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 1rzc_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 0.000 175.436 175.328 0.180 0.000 0.993 3 H CA 0.000 56.070 56.048 0.036 0.000 1.023 3 H CB 0.000 29.767 29.762 0.008 0.000 1.292 4 H N 1.522 120.419 119.070 -0.288 0.000 2.505 4 H HA 0.165 4.690 4.556 -0.052 0.000 0.351 4 H C -0.122 175.167 175.328 -0.065 0.000 1.151 4 H CA -0.084 55.850 56.048 -0.190 0.000 1.339 4 H CB 0.141 29.788 29.762 -0.192 0.000 1.483 4 H HN 0.491 nan 8.280 nan 0.000 0.558 5 W N 3.021 124.144 121.300 -0.294 0.000 2.209 5 W HA 0.423 5.078 4.660 -0.009 0.000 0.344 5 W C -0.444 175.953 176.519 -0.203 0.000 1.285 5 W CA -0.002 57.156 57.345 -0.310 0.000 1.267 5 W CB -0.120 28.860 29.460 -0.800 0.000 1.167 5 W HN 0.634 nan 8.180 nan 0.000 0.574 6 G N 2.032 110.919 108.800 0.145 0.000 2.694 6 G HA2 0.368 4.299 3.960 -0.049 0.000 0.246 6 G HA3 0.368 4.299 3.960 -0.049 0.000 0.246 6 G C -1.715 173.107 174.900 -0.130 0.000 1.205 6 G CA -0.696 44.301 45.100 -0.172 0.000 0.891 6 G HN 0.477 nan 8.290 nan 0.000 0.515 7 Y N 0.821 121.079 120.300 -0.071 0.000 2.641 7 Y HA 0.454 4.967 4.550 -0.062 0.000 0.248 7 Y C 1.545 177.375 175.900 -0.116 0.000 1.170 7 Y CA -0.182 57.890 58.100 -0.048 0.000 1.201 7 Y CB 1.024 39.450 38.460 -0.058 0.000 1.232 7 Y HN 0.648 nan 8.280 nan 0.000 0.537 8 G N 0.181 108.968 108.800 -0.023 0.000 2.588 8 G HA2 0.125 4.056 3.960 -0.049 0.000 0.281 8 G HA3 0.125 4.056 3.960 -0.049 0.000 0.281 8 G C 0.875 175.745 174.900 -0.049 0.000 1.236 8 G CA -0.325 44.759 45.100 -0.026 0.000 0.969 8 G HN 0.151 nan 8.290 nan 0.000 0.504 9 K N -1.076 119.261 120.400 -0.105 0.000 2.147 9 K HA -0.100 4.190 4.320 -0.049 0.000 0.205 9 K C 1.918 178.317 176.600 -0.335 0.000 1.049 9 K CA 1.848 57.996 56.287 -0.231 0.000 0.936 9 K CB -0.322 31.964 32.500 -0.357 0.000 0.722 9 K HN 0.667 nan 8.250 nan 0.000 0.446 10 H N -1.335 117.693 119.070 -0.070 0.000 2.547 10 H HA 0.132 4.657 4.556 -0.051 0.000 0.272 10 H C 0.380 175.401 175.328 -0.511 0.000 0.971 10 H CA 0.876 56.764 56.048 -0.267 0.000 1.245 10 H CB 0.257 29.936 29.762 -0.138 0.000 1.440 10 H HN 0.404 nan 8.280 nan 0.000 0.540 11 N N -0.136 118.485 118.700 -0.132 0.000 2.194 11 N HA 0.099 4.810 4.740 -0.049 0.000 0.231 11 N C 0.663 176.306 175.510 0.222 0.000 1.247 11 N CA 0.149 53.208 53.050 0.016 0.000 0.884 11 N CB -0.015 38.522 38.487 0.084 0.000 1.146 11 N HN 0.139 nan 8.380 nan 0.000 0.516 12 G N 1.293 110.171 108.800 0.130 0.000 2.683 12 G HA2 0.225 4.156 3.960 -0.049 0.000 0.260 12 G HA3 0.225 4.156 3.960 -0.049 0.000 0.260 12 G C -1.409 173.196 174.900 -0.493 0.000 1.238 12 G CA -0.918 44.158 45.100 -0.040 0.000 0.934 12 G HN -0.012 nan 8.290 nan 0.000 0.534 13 P HA -0.088 nan 4.420 nan 0.000 0.218 13 P C 1.445 178.239 177.300 -0.843 0.000 1.146 13 P CA 0.963 63.007 63.100 -1.760 0.000 0.813 13 P CB 0.254 31.163 31.700 -1.317 0.000 0.778 14 E N -1.701 118.229 120.200 -0.449 0.000 2.418 14 E HA -0.127 4.194 4.350 -0.049 0.000 0.197 14 E C 1.659 178.135 176.600 -0.207 0.000 1.026 14 E CA 0.831 57.055 56.400 -0.293 0.000 0.862 14 E CB -0.634 28.877 29.700 -0.315 0.000 0.799 14 E HN 0.526 nan 8.360 nan 0.000 0.518 15 H N -1.899 117.146 119.070 -0.042 0.000 2.582 15 H HA 0.003 4.531 4.556 -0.048 0.000 0.269 15 H C 1.345 176.756 175.328 0.137 0.000 0.962 15 H CA 0.115 56.197 56.048 0.055 0.000 1.230 15 H CB 0.135 29.954 29.762 0.095 0.000 1.445 15 H HN 0.207 nan 8.280 nan 0.000 0.528 16 W N 1.961 123.336 121.300 0.124 0.000 2.321 16 W HA -0.194 4.437 4.660 -0.048 0.000 0.306 16 W C 2.546 179.124 176.519 0.099 0.000 1.217 16 W CA 1.535 58.947 57.345 0.112 0.000 1.257 16 W CB -1.412 28.056 29.460 0.014 0.000 1.145 16 W HN 0.575 nan 8.180 nan 0.000 0.509 17 H N -0.352 118.894 119.070 0.292 0.000 2.431 17 H HA -0.156 4.371 4.556 -0.048 0.000 0.297 17 H C 1.836 177.234 175.328 0.117 0.000 1.115 17 H CA 2.217 58.368 56.048 0.171 0.000 1.277 17 H CB -0.847 28.968 29.762 0.088 0.000 1.372 17 H HN 0.079 nan 8.280 nan 0.000 0.516 18 K N -0.180 119.913 120.400 -0.512 0.000 2.147 18 K HA -0.110 4.181 4.320 -0.049 0.000 0.205 18 K C 1.179 177.677 176.600 -0.169 0.000 1.049 18 K CA 1.468 57.568 56.287 -0.311 0.000 0.936 18 K CB 0.167 32.508 32.500 -0.265 0.000 0.722 18 K HN 0.475 nan 8.250 nan 0.000 0.446 19 D N -1.039 119.254 120.400 -0.178 0.000 2.388 19 D HA 0.056 4.667 4.640 -0.049 0.000 0.208 19 D C -0.382 175.396 176.300 -0.871 0.000 1.035 19 D CA 0.585 54.299 54.000 -0.477 0.000 0.875 19 D CB 0.567 41.103 40.800 -0.441 0.000 0.984 19 D HN 0.015 nan 8.370 nan 0.000 0.508 20 F N 0.350 120.310 119.950 0.017 0.000 2.686 20 F HA 0.305 4.802 4.527 -0.050 0.000 0.365 20 F C -1.892 173.937 175.800 0.048 0.000 1.196 20 F CA -1.961 56.037 58.000 -0.004 0.000 1.198 20 F CB 1.859 40.806 39.000 -0.088 0.000 1.454 20 F HN -0.253 nan 8.300 nan 0.000 0.539 21 P HA -0.179 nan 4.420 nan 0.000 0.220 21 P C 2.026 179.408 177.300 0.137 0.000 1.144 21 P CA 1.254 64.433 63.100 0.130 0.000 0.800 21 P CB 0.453 32.197 31.700 0.073 0.000 0.772 22 I N -0.895 119.759 120.570 0.140 0.000 2.700 22 I HA -0.242 3.899 4.170 -0.049 0.000 0.261 22 I C 1.877 178.067 176.117 0.121 0.000 1.219 22 I CA 0.686 62.053 61.300 0.111 0.000 1.463 22 I CB -0.240 37.815 38.000 0.091 0.000 1.092 22 I HN -0.079 nan 8.210 nan 0.000 0.452 23 A N 0.555 123.478 122.820 0.173 0.000 1.997 23 A HA -0.241 4.049 4.320 -0.049 0.000 0.221 23 A C 1.956 179.608 177.584 0.115 0.000 1.172 23 A CA 1.594 53.738 52.037 0.178 0.000 0.645 23 A CB -0.353 18.811 19.000 0.274 0.000 0.813 23 A HN 0.451 nan 8.150 nan 0.000 0.454 24 K N 0.000 120.456 120.400 0.094 0.000 2.570 24 K HA 0.227 4.518 4.320 -0.049 0.000 0.210 24 K C 0.856 177.480 176.600 0.041 0.000 1.048 24 K CA 0.129 56.441 56.287 0.042 0.000 1.167 24 K CB 0.362 32.869 32.500 0.011 0.000 0.892 24 K HN 0.402 nan 8.250 nan 0.000 0.480 25 G N 0.954 109.788 108.800 0.056 0.000 2.683 25 G HA2 -0.044 3.887 3.960 -0.049 0.000 0.260 25 G HA3 -0.044 3.887 3.960 -0.049 0.000 0.260 25 G C 0.561 175.490 174.900 0.048 0.000 1.238 25 G CA -0.323 44.808 45.100 0.052 0.000 0.934 25 G HN 0.109 nan 8.290 nan 0.000 0.534 26 E N -0.742 119.487 120.200 0.049 0.000 2.442 26 E HA -0.008 4.313 4.350 -0.049 0.000 0.195 26 E C 1.501 178.144 176.600 0.071 0.000 1.030 26 E CA 0.249 56.678 56.400 0.050 0.000 0.869 26 E CB 0.368 30.095 29.700 0.045 0.000 0.857 26 E HN 0.650 nan 8.360 nan 0.000 0.505 27 R N 0.478 121.031 120.500 0.087 0.000 2.718 27 R HA 0.212 4.523 4.340 -0.049 0.000 0.307 27 R C -0.250 176.143 176.300 0.156 0.000 1.244 27 R CA -0.395 55.782 56.100 0.130 0.000 1.348 27 R CB 0.281 30.658 30.300 0.127 0.000 1.304 27 R HN -0.257 nan 8.270 nan 0.000 0.663 28 Q N 0.870 120.750 119.800 0.133 0.000 2.293 28 Q HA 0.342 4.652 4.340 -0.049 0.000 0.251 28 Q C -0.518 175.572 176.000 0.149 0.000 0.930 28 Q CA -0.031 55.850 55.803 0.129 0.000 0.893 28 Q CB 2.056 30.846 28.738 0.086 0.000 1.215 28 Q HN 0.351 nan 8.270 nan 0.000 0.425 29 S N 2.628 118.418 115.700 0.150 0.000 2.600 29 S HA 0.648 5.089 4.470 -0.049 0.000 0.300 29 S C -2.302 172.279 174.600 -0.033 0.000 1.087 29 S CA -1.147 57.097 58.200 0.073 0.000 0.965 29 S CB 1.977 65.250 63.200 0.122 0.000 1.089 29 S HN 0.458 nan 8.310 nan 0.000 0.496 30 P HA 0.416 nan 4.420 nan 0.000 0.279 30 P C -0.857 176.259 177.300 -0.305 0.000 1.282 30 P CA -0.372 62.396 63.100 -0.553 0.000 0.788 30 P CB 0.570 31.791 31.700 -0.798 0.000 1.139 31 V N -3.972 115.750 119.914 -0.320 0.000 3.141 31 V HA 0.570 4.661 4.120 -0.049 0.000 0.312 31 V C -0.757 175.243 176.094 -0.157 0.000 1.157 31 V CA -1.079 61.080 62.300 -0.235 0.000 1.041 31 V CB 1.466 33.060 31.823 -0.381 0.000 1.071 31 V HN 0.435 nan 8.190 nan 0.000 0.441 32 D N 0.813 121.124 120.400 -0.147 0.000 2.277 32 D HA 0.447 5.058 4.640 -0.049 0.000 0.249 32 D C -0.390 175.800 176.300 -0.183 0.000 1.134 32 D CA -0.171 53.756 54.000 -0.121 0.000 0.863 32 D CB 0.884 41.623 40.800 -0.100 0.000 1.143 32 D HN 0.638 nan 8.370 nan 0.000 0.458 33 I N 3.359 123.794 120.570 -0.225 0.000 2.301 33 I HA 0.129 4.270 4.170 -0.049 0.000 0.292 33 I C -0.021 175.902 176.117 -0.323 0.000 1.046 33 I CA -0.571 60.498 61.300 -0.385 0.000 1.282 33 I CB 0.952 38.535 38.000 -0.694 0.000 1.409 33 I HN 0.370 nan 8.210 nan 0.000 0.484 34 D N 5.037 125.296 120.400 -0.235 0.000 2.393 34 D HA 0.033 4.644 4.640 -0.049 0.000 0.232 34 D C 1.456 177.671 176.300 -0.141 0.000 1.192 34 D CA -0.291 53.632 54.000 -0.128 0.000 0.882 34 D CB 1.098 41.861 40.800 -0.061 0.000 1.038 34 D HN 0.652 nan 8.370 nan 0.000 0.499 35 T N 1.018 115.469 114.554 -0.172 0.000 2.929 35 T HA -0.181 4.140 4.350 -0.049 0.000 0.271 35 T C 1.331 175.897 174.700 -0.224 0.000 1.085 35 T CA 1.023 63.020 62.100 -0.172 0.000 1.125 35 T CB -0.274 68.523 68.868 -0.119 0.000 0.874 35 T HN 0.496 nan 8.240 nan 0.000 0.494 36 H N -0.079 119.010 119.070 0.033 0.000 2.551 36 H HA 0.217 4.743 4.556 -0.049 0.000 0.266 36 H C 1.556 176.894 175.328 0.017 0.000 0.964 36 H CA 0.967 57.033 56.048 0.030 0.000 1.180 36 H CB 0.255 30.028 29.762 0.017 0.000 1.408 36 H HN 0.399 nan 8.280 nan 0.000 0.563 37 T N 0.233 114.833 114.554 0.077 0.000 3.023 37 T HA 0.279 4.600 4.350 -0.049 0.000 0.253 37 T C 0.918 175.633 174.700 0.024 0.000 1.038 37 T CA -0.037 62.090 62.100 0.044 0.000 0.962 37 T CB 0.131 69.016 68.868 0.028 0.000 1.018 37 T HN 0.297 nan 8.240 nan 0.000 0.521 38 A N 2.014 124.844 122.820 0.018 0.000 2.440 38 A HA 0.492 4.782 4.320 -0.049 0.000 0.251 38 A C 0.364 177.979 177.584 0.051 0.000 1.089 38 A CA -0.139 51.925 52.037 0.044 0.000 0.779 38 A CB 0.276 19.338 19.000 0.104 0.000 1.022 38 A HN -0.003 nan 8.150 nan 0.000 0.492 39 K N 1.998 122.428 120.400 0.050 0.000 2.227 39 K HA 0.213 4.504 4.320 -0.049 0.000 0.280 39 K C -1.044 175.574 176.600 0.029 0.000 1.041 39 K CA -0.450 55.862 56.287 0.042 0.000 0.905 39 K CB 0.523 33.039 32.500 0.026 0.000 1.068 39 K HN 0.630 nan 8.250 nan 0.000 0.470 40 Y N 3.105 123.349 120.300 -0.094 0.000 2.442 40 Y HA 0.141 4.661 4.550 -0.049 0.000 0.330 40 Y C -0.338 175.510 175.900 -0.087 0.000 1.129 40 Y CA -0.288 57.724 58.100 -0.147 0.000 1.365 40 Y CB 0.608 38.978 38.460 -0.150 0.000 1.233 40 Y HN 0.499 nan 8.280 nan 0.000 0.529 41 D N 8.888 128.892 120.400 -0.660 0.000 2.462 41 D HA 0.274 4.885 4.640 -0.049 0.000 0.245 41 D C -2.189 173.663 176.300 -0.745 0.000 1.122 41 D CA -2.525 51.157 54.000 -0.531 0.000 0.864 41 D CB 1.884 42.545 40.800 -0.231 0.000 1.098 41 D HN 0.398 nan 8.370 nan 0.000 0.541 42 P HA -0.082 nan 4.420 nan 0.000 0.233 42 P C 0.973 178.144 177.300 -0.215 0.000 1.167 42 P CA 0.450 63.262 63.100 -0.480 0.000 0.770 42 P CB 0.291 31.859 31.700 -0.219 0.000 0.837 43 S N -1.059 114.530 115.700 -0.184 0.000 2.603 43 S HA 0.062 4.502 4.470 -0.049 0.000 0.220 43 S C 0.836 175.396 174.600 -0.067 0.000 0.967 43 S CA -0.341 57.804 58.200 -0.092 0.000 0.920 43 S CB -0.942 62.217 63.200 -0.069 0.000 0.773 43 S HN 0.029 nan 8.310 nan 0.000 0.529 44 L N 2.328 123.493 121.223 -0.097 0.000 2.331 44 L HA 0.361 4.672 4.340 -0.049 0.000 0.278 44 L C 0.175 177.052 176.870 0.012 0.000 1.106 44 L CA -0.467 54.365 54.840 -0.014 0.000 0.824 44 L CB 0.912 42.958 42.059 -0.022 0.000 1.142 44 L HN 0.157 nan 8.230 nan 0.000 0.443 45 K N 3.895 124.328 120.400 0.054 0.000 2.090 45 K HA 0.405 4.696 4.320 -0.049 0.000 0.250 45 K C -2.355 174.310 176.600 0.109 0.000 1.004 45 K CA -1.552 54.764 56.287 0.049 0.000 0.919 45 K CB 0.237 32.751 32.500 0.024 0.000 1.045 45 K HN 0.280 nan 8.250 nan 0.000 0.471 46 P HA 0.038 nan 4.420 nan 0.000 0.271 46 P C -0.508 176.830 177.300 0.064 0.000 1.218 46 P CA -0.229 62.936 63.100 0.108 0.000 0.780 46 P CB 0.478 32.204 31.700 0.043 0.000 0.901 47 L N 1.373 122.635 121.223 0.065 0.000 2.467 47 L HA 0.188 4.498 4.340 -0.049 0.000 0.270 47 L C 0.746 177.554 176.870 -0.104 0.000 1.205 47 L CA 0.507 55.291 54.840 -0.094 0.000 0.828 47 L CB 0.556 42.520 42.059 -0.158 0.000 1.101 47 L HN 0.392 nan 8.230 nan 0.000 0.479 48 S N 2.232 117.843 115.700 -0.148 0.000 2.774 48 S HA 0.433 4.874 4.470 -0.049 0.000 0.297 48 S C -0.818 173.657 174.600 -0.209 0.000 1.143 48 S CA -0.610 57.505 58.200 -0.143 0.000 1.090 48 S CB 0.945 64.085 63.200 -0.101 0.000 1.019 48 S HN 0.262 nan 8.310 nan 0.000 0.482 49 V N 5.032 124.786 119.914 -0.266 0.000 2.350 49 V HA 0.477 4.568 4.120 -0.049 0.000 0.276 49 V C -0.178 175.697 176.094 -0.366 0.000 1.028 49 V CA -0.464 61.564 62.300 -0.454 0.000 0.860 49 V CB 1.426 32.901 31.823 -0.580 0.000 0.990 49 V HN 0.886 nan 8.190 nan 0.000 0.453 50 S N 5.502 121.055 115.700 -0.245 0.000 2.532 50 S HA 0.462 4.903 4.470 -0.049 0.000 0.256 50 S C -0.370 174.321 174.600 0.153 0.000 1.298 50 S CA -0.433 57.731 58.200 -0.059 0.000 1.166 50 S CB 0.301 63.494 63.200 -0.011 0.000 1.022 50 S HN 0.642 nan 8.310 nan 0.000 0.480 51 Y N 1.900 122.185 120.300 -0.025 0.000 2.584 51 Y HA 0.131 4.653 4.550 -0.046 0.000 0.254 51 Y C 1.756 177.656 175.900 -0.001 0.000 1.177 51 Y CA -1.477 56.611 58.100 -0.021 0.000 1.216 51 Y CB -0.178 38.265 38.460 -0.029 0.000 1.172 51 Y HN 0.623 nan 8.280 nan 0.000 0.529 52 D N -0.700 119.786 120.400 0.144 0.000 2.264 52 D HA -0.160 4.451 4.640 -0.049 0.000 0.208 52 D C 0.801 177.145 176.300 0.074 0.000 0.966 52 D CA 1.031 55.080 54.000 0.082 0.000 0.864 52 D CB 0.104 40.931 40.800 0.045 0.000 0.933 52 D HN 0.312 nan 8.370 nan 0.000 0.499 53 Q N 0.267 120.116 119.800 0.082 0.000 2.220 53 Q HA 0.317 4.627 4.340 -0.049 0.000 0.205 53 Q C 0.407 176.462 176.000 0.091 0.000 0.865 53 Q CA -0.205 55.641 55.803 0.071 0.000 0.960 53 Q CB 1.018 29.790 28.738 0.057 0.000 1.097 53 Q HN 0.290 nan 8.270 nan 0.000 0.493 54 A N 1.502 124.388 122.820 0.111 0.000 2.584 54 A HA 0.121 4.412 4.320 -0.049 0.000 0.239 54 A C 0.098 177.819 177.584 0.229 0.000 1.043 54 A CA 0.671 52.809 52.037 0.167 0.000 0.756 54 A CB 0.136 19.224 19.000 0.147 0.000 0.963 54 A HN 0.088 nan 8.150 nan 0.000 0.511 55 T N 2.884 117.620 114.554 0.305 0.000 2.912 55 T HA 0.456 4.777 4.350 -0.049 0.000 0.326 55 T C 0.231 175.004 174.700 0.122 0.000 1.080 55 T CA -0.064 62.145 62.100 0.182 0.000 1.000 55 T CB 0.503 69.438 68.868 0.111 0.000 1.008 55 T HN 0.900 nan 8.240 nan 0.000 0.473 56 S N 3.070 118.712 115.700 -0.097 0.000 2.601 56 S HA 0.590 5.030 4.470 -0.049 0.000 0.271 56 S C 0.832 175.285 174.600 -0.245 0.000 1.305 56 S CA -0.915 56.950 58.200 -0.559 0.000 1.022 56 S CB 1.139 64.002 63.200 -0.563 0.000 0.940 56 S HN 0.568 nan 8.310 nan 0.000 0.525 57 L N -0.057 121.030 121.223 -0.227 0.000 2.600 57 L HA 0.487 4.797 4.340 -0.049 0.000 0.213 57 L C 1.145 177.989 176.870 -0.044 0.000 1.045 57 L CA 0.070 54.851 54.840 -0.099 0.000 0.863 57 L CB 0.215 42.234 42.059 -0.067 0.000 1.189 57 L HN 0.665 nan 8.230 nan 0.000 0.484 58 R N -0.263 120.207 120.500 -0.050 0.000 2.692 58 R HA 0.559 4.870 4.340 -0.049 0.000 0.269 58 R C -2.009 174.244 176.300 -0.078 0.000 1.030 58 R CA -0.576 55.514 56.100 -0.016 0.000 0.882 58 R CB 2.944 33.216 30.300 -0.046 0.000 1.250 58 R HN -0.028 nan 8.270 nan 0.000 0.465 59 I N 3.338 123.841 120.570 -0.112 0.000 2.545 59 I HA 0.516 4.657 4.170 -0.049 0.000 0.292 59 I C -1.843 174.190 176.117 -0.141 0.000 1.040 59 I CA -1.018 60.136 61.300 -0.243 0.000 1.068 59 I CB 1.754 39.416 38.000 -0.563 0.000 1.251 59 I HN 0.573 nan 8.210 nan 0.000 0.424 60 L N 7.667 128.839 121.223 -0.085 0.000 2.422 60 L HA 0.566 4.877 4.340 -0.049 0.000 0.264 60 L C -1.530 175.350 176.870 0.017 0.000 0.984 60 L CA -0.308 54.507 54.840 -0.041 0.000 0.819 60 L CB 1.883 43.920 42.059 -0.036 0.000 1.330 60 L HN 0.628 nan 8.230 nan 0.000 0.410 61 N N 2.536 121.239 118.700 0.006 0.000 2.439 61 N HA 0.208 4.919 4.740 -0.049 0.000 0.249 61 N C -0.227 175.284 175.510 0.001 0.000 1.003 61 N CA -0.205 52.868 53.050 0.037 0.000 0.942 61 N CB 0.755 39.250 38.487 0.014 0.000 1.115 61 N HN 0.809 nan 8.380 nan 0.000 0.505 62 N N 3.032 121.736 118.700 0.007 0.000 2.230 62 N HA 0.158 4.868 4.740 -0.049 0.000 0.202 62 N C 1.008 176.386 175.510 -0.220 0.000 1.119 62 N CA 0.380 53.406 53.050 -0.040 0.000 0.851 62 N CB 0.108 38.621 38.487 0.044 0.000 0.990 62 N HN 0.636 nan 8.380 nan 0.000 0.497 63 G N -0.178 108.507 108.800 -0.192 0.000 2.195 63 G HA2 -0.311 3.620 3.960 -0.049 0.000 0.246 63 G HA3 -0.311 3.620 3.960 -0.049 0.000 0.246 63 G C 0.397 175.064 174.900 -0.387 0.000 0.984 63 G CA 0.599 45.507 45.100 -0.320 0.000 0.633 63 G HN 0.643 nan 8.290 nan 0.000 0.525 64 H N -0.563 118.598 119.070 0.152 0.000 3.643 64 H HA 0.725 5.291 4.556 0.017 0.000 0.256 64 H C 1.026 176.485 175.328 0.218 0.000 1.107 64 H CA 0.883 57.100 56.048 0.281 0.000 1.175 64 H CB 0.587 30.486 29.762 0.229 0.000 1.519 64 H HN 1.161 nan 8.280 nan 0.000 0.565 65 A N 0.584 123.527 122.820 0.205 0.000 2.573 65 A HA 0.533 4.824 4.320 -0.049 0.000 0.310 65 A C -1.857 175.841 177.584 0.189 0.000 1.142 65 A CA -0.765 51.349 52.037 0.129 0.000 0.620 65 A CB 0.397 19.387 19.000 -0.017 0.000 1.382 65 A HN 0.213 nan 8.150 nan 0.000 0.545 66 F N 0.273 120.316 119.950 0.155 0.000 2.507 66 F HA 0.753 5.238 4.527 -0.070 0.000 0.325 66 F C -0.651 175.156 175.800 0.011 0.000 1.116 66 F CA -0.909 57.099 58.000 0.014 0.000 0.930 66 F CB 1.169 40.113 39.000 -0.093 0.000 1.146 66 F HN 0.484 nan 8.300 nan 0.000 0.447 67 N N 2.463 121.201 118.700 0.062 0.000 2.399 67 N HA 0.580 5.290 4.740 -0.049 0.000 0.295 67 N C -1.530 173.876 175.510 -0.173 0.000 1.048 67 N CA -0.966 52.053 53.050 -0.052 0.000 0.886 67 N CB 2.604 41.069 38.487 -0.035 0.000 1.185 67 N HN 0.432 nan 8.380 nan 0.000 0.487 68 V N 2.227 121.884 119.914 -0.429 0.000 2.407 68 V HA 0.228 4.319 4.120 -0.049 0.000 0.278 68 V C -0.087 175.793 176.094 -0.357 0.000 1.037 68 V CA -0.380 61.589 62.300 -0.551 0.000 0.900 68 V CB 1.232 32.434 31.823 -1.035 0.000 0.983 68 V HN 0.670 nan 8.190 nan 0.000 0.459 69 E N 3.615 123.651 120.200 -0.274 0.000 2.202 69 E HA 0.632 4.952 4.350 -0.049 0.000 0.272 69 E C -1.462 174.978 176.600 -0.266 0.000 0.951 69 E CA -0.425 55.898 56.400 -0.128 0.000 0.813 69 E CB 2.086 31.736 29.700 -0.082 0.000 1.151 69 E HN 0.493 nan 8.360 nan 0.000 0.398 70 F N 0.651 120.589 119.950 -0.022 0.000 2.538 70 F HA 0.195 4.693 4.527 -0.048 0.000 0.325 70 F C 0.275 176.093 175.800 0.030 0.000 1.066 70 F CA -1.046 56.961 58.000 0.012 0.000 0.946 70 F CB 1.270 40.268 39.000 -0.003 0.000 1.199 70 F HN 0.307 nan 8.300 nan 0.000 0.473 71 D N 1.661 122.188 120.400 0.212 0.000 2.339 71 D HA 0.067 4.678 4.640 -0.049 0.000 0.256 71 D C -0.038 176.374 176.300 0.187 0.000 1.214 71 D CA -0.095 53.998 54.000 0.154 0.000 0.877 71 D CB 0.511 41.378 40.800 0.111 0.000 1.111 71 D HN 0.537 nan 8.370 nan 0.000 0.478 72 D N 1.073 121.599 120.400 0.211 0.000 2.559 72 D HA -0.048 4.562 4.640 -0.049 0.000 0.234 72 D C 0.877 177.342 176.300 0.274 0.000 1.226 72 D CA -0.195 53.958 54.000 0.255 0.000 0.830 72 D CB -0.358 40.712 40.800 0.449 0.000 1.028 72 D HN 0.203 nan 8.370 nan 0.000 0.492 73 S N -1.032 114.780 115.700 0.187 0.000 2.561 73 S HA 0.017 4.458 4.470 -0.049 0.000 0.225 73 S C 0.688 175.362 174.600 0.123 0.000 0.977 73 S CA 0.143 58.440 58.200 0.161 0.000 0.926 73 S CB -0.056 63.212 63.200 0.113 0.000 0.769 73 S HN 0.323 nan 8.310 nan 0.000 0.533 74 Q N -0.385 119.471 119.800 0.094 0.000 2.590 74 Q HA 0.307 4.617 4.340 -0.049 0.000 0.295 74 Q C -1.915 174.094 176.000 0.014 0.000 0.973 74 Q CA -0.928 54.905 55.803 0.050 0.000 0.768 74 Q CB 0.930 29.694 28.738 0.044 0.000 1.479 74 Q HN 0.018 nan 8.270 nan 0.000 0.419 75 D N 1.446 121.840 120.400 -0.010 0.000 2.662 75 D HA 0.064 4.675 4.640 -0.049 0.000 0.228 75 D C 0.220 176.522 176.300 0.003 0.000 1.093 75 D CA 0.587 54.569 54.000 -0.030 0.000 1.075 75 D CB 0.293 41.068 40.800 -0.041 0.000 1.122 75 D HN 0.273 nan 8.370 nan 0.000 0.475 76 K N 0.257 120.669 120.400 0.021 0.000 2.063 76 K HA 0.197 4.488 4.320 -0.049 0.000 0.204 76 K C 0.693 177.327 176.600 0.057 0.000 1.039 76 K CA 0.457 56.771 56.287 0.045 0.000 0.957 76 K CB 0.449 32.989 32.500 0.066 0.000 0.764 76 K HN 0.138 nan 8.250 nan 0.000 0.447 77 A N 1.801 124.647 122.820 0.042 0.000 2.293 77 A HA 0.471 4.762 4.320 -0.049 0.000 0.312 77 A C -0.542 177.126 177.584 0.141 0.000 1.309 77 A CA -0.653 51.433 52.037 0.081 0.000 0.839 77 A CB 0.474 19.365 19.000 -0.183 0.000 1.155 77 A HN 0.085 nan 8.150 nan 0.000 0.501 78 V N 0.870 120.904 119.914 0.201 0.000 3.074 78 V HA 0.930 5.021 4.120 -0.049 0.000 0.314 78 V C -0.988 175.154 176.094 0.081 0.000 1.117 78 V CA -1.025 61.357 62.300 0.137 0.000 1.014 78 V CB 1.738 33.573 31.823 0.020 0.000 1.057 78 V HN 0.962 nan 8.190 nan 0.000 0.438 79 L N 2.718 123.932 121.223 -0.015 0.000 2.381 79 L HA 0.924 5.235 4.340 -0.049 0.000 0.268 79 L C -0.462 176.324 176.870 -0.140 0.000 0.997 79 L CA -0.003 54.709 54.840 -0.214 0.000 0.818 79 L CB 1.686 43.400 42.059 -0.575 0.000 1.310 79 L HN 1.161 nan 8.230 nan 0.000 0.416 80 K N 2.861 123.165 120.400 -0.160 0.000 2.556 80 K HA 0.898 5.189 4.320 -0.049 0.000 0.289 80 K C -0.168 176.360 176.600 -0.120 0.000 1.040 80 K CA -0.531 55.700 56.287 -0.092 0.000 0.894 80 K CB 0.759 33.235 32.500 -0.040 0.000 1.547 80 K HN 1.185 nan 8.250 nan 0.000 0.417 81 G N -0.522 108.231 108.800 -0.079 0.000 2.642 81 G HA2 0.187 4.117 3.960 -0.049 0.000 0.231 81 G HA3 0.187 4.117 3.960 -0.049 0.000 0.231 81 G C 0.601 175.443 174.900 -0.097 0.000 1.338 81 G CA 0.519 45.578 45.100 -0.070 0.000 0.883 81 G HN 1.967 nan 8.290 nan 0.000 0.570 82 G N -1.116 107.656 108.800 -0.046 0.000 2.550 82 G HA2 0.018 3.949 3.960 -0.049 0.000 0.277 82 G HA3 0.018 3.949 3.960 -0.049 0.000 0.277 82 G C -0.608 174.295 174.900 0.005 0.000 1.190 82 G CA 1.402 46.484 45.100 -0.029 0.000 0.971 82 G HN 1.602 nan 8.290 nan 0.000 0.559 83 P HA 0.299 nan 4.420 nan 0.000 0.257 83 P C 0.624 177.893 177.300 -0.052 0.000 1.281 83 P CA 0.154 63.247 63.100 -0.011 0.000 0.826 83 P CB -0.004 31.700 31.700 0.006 0.000 1.237 84 L N 0.532 121.697 121.223 -0.096 0.000 2.399 84 L HA 0.371 4.681 4.340 -0.049 0.000 0.266 84 L C 0.288 177.179 176.870 0.036 0.000 1.114 84 L CA -0.410 54.392 54.840 -0.062 0.000 0.804 84 L CB 0.583 42.529 42.059 -0.188 0.000 1.146 84 L HN -0.183 nan 8.230 nan 0.000 0.451 85 D N 2.014 122.485 120.400 0.118 0.000 2.391 85 D HA 0.557 5.168 4.640 -0.049 0.000 0.245 85 D C 0.273 176.632 176.300 0.099 0.000 1.069 85 D CA 0.106 54.153 54.000 0.077 0.000 0.831 85 D CB 2.082 42.909 40.800 0.045 0.000 1.204 85 D HN 0.771 nan 8.370 nan 0.000 0.503 86 G N 1.743 110.562 108.800 0.032 0.000 2.710 86 G HA2 -0.134 3.797 3.960 -0.049 0.000 0.668 86 G HA3 -0.134 3.797 3.960 -0.049 0.000 0.668 86 G C -0.621 174.289 174.900 0.016 0.000 1.320 86 G CA -0.916 44.162 45.100 -0.038 0.000 0.860 86 G HN 0.457 nan 8.290 nan 0.000 0.538 87 T N 0.824 115.315 114.554 -0.105 0.000 2.794 87 T HA 0.624 4.945 4.350 -0.049 0.000 0.280 87 T C -1.007 173.569 174.700 -0.207 0.000 0.987 87 T CA 0.021 62.075 62.100 -0.077 0.000 0.993 87 T CB 1.153 69.953 68.868 -0.113 0.000 0.939 87 T HN 0.497 nan 8.240 nan 0.000 0.449 88 Y N 1.896 122.097 120.300 -0.165 0.000 2.328 88 Y HA 0.450 4.970 4.550 -0.050 0.000 0.336 88 Y C 0.790 176.595 175.900 -0.158 0.000 0.960 88 Y CA -1.101 56.897 58.100 -0.170 0.000 1.134 88 Y CB 1.197 39.593 38.460 -0.107 0.000 1.166 88 Y HN 0.346 nan 8.280 nan 0.000 0.464 89 R N 2.806 123.147 120.500 -0.266 0.000 2.297 89 R HA 0.374 4.685 4.340 -0.049 0.000 0.308 89 R C -0.855 175.360 176.300 -0.141 0.000 1.029 89 R CA -1.116 54.815 56.100 -0.281 0.000 0.929 89 R CB 1.265 31.218 30.300 -0.579 0.000 1.046 89 R HN 0.553 nan 8.270 nan 0.000 0.461 90 L N 3.983 125.161 121.223 -0.075 0.000 2.455 90 L HA 0.083 4.394 4.340 -0.049 0.000 0.272 90 L C 0.595 177.386 176.870 -0.132 0.000 1.174 90 L CA 0.787 55.421 54.840 -0.343 0.000 0.869 90 L CB 0.506 42.207 42.059 -0.596 0.000 1.130 90 L HN 0.811 nan 8.230 nan 0.000 0.474 91 I N 2.356 122.909 120.570 -0.028 0.000 3.565 91 I HA 0.196 4.336 4.170 -0.049 0.000 0.287 91 I C -0.275 175.914 176.117 0.120 0.000 1.193 91 I CA 0.056 61.438 61.300 0.137 0.000 1.402 91 I CB 0.300 38.426 38.000 0.210 0.000 1.284 91 I HN 0.895 nan 8.210 nan 0.000 0.454 92 Q N 0.422 120.255 119.800 0.055 0.000 2.633 92 Q HA 0.410 4.721 4.340 -0.049 0.000 0.289 92 Q C -1.253 174.820 176.000 0.122 0.000 0.940 92 Q CA -0.802 55.070 55.803 0.115 0.000 0.785 92 Q CB 1.439 30.192 28.738 0.025 0.000 1.467 92 Q HN 0.184 nan 8.270 nan 0.000 0.401 93 F N -1.227 118.782 119.950 0.099 0.000 2.588 93 F HA 0.926 5.428 4.527 -0.042 0.000 0.314 93 F C -0.744 174.982 175.800 -0.124 0.000 1.069 93 F CA -0.649 57.294 58.000 -0.095 0.000 0.931 93 F CB 1.943 40.852 39.000 -0.151 0.000 1.260 93 F HN 0.862 nan 8.300 nan 0.000 0.465 94 H N -0.610 118.484 119.070 0.039 0.000 2.960 94 H HA 0.593 5.123 4.556 -0.043 0.000 0.323 94 H C -2.280 172.837 175.328 -0.352 0.000 1.326 94 H CA -1.158 54.767 56.048 -0.205 0.000 1.124 94 H CB 1.677 31.338 29.762 -0.168 0.000 1.853 94 H HN 0.664 nan 8.280 nan 0.000 0.536 95 F N 0.002 119.842 119.950 -0.184 0.000 2.598 95 F HA 0.457 4.950 4.527 -0.056 0.000 0.327 95 F C 0.273 176.039 175.800 -0.058 0.000 1.057 95 F CA -0.630 57.359 58.000 -0.018 0.000 0.957 95 F CB 1.797 40.866 39.000 0.116 0.000 1.278 95 F HN 0.395 nan 8.300 nan 0.000 0.484 96 H N 0.439 119.822 119.070 0.521 0.000 2.529 96 H HA 0.333 4.862 4.556 -0.045 0.000 0.348 96 H C -1.395 174.254 175.328 0.535 0.000 1.079 96 H CA -0.835 55.418 56.048 0.342 0.000 1.198 96 H CB 1.900 31.814 29.762 0.254 0.000 1.521 96 H HN 0.813 nan 8.280 nan 0.000 0.514 97 W N 1.864 123.400 121.300 0.392 0.000 3.018 97 W HA 0.687 5.306 4.660 -0.068 0.000 0.352 97 W C -0.876 175.870 176.519 0.379 0.000 1.230 97 W CA -1.299 56.253 57.345 0.345 0.000 1.162 97 W CB 0.535 30.220 29.460 0.374 0.000 1.483 97 W HN 0.675 nan 8.180 nan 0.000 0.584 98 G N -0.279 108.821 108.800 0.500 0.000 2.820 98 G HA2 0.438 4.369 3.960 -0.049 0.000 0.291 98 G HA3 0.438 4.369 3.960 -0.049 0.000 0.291 98 G C 0.117 175.252 174.900 0.393 0.000 1.323 98 G CA -0.446 44.901 45.100 0.410 0.000 1.055 98 G HN 0.929 nan 8.290 nan 0.000 0.520 99 S N -1.494 114.389 115.700 0.306 0.000 2.501 99 S HA 0.302 4.742 4.470 -0.049 0.000 0.220 99 S C 0.620 175.329 174.600 0.181 0.000 0.997 99 S CA 0.073 58.415 58.200 0.237 0.000 0.919 99 S CB -0.288 63.028 63.200 0.193 0.000 0.778 99 S HN 0.313 nan 8.310 nan 0.000 0.523 100 L N 0.697 122.020 121.223 0.166 0.000 2.376 100 L HA 0.507 4.817 4.340 -0.049 0.000 0.258 100 L C -0.127 176.798 176.870 0.091 0.000 1.013 100 L CA -0.923 53.983 54.840 0.109 0.000 0.822 100 L CB 1.463 43.575 42.059 0.088 0.000 1.388 100 L HN -0.207 nan 8.230 nan 0.000 0.413 101 D N 1.172 121.605 120.400 0.055 0.000 2.309 101 D HA -0.078 4.532 4.640 -0.049 0.000 0.212 101 D C 1.703 178.010 176.300 0.013 0.000 0.968 101 D CA 1.224 55.246 54.000 0.037 0.000 0.882 101 D CB 0.090 40.900 40.800 0.018 0.000 0.918 101 D HN 0.818 nan 8.370 nan 0.000 0.503 102 G N -0.082 108.719 108.800 0.002 0.000 2.920 102 G HA2 -0.012 3.919 3.960 -0.049 0.000 0.208 102 G HA3 -0.012 3.919 3.960 -0.049 0.000 0.208 102 G C 0.497 175.348 174.900 -0.081 0.000 1.159 102 G CA -0.010 45.066 45.100 -0.041 0.000 0.784 102 G HN 0.367 nan 8.290 nan 0.000 0.535 103 Q N -3.380 116.380 119.800 -0.068 0.000 2.590 103 Q HA 0.598 4.909 4.340 -0.049 0.000 0.295 103 Q C 0.128 176.007 176.000 -0.202 0.000 0.973 103 Q CA -0.461 55.211 55.803 -0.219 0.000 0.768 103 Q CB 1.447 30.090 28.738 -0.160 0.000 1.479 103 Q HN 0.402 nan 8.270 nan 0.000 0.419 104 G N 0.455 108.906 108.800 -0.582 0.000 3.211 104 G HA2 -0.168 3.763 3.960 -0.049 0.000 0.202 104 G HA3 -0.168 3.763 3.960 -0.049 0.000 0.202 104 G C 0.064 174.834 174.900 -0.215 0.000 1.035 104 G CA 0.085 44.997 45.100 -0.313 0.000 0.846 104 G HN 1.114 nan 8.290 nan 0.000 0.464 105 S N 0.395 116.016 115.700 -0.132 0.000 2.600 105 S HA 0.621 5.062 4.470 -0.049 0.000 0.265 105 S C 0.800 175.406 174.600 0.011 0.000 1.325 105 S CA 0.542 58.826 58.200 0.141 0.000 1.002 105 S CB 2.139 65.589 63.200 0.417 0.000 0.921 105 S HN 0.354 nan 8.310 nan 0.000 0.554 106 E N 0.304 120.607 120.200 0.172 0.000 2.094 106 E HA 0.056 4.377 4.350 -0.049 0.000 0.193 106 E C -0.131 176.447 176.600 -0.037 0.000 0.950 106 E CA 0.360 56.803 56.400 0.072 0.000 0.842 106 E CB -0.147 29.556 29.700 0.006 0.000 0.816 106 E HN 0.747 nan 8.360 nan 0.000 0.465 107 H N 0.543 119.724 119.070 0.185 0.000 2.607 107 H HA 0.145 4.671 4.556 -0.049 0.000 0.367 107 H C 0.119 175.606 175.328 0.264 0.000 1.181 107 H CA 0.480 56.639 56.048 0.185 0.000 1.402 107 H CB 0.944 30.852 29.762 0.243 0.000 1.474 107 H HN 0.036 nan 8.280 nan 0.000 0.596 108 T N -1.333 113.343 114.554 0.204 0.000 2.906 108 T HA 0.620 4.941 4.350 -0.049 0.000 0.295 108 T C -0.962 173.714 174.700 -0.039 0.000 1.075 108 T CA -1.013 61.100 62.100 0.022 0.000 1.005 108 T CB 1.170 69.999 68.868 -0.065 0.000 1.136 108 T HN 0.280 nan 8.240 nan 0.000 0.498 109 V N 2.406 122.242 119.914 -0.131 0.000 2.407 109 V HA 0.369 4.460 4.120 -0.049 0.000 0.291 109 V C -0.494 175.522 176.094 -0.130 0.000 1.018 109 V CA -0.651 61.554 62.300 -0.158 0.000 0.842 109 V CB 0.831 32.601 31.823 -0.088 0.000 0.996 109 V HN 1.119 nan 8.190 nan 0.000 0.426 110 D N 4.625 124.951 120.400 -0.124 0.000 2.708 110 D HA -0.184 4.426 4.640 -0.049 0.000 0.236 110 D C 1.027 177.281 176.300 -0.076 0.000 1.146 110 D CA 0.995 54.955 54.000 -0.067 0.000 0.662 110 D CB -0.494 40.295 40.800 -0.020 0.000 1.059 110 D HN 0.863 nan 8.370 nan 0.000 0.428 111 K N -2.841 117.503 120.400 -0.093 0.000 3.547 111 K HA -0.262 4.029 4.320 -0.049 0.000 0.309 111 K C 0.546 177.066 176.600 -0.133 0.000 1.324 111 K CA 1.185 57.415 56.287 -0.095 0.000 0.988 111 K CB -1.324 31.134 32.500 -0.069 0.000 1.261 111 K HN 0.537 nan 8.250 nan 0.000 0.444 112 K N 2.321 122.613 120.400 -0.181 0.000 2.276 112 K HA 0.156 4.446 4.320 -0.049 0.000 0.283 112 K C -0.346 176.042 176.600 -0.353 0.000 1.044 112 K CA 0.014 56.130 56.287 -0.285 0.000 0.944 112 K CB 0.565 32.845 32.500 -0.367 0.000 1.012 112 K HN -0.006 nan 8.250 nan 0.000 0.472 113 K N 3.141 123.332 120.400 -0.348 0.000 2.138 113 K HA 0.224 4.515 4.320 -0.049 0.000 0.263 113 K C -0.904 175.466 176.600 -0.383 0.000 0.965 113 K CA -0.610 55.495 56.287 -0.302 0.000 0.868 113 K CB 0.986 33.316 32.500 -0.283 0.000 1.083 113 K HN 0.379 nan 8.250 nan 0.000 0.443 114 Y N -0.349 119.855 120.300 -0.159 0.000 2.545 114 Y HA 0.269 4.789 4.550 -0.050 0.000 0.324 114 Y C 1.239 177.134 175.900 -0.009 0.000 1.220 114 Y CA -0.408 57.652 58.100 -0.067 0.000 1.290 114 Y CB 1.292 39.761 38.460 0.013 0.000 1.355 114 Y HN 0.723 nan 8.280 nan 0.000 0.516 115 A N 0.543 123.496 122.820 0.222 0.000 2.119 115 A HA 0.482 4.773 4.320 -0.049 0.000 0.216 115 A C 0.599 178.321 177.584 0.230 0.000 1.152 115 A CA 1.296 53.424 52.037 0.151 0.000 0.708 115 A CB -0.491 18.575 19.000 0.110 0.000 0.805 115 A HN 0.715 nan 8.150 nan 0.000 0.460 116 A N -1.345 121.661 122.820 0.309 0.000 2.586 116 A HA 0.647 4.938 4.320 -0.049 0.000 0.291 116 A C -1.075 176.770 177.584 0.436 0.000 1.062 116 A CA -0.311 51.974 52.037 0.413 0.000 0.666 116 A CB 0.710 19.972 19.000 0.436 0.000 1.281 116 A HN 0.203 nan 8.150 nan 0.000 0.421 117 E N 0.436 120.906 120.200 0.450 0.000 2.278 117 E HA 0.494 4.815 4.350 -0.049 0.000 0.272 117 E C -1.907 174.791 176.600 0.164 0.000 0.890 117 E CA -0.670 55.904 56.400 0.289 0.000 0.770 117 E CB 1.611 31.459 29.700 0.246 0.000 1.212 117 E HN 0.754 nan 8.360 nan 0.000 0.415 118 L N 4.879 126.146 121.223 0.073 0.000 2.305 118 L HA 0.376 4.687 4.340 -0.049 0.000 0.281 118 L C -1.370 175.433 176.870 -0.113 0.000 1.085 118 L CA 0.085 54.774 54.840 -0.251 0.000 0.813 118 L CB 0.688 42.582 42.059 -0.275 0.000 1.157 118 L HN 0.617 nan 8.230 nan 0.000 0.436 119 H N 5.466 124.376 119.070 -0.267 0.000 2.646 119 H HA 0.457 4.983 4.556 -0.050 0.000 0.328 119 H C -1.009 174.195 175.328 -0.206 0.000 0.998 119 H CA -0.900 55.062 56.048 -0.142 0.000 1.225 119 H CB 1.375 31.127 29.762 -0.016 0.000 1.457 119 H HN 0.496 nan 8.280 nan 0.000 0.505 120 L N 4.555 125.806 121.223 0.046 0.000 2.259 120 L HA 0.254 4.565 4.340 -0.049 0.000 0.288 120 L C -0.414 176.426 176.870 -0.050 0.000 1.051 120 L CA -0.682 54.165 54.840 0.012 0.000 0.824 120 L CB 0.992 43.104 42.059 0.090 0.000 1.206 120 L HN 0.365 nan 8.230 nan 0.000 0.429 121 V N 2.827 122.677 119.914 -0.107 0.000 2.432 121 V HA 0.322 4.413 4.120 -0.049 0.000 0.275 121 V C -0.392 175.611 176.094 -0.152 0.000 1.043 121 V CA -0.586 61.704 62.300 -0.017 0.000 0.925 121 V CB 0.748 32.654 31.823 0.139 0.000 0.985 121 V HN 0.617 nan 8.190 nan 0.000 0.466 122 H N 3.504 122.666 119.070 0.152 0.000 2.690 122 H HA 0.641 5.169 4.556 -0.046 0.000 0.368 122 H C -0.698 174.870 175.328 0.399 0.000 1.150 122 H CA -0.681 55.482 56.048 0.192 0.000 1.174 122 H CB 1.557 31.378 29.762 0.099 0.000 1.684 122 H HN 0.783 nan 8.280 nan 0.000 0.538 123 W N 1.105 122.646 121.300 0.402 0.000 2.761 123 W HA 0.412 5.043 4.660 -0.049 0.000 0.340 123 W C -0.591 175.984 176.519 0.093 0.000 1.072 123 W CA -0.963 56.575 57.345 0.321 0.000 1.215 123 W CB 0.882 30.544 29.460 0.337 0.000 1.420 123 W HN 0.464 nan 8.180 nan 0.000 0.519 124 N N 3.234 121.956 118.700 0.037 0.000 2.429 124 N HA -0.023 4.688 4.740 -0.049 0.000 0.271 124 N C 0.688 176.092 175.510 -0.178 0.000 1.272 124 N CA 0.605 53.297 53.050 -0.595 0.000 0.921 124 N CB 0.698 38.846 38.487 -0.565 0.000 1.128 124 N HN 0.535 nan 8.380 nan 0.000 0.481 128 Y N 1.850 122.204 120.300 0.089 0.000 2.511 128 Y HA 0.320 4.840 4.550 -0.049 0.000 0.279 128 Y C 1.940 177.906 175.900 0.110 0.000 1.157 128 Y CA 0.866 59.017 58.100 0.085 0.000 1.300 128 Y CB 0.671 39.157 38.460 0.043 0.000 1.052 128 Y HN 0.486 nan 8.280 nan 0.000 0.529 129 G N 0.528 109.527 108.800 0.333 0.000 2.550 129 G HA2 -0.362 3.569 3.960 -0.049 0.000 0.233 129 G HA3 -0.362 3.569 3.960 -0.049 0.000 0.233 129 G C -0.052 174.926 174.900 0.131 0.000 1.170 129 G CA 0.768 46.026 45.100 0.263 0.000 0.693 129 G HN 0.532 nan 8.290 nan 0.000 0.512 130 D N -2.089 118.189 120.400 -0.203 0.000 2.615 130 D HA 0.565 5.176 4.640 -0.049 0.000 0.267 130 D C 0.544 176.308 176.300 -0.894 0.000 1.236 130 D CA -0.291 53.237 54.000 -0.787 0.000 0.839 130 D CB -0.029 40.559 40.800 -0.354 0.000 1.380 130 D HN 0.255 nan 8.370 nan 0.000 0.433 131 F N 0.917 120.108 119.950 -1.265 0.000 2.134 131 F HA 0.082 4.581 4.527 -0.046 0.000 0.299 131 F C 2.168 177.749 175.800 -0.366 0.000 1.097 131 F CA 2.402 59.899 58.000 -0.838 0.000 1.264 131 F CB -0.421 38.150 39.000 -0.714 0.000 1.001 131 F HN 0.521 nan 8.300 nan 0.000 0.479 132 G N 0.431 109.089 108.800 -0.236 0.000 2.442 132 G HA2 -0.240 3.691 3.960 -0.049 0.000 0.219 132 G HA3 -0.240 3.691 3.960 -0.049 0.000 0.219 132 G C 1.728 176.480 174.900 -0.246 0.000 1.141 132 G CA 0.835 45.821 45.100 -0.191 0.000 0.763 132 G HN 0.222 nan 8.290 nan 0.000 0.554 133 K N 0.746 121.010 120.400 -0.228 0.000 2.137 133 K HA 0.231 4.522 4.320 -0.049 0.000 0.202 133 K C 2.857 179.280 176.600 -0.294 0.000 1.052 133 K CA 0.936 57.108 56.287 -0.192 0.000 0.961 133 K CB -0.762 31.690 32.500 -0.080 0.000 0.741 133 K HN 0.233 nan 8.250 nan 0.000 0.452 134 A N 1.888 124.551 122.820 -0.262 0.000 1.940 134 A HA -0.140 4.151 4.320 -0.049 0.000 0.219 134 A C 2.311 179.666 177.584 -0.380 0.000 1.176 134 A CA 2.003 53.884 52.037 -0.259 0.000 0.631 134 A CB -0.902 18.136 19.000 0.063 0.000 0.814 134 A HN 0.157 nan 8.150 nan 0.000 0.446 135 V N -3.091 116.533 119.914 -0.483 0.000 2.913 135 V HA -0.149 3.941 4.120 -0.049 0.000 0.260 135 V C 1.648 177.577 176.094 -0.275 0.000 1.098 135 V CA 1.756 63.814 62.300 -0.403 0.000 1.121 135 V CB -0.799 30.742 31.823 -0.469 0.000 0.714 135 V HN 0.484 nan 8.190 nan 0.000 0.487 136 Q N 0.380 120.009 119.800 -0.285 0.000 2.444 136 Q HA 0.204 4.515 4.340 -0.049 0.000 0.206 136 Q C 0.240 176.090 176.000 -0.249 0.000 0.948 136 Q CA 0.467 56.135 55.803 -0.226 0.000 0.946 136 Q CB 0.203 28.822 28.738 -0.199 0.000 1.027 136 Q HN 0.743 nan 8.270 nan 0.000 0.513 137 Q N -0.091 119.518 119.800 -0.319 0.000 2.377 137 Q HA 0.271 4.582 4.340 -0.049 0.000 0.271 137 Q C -1.865 174.051 176.000 -0.140 0.000 1.077 137 Q CA -1.993 53.631 55.803 -0.299 0.000 0.820 137 Q CB 1.575 29.922 28.738 -0.651 0.000 1.347 137 Q HN -0.115 nan 8.270 nan 0.000 0.444 138 P HA -0.127 nan 4.420 nan 0.000 0.220 138 P C 0.173 177.493 177.300 0.035 0.000 1.148 138 P CA 1.328 64.425 63.100 -0.004 0.000 0.803 138 P CB 0.329 32.038 31.700 0.015 0.000 0.782 139 D N -1.609 118.841 120.400 0.084 0.000 2.593 139 D HA 0.152 4.763 4.640 -0.049 0.000 0.241 139 D C 1.570 178.042 176.300 0.286 0.000 1.257 139 D CA -0.451 53.657 54.000 0.181 0.000 0.828 139 D CB -0.963 39.965 40.800 0.213 0.000 1.049 139 D HN 0.024 nan 8.370 nan 0.000 0.490 140 G N 0.181 109.065 108.800 0.140 0.000 2.464 140 G HA2 0.126 4.056 3.960 -0.049 0.000 0.217 140 G HA3 0.126 4.056 3.960 -0.049 0.000 0.217 140 G C 0.614 175.697 174.900 0.305 0.000 1.138 140 G CA 0.285 45.486 45.100 0.167 0.000 0.793 140 G HN 0.281 nan 8.290 nan 0.000 0.539 141 L N -0.403 120.965 121.223 0.241 0.000 2.333 141 L HA 0.751 5.061 4.340 -0.049 0.000 0.263 141 L C -0.693 176.219 176.870 0.070 0.000 1.014 141 L CA -1.161 53.833 54.840 0.256 0.000 0.820 141 L CB 2.446 44.551 42.059 0.078 0.000 1.352 141 L HN 0.027 nan 8.230 nan 0.000 0.421 142 A N 1.744 124.553 122.820 -0.019 0.000 2.353 142 A HA 0.758 5.048 4.320 -0.049 0.000 0.299 142 A C -1.186 176.258 177.584 -0.233 0.000 1.089 142 A CA -0.439 51.368 52.037 -0.383 0.000 0.736 142 A CB 1.615 20.090 19.000 -0.875 0.000 1.195 142 A HN 0.328 nan 8.150 nan 0.000 0.447 143 V N 3.097 122.722 119.914 -0.482 0.000 2.448 143 V HA 0.398 4.489 4.120 -0.049 0.000 0.295 143 V C -0.608 175.302 176.094 -0.308 0.000 1.025 143 V CA -0.549 61.461 62.300 -0.483 0.000 0.859 143 V CB 1.442 32.606 31.823 -1.097 0.000 0.988 143 V HN 0.801 nan 8.190 nan 0.000 0.431 144 L N 4.788 125.977 121.223 -0.057 0.000 2.260 144 L HA 0.746 5.057 4.340 -0.049 0.000 0.289 144 L C 0.672 177.616 176.870 0.123 0.000 1.057 144 L CA 0.507 55.353 54.840 0.010 0.000 0.811 144 L CB 0.736 42.825 42.059 0.051 0.000 1.184 144 L HN 0.767 nan 8.230 nan 0.000 0.429 145 G N 6.151 115.066 108.800 0.191 0.000 2.356 145 G HA2 0.639 4.570 3.960 -0.049 0.000 0.322 145 G HA3 0.639 4.570 3.960 -0.049 0.000 0.322 145 G C -0.883 173.981 174.900 -0.060 0.000 1.125 145 G CA -0.410 44.837 45.100 0.246 0.000 0.885 145 G HN 0.556 nan 8.290 nan 0.000 0.467 146 I N 1.441 121.953 120.570 -0.096 0.000 2.499 146 I HA 0.321 4.461 4.170 -0.049 0.000 0.288 146 I C -0.852 175.151 176.117 -0.190 0.000 1.048 146 I CA -0.665 60.536 61.300 -0.164 0.000 1.062 146 I CB 2.128 40.109 38.000 -0.032 0.000 1.238 146 I HN 0.238 nan 8.210 nan 0.000 0.426 147 F N 5.766 125.694 119.950 -0.037 0.000 2.389 147 F HA 0.417 4.914 4.527 -0.049 0.000 0.337 147 F C -0.024 175.722 175.800 -0.090 0.000 1.112 147 F CA -0.433 57.467 58.000 -0.167 0.000 1.192 147 F CB 0.703 39.218 39.000 -0.807 0.000 1.185 147 F HN 0.147 nan 8.300 nan 0.000 0.552 148 L N 3.074 124.443 121.223 0.243 0.000 2.322 148 L HA 0.463 4.773 4.340 -0.049 0.000 0.281 148 L C -0.349 176.658 176.870 0.229 0.000 1.014 148 L CA -0.634 54.325 54.840 0.198 0.000 0.815 148 L CB 1.673 43.855 42.059 0.205 0.000 1.247 148 L HN 0.618 nan 8.230 nan 0.000 0.421 149 K N 1.737 122.252 120.400 0.191 0.000 2.281 149 K HA 0.822 5.112 4.320 -0.049 0.000 0.242 149 K C -1.239 175.419 176.600 0.096 0.000 0.971 149 K CA -0.951 55.461 56.287 0.208 0.000 0.834 149 K CB 1.847 34.502 32.500 0.259 0.000 1.181 149 K HN 0.152 nan 8.250 nan 0.000 0.435 150 V N 1.526 121.477 119.914 0.062 0.000 2.432 150 V HA 0.542 4.633 4.120 -0.049 0.000 0.275 150 V C 0.462 176.568 176.094 0.019 0.000 1.043 150 V CA 0.530 62.840 62.300 0.016 0.000 0.925 150 V CB 0.374 32.196 31.823 -0.002 0.000 0.985 150 V HN 1.081 nan 8.190 nan 0.000 0.466 151 G N 3.359 112.164 108.800 0.009 0.000 3.078 151 G HA2 0.259 4.190 3.960 -0.049 0.000 0.131 151 G HA3 0.259 4.190 3.960 -0.049 0.000 0.131 151 G C -0.315 174.585 174.900 0.001 0.000 1.219 151 G CA -0.211 44.895 45.100 0.011 0.000 1.319 151 G HN 0.532 nan 8.290 nan 0.000 0.653 152 S N 0.776 116.480 115.700 0.007 0.000 2.579 152 S HA 0.557 4.998 4.470 -0.049 0.000 0.275 152 S C 0.738 175.339 174.600 0.001 0.000 1.345 152 S CA 0.206 58.409 58.200 0.005 0.000 1.031 152 S CB 1.161 64.368 63.200 0.011 0.000 0.892 152 S HN 1.156 nan 8.310 nan 0.000 0.529 153 A N 2.019 124.838 122.820 -0.002 0.000 2.445 153 A HA 0.363 4.654 4.320 -0.049 0.000 0.242 153 A C 0.198 177.792 177.584 0.016 0.000 1.075 153 A CA -0.071 51.964 52.037 -0.002 0.000 0.777 153 A CB 0.027 19.027 19.000 0.000 0.000 1.013 153 A HN 0.583 nan 8.150 nan 0.000 0.493 154 K N 2.857 123.272 120.400 0.026 0.000 2.292 154 K HA 0.446 4.737 4.320 -0.049 0.000 0.270 154 K C -2.162 174.480 176.600 0.071 0.000 1.062 154 K CA -2.235 54.084 56.287 0.054 0.000 0.916 154 K CB 1.160 33.705 32.500 0.075 0.000 1.166 154 K HN 0.298 nan 8.250 nan 0.000 0.458 155 P HA -0.120 nan 4.420 nan 0.000 0.215 155 P C 1.008 178.375 177.300 0.112 0.000 1.157 155 P CA 1.226 64.368 63.100 0.071 0.000 0.868 155 P CB 0.149 31.879 31.700 0.050 0.000 0.788 156 G N -0.493 108.379 108.800 0.120 0.000 2.501 156 G HA2 -0.209 3.722 3.960 -0.049 0.000 0.220 156 G HA3 -0.209 3.722 3.960 -0.049 0.000 0.220 156 G C 1.337 176.442 174.900 0.342 0.000 1.114 156 G CA 0.361 45.562 45.100 0.167 0.000 0.757 156 G HN 0.269 nan 8.290 nan 0.000 0.559 157 L N -0.423 120.971 121.223 0.284 0.000 2.477 157 L HA 0.318 4.629 4.340 -0.049 0.000 0.220 157 L C 2.467 179.501 176.870 0.272 0.000 1.106 157 L CA 1.015 56.057 54.840 0.337 0.000 0.851 157 L CB 0.011 42.213 42.059 0.239 0.000 0.994 157 L HN 0.176 nan 8.230 nan 0.000 0.462 158 Q N 0.291 120.214 119.800 0.204 0.000 2.181 158 Q HA -0.266 4.045 4.340 -0.049 0.000 0.205 158 Q C 2.154 178.261 176.000 0.179 0.000 0.980 158 Q CA 1.905 57.796 55.803 0.147 0.000 0.862 158 Q CB -0.096 28.703 28.738 0.102 0.000 0.905 158 Q HN 0.456 nan 8.270 nan 0.000 0.429 159 K N -1.280 119.292 120.400 0.288 0.000 2.103 159 K HA -0.124 4.166 4.320 -0.049 0.000 0.207 159 K C 1.835 178.624 176.600 0.314 0.000 1.048 159 K CA 1.388 57.876 56.287 0.334 0.000 0.930 159 K CB -0.061 32.731 32.500 0.487 0.000 0.716 159 K HN 0.076 nan 8.250 nan 0.000 0.444 160 V N 0.170 120.221 119.914 0.228 0.000 2.270 160 V HA -0.235 3.856 4.120 -0.049 0.000 0.245 160 V C 2.150 178.150 176.094 -0.156 0.000 1.043 160 V CA 1.530 63.784 62.300 -0.077 0.000 1.014 160 V CB -0.319 31.499 31.823 -0.007 0.000 0.645 160 V HN 0.098 nan 8.190 nan 0.000 0.447 161 V N 0.423 120.325 119.914 -0.020 0.000 2.278 161 V HA -0.335 3.755 4.120 -0.049 0.000 0.251 161 V C 2.293 178.333 176.094 -0.090 0.000 1.062 161 V CA 2.445 64.716 62.300 -0.048 0.000 1.038 161 V CB -0.770 31.059 31.823 0.010 0.000 0.646 161 V HN 0.566 nan 8.190 nan 0.000 0.447 162 D N -0.728 119.655 120.400 -0.028 0.000 2.218 162 D HA -0.116 4.494 4.640 -0.049 0.000 0.204 162 D C 1.910 178.179 176.300 -0.052 0.000 0.976 162 D CA 1.177 55.165 54.000 -0.020 0.000 0.853 162 D CB -0.124 40.696 40.800 0.033 0.000 0.939 162 D HN 0.375 nan 8.370 nan 0.000 0.481 163 V N 0.545 120.404 119.914 -0.091 0.000 3.406 163 V HA -0.014 4.076 4.120 -0.049 0.000 0.263 163 V C 2.078 178.032 176.094 -0.233 0.000 1.172 163 V CA 0.329 62.552 62.300 -0.127 0.000 1.140 163 V CB -0.204 31.558 31.823 -0.102 0.000 0.784 163 V HN 0.150 nan 8.190 nan 0.000 0.467 164 L N -0.297 120.740 121.223 -0.311 0.000 2.081 164 L HA -0.211 4.099 4.340 -0.049 0.000 0.212 164 L C 2.303 179.042 176.870 -0.218 0.000 1.080 164 L CA 1.936 56.559 54.840 -0.361 0.000 0.754 164 L CB -0.826 40.974 42.059 -0.433 0.000 0.893 164 L HN 0.331 nan 8.230 nan 0.000 0.433 165 D N -0.308 120.003 120.400 -0.147 0.000 2.182 165 D HA -0.149 4.462 4.640 -0.049 0.000 0.201 165 D C 2.334 178.581 176.300 -0.087 0.000 0.986 165 D CA 1.675 55.616 54.000 -0.097 0.000 0.847 165 D CB 0.075 40.835 40.800 -0.067 0.000 0.942 165 D HN 0.371 nan 8.370 nan 0.000 0.467 166 S N 0.056 115.697 115.700 -0.098 0.000 2.562 166 S HA -0.035 4.406 4.470 -0.049 0.000 0.221 166 S C 1.342 175.889 174.600 -0.088 0.000 0.975 166 S CA -0.168 57.985 58.200 -0.078 0.000 0.918 166 S CB -0.370 62.792 63.200 -0.063 0.000 0.772 166 S HN 0.388 nan 8.310 nan 0.000 0.531 167 I N -2.271 118.226 120.570 -0.123 0.000 3.176 167 I HA 0.526 4.667 4.170 -0.049 0.000 0.339 167 I C 0.947 177.006 176.117 -0.096 0.000 1.505 167 I CA -0.774 60.459 61.300 -0.112 0.000 0.969 167 I CB 0.464 38.376 38.000 -0.147 0.000 1.636 167 I HN -0.062 nan 8.210 nan 0.000 0.523 168 K N 1.635 121.989 120.400 -0.077 0.000 2.063 168 K HA -0.065 4.226 4.320 -0.049 0.000 0.208 168 K C 0.769 177.349 176.600 -0.034 0.000 1.048 168 K CA 1.952 58.205 56.287 -0.058 0.000 0.928 168 K CB 0.084 32.557 32.500 -0.045 0.000 0.713 168 K HN 0.724 nan 8.250 nan 0.000 0.442 169 T N -1.757 112.781 114.554 -0.027 0.000 2.942 169 T HA 0.236 4.557 4.350 -0.049 0.000 0.289 169 T C -0.658 174.032 174.700 -0.017 0.000 1.044 169 T CA -1.132 60.960 62.100 -0.013 0.000 1.023 169 T CB 1.779 70.642 68.868 -0.008 0.000 1.123 169 T HN 0.026 nan 8.240 nan 0.000 0.512 170 K N 0.218 120.610 120.400 -0.013 0.000 2.511 170 K HA 0.251 4.541 4.320 -0.049 0.000 0.280 170 K C 1.375 177.954 176.600 -0.034 0.000 1.008 170 K CA 1.485 57.751 56.287 -0.034 0.000 1.050 170 K CB -0.570 31.901 32.500 -0.048 0.000 0.889 170 K HN 1.152 nan 8.250 nan 0.000 0.484 171 G N 3.363 112.141 108.800 -0.036 0.000 2.234 171 G HA2 -0.232 3.699 3.960 -0.049 0.000 0.235 171 G HA3 -0.232 3.699 3.960 -0.049 0.000 0.235 171 G C -0.216 174.668 174.900 -0.027 0.000 0.997 171 G CA -0.070 45.012 45.100 -0.030 0.000 0.623 171 G HN 0.602 nan 8.290 nan 0.000 0.514 172 K N 1.274 121.656 120.400 -0.030 0.000 2.295 172 K HA 0.538 4.829 4.320 -0.049 0.000 0.270 172 K C 0.392 176.967 176.600 -0.042 0.000 1.011 172 K CA 0.702 56.968 56.287 -0.035 0.000 0.953 172 K CB 1.304 33.779 32.500 -0.041 0.000 0.956 172 K HN 0.657 nan 8.250 nan 0.000 0.477 173 S N -0.366 115.308 115.700 -0.043 0.000 2.618 173 S HA 0.821 5.262 4.470 -0.049 0.000 0.277 173 S C -1.422 173.151 174.600 -0.046 0.000 1.138 173 S CA -0.979 57.191 58.200 -0.050 0.000 0.844 173 S CB 2.182 65.359 63.200 -0.039 0.000 1.127 173 S HN 0.700 nan 8.310 nan 0.000 0.474 174 A N 0.951 123.743 122.820 -0.047 0.000 2.574 174 A HA 0.685 4.976 4.320 -0.049 0.000 0.297 174 A C -1.520 176.078 177.584 0.023 0.000 1.062 174 A CA -0.810 51.216 52.037 -0.017 0.000 0.686 174 A CB 1.006 19.988 19.000 -0.030 0.000 1.285 174 A HN 0.780 nan 8.150 nan 0.000 0.403 175 D N 0.402 120.824 120.400 0.038 0.000 2.455 175 D HA 0.335 4.946 4.640 -0.049 0.000 0.241 175 D C -1.094 175.295 176.300 0.148 0.000 1.138 175 D CA 1.304 55.335 54.000 0.051 0.000 0.877 175 D CB 0.559 41.370 40.800 0.018 0.000 1.187 175 D HN 0.345 nan 8.370 nan 0.000 0.451 176 F N 1.797 121.694 119.950 -0.089 0.000 2.766 176 F HA 0.080 4.585 4.527 -0.038 0.000 0.355 176 F C -0.167 175.583 175.800 -0.084 0.000 1.434 176 F CA -0.557 57.385 58.000 -0.097 0.000 1.139 176 F CB 0.431 39.336 39.000 -0.157 0.000 1.816 176 F HN 0.091 nan 8.300 nan 0.000 0.600 177 T N -1.271 113.131 114.554 -0.253 0.000 2.918 177 T HA 0.362 4.682 4.350 -0.049 0.000 0.283 177 T C 0.407 174.963 174.700 -0.240 0.000 1.001 177 T CA -0.212 61.767 62.100 -0.202 0.000 1.041 177 T CB 1.236 70.043 68.868 -0.102 0.000 1.028 177 T HN 0.493 nan 8.240 nan 0.000 0.511 178 N N -1.161 117.459 118.700 -0.133 0.000 2.747 178 N HA -0.182 4.529 4.740 -0.049 0.000 0.249 178 N C -1.039 174.422 175.510 -0.083 0.000 1.107 178 N CA 0.487 53.485 53.050 -0.087 0.000 0.707 178 N CB -1.839 36.601 38.487 -0.079 0.000 1.054 178 N HN 0.666 nan 8.380 nan 0.000 0.555 179 F N 1.470 121.293 119.950 -0.211 0.000 2.411 179 F HA 0.362 4.865 4.527 -0.040 0.000 0.350 179 F C 0.174 176.057 175.800 0.138 0.000 1.114 179 F CA -0.995 56.953 58.000 -0.087 0.000 1.135 179 F CB 0.814 39.756 39.000 -0.097 0.000 1.120 179 F HN -0.027 nan 8.300 nan 0.000 0.495 180 D N 8.544 128.533 120.400 -0.686 0.000 2.373 180 D HA 0.275 4.886 4.640 -0.049 0.000 0.227 180 D C -1.828 174.201 176.300 -0.451 0.000 1.091 180 D CA -2.551 51.242 54.000 -0.345 0.000 0.840 180 D CB 1.698 42.362 40.800 -0.226 0.000 1.060 180 D HN 0.304 nan 8.370 nan 0.000 0.502 181 P HA -0.036 nan 4.420 nan 0.000 0.237 181 P C 0.958 178.341 177.300 0.139 0.000 1.178 181 P CA 0.259 63.455 63.100 0.160 0.000 0.766 181 P CB 0.439 32.213 31.700 0.123 0.000 0.876 182 R N -0.096 120.475 120.500 0.119 0.000 2.193 182 R HA 0.000 4.311 4.340 -0.049 0.000 0.229 182 R C 2.397 178.719 176.300 0.035 0.000 1.110 182 R CA 1.197 57.361 56.100 0.107 0.000 0.988 182 R CB -0.890 29.449 30.300 0.066 0.000 0.871 182 R HN 0.233 nan 8.270 nan 0.000 0.458 183 G N 0.270 109.058 108.800 -0.020 0.000 2.776 183 G HA2 -0.080 3.850 3.960 -0.049 0.000 0.209 183 G HA3 -0.080 3.850 3.960 -0.049 0.000 0.209 183 G C 1.062 176.007 174.900 0.075 0.000 1.145 183 G CA 0.132 45.234 45.100 0.003 0.000 0.791 183 G HN 0.182 nan 8.290 nan 0.000 0.530 184 L N -0.123 121.154 121.223 0.091 0.000 2.693 184 L HA 0.405 4.716 4.340 -0.049 0.000 0.235 184 L C 0.446 177.353 176.870 0.061 0.000 1.127 184 L CA -0.223 54.676 54.840 0.099 0.000 0.914 184 L CB 0.166 42.265 42.059 0.067 0.000 1.193 184 L HN 0.023 nan 8.230 nan 0.000 0.502 185 L N 1.607 122.858 121.223 0.046 0.000 2.375 185 L HA 0.382 4.692 4.340 -0.049 0.000 0.271 185 L C -1.821 175.056 176.870 0.013 0.000 1.107 185 L CA -1.867 52.985 54.840 0.020 0.000 0.806 185 L CB 0.564 42.622 42.059 -0.002 0.000 1.146 185 L HN -0.137 nan 8.230 nan 0.000 0.447 186 P HA 0.034 nan 4.420 nan 0.000 0.277 186 P C 0.207 177.496 177.300 -0.018 0.000 1.276 186 P CA -0.426 62.673 63.100 -0.002 0.000 0.788 186 P CB 0.809 32.504 31.700 -0.008 0.000 1.114 187 E N -0.206 119.981 120.200 -0.022 0.000 2.072 187 E HA -0.085 4.236 4.350 -0.049 0.000 0.191 187 E C 0.426 177.000 176.600 -0.044 0.000 0.985 187 E CA 0.667 57.049 56.400 -0.030 0.000 0.801 187 E CB -0.030 29.655 29.700 -0.026 0.000 0.750 187 E HN 0.342 nan 8.360 nan 0.000 0.452 188 S N -0.501 115.164 115.700 -0.059 0.000 2.541 188 S HA 0.315 4.756 4.470 -0.049 0.000 0.283 188 S C 0.349 174.904 174.600 -0.075 0.000 1.196 188 S CA -0.670 57.481 58.200 -0.081 0.000 1.062 188 S CB 1.048 64.171 63.200 -0.128 0.000 1.009 188 S HN 0.311 nan 8.310 nan 0.000 0.502 189 L N 2.820 124.006 121.223 -0.060 0.000 2.965 189 L HA 0.341 4.652 4.340 -0.049 0.000 0.254 189 L C -0.210 176.687 176.870 0.044 0.000 1.220 189 L CA -0.358 54.473 54.840 -0.015 0.000 1.023 189 L CB 0.059 42.111 42.059 -0.012 0.000 1.355 189 L HN 0.500 nan 8.230 nan 0.000 0.545 190 D N 1.247 121.591 120.400 -0.093 0.000 2.423 190 D HA 0.228 4.838 4.640 -0.049 0.000 0.238 190 D C -0.433 175.794 176.300 -0.123 0.000 1.142 190 D CA 0.788 54.667 54.000 -0.202 0.000 0.884 190 D CB 0.742 41.182 40.800 -0.600 0.000 1.199 190 D HN 0.126 nan 8.370 nan 0.000 0.438 191 Y N -1.786 118.493 120.300 -0.036 0.000 2.725 191 Y HA 0.596 5.117 4.550 -0.048 0.000 0.333 191 Y C -1.511 174.399 175.900 0.016 0.000 1.242 191 Y CA -1.466 56.600 58.100 -0.056 0.000 1.059 191 Y CB 0.969 39.435 38.460 0.010 0.000 1.306 191 Y HN 0.247 nan 8.280 nan 0.000 0.454 192 W N 0.396 121.981 121.300 0.474 0.000 2.719 192 W HA 0.664 5.294 4.660 -0.050 0.000 0.352 192 W C -0.784 175.992 176.519 0.428 0.000 1.085 192 W CA -0.760 56.788 57.345 0.338 0.000 1.187 192 W CB 2.314 31.929 29.460 0.258 0.000 1.417 192 W HN 0.711 nan 8.180 nan 0.000 0.557 193 T N 1.803 116.713 114.554 0.595 0.000 2.923 193 T HA 0.644 4.964 4.350 -0.049 0.000 0.311 193 T C -1.769 173.185 174.700 0.422 0.000 1.183 193 T CA -0.239 62.115 62.100 0.423 0.000 1.020 193 T CB 1.421 70.476 68.868 0.312 0.000 1.165 193 T HN 0.340 nan 8.240 nan 0.000 0.482 194 Y N 1.773 122.200 120.300 0.213 0.000 2.641 194 Y HA 0.774 5.294 4.550 -0.050 0.000 0.333 194 Y C -3.293 172.728 175.900 0.202 0.000 1.174 194 Y CA -2.475 55.727 58.100 0.171 0.000 1.057 194 Y CB 0.725 39.270 38.460 0.141 0.000 1.322 194 Y HN 0.402 nan 8.280 nan 0.000 0.457 195 P HA 0.555 nan 4.420 nan 0.000 0.292 195 P C -0.471 176.885 177.300 0.094 0.000 1.287 195 P CA 0.315 63.425 63.100 0.017 0.000 0.800 195 P CB 1.927 33.681 31.700 0.090 0.000 0.945 196 G N 1.504 110.358 108.800 0.090 0.000 2.871 196 G HA2 0.630 4.560 3.960 -0.049 0.000 0.282 196 G HA3 0.630 4.560 3.960 -0.049 0.000 0.282 196 G C -1.014 174.047 174.900 0.268 0.000 1.212 196 G CA -0.371 44.905 45.100 0.293 0.000 0.812 196 G HN 0.637 nan 8.290 nan 0.000 0.547 197 S N -1.470 114.456 115.700 0.378 0.000 2.740 197 S HA 0.754 5.195 4.470 -0.049 0.000 0.300 197 S C -0.327 174.473 174.600 0.333 0.000 1.147 197 S CA -0.771 57.579 58.200 0.250 0.000 0.871 197 S CB 1.028 64.335 63.200 0.177 0.000 1.173 197 S HN 0.627 nan 8.310 nan 0.000 0.510 198 L N 1.250 122.573 121.223 0.166 0.000 2.467 198 L HA 0.272 4.583 4.340 -0.049 0.000 0.270 198 L C 1.675 178.660 176.870 0.192 0.000 1.205 198 L CA 0.113 55.056 54.840 0.171 0.000 0.828 198 L CB 0.629 42.708 42.059 0.032 0.000 1.101 198 L HN 1.097 nan 8.230 nan 0.000 0.479 199 T N -3.815 110.887 114.554 0.247 0.000 3.069 199 T HA 0.110 4.431 4.350 -0.049 0.000 0.252 199 T C 0.440 175.223 174.700 0.139 0.000 1.053 199 T CA 0.066 62.298 62.100 0.221 0.000 0.964 199 T CB -0.193 68.817 68.868 0.237 0.000 1.005 199 T HN 0.729 nan 8.240 nan 0.000 0.532 200 T N -0.898 113.586 114.554 -0.118 0.000 2.916 200 T HA 0.666 4.987 4.350 -0.049 0.000 0.292 200 T C -3.363 170.736 174.700 -1.002 0.000 1.055 200 T CA -2.470 59.208 62.100 -0.703 0.000 1.009 200 T CB 1.615 70.182 68.868 -0.501 0.000 1.118 200 T HN -0.234 nan 8.240 nan 0.000 0.497 201 P HA 0.140 nan 4.420 nan 0.000 0.265 201 P C -1.649 175.003 177.300 -1.081 0.000 1.187 201 P CA -1.063 60.965 63.100 -1.787 0.000 0.766 201 P CB 0.037 30.042 31.700 -2.825 0.000 0.820 202 P HA 0.061 nan 4.420 nan 0.000 0.249 202 P C 0.185 177.217 177.300 -0.446 0.000 1.241 202 P CA 0.263 62.938 63.100 -0.710 0.000 0.781 202 P CB -0.100 31.434 31.700 -0.277 0.000 1.088 203 L N -2.622 118.363 121.223 -0.396 0.000 3.843 203 L HA -0.206 4.105 4.340 -0.049 0.000 0.411 203 L C 0.316 177.147 176.870 -0.065 0.000 1.205 203 L CA 0.099 54.834 54.840 -0.174 0.000 0.945 203 L CB -2.255 39.717 42.059 -0.146 0.000 1.929 203 L HN 0.096 nan 8.230 nan 0.000 0.934 204 L N 0.641 121.817 121.223 -0.078 0.000 2.453 204 L HA 0.062 4.372 4.340 -0.049 0.000 0.272 204 L C 1.235 178.099 176.870 -0.009 0.000 1.182 204 L CA 0.253 55.066 54.840 -0.044 0.000 0.858 204 L CB 0.283 42.294 42.059 -0.081 0.000 1.120 204 L HN 0.149 nan 8.230 nan 0.000 0.474 205 E N 2.404 122.607 120.200 0.005 0.000 2.110 205 E HA 0.064 4.385 4.350 -0.049 0.000 0.300 205 E C 0.235 176.837 176.600 0.004 0.000 1.278 205 E CA -0.242 56.176 56.400 0.032 0.000 1.365 205 E CB 0.034 29.762 29.700 0.047 0.000 1.283 205 E HN 0.715 nan 8.360 nan 0.000 0.490 206 C N -1.352 117.937 119.300 -0.019 0.000 3.255 206 C HA 0.406 4.836 4.460 -0.049 0.000 0.282 206 C C 0.513 175.475 174.990 -0.046 0.000 1.441 206 C CA -0.680 58.310 59.018 -0.045 0.000 1.785 206 C CB -1.030 26.652 27.740 -0.097 0.000 2.583 206 C HN 0.131 nan 8.230 nan 0.000 0.615 207 V N 1.680 121.555 119.914 -0.065 0.000 2.581 207 V HA 0.512 4.603 4.120 -0.049 0.000 0.303 207 V C 0.075 176.047 176.094 -0.204 0.000 1.041 207 V CA 0.278 62.461 62.300 -0.195 0.000 0.907 207 V CB 1.842 33.423 31.823 -0.403 0.000 0.994 207 V HN 0.417 nan 8.190 nan 0.000 0.442 208 T N 3.808 118.196 114.554 -0.277 0.000 2.753 208 T HA 0.342 4.662 4.350 -0.049 0.000 0.297 208 T C -0.645 173.828 174.700 -0.379 0.000 0.981 208 T CA -0.068 61.882 62.100 -0.250 0.000 0.956 208 T CB 0.223 68.957 68.868 -0.223 0.000 0.936 208 T HN 0.568 nan 8.240 nan 0.000 0.463 209 W N 3.439 124.505 121.300 -0.390 0.000 2.316 209 W HA 0.584 5.213 4.660 -0.053 0.000 0.321 209 W C -0.030 176.350 176.519 -0.231 0.000 1.203 209 W CA -0.734 56.401 57.345 -0.350 0.000 1.214 209 W CB 0.660 29.768 29.460 -0.585 0.000 1.169 209 W HN 0.451 nan 8.180 nan 0.000 0.561 210 I N 4.509 125.110 120.570 0.052 0.000 2.466 210 I HA 0.197 4.337 4.170 -0.049 0.000 0.279 210 I C -0.879 175.305 176.117 0.111 0.000 1.033 210 I CA -0.828 60.462 61.300 -0.016 0.000 1.123 210 I CB 0.892 38.706 38.000 -0.311 0.000 1.237 210 I HN -0.092 nan 8.210 nan 0.000 0.460 211 V N 6.949 127.009 119.914 0.244 0.000 2.347 211 V HA 0.382 4.472 4.120 -0.049 0.000 0.280 211 V C 0.338 176.601 176.094 0.282 0.000 1.021 211 V CA -0.601 61.812 62.300 0.188 0.000 0.847 211 V CB 1.634 33.549 31.823 0.153 0.000 0.990 211 V HN 0.485 nan 8.190 nan 0.000 0.444 212 L N 4.322 125.613 121.223 0.114 0.000 2.380 212 L HA 0.305 4.615 4.340 -0.049 0.000 0.273 212 L C 1.676 178.613 176.870 0.111 0.000 1.138 212 L CA -0.119 54.765 54.840 0.073 0.000 0.832 212 L CB 0.506 42.568 42.059 0.006 0.000 1.124 212 L HN 0.698 nan 8.230 nan 0.000 0.454 213 K N 2.205 122.516 120.400 -0.149 0.000 2.057 213 K HA -0.115 4.176 4.320 -0.049 0.000 0.207 213 K C 0.675 177.276 176.600 0.002 0.000 1.049 213 K CA 1.133 57.257 56.287 -0.272 0.000 0.931 213 K CB 0.232 32.243 32.500 -0.815 0.000 0.714 213 K HN 0.628 nan 8.250 nan 0.000 0.440 214 E N 1.788 121.957 120.200 -0.052 0.000 2.167 214 E HA 0.170 4.491 4.350 -0.049 0.000 0.284 214 E C -2.422 174.204 176.600 0.043 0.000 1.016 214 E CA -2.778 53.617 56.400 -0.009 0.000 0.817 214 E CB 1.132 30.797 29.700 -0.059 0.000 1.080 214 E HN 0.098 nan 8.360 nan 0.000 0.397 215 P HA 0.195 nan 4.420 nan 0.000 0.276 215 P C -0.453 176.877 177.300 0.051 0.000 1.261 215 P CA -0.276 62.847 63.100 0.039 0.000 0.800 215 P CB 0.563 32.237 31.700 -0.042 0.000 1.066 216 I N -2.932 117.678 120.570 0.066 0.000 2.607 216 I HA 0.591 4.732 4.170 -0.049 0.000 0.305 216 I C -0.411 175.752 176.117 0.077 0.000 0.995 216 I CA -0.754 60.587 61.300 0.068 0.000 1.148 216 I CB 1.874 39.921 38.000 0.079 0.000 1.323 216 I HN 0.030 nan 8.210 nan 0.000 0.461 217 S N 3.355 119.092 115.700 0.061 0.000 2.541 217 S HA 0.690 5.131 4.470 -0.049 0.000 0.283 217 S C -0.156 174.463 174.600 0.033 0.000 1.196 217 S CA -0.688 57.543 58.200 0.052 0.000 1.062 217 S CB 1.791 65.014 63.200 0.039 0.000 1.009 217 S HN 0.643 nan 8.310 nan 0.000 0.502 218 V N 0.127 120.045 119.914 0.007 0.000 3.001 218 V HA 0.889 4.979 4.120 -0.049 0.000 0.314 218 V C 0.065 176.127 176.094 -0.053 0.000 1.099 218 V CA -1.133 61.144 62.300 -0.040 0.000 0.989 218 V CB 1.568 33.325 31.823 -0.111 0.000 1.040 218 V HN 0.872 nan 8.190 nan 0.000 0.434 219 S N 0.709 116.367 115.700 -0.071 0.000 2.632 219 S HA 0.325 4.766 4.470 -0.049 0.000 0.271 219 S C 1.329 175.869 174.600 -0.099 0.000 1.260 219 S CA 0.368 58.530 58.200 -0.063 0.000 1.010 219 S CB 1.284 64.456 63.200 -0.047 0.000 0.965 219 S HN 1.350 nan 8.310 nan 0.000 0.534 220 S N 0.780 116.437 115.700 -0.071 0.000 2.387 220 S HA -0.170 4.270 4.470 -0.049 0.000 0.230 220 S C 1.488 176.029 174.600 -0.098 0.000 1.035 220 S CA 1.910 60.065 58.200 -0.075 0.000 1.014 220 S CB -0.791 62.383 63.200 -0.043 0.000 0.836 220 S HN 0.810 nan 8.310 nan 0.000 0.466 221 E N 0.945 121.094 120.200 -0.085 0.000 2.152 221 E HA -0.039 4.282 4.350 -0.049 0.000 0.192 221 E C 2.333 178.856 176.600 -0.127 0.000 0.983 221 E CA 0.899 57.249 56.400 -0.084 0.000 0.818 221 E CB -0.218 29.448 29.700 -0.057 0.000 0.758 221 E HN 0.623 nan 8.360 nan 0.000 0.467 222 Q N 0.072 119.774 119.800 -0.163 0.000 2.046 222 Q HA -0.096 4.215 4.340 -0.049 0.000 0.200 222 Q C 2.218 177.945 176.000 -0.455 0.000 0.975 222 Q CA 1.506 57.166 55.803 -0.239 0.000 0.836 222 Q CB -0.057 28.551 28.738 -0.217 0.000 0.896 222 Q HN 0.186 nan 8.270 nan 0.000 0.428 223 V N 1.261 120.878 119.914 -0.495 0.000 2.490 223 V HA -0.238 3.853 4.120 -0.049 0.000 0.250 223 V C 2.175 178.047 176.094 -0.370 0.000 1.061 223 V CA 1.332 63.243 62.300 -0.648 0.000 1.064 223 V CB -0.540 31.036 31.823 -0.411 0.000 0.670 223 V HN 0.315 nan 8.190 nan 0.000 0.461 224 L N -0.403 120.698 121.223 -0.203 0.000 2.046 224 L HA -0.184 4.126 4.340 -0.049 0.000 0.208 224 L C 2.585 179.410 176.870 -0.075 0.000 1.077 224 L CA 1.673 56.455 54.840 -0.096 0.000 0.747 224 L CB -0.582 41.441 42.059 -0.059 0.000 0.896 224 L HN 0.259 nan 8.230 nan 0.000 0.432 225 K N -0.759 119.585 120.400 -0.094 0.000 2.209 225 K HA -0.140 4.150 4.320 -0.049 0.000 0.204 225 K C 2.064 178.659 176.600 -0.008 0.000 1.048 225 K CA 1.047 57.304 56.287 -0.049 0.000 0.940 225 K CB -0.145 32.323 32.500 -0.053 0.000 0.729 225 K HN 0.107 nan 8.250 nan 0.000 0.451 226 F N 1.523 121.248 119.950 -0.375 0.000 2.102 226 F HA -0.105 4.400 4.527 -0.036 0.000 0.298 226 F C 2.056 177.671 175.800 -0.309 0.000 1.105 226 F CA 1.117 58.742 58.000 -0.626 0.000 1.239 226 F CB -0.727 37.500 39.000 -1.288 0.000 0.991 226 F HN -0.060 nan 8.300 nan 0.000 0.474 227 R N 0.398 120.946 120.500 0.079 0.000 2.341 227 R HA -0.109 4.202 4.340 -0.049 0.000 0.213 227 R C 1.615 178.003 176.300 0.146 0.000 1.082 227 R CA 0.629 56.877 56.100 0.247 0.000 1.017 227 R CB -0.273 30.135 30.300 0.180 0.000 0.860 227 R HN 0.344 nan 8.270 nan 0.000 0.473 228 K N 0.226 120.669 120.400 0.071 0.000 2.379 228 K HA 0.114 4.405 4.320 -0.049 0.000 0.194 228 K C 0.588 177.197 176.600 0.014 0.000 1.031 228 K CA 0.136 56.440 56.287 0.028 0.000 1.037 228 K CB 0.290 32.787 32.500 -0.005 0.000 0.824 228 K HN 0.084 nan 8.250 nan 0.000 0.516 229 L N 1.371 122.614 121.223 0.033 0.000 2.472 229 L HA 0.048 4.359 4.340 -0.049 0.000 0.260 229 L C 0.041 176.896 176.870 -0.026 0.000 1.209 229 L CA -0.047 54.799 54.840 0.011 0.000 0.817 229 L CB 0.387 42.494 42.059 0.081 0.000 1.106 229 L HN 0.111 nan 8.230 nan 0.000 0.479 230 N N -0.555 118.122 118.700 -0.037 0.000 2.319 230 N HA 0.292 5.003 4.740 -0.049 0.000 0.305 230 N C -0.128 175.363 175.510 -0.032 0.000 1.103 230 N CA -0.722 52.303 53.050 -0.041 0.000 0.815 230 N CB 1.684 40.177 38.487 0.011 0.000 1.288 230 N HN 0.339 nan 8.380 nan 0.000 0.493 231 F N 0.426 120.392 119.950 0.026 0.000 2.234 231 F HA -0.017 4.458 4.527 -0.086 0.000 0.296 231 F C 1.584 177.351 175.800 -0.055 0.000 1.089 231 F CA 0.261 58.248 58.000 -0.022 0.000 1.343 231 F CB -0.272 38.725 39.000 -0.004 0.000 1.040 231 F HN 0.495 nan 8.300 nan 0.000 0.498 232 N N 0.925 119.727 118.700 0.171 0.000 2.444 232 N HA 0.144 4.855 4.740 -0.049 0.000 0.255 232 N C 0.414 175.945 175.510 0.036 0.000 1.255 232 N CA 0.352 53.450 53.050 0.080 0.000 0.933 232 N CB 0.734 39.264 38.487 0.073 0.000 1.143 232 N HN 0.115 nan 8.380 nan 0.000 0.453 233 G N -0.557 108.253 108.800 0.016 0.000 2.504 233 G HA2 0.126 4.057 3.960 -0.049 0.000 0.288 233 G HA3 0.126 4.057 3.960 -0.049 0.000 0.288 233 G C -0.396 174.508 174.900 0.006 0.000 1.182 233 G CA -0.587 44.514 45.100 0.001 0.000 0.894 233 G HN 0.755 nan 8.290 nan 0.000 0.521 234 E N -0.577 119.622 120.200 -0.001 0.000 2.452 234 E HA 0.321 4.642 4.350 -0.049 0.000 0.261 234 E C 1.325 177.926 176.600 0.002 0.000 0.987 234 E CA 0.947 57.347 56.400 -0.000 0.000 0.926 234 E CB 0.108 29.805 29.700 -0.005 0.000 0.934 234 E HN 1.050 nan 8.360 nan 0.000 0.452 235 G N 3.316 112.118 108.800 0.004 0.000 2.143 235 G HA2 -0.294 3.637 3.960 -0.049 0.000 0.248 235 G HA3 -0.294 3.637 3.960 -0.049 0.000 0.248 235 G C -0.209 174.696 174.900 0.009 0.000 0.991 235 G CA 0.595 45.698 45.100 0.005 0.000 0.689 235 G HN 0.582 nan 8.290 nan 0.000 0.522 236 E N 0.559 120.766 120.200 0.013 0.000 2.249 236 E HA 0.546 4.867 4.350 -0.049 0.000 0.263 236 E C -2.336 174.279 176.600 0.024 0.000 0.950 236 E CA -2.192 54.219 56.400 0.018 0.000 0.827 236 E CB 1.526 31.239 29.700 0.021 0.000 1.220 236 E HN 0.144 nan 8.360 nan 0.000 0.411 237 P HA -0.032 nan 4.420 nan 0.000 0.268 237 P C -0.753 176.575 177.300 0.047 0.000 1.205 237 P CA 0.109 63.229 63.100 0.033 0.000 0.771 237 P CB 0.507 32.225 31.700 0.031 0.000 0.858 238 E N 2.161 122.389 120.200 0.047 0.000 2.299 238 E HA 0.034 4.354 4.350 -0.049 0.000 0.272 238 E C -0.628 176.021 176.600 0.081 0.000 1.043 238 E CA -0.043 56.391 56.400 0.056 0.000 0.895 238 E CB 0.211 29.937 29.700 0.043 0.000 1.011 238 E HN 0.344 nan 8.360 nan 0.000 0.432 239 E N 4.812 125.080 120.200 0.113 0.000 2.220 239 E HA 0.243 4.564 4.350 -0.049 0.000 0.256 239 E C -0.625 176.070 176.600 0.158 0.000 0.881 239 E CA -0.460 56.047 56.400 0.178 0.000 0.766 239 E CB 1.341 31.206 29.700 0.274 0.000 1.187 239 E HN 0.458 nan 8.360 nan 0.000 0.419 240 L N 2.972 124.259 121.223 0.107 0.000 2.453 240 L HA 0.170 4.480 4.340 -0.049 0.000 0.272 240 L C 0.553 177.300 176.870 -0.205 0.000 1.182 240 L CA 0.098 54.943 54.840 0.009 0.000 0.858 240 L CB 0.356 42.449 42.059 0.057 0.000 1.120 240 L HN 0.560 nan 8.230 nan 0.000 0.474 241 M N 5.943 125.277 119.600 -0.442 0.000 2.383 241 M HA 0.333 4.784 4.480 -0.049 0.000 0.337 241 M C -0.799 175.269 176.300 -0.387 0.000 1.422 241 M CA -0.284 54.372 55.300 -1.074 0.000 1.333 241 M CB -0.085 32.100 32.600 -0.691 0.000 1.488 241 M HN 0.462 nan 8.290 nan 0.000 0.454 242 V N 1.050 120.753 119.914 -0.351 0.000 3.147 242 V HA 0.548 4.639 4.120 -0.049 0.000 0.306 242 V C -0.409 175.648 176.094 -0.062 0.000 1.209 242 V CA -0.953 61.288 62.300 -0.097 0.000 1.023 242 V CB 1.956 33.865 31.823 0.144 0.000 1.059 242 V HN 0.752 nan 8.190 nan 0.000 0.435 243 D N 2.072 122.461 120.400 -0.018 0.000 2.723 243 D HA -0.151 4.459 4.640 -0.049 0.000 0.236 243 D C 0.229 176.283 176.300 -0.411 0.000 1.138 243 D CA 1.401 55.410 54.000 0.015 0.000 0.676 243 D CB -0.875 39.942 40.800 0.028 0.000 1.069 243 D HN 1.075 nan 8.370 nan 0.000 0.430 244 N N 0.608 119.004 118.700 -0.506 0.000 3.250 244 N HA 0.087 4.798 4.740 -0.049 0.000 0.307 244 N C -0.132 175.083 175.510 -0.493 0.000 1.355 244 N CA -0.515 51.837 53.050 -1.163 0.000 1.192 244 N CB -0.526 37.473 38.487 -0.813 0.000 1.478 244 N HN 0.454 nan 8.380 nan 0.000 0.543 245 W N -0.446 120.710 121.300 -0.240 0.000 2.915 245 W HA 0.519 5.150 4.660 -0.049 0.000 0.337 245 W C -0.793 175.851 176.519 0.208 0.000 1.102 245 W CA -1.024 56.376 57.345 0.092 0.000 1.224 245 W CB 0.889 30.397 29.460 0.080 0.000 1.416 245 W HN -0.090 nan 8.180 nan 0.000 0.503 246 R N 3.601 124.348 120.500 0.413 0.000 2.368 246 R HA 0.457 4.767 4.340 -0.049 0.000 0.302 246 R C -2.212 174.250 176.300 0.270 0.000 1.002 246 R CA -1.458 54.757 56.100 0.191 0.000 0.929 246 R CB 1.443 31.859 30.300 0.193 0.000 1.073 246 R HN 0.118 nan 8.270 nan 0.000 0.464 247 P HA 0.053 nan 4.420 nan 0.000 0.273 247 P C -1.100 176.246 177.300 0.077 0.000 1.250 247 P CA -0.287 62.956 63.100 0.238 0.000 0.793 247 P CB 0.546 32.315 31.700 0.115 0.000 1.011 248 A N 1.696 124.540 122.820 0.041 0.000 2.477 248 A HA 0.180 4.470 4.320 -0.049 0.000 0.246 248 A C 0.234 177.794 177.584 -0.041 0.000 1.078 248 A CA 0.148 52.161 52.037 -0.040 0.000 0.770 248 A CB -0.444 18.523 19.000 -0.055 0.000 1.011 248 A HN 0.391 nan 8.150 nan 0.000 0.494 249 Q N 1.127 120.893 119.800 -0.057 0.000 2.248 249 Q HA 0.471 4.782 4.340 -0.049 0.000 0.263 249 Q C -2.502 173.470 176.000 -0.047 0.000 1.007 249 Q CA -2.123 53.656 55.803 -0.040 0.000 0.877 249 Q CB 0.457 29.186 28.738 -0.016 0.000 1.315 249 Q HN 0.472 nan 8.270 nan 0.000 0.454 250 P HA -0.026 nan 4.420 nan 0.000 0.265 250 P C 0.559 177.840 177.300 -0.032 0.000 1.193 250 P CA -0.126 62.953 63.100 -0.033 0.000 0.765 250 P CB 0.539 32.226 31.700 -0.021 0.000 0.823 251 L N 3.729 124.924 121.223 -0.047 0.000 2.093 251 L HA -0.104 4.207 4.340 -0.049 0.000 0.208 251 L C 1.160 178.026 176.870 -0.006 0.000 1.085 251 L CA 1.691 56.502 54.840 -0.048 0.000 0.755 251 L CB -0.914 41.101 42.059 -0.073 0.000 0.904 251 L HN 0.449 nan 8.230 nan 0.000 0.435 252 K N -1.153 119.244 120.400 -0.004 0.000 1.844 252 K HA -0.376 3.915 4.320 -0.049 0.000 0.160 252 K C 0.572 177.182 176.600 0.017 0.000 1.448 252 K CA 1.802 58.095 56.287 0.009 0.000 0.446 252 K CB -1.289 31.222 32.500 0.019 0.000 0.635 252 K HN 0.287 nan 8.250 nan 0.000 0.848 253 N N 1.865 120.582 118.700 0.028 0.000 2.878 253 N HA 0.050 4.761 4.740 -0.049 0.000 0.282 253 N C -0.900 174.637 175.510 0.046 0.000 1.284 253 N CA 0.130 53.200 53.050 0.032 0.000 1.053 253 N CB 0.082 38.589 38.487 0.032 0.000 1.382 253 N HN 0.126 nan 8.380 nan 0.000 0.529 254 R N 0.049 120.577 120.500 0.046 0.000 2.807 254 R HA 0.313 4.624 4.340 -0.049 0.000 0.276 254 R C -0.792 175.542 176.300 0.057 0.000 0.979 254 R CA -0.810 55.334 56.100 0.074 0.000 0.928 254 R CB 1.862 32.237 30.300 0.125 0.000 1.191 254 R HN 0.174 nan 8.270 nan 0.000 0.471 255 Q N 2.665 122.513 119.800 0.080 0.000 2.316 255 Q HA 0.428 4.739 4.340 -0.049 0.000 0.264 255 Q C -1.131 174.934 176.000 0.108 0.000 0.987 255 Q CA -0.584 55.260 55.803 0.068 0.000 0.852 255 Q CB 1.362 30.135 28.738 0.059 0.000 1.287 255 Q HN 0.554 nan 8.270 nan 0.000 0.448 256 I N 3.768 124.385 120.570 0.077 0.000 2.331 256 I HA 0.316 4.457 4.170 -0.049 0.000 0.292 256 I C -0.155 176.050 176.117 0.146 0.000 0.998 256 I CA -0.475 60.903 61.300 0.129 0.000 1.267 256 I CB 1.273 39.280 38.000 0.012 0.000 1.386 256 I HN 0.508 nan 8.210 nan 0.000 0.476 257 K N 4.919 125.438 120.400 0.198 0.000 2.156 257 K HA 0.806 5.097 4.320 -0.049 0.000 0.254 257 K C -0.724 175.975 176.600 0.165 0.000 0.950 257 K CA -0.742 55.624 56.287 0.132 0.000 0.849 257 K CB 2.170 34.727 32.500 0.094 0.000 1.100 257 K HN 0.655 nan 8.250 nan 0.000 0.434 258 A N 0.602 123.422 122.820 -0.000 0.000 2.355 258 A HA 0.303 4.594 4.320 -0.049 0.000 0.324 258 A C 0.556 177.926 177.584 -0.357 0.000 1.117 258 A CA -0.651 51.242 52.037 -0.241 0.000 0.785 258 A CB 1.092 19.771 19.000 -0.535 0.000 1.254 258 A HN 0.757 nan 8.150 nan 0.000 0.453 259 S N 0.381 115.770 115.700 -0.519 0.000 2.593 259 S HA 0.358 4.799 4.470 -0.049 0.000 0.217 259 S C 0.108 174.706 174.600 -0.004 0.000 0.966 259 S CA 0.272 58.193 58.200 -0.464 0.000 0.914 259 S CB -0.833 61.750 63.200 -1.029 0.000 0.776 259 S HN 1.194 nan 8.310 nan 0.000 0.523 260 F N 0.134 120.077 119.950 -0.012 0.000 2.664 260 F HA 0.833 5.330 4.527 -0.049 0.000 0.317 260 F C -0.746 175.012 175.800 -0.071 0.000 1.108 260 F CA -1.458 56.541 58.000 -0.002 0.000 0.957 260 F CB 1.084 39.976 39.000 -0.179 0.000 1.365 260 F HN -0.034 nan 8.300 nan 0.000 0.475 261 K N 0.000 120.266 120.400 -0.224 0.000 2.780 261 K HA 0.000 4.291 4.320 -0.049 0.000 0.191 261 K CA 0.000 56.085 56.287 -0.337 0.000 0.838 261 K CB 0.000 32.130 32.500 -0.616 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543