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 2aj3_1_E DATA FIRST_RESID 2 DATA SEQUENCE LQMTQSPSFL SASVGDRVSI TcRASQDIQK FLAWYQLTPG DAPKLLMYSA DATA SEQUENCE STLQSGVPSR FSGSGSGTEF TLTISGLQPE DFATYYcQHL KRYPYTFGQG DATA SEQUENCE TKLEISRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDNKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.848 176.870 -0.036 0.000 1.165 2 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 2 L CB 0.000 41.931 42.059 -0.213 0.000 0.961 3 Q N 4.417 124.214 119.800 -0.006 0.000 2.345 3 Q HA 0.761 4.643 4.340 -0.764 0.000 0.268 3 Q C -1.440 174.590 176.000 0.049 0.000 1.054 3 Q CA -0.992 54.836 55.803 0.042 0.000 0.835 3 Q CB 1.851 30.617 28.738 0.048 0.000 1.339 3 Q HN 0.660 nan 8.270 nan 0.000 0.447 4 M N 1.925 121.577 119.600 0.087 0.000 2.404 4 M HA 0.399 4.421 4.480 -0.764 0.000 0.338 4 M C -0.931 175.426 176.300 0.095 0.000 1.150 4 M CA -0.375 54.980 55.300 0.092 0.000 1.016 4 M CB 1.570 34.233 32.600 0.105 0.000 1.672 4 M HN 0.553 nan 8.290 nan 0.000 0.448 5 T N 2.545 117.156 114.554 0.094 0.000 2.864 5 T HA 0.414 4.306 4.350 -0.764 0.000 0.299 5 T C -0.386 174.378 174.700 0.107 0.000 1.011 5 T CA -0.565 61.589 62.100 0.090 0.000 0.975 5 T CB 1.654 70.566 68.868 0.074 0.000 0.962 5 T HN 0.569 nan 8.240 nan 0.000 0.448 6 Q N 2.204 122.068 119.800 0.106 0.000 2.226 6 Q HA 0.729 4.611 4.340 -0.764 0.000 0.256 6 Q C -0.786 175.265 176.000 0.085 0.000 0.962 6 Q CA -0.581 55.300 55.803 0.130 0.000 0.887 6 Q CB 1.158 29.980 28.738 0.139 0.000 1.282 6 Q HN 0.825 nan 8.270 nan 0.000 0.449 7 S N 2.176 117.931 115.700 0.092 0.000 2.558 7 S HA 0.564 4.575 4.470 -0.764 0.000 0.277 7 S C -2.960 171.664 174.600 0.040 0.000 1.143 7 S CA -1.140 57.087 58.200 0.046 0.000 0.865 7 S CB 1.773 65.001 63.200 0.046 0.000 1.102 7 S HN 0.516 nan 8.310 nan 0.000 0.454 8 P HA 0.386 nan 4.420 nan 0.000 0.275 8 P C 0.321 177.584 177.300 -0.062 0.000 1.266 8 P CA -0.437 62.665 63.100 0.004 0.000 0.793 8 P CB 0.743 32.462 31.700 0.031 0.000 1.074 9 S N -1.039 114.579 115.700 -0.137 0.000 2.388 9 S HA 0.134 4.146 4.470 -0.764 0.000 0.223 9 S C 0.347 174.526 174.600 -0.702 0.000 1.034 9 S CA 1.009 58.944 58.200 -0.442 0.000 0.963 9 S CB -0.390 62.489 63.200 -0.535 0.000 0.827 9 S HN 0.405 nan 8.310 nan 0.000 0.481 10 F N 0.215 120.197 119.950 0.053 0.000 2.563 10 F HA 0.743 4.815 4.527 -0.758 0.000 0.316 10 F C -0.603 175.239 175.800 0.070 0.000 1.076 10 F CA -1.146 56.894 58.000 0.067 0.000 0.921 10 F CB 1.645 40.681 39.000 0.061 0.000 1.209 10 F HN -0.109 nan 8.300 nan 0.000 0.462 11 L N 1.270 122.661 121.223 0.281 0.000 2.482 11 L HA 0.687 4.568 4.340 -0.764 0.000 0.263 11 L C -1.202 175.810 176.870 0.237 0.000 0.957 11 L CA -0.082 54.874 54.840 0.193 0.000 0.836 11 L CB 2.344 44.466 42.059 0.105 0.000 1.324 11 L HN 0.524 nan 8.230 nan 0.000 0.406 12 S N 3.658 119.487 115.700 0.215 0.000 2.566 12 S HA 0.926 4.937 4.470 -0.764 0.000 0.324 12 S C -0.402 174.336 174.600 0.230 0.000 1.081 12 S CA -0.279 58.079 58.200 0.263 0.000 1.105 12 S CB 1.321 64.670 63.200 0.249 0.000 0.981 12 S HN 0.853 nan 8.310 nan 0.000 0.464 13 A N 2.535 125.542 122.820 0.312 0.000 2.435 13 A HA 0.920 4.782 4.320 -0.764 0.000 0.296 13 A C -0.412 177.360 177.584 0.314 0.000 1.147 13 A CA -0.823 51.359 52.037 0.242 0.000 0.775 13 A CB 1.354 20.436 19.000 0.138 0.000 1.340 13 A HN 0.575 nan 8.150 nan 0.000 0.427 14 S N -0.190 115.632 115.700 0.203 0.000 2.472 14 S HA 0.473 4.484 4.470 -0.764 0.000 0.303 14 S C -0.157 174.557 174.600 0.189 0.000 1.099 14 S CA -0.574 57.721 58.200 0.158 0.000 1.077 14 S CB 1.518 64.757 63.200 0.065 0.000 1.031 14 S HN 0.701 nan 8.310 nan 0.000 0.487 15 V N 2.922 122.953 119.914 0.194 0.000 2.644 15 V HA 0.225 3.886 4.120 -0.764 0.000 0.303 15 V C 1.502 177.643 176.094 0.079 0.000 1.058 15 V CA 1.993 64.398 62.300 0.175 0.000 1.228 15 V CB -0.300 31.589 31.823 0.110 0.000 0.861 15 V HN 1.332 nan 8.190 nan 0.000 0.484 16 G N 3.691 112.519 108.800 0.046 0.000 2.238 16 G HA2 -0.163 3.338 3.960 -0.764 0.000 0.217 16 G HA3 -0.163 3.338 3.960 -0.764 0.000 0.217 16 G C -0.040 174.850 174.900 -0.017 0.000 0.996 16 G CA -0.009 45.094 45.100 0.005 0.000 0.632 16 G HN 0.656 nan 8.290 nan 0.000 0.503 17 D N 0.192 120.587 120.400 -0.009 0.000 2.371 17 D HA 0.453 4.634 4.640 -0.764 0.000 0.242 17 D C 0.755 177.006 176.300 -0.082 0.000 1.218 17 D CA -0.111 53.870 54.000 -0.031 0.000 0.945 17 D CB 0.583 41.378 40.800 -0.007 0.000 1.137 17 D HN 0.377 nan 8.370 nan 0.000 0.464 18 R N 0.543 120.992 120.500 -0.085 0.000 2.346 18 R HA 0.478 4.360 4.340 -0.764 0.000 0.311 18 R C -1.451 174.767 176.300 -0.136 0.000 0.983 18 R CA -0.533 55.494 56.100 -0.121 0.000 0.880 18 R CB 0.703 30.945 30.300 -0.097 0.000 1.100 18 R HN 0.150 nan 8.270 nan 0.000 0.453 19 V N 2.824 122.619 119.914 -0.198 0.000 2.604 19 V HA 0.393 4.054 4.120 -0.764 0.000 0.305 19 V C -0.664 175.286 176.094 -0.240 0.000 1.043 19 V CA -0.548 61.623 62.300 -0.215 0.000 0.888 19 V CB 2.272 33.924 31.823 -0.284 0.000 0.995 19 V HN 0.812 nan 8.190 nan 0.000 0.429 20 S N 5.129 120.712 115.700 -0.195 0.000 2.707 20 S HA 0.646 4.658 4.470 -0.764 0.000 0.303 20 S C -0.658 173.835 174.600 -0.179 0.000 1.132 20 S CA -0.338 57.744 58.200 -0.197 0.000 1.046 20 S CB 1.043 64.165 63.200 -0.130 0.000 1.004 20 S HN 0.522 nan 8.310 nan 0.000 0.483 21 I N 3.633 124.049 120.570 -0.257 0.000 2.339 21 I HA 0.330 4.041 4.170 -0.764 0.000 0.290 21 I C 0.602 176.685 176.117 -0.057 0.000 0.994 21 I CA -0.441 60.754 61.300 -0.174 0.000 1.191 21 I CB 1.679 39.517 38.000 -0.270 0.000 1.343 21 I HN 0.549 nan 8.210 nan 0.000 0.458 22 T N 2.153 116.761 114.554 0.091 0.000 2.929 22 T HA 0.518 4.409 4.350 -0.764 0.000 0.284 22 T C -0.564 174.340 174.700 0.339 0.000 1.014 22 T CA -0.736 61.484 62.100 0.200 0.000 1.051 22 T CB 1.841 70.772 68.868 0.105 0.000 1.028 22 T HN 0.667 nan 8.240 nan 0.000 0.485 23 c N 3.097 121.939 118.600 0.402 0.000 2.516 23 c HA 0.726 4.838 4.570 -0.764 0.000 0.338 23 c C -0.307 173.945 174.090 0.269 0.000 1.132 23 c CA -0.699 55.823 56.329 0.321 0.000 1.310 23 c CB 0.341 43.005 42.510 0.257 0.000 1.898 23 c HN 1.149 nan 8.230 nan 0.000 0.452 24 R N 3.708 124.314 120.500 0.177 0.000 2.407 24 R HA 0.770 4.652 4.340 -0.764 0.000 0.303 24 R C -0.357 176.023 176.300 0.134 0.000 0.981 24 R CA -0.032 56.150 56.100 0.137 0.000 0.905 24 R CB 1.521 31.870 30.300 0.081 0.000 1.099 24 R HN 0.913 nan 8.270 nan 0.000 0.459 25 A N 1.806 124.709 122.820 0.139 0.000 2.304 25 A HA 0.255 4.116 4.320 -0.764 0.000 0.323 25 A C 0.816 178.430 177.584 0.051 0.000 1.195 25 A CA -0.493 51.607 52.037 0.105 0.000 0.826 25 A CB 1.294 20.394 19.000 0.166 0.000 1.184 25 A HN 0.953 nan 8.150 nan 0.000 0.496 26 S N 1.809 117.524 115.700 0.024 0.000 2.469 26 S HA -0.064 3.947 4.470 -0.764 0.000 0.238 26 S C 0.596 175.197 174.600 0.001 0.000 0.998 26 S CA 1.210 59.417 58.200 0.012 0.000 0.957 26 S CB -0.231 62.972 63.200 0.006 0.000 0.764 26 S HN 0.761 nan 8.310 nan 0.000 0.514 27 Q N 0.278 120.075 119.800 -0.006 0.000 2.456 27 Q HA 0.392 4.273 4.340 -0.764 0.000 0.284 27 Q C -1.853 174.156 176.000 0.016 0.000 1.061 27 Q CA -0.920 54.879 55.803 -0.007 0.000 0.799 27 Q CB 1.529 30.248 28.738 -0.032 0.000 1.445 27 Q HN 0.269 nan 8.270 nan 0.000 0.411 28 D N 1.528 121.942 120.400 0.024 0.000 2.434 28 D HA 0.060 4.241 4.640 -0.764 0.000 0.252 28 D C 0.148 176.497 176.300 0.082 0.000 1.185 28 D CA 0.312 54.344 54.000 0.053 0.000 0.886 28 D CB 0.435 41.257 40.800 0.036 0.000 1.148 28 D HN 0.543 nan 8.370 nan 0.000 0.483 29 I N -0.334 120.330 120.570 0.156 0.000 3.707 29 I HA 0.165 3.876 4.170 -0.764 0.000 0.330 29 I C 0.421 176.676 176.117 0.229 0.000 1.572 29 I CA -0.734 60.676 61.300 0.183 0.000 1.104 29 I CB 0.023 38.093 38.000 0.116 0.000 1.240 29 I HN 0.259 nan 8.210 nan 0.000 0.475 30 Q N 2.574 122.476 119.800 0.171 0.000 2.159 30 Q HA -0.342 3.540 4.340 -0.764 0.000 0.399 30 Q C 0.238 176.296 176.000 0.097 0.000 0.621 30 Q CA 2.008 57.844 55.803 0.057 0.000 0.969 30 Q CB -1.394 27.284 28.738 -0.100 0.000 2.401 30 Q HN 0.726 nan 8.270 nan 0.000 0.869 31 K N -0.285 119.998 120.400 -0.195 0.000 2.734 31 K HA 0.315 4.176 4.320 -0.764 0.000 0.200 31 K C -0.604 175.785 176.600 -0.352 0.000 1.120 31 K CA -0.145 56.044 56.287 -0.163 0.000 1.067 31 K CB 0.466 32.880 32.500 -0.143 0.000 0.771 31 K HN 0.055 nan 8.250 nan 0.000 0.481 32 F N 2.155 122.025 119.950 -0.134 0.000 2.640 32 F HA 0.297 4.351 4.527 -0.788 0.000 0.354 32 F C -0.110 175.496 175.800 -0.324 0.000 1.213 32 F CA -0.423 57.467 58.000 -0.184 0.000 1.314 32 F CB 0.045 38.956 39.000 -0.148 0.000 1.679 32 F HN 0.013 nan 8.300 nan 0.000 0.622 33 L N 1.050 122.103 121.223 -0.282 0.000 2.472 33 L HA 0.916 4.797 4.340 -0.764 0.000 0.260 33 L C -1.261 175.391 176.870 -0.363 0.000 0.963 33 L CA -0.461 54.097 54.840 -0.470 0.000 0.829 33 L CB 1.815 43.296 42.059 -0.964 0.000 1.348 33 L HN 0.228 nan 8.230 nan 0.000 0.408 34 A N 2.705 125.287 122.820 -0.395 0.000 2.479 34 A HA 0.844 4.705 4.320 -0.764 0.000 0.296 34 A C -2.350 174.913 177.584 -0.535 0.000 1.121 34 A CA -0.473 51.366 52.037 -0.330 0.000 0.743 34 A CB 1.164 20.016 19.000 -0.247 0.000 1.323 34 A HN 0.700 nan 8.150 nan 0.000 0.415 35 W N -0.218 120.905 121.300 -0.296 0.000 2.702 35 W HA 0.674 4.922 4.660 -0.688 0.000 0.331 35 W C -1.275 175.037 176.519 -0.345 0.000 1.049 35 W CA 0.039 57.300 57.345 -0.140 0.000 1.230 35 W CB 1.520 30.990 29.460 0.017 0.000 1.408 35 W HN 0.598 nan 8.180 nan 0.000 0.492 36 Y N 1.115 121.693 120.300 0.463 0.000 2.485 36 Y HA 0.402 4.427 4.550 -0.874 0.000 0.345 36 Y C -0.074 176.004 175.900 0.297 0.000 0.998 36 Y CA -1.360 56.931 58.100 0.317 0.000 1.059 36 Y CB 2.103 40.704 38.460 0.235 0.000 1.234 36 Y HN 0.278 nan 8.280 nan 0.000 0.461 37 Q N 2.677 122.633 119.800 0.260 0.000 2.333 37 Q HA 0.550 4.431 4.340 -0.764 0.000 0.268 37 Q C -2.097 173.904 176.000 0.001 0.000 1.007 37 Q CA -0.868 54.900 55.803 -0.058 0.000 0.810 37 Q CB 1.065 29.739 28.738 -0.105 0.000 1.264 37 Q HN 0.673 nan 8.270 nan 0.000 0.452 38 L N 3.136 124.350 121.223 -0.015 0.000 2.305 38 L HA 0.490 4.371 4.340 -0.764 0.000 0.284 38 L C -0.349 176.523 176.870 0.004 0.000 1.013 38 L CA -0.053 54.807 54.840 0.034 0.000 0.819 38 L CB 2.143 44.262 42.059 0.100 0.000 1.227 38 L HN 0.556 nan 8.230 nan 0.000 0.417 39 T N 3.912 118.473 114.554 0.012 0.000 2.823 39 T HA 0.456 4.347 4.350 -0.764 0.000 0.279 39 T C -2.534 172.188 174.700 0.037 0.000 0.998 39 T CA -1.356 60.761 62.100 0.029 0.000 0.994 39 T CB 1.650 70.538 68.868 0.033 0.000 0.960 39 T HN 0.221 nan 8.240 nan 0.000 0.448 40 P HA 0.198 nan 4.420 nan 0.000 0.258 40 P C 0.997 178.316 177.300 0.032 0.000 1.187 40 P CA 1.124 64.251 63.100 0.044 0.000 0.767 40 P CB 0.043 31.776 31.700 0.056 0.000 0.770 41 G N 2.296 111.109 108.800 0.022 0.000 2.213 41 G HA2 -0.174 3.327 3.960 -0.764 0.000 0.236 41 G HA3 -0.174 3.327 3.960 -0.764 0.000 0.236 41 G C -0.094 174.813 174.900 0.012 0.000 0.991 41 G CA -0.318 44.791 45.100 0.016 0.000 0.629 41 G HN 0.502 nan 8.290 nan 0.000 0.517 42 D N 0.747 121.155 120.400 0.014 0.000 2.252 42 D HA 0.688 4.869 4.640 -0.764 0.000 0.245 42 D C 0.637 176.940 176.300 0.005 0.000 1.009 42 D CA 0.534 54.541 54.000 0.012 0.000 0.870 42 D CB 1.470 42.282 40.800 0.019 0.000 1.251 42 D HN 0.655 nan 8.370 nan 0.000 0.460 43 A N 2.139 124.961 122.820 0.003 0.000 2.498 43 A HA 0.380 4.241 4.320 -0.764 0.000 0.239 43 A C -2.052 175.536 177.584 0.006 0.000 1.068 43 A CA -0.722 51.312 52.037 -0.004 0.000 0.766 43 A CB -0.510 18.489 19.000 -0.001 0.000 1.003 43 A HN 0.343 nan 8.150 nan 0.000 0.497 44 P HA 0.088 nan 4.420 nan 0.000 0.264 44 P C -0.443 176.913 177.300 0.093 0.000 1.183 44 P CA 0.375 63.487 63.100 0.020 0.000 0.763 44 P CB 0.376 32.034 31.700 -0.071 0.000 0.807 45 K N 3.192 123.680 120.400 0.146 0.000 2.274 45 K HA 0.377 4.238 4.320 -0.764 0.000 0.262 45 K C -0.857 175.882 176.600 0.231 0.000 0.961 45 K CA -0.990 55.386 56.287 0.148 0.000 0.833 45 K CB 0.686 33.224 32.500 0.063 0.000 1.102 45 K HN 0.244 nan 8.250 nan 0.000 0.436 46 L N 5.892 127.238 121.223 0.204 0.000 2.360 46 L HA 0.167 4.048 4.340 -0.764 0.000 0.276 46 L C -0.150 176.714 176.870 -0.010 0.000 1.121 46 L CA 0.546 55.430 54.840 0.073 0.000 0.845 46 L CB 0.522 42.639 42.059 0.097 0.000 1.143 46 L HN 0.896 nan 8.230 nan 0.000 0.452 47 L N 4.061 125.248 121.223 -0.061 0.000 2.526 47 L HA 0.370 4.251 4.340 -0.764 0.000 0.210 47 L C 0.207 177.076 176.870 -0.003 0.000 1.048 47 L CA 0.069 54.866 54.840 -0.072 0.000 0.852 47 L CB 0.216 42.237 42.059 -0.063 0.000 1.128 47 L HN 0.632 nan 8.230 nan 0.000 0.482 48 M N -0.625 119.017 119.600 0.069 0.000 2.520 48 M HA 0.432 4.453 4.480 -0.764 0.000 0.283 48 M C -1.792 174.591 176.300 0.137 0.000 1.237 48 M CA -0.652 54.713 55.300 0.107 0.000 0.885 48 M CB 2.121 34.866 32.600 0.241 0.000 1.727 48 M HN 0.071 nan 8.290 nan 0.000 0.468 49 Y N -0.281 120.014 120.300 -0.008 0.000 2.655 49 Y HA 0.717 4.801 4.550 -0.776 0.000 0.336 49 Y C 0.123 176.001 175.900 -0.036 0.000 1.154 49 Y CA -1.091 56.976 58.100 -0.055 0.000 1.055 49 Y CB 0.968 39.395 38.460 -0.055 0.000 1.295 49 Y HN 0.738 nan 8.280 nan 0.000 0.465 50 S N 0.130 115.880 115.700 0.083 0.000 3.587 50 S HA -0.114 3.897 4.470 -0.764 0.000 0.337 50 S C 1.114 175.667 174.600 -0.079 0.000 1.119 50 S CA 1.633 59.811 58.200 -0.038 0.000 0.976 50 S CB -1.835 61.347 63.200 -0.030 0.000 0.922 50 S HN 2.281 nan 8.310 nan 0.000 0.503 51 A N -1.403 121.384 122.820 -0.054 0.000 2.617 51 A HA -0.370 3.491 4.320 -0.764 0.000 0.236 51 A C 1.725 179.377 177.584 0.113 0.000 0.514 51 A CA 2.556 54.635 52.037 0.069 0.000 1.126 51 A CB -2.146 16.976 19.000 0.203 0.000 1.393 51 A HN 1.430 nan 8.150 nan 0.000 0.693 52 S N -1.218 114.481 115.700 -0.002 0.000 2.559 52 S HA 0.249 4.261 4.470 -0.764 0.000 0.226 52 S C 0.577 175.101 174.600 -0.127 0.000 1.030 52 S CA 0.631 58.814 58.200 -0.029 0.000 0.956 52 S CB 0.572 63.760 63.200 -0.021 0.000 0.900 52 S HN 0.770 nan 8.310 nan 0.000 0.510 53 T N 3.372 117.756 114.554 -0.283 0.000 2.799 53 T HA 0.289 4.181 4.350 -0.764 0.000 0.296 53 T C -0.065 174.364 174.700 -0.451 0.000 0.947 53 T CA 0.031 61.856 62.100 -0.458 0.000 1.141 53 T CB 0.382 68.745 68.868 -0.842 0.000 0.891 53 T HN 0.216 nan 8.240 nan 0.000 0.533 54 L N 3.582 124.669 121.223 -0.227 0.000 2.367 54 L HA 0.207 4.088 4.340 -0.764 0.000 0.275 54 L C 0.748 177.593 176.870 -0.041 0.000 1.129 54 L CA -0.592 54.184 54.840 -0.106 0.000 0.839 54 L CB 1.025 43.060 42.059 -0.040 0.000 1.133 54 L HN 0.643 nan 8.230 nan 0.000 0.453 55 Q N 3.127 122.948 119.800 0.036 0.000 2.364 55 Q HA 0.073 3.955 4.340 -0.764 0.000 0.267 55 Q C -0.239 175.802 176.000 0.067 0.000 0.999 55 Q CA -0.239 55.648 55.803 0.141 0.000 0.886 55 Q CB 1.032 29.835 28.738 0.108 0.000 1.243 55 Q HN 0.615 nan 8.270 nan 0.000 0.415 56 S N 2.594 118.345 115.700 0.085 0.000 2.525 56 S HA 0.458 4.470 4.470 -0.764 0.000 0.285 56 S C 1.017 175.634 174.600 0.028 0.000 1.283 56 S CA -0.074 58.156 58.200 0.050 0.000 1.072 56 S CB 0.560 63.792 63.200 0.053 0.000 0.867 56 S HN 1.343 nan 8.310 nan 0.000 0.492 57 G N 1.723 110.534 108.800 0.018 0.000 2.307 57 G HA2 -0.238 3.264 3.960 -0.764 0.000 0.210 57 G HA3 -0.238 3.264 3.960 -0.764 0.000 0.210 57 G C 0.002 174.897 174.900 -0.008 0.000 1.005 57 G CA -0.280 44.826 45.100 0.010 0.000 0.634 57 G HN 1.107 nan 8.290 nan 0.000 0.496 58 V N 4.775 124.666 119.914 -0.039 0.000 2.521 58 V HA 0.380 4.042 4.120 -0.764 0.000 0.286 58 V C -0.875 175.223 176.094 0.006 0.000 1.034 58 V CA -0.783 61.451 62.300 -0.110 0.000 1.045 58 V CB 0.834 32.525 31.823 -0.220 0.000 0.974 58 V HN 0.391 nan 8.190 nan 0.000 0.480 59 P HA 0.037 nan 4.420 nan 0.000 0.267 59 P C 0.963 178.403 177.300 0.233 0.000 1.200 59 P CA 0.062 63.276 63.100 0.189 0.000 0.772 59 P CB 0.683 32.533 31.700 0.249 0.000 0.855 60 S N 2.848 118.624 115.700 0.126 0.000 2.465 60 S HA -0.221 3.791 4.470 -0.764 0.000 0.241 60 S C 1.519 176.160 174.600 0.069 0.000 1.000 60 S CA 0.867 59.118 58.200 0.085 0.000 0.964 60 S CB -0.842 62.382 63.200 0.040 0.000 0.763 60 S HN 0.643 nan 8.310 nan 0.000 0.512 61 R N -0.342 120.194 120.500 0.061 0.000 2.316 61 R HA 0.202 4.083 4.340 -0.764 0.000 0.202 61 R C -0.534 175.637 176.300 -0.215 0.000 1.029 61 R CA 0.232 56.275 56.100 -0.094 0.000 1.018 61 R CB -0.573 29.624 30.300 -0.172 0.000 0.888 61 R HN 0.395 nan 8.270 nan 0.000 0.471 62 F N 1.100 121.004 119.950 -0.077 0.000 2.410 62 F HA 0.336 4.406 4.527 -0.763 0.000 0.349 62 F C 0.346 176.076 175.800 -0.116 0.000 1.117 62 F CA -0.627 57.305 58.000 -0.113 0.000 1.104 62 F CB 1.814 40.765 39.000 -0.082 0.000 1.122 62 F HN -0.079 nan 8.300 nan 0.000 0.483 63 S N 2.346 118.034 115.700 -0.021 0.000 2.513 63 S HA 0.878 4.889 4.470 -0.764 0.000 0.299 63 S C -0.406 174.142 174.600 -0.086 0.000 1.087 63 S CA -0.484 57.686 58.200 -0.050 0.000 1.012 63 S CB 1.361 64.513 63.200 -0.080 0.000 1.044 63 S HN 0.883 nan 8.310 nan 0.000 0.485 64 G N 1.491 110.265 108.800 -0.043 0.000 2.524 64 G HA2 0.710 4.211 3.960 -0.764 0.000 0.310 64 G HA3 0.710 4.211 3.960 -0.764 0.000 0.310 64 G C -0.860 174.064 174.900 0.040 0.000 1.279 64 G CA -0.422 44.675 45.100 -0.005 0.000 0.974 64 G HN 1.381 nan 8.290 nan 0.000 0.484 65 S N -0.501 115.267 115.700 0.112 0.000 2.587 65 S HA 0.930 4.941 4.470 -0.764 0.000 0.269 65 S C -0.206 174.500 174.600 0.176 0.000 1.154 65 S CA 0.170 58.430 58.200 0.100 0.000 0.824 65 S CB 1.544 64.759 63.200 0.025 0.000 1.118 65 S HN 2.699 nan 8.310 nan 0.000 0.462 66 G N -0.133 108.717 108.800 0.082 0.000 2.440 66 G HA2 0.451 3.953 3.960 -0.764 0.000 0.684 66 G HA3 0.451 3.953 3.960 -0.764 0.000 0.684 66 G C -0.643 174.239 174.900 -0.030 0.000 1.309 66 G CA -0.050 45.012 45.100 -0.064 0.000 0.931 66 G HN 2.072 nan 8.290 nan 0.000 0.612 67 S N -0.514 114.996 115.700 -0.316 0.000 2.560 67 S HA 0.791 4.802 4.470 -0.764 0.000 0.283 67 S C 0.823 175.274 174.600 -0.248 0.000 1.141 67 S CA 1.375 59.520 58.200 -0.092 0.000 0.902 67 S CB 0.893 64.075 63.200 -0.030 0.000 1.104 67 S HN 3.043 nan 8.310 nan 0.000 0.454 68 G N 3.201 111.987 108.800 -0.024 0.000 3.675 68 G HA2 -0.276 3.226 3.960 -0.764 0.000 0.275 68 G HA3 -0.276 3.226 3.960 -0.764 0.000 0.275 68 G C 0.788 175.673 174.900 -0.026 0.000 1.648 68 G CA 1.074 46.156 45.100 -0.030 0.000 1.093 68 G HN 1.993 nan 8.290 nan 0.000 0.617 69 T N -1.651 112.780 114.554 -0.204 0.000 3.016 69 T HA 0.560 4.451 4.350 -0.764 0.000 0.271 69 T C 0.337 174.911 174.700 -0.211 0.000 0.968 69 T CA 1.177 63.217 62.100 -0.101 0.000 0.891 69 T CB 1.199 70.044 68.868 -0.039 0.000 1.149 69 T HN 0.697 nan 8.240 nan 0.000 0.524 70 E N 0.403 120.283 120.200 -0.532 0.000 2.244 70 E HA 0.556 4.447 4.350 -0.764 0.000 0.260 70 E C -1.792 174.435 176.600 -0.621 0.000 0.884 70 E CA -0.896 55.283 56.400 -0.367 0.000 0.777 70 E CB 1.064 30.651 29.700 -0.189 0.000 1.197 70 E HN 0.274 nan 8.360 nan 0.000 0.416 71 F N 1.685 121.710 119.950 0.125 0.000 2.520 71 F HA 0.442 4.540 4.527 -0.715 0.000 0.322 71 F C 0.029 176.017 175.800 0.313 0.000 1.103 71 F CA -0.656 57.471 58.000 0.213 0.000 0.926 71 F CB 2.503 41.648 39.000 0.241 0.000 1.154 71 F HN 0.131 nan 8.300 nan 0.000 0.453 72 T N 4.324 119.087 114.554 0.348 0.000 2.890 72 T HA 0.447 4.338 4.350 -0.764 0.000 0.295 72 T C -1.129 173.507 174.700 -0.108 0.000 0.993 72 T CA -0.442 61.732 62.100 0.122 0.000 0.979 72 T CB 1.268 70.144 68.868 0.014 0.000 0.967 72 T HN 0.423 nan 8.240 nan 0.000 0.441 73 L N 4.423 125.307 121.223 -0.565 0.000 2.312 73 L HA 0.790 4.672 4.340 -0.764 0.000 0.281 73 L C 0.213 176.763 176.870 -0.534 0.000 1.070 73 L CA 0.226 54.555 54.840 -0.852 0.000 0.805 73 L CB 1.128 42.092 42.059 -1.826 0.000 1.174 73 L HN 0.783 nan 8.230 nan 0.000 0.434 74 T N 3.225 117.552 114.554 -0.378 0.000 2.909 74 T HA 0.698 4.590 4.350 -0.764 0.000 0.299 74 T C -0.597 173.888 174.700 -0.358 0.000 1.073 74 T CA -0.631 61.274 62.100 -0.324 0.000 0.999 74 T CB 1.039 69.775 68.868 -0.219 0.000 1.098 74 T HN 0.477 nan 8.240 nan 0.000 0.477 75 I N 2.280 122.602 120.570 -0.415 0.000 2.410 75 I HA 0.382 4.094 4.170 -0.764 0.000 0.286 75 I C -0.049 175.850 176.117 -0.363 0.000 1.009 75 I CA -0.903 60.075 61.300 -0.536 0.000 1.111 75 I CB 2.138 39.712 38.000 -0.711 0.000 1.262 75 I HN 0.591 nan 8.210 nan 0.000 0.443 76 S N 4.256 119.776 115.700 -0.301 0.000 2.422 76 S HA 0.554 4.565 4.470 -0.764 0.000 0.298 76 S C 0.592 175.087 174.600 -0.174 0.000 1.118 76 S CA -0.285 57.797 58.200 -0.196 0.000 1.083 76 S CB 1.189 64.305 63.200 -0.140 0.000 0.971 76 S HN 1.071 nan 8.310 nan 0.000 0.478 77 G N 3.733 112.450 108.800 -0.139 0.000 2.546 77 G HA2 -0.194 3.307 3.960 -0.764 0.000 0.285 77 G HA3 -0.194 3.307 3.960 -0.764 0.000 0.285 77 G C -0.164 174.669 174.900 -0.111 0.000 1.105 77 G CA -0.689 44.354 45.100 -0.096 0.000 1.189 77 G HN 0.682 nan 8.290 nan 0.000 0.534 78 L N 0.289 121.436 121.223 -0.127 0.000 2.628 78 L HA 0.023 3.904 4.340 -0.764 0.000 0.292 78 L C 0.926 177.796 176.870 -0.000 0.000 1.250 78 L CA 0.640 55.395 54.840 -0.141 0.000 0.892 78 L CB 0.364 42.327 42.059 -0.159 0.000 1.138 78 L HN 0.445 nan 8.230 nan 0.000 0.502 79 Q N 3.924 123.735 119.800 0.018 0.000 2.297 79 Q HA 0.295 4.176 4.340 -0.764 0.000 0.268 79 Q C -1.689 174.474 176.000 0.271 0.000 1.045 79 Q CA -1.963 53.911 55.803 0.118 0.000 0.861 79 Q CB 1.621 30.409 28.738 0.083 0.000 1.344 79 Q HN 0.248 nan 8.270 nan 0.000 0.452 80 P HA -0.219 nan 4.420 nan 0.000 0.216 80 P C 0.746 178.248 177.300 0.337 0.000 1.154 80 P CA 1.567 64.832 63.100 0.274 0.000 0.865 80 P CB 0.375 32.141 31.700 0.110 0.000 0.789 81 E N -1.134 119.208 120.200 0.237 0.000 2.482 81 E HA -0.104 3.787 4.350 -0.764 0.000 0.196 81 E C 0.627 177.378 176.600 0.252 0.000 1.047 81 E CA 0.826 57.356 56.400 0.216 0.000 0.869 81 E CB -0.917 28.879 29.700 0.159 0.000 0.836 81 E HN 0.304 nan 8.360 nan 0.000 0.520 82 D N 0.342 120.889 120.400 0.245 0.000 2.355 82 D HA 0.032 4.213 4.640 -0.764 0.000 0.218 82 D C -0.401 175.962 176.300 0.104 0.000 1.004 82 D CA 0.166 54.277 54.000 0.185 0.000 0.880 82 D CB -0.254 40.515 40.800 -0.052 0.000 0.911 82 D HN 0.124 nan 8.370 nan 0.000 0.528 83 F N 1.022 121.084 119.950 0.187 0.000 2.438 83 F HA 0.484 4.554 4.527 -0.762 0.000 0.360 83 F C 0.876 176.765 175.800 0.148 0.000 1.118 83 F CA -0.326 57.782 58.000 0.181 0.000 1.164 83 F CB 0.701 39.774 39.000 0.122 0.000 1.131 83 F HN -0.156 nan 8.300 nan 0.000 0.527 84 A N 1.494 124.462 122.820 0.246 0.000 2.799 84 A HA 0.691 4.553 4.320 -0.764 0.000 0.308 84 A C -0.569 177.036 177.584 0.036 0.000 1.108 84 A CA -0.441 51.651 52.037 0.091 0.000 0.600 84 A CB 0.535 19.501 19.000 -0.056 0.000 1.452 84 A HN 0.504 nan 8.150 nan 0.000 0.617 85 T N -1.642 112.866 114.554 -0.077 0.000 2.895 85 T HA 0.762 4.653 4.350 -0.764 0.000 0.283 85 T C -1.052 173.489 174.700 -0.264 0.000 1.014 85 T CA -0.233 61.828 62.100 -0.065 0.000 1.037 85 T CB 0.935 69.793 68.868 -0.016 0.000 1.006 85 T HN 0.595 nan 8.240 nan 0.000 0.468 86 Y N 0.397 120.669 120.300 -0.046 0.000 2.485 86 Y HA 0.638 4.724 4.550 -0.772 0.000 0.345 86 Y C -0.908 175.004 175.900 0.020 0.000 0.998 86 Y CA -1.123 57.057 58.100 0.133 0.000 1.059 86 Y CB 2.068 40.635 38.460 0.177 0.000 1.234 86 Y HN 0.692 nan 8.280 nan 0.000 0.461 87 Y N 0.883 121.487 120.300 0.506 0.000 2.457 87 Y HA 0.531 4.619 4.550 -0.769 0.000 0.343 87 Y C -0.289 175.819 175.900 0.346 0.000 0.994 87 Y CA -1.499 56.840 58.100 0.398 0.000 1.031 87 Y CB 1.513 40.142 38.460 0.283 0.000 1.246 87 Y HN 0.771 nan 8.280 nan 0.000 0.449 88 c N 1.554 120.248 118.600 0.157 0.000 2.364 88 c HA 0.820 4.931 4.570 -0.764 0.000 0.356 88 c C -0.482 173.558 174.090 -0.083 0.000 1.201 88 c CA -0.652 55.402 56.329 -0.459 0.000 2.227 88 c CB 1.186 43.045 42.510 -1.084 0.000 2.387 88 c HN 0.902 nan 8.230 nan 0.000 0.546 89 Q N 1.692 121.355 119.800 -0.228 0.000 2.331 89 Q HA 0.386 4.268 4.340 -0.764 0.000 0.272 89 Q C -1.131 174.636 176.000 -0.387 0.000 1.062 89 Q CA -0.250 55.360 55.803 -0.322 0.000 0.806 89 Q CB 1.680 30.209 28.738 -0.348 0.000 1.312 89 Q HN 1.063 nan 8.270 nan 0.000 0.431 90 H N 4.351 123.171 119.070 -0.417 0.000 2.472 90 H HA 0.359 4.544 4.556 -0.618 0.000 0.335 90 H C -0.704 174.259 175.328 -0.609 0.000 1.136 90 H CA -0.727 55.083 56.048 -0.397 0.000 1.264 90 H CB 1.148 30.761 29.762 -0.249 0.000 1.486 90 H HN 0.562 nan 8.280 nan 0.000 0.517 91 L N 3.168 124.100 121.223 -0.485 0.000 3.288 91 L HA 0.107 3.989 4.340 -0.764 0.000 0.293 91 L C 1.401 177.950 176.870 -0.535 0.000 1.294 91 L CA -0.185 54.053 54.840 -1.003 0.000 1.006 91 L CB 0.380 42.066 42.059 -0.621 0.000 1.407 91 L HN 0.601 nan 8.230 nan 0.000 0.592 92 K N 2.626 123.025 120.400 -0.000 0.000 1.980 92 K HA -0.005 3.856 4.320 -0.764 0.000 0.208 92 K C 0.810 177.321 176.600 -0.149 0.000 1.043 92 K CA 1.416 57.642 56.287 -0.102 0.000 0.938 92 K CB 0.359 32.832 32.500 -0.046 0.000 0.724 92 K HN 0.422 nan 8.250 nan 0.000 0.438 93 R N -1.233 119.310 120.500 0.072 0.000 2.604 93 R HA 0.205 4.087 4.340 -0.764 0.000 0.270 93 R C -1.170 175.149 176.300 0.031 0.000 1.052 93 R CA -0.886 55.166 56.100 -0.080 0.000 0.902 93 R CB 0.154 30.410 30.300 -0.074 0.000 1.233 93 R HN -0.137 nan 8.270 nan 0.000 0.455 94 Y N 1.977 122.291 120.300 0.023 0.000 2.702 94 Y HA 0.125 4.205 4.550 -0.783 0.000 0.336 94 Y C -1.387 174.509 175.900 -0.006 0.000 1.235 94 Y CA -0.881 57.125 58.100 -0.157 0.000 1.492 94 Y CB -0.087 38.210 38.460 -0.272 0.000 1.308 94 Y HN 0.457 nan 8.280 nan 0.000 0.589 95 P HA 0.140 nan 4.420 nan 0.000 0.284 95 P C -1.280 176.113 177.300 0.156 0.000 1.253 95 P CA -0.394 62.770 63.100 0.107 0.000 0.800 95 P CB 0.785 32.529 31.700 0.073 0.000 0.961 96 Y N 0.999 121.242 120.300 -0.096 0.000 2.336 96 Y HA 0.379 4.615 4.550 -0.524 0.000 0.331 96 Y C 1.494 177.135 175.900 -0.431 0.000 1.211 96 Y CA -0.383 57.409 58.100 -0.514 0.000 1.346 96 Y CB 0.439 38.611 38.460 -0.481 0.000 1.271 96 Y HN 0.390 nan 8.280 nan 0.000 0.538 97 T N -0.018 114.268 114.554 -0.447 0.000 2.916 97 T HA 0.769 4.660 4.350 -0.764 0.000 0.305 97 T C -1.047 173.511 174.700 -0.237 0.000 1.119 97 T CA -0.847 61.176 62.100 -0.128 0.000 1.008 97 T CB 1.171 70.125 68.868 0.143 0.000 1.129 97 T HN 0.148 nan 8.240 nan 0.000 0.480 98 F N 0.495 120.459 119.950 0.023 0.000 2.497 98 F HA 0.759 5.080 4.527 -0.343 0.000 0.331 98 F C 1.321 177.188 175.800 0.111 0.000 1.060 98 F CA -0.821 57.209 58.000 0.050 0.000 0.989 98 F CB 0.776 39.797 39.000 0.035 0.000 1.245 98 F HN 0.995 nan 8.300 nan 0.000 0.486 99 G N -0.278 108.724 108.800 0.338 0.000 2.606 99 G HA2 0.335 3.836 3.960 -0.764 0.000 0.252 99 G HA3 0.335 3.836 3.960 -0.764 0.000 0.252 99 G C 0.183 175.271 174.900 0.313 0.000 1.206 99 G CA -0.549 44.698 45.100 0.245 0.000 0.861 99 G HN 0.713 nan 8.290 nan 0.000 0.561 100 Q N -0.402 119.512 119.800 0.191 0.000 2.541 100 Q HA 0.347 4.229 4.340 -0.764 0.000 0.215 100 Q C 1.072 177.120 176.000 0.079 0.000 0.977 100 Q CA 0.399 56.301 55.803 0.165 0.000 0.934 100 Q CB -0.473 28.314 28.738 0.082 0.000 0.988 100 Q HN 1.678 nan 8.270 nan 0.000 0.521 101 G N -1.079 107.674 108.800 -0.078 0.000 2.690 101 G HA2 -0.025 3.477 3.960 -0.764 0.000 0.686 101 G HA3 -0.025 3.477 3.960 -0.764 0.000 0.686 101 G C -0.772 173.921 174.900 -0.345 0.000 1.277 101 G CA -0.474 44.255 45.100 -0.617 0.000 0.799 101 G HN 0.246 nan 8.290 nan 0.000 0.613 102 T N 1.402 115.774 114.554 -0.302 0.000 2.928 102 T HA 0.554 4.446 4.350 -0.764 0.000 0.296 102 T C -0.105 174.571 174.700 -0.041 0.000 1.000 102 T CA -0.631 61.385 62.100 -0.140 0.000 0.989 102 T CB 1.779 70.650 68.868 0.004 0.000 1.005 102 T HN 0.684 nan 8.240 nan 0.000 0.442 103 K N 2.965 123.350 120.400 -0.025 0.000 2.240 103 K HA 0.543 4.404 4.320 -0.764 0.000 0.271 103 K C -1.119 175.640 176.600 0.266 0.000 1.018 103 K CA -0.878 55.512 56.287 0.171 0.000 0.874 103 K CB 0.748 33.431 32.500 0.306 0.000 1.098 103 K HN 0.292 nan 8.250 nan 0.000 0.458 104 L N 5.416 126.812 121.223 0.288 0.000 2.283 104 L HA 0.276 4.157 4.340 -0.764 0.000 0.281 104 L C -0.898 176.302 176.870 0.551 0.000 1.033 104 L CA -0.141 54.881 54.840 0.303 0.000 0.848 104 L CB 0.713 42.845 42.059 0.122 0.000 1.226 104 L HN 0.635 nan 8.230 nan 0.000 0.429 105 E N 4.311 124.835 120.200 0.540 0.000 2.212 105 E HA 0.540 4.432 4.350 -0.764 0.000 0.270 105 E C -0.708 176.137 176.600 0.407 0.000 0.956 105 E CA -0.704 55.988 56.400 0.487 0.000 0.825 105 E CB 1.496 31.438 29.700 0.404 0.000 1.167 105 E HN 0.499 nan 8.360 nan 0.000 0.400 106 I N 2.237 122.738 120.570 -0.116 0.000 2.556 106 I HA 0.052 3.763 4.170 -0.764 0.000 0.284 106 I C 0.472 176.544 176.117 -0.075 0.000 1.114 106 I CA -0.186 60.867 61.300 -0.412 0.000 1.418 106 I CB 1.123 38.680 38.000 -0.737 0.000 1.394 106 I HN 0.538 nan 8.210 nan 0.000 0.552 107 S N 6.439 122.131 115.700 -0.013 0.000 2.592 107 S HA 0.476 4.488 4.470 -0.764 0.000 0.271 107 S C -0.136 174.317 174.600 -0.246 0.000 1.326 107 S CA -0.316 57.885 58.200 0.001 0.000 1.024 107 S CB 0.741 63.988 63.200 0.077 0.000 0.921 107 S HN 0.642 nan 8.310 nan 0.000 0.527 108 R N 0.406 120.643 120.500 -0.439 0.000 2.741 108 R HA 0.260 4.141 4.340 -0.764 0.000 0.274 108 R C -1.170 174.920 176.300 -0.350 0.000 1.029 108 R CA -0.574 55.216 56.100 -0.516 0.000 0.880 108 R CB 0.590 30.398 30.300 -0.819 0.000 1.264 108 R HN 0.746 nan 8.270 nan 0.000 0.465 109 T N -0.302 114.136 114.554 -0.192 0.000 2.919 109 T HA 0.263 4.154 4.350 -0.764 0.000 0.302 109 T C 0.553 175.310 174.700 0.096 0.000 1.031 109 T CA -0.653 61.434 62.100 -0.023 0.000 1.127 109 T CB 0.992 69.853 68.868 -0.011 0.000 0.952 109 T HN 0.254 nan 8.240 nan 0.000 0.540 110 V N 2.278 122.310 119.914 0.196 0.000 2.617 110 V HA 0.397 4.058 4.120 -0.764 0.000 0.304 110 V C 0.769 177.010 176.094 0.246 0.000 1.040 110 V CA 0.304 62.778 62.300 0.290 0.000 1.149 110 V CB -0.389 31.538 31.823 0.174 0.000 0.914 110 V HN 1.237 nan 8.190 nan 0.000 0.487 111 A N 4.968 127.996 122.820 0.346 0.000 2.353 111 A HA 0.822 4.684 4.320 -0.764 0.000 0.299 111 A C 0.026 177.783 177.584 0.288 0.000 1.089 111 A CA -0.200 51.989 52.037 0.253 0.000 0.736 111 A CB 1.248 20.366 19.000 0.196 0.000 1.195 111 A HN 1.317 nan 8.150 nan 0.000 0.447 112 A N 4.352 127.290 122.820 0.198 0.000 2.425 112 A HA 0.657 4.518 4.320 -0.764 0.000 0.249 112 A C -2.150 175.447 177.584 0.021 0.000 1.084 112 A CA -1.042 51.078 52.037 0.138 0.000 0.781 112 A CB -0.301 18.758 19.000 0.098 0.000 1.019 112 A HN 0.611 nan 8.150 nan 0.000 0.490 113 P HA 0.234 nan 4.420 nan 0.000 0.282 113 P C -0.551 176.673 177.300 -0.126 0.000 1.249 113 P CA -0.275 62.788 63.100 -0.063 0.000 0.806 113 P CB 1.167 32.710 31.700 -0.262 0.000 0.984 114 S N 0.823 116.443 115.700 -0.133 0.000 2.513 114 S HA 0.303 4.314 4.470 -0.764 0.000 0.276 114 S C 0.127 174.359 174.600 -0.614 0.000 1.254 114 S CA -0.533 57.438 58.200 -0.381 0.000 1.053 114 S CB 0.401 63.395 63.200 -0.344 0.000 0.958 114 S HN 0.209 nan 8.310 nan 0.000 0.491 115 V N 4.728 124.215 119.914 -0.712 0.000 2.370 115 V HA 0.539 4.201 4.120 -0.764 0.000 0.283 115 V C -0.971 174.704 176.094 -0.698 0.000 1.023 115 V CA -0.588 61.375 62.300 -0.562 0.000 0.857 115 V CB 0.168 31.796 31.823 -0.325 0.000 0.985 115 V HN 0.700 nan 8.190 nan 0.000 0.443 116 F N 4.594 124.480 119.950 -0.106 0.000 2.540 116 F HA 0.662 4.730 4.527 -0.765 0.000 0.317 116 F C -0.189 175.430 175.800 -0.303 0.000 1.104 116 F CA -0.901 56.962 58.000 -0.228 0.000 0.913 116 F CB 1.899 40.728 39.000 -0.284 0.000 1.170 116 F HN 0.333 nan 8.300 nan 0.000 0.450 117 I N 3.163 123.645 120.570 -0.146 0.000 2.474 117 I HA 0.555 4.266 4.170 -0.764 0.000 0.294 117 I C -1.677 174.294 176.117 -0.244 0.000 1.005 117 I CA -0.679 60.590 61.300 -0.051 0.000 1.113 117 I CB 1.127 39.252 38.000 0.208 0.000 1.289 117 I HN 0.404 nan 8.210 nan 0.000 0.436 118 F N 7.804 127.867 119.950 0.189 0.000 2.460 118 F HA 0.544 4.613 4.527 -0.765 0.000 0.341 118 F C -2.263 173.532 175.800 -0.009 0.000 1.130 118 F CA -2.276 55.748 58.000 0.039 0.000 0.962 118 F CB 1.072 40.097 39.000 0.042 0.000 1.171 118 F HN 0.264 nan 8.300 nan 0.000 0.436 119 P HA 0.219 nan 4.420 nan 0.000 0.275 119 P C -2.579 174.654 177.300 -0.112 0.000 1.266 119 P CA -1.306 61.641 63.100 -0.254 0.000 0.793 119 P CB 0.121 31.309 31.700 -0.854 0.000 1.074 120 P HA -0.007 nan 4.420 nan 0.000 0.264 120 P C -0.029 177.180 177.300 -0.152 0.000 1.183 120 P CA 0.466 63.411 63.100 -0.259 0.000 0.763 120 P CB 0.081 31.445 31.700 -0.560 0.000 0.807 121 S N 1.455 117.086 115.700 -0.114 0.000 2.614 121 S HA 0.115 4.127 4.470 -0.764 0.000 0.265 121 S C 0.806 175.370 174.600 -0.060 0.000 1.303 121 S CA -0.216 57.938 58.200 -0.078 0.000 1.000 121 S CB 0.584 63.739 63.200 -0.075 0.000 0.935 121 S HN 0.293 nan 8.310 nan 0.000 0.551 122 D N 0.663 121.040 120.400 -0.037 0.000 2.117 122 D HA -0.096 4.085 4.640 -0.764 0.000 0.197 122 D C 1.817 178.103 176.300 -0.023 0.000 0.987 122 D CA 1.652 55.641 54.000 -0.019 0.000 0.829 122 D CB -0.214 40.580 40.800 -0.011 0.000 0.961 122 D HN 0.835 nan 8.370 nan 0.000 0.460 123 E N 0.206 120.387 120.200 -0.032 0.000 2.051 123 E HA -0.247 3.645 4.350 -0.764 0.000 0.192 123 E C 2.000 178.578 176.600 -0.037 0.000 0.991 123 E CA 0.928 57.309 56.400 -0.031 0.000 0.799 123 E CB 0.012 29.691 29.700 -0.036 0.000 0.748 123 E HN 0.272 nan 8.360 nan 0.000 0.449 124 Q N 0.241 120.010 119.800 -0.052 0.000 2.124 124 Q HA -0.141 3.740 4.340 -0.764 0.000 0.202 124 Q C 2.229 178.194 176.000 -0.058 0.000 0.977 124 Q CA 0.931 56.697 55.803 -0.062 0.000 0.850 124 Q CB -0.010 28.675 28.738 -0.089 0.000 0.901 124 Q HN 0.362 nan 8.270 nan 0.000 0.429 125 L N 0.322 121.513 121.223 -0.053 0.000 2.456 125 L HA -0.131 3.750 4.340 -0.764 0.000 0.224 125 L C 1.894 178.763 176.870 -0.001 0.000 1.148 125 L CA 0.800 55.624 54.840 -0.027 0.000 0.825 125 L CB -0.077 41.984 42.059 0.003 0.000 0.937 125 L HN 0.126 nan 8.230 nan 0.000 0.450 126 K N -0.537 119.858 120.400 -0.008 0.000 2.305 126 K HA -0.053 3.809 4.320 -0.764 0.000 0.199 126 K C 2.311 178.909 176.600 -0.004 0.000 1.047 126 K CA 1.109 57.395 56.287 -0.001 0.000 0.976 126 K CB 0.076 32.574 32.500 -0.004 0.000 0.765 126 K HN 0.269 nan 8.250 nan 0.000 0.474 127 S N -0.483 115.210 115.700 -0.013 0.000 2.414 127 S HA 0.018 4.030 4.470 -0.764 0.000 0.227 127 S C 1.577 176.172 174.600 -0.008 0.000 1.022 127 S CA 0.946 59.138 58.200 -0.014 0.000 0.958 127 S CB 0.118 63.304 63.200 -0.024 0.000 0.797 127 S HN 0.391 nan 8.310 nan 0.000 0.493 128 G N -0.613 108.183 108.800 -0.005 0.000 2.192 128 G HA2 -0.090 3.411 3.960 -0.764 0.000 0.193 128 G HA3 -0.090 3.411 3.960 -0.764 0.000 0.193 128 G C 0.087 174.986 174.900 -0.002 0.000 0.999 128 G CA 0.015 45.118 45.100 0.005 0.000 0.659 128 G HN 0.738 nan 8.290 nan 0.000 0.503 129 T N 0.244 114.783 114.554 -0.025 0.000 2.912 129 T HA 0.783 4.675 4.350 -0.764 0.000 0.299 129 T C -0.349 174.293 174.700 -0.096 0.000 1.052 129 T CA 0.359 62.432 62.100 -0.045 0.000 0.996 129 T CB 2.046 70.887 68.868 -0.046 0.000 1.070 129 T HN 1.467 nan 8.240 nan 0.000 0.465 130 A N 1.746 124.481 122.820 -0.141 0.000 2.355 130 A HA 0.800 4.661 4.320 -0.764 0.000 0.317 130 A C -0.383 177.043 177.584 -0.263 0.000 1.094 130 A CA -0.703 51.166 52.037 -0.279 0.000 0.764 130 A CB 1.214 19.901 19.000 -0.521 0.000 1.230 130 A HN 0.651 nan 8.150 nan 0.000 0.448 131 S N 0.952 116.501 115.700 -0.253 0.000 2.552 131 S HA 0.529 4.541 4.470 -0.764 0.000 0.314 131 S C -0.455 174.035 174.600 -0.184 0.000 1.099 131 S CA -0.456 57.625 58.200 -0.198 0.000 1.070 131 S CB 1.331 64.456 63.200 -0.124 0.000 0.998 131 S HN 0.608 nan 8.310 nan 0.000 0.474 132 V N 3.955 123.746 119.914 -0.205 0.000 2.427 132 V HA 0.528 4.189 4.120 -0.764 0.000 0.286 132 V C -0.156 175.997 176.094 0.099 0.000 1.034 132 V CA -0.613 61.660 62.300 -0.044 0.000 0.893 132 V CB 1.490 33.267 31.823 -0.076 0.000 0.982 132 V HN 0.637 nan 8.190 nan 0.000 0.452 133 V N 3.730 123.860 119.914 0.360 0.000 2.555 133 V HA 0.445 4.107 4.120 -0.764 0.000 0.302 133 V C -0.286 176.186 176.094 0.630 0.000 1.038 133 V CA -0.503 62.087 62.300 0.484 0.000 0.887 133 V CB 1.891 33.922 31.823 0.346 0.000 0.991 133 V HN 1.021 nan 8.190 nan 0.000 0.434 134 c N 6.427 125.374 118.600 0.578 0.000 2.379 134 c HA 0.804 4.916 4.570 -0.764 0.000 0.323 134 c C -0.643 173.581 174.090 0.223 0.000 1.262 134 c CA -0.575 55.911 56.329 0.262 0.000 1.581 134 c CB 0.523 42.935 42.510 -0.163 0.000 2.221 134 c HN 0.848 nan 8.230 nan 0.000 0.497 135 L N 6.514 127.859 121.223 0.204 0.000 2.325 135 L HA 0.723 4.604 4.340 -0.764 0.000 0.281 135 L C -1.203 175.743 176.870 0.127 0.000 1.004 135 L CA -0.151 54.837 54.840 0.247 0.000 0.823 135 L CB 1.368 43.690 42.059 0.438 0.000 1.236 135 L HN 0.587 nan 8.230 nan 0.000 0.415 136 L N 5.770 127.071 121.223 0.129 0.000 2.283 136 L HA 0.454 4.335 4.340 -0.764 0.000 0.281 136 L C 0.079 177.130 176.870 0.301 0.000 1.033 136 L CA 0.164 55.051 54.840 0.078 0.000 0.848 136 L CB 0.695 42.711 42.059 -0.072 0.000 1.226 136 L HN 0.614 nan 8.230 nan 0.000 0.429 137 N N 3.371 122.206 118.700 0.226 0.000 2.438 137 N HA 0.161 4.443 4.740 -0.764 0.000 0.282 137 N C -0.505 175.124 175.510 0.199 0.000 1.037 137 N CA -0.462 52.737 53.050 0.249 0.000 0.942 137 N CB 0.672 39.353 38.487 0.323 0.000 1.136 137 N HN 0.529 nan 8.380 nan 0.000 0.481 138 N N 2.401 121.146 118.700 0.075 0.000 2.629 138 N HA -0.225 4.057 4.740 -0.764 0.000 0.278 138 N C -1.083 174.438 175.510 0.019 0.000 1.102 138 N CA 1.040 54.073 53.050 -0.029 0.000 0.759 138 N CB -1.305 37.193 38.487 0.018 0.000 0.911 138 N HN 0.408 nan 8.380 nan 0.000 0.553 139 F N -0.987 118.989 119.950 0.045 0.000 2.631 139 F HA 0.871 4.940 4.527 -0.765 0.000 0.350 139 F C -0.372 175.567 175.800 0.232 0.000 1.080 139 F CA -1.420 56.589 58.000 0.015 0.000 1.026 139 F CB 1.212 40.051 39.000 -0.269 0.000 1.347 139 F HN 0.076 nan 8.300 nan 0.000 0.501 140 Y N 0.889 121.435 120.300 0.410 0.000 2.457 140 Y HA 0.378 4.469 4.550 -0.765 0.000 0.322 140 Y C -3.039 173.141 175.900 0.468 0.000 1.218 140 Y CA -2.092 56.253 58.100 0.409 0.000 1.116 140 Y CB 1.773 40.355 38.460 0.202 0.000 1.335 140 Y HN 0.561 nan 8.280 nan 0.000 0.452 141 P HA 0.085 nan 4.420 nan 0.000 0.272 141 P C 0.268 177.507 177.300 -0.102 0.000 1.254 141 P CA 0.073 62.721 63.100 -0.753 0.000 0.795 141 P CB 0.996 32.414 31.700 -0.470 0.000 1.022 142 R N 0.327 120.626 120.500 -0.334 0.000 2.105 142 R HA -0.115 3.767 4.340 -0.764 0.000 0.239 142 R C 0.711 176.995 176.300 -0.028 0.000 1.135 142 R CA 1.178 57.052 56.100 -0.377 0.000 0.967 142 R CB -0.128 29.644 30.300 -0.880 0.000 0.861 142 R HN 0.552 nan 8.270 nan 0.000 0.442 143 E N 0.667 120.817 120.200 -0.084 0.000 2.316 143 E HA 0.364 4.256 4.350 -0.764 0.000 0.275 143 E C -1.095 175.495 176.600 -0.016 0.000 1.029 143 E CA -0.060 56.298 56.400 -0.069 0.000 0.871 143 E CB 1.489 31.122 29.700 -0.112 0.000 1.022 143 E HN 0.299 nan 8.360 nan 0.000 0.418 144 A N 3.025 125.784 122.820 -0.103 0.000 2.513 144 A HA 0.417 4.278 4.320 -0.764 0.000 0.296 144 A C -0.902 176.584 177.584 -0.164 0.000 1.052 144 A CA -0.938 50.993 52.037 -0.176 0.000 0.714 144 A CB 1.236 19.888 19.000 -0.580 0.000 1.279 144 A HN 0.543 nan 8.150 nan 0.000 0.397 145 K N 2.115 122.437 120.400 -0.131 0.000 2.213 145 K HA 0.639 4.500 4.320 -0.764 0.000 0.270 145 K C -1.202 175.315 176.600 -0.138 0.000 1.002 145 K CA -0.367 55.855 56.287 -0.109 0.000 0.868 145 K CB 1.310 33.763 32.500 -0.079 0.000 1.093 145 K HN 0.451 nan 8.250 nan 0.000 0.454 146 V N 4.951 124.787 119.914 -0.131 0.000 2.398 146 V HA 0.258 3.919 4.120 -0.764 0.000 0.286 146 V C -0.450 175.546 176.094 -0.163 0.000 1.026 146 V CA -0.592 61.591 62.300 -0.195 0.000 0.868 146 V CB 1.378 33.082 31.823 -0.198 0.000 0.982 146 V HN 0.804 nan 8.190 nan 0.000 0.443 147 Q N 3.279 122.951 119.800 -0.213 0.000 2.330 147 Q HA 0.381 4.262 4.340 -0.764 0.000 0.269 147 Q C -1.590 174.316 176.000 -0.158 0.000 1.022 147 Q CA -0.531 55.207 55.803 -0.109 0.000 0.796 147 Q CB 2.351 31.051 28.738 -0.063 0.000 1.271 147 Q HN 0.734 nan 8.270 nan 0.000 0.450 148 W N 2.667 123.965 121.300 -0.004 0.000 2.376 148 W HA 0.400 4.601 4.660 -0.765 0.000 0.322 148 W C -0.003 176.505 176.519 -0.020 0.000 1.160 148 W CA -0.308 57.039 57.345 0.003 0.000 1.218 148 W CB 1.040 30.516 29.460 0.026 0.000 1.205 148 W HN 0.211 nan 8.180 nan 0.000 0.559 149 K N 2.180 122.708 120.400 0.214 0.000 2.443 149 K HA 0.559 4.420 4.320 -0.764 0.000 0.252 149 K C -1.490 175.116 176.600 0.011 0.000 0.933 149 K CA -0.991 55.340 56.287 0.074 0.000 0.792 149 K CB 2.422 34.926 32.500 0.007 0.000 1.185 149 K HN 0.130 nan 8.250 nan 0.000 0.425 150 V N 3.166 123.033 119.914 -0.079 0.000 2.326 150 V HA 0.141 3.803 4.120 -0.764 0.000 0.281 150 V C -0.198 175.772 176.094 -0.206 0.000 1.015 150 V CA -0.614 61.529 62.300 -0.262 0.000 0.823 150 V CB 1.053 32.677 31.823 -0.332 0.000 1.009 150 V HN 0.895 nan 8.190 nan 0.000 0.436 151 D N 3.886 124.152 120.400 -0.222 0.000 2.870 151 D HA -0.222 3.959 4.640 -0.764 0.000 0.228 151 D C 0.972 177.229 176.300 -0.072 0.000 1.147 151 D CA 1.467 55.395 54.000 -0.121 0.000 0.757 151 D CB -0.896 39.878 40.800 -0.044 0.000 1.091 151 D HN 0.996 nan 8.370 nan 0.000 0.429 152 N N -2.348 116.307 118.700 -0.075 0.000 2.984 152 N HA -0.220 4.061 4.740 -0.764 0.000 0.227 152 N C -0.191 175.300 175.510 -0.032 0.000 0.903 152 N CA 1.486 54.508 53.050 -0.046 0.000 0.995 152 N CB -0.949 37.516 38.487 -0.038 0.000 1.065 152 N HN 0.555 nan 8.380 nan 0.000 0.585 153 A N 0.340 123.139 122.820 -0.036 0.000 2.331 153 A HA 0.578 4.440 4.320 -0.764 0.000 0.283 153 A C 0.024 177.600 177.584 -0.013 0.000 1.142 153 A CA -0.379 51.645 52.037 -0.022 0.000 0.812 153 A CB 0.619 19.605 19.000 -0.024 0.000 1.074 153 A HN 0.378 nan 8.150 nan 0.000 0.497 154 L N 2.467 123.691 121.223 0.001 0.000 2.361 154 L HA 0.220 4.102 4.340 -0.764 0.000 0.278 154 L C 0.224 177.112 176.870 0.030 0.000 1.113 154 L CA 0.461 55.313 54.840 0.021 0.000 0.849 154 L CB 0.431 42.499 42.059 0.015 0.000 1.155 154 L HN 0.691 nan 8.230 nan 0.000 0.452 155 Q N 2.998 122.837 119.800 0.066 0.000 2.256 155 Q HA 0.659 4.541 4.340 -0.764 0.000 0.232 155 Q C -0.536 175.507 176.000 0.071 0.000 0.965 155 Q CA -0.230 55.611 55.803 0.063 0.000 0.908 155 Q CB 1.646 30.442 28.738 0.097 0.000 1.209 155 Q HN 0.776 nan 8.270 nan 0.000 0.489 156 S N -2.621 113.107 115.700 0.046 0.000 2.579 156 S HA 0.532 4.543 4.470 -0.764 0.000 0.290 156 S C 0.300 174.915 174.600 0.025 0.000 1.123 156 S CA -0.064 58.164 58.200 0.045 0.000 0.894 156 S CB 1.133 64.354 63.200 0.035 0.000 1.095 156 S HN 0.995 nan 8.310 nan 0.000 0.450 157 G N 2.694 111.511 108.800 0.028 0.000 2.205 157 G HA2 -0.310 3.191 3.960 -0.764 0.000 0.261 157 G HA3 -0.310 3.191 3.960 -0.764 0.000 0.261 157 G C 0.185 175.083 174.900 -0.003 0.000 0.980 157 G CA 0.537 45.645 45.100 0.014 0.000 0.632 157 G HN 1.695 nan 8.290 nan 0.000 0.533 158 N N 0.201 118.889 118.700 -0.020 0.000 2.328 158 N HA 0.428 4.709 4.740 -0.764 0.000 0.247 158 N C 0.114 175.557 175.510 -0.112 0.000 1.165 158 N CA 0.574 53.588 53.050 -0.060 0.000 0.873 158 N CB 0.293 38.736 38.487 -0.073 0.000 1.125 158 N HN 1.018 nan 8.380 nan 0.000 0.513 159 S N -1.385 114.277 115.700 -0.062 0.000 2.579 159 S HA 0.637 4.648 4.470 -0.764 0.000 0.272 159 S C -1.116 173.504 174.600 0.034 0.000 1.141 159 S CA -0.793 57.368 58.200 -0.065 0.000 0.843 159 S CB 2.415 65.583 63.200 -0.054 0.000 1.122 159 S HN 0.149 nan 8.310 nan 0.000 0.468 160 Q N 0.198 120.035 119.800 0.061 0.000 2.501 160 Q HA 0.647 4.528 4.340 -0.764 0.000 0.288 160 Q C -1.542 174.529 176.000 0.118 0.000 1.051 160 Q CA -0.905 54.944 55.803 0.076 0.000 0.788 160 Q CB 2.663 31.428 28.738 0.045 0.000 1.469 160 Q HN 0.897 nan 8.270 nan 0.000 0.416 161 E N -0.590 119.673 120.200 0.105 0.000 2.412 161 E HA 0.700 4.591 4.350 -0.764 0.000 0.279 161 E C -1.480 175.176 176.600 0.093 0.000 0.984 161 E CA -0.847 55.624 56.400 0.118 0.000 0.788 161 E CB 1.991 31.769 29.700 0.131 0.000 1.277 161 E HN 0.544 nan 8.360 nan 0.000 0.455 162 S N 0.310 116.070 115.700 0.101 0.000 2.595 162 S HA 0.756 4.767 4.470 -0.764 0.000 0.281 162 S C -1.023 173.641 174.600 0.107 0.000 1.117 162 S CA -0.709 57.544 58.200 0.089 0.000 0.873 162 S CB 1.801 65.048 63.200 0.078 0.000 1.108 162 S HN 0.427 nan 8.310 nan 0.000 0.477 163 V N 2.050 122.025 119.914 0.102 0.000 2.709 163 V HA 0.642 4.303 4.120 -0.764 0.000 0.308 163 V C 0.596 176.763 176.094 0.123 0.000 1.062 163 V CA -0.465 61.910 62.300 0.125 0.000 0.901 163 V CB 2.048 33.937 31.823 0.109 0.000 1.003 163 V HN 1.213 nan 8.190 nan 0.000 0.425 164 T N 0.923 115.556 114.554 0.132 0.000 2.766 164 T HA 0.377 4.268 4.350 -0.764 0.000 0.295 164 T C 0.071 174.875 174.700 0.174 0.000 1.024 164 T CA -0.562 61.606 62.100 0.113 0.000 1.018 164 T CB 0.906 69.813 68.868 0.065 0.000 1.002 164 T HN 0.574 nan 8.240 nan 0.000 0.532 165 E N 0.634 120.905 120.200 0.119 0.000 2.392 165 E HA 0.067 3.958 4.350 -0.764 0.000 0.256 165 E C 0.225 176.831 176.600 0.011 0.000 1.145 165 E CA -0.266 56.215 56.400 0.135 0.000 0.929 165 E CB 0.524 30.273 29.700 0.082 0.000 0.998 165 E HN 0.750 nan 8.360 nan 0.000 0.442 166 Q N 1.677 121.427 119.800 -0.083 0.000 2.247 166 Q HA -0.090 3.791 4.340 -0.764 0.000 0.288 166 Q C -0.556 175.251 176.000 -0.321 0.000 1.079 166 Q CA 0.114 55.581 55.803 -0.560 0.000 0.932 166 Q CB 0.338 28.811 28.738 -0.442 0.000 1.133 166 Q HN 0.306 nan 8.270 nan 0.000 0.377 167 D N 2.297 122.487 120.400 -0.351 0.000 2.506 167 D HA -0.126 4.055 4.640 -0.764 0.000 0.234 167 D C 1.122 177.313 176.300 -0.182 0.000 1.143 167 D CA 0.363 54.238 54.000 -0.209 0.000 0.871 167 D CB 0.718 41.402 40.800 -0.192 0.000 1.190 167 D HN 0.696 nan 8.370 nan 0.000 0.459 168 N N 3.122 121.750 118.700 -0.120 0.000 2.409 168 N HA -0.138 4.143 4.740 -0.764 0.000 0.179 168 N C 1.113 176.561 175.510 -0.102 0.000 1.032 168 N CA 0.731 53.720 53.050 -0.101 0.000 0.898 168 N CB 0.055 38.507 38.487 -0.058 0.000 0.971 168 N HN 0.235 nan 8.380 nan 0.000 0.441 169 K N 1.205 121.546 120.400 -0.097 0.000 2.078 169 K HA -0.016 3.845 4.320 -0.764 0.000 0.203 169 K C 0.591 177.128 176.600 -0.105 0.000 1.043 169 K CA 1.535 57.771 56.287 -0.085 0.000 0.960 169 K CB -0.078 32.384 32.500 -0.063 0.000 0.761 169 K HN 0.324 nan 8.250 nan 0.000 0.448 170 D N -1.533 118.794 120.400 -0.122 0.000 2.395 170 D HA 0.142 4.324 4.640 -0.764 0.000 0.213 170 D C -0.498 175.685 176.300 -0.194 0.000 1.110 170 D CA 0.011 53.931 54.000 -0.134 0.000 0.835 170 D CB 0.329 41.069 40.800 -0.100 0.000 0.965 170 D HN 0.004 nan 8.370 nan 0.000 0.505 171 S N -0.807 114.753 115.700 -0.234 0.000 3.521 171 S HA -0.195 3.817 4.470 -0.764 0.000 0.328 171 S C 0.605 174.989 174.600 -0.360 0.000 1.165 171 S CA 1.149 59.161 58.200 -0.313 0.000 0.941 171 S CB -2.498 60.502 63.200 -0.334 0.000 0.951 171 S HN 0.839 nan 8.310 nan 0.000 0.539 172 T N -1.650 112.699 114.554 -0.342 0.000 2.922 172 T HA 0.796 4.687 4.350 -0.764 0.000 0.281 172 T C -0.280 174.040 174.700 -0.634 0.000 1.005 172 T CA -0.695 61.204 62.100 -0.335 0.000 0.982 172 T CB 1.102 69.862 68.868 -0.179 0.000 1.158 172 T HN 0.172 nan 8.240 nan 0.000 0.566 173 Y N -1.116 118.913 120.300 -0.452 0.000 2.633 173 Y HA 0.705 4.796 4.550 -0.766 0.000 0.339 173 Y C 0.329 175.719 175.900 -0.850 0.000 1.045 173 Y CA -1.004 56.740 58.100 -0.594 0.000 1.098 173 Y CB 2.500 40.574 38.460 -0.644 0.000 1.296 173 Y HN 0.755 nan 8.280 nan 0.000 0.494 174 S N 1.285 116.839 115.700 -0.243 0.000 2.569 174 S HA 0.713 4.724 4.470 -0.764 0.000 0.280 174 S C -1.832 172.912 174.600 0.240 0.000 1.111 174 S CA -0.767 57.441 58.200 0.013 0.000 0.887 174 S CB 1.917 65.157 63.200 0.067 0.000 1.095 174 S HN 0.571 nan 8.310 nan 0.000 0.476 175 L N 2.342 123.806 121.223 0.401 0.000 2.422 175 L HA 0.800 4.681 4.340 -0.764 0.000 0.264 175 L C -1.069 175.933 176.870 0.221 0.000 0.984 175 L CA -0.285 54.734 54.840 0.300 0.000 0.819 175 L CB 1.986 44.236 42.059 0.319 0.000 1.330 175 L HN 0.807 nan 8.230 nan 0.000 0.410 176 S N 2.008 117.820 115.700 0.186 0.000 2.532 176 S HA 0.697 4.708 4.470 -0.764 0.000 0.299 176 S C -0.873 173.848 174.600 0.201 0.000 1.105 176 S CA -0.590 57.728 58.200 0.196 0.000 1.018 176 S CB 1.849 65.156 63.200 0.178 0.000 1.021 176 S HN 0.607 nan 8.310 nan 0.000 0.483 177 S N 1.732 117.594 115.700 0.270 0.000 2.500 177 S HA 0.730 4.741 4.470 -0.764 0.000 0.301 177 S C -0.936 173.954 174.600 0.483 0.000 1.092 177 S CA -0.403 58.019 58.200 0.369 0.000 1.030 177 S CB 1.361 64.817 63.200 0.428 0.000 1.031 177 S HN 0.817 nan 8.310 nan 0.000 0.483 178 T N 5.377 120.099 114.554 0.280 0.000 2.786 178 T HA 0.383 4.274 4.350 -0.764 0.000 0.283 178 T C -0.952 173.624 174.700 -0.207 0.000 0.992 178 T CA -0.502 61.643 62.100 0.076 0.000 0.954 178 T CB 0.975 69.862 68.868 0.032 0.000 0.934 178 T HN 0.572 nan 8.240 nan 0.000 0.440 179 L N 4.521 125.370 121.223 -0.623 0.000 2.257 179 L HA 0.493 4.374 4.340 -0.764 0.000 0.290 179 L C -0.462 176.142 176.870 -0.443 0.000 1.044 179 L CA -0.144 54.179 54.840 -0.862 0.000 0.810 179 L CB 0.715 41.707 42.059 -1.779 0.000 1.193 179 L HN 0.604 nan 8.230 nan 0.000 0.425 180 T N 6.646 121.032 114.554 -0.279 0.000 2.829 180 T HA 0.696 4.587 4.350 -0.764 0.000 0.282 180 T C -0.049 174.574 174.700 -0.129 0.000 0.990 180 T CA -0.317 61.676 62.100 -0.177 0.000 1.028 180 T CB 1.664 70.462 68.868 -0.116 0.000 0.951 180 T HN 0.508 nan 8.240 nan 0.000 0.460 181 L N 1.517 122.680 121.223 -0.099 0.000 2.479 181 L HA 0.542 4.423 4.340 -0.764 0.000 0.255 181 L C 0.254 177.118 176.870 -0.010 0.000 1.026 181 L CA -1.257 53.565 54.840 -0.030 0.000 0.842 181 L CB 2.345 44.425 42.059 0.035 0.000 1.444 181 L HN 0.698 nan 8.230 nan 0.000 0.409 182 S N -0.634 115.085 115.700 0.032 0.000 2.592 182 S HA 0.153 4.164 4.470 -0.764 0.000 0.271 182 S C 0.727 175.376 174.600 0.082 0.000 1.326 182 S CA -0.474 57.750 58.200 0.040 0.000 1.024 182 S CB 1.540 64.770 63.200 0.049 0.000 0.921 182 S HN 0.760 nan 8.310 nan 0.000 0.527 183 K N 1.474 121.916 120.400 0.070 0.000 2.103 183 K HA -0.147 3.714 4.320 -0.764 0.000 0.207 183 K C 2.178 178.882 176.600 0.174 0.000 1.048 183 K CA 1.340 57.702 56.287 0.124 0.000 0.930 183 K CB -0.863 31.687 32.500 0.083 0.000 0.716 183 K HN 0.777 nan 8.250 nan 0.000 0.444 184 A N 1.763 124.654 122.820 0.118 0.000 1.859 184 A HA -0.254 3.608 4.320 -0.764 0.000 0.217 184 A C 1.813 179.486 177.584 0.148 0.000 1.198 184 A CA 2.223 54.325 52.037 0.108 0.000 0.629 184 A CB -0.945 18.101 19.000 0.076 0.000 0.830 184 A HN 0.429 nan 8.150 nan 0.000 0.446 185 D N -1.818 118.686 120.400 0.173 0.000 2.116 185 D HA -0.184 3.997 4.640 -0.764 0.000 0.193 185 D C 1.712 178.236 176.300 0.373 0.000 0.998 185 D CA 1.732 55.883 54.000 0.251 0.000 0.836 185 D CB -0.533 40.380 40.800 0.188 0.000 0.951 185 D HN 0.564 nan 8.370 nan 0.000 0.449 186 Y N 1.959 122.373 120.300 0.190 0.000 2.114 186 Y HA -0.213 3.878 4.550 -0.764 0.000 0.282 186 Y C 1.925 177.979 175.900 0.256 0.000 1.165 186 Y CA 1.748 59.976 58.100 0.213 0.000 1.148 186 Y CB -0.241 38.243 38.460 0.041 0.000 0.972 186 Y HN 0.058 nan 8.280 nan 0.000 0.504 187 E N -0.237 120.017 120.200 0.090 0.000 2.338 187 E HA -0.154 3.737 4.350 -0.764 0.000 0.197 187 E C 1.943 178.524 176.600 -0.032 0.000 1.007 187 E CA 0.902 57.287 56.400 -0.025 0.000 0.849 187 E CB -0.023 29.706 29.700 0.048 0.000 0.774 187 E HN 0.579 nan 8.360 nan 0.000 0.506 188 K N 0.426 120.831 120.400 0.007 0.000 2.005 188 K HA -0.001 3.860 4.320 -0.764 0.000 0.206 188 K C 0.579 177.020 176.600 -0.265 0.000 1.044 188 K CA 0.695 56.892 56.287 -0.150 0.000 0.942 188 K CB -0.257 32.089 32.500 -0.257 0.000 0.727 188 K HN 0.197 nan 8.250 nan 0.000 0.439 189 H N 0.997 120.050 119.070 -0.028 0.000 2.707 189 H HA 0.094 4.192 4.556 -0.764 0.000 0.359 189 H C 0.934 176.172 175.328 -0.149 0.000 1.113 189 H CA 0.336 56.312 56.048 -0.121 0.000 1.422 189 H CB 1.019 30.657 29.762 -0.208 0.000 1.443 189 H HN 0.021 nan 8.280 nan 0.000 0.591 190 K N 1.140 121.473 120.400 -0.112 0.000 2.168 190 K HA 0.142 4.003 4.320 -0.764 0.000 0.201 190 K C -0.227 176.288 176.600 -0.142 0.000 1.049 190 K CA 0.532 56.770 56.287 -0.083 0.000 0.974 190 K CB 0.760 33.222 32.500 -0.063 0.000 0.792 190 K HN 0.207 nan 8.250 nan 0.000 0.463 191 V N 2.030 121.758 119.914 -0.311 0.000 2.417 191 V HA 0.243 3.904 4.120 -0.764 0.000 0.291 191 V C -1.248 174.476 176.094 -0.616 0.000 1.024 191 V CA -0.781 61.323 62.300 -0.326 0.000 0.861 191 V CB 0.831 32.549 31.823 -0.176 0.000 0.985 191 V HN 0.090 nan 8.190 nan 0.000 0.436 192 Y N 3.085 123.170 120.300 -0.359 0.000 2.328 192 Y HA 0.747 4.838 4.550 -0.765 0.000 0.333 192 Y C 0.399 176.169 175.900 -0.217 0.000 0.958 192 Y CA -0.420 57.490 58.100 -0.317 0.000 1.167 192 Y CB 1.848 39.954 38.460 -0.589 0.000 1.151 192 Y HN 0.727 nan 8.280 nan 0.000 0.470 193 A N 1.887 124.740 122.820 0.055 0.000 2.374 193 A HA 0.699 4.560 4.320 -0.764 0.000 0.317 193 A C -1.269 176.294 177.584 -0.035 0.000 1.094 193 A CA -0.715 51.329 52.037 0.012 0.000 0.765 193 A CB 1.173 20.150 19.000 -0.038 0.000 1.268 193 A HN 0.841 nan 8.150 nan 0.000 0.438 194 c N 2.169 120.647 118.600 -0.203 0.000 2.335 194 c HA 0.605 4.716 4.570 -0.764 0.000 0.318 194 c C -0.194 173.697 174.090 -0.330 0.000 1.150 194 c CA -0.420 55.604 56.329 -0.508 0.000 1.466 194 c CB -0.761 41.371 42.510 -0.630 0.000 2.024 194 c HN 0.901 nan 8.230 nan 0.000 0.429 195 E N 4.325 124.351 120.200 -0.290 0.000 2.174 195 E HA 0.544 4.436 4.350 -0.764 0.000 0.282 195 E C -1.141 175.331 176.600 -0.214 0.000 0.992 195 E CA -0.259 56.022 56.400 -0.199 0.000 0.803 195 E CB 1.303 30.923 29.700 -0.134 0.000 1.090 195 E HN 0.625 nan 8.360 nan 0.000 0.396 196 V N 4.358 124.159 119.914 -0.189 0.000 2.384 196 V HA 0.279 3.941 4.120 -0.764 0.000 0.287 196 V C -0.194 175.820 176.094 -0.133 0.000 1.020 196 V CA -0.636 61.551 62.300 -0.188 0.000 0.850 196 V CB 1.801 33.492 31.823 -0.219 0.000 0.987 196 V HN 0.711 nan 8.190 nan 0.000 0.436 197 T N 4.419 118.903 114.554 -0.117 0.000 2.771 197 T HA 0.632 4.523 4.350 -0.764 0.000 0.281 197 T C -0.876 173.800 174.700 -0.041 0.000 0.982 197 T CA -0.334 61.720 62.100 -0.078 0.000 0.978 197 T CB 0.681 69.501 68.868 -0.079 0.000 0.930 197 T HN 0.865 nan 8.240 nan 0.000 0.447 198 H N 0.850 119.833 119.070 -0.144 0.000 3.085 198 H HA 0.254 4.351 4.556 -0.765 0.000 0.356 198 H C 0.766 176.041 175.328 -0.089 0.000 1.178 198 H CA -0.583 55.377 56.048 -0.148 0.000 1.214 198 H CB 1.611 31.250 29.762 -0.205 0.000 1.881 198 H HN 0.532 nan 8.280 nan 0.000 0.538 199 Q N 2.590 121.933 119.800 -0.762 0.000 2.268 199 Q HA -0.137 3.744 4.340 -0.764 0.000 0.210 199 Q C 1.250 177.085 176.000 -0.274 0.000 0.988 199 Q CA 2.140 57.663 55.803 -0.468 0.000 0.883 199 Q CB -0.287 28.181 28.738 -0.451 0.000 0.911 199 Q HN 0.893 nan 8.270 nan 0.000 0.430 200 G N -0.012 108.664 108.800 -0.207 0.000 2.712 200 G HA2 0.091 3.592 3.960 -0.764 0.000 0.212 200 G HA3 0.091 3.592 3.960 -0.764 0.000 0.212 200 G C 0.319 175.277 174.900 0.096 0.000 1.142 200 G CA -0.220 44.952 45.100 0.119 0.000 0.789 200 G HN 0.198 nan 8.290 nan 0.000 0.535 201 L N 2.094 123.358 121.223 0.068 0.000 2.255 201 L HA 0.198 4.079 4.340 -0.764 0.000 0.289 201 L C 1.769 178.632 176.870 -0.012 0.000 1.046 201 L CA -0.447 54.407 54.840 0.023 0.000 0.816 201 L CB 1.721 43.787 42.059 0.012 0.000 1.197 201 L HN 0.180 nan 8.230 nan 0.000 0.427 202 S N 0.692 116.386 115.700 -0.011 0.000 2.462 202 S HA -0.107 3.905 4.470 -0.764 0.000 0.243 202 S C 0.765 175.350 174.600 -0.025 0.000 1.003 202 S CA 0.783 58.972 58.200 -0.019 0.000 0.970 202 S CB -0.017 63.175 63.200 -0.013 0.000 0.762 202 S HN 0.620 nan 8.310 nan 0.000 0.510 203 S N 0.469 116.152 115.700 -0.028 0.000 2.547 203 S HA 0.560 4.571 4.470 -0.764 0.000 0.270 203 S C -3.229 171.347 174.600 -0.040 0.000 1.150 203 S CA -1.432 56.748 58.200 -0.033 0.000 0.850 203 S CB 1.053 64.236 63.200 -0.029 0.000 1.118 203 S HN 0.015 nan 8.310 nan 0.000 0.461 204 P HA 0.140 nan 4.420 nan 0.000 0.262 204 P C -1.095 176.165 177.300 -0.067 0.000 1.182 204 P CA -0.164 62.899 63.100 -0.061 0.000 0.761 204 P CB 0.345 32.008 31.700 -0.062 0.000 0.795 205 V N 4.275 124.138 119.914 -0.085 0.000 2.567 205 V HA 0.335 3.997 4.120 -0.764 0.000 0.289 205 V C 0.436 176.465 176.094 -0.108 0.000 1.049 205 V CA 0.182 62.425 62.300 -0.094 0.000 0.969 205 V CB 1.624 33.378 31.823 -0.114 0.000 0.995 205 V HN 0.501 nan 8.190 nan 0.000 0.471 206 T N 5.015 119.514 114.554 -0.092 0.000 2.864 206 T HA 0.328 4.219 4.350 -0.764 0.000 0.299 206 T C -0.424 174.233 174.700 -0.073 0.000 1.011 206 T CA -0.658 61.388 62.100 -0.091 0.000 0.975 206 T CB 0.803 69.630 68.868 -0.068 0.000 0.962 206 T HN 0.355 nan 8.240 nan 0.000 0.448 207 K N 2.584 122.934 120.400 -0.084 0.000 2.263 207 K HA 0.637 4.498 4.320 -0.764 0.000 0.272 207 K C -0.450 176.162 176.600 0.020 0.000 1.033 207 K CA -0.323 55.943 56.287 -0.036 0.000 0.884 207 K CB 1.475 33.938 32.500 -0.063 0.000 1.107 207 K HN 0.527 nan 8.250 nan 0.000 0.460 208 S N 2.490 118.227 115.700 0.061 0.000 2.634 208 S HA 0.770 4.781 4.470 -0.764 0.000 0.296 208 S C -1.113 173.617 174.600 0.217 0.000 1.104 208 S CA -0.713 57.537 58.200 0.083 0.000 0.920 208 S CB 1.061 64.271 63.200 0.016 0.000 1.111 208 S HN 0.462 nan 8.310 nan 0.000 0.493 209 F N -0.221 119.815 119.950 0.144 0.000 2.641 209 F HA 0.607 4.675 4.527 -0.765 0.000 0.308 209 F C -1.324 174.589 175.800 0.188 0.000 1.105 209 F CA -1.044 57.044 58.000 0.147 0.000 0.964 209 F CB 0.854 39.947 39.000 0.155 0.000 1.294 209 F HN 0.298 nan 8.300 nan 0.000 0.442 210 N N 2.861 121.795 118.700 0.391 0.000 2.422 210 N HA 0.214 4.495 4.740 -0.764 0.000 0.266 210 N C -0.581 175.191 175.510 0.436 0.000 1.007 210 N CA -0.594 52.617 53.050 0.269 0.000 0.941 210 N CB 1.823 40.403 38.487 0.154 0.000 1.115 210 N HN 0.844 nan 8.380 nan 0.000 0.492 211 R N 1.336 122.089 120.500 0.421 0.000 2.485 211 R HA 0.026 3.908 4.340 -0.764 0.000 0.304 211 R C 0.870 177.297 176.300 0.212 0.000 0.934 211 R CA 1.329 57.658 56.100 0.382 0.000 1.102 211 R CB -0.397 29.951 30.300 0.080 0.000 0.906 211 R HN 0.824 nan 8.270 nan 0.000 0.407 212 G N 2.594 111.516 108.800 0.203 0.000 2.179 212 G HA2 -0.320 3.182 3.960 -0.764 0.000 0.260 212 G HA3 -0.320 3.182 3.960 -0.764 0.000 0.260 212 G C 0.117 175.078 174.900 0.103 0.000 0.977 212 G CA 0.399 45.571 45.100 0.121 0.000 0.641 212 G HN 0.691 nan 8.290 nan 0.000 0.533 213 E N 0.000 120.280 120.200 0.134 0.000 2.725 213 E HA 0.000 3.891 4.350 -0.764 0.000 0.291 213 E CA 0.000 56.464 56.400 0.106 0.000 0.976 213 E CB 0.000 29.783 29.700 0.139 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440