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 1r24_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQITSS LSVSLGDRVI IScRASQDIG NFLNWYQQKP DGSLKLLIYY DATA SEQUENCE TSRLQSGVPS RFSGWGSGTD YSLTISNLEE EDIATFFcQQ GKTLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIV 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.004 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 2 I N 0.835 121.410 120.570 0.008 0.000 2.779 2 I HA 0.189 4.359 4.170 0.000 0.000 0.285 2 I C 0.268 176.403 176.117 0.029 0.000 1.134 2 I CA 0.571 61.885 61.300 0.024 0.000 1.398 2 I CB 0.368 38.383 38.000 0.024 0.000 1.404 2 I HN 0.077 nan 8.210 nan 0.000 0.587 3 Q N 4.414 124.240 119.800 0.042 0.000 2.309 3 Q HA 0.441 4.781 4.340 0.000 0.000 0.270 3 Q C -1.105 174.934 176.000 0.066 0.000 1.023 3 Q CA -0.914 54.920 55.803 0.050 0.000 0.758 3 Q CB 1.851 30.618 28.738 0.048 0.000 1.247 3 Q HN 0.407 nan 8.270 nan 0.000 0.455 4 M N 2.030 121.670 119.600 0.066 0.000 2.227 4 M HA 0.149 4.629 4.480 0.000 0.000 0.349 4 M C -0.667 175.697 176.300 0.106 0.000 1.443 4 M CA 0.633 55.978 55.300 0.077 0.000 1.110 4 M CB 0.640 33.280 32.600 0.066 0.000 1.773 4 M HN 0.391 nan 8.290 nan 0.000 0.463 5 T N 5.051 119.680 114.554 0.124 0.000 2.815 5 T HA 0.420 4.770 4.350 0.000 0.000 0.289 5 T C -0.447 174.346 174.700 0.156 0.000 1.000 5 T CA -0.771 61.407 62.100 0.129 0.000 0.958 5 T CB 0.634 69.567 68.868 0.108 0.000 0.944 5 T HN 0.506 nan 8.240 nan 0.000 0.442 6 Q N 3.538 123.438 119.800 0.167 0.000 2.390 6 Q HA 0.392 4.732 4.340 0.000 0.000 0.249 6 Q C 0.034 176.117 176.000 0.138 0.000 0.996 6 Q CA -0.809 55.104 55.803 0.184 0.000 0.899 6 Q CB 0.947 29.816 28.738 0.218 0.000 1.216 6 Q HN 0.625 nan 8.270 nan 0.000 0.465 7 I N -0.207 120.433 120.570 0.117 0.000 2.353 7 I HA 0.617 4.787 4.170 0.000 0.000 0.293 7 I C -0.661 175.508 176.117 0.085 0.000 0.992 7 I CA -0.167 61.186 61.300 0.088 0.000 1.268 7 I CB 0.892 38.936 38.000 0.073 0.000 1.387 7 I HN 0.546 nan 8.210 nan 0.000 0.478 8 T N 3.917 118.514 114.554 0.072 0.000 0.563 8 T HA 0.011 4.361 4.350 0.000 0.000 0.773 8 T C 0.330 175.074 174.700 0.073 0.000 0.992 8 T CA 0.131 62.270 62.100 0.065 0.000 4.068 8 T CB -1.219 67.690 68.868 0.068 0.000 2.299 8 T HN 1.143 nan 8.240 nan 0.000 0.398 9 S N 0.182 115.917 115.700 0.058 0.000 3.330 9 S HA 0.511 4.981 4.470 0.000 0.000 0.259 9 S C 0.636 175.262 174.600 0.044 0.000 1.095 9 S CA 0.330 58.561 58.200 0.053 0.000 0.841 9 S CB 0.825 64.052 63.200 0.044 0.000 0.890 9 S HN 0.802 nan 8.310 nan 0.000 0.446 10 S N 1.084 116.805 115.700 0.035 0.000 2.593 10 S HA 0.876 5.346 4.470 0.000 0.000 0.297 10 S C -1.504 173.123 174.600 0.045 0.000 1.112 10 S CA -0.485 57.736 58.200 0.036 0.000 1.043 10 S CB 1.394 64.601 63.200 0.011 0.000 1.054 10 S HN 0.623 nan 8.310 nan 0.000 0.516 11 L N 2.504 123.762 121.223 0.058 0.000 2.735 11 L HA 0.544 4.884 4.340 0.000 0.000 0.258 11 L C -1.415 175.496 176.870 0.069 0.000 0.920 11 L CA 0.125 54.998 54.840 0.055 0.000 0.958 11 L CB 1.645 43.738 42.059 0.056 0.000 1.499 11 L HN 0.569 nan 8.230 nan 0.000 0.441 12 S N 2.660 118.401 115.700 0.069 0.000 2.532 12 S HA 0.921 5.391 4.470 0.000 0.000 0.299 12 S C -1.404 173.235 174.600 0.065 0.000 1.105 12 S CA -0.385 57.867 58.200 0.087 0.000 1.018 12 S CB 1.996 65.271 63.200 0.126 0.000 1.021 12 S HN 0.801 nan 8.310 nan 0.000 0.483 13 V N 2.908 122.856 119.914 0.056 0.000 3.078 13 V HA 0.751 4.871 4.120 0.000 0.000 0.311 13 V C -0.182 175.926 176.094 0.024 0.000 1.138 13 V CA -0.340 61.979 62.300 0.031 0.000 1.007 13 V CB 2.390 34.222 31.823 0.015 0.000 1.045 13 V HN 0.850 nan 8.190 nan 0.000 0.432 14 S N 3.143 118.849 115.700 0.010 0.000 2.671 14 S HA 0.654 5.124 4.470 0.000 0.000 0.272 14 S C -0.279 174.316 174.600 -0.008 0.000 1.174 14 S CA -0.366 57.835 58.200 0.002 0.000 1.004 14 S CB 1.229 64.428 63.200 -0.001 0.000 1.077 14 S HN 0.675 nan 8.310 nan 0.000 0.553 15 L N 0.417 121.631 121.223 -0.015 0.000 2.468 15 L HA 0.564 4.904 4.340 0.000 0.000 0.254 15 L C 1.492 178.349 176.870 -0.022 0.000 1.171 15 L CA 1.521 56.351 54.840 -0.017 0.000 0.809 15 L CB 0.190 42.238 42.059 -0.018 0.000 1.155 15 L HN 0.916 nan 8.230 nan 0.000 0.473 16 G N -0.537 108.245 108.800 -0.028 0.000 2.579 16 G HA2 -0.238 3.722 3.960 0.000 0.000 0.222 16 G HA3 -0.238 3.722 3.960 0.000 0.000 0.222 16 G C -0.058 174.817 174.900 -0.041 0.000 1.201 16 G CA 0.134 45.215 45.100 -0.032 0.000 0.710 16 G HN 0.653 nan 8.290 nan 0.000 0.516 17 D N 1.570 121.947 120.400 -0.038 0.000 2.339 17 D HA 0.432 5.072 4.640 0.000 0.000 0.245 17 D C 0.796 177.058 176.300 -0.063 0.000 1.115 17 D CA -0.400 53.574 54.000 -0.044 0.000 0.917 17 D CB 1.141 41.923 40.800 -0.031 0.000 1.192 17 D HN 0.607 nan 8.370 nan 0.000 0.428 18 R N 0.216 120.679 120.500 -0.061 0.000 2.734 18 R HA 0.242 4.582 4.340 0.000 0.000 0.266 18 R C -0.940 175.316 176.300 -0.074 0.000 1.044 18 R CA -0.118 55.938 56.100 -0.074 0.000 1.128 18 R CB 0.436 30.702 30.300 -0.057 0.000 1.010 18 R HN 0.284 nan 8.270 nan 0.000 0.461 19 V N 6.481 126.335 119.914 -0.100 0.000 2.398 19 V HA 0.283 4.403 4.120 0.000 0.000 0.282 19 V C -0.146 175.880 176.094 -0.114 0.000 1.014 19 V CA -0.640 61.597 62.300 -0.106 0.000 0.838 19 V CB 1.109 32.843 31.823 -0.149 0.000 1.018 19 V HN 0.686 nan 8.190 nan 0.000 0.432 20 I N 5.380 125.909 120.570 -0.069 0.000 2.428 20 I HA 0.537 4.707 4.170 0.000 0.000 0.296 20 I C -0.667 175.383 176.117 -0.112 0.000 0.985 20 I CA -0.635 60.629 61.300 -0.060 0.000 1.260 20 I CB 1.447 39.464 38.000 0.028 0.000 1.389 20 I HN 0.513 nan 8.210 nan 0.000 0.484 21 I N 6.335 126.768 120.570 -0.228 0.000 2.359 21 I HA 0.219 4.389 4.170 0.000 0.000 0.294 21 I C -0.146 175.880 176.117 -0.152 0.000 0.987 21 I CA -0.397 60.773 61.300 -0.216 0.000 1.225 21 I CB 1.762 39.564 38.000 -0.330 0.000 1.366 21 I HN 0.526 nan 8.210 nan 0.000 0.466 22 S N 4.973 120.682 115.700 0.015 0.000 2.433 22 S HA 0.431 4.901 4.470 0.000 0.000 0.310 22 S C -0.610 174.147 174.600 0.262 0.000 1.097 22 S CA -0.742 57.524 58.200 0.111 0.000 1.103 22 S CB 1.498 64.756 63.200 0.097 0.000 0.992 22 S HN 0.657 nan 8.310 nan 0.000 0.469 23 c N 3.437 122.282 118.600 0.407 0.000 2.435 23 c HA 0.872 5.442 4.570 0.000 0.000 0.333 23 c C -0.129 174.164 174.090 0.338 0.000 1.202 23 c CA -0.606 55.981 56.329 0.431 0.000 1.830 23 c CB 0.995 43.864 42.510 0.598 0.000 2.326 23 c HN 1.129 nan 8.230 nan 0.000 0.507 24 R N 3.595 124.244 120.500 0.248 0.000 2.574 24 R HA 0.746 5.086 4.340 0.000 0.000 0.288 24 R C -1.155 175.245 176.300 0.167 0.000 1.004 24 R CA -0.183 56.051 56.100 0.224 0.000 0.895 24 R CB 1.221 31.621 30.300 0.166 0.000 1.191 24 R HN 0.850 nan 8.270 nan 0.000 0.444 25 A N 2.192 125.120 122.820 0.180 0.000 2.303 25 A HA 0.392 4.712 4.320 0.000 0.000 0.317 25 A C 0.830 178.481 177.584 0.112 0.000 1.149 25 A CA -0.279 51.833 52.037 0.126 0.000 0.822 25 A CB 1.261 20.334 19.000 0.122 0.000 1.131 25 A HN 1.019 nan 8.150 nan 0.000 0.493 26 S N 1.407 117.157 115.700 0.083 0.000 2.387 26 S HA -0.053 4.417 4.470 0.000 0.000 0.226 26 S C 0.908 175.552 174.600 0.073 0.000 1.026 26 S CA 1.090 59.333 58.200 0.071 0.000 0.972 26 S CB -0.264 62.969 63.200 0.054 0.000 0.814 26 S HN 0.743 nan 8.310 nan 0.000 0.477 27 Q N 1.050 120.897 119.800 0.077 0.000 2.293 27 Q HA 0.412 4.752 4.340 0.000 0.000 0.216 27 Q C -0.729 175.333 176.000 0.105 0.000 1.003 27 Q CA -0.600 55.250 55.803 0.078 0.000 0.995 27 Q CB 0.515 29.294 28.738 0.068 0.000 1.172 27 Q HN 0.196 nan 8.270 nan 0.000 0.518 28 D N 1.040 121.499 120.400 0.099 0.000 2.498 28 D HA -0.024 4.616 4.640 0.000 0.000 0.229 28 D C 0.596 176.981 176.300 0.142 0.000 1.188 28 D CA 0.054 54.124 54.000 0.117 0.000 1.028 28 D CB 0.281 41.133 40.800 0.086 0.000 1.087 28 D HN 0.447 nan 8.370 nan 0.000 0.510 29 I N 2.712 123.384 120.570 0.171 0.000 2.423 29 I HA -0.059 4.111 4.170 0.000 0.000 0.254 29 I C 1.167 177.409 176.117 0.209 0.000 1.151 29 I CA 1.236 62.635 61.300 0.165 0.000 1.421 29 I CB -0.542 37.518 38.000 0.101 0.000 1.079 29 I HN 0.675 nan 8.210 nan 0.000 0.431 30 G N 1.642 110.564 108.800 0.202 0.000 3.038 30 G HA2 -0.283 3.677 3.960 0.000 0.000 0.241 30 G HA3 -0.283 3.677 3.960 0.000 0.000 0.241 30 G C 0.557 175.482 174.900 0.042 0.000 0.968 30 G CA 0.144 45.312 45.100 0.113 0.000 0.949 30 G HN 0.419 nan 8.290 nan 0.000 0.394 31 N N -0.356 118.411 118.700 0.112 0.000 1.705 31 N HA -0.239 4.501 4.740 0.000 0.000 0.224 31 N C 1.022 176.506 175.510 -0.044 0.000 1.357 31 N CA 1.601 54.669 53.050 0.031 0.000 0.861 31 N CB -0.302 38.048 38.487 -0.229 0.000 1.357 31 N HN 0.648 nan 8.380 nan 0.000 0.672 32 F N 0.868 120.894 119.950 0.126 0.000 2.818 32 F HA 0.158 4.685 4.527 0.000 0.000 0.303 32 F C 1.117 176.895 175.800 -0.036 0.000 1.250 32 F CA -0.320 57.770 58.000 0.149 0.000 1.409 32 F CB -0.073 38.986 39.000 0.098 0.000 1.183 32 F HN 0.043 nan 8.300 nan 0.000 0.534 33 L N 0.934 122.134 121.223 -0.038 0.000 2.334 33 L HA 0.498 4.838 4.340 0.000 0.000 0.275 33 L C -0.724 176.020 176.870 -0.209 0.000 1.036 33 L CA -0.602 54.085 54.840 -0.255 0.000 0.807 33 L CB 0.913 42.587 42.059 -0.642 0.000 1.231 33 L HN 0.054 nan 8.230 nan 0.000 0.438 34 N N 2.446 120.917 118.700 -0.381 0.000 2.321 34 N HA 0.430 5.170 4.740 0.000 0.000 0.290 34 N C -1.976 172.978 175.510 -0.927 0.000 1.212 34 N CA -0.386 52.385 53.050 -0.464 0.000 0.767 34 N CB 1.487 39.735 38.487 -0.398 0.000 1.494 34 N HN 0.478 nan 8.380 nan 0.000 0.479 35 W N 0.891 121.953 121.300 -0.398 0.000 2.600 35 W HA 0.476 5.136 4.660 0.000 0.000 0.325 35 W C -0.810 175.526 176.519 -0.305 0.000 1.034 35 W CA -0.387 56.822 57.345 -0.226 0.000 1.226 35 W CB 0.840 30.251 29.460 -0.082 0.000 1.379 35 W HN 0.381 nan 8.180 nan 0.000 0.466 36 Y N 1.090 121.563 120.300 0.289 0.000 2.524 36 Y HA 0.437 4.987 4.550 0.000 0.000 0.344 36 Y C 0.125 176.257 175.900 0.387 0.000 1.012 36 Y CA -1.353 56.931 58.100 0.305 0.000 1.068 36 Y CB 1.897 40.523 38.460 0.276 0.000 1.249 36 Y HN 0.207 nan 8.280 nan 0.000 0.468 37 Q N 2.437 122.486 119.800 0.415 0.000 2.333 37 Q HA 0.254 4.594 4.340 0.000 0.000 0.265 37 Q C -1.413 174.631 176.000 0.074 0.000 0.989 37 Q CA -0.779 55.151 55.803 0.211 0.000 0.842 37 Q CB 1.806 30.666 28.738 0.203 0.000 1.262 37 Q HN 0.749 nan 8.270 nan 0.000 0.451 38 Q N 3.871 123.628 119.800 -0.071 0.000 2.348 38 Q HA 0.286 4.626 4.340 0.000 0.000 0.265 38 Q C -1.016 174.937 176.000 -0.078 0.000 0.998 38 Q CA -0.587 55.227 55.803 0.018 0.000 0.831 38 Q CB 1.084 29.949 28.738 0.212 0.000 1.251 38 Q HN 0.353 nan 8.270 nan 0.000 0.456 39 K N 4.233 124.615 120.400 -0.029 0.000 2.237 39 K HA 0.142 4.462 4.320 0.000 0.000 0.270 39 K C -1.952 174.638 176.600 -0.017 0.000 1.015 39 K CA -1.679 54.591 56.287 -0.029 0.000 0.949 39 K CB 0.905 33.402 32.500 -0.004 0.000 0.976 39 K HN 0.467 nan 8.250 nan 0.000 0.472 40 P HA -0.207 nan 4.420 nan 0.000 0.223 40 P C -0.623 176.680 177.300 0.004 0.000 1.138 40 P CA 1.595 64.693 63.100 -0.002 0.000 0.787 40 P CB 0.059 31.759 31.700 -0.001 0.000 0.752 41 D N -3.459 116.942 120.400 0.002 0.000 2.763 41 D HA 0.206 4.846 4.640 0.000 0.000 0.235 41 D C 0.904 177.205 176.300 0.001 0.000 1.334 41 D CA -0.284 53.718 54.000 0.003 0.000 0.950 41 D CB 1.037 41.839 40.800 0.003 0.000 1.433 41 D HN 0.022 nan 8.370 nan 0.000 0.580 42 G N 3.440 112.239 108.800 -0.001 0.000 3.181 42 G HA2 -0.433 3.527 3.960 0.000 0.000 0.292 42 G HA3 -0.433 3.527 3.960 0.000 0.000 0.292 42 G C 0.427 175.325 174.900 -0.003 0.000 0.965 42 G CA 1.673 46.768 45.100 -0.007 0.000 0.846 42 G HN 1.500 nan 8.290 nan 0.000 1.096 43 S N -1.016 114.682 115.700 -0.004 0.000 3.267 43 S HA -0.140 4.330 4.470 0.000 0.000 0.389 43 S C 0.101 174.709 174.600 0.013 0.000 0.863 43 S CA 0.803 59.005 58.200 0.004 0.000 1.354 43 S CB -0.926 62.279 63.200 0.008 0.000 1.008 43 S HN 0.780 nan 8.310 nan 0.000 0.602 44 L N 2.671 123.897 121.223 0.005 0.000 2.307 44 L HA 0.559 4.899 4.340 0.000 0.000 0.282 44 L C 0.525 177.438 176.870 0.071 0.000 1.051 44 L CA 0.008 54.867 54.840 0.031 0.000 0.804 44 L CB 1.201 43.247 42.059 -0.022 0.000 1.197 44 L HN 0.399 nan 8.230 nan 0.000 0.431 45 K N 2.598 123.081 120.400 0.138 0.000 2.444 45 K HA 0.491 4.811 4.320 0.000 0.000 0.252 45 K C -1.480 175.283 176.600 0.272 0.000 0.993 45 K CA -1.004 55.372 56.287 0.149 0.000 0.847 45 K CB 2.242 34.798 32.500 0.093 0.000 1.340 45 K HN 0.306 nan 8.250 nan 0.000 0.446 46 L N 3.967 125.340 121.223 0.250 0.000 2.319 46 L HA 0.160 4.500 4.340 0.000 0.000 0.280 46 L C 0.251 177.204 176.870 0.138 0.000 1.099 46 L CA 0.347 55.355 54.840 0.279 0.000 0.828 46 L CB 0.496 42.693 42.059 0.229 0.000 1.150 46 L HN 0.753 nan 8.230 nan 0.000 0.442 47 L N 5.582 126.859 121.223 0.090 0.000 2.262 47 L HA 0.265 4.605 4.340 0.000 0.000 0.197 47 L C 0.602 177.482 176.870 0.018 0.000 1.073 47 L CA 0.548 55.388 54.840 -0.001 0.000 0.800 47 L CB 0.406 42.453 42.059 -0.018 0.000 0.987 47 L HN 0.506 nan 8.230 nan 0.000 0.470 48 I N -1.009 119.606 120.570 0.075 0.000 2.689 48 I HA 0.261 4.431 4.170 0.000 0.000 0.299 48 I C -1.183 175.006 176.117 0.120 0.000 1.059 48 I CA -0.836 60.493 61.300 0.048 0.000 1.055 48 I CB 2.373 40.430 38.000 0.096 0.000 1.243 48 I HN -0.016 nan 8.210 nan 0.000 0.425 49 Y N 3.563 123.875 120.300 0.019 0.000 2.698 49 Y HA 0.488 5.038 4.550 0.000 0.000 0.332 49 Y C -0.393 175.577 175.900 0.117 0.000 1.119 49 Y CA -1.660 56.454 58.100 0.024 0.000 1.109 49 Y CB 0.041 38.515 38.460 0.024 0.000 1.308 49 Y HN 0.463 nan 8.280 nan 0.000 0.499 50 Y N 2.104 122.544 120.300 0.234 0.000 2.995 50 Y HA -0.313 4.237 4.550 0.000 0.000 0.201 50 Y C 1.292 177.234 175.900 0.071 0.000 1.337 50 Y CA 1.065 59.260 58.100 0.157 0.000 0.814 50 Y CB -1.790 36.776 38.460 0.177 0.000 1.271 50 Y HN 0.952 nan 8.280 nan 0.000 0.390 51 T N 0.174 114.767 114.554 0.065 0.000 8.911 51 T HA -0.360 3.990 4.350 0.000 0.000 0.416 51 T C 1.069 175.755 174.700 -0.024 0.000 1.438 51 T CA 2.585 64.698 62.100 0.022 0.000 2.464 51 T CB -0.873 67.999 68.868 0.005 0.000 2.988 51 T HN 1.114 nan 8.240 nan 0.000 1.270 52 S N -1.307 114.350 115.700 -0.073 0.000 2.960 52 S HA 0.308 4.779 4.470 0.000 0.000 0.256 52 S C -0.013 174.477 174.600 -0.183 0.000 1.017 52 S CA -0.800 57.328 58.200 -0.119 0.000 1.144 52 S CB 0.724 63.862 63.200 -0.103 0.000 1.109 52 S HN 0.272 nan 8.310 nan 0.000 0.638 53 R N 1.623 121.962 120.500 -0.267 0.000 2.267 53 R HA 0.405 4.745 4.340 0.000 0.000 0.319 53 R C -0.596 175.180 176.300 -0.872 0.000 1.067 53 R CA -0.716 54.966 56.100 -0.696 0.000 0.936 53 R CB 0.290 29.794 30.300 -1.327 0.000 1.006 53 R HN 0.254 nan 8.270 nan 0.000 0.452 54 L N 2.760 123.660 121.223 -0.539 0.000 2.455 54 L HA 0.014 4.354 4.340 0.000 0.000 0.272 54 L C 0.650 177.351 176.870 -0.283 0.000 1.174 54 L CA 0.392 55.043 54.840 -0.315 0.000 0.869 54 L CB 0.583 42.561 42.059 -0.135 0.000 1.130 54 L HN 0.521 nan 8.230 nan 0.000 0.474 55 Q N 2.480 122.306 119.800 0.043 0.000 2.382 55 Q HA 0.381 4.721 4.340 0.000 0.000 0.229 55 Q C -0.058 176.017 176.000 0.126 0.000 1.006 55 Q CA -0.221 55.779 55.803 0.329 0.000 0.916 55 Q CB 1.011 29.917 28.738 0.280 0.000 1.235 55 Q HN 0.781 nan 8.270 nan 0.000 0.512 56 S N 1.011 116.792 115.700 0.135 0.000 2.580 56 S HA 0.347 4.817 4.470 0.000 0.000 0.266 56 S C 1.256 175.883 174.600 0.045 0.000 1.354 56 S CA -0.243 58.005 58.200 0.079 0.000 1.008 56 S CB 0.220 63.467 63.200 0.078 0.000 0.898 56 S HN 1.344 nan 8.310 nan 0.000 0.555 57 G N -0.137 108.685 108.800 0.037 0.000 2.771 57 G HA2 -0.345 3.615 3.960 0.000 0.000 0.239 57 G HA3 -0.345 3.615 3.960 0.000 0.000 0.239 57 G C 0.390 175.299 174.900 0.015 0.000 1.087 57 G CA 0.573 45.690 45.100 0.029 0.000 0.712 57 G HN 1.251 nan 8.290 nan 0.000 0.541 58 V N 3.675 123.582 119.914 -0.011 0.000 2.726 58 V HA 0.190 4.310 4.120 0.000 0.000 0.304 58 V C -1.141 174.959 176.094 0.010 0.000 1.115 58 V CA 0.209 62.463 62.300 -0.076 0.000 1.264 58 V CB 0.847 32.587 31.823 -0.139 0.000 0.867 58 V HN 0.301 nan 8.190 nan 0.000 0.498 59 P HA 0.205 nan 4.420 nan 0.000 0.278 59 P C 0.356 177.850 177.300 0.325 0.000 1.238 59 P CA -0.256 62.986 63.100 0.236 0.000 0.794 59 P CB 0.662 32.571 31.700 0.348 0.000 0.955 60 S N 1.395 117.204 115.700 0.183 0.000 2.711 60 S HA -0.073 4.397 4.470 0.000 0.000 0.237 60 S C 1.243 175.899 174.600 0.093 0.000 0.971 60 S CA 0.617 58.896 58.200 0.131 0.000 0.964 60 S CB -0.731 62.510 63.200 0.069 0.000 0.775 60 S HN 0.440 nan 8.310 nan 0.000 0.540 61 R N 0.197 120.723 120.500 0.044 0.000 2.200 61 R HA 0.145 4.485 4.340 0.000 0.000 0.208 61 R C -0.210 175.958 176.300 -0.221 0.000 1.033 61 R CA 0.255 56.234 56.100 -0.202 0.000 1.000 61 R CB -0.134 29.903 30.300 -0.438 0.000 0.906 61 R HN 0.358 nan 8.270 nan 0.000 0.462 62 F N 1.933 121.840 119.950 -0.070 0.000 2.519 62 F HA 0.013 4.540 4.527 0.000 0.000 0.375 62 F C 0.141 175.838 175.800 -0.172 0.000 1.084 62 F CA 0.378 58.301 58.000 -0.129 0.000 1.147 62 F CB 0.554 39.504 39.000 -0.083 0.000 1.088 62 F HN -0.144 nan 8.300 nan 0.000 0.555 63 S N 1.752 117.369 115.700 -0.139 0.000 2.566 63 S HA 0.736 5.206 4.470 0.000 0.000 0.273 63 S C -0.200 173.824 174.600 -0.960 0.000 1.157 63 S CA -1.007 56.997 58.200 -0.328 0.000 0.938 63 S CB 1.743 64.939 63.200 -0.007 0.000 1.087 63 S HN 0.807 nan 8.310 nan 0.000 0.474 64 G N 0.858 108.977 108.800 -1.137 0.000 2.605 64 G HA2 0.853 4.813 3.960 0.000 0.000 0.296 64 G HA3 0.853 4.813 3.960 0.000 0.000 0.296 64 G C -1.817 172.182 174.900 -1.501 0.000 1.304 64 G CA -0.846 43.352 45.100 -1.504 0.000 0.941 64 G HN 0.601 nan 8.290 nan 0.000 0.475 65 W N -1.014 120.288 121.300 0.003 0.000 3.003 65 W HA 0.832 5.492 4.660 0.000 0.000 0.362 65 W C 0.229 176.785 176.519 0.062 0.000 1.213 65 W CA -0.549 56.793 57.345 -0.006 0.000 1.157 65 W CB 1.588 31.015 29.460 -0.055 0.000 1.493 65 W HN 1.258 nan 8.180 nan 0.000 0.589 66 G N -0.056 108.840 108.800 0.160 0.000 2.339 66 G HA2 0.474 4.434 3.960 0.000 0.000 0.302 66 G HA3 0.474 4.434 3.960 0.000 0.000 0.302 66 G C -1.705 172.875 174.900 -0.533 0.000 1.425 66 G CA -0.286 44.695 45.100 -0.199 0.000 0.899 66 G HN 0.795 nan 8.290 nan 0.000 0.619 67 S N -1.873 113.061 115.700 -1.276 0.000 2.578 67 S HA 0.669 5.139 4.470 0.000 0.000 0.272 67 S C 1.187 175.549 174.600 -0.397 0.000 1.145 67 S CA 1.050 58.907 58.200 -0.572 0.000 0.835 67 S CB 0.955 64.002 63.200 -0.255 0.000 1.104 67 S HN 2.790 nan 8.310 nan 0.000 0.458 68 G N 2.354 111.143 108.800 -0.018 0.000 3.282 68 G HA2 -0.418 3.542 3.960 0.000 0.000 0.367 68 G HA3 -0.418 3.542 3.960 0.000 0.000 0.367 68 G C 0.996 175.980 174.900 0.139 0.000 1.377 68 G CA 2.650 47.783 45.100 0.055 0.000 1.254 68 G HN 1.863 nan 8.290 nan 0.000 0.717 69 T N -3.215 111.363 114.554 0.041 0.000 3.043 69 T HA 0.486 4.836 4.350 0.000 0.000 0.272 69 T C -0.098 174.702 174.700 0.168 0.000 0.990 69 T CA 0.814 63.014 62.100 0.167 0.000 0.897 69 T CB 0.933 69.862 68.868 0.102 0.000 1.111 69 T HN 0.404 nan 8.240 nan 0.000 0.529 70 D N 0.736 121.018 120.400 -0.198 0.000 2.896 70 D HA 0.552 5.192 4.640 0.000 0.000 0.241 70 D C -1.461 174.610 176.300 -0.382 0.000 1.188 70 D CA -0.275 53.692 54.000 -0.056 0.000 0.879 70 D CB 2.077 42.865 40.800 -0.020 0.000 1.553 70 D HN 0.179 nan 8.370 nan 0.000 0.515 71 Y N -0.576 119.821 120.300 0.162 0.000 2.644 71 Y HA 0.680 5.230 4.550 0.000 0.000 0.338 71 Y C -0.118 175.878 175.900 0.160 0.000 1.119 71 Y CA -1.091 57.118 58.100 0.182 0.000 1.060 71 Y CB 1.656 40.248 38.460 0.220 0.000 1.294 71 Y HN 0.245 nan 8.280 nan 0.000 0.472 72 S N 0.692 116.445 115.700 0.088 0.000 2.558 72 S HA 0.537 5.007 4.470 0.000 0.000 0.277 72 S C -2.296 171.839 174.600 -0.775 0.000 1.143 72 S CA -0.691 57.349 58.200 -0.266 0.000 0.865 72 S CB 1.947 65.158 63.200 0.018 0.000 1.102 72 S HN 0.598 nan 8.310 nan 0.000 0.454 73 L N 2.116 122.755 121.223 -0.974 0.000 2.265 73 L HA 0.729 5.069 4.340 0.000 0.000 0.289 73 L C -0.601 175.973 176.870 -0.493 0.000 1.033 73 L CA 0.399 54.650 54.840 -0.982 0.000 0.814 73 L CB 0.914 42.151 42.059 -1.371 0.000 1.203 73 L HN 0.916 nan 8.230 nan 0.000 0.423 74 T N 6.209 120.544 114.554 -0.365 0.000 2.792 74 T HA 0.649 4.999 4.350 0.000 0.000 0.280 74 T C -0.372 174.190 174.700 -0.230 0.000 0.990 74 T CA -0.152 61.878 62.100 -0.117 0.000 0.960 74 T CB 0.952 70.003 68.868 0.305 0.000 0.939 74 T HN 0.318 nan 8.240 nan 0.000 0.439 75 I N 1.737 122.140 120.570 -0.279 0.000 2.562 75 I HA 0.383 4.553 4.170 0.000 0.000 0.301 75 I C 1.009 176.990 176.117 -0.228 0.000 1.003 75 I CA -0.054 61.005 61.300 -0.402 0.000 1.127 75 I CB 2.246 39.958 38.000 -0.479 0.000 1.304 75 I HN 0.604 nan 8.210 nan 0.000 0.446 76 S N 2.037 117.613 115.700 -0.208 0.000 2.539 76 S HA 0.272 4.743 4.470 0.000 0.000 0.226 76 S C 0.342 174.880 174.600 -0.105 0.000 1.054 76 S CA -0.032 58.099 58.200 -0.115 0.000 0.910 76 S CB -0.016 63.141 63.200 -0.072 0.000 0.818 76 S HN 0.667 nan 8.310 nan 0.000 0.490 77 N N 2.131 120.754 118.700 -0.128 0.000 2.648 77 N HA 0.241 4.981 4.740 0.000 0.000 0.261 77 N C -1.447 173.996 175.510 -0.112 0.000 1.138 77 N CA -0.392 52.604 53.050 -0.090 0.000 0.804 77 N CB 1.287 39.736 38.487 -0.062 0.000 1.237 77 N HN 0.023 nan 8.380 nan 0.000 0.532 78 L N 2.737 123.897 121.223 -0.105 0.000 2.921 78 L HA 0.044 4.384 4.340 0.000 0.000 0.299 78 L C 0.050 176.887 176.870 -0.056 0.000 1.120 78 L CA 0.898 55.679 54.840 -0.098 0.000 1.158 78 L CB -1.468 40.552 42.059 -0.065 0.000 1.518 78 L HN 0.432 nan 8.230 nan 0.000 0.433 79 E N 2.369 122.539 120.200 -0.050 0.000 2.349 79 E HA 0.111 4.461 4.350 0.000 0.000 0.262 79 E C 1.145 177.762 176.600 0.028 0.000 1.088 79 E CA -0.218 56.181 56.400 -0.003 0.000 0.899 79 E CB 0.711 30.420 29.700 0.015 0.000 1.044 79 E HN 0.566 nan 8.360 nan 0.000 0.420 80 E N 2.428 122.644 120.200 0.027 0.000 2.012 80 E HA -0.272 4.079 4.350 0.000 0.000 0.211 80 E C 0.758 177.390 176.600 0.054 0.000 1.029 80 E CA 1.244 57.663 56.400 0.031 0.000 0.867 80 E CB -0.935 28.774 29.700 0.014 0.000 0.790 80 E HN 0.620 nan 8.360 nan 0.000 0.482 81 E N 2.220 122.455 120.200 0.058 0.000 3.577 81 E HA -0.130 4.220 4.350 0.000 0.000 0.247 81 E C -0.573 176.110 176.600 0.139 0.000 1.411 81 E CA 0.530 56.978 56.400 0.080 0.000 1.373 81 E CB -0.561 29.183 29.700 0.073 0.000 1.235 81 E HN 0.228 nan 8.360 nan 0.000 0.416 82 D N 0.210 120.707 120.400 0.163 0.000 2.516 82 D HA 0.170 4.810 4.640 0.000 0.000 0.241 82 D C 0.313 176.811 176.300 0.329 0.000 1.246 82 D CA -0.411 53.764 54.000 0.292 0.000 0.808 82 D CB 0.507 41.425 40.800 0.197 0.000 1.147 82 D HN 0.382 nan 8.370 nan 0.000 0.527 83 I N 1.344 122.021 120.570 0.178 0.000 2.441 83 I HA 0.461 4.631 4.170 0.000 0.000 0.287 83 I C -0.382 175.741 176.117 0.009 0.000 1.049 83 I CA 0.208 61.586 61.300 0.130 0.000 1.381 83 I CB 0.418 38.461 38.000 0.071 0.000 1.409 83 I HN 0.032 nan 8.210 nan 0.000 0.523 84 A N 4.956 127.683 122.820 -0.156 0.000 2.351 84 A HA 0.412 4.732 4.320 0.000 0.000 0.296 84 A C -0.914 176.356 177.584 -0.524 0.000 1.028 84 A CA -0.404 51.453 52.037 -0.301 0.000 0.575 84 A CB 0.835 19.593 19.000 -0.403 0.000 1.461 84 A HN 0.563 nan 8.150 nan 0.000 0.589 85 T N -0.468 113.718 114.554 -0.613 0.000 2.940 85 T HA 0.785 5.135 4.350 0.000 0.000 0.288 85 T C -1.653 172.465 174.700 -0.970 0.000 1.033 85 T CA -0.210 61.528 62.100 -0.604 0.000 1.033 85 T CB 0.317 68.922 68.868 -0.439 0.000 1.079 85 T HN 0.707 nan 8.240 nan 0.000 0.496 86 F N 2.337 122.052 119.950 -0.391 0.000 2.574 86 F HA 0.685 5.212 4.527 0.000 0.000 0.313 86 F C -0.791 174.813 175.800 -0.327 0.000 1.130 86 F CA -0.864 57.062 58.000 -0.124 0.000 0.936 86 F CB 1.518 40.616 39.000 0.164 0.000 1.219 86 F HN 0.467 nan 8.300 nan 0.000 0.445 87 F N 0.903 121.092 119.950 0.399 0.000 2.664 87 F HA 0.800 5.327 4.527 0.000 0.000 0.329 87 F C 0.003 175.884 175.800 0.135 0.000 1.090 87 F CA -1.122 57.045 58.000 0.277 0.000 0.978 87 F CB 1.711 40.858 39.000 0.246 0.000 1.378 87 F HN 0.668 nan 8.300 nan 0.000 0.495 88 c N -0.003 118.682 118.600 0.142 0.000 3.285 88 c HA 0.997 5.568 4.570 0.000 0.000 0.320 88 c C -1.529 172.547 174.090 -0.024 0.000 1.411 88 c CA -0.839 55.270 56.329 -0.367 0.000 1.429 88 c CB 1.355 43.092 42.510 -1.288 0.000 1.812 88 c HN 0.965 nan 8.230 nan 0.000 0.454 89 Q N -0.192 119.452 119.800 -0.259 0.000 2.479 89 Q HA 0.579 4.919 4.340 0.000 0.000 0.276 89 Q C -1.544 174.275 176.000 -0.301 0.000 0.989 89 Q CA -0.507 55.086 55.803 -0.349 0.000 0.864 89 Q CB 0.925 29.069 28.738 -0.990 0.000 1.444 89 Q HN 0.842 nan 8.270 nan 0.000 0.388 90 Q N 0.212 119.885 119.800 -0.212 0.000 2.293 90 Q HA 0.646 4.986 4.340 0.000 0.000 0.251 90 Q C 0.043 175.980 176.000 -0.104 0.000 0.930 90 Q CA 0.150 55.877 55.803 -0.126 0.000 0.893 90 Q CB 1.132 29.841 28.738 -0.048 0.000 1.215 90 Q HN 0.898 nan 8.270 nan 0.000 0.425 91 G N 1.234 109.971 108.800 -0.105 0.000 4.716 91 G HA2 0.187 4.147 3.960 0.000 0.000 0.282 91 G HA3 0.187 4.147 3.960 0.000 0.000 0.282 91 G C 0.187 174.914 174.900 -0.289 0.000 1.173 91 G CA -0.401 44.540 45.100 -0.266 0.000 0.913 91 G HN 0.503 nan 8.290 nan 0.000 0.566 92 K N 0.169 120.518 120.400 -0.084 0.000 2.161 92 K HA 0.334 4.654 4.320 0.000 0.000 0.205 92 K C 0.911 177.534 176.600 0.038 0.000 1.035 92 K CA 1.242 57.480 56.287 -0.082 0.000 0.970 92 K CB 0.259 32.815 32.500 0.094 0.000 0.866 92 K HN 0.208 nan 8.250 nan 0.000 0.461 93 T N -0.438 114.206 114.554 0.150 0.000 2.696 93 T HA 0.490 4.840 4.350 0.000 0.000 0.291 93 T C -1.249 173.341 174.700 -0.183 0.000 1.095 93 T CA -0.734 61.384 62.100 0.030 0.000 1.026 93 T CB 1.079 69.949 68.868 0.004 0.000 1.390 93 T HN -0.067 nan 8.240 nan 0.000 0.513 94 L N 2.481 123.551 121.223 -0.256 0.000 2.358 94 L HA 0.582 4.922 4.340 0.000 0.000 0.268 94 L C -1.878 174.824 176.870 -0.280 0.000 1.032 94 L CA -1.810 52.755 54.840 -0.460 0.000 0.805 94 L CB 0.325 42.176 42.059 -0.347 0.000 1.253 94 L HN 0.454 nan 8.230 nan 0.000 0.452 95 P HA 0.129 nan 4.420 nan 0.000 0.277 95 P C -1.323 175.686 177.300 -0.484 0.000 1.240 95 P CA -0.317 62.545 63.100 -0.396 0.000 0.798 95 P CB 0.348 31.928 31.700 -0.201 0.000 0.979 96 Y N 0.300 120.545 120.300 -0.092 0.000 2.425 96 Y HA 0.244 4.794 4.550 0.000 0.000 0.331 96 Y C 1.397 177.181 175.900 -0.194 0.000 1.157 96 Y CA 0.135 58.133 58.100 -0.169 0.000 1.372 96 Y CB 0.335 38.658 38.460 -0.228 0.000 1.253 96 Y HN 0.293 nan 8.280 nan 0.000 0.536 97 T N 0.853 115.343 114.554 -0.106 0.000 2.807 97 T HA 0.617 4.967 4.350 0.000 0.000 0.279 97 T C -0.844 173.757 174.700 -0.165 0.000 0.993 97 T CA -0.898 61.150 62.100 -0.087 0.000 0.970 97 T CB 0.833 69.688 68.868 -0.021 0.000 0.950 97 T HN 0.288 nan 8.240 nan 0.000 0.441 98 F N 0.880 120.838 119.950 0.013 0.000 2.440 98 F HA 0.649 5.176 4.527 0.000 0.000 0.328 98 F C 1.270 177.104 175.800 0.055 0.000 1.070 98 F CA -0.624 57.388 58.000 0.021 0.000 1.011 98 F CB 1.352 40.326 39.000 -0.043 0.000 1.226 98 F HN 0.886 nan 8.300 nan 0.000 0.491 99 G N 0.331 109.316 108.800 0.308 0.000 2.370 99 G HA2 0.381 4.341 3.960 0.000 0.000 0.272 99 G HA3 0.381 4.341 3.960 0.000 0.000 0.272 99 G C 0.963 176.089 174.900 0.377 0.000 1.208 99 G CA -0.226 45.035 45.100 0.268 0.000 0.856 99 G HN 0.973 nan 8.290 nan 0.000 0.500 100 G N 0.716 109.691 108.800 0.293 0.000 2.532 100 G HA2 0.347 4.307 3.960 0.000 0.000 0.222 100 G HA3 0.347 4.307 3.960 0.000 0.000 0.222 100 G C 1.061 176.252 174.900 0.485 0.000 1.102 100 G CA 1.072 46.372 45.100 0.334 0.000 0.742 100 G HN 2.025 nan 8.290 nan 0.000 0.577 101 G N -3.039 105.952 108.800 0.318 0.000 2.576 101 G HA2 0.337 4.297 3.960 0.000 0.000 0.686 101 G HA3 0.337 4.297 3.960 0.000 0.000 0.686 101 G C -0.725 174.158 174.900 -0.028 0.000 1.242 101 G CA -0.344 44.703 45.100 -0.089 0.000 0.819 101 G HN 0.739 nan 8.290 nan 0.000 0.655 102 T N 2.580 117.080 114.554 -0.090 0.000 2.949 102 T HA 0.551 4.901 4.350 0.000 0.000 0.300 102 T C -0.207 174.501 174.700 0.013 0.000 0.988 102 T CA -0.776 61.347 62.100 0.038 0.000 0.993 102 T CB 1.810 70.766 68.868 0.147 0.000 0.984 102 T HN 0.542 nan 8.240 nan 0.000 0.442 103 K N 2.725 123.136 120.400 0.018 0.000 2.143 103 K HA 0.548 4.868 4.320 0.000 0.000 0.272 103 K C -0.835 175.801 176.600 0.060 0.000 1.001 103 K CA -0.843 55.450 56.287 0.010 0.000 0.915 103 K CB 1.462 33.971 32.500 0.016 0.000 1.047 103 K HN 0.625 nan 8.250 nan 0.000 0.458 104 L N 2.468 123.736 121.223 0.075 0.000 2.406 104 L HA 0.382 4.723 4.340 0.000 0.000 0.270 104 L C -0.723 176.207 176.870 0.100 0.000 0.982 104 L CA -0.422 54.489 54.840 0.117 0.000 0.843 104 L CB 1.508 43.702 42.059 0.224 0.000 1.225 104 L HN 0.568 nan 8.230 nan 0.000 0.412 105 E N 3.673 123.936 120.200 0.105 0.000 2.214 105 E HA 0.388 4.738 4.350 0.000 0.000 0.274 105 E C -0.547 176.113 176.600 0.100 0.000 0.977 105 E CA -0.828 55.645 56.400 0.121 0.000 0.827 105 E CB 1.639 31.448 29.700 0.181 0.000 1.130 105 E HN 0.478 nan 8.360 nan 0.000 0.394 106 I N 3.969 124.587 120.570 0.079 0.000 2.357 106 I HA 0.002 4.172 4.170 0.000 0.000 0.300 106 I C 0.346 176.492 176.117 0.050 0.000 1.159 106 I CA 0.188 61.500 61.300 0.021 0.000 1.339 106 I CB -0.467 37.500 38.000 -0.056 0.000 1.458 106 I HN 0.317 nan 8.210 nan 0.000 0.577 107 K N 8.264 128.716 120.400 0.086 0.000 2.368 107 K HA 0.207 4.527 4.320 0.000 0.000 0.282 107 K C 0.249 176.855 176.600 0.009 0.000 1.035 107 K CA -0.107 56.295 56.287 0.191 0.000 0.973 107 K CB 1.191 33.788 32.500 0.161 0.000 0.957 107 K HN 0.686 nan 8.250 nan 0.000 0.474 108 R N 1.591 121.957 120.500 -0.222 0.000 3.045 108 R HA 0.593 4.933 4.340 0.000 0.000 0.245 108 R C -1.086 175.124 176.300 -0.150 0.000 1.333 108 R CA -0.773 55.017 56.100 -0.515 0.000 1.036 108 R CB 0.605 30.319 30.300 -0.977 0.000 1.340 108 R HN 0.410 nan 8.270 nan 0.000 0.488 109 A N 1.586 124.303 122.820 -0.171 0.000 2.450 109 A HA 0.237 4.557 4.320 0.000 0.000 0.255 109 A C -0.695 177.019 177.584 0.217 0.000 1.096 109 A CA -0.358 51.705 52.037 0.044 0.000 0.778 109 A CB -0.009 18.990 19.000 -0.001 0.000 1.031 109 A HN 0.680 nan 8.150 nan 0.000 0.494 110 D N 0.388 120.972 120.400 0.306 0.000 2.363 110 D HA 0.556 5.196 4.640 0.000 0.000 0.240 110 D C 0.208 176.674 176.300 0.277 0.000 1.236 110 D CA 1.196 55.432 54.000 0.394 0.000 0.927 110 D CB 0.901 41.864 40.800 0.272 0.000 1.150 110 D HN 0.861 nan 8.370 nan 0.000 0.458 111 A N -0.426 122.564 122.820 0.285 0.000 2.577 111 A HA 0.651 4.971 4.320 0.000 0.000 0.297 111 A C -0.919 176.754 177.584 0.148 0.000 1.060 111 A CA -0.502 51.647 52.037 0.188 0.000 0.697 111 A CB 1.094 20.198 19.000 0.172 0.000 1.281 111 A HN 0.556 nan 8.150 nan 0.000 0.402 112 A N 2.459 125.337 122.820 0.097 0.000 2.304 112 A HA 0.926 5.246 4.320 0.000 0.000 0.271 112 A C -2.406 175.162 177.584 -0.026 0.000 1.091 112 A CA -1.148 50.916 52.037 0.045 0.000 0.812 112 A CB 0.044 19.077 19.000 0.055 0.000 1.056 112 A HN 0.656 nan 8.150 nan 0.000 0.489 113 P HA 0.589 nan 4.420 nan 0.000 0.296 113 P C -1.287 175.951 177.300 -0.103 0.000 1.297 113 P CA -0.459 62.580 63.100 -0.101 0.000 0.947 113 P CB 1.841 33.388 31.700 -0.255 0.000 1.366 114 T N -1.965 112.526 114.554 -0.106 0.000 2.912 114 T HA 0.402 4.752 4.350 0.000 0.000 0.326 114 T C 0.064 174.669 174.700 -0.159 0.000 1.080 114 T CA -0.610 61.427 62.100 -0.106 0.000 1.000 114 T CB 0.018 68.853 68.868 -0.056 0.000 1.008 114 T HN 0.095 nan 8.240 nan 0.000 0.473 115 V N 3.456 123.277 119.914 -0.155 0.000 2.572 115 V HA 0.422 4.542 4.120 0.000 0.000 0.291 115 V C 0.405 176.424 176.094 -0.125 0.000 1.039 115 V CA 0.191 62.389 62.300 -0.169 0.000 1.055 115 V CB 1.093 32.814 31.823 -0.170 0.000 0.969 115 V HN 1.050 nan 8.190 nan 0.000 0.482 116 S N 4.663 120.321 115.700 -0.071 0.000 2.570 116 S HA 0.758 5.228 4.470 0.000 0.000 0.286 116 S C -0.697 173.800 174.600 -0.172 0.000 1.099 116 S CA -0.517 57.578 58.200 -0.174 0.000 0.913 116 S CB 2.106 65.273 63.200 -0.055 0.000 1.085 116 S HN 0.676 nan 8.310 nan 0.000 0.480 117 I N 1.994 122.327 120.570 -0.395 0.000 2.563 117 I HA 0.486 4.656 4.170 0.000 0.000 0.285 117 I C -2.074 173.930 176.117 -0.188 0.000 1.123 117 I CA -0.680 60.577 61.300 -0.072 0.000 1.059 117 I CB 0.508 38.514 38.000 0.010 0.000 1.229 117 I HN 0.541 nan 8.210 nan 0.000 0.442 118 F N 8.860 128.888 119.950 0.130 0.000 2.404 118 F HA 0.529 5.056 4.527 -0.000 0.000 0.354 118 F C -1.745 174.097 175.800 0.070 0.000 1.122 118 F CA -2.081 55.970 58.000 0.084 0.000 1.080 118 F CB 0.770 39.805 39.000 0.059 0.000 1.131 118 F HN 0.291 nan 8.300 nan 0.000 0.471 119 P HA -0.020 nan 4.420 nan 0.000 0.264 119 P C -2.500 174.817 177.300 0.028 0.000 1.179 119 P CA -0.696 62.474 63.100 0.116 0.000 0.763 119 P CB -0.065 31.712 31.700 0.129 0.000 0.806 120 P HA -0.047 nan 4.420 nan 0.000 0.267 120 P C 0.419 177.635 177.300 -0.141 0.000 1.195 120 P CA 0.435 63.391 63.100 -0.240 0.000 0.773 120 P CB 0.160 31.516 31.700 -0.574 0.000 0.837 121 S N 0.027 115.658 115.700 -0.115 0.000 2.707 121 S HA 0.253 4.723 4.470 0.000 0.000 0.276 121 S C 1.464 176.026 174.600 -0.063 0.000 1.179 121 S CA 0.165 58.326 58.200 -0.063 0.000 0.992 121 S CB 0.721 63.887 63.200 -0.057 0.000 1.030 121 S HN 0.452 nan 8.310 nan 0.000 0.554 122 S N 1.009 116.690 115.700 -0.032 0.000 2.368 122 S HA -0.255 4.215 4.470 0.000 0.000 0.226 122 S C 1.477 176.059 174.600 -0.029 0.000 1.044 122 S CA 1.733 59.922 58.200 -0.019 0.000 1.062 122 S CB -1.130 62.065 63.200 -0.009 0.000 0.931 122 S HN 0.831 nan 8.310 nan 0.000 0.440 123 E N 1.153 121.332 120.200 -0.035 0.000 2.106 123 E HA -0.113 4.237 4.350 0.000 0.000 0.192 123 E C 2.338 178.909 176.600 -0.049 0.000 0.984 123 E CA 1.104 57.482 56.400 -0.037 0.000 0.806 123 E CB -0.226 29.452 29.700 -0.037 0.000 0.750 123 E HN 0.764 nan 8.360 nan 0.000 0.458 124 Q N 0.569 120.328 119.800 -0.069 0.000 2.016 124 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 124 Q C 2.121 178.070 176.000 -0.085 0.000 0.978 124 Q CA 1.156 56.908 55.803 -0.085 0.000 0.833 124 Q CB -0.042 28.625 28.738 -0.119 0.000 0.895 124 Q HN 0.284 nan 8.270 nan 0.000 0.427 125 L N 0.013 121.176 121.223 -0.100 0.000 2.042 125 L HA -0.190 4.151 4.340 0.000 0.000 0.210 125 L C 2.622 179.467 176.870 -0.041 0.000 1.076 125 L CA 1.524 56.315 54.840 -0.082 0.000 0.749 125 L CB -0.796 41.220 42.059 -0.072 0.000 0.893 125 L HN 0.323 nan 8.230 nan 0.000 0.432 126 T N -0.844 113.690 114.554 -0.033 0.000 2.708 126 T HA -0.172 4.178 4.350 0.000 0.000 0.266 126 T C 2.077 176.762 174.700 -0.025 0.000 1.037 126 T CA 1.706 63.793 62.100 -0.021 0.000 1.146 126 T CB -0.074 68.783 68.868 -0.018 0.000 0.865 126 T HN 0.266 nan 8.240 nan 0.000 0.435 127 S N -0.310 115.369 115.700 -0.035 0.000 2.462 127 S HA -0.007 4.463 4.470 0.000 0.000 0.243 127 S C 1.795 176.376 174.600 -0.032 0.000 1.003 127 S CA 1.204 59.383 58.200 -0.034 0.000 0.970 127 S CB -0.477 62.697 63.200 -0.044 0.000 0.762 127 S HN 0.833 nan 8.310 nan 0.000 0.510 128 G N -0.089 108.691 108.800 -0.033 0.000 2.234 128 G HA2 -0.130 3.830 3.960 0.000 0.000 0.235 128 G HA3 -0.130 3.830 3.960 0.000 0.000 0.235 128 G C 0.183 175.059 174.900 -0.040 0.000 0.997 128 G CA -0.113 44.972 45.100 -0.025 0.000 0.623 128 G HN 0.912 nan 8.290 nan 0.000 0.514 129 G N -0.777 107.985 108.800 -0.064 0.000 2.685 129 G HA2 0.899 4.859 3.960 0.000 0.000 0.298 129 G HA3 0.899 4.859 3.960 0.000 0.000 0.298 129 G C -0.645 174.166 174.900 -0.148 0.000 1.277 129 G CA 0.041 45.091 45.100 -0.084 0.000 0.986 129 G HN 1.644 nan 8.290 nan 0.000 0.487 130 A N 0.148 122.861 122.820 -0.179 0.000 2.402 130 A HA 0.757 5.077 4.320 0.000 0.000 0.291 130 A C -0.412 177.017 177.584 -0.257 0.000 1.051 130 A CA -0.510 51.346 52.037 -0.300 0.000 0.716 130 A CB 1.366 20.057 19.000 -0.516 0.000 1.223 130 A HN 1.094 nan 8.150 nan 0.000 0.425 131 S N 0.951 116.510 115.700 -0.235 0.000 2.502 131 S HA 0.627 5.097 4.470 0.000 0.000 0.304 131 S C -0.528 173.954 174.600 -0.196 0.000 1.097 131 S CA -0.686 57.401 58.200 -0.188 0.000 1.045 131 S CB 1.710 64.833 63.200 -0.128 0.000 1.019 131 S HN 0.668 nan 8.310 nan 0.000 0.481 132 V N 3.371 123.154 119.914 -0.219 0.000 2.350 132 V HA 0.349 4.469 4.120 0.000 0.000 0.276 132 V C -0.183 175.938 176.094 0.046 0.000 1.028 132 V CA -0.628 61.585 62.300 -0.145 0.000 0.860 132 V CB 1.151 32.786 31.823 -0.313 0.000 0.990 132 V HN 0.767 nan 8.190 nan 0.000 0.453 133 V N 4.224 124.261 119.914 0.205 0.000 2.481 133 V HA 0.391 4.511 4.120 0.000 0.000 0.286 133 V C 0.139 176.543 176.094 0.518 0.000 1.042 133 V CA -0.473 62.015 62.300 0.313 0.000 0.928 133 V CB 1.559 33.498 31.823 0.193 0.000 0.986 133 V HN 1.001 nan 8.190 nan 0.000 0.462 134 c N 6.906 125.816 118.600 0.518 0.000 2.322 134 c HA 0.706 5.276 4.570 0.000 0.000 0.324 134 c C -0.819 173.455 174.090 0.307 0.000 1.249 134 c CA -0.712 55.822 56.329 0.342 0.000 1.453 134 c CB 0.031 42.550 42.510 0.015 0.000 2.145 134 c HN 0.771 nan 8.230 nan 0.000 0.466 135 F N 6.672 126.722 119.950 0.166 0.000 2.436 135 F HA 0.837 5.364 4.527 0.000 0.000 0.340 135 F C -1.173 174.665 175.800 0.064 0.000 1.113 135 F CA -1.339 56.748 58.000 0.146 0.000 1.022 135 F CB 1.324 40.504 39.000 0.300 0.000 1.128 135 F HN 0.463 nan 8.300 nan 0.000 0.466 136 L N 6.177 127.007 121.223 -0.656 0.000 2.372 136 L HA 0.383 4.723 4.340 0.000 0.000 0.273 136 L C -0.681 175.882 176.870 -0.512 0.000 0.989 136 L CA -0.471 54.074 54.840 -0.492 0.000 0.841 136 L CB 1.230 43.114 42.059 -0.292 0.000 1.225 136 L HN 0.534 nan 8.230 nan 0.000 0.414 137 N N 2.332 120.720 118.700 -0.520 0.000 2.400 137 N HA 0.330 5.070 4.740 0.000 0.000 0.288 137 N C -0.206 175.301 175.510 -0.005 0.000 1.024 137 N CA -0.335 52.495 53.050 -0.366 0.000 0.894 137 N CB 0.904 39.160 38.487 -0.385 0.000 1.173 137 N HN 0.522 nan 8.380 nan 0.000 0.487 138 N N 0.658 119.383 118.700 0.042 0.000 2.783 138 N HA -0.207 4.533 4.740 0.000 0.000 0.247 138 N C -1.037 174.550 175.510 0.129 0.000 1.089 138 N CA 1.060 54.146 53.050 0.060 0.000 0.690 138 N CB -1.761 36.762 38.487 0.060 0.000 0.991 138 N HN 0.494 nan 8.380 nan 0.000 0.552 139 F N -2.341 117.642 119.950 0.055 0.000 2.629 139 F HA 0.824 5.351 4.527 0.000 0.000 0.386 139 F C -0.134 175.825 175.800 0.265 0.000 1.135 139 F CA -1.324 56.704 58.000 0.047 0.000 1.116 139 F CB 0.951 39.848 39.000 -0.172 0.000 1.426 139 F HN -0.055 nan 8.300 nan 0.000 0.501 140 Y N 0.186 120.683 120.300 0.328 0.000 2.390 140 Y HA 0.402 4.952 4.550 0.000 0.000 0.324 140 Y C -2.894 173.240 175.900 0.390 0.000 1.151 140 Y CA -2.403 55.883 58.100 0.311 0.000 1.053 140 Y CB 1.830 40.393 38.460 0.172 0.000 1.277 140 Y HN 0.327 nan 8.280 nan 0.000 0.432 141 P HA -0.170 nan 4.420 nan 0.000 0.264 141 P C 0.550 178.022 177.300 0.286 0.000 1.156 141 P CA 0.662 63.668 63.100 -0.156 0.000 0.756 141 P CB 0.782 32.463 31.700 -0.032 0.000 0.764 142 K N 2.815 123.155 120.400 -0.099 0.000 2.074 142 K HA -0.186 4.135 4.320 0.000 0.000 0.209 142 K C -0.128 176.673 176.600 0.335 0.000 1.048 142 K CA 1.419 57.574 56.287 -0.220 0.000 0.926 142 K CB -0.322 31.787 32.500 -0.651 0.000 0.713 142 K HN 0.521 nan 8.250 nan 0.000 0.444 143 D N 0.895 121.402 120.400 0.178 0.000 2.493 143 D HA 0.029 4.669 4.640 0.000 0.000 0.240 143 D C -0.072 176.445 176.300 0.362 0.000 1.142 143 D CA 0.654 54.770 54.000 0.193 0.000 0.872 143 D CB 0.748 41.587 40.800 0.065 0.000 1.173 143 D HN 0.235 nan 8.370 nan 0.000 0.467 144 I N 1.631 122.403 120.570 0.337 0.000 2.675 144 I HA 0.045 4.215 4.170 0.000 0.000 0.284 144 I C -1.119 175.087 176.117 0.148 0.000 1.285 144 I CA -0.579 60.843 61.300 0.204 0.000 1.079 144 I CB 1.162 39.167 38.000 0.008 0.000 1.318 144 I HN 0.148 nan 8.210 nan 0.000 0.439 145 N N 4.935 123.670 118.700 0.058 0.000 2.520 145 N HA 0.540 5.280 4.740 0.000 0.000 0.273 145 N C -0.790 174.720 175.510 0.000 0.000 1.155 145 N CA -0.146 52.934 53.050 0.050 0.000 0.967 145 N CB 1.137 39.631 38.487 0.011 0.000 1.092 145 N HN 0.295 nan 8.380 nan 0.000 0.457 146 V N 2.237 122.147 119.914 -0.007 0.000 3.302 146 V HA 0.652 4.772 4.120 0.000 0.000 0.304 146 V C -0.167 175.876 176.094 -0.085 0.000 1.209 146 V CA -0.710 61.531 62.300 -0.099 0.000 1.032 146 V CB 1.757 33.500 31.823 -0.133 0.000 1.219 146 V HN 0.809 nan 8.190 nan 0.000 0.469 147 K N -0.673 119.624 120.400 -0.171 0.000 2.703 147 K HA 0.289 4.609 4.320 0.000 0.000 0.285 147 K C -2.788 173.721 176.600 -0.152 0.000 1.014 147 K CA -0.618 55.634 56.287 -0.059 0.000 0.858 147 K CB 1.523 34.005 32.500 -0.030 0.000 1.467 147 K HN 0.566 nan 8.250 nan 0.000 0.383 148 W N 1.825 123.136 121.300 0.018 0.000 3.032 148 W HA 0.524 5.184 4.660 0.001 0.000 0.335 148 W C -0.946 175.583 176.519 0.016 0.000 1.154 148 W CA -0.494 56.872 57.345 0.034 0.000 1.204 148 W CB 2.362 31.856 29.460 0.056 0.000 1.416 148 W HN 0.400 nan 8.180 nan 0.000 0.521 149 K N 3.115 123.677 120.400 0.270 0.000 2.422 149 K HA 0.653 4.973 4.320 0.000 0.000 0.251 149 K C -0.965 175.681 176.600 0.076 0.000 0.933 149 K CA -0.700 55.660 56.287 0.122 0.000 0.798 149 K CB 2.357 34.881 32.500 0.041 0.000 1.238 149 K HN 0.289 nan 8.250 nan 0.000 0.428 150 I N 1.638 122.170 120.570 -0.063 0.000 2.562 150 I HA 0.115 4.285 4.170 0.000 0.000 0.301 150 I C 0.284 176.258 176.117 -0.238 0.000 1.003 150 I CA -0.611 60.518 61.300 -0.284 0.000 1.127 150 I CB 1.677 39.454 38.000 -0.373 0.000 1.304 150 I HN 0.714 nan 8.210 nan 0.000 0.446 151 D N 4.067 124.300 120.400 -0.277 0.000 2.987 151 D HA -0.218 4.422 4.640 0.000 0.000 0.211 151 D C 0.739 176.988 176.300 -0.085 0.000 1.166 151 D CA 1.881 55.794 54.000 -0.146 0.000 0.712 151 D CB -0.573 40.178 40.800 -0.081 0.000 1.037 151 D HN 1.054 nan 8.370 nan 0.000 0.400 152 G N -0.609 108.147 108.800 -0.073 0.000 2.858 152 G HA2 0.133 4.094 3.960 0.000 0.000 0.272 152 G HA3 0.133 4.094 3.960 0.000 0.000 0.272 152 G C -0.326 174.555 174.900 -0.033 0.000 1.003 152 G CA 0.472 45.549 45.100 -0.037 0.000 1.241 152 G HN 0.838 nan 8.290 nan 0.000 0.569 153 S N 0.045 115.733 115.700 -0.021 0.000 2.645 153 S HA 0.609 5.079 4.470 0.000 0.000 0.268 153 S C -1.027 173.577 174.600 0.007 0.000 1.110 153 S CA -0.426 57.765 58.200 -0.014 0.000 0.823 153 S CB 1.356 64.537 63.200 -0.032 0.000 1.091 153 S HN 0.610 nan 8.310 nan 0.000 0.466 154 E N 1.227 121.437 120.200 0.017 0.000 2.280 154 E HA 0.496 4.846 4.350 0.000 0.000 0.264 154 E C -0.241 176.386 176.600 0.045 0.000 1.064 154 E CA -0.705 55.722 56.400 0.045 0.000 0.900 154 E CB 0.720 30.448 29.700 0.047 0.000 1.123 154 E HN 0.500 nan 8.360 nan 0.000 0.418 155 R N 1.249 121.804 120.500 0.091 0.000 2.254 155 R HA 0.085 4.425 4.340 0.000 0.000 0.318 155 R C 0.443 176.790 176.300 0.079 0.000 1.031 155 R CA 0.013 56.154 56.100 0.067 0.000 0.905 155 R CB 0.683 31.029 30.300 0.076 0.000 1.050 155 R HN 0.386 nan 8.270 nan 0.000 0.456 156 Q N 2.667 122.497 119.800 0.051 0.000 2.387 156 Q HA 0.262 4.602 4.340 0.000 0.000 0.212 156 Q C -0.636 175.396 176.000 0.053 0.000 0.925 156 Q CA 0.938 56.777 55.803 0.060 0.000 0.901 156 Q CB 0.523 29.288 28.738 0.046 0.000 1.020 156 Q HN 0.581 nan 8.270 nan 0.000 0.545 157 N N -0.183 118.536 118.700 0.031 0.000 2.417 157 N HA 0.556 5.296 4.740 0.000 0.000 0.274 157 N C -0.377 175.133 175.510 0.000 0.000 0.987 157 N CA 0.434 53.498 53.050 0.023 0.000 0.912 157 N CB 1.646 40.145 38.487 0.021 0.000 1.177 157 N HN 0.314 nan 8.380 nan 0.000 0.490 158 G N -0.088 108.705 108.800 -0.011 0.000 2.559 158 G HA2 -0.124 3.837 3.960 0.000 0.000 0.202 158 G HA3 -0.124 3.837 3.960 0.000 0.000 0.202 158 G C -0.896 173.949 174.900 -0.091 0.000 0.992 158 G CA -0.360 44.707 45.100 -0.055 0.000 0.764 158 G HN 0.388 nan 8.290 nan 0.000 0.525 159 V N 1.977 121.878 119.914 -0.021 0.000 2.350 159 V HA 0.642 4.762 4.120 0.000 0.000 0.285 159 V C 0.447 176.580 176.094 0.065 0.000 1.014 159 V CA -0.717 61.595 62.300 0.020 0.000 0.831 159 V CB 1.520 33.414 31.823 0.119 0.000 1.000 159 V HN 0.257 nan 8.190 nan 0.000 0.433 160 L N 4.528 125.786 121.223 0.059 0.000 2.357 160 L HA 0.531 4.871 4.340 0.000 0.000 0.273 160 L C 0.049 176.983 176.870 0.106 0.000 1.080 160 L CA -0.180 54.708 54.840 0.080 0.000 0.803 160 L CB 1.506 43.599 42.059 0.057 0.000 1.174 160 L HN 0.688 nan 8.230 nan 0.000 0.443 161 N N 0.909 119.682 118.700 0.122 0.000 2.342 161 N HA 0.611 5.351 4.740 0.000 0.000 0.293 161 N C -1.338 174.216 175.510 0.072 0.000 1.026 161 N CA -0.546 52.538 53.050 0.057 0.000 0.857 161 N CB 1.977 40.481 38.487 0.028 0.000 1.256 161 N HN 0.593 nan 8.380 nan 0.000 0.484 162 S N 0.290 115.976 115.700 -0.023 0.000 2.570 162 S HA 0.510 4.980 4.470 0.000 0.000 0.270 162 S C -1.632 173.019 174.600 0.086 0.000 1.149 162 S CA -1.011 57.304 58.200 0.191 0.000 0.837 162 S CB 1.643 64.958 63.200 0.192 0.000 1.124 162 S HN 0.481 nan 8.310 nan 0.000 0.465 163 W N 1.073 122.433 121.300 0.101 0.000 2.655 163 W HA 0.562 5.222 4.660 0.000 0.000 0.358 163 W C 0.698 177.279 176.519 0.104 0.000 1.100 163 W CA -0.465 56.940 57.345 0.100 0.000 1.195 163 W CB 2.274 31.753 29.460 0.032 0.000 1.403 163 W HN 1.012 nan 8.180 nan 0.000 0.589 164 T N -1.574 113.194 114.554 0.357 0.000 2.893 164 T HA 0.397 4.747 4.350 0.000 0.000 0.281 164 T C -0.984 173.904 174.700 0.313 0.000 1.027 164 T CA -0.291 61.963 62.100 0.257 0.000 0.953 164 T CB 1.795 70.782 68.868 0.199 0.000 1.434 164 T HN 0.166 nan 8.240 nan 0.000 0.597 165 D N -0.669 119.881 120.400 0.251 0.000 2.419 165 D HA 0.277 4.918 4.640 0.000 0.000 0.234 165 D C -0.752 175.650 176.300 0.169 0.000 1.014 165 D CA -0.547 53.626 54.000 0.289 0.000 0.919 165 D CB 1.985 42.879 40.800 0.156 0.000 1.366 165 D HN 0.678 nan 8.370 nan 0.000 0.490 166 Q N 1.275 121.067 119.800 -0.014 0.000 2.398 166 Q HA -0.087 4.253 4.340 0.000 0.000 0.329 166 Q C -0.683 175.157 176.000 -0.267 0.000 1.079 166 Q CA 0.335 55.800 55.803 -0.564 0.000 1.041 166 Q CB 0.380 28.806 28.738 -0.520 0.000 1.084 166 Q HN 0.352 nan 8.270 nan 0.000 0.386 167 D N 2.188 122.439 120.400 -0.247 0.000 2.458 167 D HA -0.009 4.631 4.640 0.000 0.000 0.243 167 D C 0.452 176.684 176.300 -0.112 0.000 1.146 167 D CA 0.501 54.432 54.000 -0.115 0.000 0.877 167 D CB 0.911 41.666 40.800 -0.075 0.000 1.176 167 D HN 0.580 nan 8.370 nan 0.000 0.461 168 S N 4.164 119.825 115.700 -0.064 0.000 2.393 168 S HA -0.302 4.168 4.470 0.000 0.000 0.235 168 S C 1.629 176.199 174.600 -0.051 0.000 1.061 168 S CA 1.645 59.818 58.200 -0.046 0.000 1.129 168 S CB -0.319 62.867 63.200 -0.022 0.000 1.011 168 S HN 0.735 nan 8.310 nan 0.000 0.436 169 K N 1.217 121.590 120.400 -0.044 0.000 2.361 169 K HA -0.066 4.254 4.320 0.000 0.000 0.196 169 K C -0.059 176.506 176.600 -0.058 0.000 1.039 169 K CA 1.269 57.532 56.287 -0.041 0.000 1.001 169 K CB 0.096 32.580 32.500 -0.026 0.000 0.795 169 K HN 0.517 nan 8.250 nan 0.000 0.495 170 D N -0.686 119.666 120.400 -0.079 0.000 2.620 170 D HA 0.059 4.699 4.640 0.000 0.000 0.260 170 D C -0.470 175.736 176.300 -0.157 0.000 1.367 170 D CA -0.294 53.648 54.000 -0.096 0.000 0.805 170 D CB 0.331 41.090 40.800 -0.068 0.000 1.096 170 D HN -0.059 nan 8.370 nan 0.000 0.488 171 S N 0.047 115.632 115.700 -0.191 0.000 3.521 171 S HA -0.159 4.311 4.470 0.000 0.000 0.362 171 S C 0.344 174.725 174.600 -0.364 0.000 1.044 171 S CA 1.286 59.306 58.200 -0.299 0.000 1.091 171 S CB -1.954 61.056 63.200 -0.316 0.000 0.908 171 S HN 0.765 nan 8.310 nan 0.000 0.473 172 T N -1.009 113.367 114.554 -0.297 0.000 2.932 172 T HA 0.770 5.120 4.350 0.000 0.000 0.289 172 T C -0.651 173.875 174.700 -0.289 0.000 1.039 172 T CA -0.708 61.271 62.100 -0.202 0.000 1.024 172 T CB 1.332 70.150 68.868 -0.084 0.000 1.090 172 T HN 0.117 nan 8.240 nan 0.000 0.496 173 Y N -0.188 119.968 120.300 -0.240 0.000 2.485 173 Y HA 0.686 5.237 4.550 0.000 0.000 0.345 173 Y C 0.431 176.059 175.900 -0.454 0.000 0.998 173 Y CA -0.761 57.149 58.100 -0.316 0.000 1.059 173 Y CB 2.654 40.856 38.460 -0.430 0.000 1.234 173 Y HN 0.802 nan 8.280 nan 0.000 0.461 174 S N 2.616 118.332 115.700 0.026 0.000 2.632 174 S HA 0.667 5.137 4.470 0.000 0.000 0.289 174 S C -1.244 173.396 174.600 0.067 0.000 1.115 174 S CA -0.904 57.326 58.200 0.051 0.000 0.889 174 S CB 1.936 65.242 63.200 0.177 0.000 1.116 174 S HN 0.488 nan 8.310 nan 0.000 0.486 175 M N 2.114 121.721 119.600 0.010 0.000 2.518 175 M HA 0.491 4.971 4.480 0.000 0.000 0.300 175 M C -1.153 175.184 176.300 0.062 0.000 1.175 175 M CA -0.436 54.752 55.300 -0.186 0.000 0.890 175 M CB 2.125 34.495 32.600 -0.384 0.000 1.710 175 M HN 0.701 nan 8.290 nan 0.000 0.453 176 S N 1.974 117.696 115.700 0.036 0.000 2.756 176 S HA 0.474 4.944 4.470 0.000 0.000 0.303 176 S C -1.123 173.529 174.600 0.087 0.000 1.135 176 S CA -0.350 57.956 58.200 0.178 0.000 1.066 176 S CB 1.153 64.450 63.200 0.162 0.000 1.008 176 S HN 0.671 nan 8.310 nan 0.000 0.482 177 S N 3.663 119.464 115.700 0.168 0.000 2.442 177 S HA 0.630 5.100 4.470 0.000 0.000 0.297 177 S C -0.262 174.546 174.600 0.346 0.000 1.131 177 S CA -0.239 58.111 58.200 0.250 0.000 1.092 177 S CB 1.021 64.415 63.200 0.325 0.000 0.998 177 S HN 0.771 nan 8.310 nan 0.000 0.478 178 T N 4.960 119.632 114.554 0.198 0.000 2.859 178 T HA 0.470 4.820 4.350 0.000 0.000 0.281 178 T C -0.810 173.841 174.700 -0.082 0.000 1.005 178 T CA -0.453 61.700 62.100 0.088 0.000 1.025 178 T CB 0.757 69.638 68.868 0.022 0.000 0.977 178 T HN 0.592 nan 8.240 nan 0.000 0.458 179 L N 3.380 124.376 121.223 -0.378 0.000 2.305 179 L HA 0.509 4.849 4.340 0.000 0.000 0.284 179 L C -0.451 176.224 176.870 -0.325 0.000 1.013 179 L CA -0.429 54.075 54.840 -0.559 0.000 0.819 179 L CB 1.320 42.687 42.059 -1.153 0.000 1.227 179 L HN 0.625 nan 8.230 nan 0.000 0.417 180 T N 5.838 120.274 114.554 -0.196 0.000 2.771 180 T HA 0.538 4.888 4.350 0.000 0.000 0.281 180 T C -0.030 174.602 174.700 -0.113 0.000 0.982 180 T CA -0.318 61.691 62.100 -0.152 0.000 0.978 180 T CB 1.244 70.052 68.868 -0.100 0.000 0.930 180 T HN 0.381 nan 8.240 nan 0.000 0.447 181 L N 1.909 123.064 121.223 -0.113 0.000 2.304 181 L HA 0.599 4.939 4.340 0.000 0.000 0.268 181 L C 0.436 177.291 176.870 -0.025 0.000 1.010 181 L CA -1.173 53.650 54.840 -0.029 0.000 0.813 181 L CB 1.654 43.753 42.059 0.068 0.000 1.315 181 L HN 0.530 nan 8.230 nan 0.000 0.445 182 T N -0.694 113.882 114.554 0.038 0.000 2.845 182 T HA 0.097 4.447 4.350 0.000 0.000 0.288 182 T C 0.864 175.608 174.700 0.074 0.000 0.980 182 T CA -0.631 61.490 62.100 0.035 0.000 1.071 182 T CB 1.684 70.579 68.868 0.045 0.000 0.941 182 T HN 0.574 nan 8.240 nan 0.000 0.487 183 K N 1.540 121.962 120.400 0.036 0.000 2.228 183 K HA -0.254 4.066 4.320 0.000 0.000 0.205 183 K C 1.336 178.014 176.600 0.129 0.000 1.045 183 K CA 1.662 57.993 56.287 0.073 0.000 0.931 183 K CB 0.060 32.580 32.500 0.033 0.000 0.727 183 K HN 0.529 nan 8.250 nan 0.000 0.458 184 D N 0.385 120.836 120.400 0.086 0.000 2.154 184 D HA -0.128 4.512 4.640 0.000 0.000 0.211 184 D C 1.645 177.999 176.300 0.090 0.000 0.977 184 D CA 0.962 55.005 54.000 0.071 0.000 0.869 184 D CB -0.021 40.804 40.800 0.041 0.000 1.022 184 D HN 0.301 nan 8.370 nan 0.000 0.461 185 E N -0.944 119.324 120.200 0.114 0.000 2.333 185 E HA -0.194 4.156 4.350 0.000 0.000 0.198 185 E C 1.820 178.561 176.600 0.235 0.000 1.007 185 E CA 0.348 56.840 56.400 0.154 0.000 0.845 185 E CB -0.065 29.749 29.700 0.190 0.000 0.766 185 E HN 0.398 nan 8.360 nan 0.000 0.507 186 Y N 1.558 121.919 120.300 0.103 0.000 2.062 186 Y HA -0.235 4.315 4.550 -0.000 0.000 0.272 186 Y C 2.025 178.013 175.900 0.148 0.000 1.117 186 Y CA 2.168 60.348 58.100 0.132 0.000 1.095 186 Y CB -0.075 38.395 38.460 0.018 0.000 0.985 186 Y HN 0.017 nan 8.280 nan 0.000 0.479 187 E N 0.073 120.302 120.200 0.049 0.000 2.301 187 E HA -0.310 4.040 4.350 0.000 0.000 0.202 187 E C 2.081 178.593 176.600 -0.146 0.000 1.017 187 E CA 1.288 57.642 56.400 -0.077 0.000 0.831 187 E CB -0.223 29.494 29.700 0.029 0.000 0.742 187 E HN 0.523 nan 8.360 nan 0.000 0.491 188 R N -0.032 120.342 120.500 -0.211 0.000 2.081 188 R HA -0.046 4.295 4.340 0.000 0.000 0.235 188 R C 0.978 176.941 176.300 -0.562 0.000 1.131 188 R CA 0.977 56.815 56.100 -0.437 0.000 0.960 188 R CB -0.053 29.866 30.300 -0.636 0.000 0.856 188 R HN 0.282 nan 8.270 nan 0.000 0.436 189 H N -1.014 118.011 119.070 -0.075 0.000 2.567 189 H HA 0.225 4.782 4.556 0.001 0.000 0.345 189 H C 0.231 175.431 175.328 -0.214 0.000 1.169 189 H CA -0.526 55.429 56.048 -0.156 0.000 1.227 189 H CB 1.433 31.060 29.762 -0.226 0.000 1.607 189 H HN 0.152 nan 8.280 nan 0.000 0.534 190 N N 0.355 118.992 118.700 -0.106 0.000 2.324 190 N HA -0.032 4.708 4.740 0.000 0.000 0.192 190 N C 0.142 175.517 175.510 -0.225 0.000 1.046 190 N CA -0.074 52.921 53.050 -0.091 0.000 0.898 190 N CB 0.075 38.540 38.487 -0.037 0.000 1.079 190 N HN 0.251 nan 8.380 nan 0.000 0.456 191 S N 0.570 116.127 115.700 -0.238 0.000 2.593 191 S HA -0.040 4.430 4.470 0.000 0.000 0.300 191 S C -0.963 173.301 174.600 -0.560 0.000 1.267 191 S CA 0.490 58.560 58.200 -0.216 0.000 1.065 191 S CB -0.152 62.965 63.200 -0.138 0.000 0.807 191 S HN 0.168 nan 8.310 nan 0.000 0.499 192 Y N 1.529 121.900 120.300 0.119 0.000 2.338 192 Y HA 0.323 4.873 4.550 -0.000 0.000 0.328 192 Y C 0.642 176.691 175.900 0.247 0.000 0.965 192 Y CA -0.494 57.730 58.100 0.206 0.000 1.208 192 Y CB 1.817 40.419 38.460 0.235 0.000 1.132 192 Y HN 0.449 nan 8.280 nan 0.000 0.469 193 T N 3.651 118.403 114.554 0.331 0.000 2.797 193 T HA 0.284 4.634 4.350 0.000 0.000 0.279 193 T C -0.959 173.760 174.700 0.032 0.000 0.991 193 T CA -0.422 61.776 62.100 0.163 0.000 0.979 193 T CB 0.499 69.395 68.868 0.046 0.000 0.943 193 T HN 0.758 nan 8.240 nan 0.000 0.444 194 c N 4.964 123.370 118.600 -0.322 0.000 2.307 194 c HA 0.718 5.289 4.570 0.000 0.000 0.340 194 c C -0.095 173.696 174.090 -0.499 0.000 1.275 194 c CA -0.399 55.374 56.329 -0.928 0.000 1.811 194 c CB -0.730 41.174 42.510 -1.010 0.000 2.372 194 c HN 0.995 nan 8.230 nan 0.000 0.531 195 E N 4.234 124.185 120.200 -0.416 0.000 2.274 195 E HA 0.617 4.967 4.350 0.000 0.000 0.269 195 E C -1.079 175.399 176.600 -0.204 0.000 0.891 195 E CA -0.361 55.897 56.400 -0.237 0.000 0.784 195 E CB 1.768 31.379 29.700 -0.148 0.000 1.225 195 E HN 0.961 nan 8.360 nan 0.000 0.412 196 A N 3.282 125.995 122.820 -0.180 0.000 2.312 196 A HA 0.591 4.911 4.320 0.000 0.000 0.326 196 A C -0.300 177.220 177.584 -0.108 0.000 1.172 196 A CA -0.410 51.531 52.037 -0.160 0.000 0.821 196 A CB 1.790 20.676 19.000 -0.191 0.000 1.166 196 A HN 0.513 nan 8.150 nan 0.000 0.493 197 T N 2.029 116.532 114.554 -0.086 0.000 2.824 197 T HA 0.513 4.863 4.350 0.000 0.000 0.280 197 T C -0.983 173.677 174.700 -0.067 0.000 0.995 197 T CA -0.116 61.940 62.100 -0.072 0.000 1.009 197 T CB 0.217 69.046 68.868 -0.065 0.000 0.955 197 T HN 0.659 nan 8.240 nan 0.000 0.452 198 H N 3.183 122.180 119.070 -0.121 0.000 2.877 198 H HA 0.262 4.818 4.556 0.000 0.000 0.347 198 H C 0.854 176.135 175.328 -0.079 0.000 1.042 198 H CA -0.548 55.415 56.048 -0.142 0.000 1.276 198 H CB 1.541 31.176 29.762 -0.212 0.000 1.681 198 H HN 0.699 nan 8.280 nan 0.000 0.521 199 K N 2.221 121.786 120.400 -1.393 0.000 2.227 199 K HA -0.189 4.131 4.320 0.000 0.000 0.208 199 K C 0.634 177.126 176.600 -0.179 0.000 1.045 199 K CA 2.453 58.404 56.287 -0.559 0.000 0.931 199 K CB 0.000 32.270 32.500 -0.384 0.000 0.721 199 K HN 0.592 nan 8.250 nan 0.000 0.469 200 T N -0.968 113.617 114.554 0.051 0.000 3.194 200 T HA 0.068 4.418 4.350 0.000 0.000 0.251 200 T C 0.536 175.274 174.700 0.064 0.000 1.132 200 T CA 0.046 62.223 62.100 0.127 0.000 1.028 200 T CB 0.180 69.190 68.868 0.237 0.000 0.976 200 T HN 0.115 nan 8.240 nan 0.000 0.535 201 S N 0.391 116.098 115.700 0.011 0.000 2.588 201 S HA 0.476 4.946 4.470 0.000 0.000 0.275 201 S C 0.070 174.653 174.600 -0.027 0.000 1.130 201 S CA -0.734 57.467 58.200 0.001 0.000 0.855 201 S CB 1.624 64.829 63.200 0.009 0.000 1.116 201 S HN 0.191 nan 8.310 nan 0.000 0.472 202 T N 1.219 115.759 114.554 -0.022 0.000 3.243 202 T HA 0.442 4.792 4.350 0.000 0.000 0.264 202 T C -0.140 174.544 174.700 -0.027 0.000 1.000 202 T CA -0.122 61.961 62.100 -0.028 0.000 0.901 202 T CB -0.645 68.210 68.868 -0.022 0.000 1.083 202 T HN 0.812 nan 8.240 nan 0.000 0.559 203 S N -0.088 115.595 115.700 -0.028 0.000 2.567 203 S HA 0.616 5.086 4.470 0.000 0.000 0.270 203 S C -3.568 171.011 174.600 -0.036 0.000 1.152 203 S CA -1.473 56.709 58.200 -0.031 0.000 0.835 203 S CB 1.218 64.403 63.200 -0.025 0.000 1.115 203 S HN -0.075 nan 8.310 nan 0.000 0.459 204 P HA 0.369 nan 4.420 nan 0.000 0.281 204 P C -0.674 176.590 177.300 -0.060 0.000 1.252 204 P CA -0.584 62.484 63.100 -0.053 0.000 0.778 204 P CB 0.351 32.020 31.700 -0.052 0.000 0.895 205 I N 4.616 125.142 120.570 -0.074 0.000 2.533 205 I HA 0.077 4.247 4.170 0.000 0.000 0.284 205 I C 0.156 176.209 176.117 -0.107 0.000 1.109 205 I CA 0.527 61.774 61.300 -0.089 0.000 1.412 205 I CB 0.171 38.108 38.000 -0.105 0.000 1.396 205 I HN 0.140 nan 8.210 nan 0.000 0.543 206 V N 0.000 119.856 119.914 -0.096 0.000 2.409 206 V HA 0.000 4.120 4.120 0.000 0.000 0.244 206 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 206 V CB 0.000 31.781 31.823 -0.070 0.000 1.184 206 V HN 0.000 nan 8.190 nan 0.000 0.556