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 1raz_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 0.000 175.370 175.328 0.070 0.000 0.993 3 H CA 0.000 56.049 56.048 0.001 0.000 1.023 3 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 4 H N 1.494 120.442 119.070 -0.203 0.000 2.495 4 H HA 0.201 4.718 4.556 -0.065 0.000 0.350 4 H C -0.038 175.255 175.328 -0.058 0.000 1.202 4 H CA -0.158 55.797 56.048 -0.155 0.000 1.322 4 H CB 0.213 29.856 29.762 -0.198 0.000 1.544 4 H HN 0.528 nan 8.280 nan 0.000 0.565 5 W N 2.248 123.540 121.300 -0.012 0.000 2.187 5 W HA 0.423 5.069 4.660 -0.023 0.000 0.348 5 W C -0.514 175.886 176.519 -0.198 0.000 1.282 5 W CA 0.113 57.336 57.345 -0.204 0.000 1.271 5 W CB -0.310 28.719 29.460 -0.718 0.000 1.170 5 W HN 0.634 nan 8.180 nan 0.000 0.583 6 G N 1.460 110.350 108.800 0.150 0.000 2.604 6 G HA2 0.368 4.291 3.960 -0.062 0.000 0.242 6 G HA3 0.368 4.291 3.960 -0.062 0.000 0.242 6 G C -1.681 173.151 174.900 -0.113 0.000 1.208 6 G CA -0.607 44.389 45.100 -0.173 0.000 0.912 6 G HN 0.479 nan 8.290 nan 0.000 0.502 7 Y N 0.623 120.930 120.300 0.012 0.000 2.626 7 Y HA 0.451 4.955 4.550 -0.076 0.000 0.248 7 Y C 1.590 177.414 175.900 -0.126 0.000 1.147 7 Y CA -0.249 57.836 58.100 -0.026 0.000 1.219 7 Y CB 0.950 39.385 38.460 -0.041 0.000 1.279 7 Y HN 0.677 nan 8.280 nan 0.000 0.541 8 G N 0.354 109.130 108.800 -0.039 0.000 2.621 8 G HA2 0.115 4.037 3.960 -0.062 0.000 0.271 8 G HA3 0.115 4.037 3.960 -0.062 0.000 0.271 8 G C 0.937 175.807 174.900 -0.050 0.000 1.236 8 G CA -0.233 44.840 45.100 -0.046 0.000 0.958 8 G HN 0.156 nan 8.290 nan 0.000 0.512 9 K N -0.896 119.440 120.400 -0.108 0.000 2.009 9 K HA -0.158 4.124 4.320 -0.062 0.000 0.210 9 K C 2.119 178.539 176.600 -0.299 0.000 1.049 9 K CA 2.103 58.243 56.287 -0.245 0.000 0.929 9 K CB -0.462 31.768 32.500 -0.449 0.000 0.714 9 K HN 0.656 nan 8.250 nan 0.000 0.440 10 H N -1.036 118.005 119.070 -0.048 0.000 2.535 10 H HA 0.074 4.592 4.556 -0.065 0.000 0.273 10 H C 0.451 175.518 175.328 -0.435 0.000 0.983 10 H CA 1.016 56.934 56.048 -0.216 0.000 1.238 10 H CB 0.111 29.799 29.762 -0.124 0.000 1.412 10 H HN 0.448 nan 8.280 nan 0.000 0.562 11 N N -0.292 118.354 118.700 -0.090 0.000 2.184 11 N HA 0.085 4.788 4.740 -0.062 0.000 0.234 11 N C 0.655 176.317 175.510 0.255 0.000 1.282 11 N CA 0.196 53.275 53.050 0.047 0.000 0.877 11 N CB -0.120 38.425 38.487 0.097 0.000 1.184 11 N HN 0.149 nan 8.380 nan 0.000 0.510 12 G N 1.485 110.381 108.800 0.161 0.000 2.716 12 G HA2 0.213 4.136 3.960 -0.062 0.000 0.251 12 G HA3 0.213 4.136 3.960 -0.062 0.000 0.251 12 G C -1.424 173.247 174.900 -0.382 0.000 1.224 12 G CA -0.832 44.262 45.100 -0.010 0.000 0.891 12 G HN -0.014 nan 8.290 nan 0.000 0.561 13 P HA -0.103 nan 4.420 nan 0.000 0.218 13 P C 1.487 178.307 177.300 -0.799 0.000 1.146 13 P CA 0.931 62.980 63.100 -1.752 0.000 0.813 13 P CB 0.257 31.105 31.700 -1.420 0.000 0.778 14 E N -1.695 118.257 120.200 -0.414 0.000 2.409 14 E HA -0.137 4.175 4.350 -0.062 0.000 0.198 14 E C 1.435 177.940 176.600 -0.158 0.000 1.024 14 E CA 0.872 57.120 56.400 -0.253 0.000 0.861 14 E CB -0.531 29.010 29.700 -0.265 0.000 0.788 14 E HN 0.533 nan 8.360 nan 0.000 0.521 15 H N -2.347 116.741 119.070 0.031 0.000 2.740 15 H HA 0.020 4.539 4.556 -0.061 0.000 0.265 15 H C 1.148 176.635 175.328 0.264 0.000 0.978 15 H CA -0.102 56.038 56.048 0.154 0.000 1.198 15 H CB 0.222 30.083 29.762 0.165 0.000 1.467 15 H HN 0.200 nan 8.280 nan 0.000 0.511 16 W N 1.816 123.227 121.300 0.185 0.000 2.350 16 W HA -0.144 4.480 4.660 -0.060 0.000 0.289 16 W C 2.394 179.016 176.519 0.171 0.000 1.215 16 W CA 1.282 58.724 57.345 0.161 0.000 1.236 16 W CB -1.328 28.140 29.460 0.013 0.000 1.130 16 W HN 0.569 nan 8.180 nan 0.000 0.541 17 H N -0.395 118.848 119.070 0.289 0.000 2.426 17 H HA -0.120 4.399 4.556 -0.062 0.000 0.298 17 H C 1.856 177.268 175.328 0.140 0.000 1.107 17 H CA 2.068 58.224 56.048 0.180 0.000 1.298 17 H CB -0.731 29.085 29.762 0.090 0.000 1.377 17 H HN 0.052 nan 8.280 nan 0.000 0.519 18 K N -0.053 120.095 120.400 -0.420 0.000 2.097 18 K HA -0.114 4.168 4.320 -0.062 0.000 0.206 18 K C 1.233 177.751 176.600 -0.136 0.000 1.049 18 K CA 1.554 57.675 56.287 -0.276 0.000 0.933 18 K CB 0.157 32.516 32.500 -0.235 0.000 0.717 18 K HN 0.448 nan 8.250 nan 0.000 0.442 19 D N -1.077 119.252 120.400 -0.118 0.000 2.388 19 D HA 0.055 4.657 4.640 -0.062 0.000 0.208 19 D C -0.402 175.430 176.300 -0.780 0.000 1.035 19 D CA 0.600 54.364 54.000 -0.393 0.000 0.875 19 D CB 0.553 41.137 40.800 -0.361 0.000 0.984 19 D HN 0.023 nan 8.370 nan 0.000 0.508 20 F N 0.254 120.214 119.950 0.018 0.000 2.691 20 F HA 0.299 4.788 4.527 -0.063 0.000 0.371 20 F C -1.898 173.932 175.800 0.051 0.000 1.159 20 F CA -1.901 56.099 58.000 0.001 0.000 1.174 20 F CB 1.932 40.891 39.000 -0.068 0.000 1.419 20 F HN -0.258 nan 8.300 nan 0.000 0.514 21 P HA -0.150 nan 4.420 nan 0.000 0.221 21 P C 2.006 179.389 177.300 0.138 0.000 1.145 21 P CA 1.128 64.303 63.100 0.125 0.000 0.795 21 P CB 0.514 32.254 31.700 0.066 0.000 0.775 22 I N -0.637 120.020 120.570 0.143 0.000 2.700 22 I HA -0.244 3.889 4.170 -0.062 0.000 0.261 22 I C 1.834 178.025 176.117 0.123 0.000 1.219 22 I CA 0.854 62.224 61.300 0.117 0.000 1.463 22 I CB -0.283 37.778 38.000 0.101 0.000 1.092 22 I HN -0.067 nan 8.210 nan 0.000 0.452 23 A N 0.692 123.613 122.820 0.169 0.000 2.032 23 A HA -0.224 4.059 4.320 -0.062 0.000 0.221 23 A C 2.018 179.670 177.584 0.113 0.000 1.165 23 A CA 1.537 53.678 52.037 0.173 0.000 0.645 23 A CB -0.320 18.836 19.000 0.260 0.000 0.807 23 A HN 0.468 nan 8.150 nan 0.000 0.453 24 K N -0.260 120.198 120.400 0.098 0.000 2.397 24 K HA 0.217 4.499 4.320 -0.062 0.000 0.202 24 K C 1.050 177.679 176.600 0.048 0.000 1.022 24 K CA 0.147 56.464 56.287 0.050 0.000 1.141 24 K CB 0.416 32.932 32.500 0.026 0.000 0.857 24 K HN 0.378 nan 8.250 nan 0.000 0.514 25 G N 1.456 110.293 108.800 0.062 0.000 2.590 25 G HA2 -0.091 3.832 3.960 -0.062 0.000 0.276 25 G HA3 -0.091 3.832 3.960 -0.062 0.000 0.276 25 G C 0.572 175.504 174.900 0.053 0.000 1.337 25 G CA -0.272 44.862 45.100 0.057 0.000 1.030 25 G HN 0.079 nan 8.290 nan 0.000 0.534 26 E N -0.592 119.641 120.200 0.055 0.000 2.385 26 E HA -0.014 4.299 4.350 -0.062 0.000 0.194 26 E C 1.593 178.241 176.600 0.079 0.000 1.013 26 E CA 0.372 56.806 56.400 0.057 0.000 0.866 26 E CB 0.325 30.055 29.700 0.049 0.000 0.832 26 E HN 0.673 nan 8.360 nan 0.000 0.500 27 R N 0.424 120.981 120.500 0.094 0.000 2.734 27 R HA 0.250 4.552 4.340 -0.062 0.000 0.395 27 R C -0.079 176.319 176.300 0.163 0.000 1.096 27 R CA -0.427 55.754 56.100 0.134 0.000 1.071 27 R CB 0.281 30.654 30.300 0.122 0.000 1.348 27 R HN -0.239 nan 8.270 nan 0.000 0.600 28 Q N 1.075 120.962 119.800 0.144 0.000 2.373 28 Q HA 0.316 4.619 4.340 -0.062 0.000 0.255 28 Q C -0.439 175.672 176.000 0.185 0.000 0.980 28 Q CA 0.246 56.137 55.803 0.147 0.000 0.882 28 Q CB 1.863 30.661 28.738 0.101 0.000 1.249 28 Q HN 0.321 nan 8.270 nan 0.000 0.438 29 S N 2.684 118.498 115.700 0.190 0.000 2.599 29 S HA 0.661 5.093 4.470 -0.062 0.000 0.294 29 S C -2.323 172.303 174.600 0.043 0.000 1.094 29 S CA -1.142 57.146 58.200 0.147 0.000 0.931 29 S CB 2.148 65.495 63.200 0.244 0.000 1.093 29 S HN 0.465 nan 8.310 nan 0.000 0.488 30 P HA 0.497 nan 4.420 nan 0.000 0.289 30 P C -0.939 176.213 177.300 -0.245 0.000 1.299 30 P CA -0.377 62.461 63.100 -0.436 0.000 0.766 30 P CB 0.628 31.912 31.700 -0.693 0.000 1.226 31 V N -4.630 115.107 119.914 -0.296 0.000 3.181 31 V HA 0.549 4.632 4.120 -0.062 0.000 0.308 31 V C -1.007 174.972 176.094 -0.191 0.000 1.214 31 V CA -1.056 61.112 62.300 -0.219 0.000 1.053 31 V CB 1.392 33.015 31.823 -0.334 0.000 1.069 31 V HN 0.458 nan 8.190 nan 0.000 0.441 32 D N 0.514 120.808 120.400 -0.176 0.000 2.225 32 D HA 0.490 5.092 4.640 -0.062 0.000 0.248 32 D C -0.458 175.706 176.300 -0.228 0.000 1.096 32 D CA -0.200 53.703 54.000 -0.161 0.000 0.863 32 D CB 1.053 41.777 40.800 -0.128 0.000 1.156 32 D HN 0.656 nan 8.370 nan 0.000 0.450 33 I N 3.215 123.620 120.570 -0.275 0.000 2.312 33 I HA 0.132 4.264 4.170 -0.062 0.000 0.291 33 I C -0.047 175.841 176.117 -0.381 0.000 1.031 33 I CA -0.488 60.545 61.300 -0.446 0.000 1.293 33 I CB 1.044 38.580 38.000 -0.773 0.000 1.403 33 I HN 0.367 nan 8.210 nan 0.000 0.484 34 D N 5.098 125.322 120.400 -0.293 0.000 2.456 34 D HA 0.045 4.648 4.640 -0.062 0.000 0.219 34 D C 1.396 177.585 176.300 -0.184 0.000 1.126 34 D CA -0.409 53.483 54.000 -0.180 0.000 0.890 34 D CB 1.106 41.848 40.800 -0.097 0.000 1.025 34 D HN 0.657 nan 8.370 nan 0.000 0.511 35 T N 1.139 115.560 114.554 -0.221 0.000 2.897 35 T HA -0.202 4.110 4.350 -0.062 0.000 0.271 35 T C 1.265 175.841 174.700 -0.206 0.000 1.084 35 T CA 1.111 63.122 62.100 -0.147 0.000 1.123 35 T CB -0.284 68.544 68.868 -0.067 0.000 0.865 35 T HN 0.468 nan 8.240 nan 0.000 0.496 36 H N -0.197 118.897 119.070 0.040 0.000 2.562 36 H HA 0.222 4.741 4.556 -0.062 0.000 0.267 36 H C 1.766 177.106 175.328 0.021 0.000 0.959 36 H CA 1.058 57.127 56.048 0.036 0.000 1.204 36 H CB 0.122 29.896 29.762 0.021 0.000 1.430 36 H HN 0.395 nan 8.280 nan 0.000 0.545 37 T N 0.420 115.023 114.554 0.080 0.000 3.069 37 T HA 0.303 4.616 4.350 -0.062 0.000 0.252 37 T C 0.821 175.535 174.700 0.022 0.000 1.053 37 T CA -0.029 62.097 62.100 0.043 0.000 0.964 37 T CB -0.018 68.862 68.868 0.019 0.000 1.005 37 T HN 0.293 nan 8.240 nan 0.000 0.532 38 A N 1.891 124.724 122.820 0.021 0.000 2.401 38 A HA 0.513 4.796 4.320 -0.062 0.000 0.259 38 A C 0.326 177.941 177.584 0.051 0.000 1.103 38 A CA -0.251 51.811 52.037 0.041 0.000 0.789 38 A CB 0.329 19.388 19.000 0.099 0.000 1.035 38 A HN -0.003 nan 8.150 nan 0.000 0.491 39 K N 2.222 122.647 120.400 0.042 0.000 2.248 39 K HA 0.182 4.465 4.320 -0.062 0.000 0.281 39 K C -1.040 175.561 176.600 0.001 0.000 1.054 39 K CA -0.384 55.919 56.287 0.027 0.000 0.903 39 K CB 0.538 33.043 32.500 0.009 0.000 1.077 39 K HN 0.656 nan 8.250 nan 0.000 0.474 40 Y N 3.324 123.561 120.300 -0.105 0.000 2.544 40 Y HA 0.097 4.609 4.550 -0.063 0.000 0.330 40 Y C -0.333 175.505 175.900 -0.103 0.000 1.136 40 Y CA -0.386 57.611 58.100 -0.172 0.000 1.417 40 Y CB 0.511 38.863 38.460 -0.179 0.000 1.229 40 Y HN 0.507 nan 8.280 nan 0.000 0.532 41 D N 8.638 128.572 120.400 -0.776 0.000 2.481 41 D HA 0.309 4.912 4.640 -0.062 0.000 0.246 41 D C -2.390 173.383 176.300 -0.878 0.000 1.109 41 D CA -2.678 50.950 54.000 -0.621 0.000 0.845 41 D CB 2.011 42.644 40.800 -0.278 0.000 1.160 41 D HN 0.387 nan 8.370 nan 0.000 0.534 42 P HA -0.002 nan 4.420 nan 0.000 0.249 42 P C 0.831 178.013 177.300 -0.196 0.000 1.229 42 P CA 0.287 63.111 63.100 -0.459 0.000 0.788 42 P CB 0.264 31.861 31.700 -0.172 0.000 1.072 43 S N -1.035 114.556 115.700 -0.182 0.000 2.524 43 S HA 0.090 4.522 4.470 -0.062 0.000 0.216 43 S C 0.807 175.370 174.600 -0.063 0.000 0.987 43 S CA -0.322 57.824 58.200 -0.089 0.000 0.909 43 S CB -0.846 62.313 63.200 -0.068 0.000 0.781 43 S HN 0.018 nan 8.310 nan 0.000 0.521 44 L N 2.499 123.669 121.223 -0.088 0.000 2.367 44 L HA 0.324 4.627 4.340 -0.062 0.000 0.275 44 L C 0.151 177.036 176.870 0.025 0.000 1.129 44 L CA -0.416 54.423 54.840 -0.002 0.000 0.839 44 L CB 0.761 42.832 42.059 0.019 0.000 1.133 44 L HN 0.158 nan 8.230 nan 0.000 0.453 45 K N 4.082 124.517 120.400 0.059 0.000 2.098 45 K HA 0.380 4.662 4.320 -0.062 0.000 0.244 45 K C -2.329 174.340 176.600 0.114 0.000 1.014 45 K CA -1.421 54.898 56.287 0.054 0.000 0.917 45 K CB 0.128 32.643 32.500 0.024 0.000 1.072 45 K HN 0.293 nan 8.250 nan 0.000 0.477 46 P HA 0.082 nan 4.420 nan 0.000 0.274 46 P C -0.545 176.782 177.300 0.046 0.000 1.231 46 P CA -0.257 62.904 63.100 0.103 0.000 0.790 46 P CB 0.471 32.200 31.700 0.048 0.000 0.951 47 L N 0.857 122.100 121.223 0.033 0.000 2.464 47 L HA 0.239 4.541 4.340 -0.062 0.000 0.264 47 L C 0.888 177.695 176.870 -0.105 0.000 1.199 47 L CA 0.366 55.142 54.840 -0.106 0.000 0.818 47 L CB 0.301 42.249 42.059 -0.185 0.000 1.102 47 L HN 0.370 nan 8.230 nan 0.000 0.473 48 S N 0.966 116.575 115.700 -0.151 0.000 2.733 48 S HA 0.449 4.881 4.470 -0.062 0.000 0.307 48 S C -0.705 173.765 174.600 -0.217 0.000 1.127 48 S CA -0.513 57.599 58.200 -0.146 0.000 1.097 48 S CB 0.982 64.116 63.200 -0.110 0.000 1.003 48 S HN 0.264 nan 8.310 nan 0.000 0.477 49 V N 4.215 123.974 119.914 -0.258 0.000 2.313 49 V HA 0.445 4.528 4.120 -0.062 0.000 0.278 49 V C -0.026 175.839 176.094 -0.381 0.000 1.017 49 V CA -0.566 61.464 62.300 -0.451 0.000 0.823 49 V CB 1.245 32.732 31.823 -0.560 0.000 1.010 49 V HN 0.762 nan 8.190 nan 0.000 0.443 50 S N 4.771 120.296 115.700 -0.293 0.000 2.528 50 S HA 0.496 4.929 4.470 -0.062 0.000 0.303 50 S C -0.302 174.332 174.600 0.057 0.000 1.123 50 S CA -0.332 57.805 58.200 -0.105 0.000 1.138 50 S CB 0.153 63.328 63.200 -0.043 0.000 0.984 50 S HN 0.655 nan 8.310 nan 0.000 0.474 51 Y N 1.281 121.570 120.300 -0.018 0.000 2.641 51 Y HA 0.143 4.657 4.550 -0.060 0.000 0.248 51 Y C 1.655 177.557 175.900 0.002 0.000 1.170 51 Y CA -1.511 56.580 58.100 -0.015 0.000 1.201 51 Y CB -0.203 38.242 38.460 -0.026 0.000 1.232 51 Y HN 0.571 nan 8.280 nan 0.000 0.537 52 D N -0.568 119.914 120.400 0.136 0.000 2.263 52 D HA -0.160 4.443 4.640 -0.062 0.000 0.208 52 D C 0.730 177.077 176.300 0.078 0.000 0.971 52 D CA 0.968 55.017 54.000 0.082 0.000 0.867 52 D CB 0.102 40.929 40.800 0.044 0.000 0.929 52 D HN 0.333 nan 8.370 nan 0.000 0.492 53 Q N 0.263 120.118 119.800 0.091 0.000 2.175 53 Q HA 0.355 4.658 4.340 -0.062 0.000 0.225 53 Q C 0.120 176.181 176.000 0.102 0.000 0.837 53 Q CA -0.297 55.553 55.803 0.079 0.000 1.032 53 Q CB 1.275 30.050 28.738 0.063 0.000 1.137 53 Q HN 0.249 nan 8.270 nan 0.000 0.483 54 A N 1.245 124.140 122.820 0.125 0.000 2.511 54 A HA 0.273 4.556 4.320 -0.062 0.000 0.242 54 A C 0.082 177.799 177.584 0.221 0.000 1.069 54 A CA 0.513 52.661 52.037 0.186 0.000 0.763 54 A CB 0.268 19.367 19.000 0.165 0.000 1.001 54 A HN 0.093 nan 8.150 nan 0.000 0.498 55 T N 2.495 117.222 114.554 0.290 0.000 2.892 55 T HA 0.474 4.787 4.350 -0.062 0.000 0.311 55 T C 0.125 174.853 174.700 0.047 0.000 1.033 55 T CA -0.245 61.946 62.100 0.151 0.000 0.991 55 T CB 0.711 69.634 68.868 0.091 0.000 0.981 55 T HN 0.871 nan 8.240 nan 0.000 0.457 56 S N 3.079 118.666 115.700 -0.189 0.000 2.632 56 S HA 0.665 5.098 4.470 -0.062 0.000 0.271 56 S C 0.704 175.133 174.600 -0.284 0.000 1.260 56 S CA -0.935 56.893 58.200 -0.620 0.000 1.010 56 S CB 1.252 64.090 63.200 -0.604 0.000 0.965 56 S HN 0.578 nan 8.310 nan 0.000 0.534 57 L N -0.207 120.856 121.223 -0.267 0.000 2.666 57 L HA 0.482 4.785 4.340 -0.062 0.000 0.184 57 L C 1.060 177.893 176.870 -0.061 0.000 1.092 57 L CA 0.016 54.782 54.840 -0.124 0.000 0.857 57 L CB 0.244 42.251 42.059 -0.087 0.000 1.281 57 L HN 0.602 nan 8.230 nan 0.000 0.489 58 R N -0.143 120.318 120.500 -0.065 0.000 2.707 58 R HA 0.560 4.863 4.340 -0.062 0.000 0.272 58 R C -1.737 174.520 176.300 -0.070 0.000 1.011 58 R CA -0.596 55.492 56.100 -0.021 0.000 0.893 58 R CB 3.115 33.386 30.300 -0.049 0.000 1.233 58 R HN -0.017 nan 8.270 nan 0.000 0.464 59 I N 3.230 123.735 120.570 -0.108 0.000 2.460 59 I HA 0.526 4.659 4.170 -0.062 0.000 0.298 59 I C -1.597 174.432 176.117 -0.147 0.000 0.989 59 I CA -0.970 60.181 61.300 -0.248 0.000 1.173 59 I CB 1.588 39.237 38.000 -0.585 0.000 1.338 59 I HN 0.549 nan 8.210 nan 0.000 0.456 60 L N 7.366 128.532 121.223 -0.094 0.000 2.482 60 L HA 0.511 4.814 4.340 -0.062 0.000 0.263 60 L C -1.623 175.247 176.870 0.000 0.000 0.957 60 L CA -0.379 54.429 54.840 -0.054 0.000 0.836 60 L CB 1.788 43.822 42.059 -0.042 0.000 1.324 60 L HN 0.610 nan 8.230 nan 0.000 0.406 61 N N 2.537 121.228 118.700 -0.015 0.000 2.434 61 N HA 0.273 4.976 4.740 -0.062 0.000 0.272 61 N C -0.180 175.320 175.510 -0.017 0.000 1.040 61 N CA -0.065 52.992 53.050 0.012 0.000 0.956 61 N CB 1.019 39.496 38.487 -0.017 0.000 1.108 61 N HN 0.821 nan 8.380 nan 0.000 0.481 62 N N 2.628 121.319 118.700 -0.015 0.000 2.184 62 N HA 0.171 4.874 4.740 -0.062 0.000 0.206 62 N C 0.871 176.230 175.510 -0.251 0.000 1.151 62 N CA 0.316 53.327 53.050 -0.065 0.000 0.878 62 N CB 0.126 38.622 38.487 0.015 0.000 1.014 62 N HN 0.632 nan 8.380 nan 0.000 0.512 63 G N -0.233 108.438 108.800 -0.215 0.000 2.157 63 G HA2 -0.317 3.605 3.960 -0.062 0.000 0.248 63 G HA3 -0.317 3.605 3.960 -0.062 0.000 0.248 63 G C 0.353 175.053 174.900 -0.333 0.000 0.979 63 G CA 0.725 45.644 45.100 -0.302 0.000 0.650 63 G HN 0.645 nan 8.290 nan 0.000 0.529 64 H N -0.818 118.342 119.070 0.150 0.000 3.583 64 H HA 0.659 5.221 4.556 0.011 0.000 0.251 64 H C 1.034 176.480 175.328 0.196 0.000 1.060 64 H CA 0.762 56.977 56.048 0.278 0.000 1.159 64 H CB 0.993 30.872 29.762 0.195 0.000 1.496 64 H HN 1.109 nan 8.280 nan 0.000 0.540 65 A N 0.568 123.495 122.820 0.178 0.000 2.457 65 A HA 0.480 4.763 4.320 -0.062 0.000 0.305 65 A C -1.892 175.796 177.584 0.174 0.000 1.110 65 A CA -0.831 51.276 52.037 0.115 0.000 0.616 65 A CB 0.230 19.226 19.000 -0.007 0.000 1.371 65 A HN 0.185 nan 8.150 nan 0.000 0.525 66 F N 0.137 120.182 119.950 0.158 0.000 2.482 66 F HA 0.762 5.238 4.527 -0.083 0.000 0.331 66 F C -0.499 175.334 175.800 0.055 0.000 1.115 66 F CA -0.853 57.161 58.000 0.024 0.000 0.955 66 F CB 1.247 40.186 39.000 -0.102 0.000 1.136 66 F HN 0.485 nan 8.300 nan 0.000 0.452 67 N N 2.137 120.911 118.700 0.125 0.000 2.400 67 N HA 0.564 5.267 4.740 -0.062 0.000 0.288 67 N C -1.545 173.912 175.510 -0.089 0.000 1.024 67 N CA -1.036 52.030 53.050 0.027 0.000 0.894 67 N CB 2.621 41.112 38.487 0.008 0.000 1.173 67 N HN 0.428 nan 8.380 nan 0.000 0.487 68 V N 2.143 121.872 119.914 -0.308 0.000 2.383 68 V HA 0.190 4.272 4.120 -0.062 0.000 0.275 68 V C 0.019 175.917 176.094 -0.326 0.000 1.036 68 V CA -0.394 61.595 62.300 -0.518 0.000 0.889 68 V CB 0.893 32.088 31.823 -1.047 0.000 0.985 68 V HN 0.669 nan 8.190 nan 0.000 0.459 69 E N 3.882 123.929 120.200 -0.255 0.000 2.214 69 E HA 0.622 4.934 4.350 -0.062 0.000 0.274 69 E C -1.373 175.066 176.600 -0.268 0.000 0.977 69 E CA -0.425 55.905 56.400 -0.115 0.000 0.827 69 E CB 2.016 31.664 29.700 -0.087 0.000 1.130 69 E HN 0.483 nan 8.360 nan 0.000 0.394 70 F N 0.435 120.367 119.950 -0.031 0.000 2.575 70 F HA 0.181 4.671 4.527 -0.062 0.000 0.330 70 F C 0.223 176.038 175.800 0.026 0.000 1.056 70 F CA -1.029 56.972 58.000 0.001 0.000 0.964 70 F CB 1.245 40.239 39.000 -0.010 0.000 1.258 70 F HN 0.309 nan 8.300 nan 0.000 0.484 71 D N 1.211 121.736 120.400 0.208 0.000 2.336 71 D HA 0.090 4.693 4.640 -0.062 0.000 0.249 71 D C -0.031 176.382 176.300 0.189 0.000 1.213 71 D CA -0.161 53.930 54.000 0.152 0.000 0.870 71 D CB 0.365 41.228 40.800 0.105 0.000 1.076 71 D HN 0.504 nan 8.370 nan 0.000 0.483 72 D N 1.241 121.770 120.400 0.215 0.000 2.463 72 D HA -0.059 4.544 4.640 -0.062 0.000 0.224 72 D C 0.994 177.464 176.300 0.282 0.000 1.174 72 D CA -0.124 54.036 54.000 0.267 0.000 0.829 72 D CB -0.285 40.794 40.800 0.464 0.000 0.993 72 D HN 0.223 nan 8.370 nan 0.000 0.497 73 S N -0.844 114.973 115.700 0.194 0.000 2.481 73 S HA -0.040 4.392 4.470 -0.062 0.000 0.231 73 S C 0.720 175.398 174.600 0.129 0.000 0.996 73 S CA 0.256 58.556 58.200 0.167 0.000 0.942 73 S CB -0.163 63.105 63.200 0.113 0.000 0.768 73 S HN 0.338 nan 8.310 nan 0.000 0.520 74 Q N -0.103 119.756 119.800 0.098 0.000 2.511 74 Q HA 0.353 4.655 4.340 -0.062 0.000 0.289 74 Q C -1.926 174.085 176.000 0.019 0.000 1.021 74 Q CA -0.982 54.852 55.803 0.052 0.000 0.785 74 Q CB 1.023 29.789 28.738 0.047 0.000 1.472 74 Q HN 0.023 nan 8.270 nan 0.000 0.411 75 D N 1.678 122.072 120.400 -0.010 0.000 2.540 75 D HA 0.031 4.634 4.640 -0.062 0.000 0.237 75 D C 0.145 176.449 176.300 0.006 0.000 1.181 75 D CA 0.670 54.651 54.000 -0.032 0.000 1.119 75 D CB 0.321 41.094 40.800 -0.044 0.000 1.119 75 D HN 0.312 nan 8.370 nan 0.000 0.498 76 K N 0.397 120.813 120.400 0.027 0.000 2.225 76 K HA 0.258 4.540 4.320 -0.062 0.000 0.204 76 K C 0.607 177.254 176.600 0.078 0.000 1.047 76 K CA 0.201 56.521 56.287 0.056 0.000 0.970 76 K CB 0.647 33.193 32.500 0.076 0.000 0.939 76 K HN 0.153 nan 8.250 nan 0.000 0.472 77 A N 2.126 124.992 122.820 0.076 0.000 2.328 77 A HA 0.486 4.768 4.320 -0.062 0.000 0.318 77 A C -0.463 177.238 177.584 0.196 0.000 1.347 77 A CA -0.642 51.495 52.037 0.165 0.000 0.842 77 A CB 0.374 19.323 19.000 -0.084 0.000 1.148 77 A HN 0.061 nan 8.150 nan 0.000 0.499 78 V N 0.549 120.582 119.914 0.198 0.000 2.960 78 V HA 0.907 4.990 4.120 -0.062 0.000 0.315 78 V C -0.864 175.260 176.094 0.050 0.000 1.087 78 V CA -1.073 61.299 62.300 0.121 0.000 0.982 78 V CB 1.710 33.539 31.823 0.011 0.000 1.039 78 V HN 0.818 nan 8.190 nan 0.000 0.437 79 L N 3.035 124.241 121.223 -0.029 0.000 2.362 79 L HA 0.880 5.182 4.340 -0.062 0.000 0.275 79 L C -0.369 176.419 176.870 -0.137 0.000 0.998 79 L CA -0.015 54.691 54.840 -0.223 0.000 0.820 79 L CB 1.555 43.272 42.059 -0.570 0.000 1.270 79 L HN 1.098 nan 8.230 nan 0.000 0.415 80 K N 3.038 123.347 120.400 -0.153 0.000 2.533 80 K HA 0.969 5.252 4.320 -0.062 0.000 0.284 80 K C -0.282 176.241 176.600 -0.129 0.000 1.025 80 K CA -0.597 55.635 56.287 -0.092 0.000 0.900 80 K CB 1.210 33.686 32.500 -0.040 0.000 1.519 80 K HN 0.993 nan 8.250 nan 0.000 0.432 81 G N -0.612 108.131 108.800 -0.095 0.000 2.587 81 G HA2 0.241 4.164 3.960 -0.062 0.000 0.212 81 G HA3 0.241 4.164 3.960 -0.062 0.000 0.212 81 G C 0.519 175.349 174.900 -0.117 0.000 1.327 81 G CA 0.078 45.126 45.100 -0.087 0.000 0.898 81 G HN 1.798 nan 8.290 nan 0.000 0.551 82 G N -0.679 108.078 108.800 -0.072 0.000 2.596 82 G HA2 -0.014 3.908 3.960 -0.062 0.000 0.295 82 G HA3 -0.014 3.908 3.960 -0.062 0.000 0.295 82 G C -0.496 174.392 174.900 -0.020 0.000 1.240 82 G CA 1.519 46.585 45.100 -0.057 0.000 0.985 82 G HN 1.579 nan 8.290 nan 0.000 0.555 83 P HA 0.285 nan 4.420 nan 0.000 0.257 83 P C 0.601 177.853 177.300 -0.079 0.000 1.281 83 P CA 0.240 63.322 63.100 -0.031 0.000 0.826 83 P CB -0.033 31.660 31.700 -0.013 0.000 1.237 84 L N 0.066 121.208 121.223 -0.134 0.000 2.399 84 L HA 0.420 4.723 4.340 -0.062 0.000 0.265 84 L C 0.344 177.216 176.870 0.003 0.000 1.089 84 L CA -0.517 54.248 54.840 -0.125 0.000 0.802 84 L CB 0.561 42.441 42.059 -0.299 0.000 1.180 84 L HN -0.247 nan 8.230 nan 0.000 0.454 85 D N 1.045 121.509 120.400 0.107 0.000 2.375 85 D HA 0.563 5.165 4.640 -0.062 0.000 0.247 85 D C 0.254 176.630 176.300 0.128 0.000 1.061 85 D CA 0.337 54.389 54.000 0.087 0.000 0.834 85 D CB 1.982 42.817 40.800 0.059 0.000 1.247 85 D HN 0.759 nan 8.370 nan 0.000 0.489 86 G N 1.643 110.471 108.800 0.047 0.000 2.782 86 G HA2 -0.165 3.758 3.960 -0.062 0.000 0.228 86 G HA3 -0.165 3.758 3.960 -0.062 0.000 0.228 86 G C -0.455 174.472 174.900 0.045 0.000 1.372 86 G CA -0.681 44.411 45.100 -0.014 0.000 0.862 86 G HN 0.486 nan 8.290 nan 0.000 0.547 87 T N 0.715 115.227 114.554 -0.069 0.000 2.824 87 T HA 0.588 4.901 4.350 -0.062 0.000 0.280 87 T C -0.921 173.643 174.700 -0.228 0.000 0.995 87 T CA 0.004 62.071 62.100 -0.055 0.000 1.009 87 T CB 1.236 70.040 68.868 -0.107 0.000 0.955 87 T HN 0.488 nan 8.240 nan 0.000 0.452 88 Y N 1.892 122.088 120.300 -0.172 0.000 2.356 88 Y HA 0.429 4.941 4.550 -0.064 0.000 0.334 88 Y C 0.830 176.646 175.900 -0.141 0.000 0.958 88 Y CA -0.936 57.066 58.100 -0.162 0.000 1.196 88 Y CB 0.908 39.280 38.460 -0.148 0.000 1.137 88 Y HN 0.344 nan 8.280 nan 0.000 0.485 89 R N 2.587 122.897 120.500 -0.317 0.000 2.357 89 R HA 0.317 4.619 4.340 -0.062 0.000 0.296 89 R C -0.781 175.444 176.300 -0.126 0.000 1.052 89 R CA -1.064 54.840 56.100 -0.326 0.000 0.988 89 R CB 0.833 30.612 30.300 -0.869 0.000 1.025 89 R HN 0.589 nan 8.270 nan 0.000 0.469 90 L N 5.352 126.542 121.223 -0.055 0.000 2.433 90 L HA 0.072 4.375 4.340 -0.062 0.000 0.275 90 L C 0.505 177.326 176.870 -0.083 0.000 1.128 90 L CA 0.883 55.557 54.840 -0.276 0.000 0.875 90 L CB 0.397 42.147 42.059 -0.515 0.000 1.171 90 L HN 0.792 nan 8.230 nan 0.000 0.463 91 I N 2.817 123.403 120.570 0.026 0.000 3.445 91 I HA 0.155 4.287 4.170 -0.062 0.000 0.288 91 I C -0.180 176.027 176.117 0.150 0.000 1.198 91 I CA 0.114 61.521 61.300 0.180 0.000 1.417 91 I CB 0.275 38.413 38.000 0.230 0.000 1.205 91 I HN 0.899 nan 8.210 nan 0.000 0.448 92 Q N 0.306 120.166 119.800 0.100 0.000 2.687 92 Q HA 0.390 4.693 4.340 -0.062 0.000 0.295 92 Q C -1.200 174.913 176.000 0.188 0.000 0.920 92 Q CA -0.784 55.116 55.803 0.162 0.000 0.766 92 Q CB 1.352 30.134 28.738 0.072 0.000 1.467 92 Q HN 0.132 nan 8.270 nan 0.000 0.415 93 F N -1.173 118.864 119.950 0.144 0.000 2.613 93 F HA 0.941 5.433 4.527 -0.058 0.000 0.314 93 F C -1.163 174.622 175.800 -0.025 0.000 1.075 93 F CA -0.639 57.338 58.000 -0.039 0.000 0.945 93 F CB 1.961 40.919 39.000 -0.071 0.000 1.310 93 F HN 0.896 nan 8.300 nan 0.000 0.467 94 H N -0.382 118.764 119.070 0.127 0.000 3.003 94 H HA 0.581 5.104 4.556 -0.056 0.000 0.327 94 H C -2.354 172.820 175.328 -0.256 0.000 1.353 94 H CA -1.128 54.868 56.048 -0.087 0.000 1.142 94 H CB 1.365 31.087 29.762 -0.066 0.000 1.864 94 H HN 0.628 nan 8.280 nan 0.000 0.529 95 F N -0.028 119.889 119.950 -0.055 0.000 2.598 95 F HA 0.533 5.018 4.527 -0.070 0.000 0.327 95 F C 0.375 176.217 175.800 0.070 0.000 1.057 95 F CA -0.668 57.393 58.000 0.102 0.000 0.957 95 F CB 1.576 40.773 39.000 0.329 0.000 1.278 95 F HN 0.420 nan 8.300 nan 0.000 0.484 96 H N -0.213 119.197 119.070 0.566 0.000 2.600 96 H HA 0.379 4.901 4.556 -0.056 0.000 0.357 96 H C -1.438 174.215 175.328 0.542 0.000 1.106 96 H CA -0.833 55.434 56.048 0.365 0.000 1.193 96 H CB 2.398 32.319 29.762 0.264 0.000 1.594 96 H HN 0.832 nan 8.280 nan 0.000 0.526 97 W N 1.688 123.240 121.300 0.419 0.000 2.961 97 W HA 0.670 5.281 4.660 -0.081 0.000 0.368 97 W C -1.164 175.583 176.519 0.381 0.000 1.213 97 W CA -1.182 56.366 57.345 0.338 0.000 1.173 97 W CB 0.564 30.213 29.460 0.316 0.000 1.487 97 W HN 0.709 nan 8.180 nan 0.000 0.585 98 G N -0.323 108.758 108.800 0.468 0.000 2.788 98 G HA2 0.431 4.353 3.960 -0.062 0.000 0.293 98 G HA3 0.431 4.353 3.960 -0.062 0.000 0.293 98 G C 0.146 175.279 174.900 0.388 0.000 1.305 98 G CA -0.424 44.910 45.100 0.390 0.000 1.005 98 G HN 1.036 nan 8.290 nan 0.000 0.496 99 S N -1.333 114.551 115.700 0.308 0.000 2.522 99 S HA 0.244 4.677 4.470 -0.062 0.000 0.227 99 S C 0.703 175.417 174.600 0.190 0.000 0.986 99 S CA 0.218 58.564 58.200 0.243 0.000 0.929 99 S CB -0.400 62.920 63.200 0.200 0.000 0.769 99 S HN 0.334 nan 8.310 nan 0.000 0.529 100 L N 0.185 121.514 121.223 0.176 0.000 2.409 100 L HA 0.461 4.764 4.340 -0.062 0.000 0.255 100 L C -0.099 176.823 176.870 0.087 0.000 1.027 100 L CA -0.923 53.985 54.840 0.113 0.000 0.834 100 L CB 1.588 43.701 42.059 0.090 0.000 1.426 100 L HN -0.161 nan 8.230 nan 0.000 0.411 101 D N 1.109 121.539 120.400 0.050 0.000 2.219 101 D HA -0.061 4.542 4.640 -0.062 0.000 0.205 101 D C 1.502 177.802 176.300 -0.001 0.000 0.970 101 D CA 1.202 55.218 54.000 0.027 0.000 0.851 101 D CB 0.165 40.971 40.800 0.011 0.000 0.943 101 D HN 0.760 nan 8.370 nan 0.000 0.488 102 G N 0.041 108.828 108.800 -0.020 0.000 3.518 102 G HA2 0.128 4.051 3.960 -0.062 0.000 0.273 102 G HA3 0.128 4.051 3.960 -0.062 0.000 0.273 102 G C 0.106 174.939 174.900 -0.112 0.000 1.199 102 G CA -0.260 44.797 45.100 -0.071 0.000 0.899 102 G HN 0.239 nan 8.290 nan 0.000 0.533 103 Q N -2.014 117.723 119.800 -0.105 0.000 2.479 103 Q HA 0.533 4.836 4.340 -0.062 0.000 0.276 103 Q C -0.069 175.808 176.000 -0.206 0.000 0.989 103 Q CA -0.244 55.415 55.803 -0.240 0.000 0.864 103 Q CB 1.273 29.889 28.738 -0.204 0.000 1.444 103 Q HN 0.467 nan 8.270 nan 0.000 0.388 104 G N 1.273 109.753 108.800 -0.534 0.000 3.768 104 G HA2 -0.131 3.792 3.960 -0.062 0.000 0.214 104 G HA3 -0.131 3.792 3.960 -0.062 0.000 0.214 104 G C 0.026 174.816 174.900 -0.184 0.000 1.058 104 G CA 0.161 45.117 45.100 -0.240 0.000 0.890 104 G HN 1.237 nan 8.290 nan 0.000 0.393 105 S N 0.481 116.110 115.700 -0.119 0.000 2.584 105 S HA 0.538 4.970 4.470 -0.062 0.000 0.270 105 S C 0.814 175.403 174.600 -0.017 0.000 1.346 105 S CA 0.883 59.145 58.200 0.104 0.000 1.018 105 S CB 2.048 65.433 63.200 0.309 0.000 0.899 105 S HN 0.409 nan 8.310 nan 0.000 0.542 106 E N 0.503 120.783 120.200 0.134 0.000 2.152 106 E HA 0.073 4.385 4.350 -0.062 0.000 0.195 106 E C -0.078 176.476 176.600 -0.077 0.000 0.934 106 E CA 0.258 56.680 56.400 0.036 0.000 0.869 106 E CB -0.105 29.577 29.700 -0.030 0.000 0.842 106 E HN 0.785 nan 8.360 nan 0.000 0.472 107 H N 0.531 119.700 119.070 0.165 0.000 2.671 107 H HA 0.163 4.681 4.556 -0.063 0.000 0.372 107 H C 0.095 175.526 175.328 0.173 0.000 1.227 107 H CA 0.567 56.716 56.048 0.169 0.000 1.426 107 H CB 0.895 30.808 29.762 0.252 0.000 1.480 107 H HN 0.021 nan 8.280 nan 0.000 0.611 108 T N -1.654 112.984 114.554 0.139 0.000 2.883 108 T HA 0.602 4.915 4.350 -0.062 0.000 0.301 108 T C -1.143 173.489 174.700 -0.112 0.000 1.158 108 T CA -1.019 61.051 62.100 -0.048 0.000 1.007 108 T CB 1.088 69.893 68.868 -0.105 0.000 1.186 108 T HN 0.290 nan 8.240 nan 0.000 0.499 109 V N 2.235 122.041 119.914 -0.180 0.000 2.409 109 V HA 0.389 4.471 4.120 -0.062 0.000 0.290 109 V C -0.489 175.511 176.094 -0.158 0.000 1.017 109 V CA -0.685 61.497 62.300 -0.197 0.000 0.841 109 V CB 0.803 32.557 31.823 -0.115 0.000 1.003 109 V HN 1.126 nan 8.190 nan 0.000 0.426 110 D N 4.299 124.606 120.400 -0.156 0.000 2.708 110 D HA -0.184 4.419 4.640 -0.062 0.000 0.236 110 D C 1.058 177.299 176.300 -0.099 0.000 1.146 110 D CA 1.049 54.990 54.000 -0.099 0.000 0.662 110 D CB -0.455 40.310 40.800 -0.059 0.000 1.059 110 D HN 0.873 nan 8.370 nan 0.000 0.428 111 K N -2.626 117.703 120.400 -0.119 0.000 3.472 111 K HA -0.261 4.022 4.320 -0.062 0.000 0.315 111 K C 0.566 177.075 176.600 -0.152 0.000 1.320 111 K CA 1.258 57.474 56.287 -0.118 0.000 0.962 111 K CB -1.033 31.415 32.500 -0.087 0.000 1.251 111 K HN 0.533 nan 8.250 nan 0.000 0.443 112 K N 2.296 122.578 120.400 -0.195 0.000 2.249 112 K HA 0.174 4.457 4.320 -0.062 0.000 0.280 112 K C -0.432 175.955 176.600 -0.355 0.000 1.033 112 K CA -0.122 55.992 56.287 -0.287 0.000 0.946 112 K CB 0.622 32.911 32.500 -0.352 0.000 1.005 112 K HN -0.016 nan 8.250 nan 0.000 0.469 113 K N 3.127 123.312 120.400 -0.358 0.000 2.156 113 K HA 0.274 4.556 4.320 -0.062 0.000 0.254 113 K C -1.039 175.330 176.600 -0.385 0.000 0.950 113 K CA -0.723 55.380 56.287 -0.307 0.000 0.849 113 K CB 1.118 33.441 32.500 -0.295 0.000 1.100 113 K HN 0.356 nan 8.250 nan 0.000 0.434 114 Y N -0.252 119.940 120.300 -0.179 0.000 2.534 114 Y HA 0.298 4.810 4.550 -0.063 0.000 0.329 114 Y C 1.266 177.147 175.900 -0.031 0.000 1.154 114 Y CA -0.561 57.490 58.100 -0.081 0.000 1.192 114 Y CB 1.577 40.030 38.460 -0.012 0.000 1.275 114 Y HN 0.774 nan 8.280 nan 0.000 0.491 115 A N 1.041 123.977 122.820 0.193 0.000 2.015 115 A HA 0.388 4.670 4.320 -0.062 0.000 0.219 115 A C 0.743 178.448 177.584 0.201 0.000 1.163 115 A CA 1.556 53.671 52.037 0.130 0.000 0.646 115 A CB -0.470 18.579 19.000 0.082 0.000 0.806 115 A HN 0.739 nan 8.150 nan 0.000 0.448 116 A N -1.499 121.484 122.820 0.271 0.000 2.599 116 A HA 0.655 4.937 4.320 -0.062 0.000 0.290 116 A C -1.002 176.807 177.584 0.374 0.000 1.101 116 A CA -0.284 51.971 52.037 0.362 0.000 0.674 116 A CB 0.786 20.005 19.000 0.364 0.000 1.277 116 A HN 0.198 nan 8.150 nan 0.000 0.419 117 E N 0.732 121.167 120.200 0.391 0.000 2.302 117 E HA 0.450 4.762 4.350 -0.062 0.000 0.263 117 E C -1.662 175.015 176.600 0.128 0.000 0.897 117 E CA -0.661 55.876 56.400 0.229 0.000 0.809 117 E CB 1.281 31.096 29.700 0.192 0.000 1.270 117 E HN 0.788 nan 8.360 nan 0.000 0.410 118 L N 4.869 126.143 121.223 0.085 0.000 2.367 118 L HA 0.324 4.627 4.340 -0.062 0.000 0.275 118 L C -1.384 175.397 176.870 -0.147 0.000 1.129 118 L CA 0.358 55.049 54.840 -0.247 0.000 0.839 118 L CB 0.483 42.379 42.059 -0.272 0.000 1.133 118 L HN 0.594 nan 8.230 nan 0.000 0.453 119 H N 5.139 124.009 119.070 -0.334 0.000 2.589 119 H HA 0.497 5.015 4.556 -0.064 0.000 0.335 119 H C -1.083 174.091 175.328 -0.258 0.000 1.019 119 H CA -0.952 54.969 56.048 -0.212 0.000 1.213 119 H CB 1.493 31.168 29.762 -0.146 0.000 1.472 119 H HN 0.519 nan 8.280 nan 0.000 0.508 120 L N 4.438 125.670 121.223 0.015 0.000 2.265 120 L HA 0.291 4.594 4.340 -0.062 0.000 0.289 120 L C -0.493 176.368 176.870 -0.015 0.000 1.033 120 L CA -0.619 54.223 54.840 0.004 0.000 0.814 120 L CB 1.255 43.343 42.059 0.048 0.000 1.203 120 L HN 0.348 nan 8.230 nan 0.000 0.423 121 V N 2.684 122.561 119.914 -0.061 0.000 2.427 121 V HA 0.468 4.551 4.120 -0.062 0.000 0.286 121 V C -0.632 175.452 176.094 -0.017 0.000 1.034 121 V CA -0.711 61.618 62.300 0.048 0.000 0.893 121 V CB 1.038 32.964 31.823 0.172 0.000 0.982 121 V HN 0.663 nan 8.190 nan 0.000 0.452 122 H N 3.122 122.306 119.070 0.191 0.000 2.717 122 H HA 0.612 5.132 4.556 -0.060 0.000 0.366 122 H C -0.780 174.787 175.328 0.398 0.000 1.132 122 H CA -0.939 55.250 56.048 0.234 0.000 1.180 122 H CB 1.273 31.125 29.762 0.149 0.000 1.678 122 H HN 0.779 nan 8.280 nan 0.000 0.537 123 W N 0.935 122.442 121.300 0.345 0.000 2.578 123 W HA 0.461 5.083 4.660 -0.063 0.000 0.346 123 W C -0.497 176.004 176.519 -0.029 0.000 1.075 123 W CA -0.889 56.586 57.345 0.217 0.000 1.233 123 W CB 0.782 30.391 29.460 0.247 0.000 1.358 123 W HN 0.462 nan 8.180 nan 0.000 0.574 124 N N 2.533 121.185 118.700 -0.081 0.000 2.405 124 N HA 0.041 4.744 4.740 -0.062 0.000 0.260 124 N C 0.533 175.976 175.510 -0.110 0.000 1.152 124 N CA 0.273 52.965 53.050 -0.597 0.000 0.948 124 N CB 0.786 39.005 38.487 -0.447 0.000 1.111 124 N HN 0.523 nan 8.380 nan 0.000 0.485 128 Y N 1.433 121.794 120.300 0.102 0.000 2.461 128 Y HA 0.356 4.869 4.550 -0.062 0.000 0.277 128 Y C 1.753 177.722 175.900 0.115 0.000 1.182 128 Y CA 0.627 58.781 58.100 0.090 0.000 1.276 128 Y CB 0.960 39.443 38.460 0.039 0.000 1.087 128 Y HN 0.453 nan 8.280 nan 0.000 0.519 129 G N 0.802 109.790 108.800 0.314 0.000 2.609 129 G HA2 -0.377 3.546 3.960 -0.062 0.000 0.235 129 G HA3 -0.377 3.546 3.960 -0.062 0.000 0.235 129 G C -0.036 174.926 174.900 0.104 0.000 1.177 129 G CA 0.863 46.102 45.100 0.232 0.000 0.707 129 G HN 0.549 nan 8.290 nan 0.000 0.513 130 D N -2.279 118.011 120.400 -0.183 0.000 2.615 130 D HA 0.557 5.160 4.640 -0.062 0.000 0.267 130 D C 0.553 176.307 176.300 -0.910 0.000 1.236 130 D CA -0.241 53.312 54.000 -0.745 0.000 0.839 130 D CB 0.043 40.641 40.800 -0.337 0.000 1.380 130 D HN 0.279 nan 8.370 nan 0.000 0.433 131 F N 1.026 120.199 119.950 -1.295 0.000 2.095 131 F HA 0.074 4.566 4.527 -0.059 0.000 0.298 131 F C 2.149 177.730 175.800 -0.365 0.000 1.104 131 F CA 2.325 59.819 58.000 -0.844 0.000 1.232 131 F CB -0.372 38.208 39.000 -0.699 0.000 0.987 131 F HN 0.523 nan 8.300 nan 0.000 0.475 132 G N 0.096 108.741 108.800 -0.259 0.000 2.498 132 G HA2 -0.186 3.737 3.960 -0.062 0.000 0.219 132 G HA3 -0.186 3.737 3.960 -0.062 0.000 0.219 132 G C 1.704 176.445 174.900 -0.266 0.000 1.119 132 G CA 0.501 45.458 45.100 -0.239 0.000 0.766 132 G HN 0.185 nan 8.290 nan 0.000 0.552 133 K N 0.618 120.869 120.400 -0.250 0.000 2.128 133 K HA 0.259 4.541 4.320 -0.062 0.000 0.202 133 K C 2.872 179.288 176.600 -0.306 0.000 1.050 133 K CA 0.894 57.063 56.287 -0.196 0.000 0.966 133 K CB -0.616 31.838 32.500 -0.077 0.000 0.759 133 K HN 0.193 nan 8.250 nan 0.000 0.454 134 A N 1.755 124.412 122.820 -0.272 0.000 1.883 134 A HA -0.158 4.124 4.320 -0.062 0.000 0.217 134 A C 2.293 179.650 177.584 -0.379 0.000 1.186 134 A CA 2.280 54.166 52.037 -0.252 0.000 0.624 134 A CB -1.083 17.960 19.000 0.073 0.000 0.822 134 A HN 0.148 nan 8.150 nan 0.000 0.444 135 V N -2.560 117.056 119.914 -0.496 0.000 2.546 135 V HA -0.244 3.839 4.120 -0.062 0.000 0.254 135 V C 1.488 177.414 176.094 -0.279 0.000 1.076 135 V CA 2.263 64.312 62.300 -0.418 0.000 1.087 135 V CB -0.872 30.666 31.823 -0.474 0.000 0.674 135 V HN 0.556 nan 8.190 nan 0.000 0.470 136 Q N 0.308 119.936 119.800 -0.285 0.000 2.247 136 Q HA 0.313 4.616 4.340 -0.062 0.000 0.205 136 Q C -0.025 175.823 176.000 -0.253 0.000 0.896 136 Q CA 0.278 55.945 55.803 -0.225 0.000 0.950 136 Q CB 0.351 28.971 28.738 -0.198 0.000 1.054 136 Q HN 0.741 nan 8.270 nan 0.000 0.482 137 Q N -0.044 119.574 119.800 -0.303 0.000 2.397 137 Q HA 0.275 4.578 4.340 -0.062 0.000 0.275 137 Q C -1.876 174.039 176.000 -0.143 0.000 1.090 137 Q CA -1.872 53.750 55.803 -0.301 0.000 0.809 137 Q CB 2.117 30.442 28.738 -0.688 0.000 1.362 137 Q HN -0.110 nan 8.270 nan 0.000 0.431 138 P HA -0.153 nan 4.420 nan 0.000 0.218 138 P C 0.302 177.619 177.300 0.028 0.000 1.148 138 P CA 1.530 64.626 63.100 -0.008 0.000 0.822 138 P CB 0.362 32.071 31.700 0.016 0.000 0.784 139 D N -1.512 118.934 120.400 0.077 0.000 2.593 139 D HA 0.123 4.726 4.640 -0.062 0.000 0.241 139 D C 1.603 178.064 176.300 0.268 0.000 1.257 139 D CA -0.422 53.680 54.000 0.170 0.000 0.828 139 D CB -0.856 40.061 40.800 0.195 0.000 1.049 139 D HN 0.005 nan 8.370 nan 0.000 0.490 140 G N 0.784 109.657 108.800 0.123 0.000 2.480 140 G HA2 -0.034 3.889 3.960 -0.062 0.000 0.216 140 G HA3 -0.034 3.889 3.960 -0.062 0.000 0.216 140 G C 0.777 175.815 174.900 0.231 0.000 1.200 140 G CA 0.588 45.740 45.100 0.087 0.000 0.782 140 G HN 0.324 nan 8.290 nan 0.000 0.554 141 L N -0.704 120.643 121.223 0.207 0.000 2.303 141 L HA 0.749 5.051 4.340 -0.062 0.000 0.266 141 L C -0.432 176.533 176.870 0.158 0.000 1.011 141 L CA -1.152 53.855 54.840 0.278 0.000 0.818 141 L CB 2.313 44.437 42.059 0.107 0.000 1.326 141 L HN 0.140 nan 8.230 nan 0.000 0.435 142 A N 1.208 124.076 122.820 0.079 0.000 2.335 142 A HA 0.716 4.998 4.320 -0.062 0.000 0.304 142 A C -1.006 176.465 177.584 -0.189 0.000 1.118 142 A CA -0.437 51.431 52.037 -0.282 0.000 0.757 142 A CB 1.410 20.018 19.000 -0.654 0.000 1.188 142 A HN 0.346 nan 8.150 nan 0.000 0.460 143 V N 3.744 123.390 119.914 -0.447 0.000 2.378 143 V HA 0.364 4.446 4.120 -0.062 0.000 0.288 143 V C -0.177 175.753 176.094 -0.273 0.000 1.016 143 V CA -0.398 61.617 62.300 -0.476 0.000 0.840 143 V CB 1.193 32.347 31.823 -1.115 0.000 0.994 143 V HN 0.835 nan 8.190 nan 0.000 0.431 144 L N 4.767 125.968 121.223 -0.037 0.000 2.305 144 L HA 0.804 5.107 4.340 -0.062 0.000 0.281 144 L C 0.671 177.602 176.870 0.102 0.000 1.085 144 L CA 0.463 55.307 54.840 0.006 0.000 0.813 144 L CB 0.932 43.005 42.059 0.022 0.000 1.157 144 L HN 0.740 nan 8.230 nan 0.000 0.436 145 G N 6.163 115.057 108.800 0.156 0.000 2.416 145 G HA2 0.667 4.589 3.960 -0.062 0.000 0.329 145 G HA3 0.667 4.589 3.960 -0.062 0.000 0.329 145 G C -1.069 173.777 174.900 -0.091 0.000 1.173 145 G CA -0.517 44.699 45.100 0.193 0.000 0.929 145 G HN 0.574 nan 8.290 nan 0.000 0.475 146 I N 1.169 121.660 120.570 -0.132 0.000 2.533 146 I HA 0.333 4.465 4.170 -0.062 0.000 0.290 146 I C -0.847 175.119 176.117 -0.251 0.000 1.056 146 I CA -0.671 60.494 61.300 -0.225 0.000 1.057 146 I CB 2.196 40.157 38.000 -0.065 0.000 1.240 146 I HN 0.242 nan 8.210 nan 0.000 0.423 147 F N 5.352 125.250 119.950 -0.086 0.000 2.382 147 F HA 0.417 4.906 4.527 -0.063 0.000 0.331 147 F C 0.011 175.741 175.800 -0.116 0.000 1.121 147 F CA -0.459 57.407 58.000 -0.223 0.000 1.183 147 F CB 0.567 39.005 39.000 -0.938 0.000 1.207 147 F HN 0.172 nan 8.300 nan 0.000 0.555 148 L N 2.480 123.829 121.223 0.210 0.000 2.325 148 L HA 0.399 4.702 4.340 -0.062 0.000 0.281 148 L C -0.422 176.582 176.870 0.223 0.000 1.004 148 L CA -0.603 54.342 54.840 0.175 0.000 0.823 148 L CB 1.635 43.794 42.059 0.166 0.000 1.236 148 L HN 0.587 nan 8.230 nan 0.000 0.415 149 K N 2.458 122.974 120.400 0.193 0.000 2.156 149 K HA 0.733 5.016 4.320 -0.062 0.000 0.254 149 K C -1.051 175.603 176.600 0.090 0.000 0.950 149 K CA -0.831 55.580 56.287 0.207 0.000 0.849 149 K CB 1.893 34.542 32.500 0.249 0.000 1.100 149 K HN 0.187 nan 8.250 nan 0.000 0.434 150 V N 2.927 122.876 119.914 0.057 0.000 2.455 150 V HA 0.409 4.492 4.120 -0.062 0.000 0.273 150 V C 0.629 176.733 176.094 0.017 0.000 1.045 150 V CA 0.752 63.059 62.300 0.012 0.000 0.976 150 V CB 0.193 32.014 31.823 -0.003 0.000 0.993 150 V HN 1.083 nan 8.190 nan 0.000 0.475 151 G N 3.596 112.402 108.800 0.010 0.000 3.206 151 G HA2 0.258 4.181 3.960 -0.062 0.000 0.146 151 G HA3 0.258 4.181 3.960 -0.062 0.000 0.146 151 G C -0.257 174.646 174.900 0.006 0.000 1.214 151 G CA -0.217 44.891 45.100 0.014 0.000 1.297 151 G HN 0.501 nan 8.290 nan 0.000 0.659 152 S N 0.814 116.521 115.700 0.012 0.000 2.576 152 S HA 0.569 5.002 4.470 -0.062 0.000 0.276 152 S C 0.835 175.440 174.600 0.010 0.000 1.339 152 S CA 0.167 58.374 58.200 0.011 0.000 1.039 152 S CB 1.013 64.223 63.200 0.016 0.000 0.902 152 S HN 1.032 nan 8.310 nan 0.000 0.516 153 A N 2.328 125.153 122.820 0.008 0.000 2.429 153 A HA 0.415 4.697 4.320 -0.062 0.000 0.242 153 A C 0.196 177.795 177.584 0.025 0.000 1.088 153 A CA 0.049 52.091 52.037 0.010 0.000 0.784 153 A CB 0.078 19.085 19.000 0.012 0.000 1.038 153 A HN 0.632 nan 8.150 nan 0.000 0.501 154 K N 1.402 121.824 120.400 0.036 0.000 2.572 154 K HA 0.472 4.754 4.320 -0.062 0.000 0.244 154 K C -2.464 174.186 176.600 0.083 0.000 0.965 154 K CA -1.854 54.470 56.287 0.061 0.000 0.943 154 K CB 1.530 34.075 32.500 0.075 0.000 1.154 154 K HN 0.252 nan 8.250 nan 0.000 0.447 155 P HA -0.184 nan 4.420 nan 0.000 0.215 155 P C 1.044 178.419 177.300 0.126 0.000 1.163 155 P CA 1.635 64.784 63.100 0.081 0.000 0.894 155 P CB 0.183 31.918 31.700 0.059 0.000 0.791 156 G N -0.943 107.937 108.800 0.134 0.000 2.501 156 G HA2 -0.213 3.709 3.960 -0.062 0.000 0.220 156 G HA3 -0.213 3.709 3.960 -0.062 0.000 0.220 156 G C 1.306 176.426 174.900 0.366 0.000 1.114 156 G CA 0.453 45.664 45.100 0.185 0.000 0.757 156 G HN 0.287 nan 8.290 nan 0.000 0.559 157 L N -0.847 120.560 121.223 0.306 0.000 2.556 157 L HA 0.379 4.681 4.340 -0.062 0.000 0.226 157 L C 2.385 179.414 176.870 0.266 0.000 1.089 157 L CA 0.751 55.800 54.840 0.347 0.000 0.864 157 L CB 0.199 42.408 42.059 0.250 0.000 1.067 157 L HN 0.125 nan 8.230 nan 0.000 0.477 158 Q N 0.476 120.401 119.800 0.209 0.000 2.135 158 Q HA -0.243 4.059 4.340 -0.062 0.000 0.204 158 Q C 2.071 178.169 176.000 0.163 0.000 0.981 158 Q CA 1.925 57.815 55.803 0.145 0.000 0.856 158 Q CB -0.082 28.722 28.738 0.110 0.000 0.902 158 Q HN 0.455 nan 8.270 nan 0.000 0.425 159 K N -1.212 119.348 120.400 0.267 0.000 2.147 159 K HA -0.078 4.205 4.320 -0.062 0.000 0.205 159 K C 1.868 178.623 176.600 0.258 0.000 1.049 159 K CA 1.128 57.594 56.287 0.298 0.000 0.936 159 K CB 0.051 32.804 32.500 0.423 0.000 0.722 159 K HN 0.065 nan 8.250 nan 0.000 0.446 160 V N 0.340 120.356 119.914 0.170 0.000 2.307 160 V HA -0.208 3.875 4.120 -0.062 0.000 0.245 160 V C 2.140 178.098 176.094 -0.227 0.000 1.045 160 V CA 1.358 63.588 62.300 -0.118 0.000 1.024 160 V CB -0.219 31.569 31.823 -0.059 0.000 0.651 160 V HN 0.075 nan 8.190 nan 0.000 0.449 161 V N 0.378 120.240 119.914 -0.087 0.000 2.287 161 V HA -0.295 3.788 4.120 -0.062 0.000 0.248 161 V C 2.279 178.292 176.094 -0.135 0.000 1.053 161 V CA 2.347 64.586 62.300 -0.103 0.000 1.027 161 V CB -0.691 31.138 31.823 0.011 0.000 0.646 161 V HN 0.569 nan 8.190 nan 0.000 0.447 162 D N -0.726 119.634 120.400 -0.067 0.000 2.218 162 D HA -0.121 4.482 4.640 -0.062 0.000 0.204 162 D C 1.840 178.086 176.300 -0.090 0.000 0.976 162 D CA 1.312 55.282 54.000 -0.051 0.000 0.853 162 D CB -0.045 40.763 40.800 0.013 0.000 0.939 162 D HN 0.407 nan 8.370 nan 0.000 0.481 163 V N 0.268 120.089 119.914 -0.155 0.000 3.650 163 V HA 0.038 4.121 4.120 -0.062 0.000 0.271 163 V C 1.960 177.883 176.094 -0.286 0.000 1.281 163 V CA 0.231 62.420 62.300 -0.185 0.000 1.120 163 V CB -0.163 31.560 31.823 -0.167 0.000 0.856 163 V HN 0.112 nan 8.190 nan 0.000 0.443 164 L N -0.212 120.788 121.223 -0.371 0.000 2.089 164 L HA -0.213 4.090 4.340 -0.062 0.000 0.213 164 L C 2.355 179.066 176.870 -0.264 0.000 1.079 164 L CA 2.083 56.665 54.840 -0.429 0.000 0.758 164 L CB -0.937 40.817 42.059 -0.508 0.000 0.891 164 L HN 0.330 nan 8.230 nan 0.000 0.433 165 D N -0.068 120.221 120.400 -0.185 0.000 2.190 165 D HA -0.166 4.437 4.640 -0.062 0.000 0.200 165 D C 2.281 178.514 176.300 -0.112 0.000 0.992 165 D CA 1.825 55.750 54.000 -0.124 0.000 0.854 165 D CB 0.061 40.808 40.800 -0.088 0.000 0.936 165 D HN 0.431 nan 8.370 nan 0.000 0.462 166 S N -0.094 115.530 115.700 -0.127 0.000 2.558 166 S HA -0.006 4.427 4.470 -0.062 0.000 0.217 166 S C 1.426 175.958 174.600 -0.113 0.000 0.975 166 S CA -0.265 57.873 58.200 -0.103 0.000 0.912 166 S CB -0.327 62.821 63.200 -0.087 0.000 0.776 166 S HN 0.415 nan 8.310 nan 0.000 0.526 167 I N -2.627 117.853 120.570 -0.151 0.000 3.326 167 I HA 0.510 4.643 4.170 -0.062 0.000 0.336 167 I C 1.063 177.105 176.117 -0.125 0.000 1.543 167 I CA -0.772 60.444 61.300 -0.140 0.000 1.013 167 I CB 0.403 38.294 38.000 -0.182 0.000 1.468 167 I HN -0.072 nan 8.210 nan 0.000 0.515 168 K N 1.687 122.024 120.400 -0.105 0.000 2.074 168 K HA -0.100 4.183 4.320 -0.062 0.000 0.209 168 K C 0.851 177.417 176.600 -0.056 0.000 1.048 168 K CA 2.098 58.335 56.287 -0.083 0.000 0.926 168 K CB 0.023 32.485 32.500 -0.063 0.000 0.713 168 K HN 0.725 nan 8.250 nan 0.000 0.444 169 T N -1.692 112.835 114.554 -0.046 0.000 2.950 169 T HA 0.241 4.554 4.350 -0.062 0.000 0.288 169 T C -0.555 174.125 174.700 -0.034 0.000 1.035 169 T CA -1.082 61.001 62.100 -0.029 0.000 1.028 169 T CB 1.871 70.727 68.868 -0.019 0.000 1.109 169 T HN 0.055 nan 8.240 nan 0.000 0.514 170 K N 0.211 120.594 120.400 -0.029 0.000 2.491 170 K HA 0.299 4.582 4.320 -0.062 0.000 0.279 170 K C 1.396 177.969 176.600 -0.045 0.000 1.026 170 K CA 1.313 57.571 56.287 -0.049 0.000 1.070 170 K CB -0.705 31.757 32.500 -0.064 0.000 0.887 170 K HN 1.109 nan 8.250 nan 0.000 0.481 171 G N 3.277 112.048 108.800 -0.049 0.000 2.234 171 G HA2 -0.249 3.674 3.960 -0.062 0.000 0.235 171 G HA3 -0.249 3.674 3.960 -0.062 0.000 0.235 171 G C -0.303 174.574 174.900 -0.038 0.000 0.997 171 G CA 0.004 45.080 45.100 -0.040 0.000 0.623 171 G HN 0.604 nan 8.290 nan 0.000 0.514 172 K N 1.269 121.643 120.400 -0.043 0.000 2.295 172 K HA 0.517 4.800 4.320 -0.062 0.000 0.270 172 K C 0.460 177.026 176.600 -0.057 0.000 1.011 172 K CA 0.730 56.987 56.287 -0.049 0.000 0.953 172 K CB 1.214 33.680 32.500 -0.057 0.000 0.956 172 K HN 0.630 nan 8.250 nan 0.000 0.477 173 S N -0.411 115.255 115.700 -0.057 0.000 2.627 173 S HA 0.837 5.269 4.470 -0.062 0.000 0.283 173 S C -1.330 173.233 174.600 -0.062 0.000 1.127 173 S CA -1.009 57.154 58.200 -0.062 0.000 0.863 173 S CB 2.211 65.382 63.200 -0.048 0.000 1.121 173 S HN 0.715 nan 8.310 nan 0.000 0.479 174 A N 0.938 123.720 122.820 -0.062 0.000 2.547 174 A HA 0.655 4.937 4.320 -0.062 0.000 0.297 174 A C -1.542 176.045 177.584 0.005 0.000 1.056 174 A CA -0.849 51.166 52.037 -0.037 0.000 0.688 174 A CB 0.894 19.857 19.000 -0.061 0.000 1.282 174 A HN 0.777 nan 8.150 nan 0.000 0.400 175 D N 0.466 120.881 120.400 0.024 0.000 2.472 175 D HA 0.316 4.919 4.640 -0.062 0.000 0.237 175 D C -0.978 175.406 176.300 0.139 0.000 1.141 175 D CA 1.313 55.337 54.000 0.040 0.000 0.875 175 D CB 0.491 41.298 40.800 0.012 0.000 1.192 175 D HN 0.349 nan 8.370 nan 0.000 0.450 176 F N 1.651 121.538 119.950 -0.105 0.000 2.872 176 F HA 0.098 4.594 4.527 -0.052 0.000 0.363 176 F C -0.254 175.480 175.800 -0.110 0.000 1.357 176 F CA -0.563 57.367 58.000 -0.116 0.000 1.174 176 F CB 0.465 39.360 39.000 -0.174 0.000 1.860 176 F HN 0.137 nan 8.300 nan 0.000 0.615 177 T N -1.135 113.243 114.554 -0.293 0.000 2.927 177 T HA 0.396 4.709 4.350 -0.062 0.000 0.281 177 T C 0.450 174.978 174.700 -0.286 0.000 0.998 177 T CA -0.128 61.826 62.100 -0.243 0.000 1.019 177 T CB 1.438 70.231 68.868 -0.125 0.000 1.061 177 T HN 0.506 nan 8.240 nan 0.000 0.518 178 N N -1.443 117.157 118.700 -0.167 0.000 2.741 178 N HA -0.184 4.519 4.740 -0.062 0.000 0.251 178 N C -0.866 174.584 175.510 -0.098 0.000 1.112 178 N CA 0.567 53.551 53.050 -0.111 0.000 0.750 178 N CB -1.774 36.656 38.487 -0.095 0.000 1.119 178 N HN 0.647 nan 8.380 nan 0.000 0.561 179 F N 1.695 121.478 119.950 -0.278 0.000 2.396 179 F HA 0.383 4.877 4.527 -0.054 0.000 0.343 179 F C 0.249 176.114 175.800 0.107 0.000 1.104 179 F CA -0.822 57.103 58.000 -0.125 0.000 1.161 179 F CB 0.833 39.788 39.000 -0.075 0.000 1.146 179 F HN -0.043 nan 8.300 nan 0.000 0.522 180 D N 7.635 127.664 120.400 -0.618 0.000 2.381 180 D HA 0.297 4.900 4.640 -0.062 0.000 0.235 180 D C -2.057 173.950 176.300 -0.489 0.000 1.068 180 D CA -2.506 51.300 54.000 -0.323 0.000 0.832 180 D CB 1.958 42.623 40.800 -0.224 0.000 1.101 180 D HN 0.303 nan 8.370 nan 0.000 0.515 181 P HA 0.058 nan 4.420 nan 0.000 0.249 181 P C 0.789 178.148 177.300 0.099 0.000 1.241 181 P CA 0.070 63.246 63.100 0.126 0.000 0.781 181 P CB 0.402 32.211 31.700 0.182 0.000 1.088 182 R N -0.191 120.352 120.500 0.072 0.000 2.189 182 R HA 0.041 4.344 4.340 -0.062 0.000 0.218 182 R C 2.403 178.723 176.300 0.033 0.000 1.074 182 R CA 1.127 57.289 56.100 0.103 0.000 0.991 182 R CB -0.740 29.607 30.300 0.078 0.000 0.883 182 R HN 0.222 nan 8.270 nan 0.000 0.457 183 G N 0.360 109.140 108.800 -0.033 0.000 2.679 183 G HA2 -0.109 3.814 3.960 -0.062 0.000 0.212 183 G HA3 -0.109 3.814 3.960 -0.062 0.000 0.212 183 G C 1.160 176.106 174.900 0.076 0.000 1.137 183 G CA 0.163 45.264 45.100 0.002 0.000 0.787 183 G HN 0.171 nan 8.290 nan 0.000 0.534 184 L N -0.048 121.231 121.223 0.092 0.000 2.640 184 L HA 0.373 4.676 4.340 -0.062 0.000 0.230 184 L C 0.446 177.354 176.870 0.063 0.000 1.123 184 L CA -0.200 54.700 54.840 0.099 0.000 0.900 184 L CB 0.092 42.183 42.059 0.054 0.000 1.146 184 L HN 0.053 nan 8.230 nan 0.000 0.484 185 L N 2.091 123.348 121.223 0.056 0.000 2.326 185 L HA 0.342 4.644 4.340 -0.062 0.000 0.278 185 L C -1.828 175.055 176.870 0.023 0.000 1.092 185 L CA -1.791 53.070 54.840 0.035 0.000 0.810 185 L CB 0.483 42.560 42.059 0.029 0.000 1.153 185 L HN -0.132 nan 8.230 nan 0.000 0.439 186 P HA 0.048 nan 4.420 nan 0.000 0.274 186 P C 0.249 177.544 177.300 -0.007 0.000 1.256 186 P CA -0.441 62.662 63.100 0.005 0.000 0.795 186 P CB 1.147 32.846 31.700 -0.001 0.000 1.038 187 E N 0.323 120.516 120.200 -0.012 0.000 2.070 187 E HA -0.128 4.184 4.350 -0.062 0.000 0.197 187 E C 0.495 177.076 176.600 -0.031 0.000 1.004 187 E CA 0.956 57.344 56.400 -0.019 0.000 0.805 187 E CB -0.067 29.620 29.700 -0.021 0.000 0.744 187 E HN 0.397 nan 8.360 nan 0.000 0.451 188 S N -0.620 115.053 115.700 -0.045 0.000 2.541 188 S HA 0.289 4.721 4.470 -0.062 0.000 0.283 188 S C 0.320 174.888 174.600 -0.052 0.000 1.196 188 S CA -0.639 57.524 58.200 -0.062 0.000 1.062 188 S CB 0.972 64.109 63.200 -0.105 0.000 1.009 188 S HN 0.287 nan 8.310 nan 0.000 0.502 189 L N 3.049 124.252 121.223 -0.034 0.000 2.872 189 L HA 0.326 4.629 4.340 -0.062 0.000 0.245 189 L C -0.221 176.704 176.870 0.091 0.000 1.211 189 L CA -0.267 54.581 54.840 0.014 0.000 1.013 189 L CB 0.075 42.139 42.059 0.009 0.000 1.326 189 L HN 0.523 nan 8.230 nan 0.000 0.525 190 D N 1.038 121.417 120.400 -0.035 0.000 2.414 190 D HA 0.287 4.889 4.640 -0.062 0.000 0.242 190 D C -0.458 175.821 176.300 -0.034 0.000 1.129 190 D CA 0.610 54.552 54.000 -0.097 0.000 0.885 190 D CB 0.911 41.478 40.800 -0.389 0.000 1.198 190 D HN 0.103 nan 8.370 nan 0.000 0.437 191 Y N -1.666 118.625 120.300 -0.014 0.000 2.705 191 Y HA 0.599 5.112 4.550 -0.062 0.000 0.332 191 Y C -1.361 174.537 175.900 -0.004 0.000 1.221 191 Y CA -1.481 56.596 58.100 -0.039 0.000 1.059 191 Y CB 1.037 39.519 38.460 0.037 0.000 1.298 191 Y HN 0.234 nan 8.280 nan 0.000 0.459 192 W N 0.589 122.143 121.300 0.423 0.000 2.627 192 W HA 0.627 5.249 4.660 -0.063 0.000 0.339 192 W C -0.730 176.040 176.519 0.420 0.000 1.058 192 W CA -0.748 56.777 57.345 0.300 0.000 1.223 192 W CB 2.264 31.856 29.460 0.219 0.000 1.389 192 W HN 0.678 nan 8.180 nan 0.000 0.541 193 T N 2.399 117.312 114.554 0.599 0.000 2.912 193 T HA 0.649 4.962 4.350 -0.062 0.000 0.299 193 T C -1.694 173.280 174.700 0.456 0.000 1.052 193 T CA -0.214 62.159 62.100 0.454 0.000 0.996 193 T CB 1.319 70.385 68.868 0.329 0.000 1.070 193 T HN 0.320 nan 8.240 nan 0.000 0.465 194 Y N 1.751 122.175 120.300 0.207 0.000 2.641 194 Y HA 0.750 5.263 4.550 -0.063 0.000 0.333 194 Y C -3.365 172.657 175.900 0.205 0.000 1.174 194 Y CA -2.836 55.365 58.100 0.168 0.000 1.057 194 Y CB 0.426 38.966 38.460 0.134 0.000 1.322 194 Y HN 0.384 nan 8.280 nan 0.000 0.457 195 P HA 0.545 nan 4.420 nan 0.000 0.293 195 P C -0.330 176.969 177.300 -0.003 0.000 1.313 195 P CA 0.342 63.441 63.100 -0.001 0.000 0.787 195 P CB 1.665 33.415 31.700 0.083 0.000 0.910 196 G N 1.550 110.337 108.800 -0.021 0.000 3.003 196 G HA2 0.689 4.611 3.960 -0.062 0.000 0.243 196 G HA3 0.689 4.611 3.960 -0.062 0.000 0.243 196 G C -1.034 173.977 174.900 0.184 0.000 1.176 196 G CA -0.440 44.754 45.100 0.157 0.000 0.812 196 G HN 0.597 nan 8.290 nan 0.000 0.584 197 S N -1.528 114.362 115.700 0.316 0.000 2.685 197 S HA 0.710 5.143 4.470 -0.062 0.000 0.282 197 S C -0.621 174.152 174.600 0.288 0.000 1.159 197 S CA -0.767 57.559 58.200 0.210 0.000 0.833 197 S CB 1.019 64.317 63.200 0.164 0.000 1.151 197 S HN 0.617 nan 8.310 nan 0.000 0.485 198 L N 1.437 122.748 121.223 0.146 0.000 2.467 198 L HA 0.296 4.599 4.340 -0.062 0.000 0.270 198 L C 1.875 178.876 176.870 0.219 0.000 1.205 198 L CA 0.143 55.085 54.840 0.169 0.000 0.828 198 L CB 0.665 42.757 42.059 0.054 0.000 1.101 198 L HN 1.107 nan 8.230 nan 0.000 0.479 199 T N -3.678 111.060 114.554 0.307 0.000 3.060 199 T HA 0.069 4.381 4.350 -0.062 0.000 0.249 199 T C 0.569 175.429 174.700 0.267 0.000 1.079 199 T CA 0.210 62.496 62.100 0.310 0.000 1.013 199 T CB -0.145 68.931 68.868 0.346 0.000 0.975 199 T HN 0.721 nan 8.240 nan 0.000 0.518 200 T N -0.269 114.306 114.554 0.036 0.000 2.912 200 T HA 0.667 4.980 4.350 -0.062 0.000 0.288 200 T C -3.287 170.894 174.700 -0.864 0.000 1.030 200 T CA -2.460 59.329 62.100 -0.518 0.000 1.020 200 T CB 1.630 70.297 68.868 -0.334 0.000 1.056 200 T HN -0.191 nan 8.240 nan 0.000 0.480 201 P HA 0.123 nan 4.420 nan 0.000 0.266 201 P C -1.616 175.085 177.300 -0.998 0.000 1.193 201 P CA -1.089 61.011 63.100 -1.666 0.000 0.770 201 P CB -0.017 29.988 31.700 -2.826 0.000 0.836 202 P HA 0.041 nan 4.420 nan 0.000 0.252 202 P C 0.115 177.209 177.300 -0.343 0.000 1.265 202 P CA 0.246 62.999 63.100 -0.578 0.000 0.775 202 P CB -0.190 31.420 31.700 -0.151 0.000 1.128 203 L N -2.439 118.581 121.223 -0.338 0.000 3.781 203 L HA -0.215 4.088 4.340 -0.062 0.000 0.426 203 L C 0.437 177.286 176.870 -0.036 0.000 1.197 203 L CA 0.162 54.922 54.840 -0.134 0.000 0.907 203 L CB -2.245 39.752 42.059 -0.103 0.000 1.812 203 L HN 0.100 nan 8.230 nan 0.000 0.956 204 L N 0.396 121.589 121.223 -0.051 0.000 2.456 204 L HA 0.051 4.353 4.340 -0.062 0.000 0.272 204 L C 1.189 178.057 176.870 -0.003 0.000 1.189 204 L CA 0.247 55.069 54.840 -0.029 0.000 0.846 204 L CB 0.225 42.245 42.059 -0.065 0.000 1.111 204 L HN 0.171 nan 8.230 nan 0.000 0.475 205 E N 2.097 122.301 120.200 0.006 0.000 2.028 205 E HA 0.088 4.400 4.350 -0.062 0.000 0.275 205 E C 0.209 176.805 176.600 -0.007 0.000 1.171 205 E CA -0.265 56.150 56.400 0.024 0.000 1.186 205 E CB 0.093 29.819 29.700 0.043 0.000 1.256 205 E HN 0.715 nan 8.360 nan 0.000 0.474 206 C N -1.337 117.944 119.300 -0.032 0.000 3.385 206 C HA 0.382 4.805 4.460 -0.062 0.000 0.288 206 C C 0.545 175.502 174.990 -0.055 0.000 1.429 206 C CA -0.657 58.327 59.018 -0.056 0.000 1.778 206 C CB -1.020 26.656 27.740 -0.107 0.000 2.503 206 C HN 0.159 nan 8.230 nan 0.000 0.646 207 V N 1.755 121.620 119.914 -0.083 0.000 2.547 207 V HA 0.505 4.587 4.120 -0.062 0.000 0.299 207 V C 0.094 176.072 176.094 -0.193 0.000 1.040 207 V CA 0.232 62.410 62.300 -0.203 0.000 0.913 207 V CB 1.669 33.221 31.823 -0.451 0.000 0.992 207 V HN 0.394 nan 8.190 nan 0.000 0.449 208 T N 3.749 118.161 114.554 -0.236 0.000 2.753 208 T HA 0.336 4.648 4.350 -0.062 0.000 0.297 208 T C -0.632 173.893 174.700 -0.293 0.000 0.981 208 T CA -0.042 61.935 62.100 -0.204 0.000 0.956 208 T CB 0.136 68.883 68.868 -0.203 0.000 0.936 208 T HN 0.582 nan 8.240 nan 0.000 0.463 209 W N 3.316 124.417 121.300 -0.332 0.000 2.315 209 W HA 0.600 5.221 4.660 -0.066 0.000 0.316 209 W C -0.035 176.385 176.519 -0.165 0.000 1.211 209 W CA -0.733 56.437 57.345 -0.291 0.000 1.201 209 W CB 0.658 29.838 29.460 -0.467 0.000 1.184 209 W HN 0.454 nan 8.180 nan 0.000 0.544 210 I N 4.206 124.862 120.570 0.142 0.000 2.476 210 I HA 0.186 4.318 4.170 -0.062 0.000 0.281 210 I C -0.897 175.309 176.117 0.148 0.000 1.040 210 I CA -0.698 60.624 61.300 0.038 0.000 1.094 210 I CB 1.026 38.877 38.000 -0.249 0.000 1.219 210 I HN -0.069 nan 8.210 nan 0.000 0.450 211 V N 7.081 127.148 119.914 0.256 0.000 2.347 211 V HA 0.367 4.449 4.120 -0.062 0.000 0.280 211 V C 0.275 176.537 176.094 0.280 0.000 1.021 211 V CA -0.705 61.709 62.300 0.189 0.000 0.847 211 V CB 1.293 33.216 31.823 0.166 0.000 0.990 211 V HN 0.454 nan 8.190 nan 0.000 0.444 212 L N 4.157 125.441 121.223 0.102 0.000 2.410 212 L HA 0.276 4.579 4.340 -0.062 0.000 0.273 212 L C 1.682 178.622 176.870 0.117 0.000 1.144 212 L CA -0.139 54.744 54.840 0.072 0.000 0.863 212 L CB 0.006 42.071 42.059 0.009 0.000 1.140 212 L HN 0.672 nan 8.230 nan 0.000 0.463 213 K N 2.836 123.183 120.400 -0.090 0.000 2.001 213 K HA -0.181 4.102 4.320 -0.062 0.000 0.214 213 K C 0.814 177.420 176.600 0.010 0.000 1.050 213 K CA 1.405 57.519 56.287 -0.287 0.000 0.934 213 K CB 0.131 32.208 32.500 -0.705 0.000 0.718 213 K HN 0.725 nan 8.250 nan 0.000 0.443 214 E N 1.282 121.449 120.200 -0.054 0.000 2.289 214 E HA 0.145 4.457 4.350 -0.062 0.000 0.278 214 E C -2.397 174.233 176.600 0.050 0.000 1.032 214 E CA -2.437 53.964 56.400 0.002 0.000 0.854 214 E CB 1.105 30.773 29.700 -0.052 0.000 1.046 214 E HN 0.126 nan 8.360 nan 0.000 0.409 215 P HA 0.318 nan 4.420 nan 0.000 0.287 215 P C -0.682 176.648 177.300 0.050 0.000 1.296 215 P CA -0.486 62.641 63.100 0.044 0.000 0.811 215 P CB 0.638 32.318 31.700 -0.033 0.000 1.211 216 I N -3.844 116.762 120.570 0.060 0.000 2.910 216 I HA 0.651 4.784 4.170 -0.062 0.000 0.310 216 I C -0.491 175.669 176.117 0.072 0.000 1.043 216 I CA -0.851 60.486 61.300 0.062 0.000 1.053 216 I CB 2.085 40.125 38.000 0.066 0.000 1.242 216 I HN -0.001 nan 8.210 nan 0.000 0.452 217 S N 2.179 117.915 115.700 0.059 0.000 2.578 217 S HA 0.717 5.150 4.470 -0.062 0.000 0.283 217 S C -0.327 174.292 174.600 0.032 0.000 1.195 217 S CA -0.626 57.604 58.200 0.050 0.000 1.050 217 S CB 1.713 64.936 63.200 0.039 0.000 1.012 217 S HN 0.698 nan 8.310 nan 0.000 0.511 218 V N 0.258 120.176 119.914 0.007 0.000 2.876 218 V HA 0.871 4.953 4.120 -0.062 0.000 0.312 218 V C -0.034 176.034 176.094 -0.044 0.000 1.085 218 V CA -1.052 61.226 62.300 -0.036 0.000 0.945 218 V CB 1.601 33.362 31.823 -0.104 0.000 1.017 218 V HN 0.878 nan 8.190 nan 0.000 0.428 219 S N 1.910 117.580 115.700 -0.049 0.000 2.632 219 S HA 0.318 4.751 4.470 -0.062 0.000 0.267 219 S C 1.314 175.873 174.600 -0.069 0.000 1.276 219 S CA 0.454 58.629 58.200 -0.042 0.000 0.998 219 S CB 1.274 64.458 63.200 -0.026 0.000 0.953 219 S HN 1.313 nan 8.310 nan 0.000 0.547 220 S N 0.900 116.571 115.700 -0.049 0.000 2.374 220 S HA -0.183 4.250 4.470 -0.062 0.000 0.227 220 S C 1.644 176.203 174.600 -0.069 0.000 1.037 220 S CA 2.038 60.206 58.200 -0.054 0.000 1.024 220 S CB -0.891 62.291 63.200 -0.029 0.000 0.861 220 S HN 0.829 nan 8.310 nan 0.000 0.456 221 E N 1.102 121.270 120.200 -0.053 0.000 2.085 221 E HA -0.168 4.144 4.350 -0.062 0.000 0.194 221 E C 2.339 178.894 176.600 -0.075 0.000 0.994 221 E CA 1.440 57.810 56.400 -0.049 0.000 0.801 221 E CB -0.284 29.398 29.700 -0.031 0.000 0.743 221 E HN 0.634 nan 8.360 nan 0.000 0.453 222 Q N 0.191 119.932 119.800 -0.098 0.000 2.050 222 Q HA -0.130 4.172 4.340 -0.062 0.000 0.202 222 Q C 2.352 178.192 176.000 -0.265 0.000 0.980 222 Q CA 1.710 57.433 55.803 -0.133 0.000 0.840 222 Q CB -0.201 28.463 28.738 -0.123 0.000 0.898 222 Q HN 0.206 nan 8.270 nan 0.000 0.424 223 V N 1.368 121.070 119.914 -0.353 0.000 2.407 223 V HA -0.260 3.822 4.120 -0.062 0.000 0.248 223 V C 2.277 178.207 176.094 -0.275 0.000 1.055 223 V CA 1.452 63.445 62.300 -0.512 0.000 1.049 223 V CB -0.736 30.873 31.823 -0.357 0.000 0.662 223 V HN 0.320 nan 8.190 nan 0.000 0.455 224 L N -0.082 121.062 121.223 -0.133 0.000 1.990 224 L HA -0.257 4.045 4.340 -0.062 0.000 0.213 224 L C 2.666 179.516 176.870 -0.034 0.000 1.072 224 L CA 1.967 56.775 54.840 -0.053 0.000 0.755 224 L CB -0.668 41.373 42.059 -0.031 0.000 0.889 224 L HN 0.308 nan 8.230 nan 0.000 0.432 225 K N -0.895 119.484 120.400 -0.036 0.000 2.360 225 K HA -0.176 4.107 4.320 -0.062 0.000 0.201 225 K C 1.937 178.523 176.600 -0.023 0.000 1.046 225 K CA 1.107 57.378 56.287 -0.026 0.000 0.940 225 K CB -0.201 32.276 32.500 -0.038 0.000 0.748 225 K HN 0.142 nan 8.250 nan 0.000 0.465 226 F N 1.426 121.144 119.950 -0.387 0.000 2.163 226 F HA -0.032 4.466 4.527 -0.049 0.000 0.297 226 F C 2.128 177.721 175.800 -0.346 0.000 1.094 226 F CA 0.916 58.509 58.000 -0.678 0.000 1.290 226 F CB -0.377 37.831 39.000 -1.321 0.000 1.017 226 F HN -0.102 nan 8.300 nan 0.000 0.483 227 R N 0.394 120.925 120.500 0.053 0.000 2.293 227 R HA -0.119 4.184 4.340 -0.062 0.000 0.219 227 R C 1.551 177.935 176.300 0.140 0.000 1.091 227 R CA 0.853 57.090 56.100 0.228 0.000 1.004 227 R CB -0.295 30.112 30.300 0.179 0.000 0.865 227 R HN 0.325 nan 8.270 nan 0.000 0.469 228 K N 0.227 120.660 120.400 0.055 0.000 2.393 228 K HA 0.119 4.402 4.320 -0.062 0.000 0.193 228 K C 0.578 177.179 176.600 0.001 0.000 1.026 228 K CA 0.128 56.427 56.287 0.019 0.000 1.064 228 K CB 0.307 32.798 32.500 -0.014 0.000 0.833 228 K HN 0.085 nan 8.250 nan 0.000 0.521 229 L N 1.353 122.583 121.223 0.011 0.000 2.475 229 L HA 0.071 4.373 4.340 -0.062 0.000 0.253 229 L C 0.171 177.024 176.870 -0.028 0.000 1.198 229 L CA -0.144 54.686 54.840 -0.016 0.000 0.814 229 L CB 0.398 42.468 42.059 0.019 0.000 1.134 229 L HN 0.114 nan 8.230 nan 0.000 0.478 230 N N -0.776 117.897 118.700 -0.045 0.000 2.292 230 N HA 0.300 5.002 4.740 -0.062 0.000 0.303 230 N C -0.124 175.357 175.510 -0.049 0.000 1.140 230 N CA -0.744 52.283 53.050 -0.037 0.000 0.788 230 N CB 1.752 40.249 38.487 0.016 0.000 1.361 230 N HN 0.330 nan 8.380 nan 0.000 0.489 231 F N 0.485 120.451 119.950 0.026 0.000 2.219 231 F HA -0.001 4.468 4.527 -0.096 0.000 0.294 231 F C 1.585 177.352 175.800 -0.055 0.000 1.086 231 F CA 0.284 58.275 58.000 -0.016 0.000 1.330 231 F CB -0.212 38.794 39.000 0.010 0.000 1.047 231 F HN 0.485 nan 8.300 nan 0.000 0.495 232 N N 0.881 119.686 118.700 0.175 0.000 2.444 232 N HA 0.156 4.859 4.740 -0.062 0.000 0.255 232 N C 0.348 175.879 175.510 0.034 0.000 1.255 232 N CA 0.299 53.398 53.050 0.082 0.000 0.933 232 N CB 0.810 39.346 38.487 0.081 0.000 1.143 232 N HN 0.119 nan 8.380 nan 0.000 0.453 233 G N -0.497 108.311 108.800 0.014 0.000 2.476 233 G HA2 0.121 4.043 3.960 -0.062 0.000 0.286 233 G HA3 0.121 4.043 3.960 -0.062 0.000 0.286 233 G C -0.353 174.548 174.900 0.003 0.000 1.177 233 G CA -0.595 44.504 45.100 -0.002 0.000 0.870 233 G HN 0.764 nan 8.290 nan 0.000 0.528 234 E N -0.245 119.952 120.200 -0.005 0.000 2.465 234 E HA 0.312 4.625 4.350 -0.062 0.000 0.260 234 E C 1.329 177.928 176.600 -0.001 0.000 0.980 234 E CA 0.956 57.353 56.400 -0.004 0.000 0.927 234 E CB 0.024 29.718 29.700 -0.010 0.000 0.934 234 E HN 1.091 nan 8.360 nan 0.000 0.459 235 G N 3.479 112.280 108.800 0.002 0.000 2.157 235 G HA2 -0.278 3.644 3.960 -0.062 0.000 0.248 235 G HA3 -0.278 3.644 3.960 -0.062 0.000 0.248 235 G C -0.136 174.768 174.900 0.007 0.000 0.979 235 G CA 0.410 45.512 45.100 0.003 0.000 0.650 235 G HN 0.583 nan 8.290 nan 0.000 0.529 236 E N 0.917 121.124 120.200 0.012 0.000 2.235 236 E HA 0.543 4.856 4.350 -0.062 0.000 0.265 236 E C -2.187 174.427 176.600 0.024 0.000 0.940 236 E CA -2.012 54.398 56.400 0.017 0.000 0.819 236 E CB 1.754 31.466 29.700 0.021 0.000 1.206 236 E HN 0.163 nan 8.360 nan 0.000 0.409 237 P HA -0.045 nan 4.420 nan 0.000 0.268 237 P C -0.710 176.618 177.300 0.048 0.000 1.205 237 P CA 0.145 63.264 63.100 0.033 0.000 0.771 237 P CB 0.627 32.345 31.700 0.030 0.000 0.858 238 E N 1.990 122.219 120.200 0.049 0.000 2.366 238 E HA 0.020 4.332 4.350 -0.062 0.000 0.266 238 E C -0.462 176.192 176.600 0.091 0.000 1.015 238 E CA 0.105 56.542 56.400 0.062 0.000 0.906 238 E CB 0.292 30.021 29.700 0.050 0.000 0.979 238 E HN 0.372 nan 8.360 nan 0.000 0.443 239 E N 4.649 124.926 120.200 0.128 0.000 2.220 239 E HA 0.251 4.564 4.350 -0.062 0.000 0.256 239 E C -0.685 176.046 176.600 0.220 0.000 0.881 239 E CA -0.432 56.093 56.400 0.208 0.000 0.766 239 E CB 1.315 31.183 29.700 0.280 0.000 1.187 239 E HN 0.393 nan 8.360 nan 0.000 0.419 240 L N 2.838 124.165 121.223 0.173 0.000 2.426 240 L HA 0.237 4.539 4.340 -0.062 0.000 0.271 240 L C 0.515 177.330 176.870 -0.091 0.000 1.169 240 L CA -0.083 54.803 54.840 0.076 0.000 0.836 240 L CB 0.394 42.513 42.059 0.099 0.000 1.112 240 L HN 0.541 nan 8.230 nan 0.000 0.465 241 M N 5.743 125.141 119.600 -0.338 0.000 2.341 241 M HA 0.355 4.797 4.480 -0.062 0.000 0.336 241 M C -0.806 175.293 176.300 -0.335 0.000 1.489 241 M CA -0.205 54.498 55.300 -0.995 0.000 1.278 241 M CB -0.019 32.220 32.600 -0.602 0.000 1.657 241 M HN 0.499 nan 8.290 nan 0.000 0.455 242 V N 1.162 120.889 119.914 -0.313 0.000 3.204 242 V HA 0.501 4.583 4.120 -0.062 0.000 0.298 242 V C -0.535 175.517 176.094 -0.069 0.000 1.328 242 V CA -0.974 61.260 62.300 -0.111 0.000 1.035 242 V CB 1.950 33.876 31.823 0.170 0.000 1.095 242 V HN 0.742 nan 8.190 nan 0.000 0.442 243 D N 2.062 122.434 120.400 -0.046 0.000 2.772 243 D HA -0.155 4.448 4.640 -0.062 0.000 0.233 243 D C 0.428 176.427 176.300 -0.501 0.000 1.143 243 D CA 1.542 55.520 54.000 -0.036 0.000 0.700 243 D CB -0.933 39.886 40.800 0.032 0.000 1.076 243 D HN 1.107 nan 8.370 nan 0.000 0.430 244 N N 0.390 118.743 118.700 -0.578 0.000 2.802 244 N HA 0.037 4.740 4.740 -0.062 0.000 0.288 244 N C -0.127 175.070 175.510 -0.522 0.000 1.268 244 N CA -0.534 51.798 53.050 -1.196 0.000 1.035 244 N CB -0.584 37.393 38.487 -0.850 0.000 1.353 244 N HN 0.476 nan 8.380 nan 0.000 0.522 245 W N -0.545 120.633 121.300 -0.202 0.000 2.736 245 W HA 0.552 5.175 4.660 -0.062 0.000 0.335 245 W C -0.549 176.081 176.519 0.185 0.000 1.059 245 W CA -1.085 56.313 57.345 0.088 0.000 1.226 245 W CB 0.793 30.285 29.460 0.054 0.000 1.416 245 W HN -0.171 nan 8.180 nan 0.000 0.505 246 R N 3.164 123.888 120.500 0.374 0.000 2.500 246 R HA 0.447 4.749 4.340 -0.062 0.000 0.277 246 R C -2.104 174.356 176.300 0.266 0.000 1.026 246 R CA -1.416 54.777 56.100 0.154 0.000 1.058 246 R CB 1.310 31.697 30.300 0.145 0.000 1.078 246 R HN 0.178 nan 8.270 nan 0.000 0.509 247 P HA 0.125 nan 4.420 nan 0.000 0.276 247 P C -1.175 176.157 177.300 0.054 0.000 1.252 247 P CA -0.412 62.806 63.100 0.196 0.000 0.802 247 P CB 0.724 32.476 31.700 0.086 0.000 1.035 248 A N 2.220 125.055 122.820 0.025 0.000 2.531 248 A HA 0.118 4.400 4.320 -0.062 0.000 0.236 248 A C 0.327 177.884 177.584 -0.045 0.000 1.062 248 A CA 0.332 52.341 52.037 -0.048 0.000 0.760 248 A CB -0.482 18.480 19.000 -0.063 0.000 0.995 248 A HN 0.442 nan 8.150 nan 0.000 0.501 249 Q N 1.479 121.245 119.800 -0.057 0.000 2.301 249 Q HA 0.477 4.780 4.340 -0.062 0.000 0.267 249 Q C -2.531 173.445 176.000 -0.040 0.000 1.035 249 Q CA -2.067 53.715 55.803 -0.034 0.000 0.856 249 Q CB 1.316 30.053 28.738 -0.003 0.000 1.337 249 Q HN 0.590 nan 8.270 nan 0.000 0.450 250 P HA -0.006 nan 4.420 nan 0.000 0.267 250 P C 0.513 177.801 177.300 -0.020 0.000 1.205 250 P CA -0.070 63.013 63.100 -0.029 0.000 0.765 250 P CB 0.792 32.479 31.700 -0.022 0.000 0.828 251 L N 3.697 124.898 121.223 -0.037 0.000 2.093 251 L HA -0.147 4.156 4.340 -0.062 0.000 0.208 251 L C 1.395 178.269 176.870 0.007 0.000 1.085 251 L CA 1.682 56.503 54.840 -0.032 0.000 0.755 251 L CB -0.639 41.376 42.059 -0.073 0.000 0.904 251 L HN 0.516 nan 8.230 nan 0.000 0.435 252 K N -1.272 119.129 120.400 0.002 0.000 1.844 252 K HA -0.394 3.889 4.320 -0.062 0.000 0.160 252 K C 0.520 177.132 176.600 0.020 0.000 1.448 252 K CA 1.761 58.055 56.287 0.013 0.000 0.446 252 K CB -1.372 31.141 32.500 0.022 0.000 0.635 252 K HN 0.257 nan 8.250 nan 0.000 0.848 253 N N 2.048 120.766 118.700 0.031 0.000 2.878 253 N HA 0.065 4.768 4.740 -0.062 0.000 0.282 253 N C -0.940 174.599 175.510 0.049 0.000 1.284 253 N CA 0.047 53.117 53.050 0.035 0.000 1.053 253 N CB 0.115 38.622 38.487 0.032 0.000 1.382 253 N HN 0.136 nan 8.380 nan 0.000 0.529 254 R N -0.095 120.436 120.500 0.052 0.000 2.808 254 R HA 0.335 4.637 4.340 -0.062 0.000 0.272 254 R C -1.041 175.291 176.300 0.052 0.000 0.995 254 R CA -0.831 55.316 56.100 0.077 0.000 0.917 254 R CB 1.842 32.220 30.300 0.129 0.000 1.217 254 R HN 0.151 nan 8.270 nan 0.000 0.471 255 Q N 1.935 121.779 119.800 0.072 0.000 2.337 255 Q HA 0.483 4.786 4.340 -0.062 0.000 0.266 255 Q C -1.240 174.815 176.000 0.092 0.000 1.023 255 Q CA -0.575 55.262 55.803 0.058 0.000 0.829 255 Q CB 1.570 30.341 28.738 0.054 0.000 1.306 255 Q HN 0.530 nan 8.270 nan 0.000 0.449 256 I N 3.734 124.336 120.570 0.055 0.000 2.353 256 I HA 0.375 4.507 4.170 -0.062 0.000 0.293 256 I C -0.364 175.828 176.117 0.125 0.000 0.992 256 I CA -0.682 60.674 61.300 0.093 0.000 1.268 256 I CB 1.316 39.297 38.000 -0.033 0.000 1.387 256 I HN 0.500 nan 8.210 nan 0.000 0.478 257 K N 5.344 125.854 120.400 0.184 0.000 2.259 257 K HA 0.795 5.077 4.320 -0.062 0.000 0.252 257 K C -0.831 175.848 176.600 0.133 0.000 0.936 257 K CA -0.730 55.625 56.287 0.114 0.000 0.810 257 K CB 2.543 35.085 32.500 0.070 0.000 1.143 257 K HN 0.643 nan 8.250 nan 0.000 0.427 258 A N 0.737 123.537 122.820 -0.034 0.000 2.294 258 A HA 0.380 4.663 4.320 -0.062 0.000 0.330 258 A C 0.599 177.940 177.584 -0.405 0.000 1.133 258 A CA -0.570 51.279 52.037 -0.314 0.000 0.836 258 A CB 0.933 19.558 19.000 -0.627 0.000 1.190 258 A HN 0.768 nan 8.150 nan 0.000 0.492 259 S N -0.462 114.893 115.700 -0.575 0.000 2.554 259 S HA 0.454 4.886 4.470 -0.062 0.000 0.226 259 S C -0.077 174.536 174.600 0.021 0.000 0.980 259 S CA -0.123 57.811 58.200 -0.443 0.000 0.939 259 S CB -0.731 61.833 63.200 -1.061 0.000 0.832 259 S HN 1.148 nan 8.310 nan 0.000 0.486 260 F N -0.291 119.663 119.950 0.007 0.000 2.629 260 F HA 0.839 5.329 4.527 -0.063 0.000 0.316 260 F C -0.622 175.068 175.800 -0.184 0.000 1.081 260 F CA -1.373 56.579 58.000 -0.081 0.000 0.954 260 F CB 1.019 39.892 39.000 -0.212 0.000 1.337 260 F HN -0.265 nan 8.300 nan 0.000 0.474 261 K N 0.000 120.208 120.400 -0.321 0.000 2.780 261 K HA 0.000 4.283 4.320 -0.062 0.000 0.191 261 K CA 0.000 56.056 56.287 -0.384 0.000 0.838 261 K CB 0.000 32.169 32.500 -0.552 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543