4 H HN 0.530 nan 8.280 nan 0.000 0.616 5 W N 3.387 124.258 121.300 -0.714 0.000 2.150 5 W HA 0.495 5.159 4.660 0.007 0.000 0.341 5 W C -0.468 175.841 176.519 -0.350 0.000 1.276 5 W CA -0.168 56.898 57.345 -0.466 0.000 1.238 5 W CB -0.193 28.831 29.460 -0.727 0.000 1.128 5 W HN 0.732 nan 8.180 nan 0.000 0.581 6 G N 1.428 110.208 108.800 -0.034 0.000 2.677 6 G HA2 0.411 4.352 3.960 -0.031 0.000 0.283 6 G HA3 0.411 4.352 3.960 -0.031 0.000 0.283 6 G C -2.247 172.568 174.900 -0.142 0.000 1.221 6 G CA -0.887 44.020 45.100 -0.323 0.000 0.851 6 G HN 0.423 nan 8.290 nan 0.000 0.504 7 Y N 1.104 121.318 120.300 -0.143 0.000 2.631 7 Y HA 0.606 5.129 4.550 -0.046 0.000 0.361 7 Y C 0.912 176.710 175.900 -0.169 0.000 0.941 7 Y CA -0.141 57.888 58.100 -0.119 0.000 1.327 7 Y CB 1.055 39.437 38.460 -0.131 0.000 1.299 7 Y HN 0.737 nan 8.280 nan 0.000 0.578 8 G N -0.417 108.361 108.800 -0.037 0.000 2.949 8 G HA2 0.221 4.163 3.960 -0.031 0.000 0.285 8 G HA3 0.221 4.163 3.960 -0.031 0.000 0.285 8 G C 0.290 175.156 174.900 -0.056 0.000 1.395 8 G CA -0.854 44.222 45.100 -0.039 0.000 0.901 8 G HN 0.159 nan 8.290 nan 0.000 0.519 9 K N -1.018 119.316 120.400 -0.110 0.000 2.089 9 K HA -0.190 4.111 4.320 -0.031 0.000 0.210 9 K C 1.485 177.948 176.600 -0.227 0.000 1.048 9 K CA 2.048 58.199 56.287 -0.228 0.000 0.926 9 K CB -0.178 32.033 32.500 -0.481 0.000 0.714 9 K HN 0.583 nan 8.250 nan 0.000 0.448 10 H N -1.345 117.689 119.070 -0.059 0.000 2.654 10 H HA 0.066 4.602 4.556 -0.034 0.000 0.264 10 H C 0.666 175.615 175.328 -0.630 0.000 0.954 10 H CA 0.847 56.708 56.048 -0.313 0.000 1.199 10 H CB 0.454 30.183 29.762 -0.055 0.000 1.446 10 H HN 0.460 nan 8.280 nan 0.000 0.516 11 N N 0.441 119.018 118.700 -0.205 0.000 2.194 11 N HA 0.082 4.803 4.740 -0.031 0.000 0.231 11 N C 0.795 176.403 175.510 0.164 0.000 1.247 11 N CA 0.019 53.004 53.050 -0.109 0.000 0.884 11 N CB 0.128 38.473 38.487 -0.236 0.000 1.146 11 N HN 0.050 nan 8.380 nan 0.000 0.516 12 G N 1.138 110.002 108.800 0.108 0.000 2.535 12 G HA2 0.318 4.259 3.960 -0.031 0.000 0.282 12 G HA3 0.318 4.259 3.960 -0.031 0.000 0.282 12 G C -1.538 173.012 174.900 -0.583 0.000 1.350 12 G CA -1.196 43.863 45.100 -0.069 0.000 1.039 12 G HN -0.078 nan 8.290 nan 0.000 0.509 13 P HA -0.141 nan 4.420 nan 0.000 0.217 13 P C 1.795 178.556 177.300 -0.899 0.000 1.148 13 P CA 1.608 63.612 63.100 -1.827 0.000 0.828 13 P CB 0.107 31.113 31.700 -1.158 0.000 0.783 14 E N -1.202 118.701 120.200 -0.496 0.000 2.338 14 E HA -0.219 4.112 4.350 -0.031 0.000 0.197 14 E C 1.162 177.612 176.600 -0.249 0.000 1.007 14 E CA 1.299 57.506 56.400 -0.321 0.000 0.849 14 E CB -0.958 28.550 29.700 -0.320 0.000 0.774 14 E HN 0.472 nan 8.360 nan 0.000 0.506 15 H N -1.615 117.411 119.070 -0.074 0.000 2.648 15 H HA 0.058 4.596 4.556 -0.030 0.000 0.265 15 H C 1.073 176.493 175.328 0.154 0.000 0.961 15 H CA 0.076 56.160 56.048 0.059 0.000 1.185 15 H CB 0.041 29.869 29.762 0.109 0.000 1.449 15 H HN 0.218 nan 8.280 nan 0.000 0.523 16 W N 1.912 123.279 121.300 0.112 0.000 2.392 16 W HA -0.128 4.515 4.660 -0.029 0.000 0.279 16 W C 2.373 178.943 176.519 0.085 0.000 1.225 16 W CA 1.279 58.681 57.345 0.095 0.000 1.233 16 W CB -1.176 28.282 29.460 -0.004 0.000 1.122 16 W HN 0.562 nan 8.180 nan 0.000 0.561 17 H N -0.528 118.709 119.070 0.279 0.000 2.460 17 H HA -0.092 4.446 4.556 -0.030 0.000 0.297 17 H C 1.834 177.222 175.328 0.099 0.000 1.103 17 H CA 1.992 58.137 56.048 0.161 0.000 1.292 17 H CB -0.649 29.162 29.762 0.081 0.000 1.376 17 H HN 0.035 nan 8.280 nan 0.000 0.531 18 K N -0.011 120.062 120.400 -0.546 0.000 2.057 18 K HA -0.101 4.201 4.320 -0.031 0.000 0.206 18 K C 1.268 177.740 176.600 -0.212 0.000 1.050 18 K CA 1.443 57.517 56.287 -0.355 0.000 0.935 18 K CB 0.149 32.474 32.500 -0.291 0.000 0.715 18 K HN 0.392 nan 8.250 nan 0.000 0.439 19 D N -0.828 119.427 120.400 -0.243 0.000 2.333 19 D HA 0.014 4.635 4.640 -0.031 0.000 0.208 19 D C -0.336 175.402 176.300 -0.936 0.000 0.984 19 D CA 0.746 54.397 54.000 -0.581 0.000 0.873 19 D CB 0.420 40.769 40.800 -0.753 0.000 0.935 19 D HN 0.036 nan 8.370 nan 0.000 0.521 20 F N 0.385 120.309 119.950 -0.044 0.000 2.769 20 F HA 0.262 4.769 4.527 -0.033 0.000 0.358 20 F C -1.769 174.043 175.800 0.019 0.000 1.285 20 F CA -1.913 56.059 58.000 -0.047 0.000 1.199 20 F CB 1.833 40.755 39.000 -0.130 0.000 1.558 20 F HN -0.238 nan 8.300 nan 0.000 0.583 21 P HA -0.179 nan 4.420 nan 0.000 0.219 21 P C 2.054 179.432 177.300 0.130 0.000 1.146 21 P CA 1.242 64.417 63.100 0.125 0.000 0.808 21 P CB 0.674 32.415 31.700 0.067 0.000 0.779 22 I N -0.392 120.252 120.570 0.123 0.000 2.657 22 I HA -0.259 3.892 4.170 -0.031 0.000 0.261 22 I C 1.985 178.168 176.117 0.110 0.000 1.212 22 I CA 0.835 62.194 61.300 0.099 0.000 1.453 22 I CB -0.253 37.798 38.000 0.085 0.000 1.092 22 I HN -0.108 nan 8.210 nan 0.000 0.452 23 A N 0.410 123.323 122.820 0.156 0.000 2.032 23 A HA -0.234 4.067 4.320 -0.031 0.000 0.221 23 A C 1.967 179.614 177.584 0.106 0.000 1.165 23 A CA 1.580 53.716 52.037 0.164 0.000 0.645 23 A CB -0.338 18.819 19.000 0.261 0.000 0.807 23 A HN 0.488 nan 8.150 nan 0.000 0.453 24 K N -0.291 120.159 120.400 0.082 0.000 2.576 24 K HA 0.249 4.550 4.320 -0.031 0.000 0.209 24 K C 0.857 177.477 176.600 0.033 0.000 1.049 24 K CA 0.101 56.405 56.287 0.030 0.000 1.140 24 K CB 0.603 33.099 32.500 -0.007 0.000 0.871 24 K HN 0.392 nan 8.250 nan 0.000 0.479 25 G N 0.782 109.613 108.800 0.051 0.000 2.553 25 G HA2 -0.003 3.939 3.960 -0.031 0.000 0.278 25 G HA3 -0.003 3.939 3.960 -0.031 0.000 0.278 25 G C 0.514 175.443 174.900 0.048 0.000 1.349 25 G CA -0.315 44.814 45.100 0.049 0.000 1.037 25 G HN 0.081 nan 8.290 nan 0.000 0.508 26 E N -0.611 119.620 120.200 0.052 0.000 2.474 26 E HA 0.010 4.341 4.350 -0.031 0.000 0.194 26 E C 1.127 177.774 176.600 0.077 0.000 1.041 26 E CA 0.243 56.675 56.400 0.054 0.000 0.874 26 E CB 0.355 30.084 29.700 0.048 0.000 0.914 26 E HN 0.634 nan 8.360 nan 0.000 0.498 27 R N 0.331 120.889 120.500 0.096 0.000 2.647 27 R HA 0.263 4.585 4.340 -0.031 0.000 0.295 27 R C -0.131 176.271 176.300 0.170 0.000 1.267 27 R CA -0.398 55.788 56.100 0.144 0.000 1.386 27 R CB 0.297 30.683 30.300 0.143 0.000 1.309 27 R HN -0.230 nan 8.270 nan 0.000 0.692 28 Q N 0.839 120.721 119.800 0.137 0.000 2.260 28 Q HA 0.422 4.744 4.340 -0.031 0.000 0.238 28 Q C -0.434 175.657 176.000 0.151 0.000 0.948 28 Q CA -0.197 55.686 55.803 0.133 0.000 0.895 28 Q CB 2.104 30.893 28.738 0.084 0.000 1.218 28 Q HN 0.346 nan 8.270 nan 0.000 0.470 29 S N 1.672 117.450 115.700 0.130 0.000 2.599 29 S HA 0.639 5.090 4.470 -0.031 0.000 0.294 29 S C -2.364 172.191 174.600 -0.075 0.000 1.094 29 S CA -1.109 57.100 58.200 0.016 0.000 0.931 29 S CB 2.130 65.325 63.200 -0.008 0.000 1.093 29 S HN 0.445 nan 8.310 nan 0.000 0.488 30 P HA 0.488 nan 4.420 nan 0.000 0.289 30 P C -0.967 176.115 177.300 -0.364 0.000 1.299 30 P CA -0.411 62.280 63.100 -0.680 0.000 0.766 30 P CB 0.546 31.702 31.700 -0.907 0.000 1.226 31 V N -4.371 115.305 119.914 -0.395 0.000 3.159 31 V HA 0.546 4.647 4.120 -0.031 0.000 0.308 31 V C -0.856 175.136 176.094 -0.170 0.000 1.190 31 V CA -1.097 61.047 62.300 -0.262 0.000 1.037 31 V CB 1.501 33.078 31.823 -0.412 0.000 1.060 31 V HN 0.427 nan 8.190 nan 0.000 0.437 32 D N 1.132 121.442 120.400 -0.149 0.000 2.304 32 D HA 0.442 5.064 4.640 -0.031 0.000 0.250 32 D C -0.391 175.799 176.300 -0.184 0.000 1.107 32 D CA -0.071 53.856 54.000 -0.121 0.000 0.885 32 D CB 0.979 41.716 40.800 -0.104 0.000 1.192 32 D HN 0.654 nan 8.370 nan 0.000 0.436 33 I N 3.362 123.802 120.570 -0.218 0.000 2.291 33 I HA 0.115 4.266 4.170 -0.031 0.000 0.290 33 I C -0.035 175.876 176.117 -0.343 0.000 1.050 33 I CA -0.575 60.501 61.300 -0.374 0.000 1.245 33 I CB 1.004 38.616 38.000 -0.647 0.000 1.405 33 I HN 0.355 nan 8.210 nan 0.000 0.478 34 D N 5.435 125.687 120.400 -0.247 0.000 2.393 34 D HA 0.021 4.643 4.640 -0.031 0.000 0.232 34 D C 1.422 177.632 176.300 -0.151 0.000 1.192 34 D CA -0.200 53.710 54.000 -0.150 0.000 0.882 34 D CB 1.146 41.899 40.800 -0.079 0.000 1.038 34 D HN 0.656 nan 8.370 nan 0.000 0.499 35 T N 1.217 115.665 114.554 -0.177 0.000 2.915 35 T HA -0.175 4.156 4.350 -0.031 0.000 0.269 35 T C 1.531 176.163 174.700 -0.112 0.000 1.071 35 T CA 0.959 62.986 62.100 -0.120 0.000 1.132 35 T CB -0.241 68.578 68.868 -0.083 0.000 0.878 35 T HN 0.447 nan 8.240 nan 0.000 0.479 36 H N 0.831 119.927 119.070 0.045 0.000 2.470 36 H HA 0.119 4.656 4.556 -0.031 0.000 0.289 36 H C 2.115 177.461 175.328 0.030 0.000 1.033 36 H CA 1.556 57.630 56.048 0.044 0.000 1.331 36 H CB -0.212 29.567 29.762 0.028 0.000 1.414 36 H HN 0.432 nan 8.280 nan 0.000 0.545 37 T N 0.366 114.976 114.554 0.093 0.000 3.057 37 T HA 0.220 4.551 4.350 -0.031 0.000 0.254 37 T C 1.032 175.755 174.700 0.038 0.000 1.094 37 T CA 0.264 62.395 62.100 0.052 0.000 1.088 37 T CB -0.018 68.863 68.868 0.023 0.000 0.934 37 T HN 0.299 nan 8.240 nan 0.000 0.497 38 A N 1.976 124.817 122.820 0.036 0.000 2.477 38 A HA 0.474 4.775 4.320 -0.031 0.000 0.246 38 A C 0.224 177.849 177.584 0.068 0.000 1.078 38 A CA -0.260 51.817 52.037 0.067 0.000 0.770 38 A CB 0.146 19.231 19.000 0.142 0.000 1.011 38 A HN 0.219 nan 8.150 nan 0.000 0.494 39 K N 2.204 122.637 120.400 0.055 0.000 2.201 39 K HA 0.327 4.628 4.320 -0.031 0.000 0.278 39 K C -0.616 175.996 176.600 0.020 0.000 1.027 39 K CA -0.426 55.884 56.287 0.038 0.000 0.909 39 K CB 0.287 32.799 32.500 0.020 0.000 1.062 39 K HN 0.579 nan 8.250 nan 0.000 0.465 40 Y N 3.103 123.332 120.300 -0.119 0.000 2.610 40 Y HA 0.129 4.660 4.550 -0.032 0.000 0.332 40 Y C -0.528 175.308 175.900 -0.105 0.000 1.201 40 Y CA 0.241 58.235 58.100 -0.176 0.000 1.465 40 Y CB 0.582 38.938 38.460 -0.174 0.000 1.283 40 Y HN 0.694 nan 8.280 nan 0.000 0.563 41 D N 8.694 128.646 120.400 -0.746 0.000 2.420 41 D HA 0.266 4.887 4.640 -0.031 0.000 0.255 41 D C -2.194 173.649 176.300 -0.763 0.000 1.185 41 D CA -2.369 51.280 54.000 -0.584 0.000 0.904 41 D CB 1.444 42.097 40.800 -0.245 0.000 1.102 41 D HN 0.403 nan 8.370 nan 0.000 0.534 42 P HA -0.076 nan 4.420 nan 0.000 0.237 42 P C 0.915 178.083 177.300 -0.220 0.000 1.178 42 P CA 0.415 63.181 63.100 -0.557 0.000 0.766 42 P CB 0.244 31.764 31.700 -0.300 0.000 0.876 43 S N -1.003 114.586 115.700 -0.186 0.000 2.527 43 S HA 0.039 4.490 4.470 -0.031 0.000 0.222 43 S C 1.021 175.588 174.600 -0.054 0.000 0.985 43 S CA -0.239 57.907 58.200 -0.088 0.000 0.921 43 S CB -1.101 62.060 63.200 -0.065 0.000 0.772 43 S HN 0.046 nan 8.310 nan 0.000 0.529 44 L N 2.103 123.283 121.223 -0.072 0.000 2.485 44 L HA 0.199 4.521 4.340 -0.031 0.000 0.275 44 L C 0.513 177.414 176.870 0.051 0.000 1.207 44 L CA 0.118 54.970 54.840 0.020 0.000 0.855 44 L CB 0.378 42.451 42.059 0.023 0.000 1.114 44 L HN 0.191 nan 8.230 nan 0.000 0.485 45 K N 3.213 123.672 120.400 0.098 0.000 2.106 45 K HA 0.422 4.723 4.320 -0.031 0.000 0.246 45 K C -2.331 174.358 176.600 0.148 0.000 0.987 45 K CA -1.822 54.515 56.287 0.083 0.000 0.904 45 K CB 0.633 33.158 32.500 0.042 0.000 1.071 45 K HN 0.261 nan 8.250 nan 0.000 0.453 46 P HA -0.053 nan 4.420 nan 0.000 0.265 46 P C -0.426 176.916 177.300 0.071 0.000 1.187 46 P CA 0.154 63.323 63.100 0.115 0.000 0.766 46 P CB 0.412 32.140 31.700 0.046 0.000 0.820 47 L N 2.038 123.303 121.223 0.071 0.000 2.456 47 L HA 0.108 4.429 4.340 -0.031 0.000 0.272 47 L C 0.796 177.592 176.870 -0.123 0.000 1.189 47 L CA 0.474 55.237 54.840 -0.127 0.000 0.846 47 L CB 0.549 42.479 42.059 -0.216 0.000 1.111 47 L HN 0.390 nan 8.230 nan 0.000 0.475 48 S N 3.295 118.895 115.700 -0.167 0.000 2.498 48 S HA 0.496 4.947 4.470 -0.031 0.000 0.324 48 S C -0.742 173.715 174.600 -0.238 0.000 1.071 48 S CA -0.678 57.424 58.200 -0.163 0.000 1.113 48 S CB 0.875 64.004 63.200 -0.118 0.000 0.976 48 S HN 0.302 nan 8.310 nan 0.000 0.462 49 V N 5.161 124.905 119.914 -0.283 0.000 2.326 49 V HA 0.445 4.546 4.120 -0.031 0.000 0.281 49 V C -0.140 175.701 176.094 -0.423 0.000 1.015 49 V CA -0.660 61.357 62.300 -0.472 0.000 0.823 49 V CB 1.257 32.724 31.823 -0.593 0.000 1.009 49 V HN 0.859 nan 8.190 nan 0.000 0.436 50 S N 4.665 120.177 115.700 -0.314 0.000 2.457 50 S HA 0.429 4.881 4.470 -0.031 0.000 0.216 50 S C -0.080 174.551 174.600 0.053 0.000 1.392 50 S CA -0.369 57.760 58.200 -0.118 0.000 1.102 50 S CB 0.036 63.202 63.200 -0.057 0.000 1.114 50 S HN 0.656 nan 8.310 nan 0.000 0.484 51 Y N 0.685 120.966 120.300 -0.033 0.000 2.458 51 Y HA 0.143 4.676 4.550 -0.028 0.000 0.256 51 Y C 1.716 177.610 175.900 -0.009 0.000 1.159 51 Y CA -1.428 56.655 58.100 -0.027 0.000 1.261 51 Y CB -0.538 37.901 38.460 -0.035 0.000 1.119 51 Y HN 0.480 nan 8.280 nan 0.000 0.524 52 D N 0.150 120.627 120.400 0.129 0.000 2.149 52 D HA -0.192 4.429 4.640 -0.031 0.000 0.194 52 D C 1.472 177.816 176.300 0.074 0.000 1.001 52 D CA 1.605 55.650 54.000 0.075 0.000 0.849 52 D CB 0.390 41.214 40.800 0.039 0.000 0.939 52 D HN 0.076 nan 8.370 nan 0.000 0.449 53 Q N -0.291 119.559 119.800 0.083 0.000 2.247 53 Q HA 0.336 4.657 4.340 -0.031 0.000 0.204 53 Q C -0.125 175.935 176.000 0.100 0.000 0.872 53 Q CA 0.026 55.875 55.803 0.075 0.000 0.951 53 Q CB 0.497 29.270 28.738 0.060 0.000 1.099 53 Q HN 0.319 nan 8.270 nan 0.000 0.501 54 A N 1.341 124.231 122.820 0.118 0.000 2.584 54 A HA 0.116 4.417 4.320 -0.031 0.000 0.239 54 A C 0.276 178.018 177.584 0.263 0.000 1.043 54 A CA 0.762 52.896 52.037 0.162 0.000 0.756 54 A CB 0.066 19.091 19.000 0.043 0.000 0.963 54 A HN 0.055 nan 8.150 nan 0.000 0.511 55 T N 2.428 117.186 114.554 0.340 0.000 2.934 55 T HA 0.485 4.817 4.350 -0.031 0.000 0.328 55 T C 0.202 174.980 174.700 0.131 0.000 1.068 55 T CA 0.033 62.260 62.100 0.211 0.000 1.018 55 T CB -0.399 68.538 68.868 0.115 0.000 1.009 55 T HN 1.212 nan 8.240 nan 0.000 0.471 56 S N 4.567 120.201 115.700 -0.110 0.000 2.585 56 S HA 0.455 4.906 4.470 -0.031 0.000 0.273 56 S C 0.981 175.432 174.600 -0.248 0.000 1.339 56 S CA -0.688 57.163 58.200 -0.581 0.000 1.028 56 S CB 1.009 63.895 63.200 -0.525 0.000 0.906 56 S HN 0.696 nan 8.310 nan 0.000 0.528 57 L N 0.538 121.617 121.223 -0.239 0.000 2.586 57 L HA 0.492 4.814 4.340 -0.031 0.000 0.204 57 L C 1.192 178.035 176.870 -0.044 0.000 1.053 57 L CA 0.083 54.865 54.840 -0.096 0.000 0.856 57 L CB 0.259 42.277 42.059 -0.068 0.000 1.192 57 L HN 0.723 nan 8.230 nan 0.000 0.484 58 R N -0.298 120.169 120.500 -0.056 0.000 2.663 58 R HA 0.521 4.842 4.340 -0.031 0.000 0.267 58 R C -1.998 174.246 176.300 -0.093 0.000 1.038 58 R CA -0.553 55.531 56.100 -0.027 0.000 0.886 58 R CB 2.641 32.909 30.300 -0.055 0.000 1.249 58 R HN -0.037 nan 8.270 nan 0.000 0.463 59 I N 3.569 124.058 120.570 -0.134 0.000 2.509 59 I HA 0.506 4.657 4.170 -0.031 0.000 0.293 59 I C -1.812 174.201 176.117 -0.173 0.000 1.020 59 I CA -1.104 60.032 61.300 -0.274 0.000 1.088 59 I CB 1.773 39.405 38.000 -0.613 0.000 1.267 59 I HN 0.556 nan 8.210 nan 0.000 0.430 60 L N 7.828 128.979 121.223 -0.120 0.000 2.409 60 L HA 0.509 4.830 4.340 -0.031 0.000 0.272 60 L C -1.171 175.679 176.870 -0.033 0.000 0.980 60 L CA -0.306 54.486 54.840 -0.081 0.000 0.826 60 L CB 1.656 43.666 42.059 -0.082 0.000 1.268 60 L HN 0.617 nan 8.230 nan 0.000 0.407 61 N N 2.988 121.668 118.700 -0.033 0.000 2.415 61 N HA 0.132 4.853 4.740 -0.031 0.000 0.246 61 N C -0.129 175.351 175.510 -0.050 0.000 1.078 61 N CA -0.133 52.916 53.050 -0.002 0.000 0.942 61 N CB 0.609 39.099 38.487 0.004 0.000 1.140 61 N HN 0.750 nan 8.380 nan 0.000 0.501 62 N N 3.096 121.727 118.700 -0.115 0.000 2.276 62 N HA 0.148 4.870 4.740 -0.031 0.000 0.212 62 N C 1.068 176.489 175.510 -0.149 0.000 1.127 62 N CA 0.247 53.194 53.050 -0.171 0.000 0.834 62 N CB -0.050 38.267 38.487 -0.283 0.000 1.014 62 N HN 0.639 nan 8.380 nan 0.000 0.491 63 G N 0.606 109.380 108.800 -0.044 0.000 2.234 63 G HA2 -0.396 3.546 3.960 -0.031 0.000 0.260 63 G HA3 -0.396 3.546 3.960 -0.031 0.000 0.260 63 G C 0.698 175.756 174.900 0.262 0.000 0.987 63 G CA 0.876 46.020 45.100 0.073 0.000 0.625 63 G HN 0.788 nan 8.290 nan 0.000 0.532 64 H N -1.410 117.777 119.070 0.194 0.000 2.885 64 H HA 0.795 5.343 4.556 -0.013 0.000 0.260 64 H C 0.985 176.458 175.328 0.242 0.000 0.985 64 H CA 0.795 57.066 56.048 0.373 0.000 1.210 64 H CB 0.251 30.296 29.762 0.473 0.000 1.466 64 H HN 1.302 nan 8.280 nan 0.000 0.493 65 A N 0.624 123.432 122.820 -0.021 0.000 2.552 65 A HA 0.487 4.788 4.320 -0.031 0.000 0.308 65 A C -1.893 175.701 177.584 0.017 0.000 1.114 65 A CA -0.680 51.328 52.037 -0.048 0.000 0.610 65 A CB 0.271 19.179 19.000 -0.154 0.000 1.402 65 A HN 0.331 nan 8.150 nan 0.000 0.563 66 F N 0.125 120.123 119.950 0.080 0.000 2.495 66 F HA 0.754 5.248 4.527 -0.054 0.000 0.327 66 F C -0.517 175.255 175.800 -0.047 0.000 1.103 66 F CA -0.961 57.007 58.000 -0.054 0.000 0.949 66 F CB 1.172 40.099 39.000 -0.122 0.000 1.142 66 F HN 0.480 nan 8.300 nan 0.000 0.457 67 N N 2.038 120.744 118.700 0.010 0.000 2.400 67 N HA 0.517 5.238 4.740 -0.031 0.000 0.288 67 N C -1.496 173.909 175.510 -0.176 0.000 1.024 67 N CA -0.998 52.007 53.050 -0.076 0.000 0.894 67 N CB 2.494 40.929 38.487 -0.087 0.000 1.173 67 N HN 0.436 nan 8.380 nan 0.000 0.487 68 V N 2.391 122.045 119.914 -0.433 0.000 2.385 68 V HA 0.145 4.246 4.120 -0.031 0.000 0.269 68 V C 0.094 175.933 176.094 -0.424 0.000 1.043 68 V CA -0.162 61.761 62.300 -0.629 0.000 0.906 68 V CB 0.564 31.648 31.823 -1.232 0.000 0.995 68 V HN 0.671 nan 8.190 nan 0.000 0.467 69 E N 3.819 123.824 120.200 -0.324 0.000 2.202 69 E HA 0.608 4.939 4.350 -0.031 0.000 0.272 69 E C -1.328 175.079 176.600 -0.321 0.000 0.951 69 E CA -0.449 55.856 56.400 -0.157 0.000 0.813 69 E CB 1.939 31.569 29.700 -0.116 0.000 1.151 69 E HN 0.500 nan 8.360 nan 0.000 0.398 70 F N 0.766 120.711 119.950 -0.009 0.000 2.538 70 F HA 0.179 4.688 4.527 -0.030 0.000 0.325 70 F C 0.340 176.169 175.800 0.048 0.000 1.066 70 F CA -0.994 57.024 58.000 0.030 0.000 0.946 70 F CB 1.245 40.260 39.000 0.025 0.000 1.199 70 F HN 0.285 nan 8.300 nan 0.000 0.473 71 D N 1.932 122.449 120.400 0.195 0.000 2.338 71 D HA 0.056 4.677 4.640 -0.031 0.000 0.255 71 D C -0.057 176.370 176.300 0.211 0.000 1.237 71 D CA -0.058 54.038 54.000 0.161 0.000 0.883 71 D CB 0.472 41.341 40.800 0.115 0.000 1.087 71 D HN 0.535 nan 8.370 nan 0.000 0.485 72 D N 1.045 121.588 120.400 0.238 0.000 2.525 72 D HA -0.048 4.573 4.640 -0.031 0.000 0.229 72 D C 0.860 177.340 176.300 0.301 0.000 1.202 72 D CA -0.227 53.950 54.000 0.295 0.000 0.828 72 D CB -0.293 40.806 40.800 0.499 0.000 1.008 72 D HN 0.183 nan 8.370 nan 0.000 0.493 73 S N -1.325 114.496 115.700 0.202 0.000 2.562 73 S HA 0.058 4.509 4.470 -0.031 0.000 0.221 73 S C 0.729 175.412 174.600 0.139 0.000 0.975 73 S CA -0.044 58.259 58.200 0.171 0.000 0.918 73 S CB 0.051 63.323 63.200 0.119 0.000 0.772 73 S HN 0.265 nan 8.310 nan 0.000 0.531 74 Q N 0.274 120.146 119.800 0.120 0.000 2.587 74 Q HA 0.369 4.691 4.340 -0.031 0.000 0.293 74 Q C -1.766 174.268 176.000 0.057 0.000 1.083 74 Q CA -0.907 54.945 55.803 0.082 0.000 0.792 74 Q CB 1.051 29.828 28.738 0.065 0.000 1.484 74 Q HN 0.161 nan 8.270 nan 0.000 0.446 75 D N 1.393 121.810 120.400 0.029 0.000 2.508 75 D HA 0.143 4.764 4.640 -0.031 0.000 0.224 75 D C -1.157 175.149 176.300 0.009 0.000 1.171 75 D CA 0.366 54.364 54.000 -0.003 0.000 1.006 75 D CB -0.119 40.675 40.800 -0.010 0.000 1.073 75 D HN 0.225 nan 8.370 nan 0.000 0.513 76 K N 1.180 121.591 120.400 0.019 0.000 2.508 76 K HA 0.719 5.021 4.320 -0.031 0.000 0.260 76 K C -0.958 175.669 176.600 0.045 0.000 0.949 76 K CA -1.200 55.112 56.287 0.041 0.000 0.834 76 K CB 2.118 34.656 32.500 0.063 0.000 1.365 76 K HN 0.190 nan 8.250 nan 0.000 0.437 77 A N 0.459 123.334 122.820 0.092 0.000 1.758 77 A HA -0.087 4.214 4.320 -0.031 0.000 0.226 77 A C -0.832 176.847 177.584 0.160 0.000 1.327 77 A CA 0.023 52.163 52.037 0.172 0.000 0.681 77 A CB -1.432 17.549 19.000 -0.032 0.000 1.173 77 A HN 0.284 nan 8.150 nan 0.000 0.234 78 V N 3.876 123.889 119.914 0.165 0.000 2.577 78 V HA 0.670 4.771 4.120 -0.031 0.000 0.303 78 V C -0.004 176.078 176.094 -0.020 0.000 1.042 78 V CA -0.378 61.954 62.300 0.053 0.000 0.872 78 V CB 1.761 33.575 31.823 -0.016 0.000 0.998 78 V HN 1.231 nan 8.190 nan 0.000 0.423 79 L N 6.704 127.872 121.223 -0.093 0.000 2.307 79 L HA 0.803 5.124 4.340 -0.031 0.000 0.284 79 L C -0.217 176.545 176.870 -0.179 0.000 1.023 79 L CA 0.344 55.007 54.840 -0.294 0.000 0.810 79 L CB 1.047 42.649 42.059 -0.761 0.000 1.231 79 L HN 0.856 nan 8.230 nan 0.000 0.423 80 K N 2.957 123.246 120.400 -0.185 0.000 2.499 80 K HA 0.874 5.175 4.320 -0.031 0.000 0.284 80 K C 0.026 176.539 176.600 -0.145 0.000 1.039 80 K CA -0.548 55.671 56.287 -0.113 0.000 0.873 80 K CB 0.479 32.946 32.500 -0.055 0.000 1.545 80 K HN 0.946 nan 8.250 nan 0.000 0.402 81 G N -0.311 108.432 108.800 -0.095 0.000 2.552 81 G HA2 0.083 4.025 3.960 -0.031 0.000 0.265 81 G HA3 0.083 4.025 3.960 -0.031 0.000 0.265 81 G C 0.699 175.528 174.900 -0.119 0.000 1.234 81 G CA 0.919 45.972 45.100 -0.080 0.000 0.944 81 G HN 1.893 nan 8.290 nan 0.000 0.568 82 G N -0.670 108.081 108.800 -0.082 0.000 2.611 82 G HA2 -0.084 3.857 3.960 -0.031 0.000 0.301 82 G HA3 -0.084 3.857 3.960 -0.031 0.000 0.301 82 G C -0.384 174.514 174.900 -0.004 0.000 1.233 82 G CA 1.845 46.891 45.100 -0.090 0.000 0.993 82 G HN 1.549 nan 8.290 nan 0.000 0.553 83 P HA 0.263 nan 4.420 nan 0.000 0.255 83 P C 0.573 177.843 177.300 -0.049 0.000 1.248 83 P CA 0.272 63.367 63.100 -0.007 0.000 0.807 83 P CB -0.005 31.698 31.700 0.006 0.000 1.150 84 L N 0.282 121.445 121.223 -0.099 0.000 2.357 84 L HA 0.387 4.708 4.340 -0.031 0.000 0.273 84 L C 0.418 177.304 176.870 0.027 0.000 1.080 84 L CA -0.596 54.208 54.840 -0.061 0.000 0.803 84 L CB 0.461 42.423 42.059 -0.161 0.000 1.174 84 L HN -0.262 nan 8.230 nan 0.000 0.443 85 D N 1.647 122.101 120.400 0.090 0.000 2.168 85 D HA 0.530 5.152 4.640 -0.031 0.000 0.246 85 D C 0.514 176.866 176.300 0.087 0.000 1.050 85 D CA 0.569 54.606 54.000 0.061 0.000 0.857 85 D CB 1.871 42.696 40.800 0.043 0.000 1.169 85 D HN 0.763 nan 8.370 nan 0.000 0.453 86 G N 1.866 110.679 108.800 0.022 0.000 2.693 86 G HA2 -0.111 3.831 3.960 -0.031 0.000 0.226 86 G HA3 -0.111 3.831 3.960 -0.031 0.000 0.226 86 G C -0.365 174.550 174.900 0.024 0.000 1.354 86 G CA -0.104 44.980 45.100 -0.026 0.000 0.873 86 G HN 0.761 nan 8.290 nan 0.000 0.562 87 T N -2.512 111.985 114.554 -0.095 0.000 2.848 87 T HA 0.657 4.988 4.350 -0.031 0.000 0.285 87 T C -1.102 173.483 174.700 -0.192 0.000 0.995 87 T CA -0.645 61.424 62.100 -0.052 0.000 0.970 87 T CB 1.985 70.791 68.868 -0.103 0.000 0.976 87 T HN 0.879 nan 8.240 nan 0.000 0.441 88 Y N 0.968 121.150 120.300 -0.198 0.000 2.393 88 Y HA 0.619 5.150 4.550 -0.033 0.000 0.341 88 Y C 0.561 176.318 175.900 -0.238 0.000 0.988 88 Y CA -1.286 56.685 58.100 -0.216 0.000 1.078 88 Y CB 1.943 40.320 38.460 -0.139 0.000 1.203 88 Y HN 0.645 nan 8.280 nan 0.000 0.453 89 R N 3.125 123.399 120.500 -0.377 0.000 2.346 89 R HA 0.461 4.782 4.340 -0.031 0.000 0.311 89 R C -1.131 175.040 176.300 -0.216 0.000 0.983 89 R CA -1.018 54.824 56.100 -0.431 0.000 0.880 89 R CB 0.760 30.542 30.300 -0.863 0.000 1.100 89 R HN 0.722 nan 8.270 nan 0.000 0.453 90 L N 5.649 126.849 121.223 -0.038 0.000 2.499 90 L HA 0.080 4.401 4.340 -0.031 0.000 0.273 90 L C 0.452 177.273 176.870 -0.081 0.000 1.195 90 L CA 0.894 55.581 54.840 -0.255 0.000 0.882 90 L CB 0.711 42.479 42.059 -0.484 0.000 1.133 90 L HN 0.878 nan 8.230 nan 0.000 0.483 91 I N 2.255 122.840 120.570 0.025 0.000 3.971 91 I HA 0.186 4.337 4.170 -0.031 0.000 0.303 91 I C -0.312 175.921 176.117 0.193 0.000 1.233 91 I CA 0.015 61.442 61.300 0.212 0.000 1.346 91 I CB 0.295 38.487 38.000 0.320 0.000 1.273 91 I HN 0.883 nan 8.210 nan 0.000 0.448 92 Q N 0.383 120.253 119.800 0.117 0.000 2.633 92 Q HA 0.403 4.724 4.340 -0.031 0.000 0.289 92 Q C -1.228 174.878 176.000 0.177 0.000 0.940 92 Q CA -0.815 55.099 55.803 0.185 0.000 0.785 92 Q CB 1.406 30.181 28.738 0.062 0.000 1.467 92 Q HN 0.165 nan 8.270 nan 0.000 0.401 93 F N -1.353 118.692 119.950 0.158 0.000 2.603 93 F HA 0.933 5.445 4.527 -0.024 0.000 0.317 93 F C -0.759 175.015 175.800 -0.045 0.000 1.066 93 F CA -0.597 57.389 58.000 -0.023 0.000 0.941 93 F CB 1.950 40.892 39.000 -0.097 0.000 1.291 93 F HN 0.881 nan 8.300 nan 0.000 0.472 94 H N -0.885 118.240 119.070 0.093 0.000 2.918 94 H HA 0.595 5.136 4.556 -0.025 0.000 0.303 94 H C -2.311 172.776 175.328 -0.401 0.000 1.380 94 H CA -1.165 54.768 56.048 -0.192 0.000 1.134 94 H CB 1.541 31.204 29.762 -0.165 0.000 1.842 94 H HN 0.677 nan 8.280 nan 0.000 0.533 95 F N -0.205 119.665 119.950 -0.133 0.000 2.611 95 F HA 0.495 4.999 4.527 -0.039 0.000 0.324 95 F C 0.118 175.923 175.800 0.008 0.000 1.061 95 F CA -0.676 57.342 58.000 0.031 0.000 0.954 95 F CB 1.934 41.013 39.000 0.132 0.000 1.301 95 F HN 0.408 nan 8.300 nan 0.000 0.482 96 H N 0.130 119.524 119.070 0.541 0.000 2.589 96 H HA 0.363 4.905 4.556 -0.025 0.000 0.351 96 H C -1.475 174.182 175.328 0.549 0.000 1.074 96 H CA -0.913 55.344 56.048 0.349 0.000 1.203 96 H CB 2.018 31.955 29.762 0.292 0.000 1.558 96 H HN 0.815 nan 8.280 nan 0.000 0.522 97 W N 1.473 123.012 121.300 0.399 0.000 3.018 97 W HA 0.678 5.309 4.660 -0.048 0.000 0.352 97 W C -0.696 176.041 176.519 0.364 0.000 1.230 97 W CA -1.431 56.117 57.345 0.338 0.000 1.162 97 W CB 0.442 30.122 29.460 0.367 0.000 1.483 97 W HN 0.673 nan 8.180 nan 0.000 0.584 98 G N -0.124 108.987 108.800 0.518 0.000 2.488 98 G HA2 0.398 4.339 3.960 -0.031 0.000 0.318 98 G HA3 0.398 4.339 3.960 -0.031 0.000 0.318 98 G C 0.396 175.544 174.900 0.414 0.000 1.188 98 G CA -0.340 45.009 45.100 0.415 0.000 0.944 98 G HN 0.932 nan 8.290 nan 0.000 0.495 99 S N -1.085 114.809 115.700 0.323 0.000 2.527 99 S HA 0.236 4.687 4.470 -0.031 0.000 0.222 99 S C 0.671 175.383 174.600 0.187 0.000 0.985 99 S CA 0.145 58.493 58.200 0.246 0.000 0.921 99 S CB -0.344 62.978 63.200 0.203 0.000 0.772 99 S HN 0.330 nan 8.310 nan 0.000 0.529 100 L N 0.424 121.752 121.223 0.175 0.000 2.376 100 L HA 0.493 4.814 4.340 -0.031 0.000 0.258 100 L C -0.126 176.801 176.870 0.096 0.000 1.013 100 L CA -0.923 53.986 54.840 0.116 0.000 0.822 100 L CB 1.546 43.665 42.059 0.099 0.000 1.388 100 L HN -0.187 nan 8.230 nan 0.000 0.413 101 D N 1.051 121.486 120.400 0.058 0.000 2.312 101 D HA -0.063 4.559 4.640 -0.031 0.000 0.211 101 D C 1.748 178.056 176.300 0.014 0.000 0.964 101 D CA 1.120 55.145 54.000 0.040 0.000 0.877 101 D CB 0.097 40.908 40.800 0.018 0.000 0.924 101 D HN 0.822 nan 8.370 nan 0.000 0.515 102 G N 0.185 108.987 108.800 0.003 0.000 2.776 102 G HA2 -0.064 3.878 3.960 -0.031 0.000 0.209 102 G HA3 -0.064 3.878 3.960 -0.031 0.000 0.209 102 G C 0.515 175.372 174.900 -0.072 0.000 1.145 102 G CA 0.159 45.237 45.100 -0.037 0.000 0.791 102 G HN 0.375 nan 8.290 nan 0.000 0.530 103 Q N -3.753 116.010 119.800 -0.062 0.000 2.630 103 Q HA 0.589 4.910 4.340 -0.031 0.000 0.295 103 Q C 0.097 175.952 176.000 -0.242 0.000 0.944 103 Q CA -0.513 55.155 55.803 -0.225 0.000 0.766 103 Q CB 1.336 29.991 28.738 -0.140 0.000 1.471 103 Q HN 0.399 nan 8.270 nan 0.000 0.416 104 G N 0.425 108.802 108.800 -0.705 0.000 3.211 104 G HA2 -0.160 3.781 3.960 -0.031 0.000 0.202 104 G HA3 -0.160 3.781 3.960 -0.031 0.000 0.202 104 G C 0.087 174.787 174.900 -0.333 0.000 1.035 104 G CA 0.096 44.927 45.100 -0.449 0.000 0.846 104 G HN 1.118 nan 8.290 nan 0.000 0.464 105 S N 0.433 116.005 115.700 -0.213 0.000 2.600 105 S HA 0.605 5.056 4.470 -0.031 0.000 0.265 105 S C 0.821 175.422 174.600 0.002 0.000 1.325 105 S CA 0.586 58.845 58.200 0.098 0.000 1.002 105 S CB 2.075 65.495 63.200 0.367 0.000 0.921 105 S HN 0.358 nan 8.310 nan 0.000 0.554 106 E N 0.462 120.768 120.200 0.176 0.000 2.094 106 E HA 0.047 4.378 4.350 -0.031 0.000 0.193 106 E C -0.116 176.482 176.600 -0.003 0.000 0.950 106 E CA 0.397 56.857 56.400 0.101 0.000 0.842 106 E CB -0.201 29.498 29.700 -0.002 0.000 0.816 106 E HN 0.759 nan 8.360 nan 0.000 0.465 107 H N 0.748 119.931 119.070 0.189 0.000 2.690 107 H HA 0.116 4.653 4.556 -0.032 0.000 0.365 107 H C 0.143 175.621 175.328 0.251 0.000 1.142 107 H CA 0.507 56.673 56.048 0.197 0.000 1.417 107 H CB 0.881 30.809 29.762 0.278 0.000 1.446 107 H HN 0.045 nan 8.280 nan 0.000 0.599 108 T N -1.079 113.581 114.554 0.177 0.000 2.924 108 T HA 0.627 4.959 4.350 -0.031 0.000 0.291 108 T C -0.827 173.842 174.700 -0.053 0.000 1.045 108 T CA -1.009 61.098 62.100 0.011 0.000 1.015 108 T CB 1.244 70.078 68.868 -0.056 0.000 1.103 108 T HN 0.272 nan 8.240 nan 0.000 0.496 109 V N 2.435 122.265 119.914 -0.140 0.000 2.376 109 V HA 0.342 4.443 4.120 -0.031 0.000 0.287 109 V C -0.527 175.479 176.094 -0.146 0.000 1.015 109 V CA -0.656 61.538 62.300 -0.177 0.000 0.834 109 V CB 0.824 32.581 31.823 -0.109 0.000 1.001 109 V HN 1.115 nan 8.190 nan 0.000 0.428 110 D N 5.017 125.331 120.400 -0.143 0.000 2.701 110 D HA -0.186 4.436 4.640 -0.031 0.000 0.235 110 D C 1.070 177.318 176.300 -0.086 0.000 1.155 110 D CA 0.965 54.911 54.000 -0.089 0.000 0.649 110 D CB -0.422 40.347 40.800 -0.052 0.000 1.050 110 D HN 0.817 nan 8.370 nan 0.000 0.425 111 K N -2.801 117.541 120.400 -0.098 0.000 3.547 111 K HA -0.261 4.040 4.320 -0.031 0.000 0.309 111 K C 0.578 177.103 176.600 -0.125 0.000 1.324 111 K CA 1.303 57.535 56.287 -0.091 0.000 0.988 111 K CB -1.409 31.052 32.500 -0.066 0.000 1.261 111 K HN 0.595 nan 8.250 nan 0.000 0.444 112 K N 2.479 122.777 120.400 -0.170 0.000 2.379 112 K HA 0.104 4.406 4.320 -0.031 0.000 0.284 112 K C -0.459 175.962 176.600 -0.299 0.000 1.044 112 K CA 0.214 56.344 56.287 -0.262 0.000 0.974 112 K CB 0.471 32.755 32.500 -0.360 0.000 0.962 112 K HN -0.013 nan 8.250 nan 0.000 0.474 113 K N 3.749 123.970 120.400 -0.299 0.000 2.213 113 K HA 0.174 4.475 4.320 -0.031 0.000 0.270 113 K C -0.878 175.540 176.600 -0.304 0.000 1.002 113 K CA -0.599 55.528 56.287 -0.267 0.000 0.868 113 K CB 0.853 33.182 32.500 -0.284 0.000 1.093 113 K HN 0.391 nan 8.250 nan 0.000 0.454 114 Y N 0.147 120.326 120.300 -0.202 0.000 2.340 114 Y HA 0.142 4.672 4.550 -0.032 0.000 0.327 114 Y C 1.505 177.384 175.900 -0.034 0.000 1.321 114 Y CA -0.037 58.003 58.100 -0.100 0.000 1.433 114 Y CB 0.846 39.291 38.460 -0.025 0.000 1.373 114 Y HN 0.722 nan 8.280 nan 0.000 0.538 115 A N 0.643 123.592 122.820 0.216 0.000 2.067 115 A HA 0.383 4.684 4.320 -0.031 0.000 0.219 115 A C 0.729 178.456 177.584 0.237 0.000 1.158 115 A CA 1.515 53.644 52.037 0.152 0.000 0.661 115 A CB -0.560 18.511 19.000 0.119 0.000 0.801 115 A HN 0.769 nan 8.150 nan 0.000 0.452 116 A N -1.725 121.286 122.820 0.319 0.000 2.566 116 A HA 0.641 4.942 4.320 -0.031 0.000 0.290 116 A C -1.078 176.772 177.584 0.443 0.000 1.071 116 A CA -0.213 52.081 52.037 0.429 0.000 0.658 116 A CB 0.599 19.904 19.000 0.508 0.000 1.285 116 A HN 0.223 nan 8.150 nan 0.000 0.427 117 E N 0.020 120.497 120.200 0.461 0.000 2.290 117 E HA 0.521 4.852 4.350 -0.031 0.000 0.274 117 E C -1.980 174.705 176.600 0.140 0.000 0.889 117 E CA -0.658 55.916 56.400 0.290 0.000 0.760 117 E CB 1.767 31.604 29.700 0.228 0.000 1.206 117 E HN 0.836 nan 8.360 nan 0.000 0.419 118 L N 4.593 125.825 121.223 0.015 0.000 2.289 118 L HA 0.424 4.745 4.340 -0.031 0.000 0.285 118 L C -1.477 175.282 176.870 -0.184 0.000 1.049 118 L CA -0.070 54.574 54.840 -0.328 0.000 0.804 118 L CB 0.966 42.848 42.059 -0.294 0.000 1.195 118 L HN 0.628 nan 8.230 nan 0.000 0.428 119 H N 5.579 124.468 119.070 -0.301 0.000 2.638 119 H HA 0.453 4.989 4.556 -0.033 0.000 0.317 119 H C -1.021 174.178 175.328 -0.215 0.000 1.006 119 H CA -0.836 55.108 56.048 -0.173 0.000 1.222 119 H CB 1.316 30.966 29.762 -0.187 0.000 1.419 119 H HN 0.512 nan 8.280 nan 0.000 0.489 120 L N 4.749 126.004 121.223 0.053 0.000 2.257 120 L HA 0.268 4.589 4.340 -0.031 0.000 0.290 120 L C -0.412 176.407 176.870 -0.085 0.000 1.044 120 L CA -0.650 54.194 54.840 0.006 0.000 0.810 120 L CB 1.069 43.194 42.059 0.110 0.000 1.193 120 L HN 0.347 nan 8.230 nan 0.000 0.425 121 V N 2.797 122.612 119.914 -0.164 0.000 2.427 121 V HA 0.404 4.506 4.120 -0.031 0.000 0.286 121 V C -0.583 175.384 176.094 -0.212 0.000 1.034 121 V CA -0.662 61.611 62.300 -0.045 0.000 0.893 121 V CB 1.164 33.078 31.823 0.153 0.000 0.982 121 V HN 0.642 nan 8.190 nan 0.000 0.452 122 H N 3.146 122.307 119.070 0.152 0.000 2.717 122 H HA 0.585 5.124 4.556 -0.028 0.000 0.366 122 H C -0.827 174.718 175.328 0.362 0.000 1.132 122 H CA -0.697 55.454 56.048 0.172 0.000 1.180 122 H CB 1.443 31.252 29.762 0.079 0.000 1.678 122 H HN 0.792 nan 8.280 nan 0.000 0.537 123 W N 1.424 122.962 121.300 0.396 0.000 2.606 123 W HA 0.442 5.082 4.660 -0.032 0.000 0.332 123 W C -0.564 175.986 176.519 0.052 0.000 1.052 123 W CA -0.909 56.607 57.345 0.285 0.000 1.223 123 W CB 0.877 30.488 29.460 0.250 0.000 1.383 123 W HN 0.457 nan 8.180 nan 0.000 0.524 124 N N 3.161 121.859 118.700 -0.003 0.000 2.434 124 N HA -0.025 4.697 4.740 -0.031 0.000 0.268 124 N C 0.574 175.979 175.510 -0.174 0.000 1.256 124 N CA 0.616 53.279 53.050 -0.645 0.000 0.914 124 N CB 0.843 38.990 38.487 -0.568 0.000 1.088 124 N HN 0.532 nan 8.380 nan 0.000 0.478 128 Y N 1.558 121.904 120.300 0.076 0.000 2.458 128 Y HA 0.364 4.895 4.550 -0.031 0.000 0.256 128 Y C 1.758 177.691 175.900 0.054 0.000 1.159 128 Y CA 0.477 58.605 58.100 0.047 0.000 1.261 128 Y CB 1.252 39.718 38.460 0.011 0.000 1.119 128 Y HN 0.448 nan 8.280 nan 0.000 0.524 129 G N 0.538 109.502 108.800 0.274 0.000 2.458 129 G HA2 -0.326 3.615 3.960 -0.031 0.000 0.237 129 G HA3 -0.326 3.615 3.960 -0.031 0.000 0.237 129 G C -0.003 174.860 174.900 -0.061 0.000 1.113 129 G CA 0.731 45.940 45.100 0.182 0.000 0.655 129 G HN 0.473 nan 8.290 nan 0.000 0.513 130 D N -1.971 118.195 120.400 -0.391 0.000 2.692 130 D HA 0.520 5.141 4.640 -0.031 0.000 0.303 130 D C 0.576 176.257 176.300 -1.032 0.000 1.278 130 D CA -0.285 53.083 54.000 -1.053 0.000 0.852 130 D CB -0.187 40.317 40.800 -0.492 0.000 1.375 130 D HN 0.277 nan 8.370 nan 0.000 0.453 131 F N 0.814 119.990 119.950 -1.290 0.000 2.134 131 F HA 0.109 4.621 4.527 -0.026 0.000 0.299 131 F C 2.169 177.783 175.800 -0.310 0.000 1.097 131 F CA 2.505 60.069 58.000 -0.728 0.000 1.264 131 F CB -0.383 38.301 39.000 -0.527 0.000 1.001 131 F HN 0.500 nan 8.300 nan 0.000 0.479 132 G N 0.189 108.916 108.800 -0.120 0.000 2.422 132 G HA2 -0.223 3.718 3.960 -0.031 0.000 0.218 132 G HA3 -0.223 3.718 3.960 -0.031 0.000 0.218 132 G C 1.674 176.447 174.900 -0.212 0.000 1.146 132 G CA 0.676 45.708 45.100 -0.113 0.000 0.769 132 G HN 0.166 nan 8.290 nan 0.000 0.547 133 K N 0.988 121.265 120.400 -0.205 0.000 2.116 133 K HA 0.234 4.535 4.320 -0.031 0.000 0.203 133 K C 2.804 179.247 176.600 -0.262 0.000 1.052 133 K CA 0.959 57.137 56.287 -0.182 0.000 0.952 133 K CB -0.966 31.477 32.500 -0.096 0.000 0.729 133 K HN 0.223 nan 8.250 nan 0.000 0.446 134 A N 1.393 124.071 122.820 -0.236 0.000 1.917 134 A HA -0.161 4.140 4.320 -0.031 0.000 0.219 134 A C 2.236 179.620 177.584 -0.334 0.000 1.182 134 A CA 2.245 54.160 52.037 -0.204 0.000 0.633 134 A CB -0.991 18.017 19.000 0.014 0.000 0.819 134 A HN 0.156 nan 8.150 nan 0.000 0.448 135 V N -2.755 116.877 119.914 -0.470 0.000 3.078 135 V HA -0.158 3.943 4.120 -0.031 0.000 0.265 135 V C 1.553 177.495 176.094 -0.253 0.000 1.122 135 V CA 1.809 63.873 62.300 -0.393 0.000 1.141 135 V CB -0.841 30.703 31.823 -0.465 0.000 0.735 135 V HN 0.546 nan 8.190 nan 0.000 0.498 136 Q N 0.214 119.856 119.800 -0.263 0.000 2.403 136 Q HA 0.223 4.544 4.340 -0.031 0.000 0.203 136 Q C 0.249 176.109 176.000 -0.233 0.000 0.932 136 Q CA 0.367 56.047 55.803 -0.206 0.000 0.945 136 Q CB 0.189 28.821 28.738 -0.176 0.000 1.045 136 Q HN 0.722 nan 8.270 nan 0.000 0.511 137 Q N 0.167 119.779 119.800 -0.313 0.000 2.301 137 Q HA 0.288 4.609 4.340 -0.031 0.000 0.267 137 Q C -1.912 174.001 176.000 -0.145 0.000 1.035 137 Q CA -2.133 53.473 55.803 -0.328 0.000 0.856 137 Q CB 1.225 29.511 28.738 -0.755 0.000 1.337 137 Q HN -0.141 nan 8.270 nan 0.000 0.450 138 P HA -0.071 nan 4.420 nan 0.000 0.229 138 P C 0.038 177.366 177.300 0.047 0.000 1.160 138 P CA 1.056 64.155 63.100 -0.001 0.000 0.777 138 P CB 0.328 32.039 31.700 0.018 0.000 0.814 139 D N -1.640 118.822 120.400 0.103 0.000 2.772 139 D HA 0.167 4.788 4.640 -0.031 0.000 0.272 139 D C 1.442 177.935 176.300 0.321 0.000 1.314 139 D CA -0.527 53.594 54.000 0.201 0.000 0.835 139 D CB -0.834 40.101 40.800 0.225 0.000 1.080 139 D HN -0.003 nan 8.370 nan 0.000 0.482 140 G N 0.119 109.033 108.800 0.191 0.000 2.430 140 G HA2 0.146 4.088 3.960 -0.031 0.000 0.216 140 G HA3 0.146 4.088 3.960 -0.031 0.000 0.216 140 G C 0.594 175.683 174.900 0.315 0.000 1.146 140 G CA 0.206 45.432 45.100 0.210 0.000 0.793 140 G HN 0.282 nan 8.290 nan 0.000 0.537 141 L N -0.016 121.362 121.223 0.258 0.000 2.341 141 L HA 0.735 5.056 4.340 -0.031 0.000 0.267 141 L C -0.689 176.218 176.870 0.062 0.000 1.009 141 L CA -1.119 53.873 54.840 0.254 0.000 0.819 141 L CB 2.443 44.542 42.059 0.067 0.000 1.323 141 L HN 0.044 nan 8.230 nan 0.000 0.425 142 A N 2.256 125.034 122.820 -0.070 0.000 2.335 142 A HA 0.740 5.042 4.320 -0.031 0.000 0.304 142 A C -1.017 176.412 177.584 -0.259 0.000 1.118 142 A CA -0.447 51.317 52.037 -0.455 0.000 0.757 142 A CB 1.486 19.898 19.000 -0.981 0.000 1.188 142 A HN 0.346 nan 8.150 nan 0.000 0.460 143 V N 3.287 122.882 119.914 -0.533 0.000 2.417 143 V HA 0.431 4.533 4.120 -0.031 0.000 0.291 143 V C -0.485 175.401 176.094 -0.347 0.000 1.024 143 V CA -0.550 61.446 62.300 -0.506 0.000 0.861 143 V CB 1.382 32.506 31.823 -1.165 0.000 0.985 143 V HN 0.821 nan 8.190 nan 0.000 0.436 144 L N 5.040 126.229 121.223 -0.056 0.000 2.257 144 L HA 0.850 5.171 4.340 -0.031 0.000 0.290 144 L C 0.445 177.392 176.870 0.127 0.000 1.044 144 L CA 0.340 55.185 54.840 0.008 0.000 0.810 144 L CB 0.906 42.987 42.059 0.037 0.000 1.193 144 L HN 0.700 nan 8.230 nan 0.000 0.425 145 G N 6.314 115.224 108.800 0.183 0.000 2.379 145 G HA2 0.661 4.602 3.960 -0.031 0.000 0.327 145 G HA3 0.661 4.602 3.960 -0.031 0.000 0.327 145 G C -1.000 173.852 174.900 -0.080 0.000 1.145 145 G CA -0.473 44.772 45.100 0.242 0.000 0.905 145 G HN 0.615 nan 8.290 nan 0.000 0.466 146 I N 1.584 122.077 120.570 -0.128 0.000 2.499 146 I HA 0.307 4.458 4.170 -0.031 0.000 0.288 146 I C -0.850 175.142 176.117 -0.209 0.000 1.048 146 I CA -0.642 60.550 61.300 -0.179 0.000 1.062 146 I CB 2.113 40.087 38.000 -0.043 0.000 1.238 146 I HN 0.245 nan 8.210 nan 0.000 0.426 147 F N 5.773 125.674 119.950 -0.082 0.000 2.389 147 F HA 0.399 4.907 4.527 -0.032 0.000 0.337 147 F C -0.008 175.722 175.800 -0.116 0.000 1.112 147 F CA -0.392 57.465 58.000 -0.239 0.000 1.192 147 F CB 0.643 39.071 39.000 -0.954 0.000 1.185 147 F HN 0.147 nan 8.300 nan 0.000 0.552 148 L N 2.955 124.324 121.223 0.243 0.000 2.341 148 L HA 0.443 4.765 4.340 -0.031 0.000 0.278 148 L C -0.289 176.750 176.870 0.282 0.000 1.005 148 L CA -0.735 54.241 54.840 0.225 0.000 0.818 148 L CB 1.655 43.856 42.059 0.236 0.000 1.259 148 L HN 0.597 nan 8.230 nan 0.000 0.418 149 K N 1.820 122.365 120.400 0.242 0.000 2.281 149 K HA 0.807 5.108 4.320 -0.031 0.000 0.242 149 K C -1.216 175.446 176.600 0.102 0.000 0.971 149 K CA -0.911 55.511 56.287 0.226 0.000 0.834 149 K CB 2.007 34.661 32.500 0.256 0.000 1.181 149 K HN 0.170 nan 8.250 nan 0.000 0.435 150 V N 1.685 121.635 119.914 0.061 0.000 2.406 150 V HA 0.506 4.607 4.120 -0.031 0.000 0.272 150 V C 0.437 176.540 176.094 0.014 0.000 1.043 150 V CA 0.615 62.923 62.300 0.013 0.000 0.915 150 V CB 0.397 32.218 31.823 -0.003 0.000 0.988 150 V HN 1.103 nan 8.190 nan 0.000 0.466 151 G N 3.544 112.347 108.800 0.005 0.000 3.074 151 G HA2 0.195 4.137 3.960 -0.031 0.000 0.127 151 G HA3 0.195 4.137 3.960 -0.031 0.000 0.127 151 G C -0.223 174.676 174.900 -0.002 0.000 1.216 151 G CA -0.137 44.967 45.100 0.006 0.000 1.390 151 G HN 0.529 nan 8.290 nan 0.000 0.676 152 S N 1.033 116.736 115.700 0.005 0.000 2.568 152 S HA 0.531 4.982 4.470 -0.031 0.000 0.282 152 S C 0.785 175.384 174.600 -0.002 0.000 1.338 152 S CA 0.207 58.409 58.200 0.002 0.000 1.045 152 S CB 1.137 64.342 63.200 0.009 0.000 0.873 152 S HN 1.197 nan 8.310 nan 0.000 0.516 153 A N 1.967 124.782 122.820 -0.008 0.000 2.406 153 A HA 0.369 4.670 4.320 -0.031 0.000 0.243 153 A C 0.274 177.863 177.584 0.009 0.000 1.082 153 A CA -0.123 51.907 52.037 -0.012 0.000 0.786 153 A CB 0.041 19.033 19.000 -0.013 0.000 1.029 153 A HN 0.618 nan 8.150 nan 0.000 0.495 154 K N 2.044 122.454 120.400 0.016 0.000 2.299 154 K HA 0.447 4.748 4.320 -0.031 0.000 0.268 154 K C -2.253 174.386 176.600 0.065 0.000 1.075 154 K CA -2.110 54.205 56.287 0.047 0.000 0.936 154 K CB 1.083 33.624 32.500 0.070 0.000 1.228 154 K HN 0.277 nan 8.250 nan 0.000 0.454 155 P HA -0.096 nan 4.420 nan 0.000 0.218 155 P C 0.906 178.270 177.300 0.107 0.000 1.148 155 P CA 1.021 64.161 63.100 0.066 0.000 0.822 155 P CB 0.278 32.006 31.700 0.046 0.000 0.784 156 G N -0.602 108.270 108.800 0.120 0.000 2.559 156 G HA2 -0.179 3.763 3.960 -0.031 0.000 0.216 156 G HA3 -0.179 3.763 3.960 -0.031 0.000 0.216 156 G C 1.289 176.399 174.900 0.350 0.000 1.126 156 G CA 0.122 45.327 45.100 0.174 0.000 0.778 156 G HN 0.235 nan 8.290 nan 0.000 0.543 157 L N -0.155 121.240 121.223 0.287 0.000 2.341 157 L HA 0.244 4.565 4.340 -0.031 0.000 0.214 157 L C 2.546 179.570 176.870 0.258 0.000 1.115 157 L CA 1.163 56.195 54.840 0.320 0.000 0.820 157 L CB -0.060 42.120 42.059 0.202 0.000 0.944 157 L HN 0.200 nan 8.230 nan 0.000 0.452 158 Q N -0.094 119.825 119.800 0.199 0.000 2.124 158 Q HA -0.193 4.128 4.340 -0.031 0.000 0.202 158 Q C 2.029 178.127 176.000 0.163 0.000 0.977 158 Q CA 1.652 57.532 55.803 0.129 0.000 0.850 158 Q CB -0.045 28.745 28.738 0.087 0.000 0.901 158 Q HN 0.305 nan 8.270 nan 0.000 0.429 159 K N -0.546 120.016 120.400 0.270 0.000 2.103 159 K HA -0.099 4.202 4.320 -0.031 0.000 0.207 159 K C 2.020 178.815 176.600 0.325 0.000 1.048 159 K CA 1.350 57.823 56.287 0.309 0.000 0.930 159 K CB -0.446 32.300 32.500 0.410 0.000 0.716 159 K HN 0.174 nan 8.250 nan 0.000 0.444 160 V N 1.102 121.161 119.914 0.242 0.000 2.307 160 V HA -0.186 3.915 4.120 -0.031 0.000 0.245 160 V C 2.521 178.513 176.094 -0.170 0.000 1.045 160 V CA 1.280 63.539 62.300 -0.069 0.000 1.024 160 V CB -0.444 31.364 31.823 -0.025 0.000 0.651 160 V HN -0.027 nan 8.190 nan 0.000 0.449 161 V N 0.318 120.212 119.914 -0.034 0.000 2.332 161 V HA -0.286 3.816 4.120 -0.031 0.000 0.248 161 V C 2.253 178.289 176.094 -0.097 0.000 1.055 161 V CA 2.265 64.524 62.300 -0.069 0.000 1.038 161 V CB -0.680 31.124 31.823 -0.033 0.000 0.651 161 V HN 0.565 nan 8.190 nan 0.000 0.450 162 D N -0.746 119.634 120.400 -0.034 0.000 2.224 162 D HA -0.093 4.529 4.640 -0.031 0.000 0.205 162 D C 1.946 178.215 176.300 -0.051 0.000 0.965 162 D CA 0.986 54.971 54.000 -0.025 0.000 0.852 162 D CB 0.046 40.860 40.800 0.024 0.000 0.947 162 D HN 0.355 nan 8.370 nan 0.000 0.494 163 V N 0.617 120.482 119.914 -0.082 0.000 3.306 163 V HA -0.035 4.067 4.120 -0.031 0.000 0.264 163 V C 2.109 178.073 176.094 -0.217 0.000 1.149 163 V CA 0.426 62.661 62.300 -0.109 0.000 1.143 163 V CB -0.194 31.585 31.823 -0.074 0.000 0.767 163 V HN 0.146 nan 8.190 nan 0.000 0.476 164 L N -0.350 120.694 121.223 -0.298 0.000 2.127 164 L HA -0.193 4.129 4.340 -0.031 0.000 0.211 164 L C 2.329 179.082 176.870 -0.194 0.000 1.089 164 L CA 1.778 56.418 54.840 -0.333 0.000 0.757 164 L CB -0.929 40.893 42.059 -0.395 0.000 0.899 164 L HN 0.345 nan 8.230 nan 0.000 0.434 165 D N 0.252 120.571 120.400 -0.135 0.000 2.149 165 D HA -0.213 4.408 4.640 -0.031 0.000 0.194 165 D C 2.295 178.546 176.300 -0.081 0.000 1.001 165 D CA 2.111 56.058 54.000 -0.088 0.000 0.849 165 D CB -0.092 40.669 40.800 -0.064 0.000 0.939 165 D HN 0.458 nan 8.370 nan 0.000 0.449 166 S N 0.276 115.921 115.700 -0.092 0.000 2.522 166 S HA -0.046 4.406 4.470 -0.031 0.000 0.227 166 S C 1.548 176.098 174.600 -0.084 0.000 0.986 166 S CA 0.001 58.156 58.200 -0.075 0.000 0.929 166 S CB -0.439 62.723 63.200 -0.063 0.000 0.769 166 S HN 0.452 nan 8.310 nan 0.000 0.529 167 I N -2.311 118.191 120.570 -0.113 0.000 3.176 167 I HA 0.525 4.676 4.170 -0.031 0.000 0.339 167 I C 0.984 177.053 176.117 -0.081 0.000 1.505 167 I CA -0.774 60.464 61.300 -0.103 0.000 0.969 167 I CB 0.483 38.399 38.000 -0.141 0.000 1.636 167 I HN -0.068 nan 8.210 nan 0.000 0.523 168 K N 1.679 122.041 120.400 -0.063 0.000 2.103 168 K HA -0.054 4.247 4.320 -0.031 0.000 0.207 168 K C 0.662 177.251 176.600 -0.019 0.000 1.048 168 K CA 1.856 58.117 56.287 -0.043 0.000 0.930 168 K CB 0.102 32.582 32.500 -0.033 0.000 0.716 168 K HN 0.713 nan 8.250 nan 0.000 0.444 169 T N -1.542 113.002 114.554 -0.016 0.000 2.912 169 T HA 0.244 4.575 4.350 -0.031 0.000 0.288 169 T C -0.728 173.971 174.700 -0.002 0.000 1.030 169 T CA -1.131 60.969 62.100 -0.000 0.000 1.020 169 T CB 1.865 70.733 68.868 -0.001 0.000 1.056 169 T HN 0.088 nan 8.240 nan 0.000 0.480 170 K N 0.501 120.908 120.400 0.012 0.000 2.543 170 K HA 0.228 4.530 4.320 -0.031 0.000 0.279 170 K C 1.490 178.074 176.600 -0.026 0.000 1.001 170 K CA 1.508 57.794 56.287 -0.002 0.000 1.088 170 K CB -0.739 31.762 32.500 0.002 0.000 0.863 170 K HN 1.174 nan 8.250 nan 0.000 0.488 171 G N 3.067 111.844 108.800 -0.039 0.000 2.205 171 G HA2 -0.291 3.650 3.960 -0.031 0.000 0.261 171 G HA3 -0.291 3.650 3.960 -0.031 0.000 0.261 171 G C -0.270 174.606 174.900 -0.041 0.000 0.980 171 G CA 0.361 45.435 45.100 -0.043 0.000 0.632 171 G HN 0.617 nan 8.290 nan 0.000 0.533 172 K N 1.294 121.671 120.400 -0.039 0.000 2.298 172 K HA 0.489 4.790 4.320 -0.031 0.000 0.280 172 K C 0.449 177.015 176.600 -0.057 0.000 1.032 172 K CA 0.666 56.926 56.287 -0.045 0.000 0.958 172 K CB 1.219 33.692 32.500 -0.045 0.000 0.978 172 K HN 0.560 nan 8.250 nan 0.000 0.472 173 S N 0.192 115.859 115.700 -0.056 0.000 2.599 173 S HA 0.818 5.269 4.470 -0.031 0.000 0.287 173 S C -1.183 173.382 174.600 -0.058 0.000 1.105 173 S CA -1.045 57.116 58.200 -0.065 0.000 0.899 173 S CB 2.199 65.365 63.200 -0.057 0.000 1.100 173 S HN 0.629 nan 8.310 nan 0.000 0.482 174 A N 1.577 124.359 122.820 -0.062 0.000 2.437 174 A HA 0.584 4.885 4.320 -0.031 0.000 0.293 174 A C -0.532 177.057 177.584 0.008 0.000 1.038 174 A CA -0.694 51.324 52.037 -0.031 0.000 0.708 174 A CB 0.983 19.959 19.000 -0.040 0.000 1.251 174 A HN 0.999 nan 8.150 nan 0.000 0.409 175 D N 0.776 121.188 120.400 0.021 0.000 2.443 175 D HA 0.141 4.763 4.640 -0.031 0.000 0.234 175 D C -1.009 175.373 176.300 0.137 0.000 1.172 175 D CA 0.736 54.761 54.000 0.042 0.000 0.878 175 D CB 0.535 41.343 40.800 0.014 0.000 1.204 175 D HN 0.436 nan 8.370 nan 0.000 0.453 176 F N 1.572 121.469 119.950 -0.088 0.000 3.256 176 F HA 0.125 4.641 4.527 -0.019 0.000 0.406 176 F C -0.632 175.120 175.800 -0.080 0.000 1.157 176 F CA -0.369 57.577 58.000 -0.091 0.000 1.278 176 F CB 0.467 39.377 39.000 -0.150 0.000 2.424 176 F HN 0.415 nan 8.300 nan 0.000 0.675 177 T N -0.618 113.807 114.554 -0.215 0.000 2.944 177 T HA 0.375 4.706 4.350 -0.031 0.000 0.284 177 T C 0.490 175.058 174.700 -0.221 0.000 1.010 177 T CA -0.359 61.636 62.100 -0.175 0.000 1.025 177 T CB 1.604 70.418 68.868 -0.090 0.000 1.079 177 T HN 0.470 nan 8.240 nan 0.000 0.516 178 N N -0.799 117.831 118.700 -0.116 0.000 2.741 178 N HA -0.177 4.544 4.740 -0.031 0.000 0.251 178 N C -0.797 174.664 175.510 -0.082 0.000 1.112 178 N CA 0.424 53.427 53.050 -0.077 0.000 0.750 178 N CB -1.492 36.948 38.487 -0.078 0.000 1.119 178 N HN 0.726 nan 8.380 nan 0.000 0.561 179 F N 2.377 122.210 119.950 -0.196 0.000 2.445 179 F HA 0.256 4.769 4.527 -0.023 0.000 0.359 179 F C 0.481 176.375 175.800 0.157 0.000 1.101 179 F CA -0.777 57.177 58.000 -0.076 0.000 1.177 179 F CB 0.628 39.592 39.000 -0.060 0.000 1.110 179 F HN -0.114 nan 8.300 nan 0.000 0.522 180 D N 8.861 128.772 120.400 -0.815 0.000 2.396 180 D HA 0.229 4.851 4.640 -0.031 0.000 0.225 180 D C -1.785 174.204 176.300 -0.517 0.000 1.121 180 D CA -2.273 51.473 54.000 -0.423 0.000 0.853 180 D CB 1.609 42.251 40.800 -0.263 0.000 1.043 180 D HN 0.333 nan 8.370 nan 0.000 0.500 181 P HA -0.020 nan 4.420 nan 0.000 0.237 181 P C 0.985 178.353 177.300 0.113 0.000 1.178 181 P CA 0.172 63.311 63.100 0.064 0.000 0.766 181 P CB 0.477 32.181 31.700 0.007 0.000 0.876 182 R N 0.000 120.575 120.500 0.124 0.000 2.193 182 R HA -0.025 4.296 4.340 -0.031 0.000 0.229 182 R C 2.509 178.837 176.300 0.045 0.000 1.110 182 R CA 1.286 57.460 56.100 0.123 0.000 0.988 182 R CB -1.040 29.306 30.300 0.077 0.000 0.871 182 R HN 0.238 nan 8.270 nan 0.000 0.458 183 G N 0.556 109.352 108.800 -0.007 0.000 2.535 183 G HA2 -0.158 3.783 3.960 -0.031 0.000 0.218 183 G HA3 -0.158 3.783 3.960 -0.031 0.000 0.218 183 G C 1.171 176.122 174.900 0.085 0.000 1.122 183 G CA 0.319 45.429 45.100 0.018 0.000 0.769 183 G HN 0.199 nan 8.290 nan 0.000 0.549 184 L N -0.047 121.236 121.223 0.099 0.000 2.640 184 L HA 0.396 4.718 4.340 -0.031 0.000 0.230 184 L C 0.257 177.171 176.870 0.074 0.000 1.123 184 L CA -0.249 54.659 54.840 0.115 0.000 0.900 184 L CB 0.197 42.304 42.059 0.080 0.000 1.146 184 L HN 0.051 nan 8.230 nan 0.000 0.484 185 L N 1.188 122.445 121.223 0.056 0.000 2.325 185 L HA 0.415 4.736 4.340 -0.031 0.000 0.279 185 L C -1.841 175.040 176.870 0.018 0.000 1.054 185 L CA -1.877 52.980 54.840 0.028 0.000 0.804 185 L CB 0.715 42.777 42.059 0.004 0.000 1.200 185 L HN -0.145 nan 8.230 nan 0.000 0.436 186 P HA 0.134 nan 4.420 nan 0.000 0.286 186 P C -0.024 177.268 177.300 -0.014 0.000 1.293 186 P CA -0.364 62.738 63.100 0.003 0.000 0.770 186 P CB 0.919 32.618 31.700 -0.002 0.000 1.206 187 E N -0.853 119.336 120.200 -0.019 0.000 2.072 187 E HA -0.038 4.294 4.350 -0.031 0.000 0.190 187 E C 0.835 177.410 176.600 -0.042 0.000 0.982 187 E CA 0.867 57.251 56.400 -0.027 0.000 0.803 187 E CB -0.131 29.553 29.700 -0.027 0.000 0.755 187 E HN 0.304 nan 8.360 nan 0.000 0.453 188 S N -0.033 115.633 115.700 -0.056 0.000 2.554 188 S HA 0.258 4.709 4.470 -0.031 0.000 0.278 188 S C 0.368 174.928 174.600 -0.067 0.000 1.242 188 S CA -0.581 57.574 58.200 -0.075 0.000 1.051 188 S CB 0.686 63.812 63.200 -0.123 0.000 0.986 188 S HN 0.138 nan 8.310 nan 0.000 0.502 189 L N 2.837 124.033 121.223 -0.045 0.000 2.791 189 L HA 0.301 4.623 4.340 -0.031 0.000 0.239 189 L C -0.198 176.717 176.870 0.076 0.000 1.203 189 L CA -0.338 54.505 54.840 0.005 0.000 1.002 189 L CB -0.165 41.895 42.059 0.002 0.000 1.295 189 L HN 0.530 nan 8.230 nan 0.000 0.504 190 D N 1.474 121.835 120.400 -0.066 0.000 2.488 190 D HA 0.135 4.756 4.640 -0.031 0.000 0.238 190 D C -0.406 175.819 176.300 -0.126 0.000 1.138 190 D CA 0.843 54.745 54.000 -0.163 0.000 0.873 190 D CB 0.518 41.008 40.800 -0.516 0.000 1.183 190 D HN 0.158 nan 8.370 nan 0.000 0.458 191 Y N -0.973 119.294 120.300 -0.055 0.000 2.625 191 Y HA 0.627 5.158 4.550 -0.031 0.000 0.338 191 Y C -1.362 174.525 175.900 -0.022 0.000 1.123 191 Y CA -1.474 56.584 58.100 -0.070 0.000 1.046 191 Y CB 1.034 39.496 38.460 0.003 0.000 1.299 191 Y HN 0.225 nan 8.280 nan 0.000 0.464 192 W N 1.000 122.550 121.300 0.416 0.000 2.578 192 W HA 0.636 5.276 4.660 -0.032 0.000 0.346 192 W C -0.696 176.085 176.519 0.437 0.000 1.075 192 W CA -0.747 56.790 57.345 0.319 0.000 1.233 192 W CB 2.295 31.921 29.460 0.276 0.000 1.358 192 W HN 0.724 nan 8.180 nan 0.000 0.574 193 T N 2.299 117.221 114.554 0.614 0.000 2.933 193 T HA 0.651 4.982 4.350 -0.031 0.000 0.305 193 T C -1.704 173.266 174.700 0.451 0.000 1.092 193 T CA -0.229 62.152 62.100 0.468 0.000 1.008 193 T CB 1.302 70.387 68.868 0.361 0.000 1.102 193 T HN 0.329 nan 8.240 nan 0.000 0.469 194 Y N 1.784 122.230 120.300 0.243 0.000 2.641 194 Y HA 0.772 5.303 4.550 -0.032 0.000 0.333 194 Y C -3.301 172.738 175.900 0.231 0.000 1.174 194 Y CA -2.558 55.661 58.100 0.198 0.000 1.057 194 Y CB 0.627 39.191 38.460 0.172 0.000 1.322 194 Y HN 0.393 nan 8.280 nan 0.000 0.457 195 P HA 0.538 nan 4.420 nan 0.000 0.292 195 P C -0.474 176.901 177.300 0.124 0.000 1.287 195 P CA 0.339 63.463 63.100 0.040 0.000 0.800 195 P CB 1.999 33.764 31.700 0.109 0.000 0.945 196 G N 1.742 110.621 108.800 0.132 0.000 3.000 196 G HA2 0.629 4.571 3.960 -0.031 0.000 0.170 196 G HA3 0.629 4.571 3.960 -0.031 0.000 0.170 196 G C -0.953 174.136 174.900 0.314 0.000 1.160 196 G CA -0.268 45.034 45.100 0.336 0.000 0.945 196 G HN 0.657 nan 8.290 nan 0.000 0.593 197 S N -1.361 114.609 115.700 0.450 0.000 2.685 197 S HA 0.705 5.156 4.470 -0.031 0.000 0.282 197 S C -0.585 174.251 174.600 0.393 0.000 1.159 197 S CA -0.772 57.604 58.200 0.293 0.000 0.833 197 S CB 1.011 64.328 63.200 0.196 0.000 1.151 197 S HN 0.654 nan 8.310 nan 0.000 0.485 198 L N 1.665 123.014 121.223 0.211 0.000 2.485 198 L HA 0.232 4.554 4.340 -0.031 0.000 0.275 198 L C 1.808 178.806 176.870 0.215 0.000 1.207 198 L CA 0.153 55.121 54.840 0.214 0.000 0.855 198 L CB 0.477 42.575 42.059 0.065 0.000 1.114 198 L HN 1.099 nan 8.230 nan 0.000 0.485 199 T N -3.211 111.519 114.554 0.292 0.000 3.107 199 T HA 0.053 4.384 4.350 -0.031 0.000 0.249 199 T C 0.610 175.409 174.700 0.165 0.000 1.096 199 T CA 0.157 62.401 62.100 0.241 0.000 1.012 199 T CB -0.257 68.769 68.868 0.263 0.000 0.977 199 T HN 0.732 nan 8.240 nan 0.000 0.527 200 T N -0.728 113.769 114.554 -0.094 0.000 2.924 200 T HA 0.644 4.975 4.350 -0.031 0.000 0.291 200 T C -3.322 170.737 174.700 -1.068 0.000 1.045 200 T CA -2.551 59.123 62.100 -0.711 0.000 1.015 200 T CB 1.618 70.096 68.868 -0.650 0.000 1.103 200 T HN -0.211 nan 8.240 nan 0.000 0.496 201 P HA 0.109 nan 4.420 nan 0.000 0.264 201 P C -1.680 174.946 177.300 -1.123 0.000 1.179 201 P CA -0.972 60.968 63.100 -1.933 0.000 0.763 201 P CB 0.040 29.886 31.700 -3.090 0.000 0.806 202 P HA 0.098 nan 4.420 nan 0.000 0.255 202 P C 0.159 177.199 177.300 -0.433 0.000 1.301 202 P CA 0.198 62.858 63.100 -0.734 0.000 0.817 202 P CB -0.027 31.545 31.700 -0.214 0.000 1.259 203 L N -2.696 118.288 121.223 -0.398 0.000 4.040 203 L HA -0.205 4.117 4.340 -0.031 0.000 0.410 203 L C 0.347 177.188 176.870 -0.048 0.000 1.187 203 L CA 0.088 54.819 54.840 -0.181 0.000 0.956 203 L CB -2.241 39.739 42.059 -0.132 0.000 2.022 203 L HN 0.093 nan 8.230 nan 0.000 0.897 204 L N 0.549 121.740 121.223 -0.053 0.000 2.461 204 L HA 0.070 4.391 4.340 -0.031 0.000 0.272 204 L C 1.253 178.131 176.870 0.014 0.000 1.197 204 L CA 0.300 55.127 54.840 -0.021 0.000 0.836 204 L CB 0.327 42.356 42.059 -0.050 0.000 1.105 204 L HN 0.123 nan 8.230 nan 0.000 0.477 205 E N 1.900 122.112 120.200 0.020 0.000 2.122 205 E HA 0.080 4.412 4.350 -0.031 0.000 0.288 205 E C 0.054 176.667 176.600 0.021 0.000 1.260 205 E CA -0.238 56.190 56.400 0.047 0.000 1.344 205 E CB 0.074 29.807 29.700 0.054 0.000 1.337 205 E HN 0.696 nan 8.360 nan 0.000 0.484 206 C N -1.221 118.083 119.300 0.007 0.000 3.386 206 C HA 0.429 4.870 4.460 -0.031 0.000 0.279 206 C C 0.341 175.313 174.990 -0.030 0.000 1.508 206 C CA -0.673 58.330 59.018 -0.026 0.000 1.801 206 C CB -0.945 26.750 27.740 -0.075 0.000 2.798 206 C HN 0.125 nan 8.230 nan 0.000 0.605 207 V N 1.941 121.827 119.914 -0.047 0.000 2.448 207 V HA 0.466 4.567 4.120 -0.031 0.000 0.295 207 V C 0.033 175.982 176.094 -0.243 0.000 1.025 207 V CA 0.329 62.501 62.300 -0.213 0.000 0.859 207 V CB 1.862 33.437 31.823 -0.414 0.000 0.988 207 V HN 0.435 nan 8.190 nan 0.000 0.431 208 T N 4.676 119.051 114.554 -0.297 0.000 2.727 208 T HA 0.293 4.624 4.350 -0.031 0.000 0.298 208 T C -0.533 173.913 174.700 -0.424 0.000 0.942 208 T CA 0.015 61.948 62.100 -0.278 0.000 0.997 208 T CB 0.097 68.811 68.868 -0.256 0.000 0.917 208 T HN 0.564 nan 8.240 nan 0.000 0.487 209 W N 3.750 124.823 121.300 -0.378 0.000 2.316 209 W HA 0.562 5.201 4.660 -0.036 0.000 0.311 209 W C -0.057 176.327 176.519 -0.225 0.000 1.217 209 W CA -0.740 56.388 57.345 -0.361 0.000 1.199 209 W CB 0.613 29.691 29.460 -0.637 0.000 1.202 209 W HN 0.451 nan 8.180 nan 0.000 0.528 210 I N 4.819 125.422 120.570 0.055 0.000 2.439 210 I HA 0.231 4.383 4.170 -0.031 0.000 0.283 210 I C -0.809 175.389 176.117 0.136 0.000 1.023 210 I CA -0.903 60.410 61.300 0.021 0.000 1.100 210 I CB 1.009 38.842 38.000 -0.277 0.000 1.238 210 I HN -0.085 nan 8.210 nan 0.000 0.445 211 V N 7.017 127.089 119.914 0.263 0.000 2.384 211 V HA 0.384 4.485 4.120 -0.031 0.000 0.287 211 V C 0.330 176.589 176.094 0.275 0.000 1.020 211 V CA -0.640 61.771 62.300 0.184 0.000 0.850 211 V CB 1.719 33.621 31.823 0.132 0.000 0.987 211 V HN 0.498 nan 8.190 nan 0.000 0.436 212 L N 4.160 125.436 121.223 0.089 0.000 2.426 212 L HA 0.266 4.588 4.340 -0.031 0.000 0.271 212 L C 1.624 178.550 176.870 0.095 0.000 1.169 212 L CA -0.022 54.851 54.840 0.054 0.000 0.836 212 L CB 0.541 42.595 42.059 -0.008 0.000 1.112 212 L HN 0.722 nan 8.230 nan 0.000 0.465 213 K N 2.147 122.449 120.400 -0.164 0.000 2.116 213 K HA -0.064 4.237 4.320 -0.031 0.000 0.203 213 K C 0.700 177.310 176.600 0.016 0.000 1.052 213 K CA 0.729 56.871 56.287 -0.242 0.000 0.952 213 K CB 0.248 32.195 32.500 -0.921 0.000 0.729 213 K HN 0.606 nan 8.250 nan 0.000 0.446 214 E N 2.739 122.905 120.200 -0.055 0.000 2.180 214 E HA 0.120 4.451 4.350 -0.031 0.000 0.283 214 E C -2.328 174.302 176.600 0.050 0.000 1.061 214 E CA -2.688 53.710 56.400 -0.003 0.000 0.861 214 E CB 0.832 30.500 29.700 -0.053 0.000 1.056 214 E HN 0.156 nan 8.360 nan 0.000 0.407 215 P HA 0.083 nan 4.420 nan 0.000 0.274 215 P C -0.145 177.198 177.300 0.072 0.000 1.237 215 P CA -0.143 62.996 63.100 0.064 0.000 0.793 215 P CB 0.673 32.410 31.700 0.062 0.000 0.977 216 I N -2.072 118.547 120.570 0.080 0.000 2.577 216 I HA 0.466 4.618 4.170 -0.031 0.000 0.300 216 I C -0.095 176.078 176.117 0.094 0.000 0.990 216 I CA -0.649 60.700 61.300 0.082 0.000 1.283 216 I CB 1.184 39.238 38.000 0.090 0.000 1.411 216 I HN 0.073 nan 8.210 nan 0.000 0.515 217 S N 3.682 119.426 115.700 0.073 0.000 2.508 217 S HA 0.626 5.077 4.470 -0.031 0.000 0.284 217 S C -0.188 174.434 174.600 0.037 0.000 1.192 217 S CA -0.694 57.543 58.200 0.061 0.000 1.070 217 S CB 1.608 64.835 63.200 0.046 0.000 1.004 217 S HN 0.635 nan 8.310 nan 0.000 0.493 218 V N 0.793 120.713 119.914 0.011 0.000 3.001 218 V HA 0.872 4.973 4.120 -0.031 0.000 0.314 218 V C 0.107 176.163 176.094 -0.064 0.000 1.099 218 V CA -1.110 61.164 62.300 -0.043 0.000 0.989 218 V CB 1.605 33.360 31.823 -0.113 0.000 1.040 218 V HN 0.852 nan 8.190 nan 0.000 0.434 219 S N 1.389 117.039 115.700 -0.085 0.000 2.603 219 S HA 0.256 4.707 4.470 -0.031 0.000 0.268 219 S C 1.379 175.913 174.600 -0.109 0.000 1.317 219 S CA 0.455 58.609 58.200 -0.078 0.000 1.012 219 S CB 1.206 64.368 63.200 -0.063 0.000 0.926 219 S HN 1.412 nan 8.310 nan 0.000 0.539 220 S N 0.860 116.513 115.700 -0.078 0.000 2.370 220 S HA -0.180 4.271 4.470 -0.031 0.000 0.226 220 S C 1.595 176.131 174.600 -0.107 0.000 1.033 220 S CA 1.906 60.058 58.200 -0.081 0.000 1.011 220 S CB -0.825 62.347 63.200 -0.047 0.000 0.852 220 S HN 0.819 nan 8.310 nan 0.000 0.457 221 E N 0.831 120.973 120.200 -0.095 0.000 2.106 221 E HA -0.100 4.231 4.350 -0.031 0.000 0.192 221 E C 2.368 178.876 176.600 -0.153 0.000 0.984 221 E CA 1.123 57.465 56.400 -0.098 0.000 0.806 221 E CB -0.180 29.477 29.700 -0.071 0.000 0.750 221 E HN 0.610 nan 8.360 nan 0.000 0.458 222 Q N -0.022 119.661 119.800 -0.196 0.000 2.020 222 Q HA -0.132 4.190 4.340 -0.031 0.000 0.202 222 Q C 2.351 178.025 176.000 -0.545 0.000 0.982 222 Q CA 1.492 57.108 55.803 -0.311 0.000 0.838 222 Q CB -0.246 28.310 28.738 -0.303 0.000 0.899 222 Q HN 0.217 nan 8.270 nan 0.000 0.423 223 V N 0.738 120.326 119.914 -0.544 0.000 2.667 223 V HA -0.177 3.925 4.120 -0.031 0.000 0.252 223 V C 1.937 177.811 176.094 -0.366 0.000 1.065 223 V CA 1.084 62.974 62.300 -0.684 0.000 1.083 223 V CB -0.218 31.346 31.823 -0.432 0.000 0.692 223 V HN 0.329 nan 8.190 nan 0.000 0.468 224 L N -0.329 120.763 121.223 -0.217 0.000 2.079 224 L HA -0.212 4.110 4.340 -0.031 0.000 0.210 224 L C 2.624 179.441 176.870 -0.089 0.000 1.081 224 L CA 1.982 56.759 54.840 -0.105 0.000 0.752 224 L CB -0.523 41.493 42.059 -0.072 0.000 0.896 224 L HN 0.278 nan 8.230 nan 0.000 0.433 225 K N -0.860 119.463 120.400 -0.127 0.000 2.097 225 K HA -0.134 4.168 4.320 -0.031 0.000 0.205 225 K C 2.069 178.653 176.600 -0.027 0.000 1.050 225 K CA 1.079 57.318 56.287 -0.080 0.000 0.938 225 K CB -0.159 32.286 32.500 -0.090 0.000 0.718 225 K HN 0.066 nan 8.250 nan 0.000 0.442 226 F N 1.580 121.290 119.950 -0.400 0.000 2.161 226 F HA -0.141 4.375 4.527 -0.019 0.000 0.300 226 F C 1.924 177.540 175.800 -0.306 0.000 1.089 226 F CA 1.240 58.849 58.000 -0.651 0.000 1.282 226 F CB -0.587 37.545 39.000 -1.447 0.000 1.010 226 F HN -0.037 nan 8.300 nan 0.000 0.485 227 R N 0.030 120.567 120.500 0.062 0.000 2.323 227 R HA -0.043 4.278 4.340 -0.031 0.000 0.198 227 R C 1.610 177.986 176.300 0.127 0.000 0.988 227 R CA 0.362 56.597 56.100 0.225 0.000 1.041 227 R CB -0.168 30.242 30.300 0.183 0.000 0.926 227 R HN 0.276 nan 8.270 nan 0.000 0.476 228 K N 0.241 120.679 120.400 0.062 0.000 2.379 228 K HA 0.134 4.436 4.320 -0.031 0.000 0.194 228 K C 0.446 177.058 176.600 0.021 0.000 1.031 228 K CA 0.000 56.304 56.287 0.029 0.000 1.037 228 K CB 0.312 32.810 32.500 -0.002 0.000 0.824 228 K HN 0.050 nan 8.250 nan 0.000 0.516 229 L N 1.323 122.573 121.223 0.045 0.000 2.479 229 L HA -0.021 4.301 4.340 -0.031 0.000 0.270 229 L C 0.166 177.026 176.870 -0.016 0.000 1.236 229 L CA 0.337 55.197 54.840 0.033 0.000 0.823 229 L CB 0.167 42.300 42.059 0.123 0.000 1.098 229 L HN 0.159 nan 8.230 nan 0.000 0.500 230 N N -0.452 118.230 118.700 -0.030 0.000 2.284 230 N HA 0.250 4.971 4.740 -0.031 0.000 0.300 230 N C -0.006 175.493 175.510 -0.018 0.000 1.047 230 N CA -0.688 52.338 53.050 -0.040 0.000 0.821 230 N CB 1.604 40.100 38.487 0.015 0.000 1.337 230 N HN 0.356 nan 8.380 nan 0.000 0.482 231 F N 0.624 120.613 119.950 0.064 0.000 2.259 231 F HA -0.068 4.417 4.527 -0.071 0.000 0.298 231 F C 1.641 177.445 175.800 0.006 0.000 1.088 231 F CA 0.388 58.412 58.000 0.040 0.000 1.358 231 F CB -0.299 38.730 39.000 0.048 0.000 1.040 231 F HN 0.486 nan 8.300 nan 0.000 0.505 232 N N 0.762 119.587 118.700 0.208 0.000 2.467 232 N HA 0.180 4.901 4.740 -0.031 0.000 0.262 232 N C 0.484 176.027 175.510 0.054 0.000 1.234 232 N CA 0.197 53.309 53.050 0.103 0.000 0.952 232 N CB 0.764 39.302 38.487 0.085 0.000 1.158 232 N HN 0.087 nan 8.380 nan 0.000 0.463 233 G N -0.507 108.305 108.800 0.021 0.000 2.572 233 G HA2 0.072 4.013 3.960 -0.031 0.000 0.261 233 G HA3 0.072 4.013 3.960 -0.031 0.000 0.261 233 G C -0.221 174.682 174.900 0.006 0.000 1.197 233 G CA -0.517 44.585 45.100 0.003 0.000 0.870 233 G HN 0.767 nan 8.290 nan 0.000 0.548 234 E N -0.349 119.850 120.200 -0.002 0.000 2.502 234 E HA 0.238 4.570 4.350 -0.031 0.000 0.261 234 E C 1.438 178.037 176.600 -0.001 0.000 0.974 234 E CA 0.978 57.376 56.400 -0.002 0.000 0.936 234 E CB -0.026 29.669 29.700 -0.008 0.000 0.926 234 E HN 1.093 nan 8.360 nan 0.000 0.459 235 G N 3.327 112.128 108.800 0.002 0.000 2.166 235 G HA2 -0.312 3.629 3.960 -0.031 0.000 0.260 235 G HA3 -0.312 3.629 3.960 -0.031 0.000 0.260 235 G C -0.140 174.764 174.900 0.006 0.000 0.986 235 G CA 0.742 45.844 45.100 0.003 0.000 0.683 235 G HN 0.597 nan 8.290 nan 0.000 0.527 236 E N 0.064 120.271 120.200 0.010 0.000 2.249 236 E HA 0.531 4.863 4.350 -0.031 0.000 0.263 236 E C -2.502 174.113 176.600 0.024 0.000 0.950 236 E CA -2.256 54.154 56.400 0.016 0.000 0.827 236 E CB 1.220 30.930 29.700 0.017 0.000 1.220 236 E HN 0.111 nan 8.360 nan 0.000 0.411 237 P HA 0.001 nan 4.420 nan 0.000 0.271 237 P C -0.920 176.410 177.300 0.049 0.000 1.216 237 P CA -0.026 63.096 63.100 0.035 0.000 0.776 237 P CB 0.462 32.183 31.700 0.036 0.000 0.881 238 E N 2.311 122.540 120.200 0.048 0.000 2.324 238 E HA 0.050 4.382 4.350 -0.031 0.000 0.271 238 E C -0.611 176.038 176.600 0.082 0.000 1.028 238 E CA -0.159 56.275 56.400 0.057 0.000 0.890 238 E CB 0.343 30.069 29.700 0.043 0.000 1.004 238 E HN 0.379 nan 8.360 nan 0.000 0.431 239 E N 5.118 125.385 120.200 0.112 0.000 2.235 239 E HA 0.230 4.561 4.350 -0.031 0.000 0.252 239 E C -0.517 176.160 176.600 0.128 0.000 0.886 239 E CA -0.469 56.036 56.400 0.176 0.000 0.767 239 E CB 1.286 31.157 29.700 0.285 0.000 1.205 239 E HN 0.467 nan 8.360 nan 0.000 0.421 240 L N 2.671 123.938 121.223 0.072 0.000 2.485 240 L HA 0.120 4.442 4.340 -0.031 0.000 0.275 240 L C 0.703 177.381 176.870 -0.320 0.000 1.207 240 L CA 0.240 55.059 54.840 -0.035 0.000 0.855 240 L CB 0.336 42.415 42.059 0.033 0.000 1.114 240 L HN 0.553 nan 8.230 nan 0.000 0.485 241 M N 5.663 124.962 119.600 -0.502 0.000 2.775 241 M HA 0.296 4.758 4.480 -0.031 0.000 0.313 241 M C -0.780 175.298 176.300 -0.370 0.000 1.429 241 M CA -0.342 54.316 55.300 -1.071 0.000 1.494 241 M CB -0.136 32.106 32.600 -0.597 0.000 1.274 241 M HN 0.442 nan 8.290 nan 0.000 0.491 242 V N 0.801 120.491 119.914 -0.374 0.000 3.007 242 V HA 0.586 4.687 4.120 -0.031 0.000 0.311 242 V C -0.459 175.637 176.094 0.002 0.000 1.120 242 V CA -0.848 61.429 62.300 -0.039 0.000 0.980 242 V CB 1.996 33.920 31.823 0.169 0.000 1.033 242 V HN 0.737 nan 8.190 nan 0.000 0.429 243 D N 2.209 122.644 120.400 0.059 0.000 2.699 243 D HA -0.155 4.466 4.640 -0.031 0.000 0.239 243 D C 0.208 176.385 176.300 -0.206 0.000 1.136 243 D CA 1.356 55.426 54.000 0.116 0.000 0.668 243 D CB -1.040 39.825 40.800 0.109 0.000 1.060 243 D HN 1.085 nan 8.370 nan 0.000 0.429 244 N N 0.292 118.759 118.700 -0.389 0.000 2.758 244 N HA 0.063 4.784 4.740 -0.031 0.000 0.293 244 N C -0.101 175.130 175.510 -0.465 0.000 1.273 244 N CA -0.618 51.759 53.050 -1.122 0.000 1.022 244 N CB -0.420 37.483 38.487 -0.973 0.000 1.334 244 N HN 0.441 nan 8.380 nan 0.000 0.519 245 W N -0.478 120.750 121.300 -0.121 0.000 2.666 245 W HA 0.540 5.180 4.660 -0.033 0.000 0.334 245 W C -0.396 176.264 176.519 0.235 0.000 1.051 245 W CA -1.123 56.304 57.345 0.137 0.000 1.224 245 W CB 0.698 30.217 29.460 0.098 0.000 1.405 245 W HN -0.123 nan 8.180 nan 0.000 0.513 246 R N 3.629 124.361 120.500 0.387 0.000 2.357 246 R HA 0.378 4.699 4.340 -0.031 0.000 0.296 246 R C -2.148 174.290 176.300 0.229 0.000 1.052 246 R CA -1.360 54.833 56.100 0.156 0.000 0.988 246 R CB 1.045 31.462 30.300 0.194 0.000 1.025 246 R HN 0.134 nan 8.270 nan 0.000 0.469 247 P HA 0.081 nan 4.420 nan 0.000 0.274 247 P C -1.076 176.268 177.300 0.072 0.000 1.246 247 P CA -0.368 62.868 63.100 0.227 0.000 0.795 247 P CB 0.587 32.342 31.700 0.091 0.000 1.006 248 A N 1.820 124.672 122.820 0.052 0.000 2.565 248 A HA 0.100 4.401 4.320 -0.031 0.000 0.237 248 A C 0.342 177.897 177.584 -0.049 0.000 1.053 248 A CA 0.416 52.428 52.037 -0.041 0.000 0.755 248 A CB -0.540 18.433 19.000 -0.045 0.000 0.980 248 A HN 0.414 nan 8.150 nan 0.000 0.506 249 Q N 0.929 120.687 119.800 -0.070 0.000 2.297 249 Q HA 0.494 4.816 4.340 -0.031 0.000 0.269 249 Q C -2.543 173.425 176.000 -0.053 0.000 1.051 249 Q CA -2.078 53.696 55.803 -0.049 0.000 0.869 249 Q CB 0.458 29.179 28.738 -0.028 0.000 1.346 249 Q HN 0.478 nan 8.270 nan 0.000 0.457 250 P HA -0.013 nan 4.420 nan 0.000 0.265 250 P C 0.523 177.802 177.300 -0.035 0.000 1.193 250 P CA -0.076 63.002 63.100 -0.037 0.000 0.765 250 P CB 0.486 32.171 31.700 -0.025 0.000 0.823 251 L N 3.901 125.094 121.223 -0.051 0.000 2.156 251 L HA -0.072 4.250 4.340 -0.031 0.000 0.208 251 L C 1.084 177.949 176.870 -0.008 0.000 1.095 251 L CA 1.552 56.358 54.840 -0.057 0.000 0.770 251 L CB -0.816 41.194 42.059 -0.080 0.000 0.914 251 L HN 0.427 nan 8.230 nan 0.000 0.439 252 K N -0.950 119.447 120.400 -0.006 0.000 1.882 252 K HA -0.370 3.931 4.320 -0.031 0.000 0.199 252 K C 0.502 177.113 176.600 0.018 0.000 1.562 252 K CA 1.632 57.925 56.287 0.010 0.000 0.515 252 K CB -1.315 31.199 32.500 0.022 0.000 0.682 252 K HN 0.376 nan 8.250 nan 0.000 0.843 253 N N 2.359 121.078 118.700 0.032 0.000 3.250 253 N HA 0.066 4.788 4.740 -0.031 0.000 0.307 253 N C -1.052 174.490 175.510 0.054 0.000 1.355 253 N CA 0.135 53.207 53.050 0.036 0.000 1.192 253 N CB 0.056 38.565 38.487 0.036 0.000 1.478 253 N HN 0.166 nan 8.380 nan 0.000 0.543 254 R N 0.428 120.960 120.500 0.054 0.000 2.725 254 R HA 0.318 4.639 4.340 -0.031 0.000 0.277 254 R C -0.971 175.369 176.300 0.065 0.000 0.987 254 R CA -0.708 55.442 56.100 0.083 0.000 0.901 254 R CB 2.011 32.394 30.300 0.138 0.000 1.207 254 R HN 0.257 nan 8.270 nan 0.000 0.463 255 Q N 2.388 122.242 119.800 0.090 0.000 2.322 255 Q HA 0.422 4.743 4.340 -0.031 0.000 0.265 255 Q C -0.486 175.589 176.000 0.124 0.000 0.985 255 Q CA -0.557 55.292 55.803 0.077 0.000 0.849 255 Q CB 2.364 31.141 28.738 0.065 0.000 1.274 255 Q HN 0.428 nan 8.270 nan 0.000 0.449 256 I N 2.912 123.538 120.570 0.094 0.000 2.396 256 I HA 0.157 4.309 4.170 -0.031 0.000 0.289 256 I C 0.131 176.349 176.117 0.169 0.000 1.056 256 I CA -0.107 61.285 61.300 0.154 0.000 1.365 256 I CB 0.385 38.406 38.000 0.035 0.000 1.407 256 I HN 0.311 nan 8.210 nan 0.000 0.509 257 K N 5.324 125.854 120.400 0.218 0.000 2.138 257 K HA 0.730 5.031 4.320 -0.031 0.000 0.263 257 K C -0.484 176.216 176.600 0.166 0.000 0.965 257 K CA -0.652 55.720 56.287 0.142 0.000 0.868 257 K CB 1.988 34.548 32.500 0.100 0.000 1.083 257 K HN 0.674 nan 8.250 nan 0.000 0.443 258 A N 0.937 123.763 122.820 0.009 0.000 2.317 258 A HA 0.237 4.538 4.320 -0.031 0.000 0.327 258 A C 0.752 178.115 177.584 -0.369 0.000 1.178 258 A CA -0.615 51.256 52.037 -0.278 0.000 0.817 258 A CB 0.867 19.477 19.000 -0.651 0.000 1.189 258 A HN 0.789 nan 8.150 nan 0.000 0.489 259 S N 0.943 116.305 115.700 -0.564 0.000 2.603 259 S HA 0.270 4.721 4.470 -0.031 0.000 0.220 259 S C 0.097 174.682 174.600 -0.026 0.000 0.967 259 S CA 0.332 58.252 58.200 -0.465 0.000 0.920 259 S CB -0.861 61.657 63.200 -1.137 0.000 0.773 259 S HN 1.152 nan 8.310 nan 0.000 0.529 260 F N -1.146 118.779 119.950 -0.042 0.000 2.613 260 F HA 0.767 5.275 4.527 -0.032 0.000 0.310 260 F C -0.378 175.224 175.800 -0.331 0.000 1.085 260 F CA -1.636 56.255 58.000 -0.181 0.000 0.945 260 F CB 1.062 39.912 39.000 -0.250 0.000 1.298 260 F HN -0.330 nan 8.300 nan 0.000 0.455 261 K N 0.000 120.113 120.400 -0.479 0.000 2.780 261 K HA 0.000 4.301 4.320 -0.031 0.000 0.191 261 K CA 0.000 56.002 56.287 -0.476 0.000 0.838 261 K CB 0.000 32.148 32.500 -0.587 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543