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 2cbc_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 0.000 175.394 175.328 0.110 0.000 0.993 3 H CA 0.000 56.057 56.048 0.015 0.000 1.023 3 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 4 H N 1.452 120.264 119.070 -0.429 0.000 2.483 4 H HA 0.224 4.751 4.556 -0.048 0.000 0.338 4 H C -0.142 175.129 175.328 -0.095 0.000 1.152 4 H CA -0.221 55.682 56.048 -0.242 0.000 1.264 4 H CB 0.280 29.902 29.762 -0.234 0.000 1.510 4 H HN 0.519 nan 8.280 nan 0.000 0.530 5 W N 2.495 123.717 121.300 -0.130 0.000 2.123 5 W HA 0.459 5.115 4.660 -0.008 0.000 0.351 5 W C -0.465 175.947 176.519 -0.178 0.000 1.292 5 W CA -0.030 57.197 57.345 -0.196 0.000 1.263 5 W CB -0.260 28.825 29.460 -0.625 0.000 1.165 5 W HN 0.649 nan 8.180 nan 0.000 0.590 6 G N 1.285 110.167 108.800 0.137 0.000 2.588 6 G HA2 0.372 4.304 3.960 -0.046 0.000 0.281 6 G HA3 0.372 4.304 3.960 -0.046 0.000 0.281 6 G C -1.871 172.987 174.900 -0.069 0.000 1.223 6 G CA -0.737 44.270 45.100 -0.156 0.000 0.871 6 G HN 0.456 nan 8.290 nan 0.000 0.492 7 Y N 0.847 121.127 120.300 -0.033 0.000 2.682 7 Y HA 0.484 4.998 4.550 -0.059 0.000 0.251 7 Y C 1.451 177.298 175.900 -0.089 0.000 1.172 7 Y CA -0.244 57.850 58.100 -0.010 0.000 1.186 7 Y CB 0.941 39.390 38.460 -0.019 0.000 1.216 7 Y HN 0.655 nan 8.280 nan 0.000 0.540 8 G N 0.096 108.897 108.800 0.001 0.000 2.557 8 G HA2 0.175 4.107 3.960 -0.046 0.000 0.292 8 G HA3 0.175 4.107 3.960 -0.046 0.000 0.292 8 G C 0.843 175.721 174.900 -0.036 0.000 1.237 8 G CA -0.390 44.705 45.100 -0.008 0.000 0.978 8 G HN 0.137 nan 8.290 nan 0.000 0.498 9 K N -0.966 119.379 120.400 -0.090 0.000 2.097 9 K HA -0.110 4.182 4.320 -0.046 0.000 0.206 9 K C 1.886 178.297 176.600 -0.316 0.000 1.049 9 K CA 1.836 57.992 56.287 -0.217 0.000 0.933 9 K CB -0.361 31.923 32.500 -0.359 0.000 0.717 9 K HN 0.645 nan 8.250 nan 0.000 0.442 10 H N -1.131 117.897 119.070 -0.069 0.000 2.553 10 H HA 0.155 4.681 4.556 -0.049 0.000 0.265 10 H C 0.131 175.130 175.328 -0.548 0.000 0.964 10 H CA 0.762 56.656 56.048 -0.257 0.000 1.156 10 H CB 0.244 29.929 29.762 -0.127 0.000 1.411 10 H HN 0.409 nan 8.280 nan 0.000 0.558 11 N N -0.574 118.007 118.700 -0.198 0.000 2.217 11 N HA 0.090 4.802 4.740 -0.046 0.000 0.239 11 N C 0.540 176.174 175.510 0.208 0.000 1.330 11 N CA 0.137 53.164 53.050 -0.039 0.000 0.838 11 N CB -0.143 38.382 38.487 0.064 0.000 1.287 11 N HN 0.137 nan 8.380 nan 0.000 0.498 12 G N 1.332 110.202 108.800 0.116 0.000 2.651 12 G HA2 0.298 4.230 3.960 -0.046 0.000 0.260 12 G HA3 0.298 4.230 3.960 -0.046 0.000 0.260 12 G C -1.456 173.151 174.900 -0.490 0.000 1.216 12 G CA -1.031 44.048 45.100 -0.034 0.000 0.913 12 G HN -0.072 nan 8.290 nan 0.000 0.535 13 P HA -0.132 nan 4.420 nan 0.000 0.217 13 P C 1.528 178.328 177.300 -0.832 0.000 1.148 13 P CA 1.041 63.067 63.100 -1.790 0.000 0.834 13 P CB 0.260 31.226 31.700 -1.224 0.000 0.783 14 E N -1.821 118.123 120.200 -0.427 0.000 2.409 14 E HA -0.144 4.178 4.350 -0.046 0.000 0.198 14 E C 1.509 178.022 176.600 -0.145 0.000 1.024 14 E CA 0.908 57.159 56.400 -0.248 0.000 0.861 14 E CB -0.611 28.936 29.700 -0.256 0.000 0.788 14 E HN 0.543 nan 8.360 nan 0.000 0.521 15 H N -2.292 116.761 119.070 -0.027 0.000 2.648 15 H HA 0.019 4.548 4.556 -0.044 0.000 0.265 15 H C 1.156 176.574 175.328 0.150 0.000 0.961 15 H CA -0.113 55.981 56.048 0.076 0.000 1.185 15 H CB 0.212 30.039 29.762 0.109 0.000 1.449 15 H HN 0.198 nan 8.280 nan 0.000 0.523 16 W N 1.821 123.213 121.300 0.155 0.000 2.342 16 W HA -0.158 4.476 4.660 -0.044 0.000 0.297 16 W C 2.459 179.061 176.519 0.139 0.000 1.213 16 W CA 1.439 58.871 57.345 0.145 0.000 1.251 16 W CB -1.246 28.235 29.460 0.035 0.000 1.136 16 W HN 0.566 nan 8.180 nan 0.000 0.526 17 H N -0.489 118.764 119.070 0.305 0.000 2.426 17 H HA -0.106 4.422 4.556 -0.046 0.000 0.298 17 H C 1.854 177.255 175.328 0.121 0.000 1.107 17 H CA 2.072 58.227 56.048 0.179 0.000 1.298 17 H CB -0.723 29.094 29.762 0.092 0.000 1.377 17 H HN 0.044 nan 8.280 nan 0.000 0.519 18 K N -0.045 120.047 120.400 -0.514 0.000 2.097 18 K HA -0.120 4.173 4.320 -0.046 0.000 0.206 18 K C 1.264 177.753 176.600 -0.185 0.000 1.049 18 K CA 1.580 57.671 56.287 -0.327 0.000 0.933 18 K CB 0.119 32.453 32.500 -0.277 0.000 0.717 18 K HN 0.470 nan 8.250 nan 0.000 0.442 19 D N -0.971 119.308 120.400 -0.202 0.000 2.355 19 D HA 0.039 4.651 4.640 -0.046 0.000 0.206 19 D C -0.314 175.454 176.300 -0.887 0.000 1.010 19 D CA 0.650 54.330 54.000 -0.533 0.000 0.875 19 D CB 0.505 40.937 40.800 -0.613 0.000 0.966 19 D HN 0.029 nan 8.370 nan 0.000 0.512 20 F N 0.896 120.853 119.950 0.012 0.000 2.691 20 F HA 0.279 4.777 4.527 -0.048 0.000 0.371 20 F C -1.754 174.074 175.800 0.047 0.000 1.159 20 F CA -1.957 56.041 58.000 -0.004 0.000 1.174 20 F CB 1.819 40.770 39.000 -0.082 0.000 1.419 20 F HN -0.244 nan 8.300 nan 0.000 0.514 21 P HA -0.192 nan 4.420 nan 0.000 0.219 21 P C 1.903 179.285 177.300 0.138 0.000 1.146 21 P CA 1.272 64.451 63.100 0.131 0.000 0.808 21 P CB 0.621 32.366 31.700 0.074 0.000 0.779 22 I N -0.718 119.935 120.570 0.138 0.000 3.010 22 I HA -0.194 3.948 4.170 -0.046 0.000 0.271 22 I C 1.950 178.139 176.117 0.119 0.000 1.293 22 I CA 0.557 61.922 61.300 0.109 0.000 1.452 22 I CB -0.222 37.831 38.000 0.088 0.000 1.082 22 I HN -0.119 nan 8.210 nan 0.000 0.484 23 A N 0.321 123.242 122.820 0.168 0.000 2.024 23 A HA -0.217 4.075 4.320 -0.046 0.000 0.220 23 A C 2.028 179.678 177.584 0.111 0.000 1.164 23 A CA 1.442 53.583 52.037 0.172 0.000 0.643 23 A CB -0.301 18.860 19.000 0.268 0.000 0.806 23 A HN 0.448 nan 8.150 nan 0.000 0.451 24 K N -0.151 120.304 120.400 0.093 0.000 2.498 24 K HA 0.226 4.519 4.320 -0.046 0.000 0.207 24 K C 0.900 177.523 176.600 0.040 0.000 1.033 24 K CA 0.054 56.365 56.287 0.040 0.000 1.138 24 K CB 0.454 32.963 32.500 0.015 0.000 0.860 24 K HN 0.416 nan 8.250 nan 0.000 0.490 25 G N 0.768 109.602 108.800 0.056 0.000 2.683 25 G HA2 -0.057 3.875 3.960 -0.046 0.000 0.260 25 G HA3 -0.057 3.875 3.960 -0.046 0.000 0.260 25 G C 0.555 175.484 174.900 0.047 0.000 1.238 25 G CA -0.310 44.821 45.100 0.053 0.000 0.934 25 G HN 0.120 nan 8.290 nan 0.000 0.534 26 E N -0.609 119.620 120.200 0.049 0.000 2.385 26 E HA -0.019 4.303 4.350 -0.046 0.000 0.194 26 E C 1.415 178.058 176.600 0.071 0.000 1.013 26 E CA 0.372 56.802 56.400 0.050 0.000 0.866 26 E CB 0.289 30.016 29.700 0.045 0.000 0.832 26 E HN 0.657 nan 8.360 nan 0.000 0.500 27 R N 0.532 121.084 120.500 0.087 0.000 2.701 27 R HA 0.258 4.570 4.340 -0.046 0.000 0.281 27 R C -0.167 176.227 176.300 0.157 0.000 1.367 27 R CA -0.393 55.785 56.100 0.131 0.000 1.510 27 R CB 0.345 30.726 30.300 0.134 0.000 1.306 27 R HN -0.241 nan 8.270 nan 0.000 0.682 28 Q N 0.851 120.729 119.800 0.130 0.000 2.260 28 Q HA 0.407 4.719 4.340 -0.046 0.000 0.242 28 Q C -0.464 175.622 176.000 0.143 0.000 0.932 28 Q CA -0.242 55.637 55.803 0.127 0.000 0.891 28 Q CB 2.136 30.925 28.738 0.085 0.000 1.222 28 Q HN 0.376 nan 8.270 nan 0.000 0.453 29 S N 1.878 117.658 115.700 0.133 0.000 2.634 29 S HA 0.666 5.108 4.470 -0.046 0.000 0.296 29 S C -2.358 172.209 174.600 -0.056 0.000 1.104 29 S CA -1.136 57.084 58.200 0.033 0.000 0.920 29 S CB 2.057 65.268 63.200 0.018 0.000 1.111 29 S HN 0.444 nan 8.310 nan 0.000 0.493 30 P HA 0.501 nan 4.420 nan 0.000 0.293 30 P C -0.903 176.188 177.300 -0.349 0.000 1.304 30 P CA -0.444 62.283 63.100 -0.622 0.000 0.767 30 P CB 0.516 31.717 31.700 -0.831 0.000 1.247 31 V N -4.195 115.495 119.914 -0.374 0.000 3.160 31 V HA 0.571 4.663 4.120 -0.046 0.000 0.310 31 V C -0.832 175.157 176.094 -0.174 0.000 1.181 31 V CA -1.098 61.050 62.300 -0.254 0.000 1.047 31 V CB 1.489 33.079 31.823 -0.389 0.000 1.068 31 V HN 0.425 nan 8.190 nan 0.000 0.441 32 D N 0.903 121.210 120.400 -0.155 0.000 2.308 32 D HA 0.437 5.049 4.640 -0.046 0.000 0.251 32 D C -0.383 175.802 176.300 -0.191 0.000 1.127 32 D CA -0.131 53.792 54.000 -0.129 0.000 0.876 32 D CB 0.910 41.645 40.800 -0.107 0.000 1.176 32 D HN 0.656 nan 8.370 nan 0.000 0.446 33 I N 3.305 123.738 120.570 -0.227 0.000 2.291 33 I HA 0.149 4.291 4.170 -0.046 0.000 0.290 33 I C -0.212 175.697 176.117 -0.346 0.000 1.050 33 I CA -0.666 60.400 61.300 -0.389 0.000 1.245 33 I CB 1.061 38.646 38.000 -0.692 0.000 1.405 33 I HN 0.385 nan 8.210 nan 0.000 0.478 34 D N 4.797 125.040 120.400 -0.260 0.000 2.347 34 D HA 0.066 4.678 4.640 -0.046 0.000 0.235 34 D C 1.344 177.539 176.300 -0.175 0.000 1.149 34 D CA -0.379 53.528 54.000 -0.155 0.000 0.850 34 D CB 1.364 42.117 40.800 -0.078 0.000 1.061 34 D HN 0.641 nan 8.370 nan 0.000 0.487 35 T N 1.173 115.604 114.554 -0.205 0.000 2.915 35 T HA -0.162 4.160 4.350 -0.046 0.000 0.269 35 T C 1.373 175.946 174.700 -0.211 0.000 1.071 35 T CA 0.962 62.952 62.100 -0.184 0.000 1.132 35 T CB -0.282 68.507 68.868 -0.133 0.000 0.878 35 T HN 0.490 nan 8.240 nan 0.000 0.479 36 H N 0.223 119.307 119.070 0.022 0.000 2.548 36 H HA 0.206 4.734 4.556 -0.046 0.000 0.268 36 H C 1.642 176.977 175.328 0.011 0.000 0.975 36 H CA 1.138 57.200 56.048 0.023 0.000 1.195 36 H CB 0.175 29.944 29.762 0.011 0.000 1.397 36 H HN 0.416 nan 8.280 nan 0.000 0.572 37 T N -0.023 114.575 114.554 0.075 0.000 2.990 37 T HA 0.276 4.599 4.350 -0.046 0.000 0.250 37 T C 0.973 175.685 174.700 0.019 0.000 1.041 37 T CA 0.078 62.202 62.100 0.040 0.000 1.010 37 T CB 0.233 69.112 68.868 0.019 0.000 1.003 37 T HN 0.299 nan 8.240 nan 0.000 0.499 38 A N 2.112 124.936 122.820 0.007 0.000 2.477 38 A HA 0.456 4.748 4.320 -0.046 0.000 0.246 38 A C 0.366 177.980 177.584 0.049 0.000 1.078 38 A CA 0.046 52.103 52.037 0.034 0.000 0.770 38 A CB 0.231 19.270 19.000 0.066 0.000 1.011 38 A HN 0.001 nan 8.150 nan 0.000 0.494 39 K N 1.942 122.370 120.400 0.047 0.000 2.213 39 K HA 0.247 4.539 4.320 -0.046 0.000 0.270 39 K C -1.088 175.523 176.600 0.019 0.000 1.002 39 K CA -0.594 55.714 56.287 0.035 0.000 0.868 39 K CB 0.696 33.206 32.500 0.017 0.000 1.093 39 K HN 0.627 nan 8.250 nan 0.000 0.454 40 Y N 3.015 123.253 120.300 -0.103 0.000 2.526 40 Y HA 0.111 4.633 4.550 -0.047 0.000 0.330 40 Y C -0.339 175.503 175.900 -0.097 0.000 1.156 40 Y CA -0.185 57.820 58.100 -0.158 0.000 1.419 40 Y CB 0.534 38.900 38.460 -0.158 0.000 1.250 40 Y HN 0.491 nan 8.280 nan 0.000 0.540 41 D N 8.854 128.849 120.400 -0.675 0.000 2.462 41 D HA 0.283 4.895 4.640 -0.046 0.000 0.245 41 D C -2.214 173.628 176.300 -0.763 0.000 1.122 41 D CA -2.510 51.148 54.000 -0.570 0.000 0.864 41 D CB 1.799 42.452 40.800 -0.245 0.000 1.098 41 D HN 0.392 nan 8.370 nan 0.000 0.541 42 P HA -0.065 nan 4.420 nan 0.000 0.237 42 P C 0.908 178.084 177.300 -0.207 0.000 1.178 42 P CA 0.420 63.222 63.100 -0.497 0.000 0.766 42 P CB 0.282 31.822 31.700 -0.267 0.000 0.876 43 S N -1.191 114.399 115.700 -0.183 0.000 2.558 43 S HA 0.081 4.523 4.470 -0.046 0.000 0.217 43 S C 0.829 175.393 174.600 -0.059 0.000 0.975 43 S CA -0.349 57.797 58.200 -0.090 0.000 0.912 43 S CB -0.908 62.251 63.200 -0.069 0.000 0.776 43 S HN 0.022 nan 8.310 nan 0.000 0.526 44 L N 2.360 123.534 121.223 -0.081 0.000 2.367 44 L HA 0.339 4.651 4.340 -0.046 0.000 0.275 44 L C 0.318 177.208 176.870 0.035 0.000 1.129 44 L CA -0.324 54.517 54.840 0.002 0.000 0.839 44 L CB 0.808 42.865 42.059 -0.004 0.000 1.133 44 L HN 0.154 nan 8.230 nan 0.000 0.453 45 K N 3.971 124.414 120.400 0.071 0.000 2.090 45 K HA 0.385 4.677 4.320 -0.046 0.000 0.250 45 K C -2.302 174.374 176.600 0.128 0.000 1.004 45 K CA -1.619 54.707 56.287 0.065 0.000 0.919 45 K CB 0.460 32.978 32.500 0.030 0.000 1.045 45 K HN 0.286 nan 8.250 nan 0.000 0.471 46 P HA 0.060 nan 4.420 nan 0.000 0.272 46 P C -0.501 176.825 177.300 0.043 0.000 1.223 46 P CA -0.173 62.993 63.100 0.110 0.000 0.784 46 P CB 0.480 32.209 31.700 0.049 0.000 0.923 47 L N 1.138 122.370 121.223 0.015 0.000 2.452 47 L HA 0.239 4.551 4.340 -0.046 0.000 0.267 47 L C 0.881 177.675 176.870 -0.127 0.000 1.188 47 L CA 0.298 55.052 54.840 -0.143 0.000 0.821 47 L CB 0.568 42.488 42.059 -0.231 0.000 1.102 47 L HN 0.399 nan 8.230 nan 0.000 0.470 48 S N 1.991 117.592 115.700 -0.165 0.000 2.733 48 S HA 0.468 4.910 4.470 -0.046 0.000 0.307 48 S C -0.860 173.606 174.600 -0.223 0.000 1.127 48 S CA -0.658 57.450 58.200 -0.153 0.000 1.097 48 S CB 0.917 64.052 63.200 -0.108 0.000 1.003 48 S HN 0.256 nan 8.310 nan 0.000 0.477 49 V N 5.061 124.808 119.914 -0.279 0.000 2.333 49 V HA 0.455 4.548 4.120 -0.046 0.000 0.274 49 V C -0.069 175.791 176.094 -0.390 0.000 1.028 49 V CA -0.534 61.478 62.300 -0.479 0.000 0.851 49 V CB 1.244 32.698 31.823 -0.615 0.000 1.000 49 V HN 0.873 nan 8.190 nan 0.000 0.456 50 S N 5.190 120.732 115.700 -0.263 0.000 2.426 50 S HA 0.440 4.882 4.470 -0.046 0.000 0.236 50 S C -0.217 174.455 174.600 0.120 0.000 1.368 50 S CA -0.388 57.767 58.200 -0.075 0.000 1.154 50 S CB 0.127 63.311 63.200 -0.026 0.000 1.037 50 S HN 0.651 nan 8.310 nan 0.000 0.481 51 Y N 1.763 122.046 120.300 -0.028 0.000 2.507 51 Y HA 0.114 4.638 4.550 -0.044 0.000 0.254 51 Y C 1.840 177.734 175.900 -0.009 0.000 1.171 51 Y CA -1.423 56.661 58.100 -0.026 0.000 1.238 51 Y CB -0.228 38.210 38.460 -0.037 0.000 1.148 51 Y HN 0.588 nan 8.280 nan 0.000 0.525 52 D N -0.602 119.878 120.400 0.133 0.000 2.218 52 D HA -0.171 4.441 4.640 -0.046 0.000 0.204 52 D C 0.814 177.155 176.300 0.068 0.000 0.976 52 D CA 1.081 55.126 54.000 0.075 0.000 0.853 52 D CB 0.032 40.856 40.800 0.040 0.000 0.939 52 D HN 0.305 nan 8.370 nan 0.000 0.481 53 Q N 0.335 120.180 119.800 0.075 0.000 2.204 53 Q HA 0.340 4.652 4.340 -0.046 0.000 0.209 53 Q C 0.262 176.313 176.000 0.085 0.000 0.861 53 Q CA -0.236 55.606 55.803 0.065 0.000 0.971 53 Q CB 1.004 29.773 28.738 0.052 0.000 1.095 53 Q HN 0.297 nan 8.270 nan 0.000 0.486 54 A N 1.262 124.144 122.820 0.103 0.000 2.540 54 A HA 0.177 4.470 4.320 -0.046 0.000 0.239 54 A C 0.102 177.815 177.584 0.216 0.000 1.061 54 A CA 0.598 52.727 52.037 0.153 0.000 0.758 54 A CB 0.236 19.306 19.000 0.117 0.000 0.991 54 A HN 0.083 nan 8.150 nan 0.000 0.502 55 T N 2.695 117.424 114.554 0.292 0.000 2.912 55 T HA 0.434 4.756 4.350 -0.046 0.000 0.326 55 T C 0.229 174.990 174.700 0.102 0.000 1.080 55 T CA -0.074 62.130 62.100 0.172 0.000 1.000 55 T CB 0.448 69.376 68.868 0.101 0.000 1.008 55 T HN 0.921 nan 8.240 nan 0.000 0.473 56 S N 3.150 118.787 115.700 -0.105 0.000 2.592 56 S HA 0.542 4.985 4.470 -0.046 0.000 0.271 56 S C 0.816 175.260 174.600 -0.260 0.000 1.326 56 S CA -0.801 57.061 58.200 -0.565 0.000 1.024 56 S CB 0.981 63.882 63.200 -0.499 0.000 0.921 56 S HN 0.589 nan 8.310 nan 0.000 0.527 57 L N 0.156 121.229 121.223 -0.250 0.000 2.713 57 L HA 0.491 4.803 4.340 -0.046 0.000 0.223 57 L C 1.027 177.866 176.870 -0.051 0.000 1.040 57 L CA -0.036 54.737 54.840 -0.111 0.000 0.894 57 L CB 0.265 42.275 42.059 -0.081 0.000 1.361 57 L HN 0.745 nan 8.230 nan 0.000 0.490 58 R N -0.163 120.299 120.500 -0.063 0.000 2.716 58 R HA 0.551 4.863 4.340 -0.046 0.000 0.271 58 R C -2.103 174.150 176.300 -0.078 0.000 1.028 58 R CA -0.576 55.514 56.100 -0.017 0.000 0.883 58 R CB 2.658 32.930 30.300 -0.046 0.000 1.250 58 R HN -0.008 nan 8.270 nan 0.000 0.465 59 I N 3.259 123.761 120.570 -0.114 0.000 2.509 59 I HA 0.535 4.677 4.170 -0.046 0.000 0.293 59 I C -1.815 174.213 176.117 -0.148 0.000 1.020 59 I CA -1.084 60.068 61.300 -0.246 0.000 1.088 59 I CB 1.789 39.447 38.000 -0.569 0.000 1.267 59 I HN 0.611 nan 8.210 nan 0.000 0.430 60 L N 7.668 128.837 121.223 -0.089 0.000 2.431 60 L HA 0.545 4.857 4.340 -0.046 0.000 0.266 60 L C -1.483 175.393 176.870 0.010 0.000 0.978 60 L CA -0.334 54.478 54.840 -0.046 0.000 0.822 60 L CB 1.866 43.902 42.059 -0.038 0.000 1.310 60 L HN 0.625 nan 8.230 nan 0.000 0.409 61 N N 2.636 121.335 118.700 -0.001 0.000 2.437 61 N HA 0.173 4.885 4.740 -0.046 0.000 0.243 61 N C -0.256 175.260 175.510 0.010 0.000 1.041 61 N CA -0.211 52.860 53.050 0.036 0.000 0.940 61 N CB 0.674 39.163 38.487 0.003 0.000 1.133 61 N HN 0.794 nan 8.380 nan 0.000 0.506 62 N N 3.065 121.781 118.700 0.026 0.000 2.268 62 N HA 0.152 4.864 4.740 -0.046 0.000 0.204 62 N C 1.049 176.468 175.510 -0.151 0.000 1.124 62 N CA 0.318 53.365 53.050 -0.004 0.000 0.838 62 N CB 0.046 38.574 38.487 0.069 0.000 0.994 62 N HN 0.649 nan 8.380 nan 0.000 0.489 63 G N -0.404 108.282 108.800 -0.191 0.000 2.195 63 G HA2 -0.324 3.608 3.960 -0.046 0.000 0.246 63 G HA3 -0.324 3.608 3.960 -0.046 0.000 0.246 63 G C 0.550 175.165 174.900 -0.474 0.000 0.984 63 G CA 0.581 45.463 45.100 -0.362 0.000 0.633 63 G HN 0.620 nan 8.290 nan 0.000 0.525 64 H N -0.362 118.794 119.070 0.142 0.000 3.205 64 H HA 0.697 5.262 4.556 0.014 0.000 0.252 64 H C 1.149 176.598 175.328 0.202 0.000 1.015 64 H CA 0.992 57.193 56.048 0.255 0.000 1.192 64 H CB 0.901 30.768 29.762 0.174 0.000 1.474 64 H HN 1.025 nan 8.280 nan 0.000 0.484 65 A N 0.481 123.415 122.820 0.191 0.000 2.573 65 A HA 0.510 4.802 4.320 -0.046 0.000 0.310 65 A C -1.859 175.847 177.584 0.202 0.000 1.142 65 A CA -0.728 51.388 52.037 0.132 0.000 0.620 65 A CB 0.375 19.366 19.000 -0.015 0.000 1.382 65 A HN 0.177 nan 8.150 nan 0.000 0.545 66 F N 0.293 120.334 119.950 0.152 0.000 2.529 66 F HA 0.749 5.236 4.527 -0.067 0.000 0.320 66 F C -0.702 175.112 175.800 0.023 0.000 1.118 66 F CA -0.913 57.094 58.000 0.012 0.000 0.915 66 F CB 1.135 40.075 39.000 -0.101 0.000 1.161 66 F HN 0.485 nan 8.300 nan 0.000 0.445 67 N N 2.424 121.172 118.700 0.080 0.000 2.399 67 N HA 0.573 5.286 4.740 -0.046 0.000 0.295 67 N C -1.544 173.878 175.510 -0.147 0.000 1.048 67 N CA -1.028 52.004 53.050 -0.030 0.000 0.886 67 N CB 2.651 41.125 38.487 -0.022 0.000 1.185 67 N HN 0.433 nan 8.380 nan 0.000 0.487 68 V N 2.259 121.937 119.914 -0.393 0.000 2.383 68 V HA 0.189 4.281 4.120 -0.046 0.000 0.275 68 V C -0.014 175.858 176.094 -0.370 0.000 1.036 68 V CA -0.363 61.614 62.300 -0.538 0.000 0.889 68 V CB 0.973 32.172 31.823 -1.040 0.000 0.985 68 V HN 0.667 nan 8.190 nan 0.000 0.459 69 E N 3.825 123.853 120.200 -0.286 0.000 2.222 69 E HA 0.643 4.965 4.350 -0.046 0.000 0.272 69 E C -1.396 175.006 176.600 -0.330 0.000 0.982 69 E CA -0.420 55.893 56.400 -0.146 0.000 0.842 69 E CB 1.904 31.549 29.700 -0.092 0.000 1.144 69 E HN 0.489 nan 8.360 nan 0.000 0.397 70 F N 0.422 120.360 119.950 -0.020 0.000 2.579 70 F HA 0.197 4.697 4.527 -0.046 0.000 0.324 70 F C 0.151 175.968 175.800 0.028 0.000 1.058 70 F CA -1.089 56.917 58.000 0.010 0.000 0.944 70 F CB 1.294 40.292 39.000 -0.004 0.000 1.245 70 F HN 0.297 nan 8.300 nan 0.000 0.477 71 D N 1.356 121.878 120.400 0.204 0.000 2.339 71 D HA 0.100 4.712 4.640 -0.046 0.000 0.256 71 D C -0.067 176.344 176.300 0.185 0.000 1.214 71 D CA -0.138 53.952 54.000 0.149 0.000 0.877 71 D CB 0.586 41.449 40.800 0.104 0.000 1.111 71 D HN 0.550 nan 8.370 nan 0.000 0.478 72 D N 1.047 121.570 120.400 0.205 0.000 2.538 72 D HA -0.047 4.565 4.640 -0.046 0.000 0.231 72 D C 0.778 177.232 176.300 0.256 0.000 1.229 72 D CA -0.185 53.960 54.000 0.242 0.000 0.828 72 D CB -0.387 40.665 40.800 0.421 0.000 1.035 72 D HN 0.207 nan 8.370 nan 0.000 0.495 73 S N -0.969 114.839 115.700 0.180 0.000 2.561 73 S HA 0.026 4.468 4.470 -0.046 0.000 0.225 73 S C 0.693 175.364 174.600 0.119 0.000 0.977 73 S CA 0.101 58.397 58.200 0.160 0.000 0.926 73 S CB -0.101 63.168 63.200 0.114 0.000 0.769 73 S HN 0.328 nan 8.310 nan 0.000 0.533 74 Q N -0.257 119.595 119.800 0.087 0.000 2.590 74 Q HA 0.337 4.649 4.340 -0.046 0.000 0.295 74 Q C -1.876 174.131 176.000 0.011 0.000 0.973 74 Q CA -0.970 54.860 55.803 0.045 0.000 0.768 74 Q CB 0.851 29.613 28.738 0.040 0.000 1.479 74 Q HN -0.004 nan 8.270 nan 0.000 0.419 75 D N 1.417 121.810 120.400 -0.011 0.000 2.767 75 D HA 0.067 4.679 4.640 -0.046 0.000 0.231 75 D C 0.201 176.503 176.300 0.002 0.000 1.105 75 D CA 0.498 54.479 54.000 -0.031 0.000 1.024 75 D CB 0.285 41.059 40.800 -0.043 0.000 1.123 75 D HN 0.295 nan 8.370 nan 0.000 0.470 76 K N 0.258 120.669 120.400 0.020 0.000 2.063 76 K HA 0.169 4.461 4.320 -0.046 0.000 0.204 76 K C 0.766 177.401 176.600 0.058 0.000 1.039 76 K CA 0.489 56.803 56.287 0.045 0.000 0.957 76 K CB 0.423 32.963 32.500 0.066 0.000 0.764 76 K HN 0.116 nan 8.250 nan 0.000 0.447 77 A N 1.875 124.721 122.820 0.044 0.000 2.285 77 A HA 0.489 4.782 4.320 -0.046 0.000 0.310 77 A C -0.519 177.159 177.584 0.156 0.000 1.266 77 A CA -0.657 51.436 52.037 0.095 0.000 0.832 77 A CB 0.578 19.482 19.000 -0.159 0.000 1.163 77 A HN 0.073 nan 8.150 nan 0.000 0.499 78 V N 0.572 120.616 119.914 0.217 0.000 3.040 78 V HA 0.902 4.994 4.120 -0.046 0.000 0.312 78 V C -0.943 175.204 176.094 0.088 0.000 1.115 78 V CA -1.030 61.361 62.300 0.151 0.000 0.998 78 V CB 1.675 33.514 31.823 0.027 0.000 1.042 78 V HN 0.963 nan 8.190 nan 0.000 0.433 79 L N 2.768 123.999 121.223 0.014 0.000 2.365 79 L HA 0.911 5.223 4.340 -0.046 0.000 0.273 79 L C -0.381 176.409 176.870 -0.132 0.000 1.000 79 L CA -0.021 54.699 54.840 -0.200 0.000 0.819 79 L CB 1.575 43.306 42.059 -0.547 0.000 1.284 79 L HN 1.118 nan 8.230 nan 0.000 0.418 80 K N 2.949 123.253 120.400 -0.160 0.000 2.507 80 K HA 0.912 5.204 4.320 -0.046 0.000 0.284 80 K C -0.082 176.437 176.600 -0.136 0.000 1.038 80 K CA -0.550 55.678 56.287 -0.098 0.000 0.903 80 K CB 0.911 33.382 32.500 -0.048 0.000 1.531 80 K HN 1.060 nan 8.250 nan 0.000 0.430 81 G N -0.391 108.354 108.800 -0.092 0.000 2.562 81 G HA2 0.140 4.072 3.960 -0.046 0.000 0.250 81 G HA3 0.140 4.072 3.960 -0.046 0.000 0.250 81 G C 0.610 175.441 174.900 -0.115 0.000 1.269 81 G CA 0.590 45.641 45.100 -0.081 0.000 0.919 81 G HN 1.885 nan 8.290 nan 0.000 0.574 82 G N -0.938 107.817 108.800 -0.075 0.000 2.574 82 G HA2 -0.011 3.921 3.960 -0.046 0.000 0.286 82 G HA3 -0.011 3.921 3.960 -0.046 0.000 0.286 82 G C -0.491 174.406 174.900 -0.005 0.000 1.212 82 G CA 1.551 46.607 45.100 -0.073 0.000 0.979 82 G HN 1.582 nan 8.290 nan 0.000 0.557 83 P HA 0.266 nan 4.420 nan 0.000 0.255 83 P C 0.693 177.963 177.300 -0.049 0.000 1.248 83 P CA 0.204 63.301 63.100 -0.005 0.000 0.807 83 P CB 0.022 31.733 31.700 0.018 0.000 1.150 84 L N 0.519 121.681 121.223 -0.103 0.000 2.399 84 L HA 0.355 4.667 4.340 -0.046 0.000 0.266 84 L C 0.261 177.149 176.870 0.030 0.000 1.114 84 L CA -0.370 54.428 54.840 -0.069 0.000 0.804 84 L CB 0.417 42.348 42.059 -0.213 0.000 1.146 84 L HN -0.217 nan 8.230 nan 0.000 0.451 85 D N 1.931 122.397 120.400 0.110 0.000 2.408 85 D HA 0.573 5.185 4.640 -0.046 0.000 0.243 85 D C 0.335 176.695 176.300 0.101 0.000 1.075 85 D CA 0.226 54.271 54.000 0.075 0.000 0.832 85 D CB 1.931 42.758 40.800 0.046 0.000 1.162 85 D HN 0.779 nan 8.370 nan 0.000 0.515 86 G N 1.775 110.596 108.800 0.035 0.000 2.631 86 G HA2 -0.121 3.811 3.960 -0.046 0.000 0.504 86 G HA3 -0.121 3.811 3.960 -0.046 0.000 0.504 86 G C -0.623 174.290 174.900 0.021 0.000 1.306 86 G CA -0.899 44.180 45.100 -0.035 0.000 0.897 86 G HN 0.454 nan 8.290 nan 0.000 0.520 87 T N 0.667 115.157 114.554 -0.106 0.000 2.824 87 T HA 0.639 4.961 4.350 -0.046 0.000 0.280 87 T C -1.092 173.480 174.700 -0.213 0.000 0.995 87 T CA -0.008 62.047 62.100 -0.074 0.000 1.009 87 T CB 1.275 70.071 68.868 -0.121 0.000 0.955 87 T HN 0.509 nan 8.240 nan 0.000 0.452 88 Y N 1.520 121.718 120.300 -0.168 0.000 2.350 88 Y HA 0.464 4.985 4.550 -0.048 0.000 0.338 88 Y C 0.712 176.519 175.900 -0.155 0.000 0.961 88 Y CA -1.076 56.919 58.100 -0.174 0.000 1.100 88 Y CB 1.326 39.709 38.460 -0.128 0.000 1.179 88 Y HN 0.350 nan 8.280 nan 0.000 0.454 89 R N 2.738 123.073 120.500 -0.275 0.000 2.297 89 R HA 0.354 4.667 4.340 -0.046 0.000 0.308 89 R C -0.841 175.356 176.300 -0.173 0.000 1.029 89 R CA -1.055 54.862 56.100 -0.305 0.000 0.929 89 R CB 1.102 30.978 30.300 -0.706 0.000 1.046 89 R HN 0.568 nan 8.270 nan 0.000 0.461 90 L N 4.233 125.380 121.223 -0.127 0.000 2.455 90 L HA 0.068 4.380 4.340 -0.046 0.000 0.272 90 L C 0.560 177.341 176.870 -0.148 0.000 1.174 90 L CA 0.868 55.454 54.840 -0.424 0.000 0.869 90 L CB 0.546 42.210 42.059 -0.659 0.000 1.130 90 L HN 0.815 nan 8.230 nan 0.000 0.474 91 I N 2.163 122.714 120.570 -0.032 0.000 3.812 91 I HA 0.223 4.365 4.170 -0.046 0.000 0.292 91 I C -0.343 175.871 176.117 0.162 0.000 1.206 91 I CA 0.052 61.444 61.300 0.153 0.000 1.370 91 I CB 0.286 38.433 38.000 0.244 0.000 1.328 91 I HN 0.884 nan 8.210 nan 0.000 0.453 92 Q N 0.431 120.292 119.800 0.103 0.000 2.633 92 Q HA 0.413 4.725 4.340 -0.046 0.000 0.289 92 Q C -1.224 174.880 176.000 0.173 0.000 0.940 92 Q CA -0.794 55.110 55.803 0.168 0.000 0.785 92 Q CB 1.384 30.163 28.738 0.067 0.000 1.467 92 Q HN 0.185 nan 8.270 nan 0.000 0.401 93 F N -1.264 118.774 119.950 0.146 0.000 2.603 93 F HA 0.944 5.448 4.527 -0.040 0.000 0.317 93 F C -0.815 174.937 175.800 -0.081 0.000 1.066 93 F CA -0.614 57.355 58.000 -0.051 0.000 0.941 93 F CB 1.998 40.929 39.000 -0.115 0.000 1.291 93 F HN 0.871 nan 8.300 nan 0.000 0.472 94 H N -0.688 118.417 119.070 0.059 0.000 2.967 94 H HA 0.557 5.089 4.556 -0.041 0.000 0.318 94 H C -2.369 172.753 175.328 -0.344 0.000 1.375 94 H CA -1.202 54.739 56.048 -0.178 0.000 1.132 94 H CB 1.393 31.064 29.762 -0.152 0.000 1.848 94 H HN 0.668 nan 8.280 nan 0.000 0.524 95 F N 0.049 119.894 119.950 -0.174 0.000 2.598 95 F HA 0.510 5.004 4.527 -0.054 0.000 0.327 95 F C 0.265 176.036 175.800 -0.048 0.000 1.057 95 F CA -0.598 57.398 58.000 -0.006 0.000 0.957 95 F CB 1.791 40.887 39.000 0.158 0.000 1.278 95 F HN 0.410 nan 8.300 nan 0.000 0.484 96 H N 0.173 119.568 119.070 0.542 0.000 2.600 96 H HA 0.363 4.894 4.556 -0.042 0.000 0.357 96 H C -1.446 174.197 175.328 0.525 0.000 1.106 96 H CA -0.888 55.349 56.048 0.315 0.000 1.193 96 H CB 2.068 31.991 29.762 0.269 0.000 1.594 96 H HN 0.813 nan 8.280 nan 0.000 0.526 97 W N 1.477 123.020 121.300 0.404 0.000 3.018 97 W HA 0.682 5.303 4.660 -0.065 0.000 0.352 97 W C -0.788 175.944 176.519 0.354 0.000 1.230 97 W CA -1.337 56.214 57.345 0.343 0.000 1.162 97 W CB 0.464 30.151 29.460 0.379 0.000 1.483 97 W HN 0.693 nan 8.180 nan 0.000 0.584 98 G N -0.281 108.796 108.800 0.462 0.000 2.601 98 G HA2 0.429 4.361 3.960 -0.046 0.000 0.317 98 G HA3 0.429 4.361 3.960 -0.046 0.000 0.317 98 G C 0.199 175.326 174.900 0.380 0.000 1.246 98 G CA -0.415 44.916 45.100 0.385 0.000 1.012 98 G HN 0.962 nan 8.290 nan 0.000 0.494 99 S N -1.488 114.394 115.700 0.303 0.000 2.528 99 S HA 0.302 4.744 4.470 -0.046 0.000 0.219 99 S C 0.598 175.307 174.600 0.181 0.000 0.985 99 S CA 0.036 58.378 58.200 0.237 0.000 0.914 99 S CB -0.372 62.948 63.200 0.201 0.000 0.776 99 S HN 0.325 nan 8.310 nan 0.000 0.526 100 L N 0.409 121.730 121.223 0.163 0.000 2.376 100 L HA 0.513 4.825 4.340 -0.046 0.000 0.258 100 L C -0.113 176.810 176.870 0.089 0.000 1.013 100 L CA -0.943 53.961 54.840 0.107 0.000 0.822 100 L CB 1.448 43.560 42.059 0.087 0.000 1.388 100 L HN -0.205 nan 8.230 nan 0.000 0.413 101 D N 1.169 121.602 120.400 0.055 0.000 2.264 101 D HA -0.072 4.540 4.640 -0.046 0.000 0.208 101 D C 1.716 178.023 176.300 0.011 0.000 0.966 101 D CA 1.294 55.316 54.000 0.037 0.000 0.864 101 D CB 0.115 40.926 40.800 0.019 0.000 0.933 101 D HN 0.814 nan 8.370 nan 0.000 0.499 102 G N -0.005 108.794 108.800 -0.003 0.000 3.026 102 G HA2 -0.003 3.929 3.960 -0.046 0.000 0.208 102 G HA3 -0.003 3.929 3.960 -0.046 0.000 0.208 102 G C 0.424 175.270 174.900 -0.090 0.000 1.169 102 G CA -0.031 45.040 45.100 -0.048 0.000 0.788 102 G HN 0.350 nan 8.290 nan 0.000 0.533 103 Q N -3.292 116.457 119.800 -0.085 0.000 2.534 103 Q HA 0.589 4.901 4.340 -0.046 0.000 0.290 103 Q C 0.089 175.944 176.000 -0.242 0.000 0.991 103 Q CA -0.469 55.185 55.803 -0.249 0.000 0.783 103 Q CB 1.449 30.067 28.738 -0.200 0.000 1.470 103 Q HN 0.406 nan 8.270 nan 0.000 0.406 104 G N 0.572 109.008 108.800 -0.608 0.000 3.211 104 G HA2 -0.165 3.767 3.960 -0.046 0.000 0.202 104 G HA3 -0.165 3.767 3.960 -0.046 0.000 0.202 104 G C 0.037 174.826 174.900 -0.186 0.000 1.035 104 G CA 0.077 44.990 45.100 -0.311 0.000 0.846 104 G HN 1.107 nan 8.290 nan 0.000 0.464 105 S N 0.458 116.094 115.700 -0.107 0.000 2.600 105 S HA 0.607 5.049 4.470 -0.046 0.000 0.265 105 S C 0.786 175.401 174.600 0.026 0.000 1.325 105 S CA 0.533 58.829 58.200 0.160 0.000 1.002 105 S CB 2.174 65.626 63.200 0.420 0.000 0.921 105 S HN 0.360 nan 8.310 nan 0.000 0.554 106 E N 0.379 120.698 120.200 0.198 0.000 2.094 106 E HA 0.049 4.372 4.350 -0.046 0.000 0.193 106 E C -0.169 176.424 176.600 -0.011 0.000 0.950 106 E CA 0.378 56.841 56.400 0.105 0.000 0.842 106 E CB -0.129 29.602 29.700 0.051 0.000 0.816 106 E HN 0.751 nan 8.360 nan 0.000 0.465 107 H N 0.577 119.769 119.070 0.204 0.000 2.615 107 H HA 0.145 4.673 4.556 -0.047 0.000 0.363 107 H C 0.069 175.556 175.328 0.266 0.000 1.148 107 H CA 0.403 56.573 56.048 0.204 0.000 1.401 107 H CB 0.961 30.885 29.762 0.271 0.000 1.461 107 H HN 0.030 nan 8.280 nan 0.000 0.588 108 T N -1.132 113.535 114.554 0.188 0.000 2.916 108 T HA 0.633 4.955 4.350 -0.046 0.000 0.292 108 T C -0.867 173.800 174.700 -0.055 0.000 1.055 108 T CA -1.007 61.096 62.100 0.005 0.000 1.009 108 T CB 1.247 70.072 68.868 -0.071 0.000 1.118 108 T HN 0.281 nan 8.240 nan 0.000 0.497 109 V N 2.328 122.156 119.914 -0.143 0.000 2.376 109 V HA 0.365 4.458 4.120 -0.046 0.000 0.287 109 V C -0.570 175.439 176.094 -0.142 0.000 1.015 109 V CA -0.665 61.533 62.300 -0.170 0.000 0.834 109 V CB 0.847 32.613 31.823 -0.095 0.000 1.001 109 V HN 1.111 nan 8.190 nan 0.000 0.428 110 D N 4.545 124.861 120.400 -0.140 0.000 2.708 110 D HA -0.180 4.432 4.640 -0.046 0.000 0.236 110 D C 1.025 177.275 176.300 -0.084 0.000 1.146 110 D CA 1.012 54.963 54.000 -0.083 0.000 0.662 110 D CB -0.497 40.279 40.800 -0.040 0.000 1.059 110 D HN 0.831 nan 8.370 nan 0.000 0.428 111 K N -2.791 117.549 120.400 -0.100 0.000 3.547 111 K HA -0.248 4.044 4.320 -0.046 0.000 0.309 111 K C 0.522 177.039 176.600 -0.137 0.000 1.324 111 K CA 1.103 57.331 56.287 -0.099 0.000 0.988 111 K CB -1.238 31.219 32.500 -0.072 0.000 1.261 111 K HN 0.525 nan 8.250 nan 0.000 0.444 112 K N 2.296 122.587 120.400 -0.182 0.000 2.322 112 K HA 0.150 4.443 4.320 -0.046 0.000 0.283 112 K C -0.346 176.042 176.600 -0.353 0.000 1.042 112 K CA 0.068 56.182 56.287 -0.287 0.000 0.958 112 K CB 0.542 32.828 32.500 -0.357 0.000 0.984 112 K HN -0.010 nan 8.250 nan 0.000 0.473 113 K N 3.298 123.488 120.400 -0.350 0.000 2.159 113 K HA 0.209 4.501 4.320 -0.046 0.000 0.266 113 K C -0.894 175.481 176.600 -0.375 0.000 0.975 113 K CA -0.584 55.520 56.287 -0.305 0.000 0.865 113 K CB 0.951 33.280 32.500 -0.285 0.000 1.087 113 K HN 0.383 nan 8.250 nan 0.000 0.446 114 Y N -0.158 120.041 120.300 -0.168 0.000 2.480 114 Y HA 0.227 4.749 4.550 -0.047 0.000 0.323 114 Y C 1.335 177.229 175.900 -0.010 0.000 1.267 114 Y CA -0.231 57.827 58.100 -0.070 0.000 1.336 114 Y CB 1.152 39.617 38.460 0.007 0.000 1.361 114 Y HN 0.722 nan 8.280 nan 0.000 0.518 115 A N 0.627 123.587 122.820 0.234 0.000 2.014 115 A HA 0.407 4.699 4.320 -0.046 0.000 0.218 115 A C 0.724 178.448 177.584 0.233 0.000 1.163 115 A CA 1.520 53.652 52.037 0.158 0.000 0.652 115 A CB -0.507 18.564 19.000 0.117 0.000 0.808 115 A HN 0.731 nan 8.150 nan 0.000 0.449 116 A N -1.635 121.375 122.820 0.317 0.000 2.564 116 A HA 0.665 4.957 4.320 -0.046 0.000 0.291 116 A C -1.064 176.786 177.584 0.443 0.000 1.102 116 A CA -0.258 52.031 52.037 0.420 0.000 0.660 116 A CB 0.735 20.034 19.000 0.498 0.000 1.283 116 A HN 0.211 nan 8.150 nan 0.000 0.430 117 E N -0.029 120.447 120.200 0.461 0.000 2.290 117 E HA 0.512 4.834 4.350 -0.046 0.000 0.274 117 E C -2.040 174.645 176.600 0.141 0.000 0.889 117 E CA -0.657 55.920 56.400 0.296 0.000 0.760 117 E CB 1.807 31.663 29.700 0.261 0.000 1.206 117 E HN 0.728 nan 8.360 nan 0.000 0.419 118 L N 4.616 125.837 121.223 -0.003 0.000 2.289 118 L HA 0.414 4.726 4.340 -0.046 0.000 0.285 118 L C -1.443 175.307 176.870 -0.201 0.000 1.049 118 L CA -0.074 54.554 54.840 -0.354 0.000 0.804 118 L CB 0.882 42.738 42.059 -0.339 0.000 1.195 118 L HN 0.623 nan 8.230 nan 0.000 0.428 119 H N 5.512 124.418 119.070 -0.273 0.000 2.587 119 H HA 0.467 4.994 4.556 -0.047 0.000 0.325 119 H C -1.009 174.190 175.328 -0.215 0.000 1.012 119 H CA -0.885 55.063 56.048 -0.168 0.000 1.213 119 H CB 1.308 31.015 29.762 -0.092 0.000 1.431 119 H HN 0.489 nan 8.280 nan 0.000 0.492 120 L N 4.563 125.816 121.223 0.049 0.000 2.255 120 L HA 0.247 4.559 4.340 -0.046 0.000 0.289 120 L C -0.365 176.528 176.870 0.038 0.000 1.046 120 L CA -0.659 54.205 54.840 0.040 0.000 0.816 120 L CB 0.952 43.073 42.059 0.102 0.000 1.197 120 L HN 0.364 nan 8.230 nan 0.000 0.427 121 V N 2.851 122.757 119.914 -0.013 0.000 2.432 121 V HA 0.330 4.422 4.120 -0.046 0.000 0.275 121 V C -0.339 175.755 176.094 0.001 0.000 1.043 121 V CA -0.564 61.785 62.300 0.080 0.000 0.925 121 V CB 0.712 32.650 31.823 0.191 0.000 0.985 121 V HN 0.623 nan 8.190 nan 0.000 0.466 122 H N 3.296 122.459 119.070 0.155 0.000 2.747 122 H HA 0.650 5.179 4.556 -0.044 0.000 0.371 122 H C -0.664 174.910 175.328 0.410 0.000 1.161 122 H CA -0.750 55.420 56.048 0.204 0.000 1.167 122 H CB 1.578 31.411 29.762 0.118 0.000 1.732 122 H HN 0.792 nan 8.280 nan 0.000 0.544 123 W N 1.048 122.587 121.300 0.398 0.000 2.761 123 W HA 0.431 5.062 4.660 -0.047 0.000 0.340 123 W C -0.738 175.816 176.519 0.059 0.000 1.072 123 W CA -0.901 56.618 57.345 0.290 0.000 1.215 123 W CB 1.037 30.688 29.460 0.319 0.000 1.420 123 W HN 0.449 nan 8.180 nan 0.000 0.519 124 N N 3.128 121.871 118.700 0.073 0.000 2.438 124 N HA 0.003 4.715 4.740 -0.046 0.000 0.267 124 N C 0.615 176.029 175.510 -0.160 0.000 1.222 124 N CA 0.546 53.275 53.050 -0.535 0.000 0.930 124 N CB 0.868 39.064 38.487 -0.484 0.000 1.083 124 N HN 0.539 nan 8.380 nan 0.000 0.476 128 Y N 1.991 122.344 120.300 0.089 0.000 2.490 128 Y HA 0.324 4.846 4.550 -0.047 0.000 0.281 128 Y C 1.919 177.882 175.900 0.104 0.000 1.174 128 Y CA 0.778 58.927 58.100 0.082 0.000 1.295 128 Y CB 0.464 38.946 38.460 0.038 0.000 1.062 128 Y HN 0.496 nan 8.280 nan 0.000 0.522 129 G N 0.587 109.574 108.800 0.311 0.000 2.609 129 G HA2 -0.373 3.559 3.960 -0.046 0.000 0.235 129 G HA3 -0.373 3.559 3.960 -0.046 0.000 0.235 129 G C -0.037 174.936 174.900 0.122 0.000 1.177 129 G CA 0.870 46.117 45.100 0.244 0.000 0.707 129 G HN 0.552 nan 8.290 nan 0.000 0.513 130 D N -2.336 117.921 120.400 -0.239 0.000 2.639 130 D HA 0.554 5.166 4.640 -0.046 0.000 0.271 130 D C 0.526 176.240 176.300 -0.978 0.000 1.254 130 D CA -0.260 53.280 54.000 -0.767 0.000 0.810 130 D CB -0.051 40.552 40.800 -0.327 0.000 1.351 130 D HN 0.231 nan 8.370 nan 0.000 0.427 131 F N 1.038 120.210 119.950 -1.297 0.000 2.069 131 F HA 0.062 4.563 4.527 -0.043 0.000 0.298 131 F C 2.245 177.816 175.800 -0.382 0.000 1.113 131 F CA 2.558 60.023 58.000 -0.892 0.000 1.214 131 F CB -0.528 38.064 39.000 -0.681 0.000 0.978 131 F HN 0.539 nan 8.300 nan 0.000 0.474 132 G N 0.129 108.790 108.800 -0.232 0.000 2.450 132 G HA2 -0.228 3.705 3.960 -0.046 0.000 0.220 132 G HA3 -0.228 3.705 3.960 -0.046 0.000 0.220 132 G C 1.724 176.474 174.900 -0.250 0.000 1.130 132 G CA 0.749 45.732 45.100 -0.195 0.000 0.760 132 G HN 0.199 nan 8.290 nan 0.000 0.557 133 K N 0.727 120.986 120.400 -0.235 0.000 2.137 133 K HA 0.244 4.537 4.320 -0.046 0.000 0.202 133 K C 2.853 179.287 176.600 -0.277 0.000 1.052 133 K CA 0.920 57.094 56.287 -0.189 0.000 0.961 133 K CB -0.787 31.666 32.500 -0.080 0.000 0.741 133 K HN 0.217 nan 8.250 nan 0.000 0.452 134 A N 1.608 124.279 122.820 -0.249 0.000 1.940 134 A HA -0.140 4.153 4.320 -0.046 0.000 0.219 134 A C 2.112 179.482 177.584 -0.356 0.000 1.176 134 A CA 2.009 53.917 52.037 -0.215 0.000 0.631 134 A CB -0.838 18.178 19.000 0.027 0.000 0.814 134 A HN 0.161 nan 8.150 nan 0.000 0.446 135 V N -3.390 116.252 119.914 -0.453 0.000 3.541 135 V HA 0.016 4.108 4.120 -0.046 0.000 0.272 135 V C 1.124 177.059 176.094 -0.265 0.000 1.215 135 V CA 1.323 63.395 62.300 -0.379 0.000 1.176 135 V CB -0.454 31.093 31.823 -0.460 0.000 0.854 135 V HN 0.457 nan 8.190 nan 0.000 0.496 136 Q N 0.314 119.944 119.800 -0.283 0.000 2.198 136 Q HA 0.356 4.668 4.340 -0.046 0.000 0.209 136 Q C -0.070 175.777 176.000 -0.256 0.000 0.848 136 Q CA 0.252 55.921 55.803 -0.223 0.000 0.974 136 Q CB 0.773 29.396 28.738 -0.193 0.000 1.115 136 Q HN 0.719 nan 8.270 nan 0.000 0.494 137 Q N 0.282 119.886 119.800 -0.327 0.000 2.365 137 Q HA 0.303 4.616 4.340 -0.046 0.000 0.269 137 Q C -1.885 174.023 176.000 -0.152 0.000 1.061 137 Q CA -1.890 53.721 55.803 -0.321 0.000 0.816 137 Q CB 1.964 30.261 28.738 -0.735 0.000 1.325 137 Q HN -0.110 nan 8.270 nan 0.000 0.446 138 P HA -0.140 nan 4.420 nan 0.000 0.220 138 P C 0.151 177.475 177.300 0.039 0.000 1.148 138 P CA 1.349 64.446 63.100 -0.005 0.000 0.803 138 P CB 0.366 32.075 31.700 0.015 0.000 0.782 139 D N -1.445 119.010 120.400 0.091 0.000 2.670 139 D HA 0.149 4.761 4.640 -0.046 0.000 0.255 139 D C 1.574 178.059 176.300 0.308 0.000 1.286 139 D CA -0.497 53.617 54.000 0.191 0.000 0.830 139 D CB -0.923 40.008 40.800 0.219 0.000 1.065 139 D HN 0.016 nan 8.370 nan 0.000 0.486 140 G N 0.229 109.134 108.800 0.175 0.000 2.421 140 G HA2 0.099 4.031 3.960 -0.046 0.000 0.217 140 G HA3 0.099 4.031 3.960 -0.046 0.000 0.217 140 G C 0.628 175.704 174.900 0.294 0.000 1.143 140 G CA 0.344 45.553 45.100 0.182 0.000 0.784 140 G HN 0.301 nan 8.290 nan 0.000 0.541 141 L N -0.441 120.932 121.223 0.250 0.000 2.354 141 L HA 0.744 5.056 4.340 -0.046 0.000 0.264 141 L C -0.664 176.270 176.870 0.108 0.000 1.008 141 L CA -1.169 53.833 54.840 0.269 0.000 0.819 141 L CB 2.492 44.607 42.059 0.092 0.000 1.339 141 L HN 0.032 nan 8.230 nan 0.000 0.420 142 A N 1.838 124.654 122.820 -0.007 0.000 2.343 142 A HA 0.775 5.067 4.320 -0.046 0.000 0.308 142 A C -1.143 176.263 177.584 -0.296 0.000 1.092 142 A CA -0.458 51.341 52.037 -0.397 0.000 0.751 142 A CB 1.614 20.087 19.000 -0.878 0.000 1.203 142 A HN 0.339 nan 8.150 nan 0.000 0.452 143 V N 3.200 122.785 119.914 -0.548 0.000 2.448 143 V HA 0.397 4.489 4.120 -0.046 0.000 0.295 143 V C -0.551 175.326 176.094 -0.361 0.000 1.025 143 V CA -0.558 61.423 62.300 -0.533 0.000 0.859 143 V CB 1.468 32.597 31.823 -1.158 0.000 0.988 143 V HN 0.825 nan 8.190 nan 0.000 0.431 144 L N 4.876 126.043 121.223 -0.094 0.000 2.265 144 L HA 0.789 5.101 4.340 -0.046 0.000 0.288 144 L C 0.558 177.482 176.870 0.090 0.000 1.058 144 L CA 0.514 55.339 54.840 -0.026 0.000 0.809 144 L CB 0.785 42.848 42.059 0.006 0.000 1.179 144 L HN 0.737 nan 8.230 nan 0.000 0.429 145 G N 6.187 115.076 108.800 0.149 0.000 2.415 145 G HA2 0.669 4.601 3.960 -0.046 0.000 0.327 145 G HA3 0.669 4.601 3.960 -0.046 0.000 0.327 145 G C -1.067 173.788 174.900 -0.075 0.000 1.182 145 G CA -0.453 44.779 45.100 0.220 0.000 0.924 145 G HN 0.583 nan 8.290 nan 0.000 0.470 146 I N 1.307 121.805 120.570 -0.119 0.000 2.499 146 I HA 0.334 4.476 4.170 -0.046 0.000 0.288 146 I C -0.899 175.109 176.117 -0.182 0.000 1.048 146 I CA -0.659 60.535 61.300 -0.177 0.000 1.062 146 I CB 2.161 40.130 38.000 -0.051 0.000 1.238 146 I HN 0.236 nan 8.210 nan 0.000 0.426 147 F N 5.737 125.658 119.950 -0.047 0.000 2.389 147 F HA 0.447 4.946 4.527 -0.047 0.000 0.337 147 F C -0.048 175.694 175.800 -0.097 0.000 1.112 147 F CA -0.429 57.462 58.000 -0.181 0.000 1.192 147 F CB 0.765 39.275 39.000 -0.816 0.000 1.185 147 F HN 0.157 nan 8.300 nan 0.000 0.552 148 L N 3.280 124.646 121.223 0.238 0.000 2.341 148 L HA 0.457 4.769 4.340 -0.046 0.000 0.278 148 L C -0.413 176.596 176.870 0.233 0.000 1.005 148 L CA -0.614 54.346 54.840 0.201 0.000 0.818 148 L CB 1.702 43.899 42.059 0.231 0.000 1.259 148 L HN 0.589 nan 8.230 nan 0.000 0.418 149 K N 1.958 122.474 120.400 0.192 0.000 2.267 149 K HA 0.789 5.082 4.320 -0.046 0.000 0.246 149 K C -1.158 175.503 176.600 0.102 0.000 0.954 149 K CA -0.953 55.462 56.287 0.214 0.000 0.824 149 K CB 1.979 34.624 32.500 0.243 0.000 1.167 149 K HN 0.153 nan 8.250 nan 0.000 0.431 150 V N 1.723 121.678 119.914 0.069 0.000 2.461 150 V HA 0.458 4.550 4.120 -0.046 0.000 0.275 150 V C 0.527 176.634 176.094 0.022 0.000 1.047 150 V CA 0.656 62.968 62.300 0.020 0.000 0.955 150 V CB 0.431 32.255 31.823 0.003 0.000 0.988 150 V HN 1.106 nan 8.190 nan 0.000 0.471 151 G N 3.554 112.361 108.800 0.011 0.000 3.218 151 G HA2 0.219 4.151 3.960 -0.046 0.000 0.143 151 G HA3 0.219 4.151 3.960 -0.046 0.000 0.143 151 G C -0.238 174.664 174.900 0.003 0.000 1.220 151 G CA -0.131 44.977 45.100 0.013 0.000 1.382 151 G HN 0.536 nan 8.290 nan 0.000 0.682 152 S N 0.847 116.552 115.700 0.009 0.000 2.592 152 S HA 0.609 5.051 4.470 -0.046 0.000 0.271 152 S C 0.697 175.298 174.600 0.003 0.000 1.326 152 S CA 0.188 58.391 58.200 0.006 0.000 1.024 152 S CB 1.246 64.453 63.200 0.011 0.000 0.921 152 S HN 1.104 nan 8.310 nan 0.000 0.527 153 A N 1.928 124.748 122.820 -0.001 0.000 2.425 153 A HA 0.388 4.680 4.320 -0.046 0.000 0.242 153 A C 0.166 177.760 177.584 0.017 0.000 1.077 153 A CA -0.057 51.980 52.037 -0.001 0.000 0.781 153 A CB 0.029 19.029 19.000 0.001 0.000 1.020 153 A HN 0.583 nan 8.150 nan 0.000 0.494 154 K N 2.603 123.019 120.400 0.027 0.000 2.334 154 K HA 0.456 4.749 4.320 -0.046 0.000 0.265 154 K C -2.213 174.430 176.600 0.071 0.000 1.039 154 K CA -2.214 54.106 56.287 0.054 0.000 0.920 154 K CB 1.213 33.759 32.500 0.077 0.000 1.160 154 K HN 0.278 nan 8.250 nan 0.000 0.451 155 P HA -0.156 nan 4.420 nan 0.000 0.214 155 P C 1.007 178.372 177.300 0.109 0.000 1.163 155 P CA 1.430 64.572 63.100 0.069 0.000 0.889 155 P CB 0.124 31.853 31.700 0.048 0.000 0.790 156 G N -0.697 108.173 108.800 0.117 0.000 2.501 156 G HA2 -0.216 3.716 3.960 -0.046 0.000 0.220 156 G HA3 -0.216 3.716 3.960 -0.046 0.000 0.220 156 G C 1.339 176.445 174.900 0.343 0.000 1.114 156 G CA 0.351 45.550 45.100 0.165 0.000 0.757 156 G HN 0.255 nan 8.290 nan 0.000 0.559 157 L N -0.404 120.994 121.223 0.292 0.000 2.477 157 L HA 0.313 4.625 4.340 -0.046 0.000 0.220 157 L C 2.500 179.537 176.870 0.278 0.000 1.106 157 L CA 1.033 56.080 54.840 0.345 0.000 0.851 157 L CB -0.055 42.141 42.059 0.229 0.000 0.994 157 L HN 0.191 nan 8.230 nan 0.000 0.462 158 Q N 0.268 120.193 119.800 0.209 0.000 2.152 158 Q HA -0.254 4.058 4.340 -0.046 0.000 0.206 158 Q C 2.097 178.208 176.000 0.185 0.000 0.985 158 Q CA 1.944 57.837 55.803 0.150 0.000 0.863 158 Q CB -0.082 28.716 28.738 0.100 0.000 0.904 158 Q HN 0.449 nan 8.270 nan 0.000 0.422 159 K N -1.219 119.356 120.400 0.292 0.000 2.147 159 K HA -0.096 4.197 4.320 -0.046 0.000 0.205 159 K C 1.839 178.635 176.600 0.327 0.000 1.049 159 K CA 1.235 57.722 56.287 0.335 0.000 0.936 159 K CB 0.060 32.830 32.500 0.450 0.000 0.722 159 K HN 0.080 nan 8.250 nan 0.000 0.446 160 V N 0.334 120.393 119.914 0.241 0.000 2.407 160 V HA -0.187 3.905 4.120 -0.046 0.000 0.245 160 V C 2.143 178.144 176.094 -0.156 0.000 1.041 160 V CA 1.233 63.495 62.300 -0.063 0.000 1.040 160 V CB -0.173 31.653 31.823 0.006 0.000 0.671 160 V HN 0.053 nan 8.190 nan 0.000 0.455 161 V N 0.429 120.331 119.914 -0.021 0.000 2.282 161 V HA -0.311 3.782 4.120 -0.046 0.000 0.249 161 V C 2.297 178.336 176.094 -0.091 0.000 1.057 161 V CA 2.353 64.624 62.300 -0.050 0.000 1.032 161 V CB -0.722 31.104 31.823 0.006 0.000 0.645 161 V HN 0.555 nan 8.190 nan 0.000 0.447 162 D N -0.619 119.763 120.400 -0.030 0.000 2.178 162 D HA -0.115 4.497 4.640 -0.046 0.000 0.201 162 D C 1.930 178.195 176.300 -0.058 0.000 0.980 162 D CA 1.184 55.171 54.000 -0.022 0.000 0.842 162 D CB -0.100 40.719 40.800 0.032 0.000 0.948 162 D HN 0.371 nan 8.370 nan 0.000 0.472 163 V N 0.633 120.485 119.914 -0.102 0.000 3.541 163 V HA -0.006 4.087 4.120 -0.046 0.000 0.267 163 V C 2.086 178.030 176.094 -0.249 0.000 1.213 163 V CA 0.301 62.514 62.300 -0.146 0.000 1.149 163 V CB -0.214 31.528 31.823 -0.135 0.000 0.822 163 V HN 0.147 nan 8.190 nan 0.000 0.462 164 L N -0.377 120.655 121.223 -0.318 0.000 2.081 164 L HA -0.197 4.115 4.340 -0.046 0.000 0.212 164 L C 2.344 179.075 176.870 -0.231 0.000 1.080 164 L CA 1.956 56.573 54.840 -0.372 0.000 0.754 164 L CB -0.785 41.018 42.059 -0.426 0.000 0.893 164 L HN 0.334 nan 8.230 nan 0.000 0.433 165 D N -0.144 120.160 120.400 -0.159 0.000 2.190 165 D HA -0.160 4.452 4.640 -0.046 0.000 0.200 165 D C 2.296 178.538 176.300 -0.097 0.000 0.992 165 D CA 1.772 55.708 54.000 -0.106 0.000 0.854 165 D CB 0.044 40.800 40.800 -0.074 0.000 0.936 165 D HN 0.394 nan 8.370 nan 0.000 0.462 166 S N 0.047 115.683 115.700 -0.106 0.000 2.561 166 S HA -0.049 4.393 4.470 -0.046 0.000 0.225 166 S C 1.478 176.020 174.600 -0.097 0.000 0.977 166 S CA -0.041 58.107 58.200 -0.087 0.000 0.926 166 S CB -0.410 62.746 63.200 -0.073 0.000 0.769 166 S HN 0.443 nan 8.310 nan 0.000 0.533 167 I N -2.712 117.778 120.570 -0.133 0.000 3.083 167 I HA 0.509 4.652 4.170 -0.046 0.000 0.336 167 I C 0.973 177.025 176.117 -0.108 0.000 1.497 167 I CA -0.761 60.465 61.300 -0.122 0.000 0.936 167 I CB 0.478 38.378 38.000 -0.166 0.000 1.671 167 I HN -0.079 nan 8.210 nan 0.000 0.535 168 K N 1.613 121.960 120.400 -0.089 0.000 2.103 168 K HA -0.071 4.221 4.320 -0.046 0.000 0.207 168 K C 0.876 177.450 176.600 -0.045 0.000 1.048 168 K CA 1.915 58.159 56.287 -0.071 0.000 0.930 168 K CB 0.083 32.551 32.500 -0.054 0.000 0.716 168 K HN 0.716 nan 8.250 nan 0.000 0.444 169 T N -1.657 112.875 114.554 -0.036 0.000 2.940 169 T HA 0.229 4.552 4.350 -0.046 0.000 0.288 169 T C -0.554 174.132 174.700 -0.023 0.000 1.033 169 T CA -1.085 61.003 62.100 -0.021 0.000 1.033 169 T CB 1.871 70.731 68.868 -0.014 0.000 1.079 169 T HN 0.080 nan 8.240 nan 0.000 0.496 170 K N 0.325 120.714 120.400 -0.019 0.000 2.511 170 K HA 0.304 4.596 4.320 -0.046 0.000 0.280 170 K C 1.385 177.966 176.600 -0.032 0.000 1.008 170 K CA 1.250 57.517 56.287 -0.034 0.000 1.050 170 K CB -0.640 31.830 32.500 -0.051 0.000 0.889 170 K HN 1.157 nan 8.250 nan 0.000 0.484 171 G N 3.190 111.970 108.800 -0.033 0.000 2.234 171 G HA2 -0.245 3.687 3.960 -0.046 0.000 0.235 171 G HA3 -0.245 3.687 3.960 -0.046 0.000 0.235 171 G C -0.246 174.638 174.900 -0.027 0.000 0.997 171 G CA -0.005 45.079 45.100 -0.026 0.000 0.623 171 G HN 0.605 nan 8.290 nan 0.000 0.514 172 K N 1.401 121.782 120.400 -0.032 0.000 2.270 172 K HA 0.523 4.816 4.320 -0.046 0.000 0.276 172 K C 0.370 176.942 176.600 -0.048 0.000 1.023 172 K CA 0.689 56.953 56.287 -0.039 0.000 0.955 172 K CB 1.202 33.674 32.500 -0.046 0.000 0.975 172 K HN 0.586 nan 8.250 nan 0.000 0.471 173 S N -0.065 115.606 115.700 -0.048 0.000 2.627 173 S HA 0.825 5.267 4.470 -0.046 0.000 0.283 173 S C -1.282 173.287 174.600 -0.053 0.000 1.127 173 S CA -1.060 57.107 58.200 -0.055 0.000 0.863 173 S CB 2.173 65.348 63.200 -0.043 0.000 1.121 173 S HN 0.654 nan 8.310 nan 0.000 0.479 174 A N 0.999 123.785 122.820 -0.056 0.000 2.520 174 A HA 0.678 4.971 4.320 -0.046 0.000 0.298 174 A C -1.246 176.348 177.584 0.017 0.000 1.051 174 A CA -0.816 51.205 52.037 -0.026 0.000 0.690 174 A CB 0.919 19.895 19.000 -0.040 0.000 1.281 174 A HN 0.792 nan 8.150 nan 0.000 0.402 175 D N 0.408 120.828 120.400 0.034 0.000 2.472 175 D HA 0.281 4.893 4.640 -0.046 0.000 0.237 175 D C -1.063 175.324 176.300 0.146 0.000 1.141 175 D CA 1.399 55.429 54.000 0.049 0.000 0.875 175 D CB 0.582 41.393 40.800 0.019 0.000 1.192 175 D HN 0.362 nan 8.370 nan 0.000 0.450 176 F N 1.597 121.493 119.950 -0.090 0.000 2.946 176 F HA 0.076 4.581 4.527 -0.035 0.000 0.375 176 F C -0.252 175.500 175.800 -0.081 0.000 1.320 176 F CA -0.509 57.434 58.000 -0.095 0.000 1.181 176 F CB 0.448 39.357 39.000 -0.152 0.000 2.051 176 F HN 0.107 nan 8.300 nan 0.000 0.622 177 T N -1.143 113.266 114.554 -0.242 0.000 2.934 177 T HA 0.380 4.702 4.350 -0.046 0.000 0.283 177 T C 0.380 174.944 174.700 -0.227 0.000 1.005 177 T CA -0.217 61.768 62.100 -0.193 0.000 1.041 177 T CB 1.341 70.151 68.868 -0.097 0.000 1.042 177 T HN 0.487 nan 8.240 nan 0.000 0.505 178 N N -1.266 117.358 118.700 -0.127 0.000 2.747 178 N HA -0.182 4.530 4.740 -0.046 0.000 0.249 178 N C -0.950 174.512 175.510 -0.079 0.000 1.107 178 N CA 0.542 53.542 53.050 -0.083 0.000 0.707 178 N CB -1.869 36.573 38.487 -0.076 0.000 1.054 178 N HN 0.664 nan 8.380 nan 0.000 0.555 179 F N 1.415 121.234 119.950 -0.218 0.000 2.394 179 F HA 0.395 4.899 4.527 -0.038 0.000 0.340 179 F C 0.186 176.056 175.800 0.117 0.000 1.105 179 F CA -0.949 56.988 58.000 -0.106 0.000 1.124 179 F CB 0.877 39.788 39.000 -0.148 0.000 1.145 179 F HN -0.038 nan 8.300 nan 0.000 0.505 180 D N 8.093 128.056 120.400 -0.729 0.000 2.392 180 D HA 0.296 4.908 4.640 -0.046 0.000 0.228 180 D C -1.861 174.143 176.300 -0.494 0.000 1.074 180 D CA -2.461 51.309 54.000 -0.384 0.000 0.838 180 D CB 1.813 42.461 40.800 -0.253 0.000 1.067 180 D HN 0.284 nan 8.370 nan 0.000 0.511 181 P HA -0.034 nan 4.420 nan 0.000 0.230 181 P C 1.024 178.373 177.300 0.082 0.000 1.158 181 P CA 0.320 63.473 63.100 0.088 0.000 0.769 181 P CB 0.439 32.128 31.700 -0.019 0.000 0.807 182 R N -0.125 120.423 120.500 0.080 0.000 2.193 182 R HA -0.021 4.291 4.340 -0.046 0.000 0.229 182 R C 2.415 178.730 176.300 0.025 0.000 1.110 182 R CA 1.322 57.477 56.100 0.090 0.000 0.988 182 R CB -1.022 29.314 30.300 0.060 0.000 0.871 182 R HN 0.241 nan 8.270 nan 0.000 0.458 183 G N 0.303 109.085 108.800 -0.030 0.000 2.848 183 G HA2 -0.086 3.846 3.960 -0.046 0.000 0.208 183 G HA3 -0.086 3.846 3.960 -0.046 0.000 0.208 183 G C 1.152 176.090 174.900 0.063 0.000 1.152 183 G CA 0.070 45.168 45.100 -0.003 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.531 184 L N 0.050 121.318 121.223 0.074 0.000 2.640 184 L HA 0.372 4.684 4.340 -0.046 0.000 0.230 184 L C 0.518 177.417 176.870 0.048 0.000 1.123 184 L CA -0.207 54.684 54.840 0.084 0.000 0.900 184 L CB 0.097 42.175 42.059 0.032 0.000 1.146 184 L HN 0.060 nan 8.230 nan 0.000 0.484 185 L N 1.710 122.956 121.223 0.038 0.000 2.350 185 L HA 0.329 4.641 4.340 -0.046 0.000 0.275 185 L C -1.784 175.091 176.870 0.008 0.000 1.099 185 L CA -1.800 53.048 54.840 0.014 0.000 0.808 185 L CB 0.374 42.432 42.059 -0.001 0.000 1.149 185 L HN -0.130 nan 8.230 nan 0.000 0.442 186 P HA 0.031 nan 4.420 nan 0.000 0.275 186 P C 0.154 177.442 177.300 -0.021 0.000 1.266 186 P CA -0.406 62.691 63.100 -0.006 0.000 0.793 186 P CB 1.020 32.712 31.700 -0.013 0.000 1.074 187 E N -0.093 120.092 120.200 -0.024 0.000 2.072 187 E HA -0.079 4.243 4.350 -0.046 0.000 0.191 187 E C 0.483 177.056 176.600 -0.045 0.000 0.985 187 E CA 0.655 57.036 56.400 -0.031 0.000 0.801 187 E CB 0.008 29.691 29.700 -0.028 0.000 0.750 187 E HN 0.360 nan 8.360 nan 0.000 0.452 188 S N -0.368 115.297 115.700 -0.059 0.000 2.541 188 S HA 0.300 4.742 4.470 -0.046 0.000 0.283 188 S C 0.420 174.977 174.600 -0.072 0.000 1.196 188 S CA -0.660 57.493 58.200 -0.079 0.000 1.062 188 S CB 1.036 64.162 63.200 -0.124 0.000 1.009 188 S HN 0.297 nan 8.310 nan 0.000 0.502 189 L N 2.793 123.984 121.223 -0.054 0.000 2.818 189 L HA 0.316 4.628 4.340 -0.046 0.000 0.243 189 L C -0.216 176.692 176.870 0.065 0.000 1.185 189 L CA -0.289 54.545 54.840 -0.011 0.000 0.988 189 L CB -0.053 41.997 42.059 -0.016 0.000 1.292 189 L HN 0.519 nan 8.230 nan 0.000 0.519 190 D N 1.234 121.597 120.400 -0.062 0.000 2.443 190 D HA 0.231 4.843 4.640 -0.046 0.000 0.239 190 D C -0.412 175.842 176.300 -0.076 0.000 1.136 190 D CA 0.722 54.636 54.000 -0.142 0.000 0.879 190 D CB 0.704 41.204 40.800 -0.500 0.000 1.195 190 D HN 0.133 nan 8.370 nan 0.000 0.443 191 Y N -1.432 118.847 120.300 -0.036 0.000 2.670 191 Y HA 0.618 5.141 4.550 -0.046 0.000 0.334 191 Y C -1.408 174.481 175.900 -0.019 0.000 1.185 191 Y CA -1.479 56.581 58.100 -0.066 0.000 1.053 191 Y CB 1.053 39.514 38.460 0.001 0.000 1.298 191 Y HN 0.220 nan 8.280 nan 0.000 0.459 192 W N 0.779 122.323 121.300 0.407 0.000 2.627 192 W HA 0.625 5.257 4.660 -0.048 0.000 0.339 192 W C -0.742 176.017 176.519 0.399 0.000 1.058 192 W CA -0.750 56.771 57.345 0.293 0.000 1.223 192 W CB 2.285 31.891 29.460 0.244 0.000 1.389 192 W HN 0.687 nan 8.180 nan 0.000 0.541 193 T N 2.748 117.649 114.554 0.579 0.000 2.912 193 T HA 0.660 4.982 4.350 -0.046 0.000 0.299 193 T C -1.683 173.275 174.700 0.430 0.000 1.052 193 T CA -0.222 62.140 62.100 0.437 0.000 0.996 193 T CB 1.326 70.407 68.868 0.354 0.000 1.070 193 T HN 0.319 nan 8.240 nan 0.000 0.465 194 Y N 2.196 122.629 120.300 0.222 0.000 2.641 194 Y HA 0.749 5.271 4.550 -0.047 0.000 0.333 194 Y C -3.287 172.740 175.900 0.212 0.000 1.174 194 Y CA -2.566 55.642 58.100 0.180 0.000 1.057 194 Y CB 0.736 39.284 38.460 0.147 0.000 1.322 194 Y HN 0.390 nan 8.280 nan 0.000 0.457 195 P HA 0.542 nan 4.420 nan 0.000 0.287 195 P C -0.383 176.994 177.300 0.128 0.000 1.281 195 P CA 0.397 63.533 63.100 0.060 0.000 0.781 195 P CB 1.751 33.518 31.700 0.112 0.000 0.903 196 G N 1.505 110.375 108.800 0.116 0.000 2.772 196 G HA2 0.635 4.567 3.960 -0.046 0.000 0.284 196 G HA3 0.635 4.567 3.960 -0.046 0.000 0.284 196 G C -1.099 173.976 174.900 0.292 0.000 1.217 196 G CA -0.390 44.889 45.100 0.298 0.000 0.831 196 G HN 0.629 nan 8.290 nan 0.000 0.523 197 S N -1.444 114.496 115.700 0.401 0.000 2.732 197 S HA 0.750 5.192 4.470 -0.046 0.000 0.293 197 S C -0.404 174.428 174.600 0.387 0.000 1.159 197 S CA -0.768 57.601 58.200 0.281 0.000 0.847 197 S CB 1.140 64.452 63.200 0.187 0.000 1.169 197 S HN 0.638 nan 8.310 nan 0.000 0.501 198 L N 1.353 122.695 121.223 0.198 0.000 2.467 198 L HA 0.251 4.563 4.340 -0.046 0.000 0.270 198 L C 1.803 178.805 176.870 0.221 0.000 1.205 198 L CA 0.162 55.127 54.840 0.207 0.000 0.828 198 L CB 0.641 42.740 42.059 0.067 0.000 1.101 198 L HN 1.103 nan 8.230 nan 0.000 0.479 199 T N -3.633 111.091 114.554 0.284 0.000 3.086 199 T HA 0.084 4.406 4.350 -0.046 0.000 0.250 199 T C 0.493 175.304 174.700 0.185 0.000 1.074 199 T CA 0.132 62.381 62.100 0.248 0.000 0.988 199 T CB -0.253 68.770 68.868 0.259 0.000 0.988 199 T HN 0.726 nan 8.240 nan 0.000 0.530 200 T N -0.819 113.700 114.554 -0.058 0.000 2.916 200 T HA 0.655 4.977 4.350 -0.046 0.000 0.292 200 T C -3.351 170.787 174.700 -0.936 0.000 1.055 200 T CA -2.481 59.264 62.100 -0.590 0.000 1.009 200 T CB 1.633 70.283 68.868 -0.364 0.000 1.118 200 T HN -0.220 nan 8.240 nan 0.000 0.497 201 P HA 0.130 nan 4.420 nan 0.000 0.265 201 P C -1.639 175.009 177.300 -1.086 0.000 1.187 201 P CA -1.043 60.966 63.100 -1.818 0.000 0.766 201 P CB 0.071 29.989 31.700 -2.970 0.000 0.820 202 P HA 0.047 nan 4.420 nan 0.000 0.253 202 P C 0.190 177.235 177.300 -0.426 0.000 1.281 202 P CA 0.274 62.970 63.100 -0.675 0.000 0.792 202 P CB -0.133 31.422 31.700 -0.242 0.000 1.193 203 L N -2.587 118.406 121.223 -0.383 0.000 3.839 203 L HA -0.211 4.101 4.340 -0.046 0.000 0.416 203 L C 0.447 177.286 176.870 -0.051 0.000 1.195 203 L CA 0.069 54.812 54.840 -0.162 0.000 0.946 203 L CB -2.279 39.703 42.059 -0.128 0.000 1.891 203 L HN 0.099 nan 8.230 nan 0.000 0.963 204 L N 0.760 121.947 121.223 -0.061 0.000 2.525 204 L HA -0.029 4.283 4.340 -0.046 0.000 0.278 204 L C 1.264 178.138 176.870 0.007 0.000 1.218 204 L CA 0.567 55.388 54.840 -0.032 0.000 0.878 204 L CB 0.118 42.136 42.059 -0.068 0.000 1.127 204 L HN 0.191 nan 8.230 nan 0.000 0.492 205 E N 2.393 122.602 120.200 0.015 0.000 2.280 205 E HA 0.124 4.446 4.350 -0.046 0.000 0.279 205 E C -0.080 176.534 176.600 0.022 0.000 1.325 205 E CA -0.294 56.134 56.400 0.046 0.000 1.486 205 E CB 0.112 29.845 29.700 0.056 0.000 1.466 205 E HN 0.651 nan 8.360 nan 0.000 0.473 206 C N 0.098 119.397 119.300 -0.001 0.000 3.125 206 C HA 0.254 4.686 4.460 -0.046 0.000 0.284 206 C C 0.754 175.731 174.990 -0.021 0.000 1.386 206 C CA -0.640 58.364 59.018 -0.023 0.000 1.763 206 C CB -0.812 26.885 27.740 -0.072 0.000 2.377 206 C HN 0.199 nan 8.230 nan 0.000 0.620 207 V N 1.714 121.605 119.914 -0.039 0.000 2.472 207 V HA 0.369 4.462 4.120 -0.046 0.000 0.290 207 V C 0.219 176.204 176.094 -0.182 0.000 1.037 207 V CA 0.375 62.572 62.300 -0.172 0.000 0.908 207 V CB 1.523 33.129 31.823 -0.362 0.000 0.985 207 V HN 0.358 nan 8.190 nan 0.000 0.454 208 T N 4.529 118.937 114.554 -0.244 0.000 2.738 208 T HA 0.297 4.619 4.350 -0.046 0.000 0.298 208 T C -0.526 173.959 174.700 -0.358 0.000 0.962 208 T CA -0.025 61.938 62.100 -0.228 0.000 0.972 208 T CB 0.085 68.829 68.868 -0.206 0.000 0.928 208 T HN 0.579 nan 8.240 nan 0.000 0.474 209 W N 3.526 124.600 121.300 -0.376 0.000 2.315 209 W HA 0.579 5.208 4.660 -0.050 0.000 0.316 209 W C -0.021 176.365 176.519 -0.222 0.000 1.211 209 W CA -0.748 56.380 57.345 -0.362 0.000 1.201 209 W CB 0.631 29.717 29.460 -0.623 0.000 1.184 209 W HN 0.454 nan 8.180 nan 0.000 0.544 210 I N 4.598 125.213 120.570 0.075 0.000 2.493 210 I HA 0.193 4.335 4.170 -0.046 0.000 0.279 210 I C -0.893 175.299 176.117 0.124 0.000 1.045 210 I CA -0.851 60.460 61.300 0.018 0.000 1.106 210 I CB 0.946 38.780 38.000 -0.278 0.000 1.216 210 I HN -0.092 nan 8.210 nan 0.000 0.459 211 V N 6.910 126.976 119.914 0.253 0.000 2.347 211 V HA 0.387 4.479 4.120 -0.046 0.000 0.280 211 V C 0.333 176.585 176.094 0.264 0.000 1.021 211 V CA -0.586 61.833 62.300 0.199 0.000 0.847 211 V CB 1.533 33.467 31.823 0.185 0.000 0.990 211 V HN 0.486 nan 8.190 nan 0.000 0.444 212 L N 4.286 125.560 121.223 0.086 0.000 2.397 212 L HA 0.319 4.632 4.340 -0.046 0.000 0.271 212 L C 1.659 178.581 176.870 0.087 0.000 1.148 212 L CA -0.142 54.731 54.840 0.054 0.000 0.825 212 L CB 0.497 42.552 42.059 -0.007 0.000 1.117 212 L HN 0.685 nan 8.230 nan 0.000 0.456 213 K N 2.079 122.402 120.400 -0.128 0.000 2.097 213 K HA -0.076 4.216 4.320 -0.046 0.000 0.205 213 K C 0.663 177.263 176.600 0.000 0.000 1.050 213 K CA 1.022 57.169 56.287 -0.234 0.000 0.938 213 K CB 0.252 32.290 32.500 -0.770 0.000 0.718 213 K HN 0.618 nan 8.250 nan 0.000 0.442 214 E N 1.925 122.089 120.200 -0.060 0.000 2.194 214 E HA 0.171 4.493 4.350 -0.046 0.000 0.284 214 E C -2.429 174.190 176.600 0.031 0.000 1.035 214 E CA -2.774 53.616 56.400 -0.017 0.000 0.836 214 E CB 1.166 30.828 29.700 -0.063 0.000 1.070 214 E HN 0.127 nan 8.360 nan 0.000 0.401 215 P HA 0.191 nan 4.420 nan 0.000 0.276 215 P C -0.411 176.915 177.300 0.042 0.000 1.252 215 P CA -0.279 62.837 63.100 0.026 0.000 0.802 215 P CB 0.576 32.243 31.700 -0.056 0.000 1.035 216 I N -2.591 118.014 120.570 0.059 0.000 2.577 216 I HA 0.573 4.715 4.170 -0.046 0.000 0.305 216 I C -0.268 175.893 176.117 0.075 0.000 0.986 216 I CA -0.620 60.718 61.300 0.064 0.000 1.189 216 I CB 1.720 39.765 38.000 0.075 0.000 1.355 216 I HN 0.033 nan 8.210 nan 0.000 0.476 217 S N 3.405 119.141 115.700 0.060 0.000 2.541 217 S HA 0.676 5.118 4.470 -0.046 0.000 0.283 217 S C -0.225 174.398 174.600 0.037 0.000 1.196 217 S CA -0.648 57.584 58.200 0.053 0.000 1.062 217 S CB 1.688 64.911 63.200 0.039 0.000 1.009 217 S HN 0.636 nan 8.310 nan 0.000 0.502 218 V N 0.516 120.438 119.914 0.014 0.000 3.040 218 V HA 0.888 4.980 4.120 -0.046 0.000 0.312 218 V C -0.038 176.027 176.094 -0.049 0.000 1.115 218 V CA -1.097 61.183 62.300 -0.033 0.000 0.998 218 V CB 1.607 33.374 31.823 -0.093 0.000 1.042 218 V HN 0.854 nan 8.190 nan 0.000 0.433 219 S N 0.909 116.568 115.700 -0.068 0.000 2.652 219 S HA 0.366 4.808 4.470 -0.046 0.000 0.270 219 S C 1.310 175.853 174.600 -0.096 0.000 1.243 219 S CA 0.311 58.475 58.200 -0.061 0.000 0.999 219 S CB 1.312 64.484 63.200 -0.046 0.000 0.973 219 S HN 1.377 nan 8.310 nan 0.000 0.544 220 S N 0.556 116.214 115.700 -0.069 0.000 2.383 220 S HA -0.162 4.281 4.470 -0.046 0.000 0.229 220 S C 1.498 176.040 174.600 -0.096 0.000 1.030 220 S CA 1.794 59.950 58.200 -0.073 0.000 1.002 220 S CB -0.791 62.384 63.200 -0.041 0.000 0.829 220 S HN 0.788 nan 8.310 nan 0.000 0.467 221 E N 0.985 121.135 120.200 -0.083 0.000 2.152 221 E HA -0.057 4.266 4.350 -0.046 0.000 0.192 221 E C 2.328 178.852 176.600 -0.127 0.000 0.983 221 E CA 0.967 57.318 56.400 -0.083 0.000 0.818 221 E CB -0.208 29.459 29.700 -0.057 0.000 0.758 221 E HN 0.630 nan 8.360 nan 0.000 0.467 222 Q N 0.049 119.752 119.800 -0.162 0.000 2.046 222 Q HA -0.113 4.199 4.340 -0.046 0.000 0.200 222 Q C 2.260 177.984 176.000 -0.461 0.000 0.975 222 Q CA 1.568 57.224 55.803 -0.245 0.000 0.836 222 Q CB -0.081 28.523 28.738 -0.224 0.000 0.896 222 Q HN 0.189 nan 8.270 nan 0.000 0.428 223 V N 1.320 120.941 119.914 -0.488 0.000 2.343 223 V HA -0.272 3.820 4.120 -0.046 0.000 0.247 223 V C 2.262 178.131 176.094 -0.375 0.000 1.051 223 V CA 1.517 63.441 62.300 -0.627 0.000 1.036 223 V CB -0.666 30.947 31.823 -0.350 0.000 0.654 223 V HN 0.344 nan 8.190 nan 0.000 0.451 224 L N -0.396 120.706 121.223 -0.202 0.000 2.081 224 L HA -0.268 4.045 4.340 -0.046 0.000 0.212 224 L C 2.635 179.458 176.870 -0.079 0.000 1.080 224 L CA 1.865 56.647 54.840 -0.098 0.000 0.754 224 L CB -0.537 41.482 42.059 -0.066 0.000 0.893 224 L HN 0.326 nan 8.230 nan 0.000 0.433 225 K N -1.153 119.185 120.400 -0.103 0.000 2.217 225 K HA -0.115 4.177 4.320 -0.046 0.000 0.202 225 K C 2.003 178.591 176.600 -0.020 0.000 1.051 225 K CA 0.890 57.143 56.287 -0.057 0.000 0.952 225 K CB -0.092 32.371 32.500 -0.061 0.000 0.736 225 K HN 0.088 nan 8.250 nan 0.000 0.453 226 F N 1.598 121.311 119.950 -0.396 0.000 2.171 226 F HA -0.104 4.403 4.527 -0.034 0.000 0.300 226 F C 1.899 177.480 175.800 -0.364 0.000 1.090 226 F CA 1.127 58.726 58.000 -0.668 0.000 1.293 226 F CB -0.518 37.697 39.000 -1.308 0.000 1.013 226 F HN -0.068 nan 8.300 nan 0.000 0.486 227 R N 0.302 120.824 120.500 0.037 0.000 2.357 227 R HA -0.071 4.241 4.340 -0.046 0.000 0.202 227 R C 1.465 177.835 176.300 0.117 0.000 1.047 227 R CA 0.509 56.729 56.100 0.200 0.000 1.034 227 R CB -0.219 30.180 30.300 0.164 0.000 0.875 227 R HN 0.317 nan 8.270 nan 0.000 0.473 228 K N 0.188 120.616 120.400 0.046 0.000 2.367 228 K HA 0.150 4.442 4.320 -0.046 0.000 0.194 228 K C 0.486 177.084 176.600 -0.003 0.000 1.027 228 K CA 0.015 56.309 56.287 0.012 0.000 1.075 228 K CB 0.417 32.908 32.500 -0.016 0.000 0.845 228 K HN 0.066 nan 8.250 nan 0.000 0.529 229 L N 1.381 122.610 121.223 0.011 0.000 2.474 229 L HA 0.038 4.350 4.340 -0.046 0.000 0.259 229 L C 0.122 176.969 176.870 -0.037 0.000 1.232 229 L CA 0.087 54.922 54.840 -0.007 0.000 0.821 229 L CB 0.257 42.343 42.059 0.044 0.000 1.108 229 L HN 0.121 nan 8.230 nan 0.000 0.495 230 N N -0.625 118.045 118.700 -0.050 0.000 2.269 230 N HA 0.276 4.988 4.740 -0.046 0.000 0.304 230 N C -0.121 175.366 175.510 -0.038 0.000 1.072 230 N CA -0.692 52.328 53.050 -0.050 0.000 0.802 230 N CB 1.740 40.227 38.487 0.000 0.000 1.348 230 N HN 0.345 nan 8.380 nan 0.000 0.484 231 F N 0.532 120.492 119.950 0.016 0.000 2.234 231 F HA -0.026 4.451 4.527 -0.084 0.000 0.296 231 F C 1.666 177.423 175.800 -0.071 0.000 1.089 231 F CA 0.266 58.242 58.000 -0.039 0.000 1.343 231 F CB -0.214 38.773 39.000 -0.022 0.000 1.040 231 F HN 0.495 nan 8.300 nan 0.000 0.498 232 N N 0.851 119.646 118.700 0.158 0.000 2.399 232 N HA 0.156 4.868 4.740 -0.046 0.000 0.250 232 N C 0.414 175.942 175.510 0.029 0.000 1.272 232 N CA 0.344 53.437 53.050 0.072 0.000 0.928 232 N CB 0.701 39.230 38.487 0.069 0.000 1.158 232 N HN 0.109 nan 8.380 nan 0.000 0.463 233 G N -0.697 108.111 108.800 0.013 0.000 2.528 233 G HA2 0.157 4.089 3.960 -0.046 0.000 0.289 233 G HA3 0.157 4.089 3.960 -0.046 0.000 0.289 233 G C -0.470 174.432 174.900 0.004 0.000 1.192 233 G CA -0.594 44.505 45.100 -0.000 0.000 0.921 233 G HN 0.752 nan 8.290 nan 0.000 0.512 234 E N -0.681 119.517 120.200 -0.002 0.000 2.413 234 E HA 0.334 4.656 4.350 -0.046 0.000 0.263 234 E C 1.373 177.974 176.600 0.001 0.000 1.015 234 E CA 0.986 57.385 56.400 -0.002 0.000 0.916 234 E CB 0.139 29.835 29.700 -0.007 0.000 0.947 234 E HN 1.043 nan 8.360 nan 0.000 0.440 235 G N 3.258 112.060 108.800 0.003 0.000 2.162 235 G HA2 -0.307 3.625 3.960 -0.046 0.000 0.260 235 G HA3 -0.307 3.625 3.960 -0.046 0.000 0.260 235 G C -0.139 174.765 174.900 0.008 0.000 0.976 235 G CA 0.621 45.723 45.100 0.004 0.000 0.655 235 G HN 0.580 nan 8.290 nan 0.000 0.533 236 E N 0.450 120.657 120.200 0.012 0.000 2.222 236 E HA 0.518 4.840 4.350 -0.046 0.000 0.267 236 E C -2.462 174.152 176.600 0.023 0.000 0.963 236 E CA -2.249 54.161 56.400 0.017 0.000 0.837 236 E CB 1.274 30.986 29.700 0.020 0.000 1.183 236 E HN 0.107 nan 8.360 nan 0.000 0.403 237 P HA -0.045 nan 4.420 nan 0.000 0.266 237 P C -0.821 176.507 177.300 0.045 0.000 1.195 237 P CA 0.107 63.226 63.100 0.032 0.000 0.768 237 P CB 0.420 32.139 31.700 0.031 0.000 0.838 238 E N 2.444 122.671 120.200 0.045 0.000 2.324 238 E HA 0.050 4.372 4.350 -0.046 0.000 0.271 238 E C -0.641 176.006 176.600 0.079 0.000 1.028 238 E CA -0.184 56.249 56.400 0.054 0.000 0.890 238 E CB 0.296 30.020 29.700 0.040 0.000 1.004 238 E HN 0.384 nan 8.360 nan 0.000 0.431 239 E N 5.130 125.396 120.200 0.110 0.000 2.235 239 E HA 0.246 4.568 4.350 -0.046 0.000 0.252 239 E C -0.596 176.096 176.600 0.153 0.000 0.886 239 E CA -0.448 56.057 56.400 0.175 0.000 0.767 239 E CB 1.227 31.086 29.700 0.266 0.000 1.205 239 E HN 0.439 nan 8.360 nan 0.000 0.421 240 L N 2.702 123.981 121.223 0.093 0.000 2.485 240 L HA 0.134 4.447 4.340 -0.046 0.000 0.275 240 L C 0.635 177.363 176.870 -0.238 0.000 1.207 240 L CA 0.134 54.970 54.840 -0.006 0.000 0.855 240 L CB 0.306 42.393 42.059 0.047 0.000 1.114 240 L HN 0.575 nan 8.230 nan 0.000 0.485 241 M N 5.712 125.039 119.600 -0.455 0.000 2.557 241 M HA 0.320 4.772 4.480 -0.046 0.000 0.328 241 M C -0.814 175.291 176.300 -0.325 0.000 1.423 241 M CA -0.318 54.359 55.300 -1.037 0.000 1.418 241 M CB -0.160 32.063 32.600 -0.629 0.000 1.381 241 M HN 0.457 nan 8.290 nan 0.000 0.467 242 V N 0.741 120.482 119.914 -0.289 0.000 3.114 242 V HA 0.568 4.660 4.120 -0.046 0.000 0.308 242 V C -0.422 175.665 176.094 -0.010 0.000 1.168 242 V CA -0.980 61.304 62.300 -0.027 0.000 1.015 242 V CB 1.935 33.859 31.823 0.169 0.000 1.050 242 V HN 0.716 nan 8.190 nan 0.000 0.433 243 D N 2.310 122.728 120.400 0.029 0.000 2.705 243 D HA -0.149 4.463 4.640 -0.046 0.000 0.240 243 D C 0.182 176.299 176.300 -0.305 0.000 1.137 243 D CA 1.384 55.447 54.000 0.105 0.000 0.677 243 D CB -0.904 39.963 40.800 0.111 0.000 1.049 243 D HN 1.061 nan 8.370 nan 0.000 0.427 244 N N 0.358 118.794 118.700 -0.440 0.000 2.758 244 N HA 0.090 4.802 4.740 -0.046 0.000 0.293 244 N C -0.098 175.093 175.510 -0.532 0.000 1.273 244 N CA -0.612 51.763 53.050 -1.124 0.000 1.022 244 N CB -0.381 37.652 38.487 -0.757 0.000 1.334 244 N HN 0.436 nan 8.380 nan 0.000 0.519 245 W N -0.606 120.557 121.300 -0.229 0.000 2.761 245 W HA 0.555 5.187 4.660 -0.048 0.000 0.340 245 W C -0.579 176.085 176.519 0.242 0.000 1.072 245 W CA -1.070 56.335 57.345 0.101 0.000 1.215 245 W CB 0.822 30.331 29.460 0.082 0.000 1.420 245 W HN -0.150 nan 8.180 nan 0.000 0.519 246 R N 3.408 124.154 120.500 0.409 0.000 2.312 246 R HA 0.393 4.706 4.340 -0.046 0.000 0.311 246 R C -2.149 174.305 176.300 0.257 0.000 1.004 246 R CA -1.574 54.639 56.100 0.188 0.000 0.902 246 R CB 1.332 31.744 30.300 0.187 0.000 1.073 246 R HN 0.124 nan 8.270 nan 0.000 0.457 247 P HA 0.041 nan 4.420 nan 0.000 0.272 247 P C -0.987 176.354 177.300 0.070 0.000 1.240 247 P CA -0.294 62.937 63.100 0.218 0.000 0.791 247 P CB 0.549 32.309 31.700 0.100 0.000 0.978 248 A N 2.166 125.012 122.820 0.043 0.000 2.540 248 A HA 0.115 4.407 4.320 -0.046 0.000 0.239 248 A C 0.384 177.939 177.584 -0.048 0.000 1.061 248 A CA 0.222 52.234 52.037 -0.042 0.000 0.758 248 A CB -0.474 18.494 19.000 -0.053 0.000 0.991 248 A HN 0.432 nan 8.150 nan 0.000 0.502 249 Q N 1.618 121.378 119.800 -0.067 0.000 2.248 249 Q HA 0.481 4.793 4.340 -0.046 0.000 0.263 249 Q C -2.455 173.512 176.000 -0.055 0.000 1.007 249 Q CA -2.064 53.711 55.803 -0.048 0.000 0.877 249 Q CB 0.845 29.569 28.738 -0.024 0.000 1.315 249 Q HN 0.603 nan 8.270 nan 0.000 0.454 250 P HA -0.010 nan 4.420 nan 0.000 0.268 250 P C 0.562 177.840 177.300 -0.037 0.000 1.204 250 P CA -0.153 62.923 63.100 -0.040 0.000 0.768 250 P CB 0.776 32.460 31.700 -0.027 0.000 0.842 251 L N 3.518 124.708 121.223 -0.054 0.000 2.141 251 L HA -0.138 4.174 4.340 -0.046 0.000 0.209 251 L C 1.421 178.284 176.870 -0.012 0.000 1.094 251 L CA 1.633 56.440 54.840 -0.056 0.000 0.763 251 L CB -0.845 41.161 42.059 -0.088 0.000 0.908 251 L HN 0.535 nan 8.230 nan 0.000 0.437 252 K N -1.153 119.241 120.400 -0.009 0.000 1.844 252 K HA -0.390 3.902 4.320 -0.046 0.000 0.160 252 K C 0.522 177.129 176.600 0.012 0.000 1.448 252 K CA 1.770 58.060 56.287 0.005 0.000 0.446 252 K CB -1.292 31.218 32.500 0.017 0.000 0.635 252 K HN 0.306 nan 8.250 nan 0.000 0.848 253 N N 1.758 120.473 118.700 0.025 0.000 3.091 253 N HA 0.066 4.778 4.740 -0.046 0.000 0.301 253 N C -0.940 174.595 175.510 0.043 0.000 1.325 253 N CA -0.007 53.060 53.050 0.029 0.000 1.143 253 N CB 0.166 38.670 38.487 0.029 0.000 1.450 253 N HN 0.134 nan 8.380 nan 0.000 0.542 254 R N 0.229 120.754 120.500 0.042 0.000 2.795 254 R HA 0.284 4.596 4.340 -0.046 0.000 0.275 254 R C -0.931 175.399 176.300 0.050 0.000 0.981 254 R CA -0.835 55.306 56.100 0.069 0.000 0.917 254 R CB 1.952 32.320 30.300 0.112 0.000 1.202 254 R HN 0.238 nan 8.270 nan 0.000 0.469 255 Q N 2.703 122.548 119.800 0.074 0.000 2.337 255 Q HA 0.454 4.766 4.340 -0.046 0.000 0.266 255 Q C -1.200 174.859 176.000 0.099 0.000 1.023 255 Q CA -0.576 55.263 55.803 0.061 0.000 0.829 255 Q CB 1.447 30.217 28.738 0.053 0.000 1.306 255 Q HN 0.551 nan 8.270 nan 0.000 0.449 256 I N 3.704 124.314 120.570 0.066 0.000 2.331 256 I HA 0.315 4.457 4.170 -0.046 0.000 0.292 256 I C -0.212 175.987 176.117 0.137 0.000 0.998 256 I CA -0.583 60.787 61.300 0.117 0.000 1.267 256 I CB 1.231 39.236 38.000 0.009 0.000 1.386 256 I HN 0.563 nan 8.210 nan 0.000 0.476 257 K N 5.132 125.644 120.400 0.186 0.000 2.123 257 K HA 0.805 5.097 4.320 -0.046 0.000 0.259 257 K C -0.642 176.049 176.600 0.150 0.000 0.960 257 K CA -0.741 55.619 56.287 0.121 0.000 0.872 257 K CB 2.042 34.587 32.500 0.077 0.000 1.079 257 K HN 0.644 nan 8.250 nan 0.000 0.440 258 A N 0.681 123.498 122.820 -0.005 0.000 2.342 258 A HA 0.296 4.588 4.320 -0.046 0.000 0.323 258 A C 0.574 177.947 177.584 -0.350 0.000 1.125 258 A CA -0.690 51.195 52.037 -0.254 0.000 0.785 258 A CB 1.038 19.753 19.000 -0.476 0.000 1.221 258 A HN 0.769 nan 8.150 nan 0.000 0.463 259 S N 0.734 116.119 115.700 -0.526 0.000 2.593 259 S HA 0.350 4.793 4.470 -0.046 0.000 0.217 259 S C 0.169 174.782 174.600 0.020 0.000 0.966 259 S CA 0.342 58.281 58.200 -0.434 0.000 0.914 259 S CB -0.786 61.801 63.200 -1.022 0.000 0.776 259 S HN 1.200 nan 8.310 nan 0.000 0.523 260 F N 0.310 120.242 119.950 -0.029 0.000 2.692 260 F HA 0.888 5.386 4.527 -0.047 0.000 0.320 260 F C -0.816 174.873 175.800 -0.186 0.000 1.123 260 F CA -1.486 56.458 58.000 -0.093 0.000 0.961 260 F CB 1.051 39.925 39.000 -0.210 0.000 1.383 260 F HN 0.020 nan 8.300 nan 0.000 0.483 261 K N 0.000 120.228 120.400 -0.287 0.000 2.780 261 K HA 0.000 4.292 4.320 -0.046 0.000 0.191 261 K CA 0.000 56.086 56.287 -0.334 0.000 0.838 261 K CB 0.000 32.138 32.500 -0.604 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543