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 1mh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAPS VSVTPGESVS IScRSSSNGN TYLYWFLQRP GQSPQLLIYR DATA SEQUENCE MSNLASGVPD RFSGSGSGTA FTLRISRVEA EDVGVYYcLQ HLEYPFTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP XXXXXXXXXA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKXXXXRHN SYTcEATXXX DATA SEQUENCE XXSPIVKSFN 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 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.018 54.000 0.031 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 I N 3.166 123.760 120.570 0.039 0.000 2.337 2 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 2 I C 0.100 176.249 176.117 0.052 0.000 1.046 2 I CA -0.684 60.643 61.300 0.044 0.000 1.324 2 I CB 1.176 39.202 38.000 0.043 0.000 1.409 2 I HN 0.144 nan 8.210 nan 0.000 0.494 3 V N 7.905 127.852 119.914 0.056 0.000 2.465 3 V HA 0.312 4.432 4.120 -0.000 0.000 0.279 3 V C 0.364 176.502 176.094 0.073 0.000 1.045 3 V CA -0.451 61.888 62.300 0.065 0.000 0.938 3 V CB 1.445 33.304 31.823 0.060 0.000 0.986 3 V HN 0.563 nan 8.190 nan 0.000 0.467 4 M N 4.050 123.698 119.600 0.081 0.000 2.167 4 M HA 0.417 4.897 4.480 -0.000 0.000 0.333 4 M C -0.288 176.072 176.300 0.101 0.000 1.030 4 M CA -0.178 55.173 55.300 0.085 0.000 0.963 4 M CB 1.257 33.898 32.600 0.069 0.000 1.589 4 M HN 0.527 nan 8.290 nan 0.000 0.431 5 T N 3.734 118.350 114.554 0.104 0.000 2.786 5 T HA 0.468 4.818 4.350 -0.000 0.000 0.283 5 T C -0.146 174.627 174.700 0.122 0.000 0.992 5 T CA -0.600 61.564 62.100 0.105 0.000 0.954 5 T CB 1.179 70.100 68.868 0.088 0.000 0.934 5 T HN 0.482 nan 8.240 nan 0.000 0.440 6 Q N 1.814 121.690 119.800 0.127 0.000 2.462 6 Q HA 0.485 4.825 4.340 -0.000 0.000 0.247 6 Q C 0.952 177.017 176.000 0.110 0.000 1.044 6 Q CA -0.660 55.230 55.803 0.145 0.000 0.803 6 Q CB 1.492 30.329 28.738 0.166 0.000 1.190 6 Q HN 0.844 nan 8.270 nan 0.000 0.507 7 A N 2.326 125.204 122.820 0.097 0.000 1.972 7 A HA 0.005 4.325 4.320 -0.000 0.000 0.219 7 A C 1.119 178.741 177.584 0.064 0.000 1.169 7 A CA 1.325 53.406 52.037 0.073 0.000 0.635 7 A CB 0.039 19.076 19.000 0.063 0.000 0.810 7 A HN 0.650 nan 8.150 nan 0.000 0.446 8 A N 0.394 123.256 122.820 0.069 0.000 2.302 8 A HA 0.538 4.858 4.320 -0.000 0.000 0.295 8 A C -1.092 176.525 177.584 0.056 0.000 1.235 8 A CA -1.307 50.764 52.037 0.056 0.000 0.876 8 A CB 0.387 19.418 19.000 0.052 0.000 1.133 8 A HN 0.259 nan 8.150 nan 0.000 0.533 9 P HA -0.032 nan 4.420 nan 0.000 0.229 9 P C 0.320 177.643 177.300 0.039 0.000 1.160 9 P CA 1.331 64.455 63.100 0.039 0.000 0.777 9 P CB 0.178 31.897 31.700 0.033 0.000 0.814 10 S N -2.057 113.668 115.700 0.043 0.000 2.611 10 S HA 0.548 5.018 4.470 -0.000 0.000 0.268 10 S C -1.588 173.039 174.600 0.044 0.000 1.156 10 S CA -0.728 57.502 58.200 0.050 0.000 0.817 10 S CB 2.098 65.328 63.200 0.050 0.000 1.122 10 S HN -0.090 nan 8.310 nan 0.000 0.466 11 V N 0.735 120.678 119.914 0.048 0.000 2.851 11 V HA 0.767 4.887 4.120 -0.000 0.000 0.307 11 V C -1.115 175.004 176.094 0.042 0.000 1.129 11 V CA -0.141 62.178 62.300 0.033 0.000 0.932 11 V CB 2.106 33.935 31.823 0.009 0.000 1.024 11 V HN 1.130 nan 8.190 nan 0.000 0.426 12 S N 4.085 119.809 115.700 0.040 0.000 2.475 12 S HA 0.841 5.311 4.470 -0.000 0.000 0.298 12 S C -0.827 173.791 174.600 0.031 0.000 1.119 12 S CA -0.363 57.870 58.200 0.054 0.000 1.085 12 S CB 1.565 64.808 63.200 0.071 0.000 1.028 12 S HN 1.126 nan 8.310 nan 0.000 0.489 13 V N 3.331 123.262 119.914 0.028 0.000 2.971 13 V HA 0.583 4.703 4.120 -0.000 0.000 0.309 13 V C -0.645 175.449 176.094 0.000 0.000 1.130 13 V CA -0.457 61.844 62.300 0.001 0.000 0.964 13 V CB 2.444 34.250 31.823 -0.028 0.000 1.029 13 V HN 0.827 nan 8.190 nan 0.000 0.427 14 T N 8.158 122.704 114.554 -0.013 0.000 2.817 14 T HA 0.399 4.749 4.350 -0.000 0.000 0.293 14 T C -2.663 172.014 174.700 -0.038 0.000 0.964 14 T CA -0.680 61.406 62.100 -0.024 0.000 1.085 14 T CB 1.161 70.015 68.868 -0.022 0.000 0.921 14 T HN 0.741 nan 8.240 nan 0.000 0.502 15 P HA 0.048 nan 4.420 nan 0.000 0.266 15 P C 1.033 178.303 177.300 -0.050 0.000 1.186 15 P CA 0.704 63.774 63.100 -0.050 0.000 0.767 15 P CB 0.362 32.029 31.700 -0.055 0.000 0.820 16 G N 1.606 110.373 108.800 -0.055 0.000 2.320 16 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.242 16 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.242 16 G C 0.201 175.064 174.900 -0.061 0.000 1.033 16 G CA 0.106 45.174 45.100 -0.054 0.000 0.620 16 G HN 0.603 nan 8.290 nan 0.000 0.517 17 E N 0.578 120.741 120.200 -0.061 0.000 2.602 17 E HA 0.581 4.931 4.350 -0.000 0.000 0.255 17 E C 0.487 177.034 176.600 -0.088 0.000 1.268 17 E CA 0.084 56.445 56.400 -0.064 0.000 1.007 17 E CB 1.000 30.669 29.700 -0.051 0.000 1.208 17 E HN 0.529 nan 8.360 nan 0.000 0.584 18 S N -0.459 115.188 115.700 -0.088 0.000 2.621 18 S HA 0.689 5.159 4.470 -0.000 0.000 0.302 18 S C -0.686 173.848 174.600 -0.110 0.000 1.093 18 S CA -0.797 57.334 58.200 -0.115 0.000 1.017 18 S CB 1.868 65.002 63.200 -0.110 0.000 1.077 18 S HN 0.312 nan 8.310 nan 0.000 0.517 19 V N 1.057 120.885 119.914 -0.143 0.000 3.048 19 V HA 0.799 4.919 4.120 -0.000 0.000 0.303 19 V C -1.125 174.867 176.094 -0.171 0.000 1.214 19 V CA -0.124 62.096 62.300 -0.134 0.000 0.984 19 V CB 2.208 33.954 31.823 -0.128 0.000 1.054 19 V HN 1.470 nan 8.190 nan 0.000 0.430 20 S N 6.079 121.697 115.700 -0.138 0.000 2.536 20 S HA 0.828 5.298 4.470 -0.000 0.000 0.298 20 S C -0.911 173.610 174.600 -0.132 0.000 1.083 20 S CA -0.756 57.352 58.200 -0.152 0.000 0.995 20 S CB 1.789 64.928 63.200 -0.102 0.000 1.058 20 S HN 0.740 nan 8.310 nan 0.000 0.488 21 I N 2.204 122.670 120.570 -0.173 0.000 2.436 21 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 21 I C 0.103 176.259 176.117 0.064 0.000 1.010 21 I CA -0.500 60.749 61.300 -0.085 0.000 1.098 21 I CB 2.130 40.021 38.000 -0.182 0.000 1.266 21 I HN 0.788 nan 8.210 nan 0.000 0.434 22 S N 5.616 121.416 115.700 0.167 0.000 2.578 22 S HA 0.592 5.062 4.470 -0.000 0.000 0.283 22 S C -0.819 174.005 174.600 0.373 0.000 1.195 22 S CA -0.370 57.985 58.200 0.258 0.000 1.050 22 S CB 1.445 64.734 63.200 0.148 0.000 1.012 22 S HN 0.792 nan 8.310 nan 0.000 0.511 23 c N 5.199 124.040 118.600 0.402 0.000 2.701 23 c HA 0.713 5.283 4.570 -0.000 0.000 0.336 23 c C -1.045 173.220 174.090 0.293 0.000 1.123 23 c CA -0.561 55.952 56.329 0.308 0.000 1.326 23 c CB 0.562 43.178 42.510 0.178 0.000 1.833 23 c HN 1.082 nan 8.230 nan 0.000 0.473 24 R N 3.284 123.906 120.500 0.204 0.000 2.686 24 R HA 0.699 5.039 4.340 -0.000 0.000 0.286 24 R C -0.599 175.803 176.300 0.170 0.000 0.969 24 R CA -0.211 55.994 56.100 0.174 0.000 0.898 24 R CB 2.401 32.759 30.300 0.097 0.000 1.183 24 R HN 0.890 nan 8.270 nan 0.000 0.456 25 S N -0.308 115.510 115.700 0.197 0.000 2.501 25 S HA 0.148 4.618 4.470 -0.000 0.000 0.301 25 S C 0.818 175.481 174.600 0.106 0.000 1.096 25 S CA -0.798 57.496 58.200 0.157 0.000 1.063 25 S CB 1.867 65.193 63.200 0.210 0.000 1.042 25 S HN 0.654 nan 8.310 nan 0.000 0.494 26 S N 0.951 116.698 115.700 0.079 0.000 2.603 26 S HA 0.017 4.487 4.470 -0.000 0.000 0.229 26 S C 1.200 175.832 174.600 0.053 0.000 0.972 26 S CA 0.573 58.808 58.200 0.058 0.000 0.935 26 S CB -0.670 62.560 63.200 0.050 0.000 0.769 26 S HN 1.168 nan 8.310 nan 0.000 0.536 27 S N 1.531 117.261 115.700 0.049 0.000 2.874 27 S HA 0.018 4.488 4.470 -0.000 0.000 0.271 27 S C 1.323 175.945 174.600 0.037 0.000 1.061 27 S CA 0.071 58.292 58.200 0.034 0.000 1.029 27 S CB -1.045 62.168 63.200 0.022 0.000 0.925 27 S HN 0.562 nan 8.310 nan 0.000 0.459 28 N N 2.403 121.136 118.700 0.055 0.000 2.609 28 N HA 0.098 4.838 4.740 -0.000 0.000 0.190 28 N C 1.391 176.922 175.510 0.034 0.000 1.157 28 N CA 1.072 54.153 53.050 0.051 0.000 0.918 28 N CB -0.493 38.042 38.487 0.081 0.000 0.978 28 N HN 1.016 nan 8.380 nan 0.000 0.448 29 G N 0.179 108.996 108.800 0.030 0.000 2.143 29 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.249 29 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.249 29 G C -0.503 174.379 174.900 -0.029 0.000 0.981 29 G CA -0.024 45.079 45.100 0.005 0.000 0.665 29 G HN 0.577 nan 8.290 nan 0.000 0.528 30 N N 0.217 118.887 118.700 -0.050 0.000 2.342 30 N HA 0.503 5.243 4.740 -0.000 0.000 0.293 30 N C -0.610 174.723 175.510 -0.296 0.000 1.026 30 N CA -0.469 52.451 53.050 -0.216 0.000 0.857 30 N CB 1.149 39.425 38.487 -0.351 0.000 1.256 30 N HN 0.053 nan 8.380 nan 0.000 0.484 31 T N 2.317 116.692 114.554 -0.299 0.000 2.749 31 T HA 0.137 4.487 4.350 -0.000 0.000 0.295 31 T C -0.396 174.012 174.700 -0.487 0.000 0.936 31 T CA 0.071 62.031 62.100 -0.233 0.000 1.060 31 T CB -0.010 68.811 68.868 -0.078 0.000 0.904 31 T HN 0.300 nan 8.240 nan 0.000 0.500 32 Y N 4.006 124.128 120.300 -0.296 0.000 2.724 32 Y HA 0.398 4.948 4.550 -0.000 0.000 0.332 32 Y C 0.229 175.937 175.900 -0.320 0.000 1.276 32 Y CA -0.704 57.099 58.100 -0.496 0.000 1.597 32 Y CB 0.094 38.051 38.460 -0.840 0.000 1.584 32 Y HN 0.321 nan 8.280 nan 0.000 0.478 33 L N 2.790 123.830 121.223 -0.304 0.000 2.408 33 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 33 L C -1.835 174.789 176.870 -0.411 0.000 0.986 33 L CA -0.817 53.773 54.840 -0.417 0.000 0.820 33 L CB 1.780 43.403 42.059 -0.726 0.000 1.303 33 L HN 0.251 nan 8.230 nan 0.000 0.411 34 Y N 2.481 122.580 120.300 -0.336 0.000 2.468 34 Y HA 0.430 4.980 4.550 0.000 0.000 0.342 34 Y C -0.918 174.716 175.900 -0.443 0.000 1.021 34 Y CA -0.494 57.370 58.100 -0.393 0.000 1.079 34 Y CB 2.044 40.180 38.460 -0.540 0.000 1.226 34 Y HN 0.526 nan 8.280 nan 0.000 0.460 35 W N 3.512 124.732 121.300 -0.134 0.000 2.538 35 W HA 0.626 5.286 4.660 -0.000 0.000 0.322 35 W C -1.586 174.804 176.519 -0.216 0.000 1.028 35 W CA -0.516 56.822 57.345 -0.012 0.000 1.228 35 W CB 1.194 30.705 29.460 0.085 0.000 1.356 35 W HN 0.233 nan 8.180 nan 0.000 0.452 36 F N 3.700 123.918 119.950 0.446 0.000 2.538 36 F HA 0.628 5.155 4.527 -0.000 0.000 0.325 36 F C -0.310 175.623 175.800 0.221 0.000 1.066 36 F CA -1.342 56.815 58.000 0.261 0.000 0.946 36 F CB 1.293 40.399 39.000 0.176 0.000 1.199 36 F HN -0.010 nan 8.300 nan 0.000 0.473 37 L N 2.150 123.502 121.223 0.215 0.000 2.346 37 L HA 0.546 4.886 4.340 -0.000 0.000 0.276 37 L C -0.968 175.893 176.870 -0.016 0.000 1.006 37 L CA -0.407 54.352 54.840 -0.135 0.000 0.817 37 L CB 1.857 43.722 42.059 -0.324 0.000 1.272 37 L HN 0.723 nan 8.230 nan 0.000 0.421 38 Q N 4.498 124.277 119.800 -0.035 0.000 2.363 38 Q HA 0.477 4.817 4.340 -0.000 0.000 0.265 38 Q C -0.951 175.030 176.000 -0.032 0.000 1.032 38 Q CA -0.584 55.226 55.803 0.013 0.000 0.746 38 Q CB 0.999 29.803 28.738 0.110 0.000 1.237 38 Q HN 0.724 nan 8.270 nan 0.000 0.475 39 R N 3.412 123.889 120.500 -0.038 0.000 2.615 39 R HA 0.320 4.660 4.340 -0.000 0.000 0.270 39 R C -2.279 174.017 176.300 -0.007 0.000 1.081 39 R CA -1.718 54.365 56.100 -0.028 0.000 1.154 39 R CB 0.127 30.413 30.300 -0.024 0.000 1.063 39 R HN 0.489 nan 8.270 nan 0.000 0.519 40 P HA -0.073 nan 4.420 nan 0.000 0.261 40 P C 0.349 177.652 177.300 0.004 0.000 1.183 40 P CA 1.167 64.275 63.100 0.013 0.000 0.761 40 P CB 0.409 32.118 31.700 0.015 0.000 0.785 41 G N 1.850 110.654 108.800 0.007 0.000 2.166 41 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 41 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 41 G C 0.067 174.959 174.900 -0.012 0.000 0.986 41 G CA 0.028 45.127 45.100 -0.001 0.000 0.683 41 G HN 0.580 nan 8.290 nan 0.000 0.527 42 Q N -0.441 119.349 119.800 -0.016 0.000 2.445 42 Q HA 0.664 5.003 4.340 -0.000 0.000 0.281 42 Q C 0.235 176.211 176.000 -0.039 0.000 1.101 42 Q CA -0.297 55.491 55.803 -0.026 0.000 0.833 42 Q CB 1.704 30.428 28.738 -0.024 0.000 1.416 42 Q HN 0.439 nan 8.270 nan 0.000 0.451 43 S N 0.207 115.878 115.700 -0.049 0.000 2.632 43 S HA 0.491 4.961 4.470 -0.000 0.000 0.271 43 S C -2.402 172.154 174.600 -0.074 0.000 1.260 43 S CA -1.228 56.926 58.200 -0.076 0.000 1.010 43 S CB 0.367 63.517 63.200 -0.083 0.000 0.965 43 S HN 0.288 nan 8.310 nan 0.000 0.534 44 P HA 0.139 nan 4.420 nan 0.000 0.270 44 P C -0.786 176.514 177.300 -0.001 0.000 1.221 44 P CA -0.165 62.884 63.100 -0.085 0.000 0.788 44 P CB 0.168 31.700 31.700 -0.281 0.000 0.904 45 Q N 0.220 120.102 119.800 0.137 0.000 2.353 45 Q HA 0.494 4.834 4.340 -0.000 0.000 0.275 45 Q C -1.446 174.714 176.000 0.267 0.000 1.029 45 Q CA -1.184 54.712 55.803 0.155 0.000 0.848 45 Q CB 0.881 29.642 28.738 0.039 0.000 1.390 45 Q HN 0.140 nan 8.270 nan 0.000 0.401 46 L N 2.317 123.633 121.223 0.155 0.000 2.485 46 L HA 0.083 4.423 4.340 -0.000 0.000 0.275 46 L C -0.412 176.408 176.870 -0.083 0.000 1.207 46 L CA 0.408 55.176 54.840 -0.120 0.000 0.855 46 L CB 0.842 42.775 42.059 -0.210 0.000 1.114 46 L HN 0.956 nan 8.230 nan 0.000 0.485 47 L N 4.673 125.841 121.223 -0.092 0.000 2.664 47 L HA 0.513 4.853 4.340 -0.000 0.000 0.198 47 L C -0.153 176.748 176.870 0.053 0.000 1.057 47 L CA 0.409 55.224 54.840 -0.042 0.000 0.871 47 L CB 0.393 42.462 42.059 0.016 0.000 1.364 47 L HN 0.502 nan 8.230 nan 0.000 0.483 48 I N -0.035 120.622 120.570 0.145 0.000 2.569 48 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 48 I C -1.561 174.746 176.117 0.316 0.000 1.088 48 I CA -0.924 60.514 61.300 0.229 0.000 1.047 48 I CB 2.116 40.252 38.000 0.227 0.000 1.237 48 I HN 0.066 nan 8.210 nan 0.000 0.421 49 Y N 4.256 124.600 120.300 0.074 0.000 2.536 49 Y HA 0.830 5.380 4.550 0.000 0.000 0.347 49 Y C 0.293 176.155 175.900 -0.063 0.000 1.000 49 Y CA -1.485 56.633 58.100 0.029 0.000 1.051 49 Y CB 0.961 39.492 38.460 0.119 0.000 1.259 49 Y HN 0.651 nan 8.280 nan 0.000 0.468 50 R N -0.206 120.222 120.500 -0.120 0.000 3.819 50 R HA -0.338 4.002 4.340 -0.000 0.000 0.488 50 R C 1.163 177.366 176.300 -0.161 0.000 0.241 50 R CA 1.118 57.081 56.100 -0.229 0.000 1.530 50 R CB -1.017 29.131 30.300 -0.253 0.000 1.019 50 R HN 0.950 nan 8.270 nan 0.000 0.557 51 M N 0.943 120.461 119.600 -0.135 0.000 2.800 51 M HA -0.193 4.287 4.480 -0.000 0.000 0.271 51 M C 0.904 177.200 176.300 -0.006 0.000 1.059 51 M CA 2.923 58.201 55.300 -0.036 0.000 1.071 51 M CB -0.167 32.410 32.600 -0.039 0.000 1.227 51 M HN 0.613 nan 8.290 nan 0.000 0.505 52 S N -1.398 114.259 115.700 -0.071 0.000 2.701 52 S HA 0.397 4.867 4.470 -0.000 0.000 0.228 52 S C -0.642 173.873 174.600 -0.143 0.000 0.948 52 S CA -1.010 57.159 58.200 -0.051 0.000 1.129 52 S CB -0.826 62.368 63.200 -0.010 0.000 1.352 52 S HN 0.422 nan 8.310 nan 0.000 0.446 53 N N 1.613 120.116 118.700 -0.329 0.000 2.488 53 N HA 0.529 5.269 4.740 -0.000 0.000 0.274 53 N C -0.860 174.428 175.510 -0.369 0.000 1.111 53 N CA -0.331 52.393 53.050 -0.544 0.000 0.974 53 N CB 0.581 38.324 38.487 -1.240 0.000 1.089 53 N HN 0.317 nan 8.380 nan 0.000 0.465 54 L N 1.879 123.036 121.223 -0.111 0.000 2.305 54 L HA 0.478 4.818 4.340 -0.000 0.000 0.281 54 L C 0.772 177.787 176.870 0.242 0.000 1.085 54 L CA -0.502 54.379 54.840 0.068 0.000 0.813 54 L CB 0.650 42.739 42.059 0.050 0.000 1.157 54 L HN 0.578 nan 8.230 nan 0.000 0.436 55 A N 2.344 125.308 122.820 0.241 0.000 2.406 55 A HA 0.328 4.648 4.320 -0.000 0.000 0.243 55 A C 0.541 178.173 177.584 0.080 0.000 1.082 55 A CA -0.157 51.980 52.037 0.167 0.000 0.786 55 A CB 0.094 19.116 19.000 0.036 0.000 1.029 55 A HN 0.685 nan 8.150 nan 0.000 0.495 56 S N -0.076 115.649 115.700 0.042 0.000 2.537 56 S HA 0.408 4.878 4.470 -0.000 0.000 0.286 56 S C 1.432 176.035 174.600 0.005 0.000 1.299 56 S CA 1.086 59.301 58.200 0.024 0.000 1.067 56 S CB -0.319 62.886 63.200 0.009 0.000 0.864 56 S HN 2.449 nan 8.310 nan 0.000 0.494 57 G N 2.996 111.802 108.800 0.009 0.000 2.217 57 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 57 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 57 G C 0.122 175.016 174.900 -0.010 0.000 0.990 57 G CA 0.033 45.133 45.100 -0.000 0.000 0.627 57 G HN 1.051 nan 8.290 nan 0.000 0.522 58 V N 4.161 124.062 119.914 -0.022 0.000 2.470 58 V HA 0.376 4.496 4.120 -0.000 0.000 0.276 58 V C -0.951 175.166 176.094 0.038 0.000 1.040 58 V CA -0.927 61.333 62.300 -0.065 0.000 1.008 58 V CB 0.996 32.742 31.823 -0.127 0.000 0.990 58 V HN 0.328 nan 8.190 nan 0.000 0.477 59 P HA 0.078 nan 4.420 nan 0.000 0.267 59 P C 0.165 177.620 177.300 0.258 0.000 1.205 59 P CA -0.186 63.033 63.100 0.198 0.000 0.765 59 P CB 0.543 32.401 31.700 0.264 0.000 0.828 60 D N 2.108 122.591 120.400 0.139 0.000 2.411 60 D HA -0.199 4.441 4.640 -0.000 0.000 0.226 60 D C 1.693 178.043 176.300 0.083 0.000 0.988 60 D CA 0.483 54.545 54.000 0.104 0.000 0.938 60 D CB -0.373 40.457 40.800 0.050 0.000 0.883 60 D HN 0.355 nan 8.370 nan 0.000 0.525 61 R N -0.378 120.175 120.500 0.089 0.000 2.152 61 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 61 R C -0.170 176.004 176.300 -0.209 0.000 1.117 61 R CA 0.449 56.495 56.100 -0.089 0.000 0.981 61 R CB -0.106 30.090 30.300 -0.174 0.000 0.870 61 R HN 0.121 nan 8.270 nan 0.000 0.451 62 F N 0.355 120.279 119.950 -0.042 0.000 2.371 62 F HA 0.323 4.850 4.527 -0.000 0.000 0.329 62 F C 0.382 176.137 175.800 -0.075 0.000 1.107 62 F CA -0.296 57.661 58.000 -0.071 0.000 1.137 62 F CB 1.718 40.692 39.000 -0.044 0.000 1.214 62 F HN 0.008 nan 8.300 nan 0.000 0.536 63 S N 0.067 115.797 115.700 0.050 0.000 2.552 63 S HA 0.821 5.291 4.470 -0.000 0.000 0.272 63 S C -0.925 173.645 174.600 -0.051 0.000 1.150 63 S CA -0.741 57.461 58.200 0.002 0.000 0.849 63 S CB 1.352 64.539 63.200 -0.022 0.000 1.113 63 S HN 1.038 nan 8.310 nan 0.000 0.458 64 G N 0.265 109.055 108.800 -0.017 0.000 2.533 64 G HA2 0.846 4.806 3.960 -0.000 0.000 0.304 64 G HA3 0.846 4.806 3.960 -0.000 0.000 0.304 64 G C -0.540 174.404 174.900 0.073 0.000 1.263 64 G CA -0.299 44.810 45.100 0.015 0.000 0.964 64 G HN 1.810 nan 8.290 nan 0.000 0.479 65 S N -1.382 114.404 115.700 0.144 0.000 2.757 65 S HA 0.944 5.414 4.470 -0.000 0.000 0.285 65 S C -0.202 174.534 174.600 0.227 0.000 1.196 65 S CA -0.026 58.257 58.200 0.137 0.000 0.856 65 S CB 1.454 64.688 63.200 0.056 0.000 1.212 65 S HN 2.616 nan 8.310 nan 0.000 0.516 66 G N 0.203 109.067 108.800 0.107 0.000 2.348 66 G HA2 0.425 4.385 3.960 -0.000 0.000 0.606 66 G HA3 0.425 4.385 3.960 -0.000 0.000 0.606 66 G C 0.012 174.817 174.900 -0.158 0.000 1.466 66 G CA 0.270 45.348 45.100 -0.035 0.000 0.950 66 G HN 1.758 nan 8.290 nan 0.000 0.657 67 S N 0.302 115.820 115.700 -0.303 0.000 2.154 67 S HA 0.482 4.952 4.470 -0.000 0.000 0.154 67 S C 2.010 176.436 174.600 -0.290 0.000 1.392 67 S CA 1.741 59.798 58.200 -0.238 0.000 2.418 67 S CB -0.347 62.727 63.200 -0.210 0.000 0.325 67 S HN 2.199 nan 8.310 nan 0.000 0.348 68 G N -0.618 108.008 108.800 -0.291 0.000 2.728 68 G HA2 0.256 4.216 3.960 -0.000 0.000 0.203 68 G HA3 0.256 4.216 3.960 -0.000 0.000 0.203 68 G C 1.096 175.923 174.900 -0.122 0.000 1.073 68 G CA 0.680 45.716 45.100 -0.106 0.000 0.778 68 G HN 0.838 nan 8.290 nan 0.000 0.553 69 T N -2.870 111.496 114.554 -0.314 0.000 3.058 69 T HA 0.609 4.959 4.350 -0.000 0.000 0.278 69 T C 0.624 175.130 174.700 -0.324 0.000 0.974 69 T CA 0.603 62.618 62.100 -0.142 0.000 0.893 69 T CB 0.999 69.851 68.868 -0.027 0.000 1.138 69 T HN 0.446 nan 8.240 nan 0.000 0.529 70 A N 1.245 123.664 122.820 -0.668 0.000 2.291 70 A HA 0.769 5.089 4.320 -0.000 0.000 0.311 70 A C -1.199 175.939 177.584 -0.744 0.000 1.224 70 A CA -0.695 51.065 52.037 -0.461 0.000 0.821 70 A CB 0.573 19.433 19.000 -0.233 0.000 1.172 70 A HN 0.351 nan 8.150 nan 0.000 0.494 71 F N 0.533 120.560 119.950 0.127 0.000 2.577 71 F HA 0.729 5.256 4.527 0.000 0.000 0.318 71 F C 0.474 176.446 175.800 0.287 0.000 1.065 71 F CA -0.398 57.727 58.000 0.207 0.000 0.929 71 F CB 2.897 42.044 39.000 0.245 0.000 1.237 71 F HN 0.380 nan 8.300 nan 0.000 0.468 72 T N 3.000 117.810 114.554 0.427 0.000 2.921 72 T HA 0.510 4.860 4.350 -0.000 0.000 0.297 72 T C -1.589 173.126 174.700 0.025 0.000 1.013 72 T CA -0.468 61.763 62.100 0.218 0.000 0.990 72 T CB 1.685 70.598 68.868 0.075 0.000 1.023 72 T HN 0.486 nan 8.240 nan 0.000 0.447 73 L N 3.471 124.485 121.223 -0.348 0.000 2.282 73 L HA 0.716 5.056 4.340 -0.000 0.000 0.288 73 L C -0.128 176.489 176.870 -0.422 0.000 1.033 73 L CA -0.383 54.027 54.840 -0.716 0.000 0.807 73 L CB 0.842 41.943 42.059 -1.596 0.000 1.209 73 L HN 0.580 nan 8.230 nan 0.000 0.423 74 R N 5.779 126.101 120.500 -0.297 0.000 2.534 74 R HA 0.620 4.960 4.340 -0.000 0.000 0.301 74 R C -1.613 174.514 176.300 -0.289 0.000 0.961 74 R CA -0.656 55.296 56.100 -0.247 0.000 0.871 74 R CB 1.152 31.355 30.300 -0.161 0.000 1.170 74 R HN 0.794 nan 8.270 nan 0.000 0.446 75 I N 2.995 123.348 120.570 -0.362 0.000 2.354 75 I HA 0.133 4.303 4.170 -0.000 0.000 0.292 75 I C 1.233 177.128 176.117 -0.371 0.000 0.989 75 I CA -0.268 60.711 61.300 -0.535 0.000 1.188 75 I CB 2.020 39.632 38.000 -0.647 0.000 1.342 75 I HN 0.726 nan 8.210 nan 0.000 0.457 76 S N 5.283 120.776 115.700 -0.346 0.000 2.406 76 S HA 0.029 4.499 4.470 -0.000 0.000 0.211 76 S C 1.087 175.577 174.600 -0.183 0.000 1.045 76 S CA 1.243 59.313 58.200 -0.217 0.000 1.058 76 S CB 0.114 63.212 63.200 -0.170 0.000 1.044 76 S HN 0.606 nan 8.310 nan 0.000 0.413 77 R N 1.191 121.586 120.500 -0.175 0.000 3.050 77 R HA 0.406 4.746 4.340 -0.000 0.000 0.275 77 R C -1.032 175.188 176.300 -0.134 0.000 1.373 77 R CA -0.325 55.699 56.100 -0.126 0.000 1.612 77 R CB 1.054 31.302 30.300 -0.088 0.000 1.218 77 R HN 0.189 nan 8.270 nan 0.000 0.621 78 V N 2.108 121.930 119.914 -0.154 0.000 2.814 78 V HA -0.220 3.900 4.120 -0.000 0.000 0.298 78 V C 0.761 176.813 176.094 -0.070 0.000 1.195 78 V CA 1.167 63.389 62.300 -0.129 0.000 1.323 78 V CB -0.202 31.557 31.823 -0.105 0.000 0.842 78 V HN 0.600 nan 8.190 nan 0.000 0.494 79 E N 2.756 122.933 120.200 -0.038 0.000 2.235 79 E HA 0.646 4.996 4.350 -0.000 0.000 0.265 79 E C 1.032 177.639 176.600 0.011 0.000 0.940 79 E CA -0.258 56.136 56.400 -0.009 0.000 0.819 79 E CB 1.658 31.365 29.700 0.011 0.000 1.206 79 E HN 0.627 nan 8.360 nan 0.000 0.409 80 A N 1.350 124.169 122.820 -0.002 0.000 1.948 80 A HA -0.234 4.085 4.320 -0.000 0.000 0.220 80 A C 1.831 179.425 177.584 0.017 0.000 1.177 80 A CA 1.866 53.899 52.037 -0.007 0.000 0.636 80 A CB -0.386 18.597 19.000 -0.028 0.000 0.815 80 A HN 0.601 nan 8.150 nan 0.000 0.449 81 E N 0.422 120.643 120.200 0.034 0.000 2.516 81 E HA -0.087 4.263 4.350 -0.000 0.000 0.199 81 E C 0.518 177.178 176.600 0.100 0.000 1.069 81 E CA 0.751 57.182 56.400 0.052 0.000 0.876 81 E CB -0.226 29.505 29.700 0.052 0.000 0.843 81 E HN 0.544 nan 8.360 nan 0.000 0.530 82 D N -0.275 120.206 120.400 0.135 0.000 2.340 82 D HA -0.028 4.612 4.640 -0.000 0.000 0.220 82 D C 0.252 176.690 176.300 0.230 0.000 1.039 82 D CA 0.293 54.437 54.000 0.240 0.000 0.866 82 D CB 0.041 40.993 40.800 0.253 0.000 0.913 82 D HN 0.148 nan 8.370 nan 0.000 0.523 83 V N -0.942 119.050 119.914 0.131 0.000 2.694 83 V HA 0.561 4.681 4.120 -0.000 0.000 0.306 83 V C 0.770 176.917 176.094 0.087 0.000 1.054 83 V CA 0.181 62.550 62.300 0.116 0.000 1.161 83 V CB 0.552 32.406 31.823 0.052 0.000 0.916 83 V HN 0.243 nan 8.190 nan 0.000 0.490 84 G N 2.628 111.487 108.800 0.097 0.000 2.343 84 G HA2 0.414 4.374 3.960 -0.000 0.000 0.289 84 G HA3 0.414 4.374 3.960 -0.000 0.000 0.289 84 G C -1.400 173.501 174.900 0.003 0.000 1.295 84 G CA -0.244 44.855 45.100 -0.001 0.000 0.869 84 G HN 1.278 nan 8.290 nan 0.000 0.522 85 V N 0.600 120.465 119.914 -0.081 0.000 2.417 85 V HA 0.576 4.696 4.120 -0.000 0.000 0.291 85 V C -1.069 174.915 176.094 -0.184 0.000 1.024 85 V CA -0.689 61.568 62.300 -0.072 0.000 0.861 85 V CB 1.134 32.902 31.823 -0.092 0.000 0.985 85 V HN 0.572 nan 8.190 nan 0.000 0.436 86 Y N 4.133 124.419 120.300 -0.024 0.000 2.326 86 Y HA 0.604 5.154 4.550 0.000 0.000 0.337 86 Y C -0.377 175.591 175.900 0.114 0.000 1.023 86 Y CA -0.570 57.624 58.100 0.157 0.000 1.143 86 Y CB 1.043 39.630 38.460 0.210 0.000 1.183 86 Y HN 0.528 nan 8.280 nan 0.000 0.485 87 Y N 2.028 122.642 120.300 0.524 0.000 2.393 87 Y HA 0.517 5.067 4.550 -0.000 0.000 0.341 87 Y C 0.281 176.427 175.900 0.410 0.000 0.988 87 Y CA -1.347 57.017 58.100 0.440 0.000 1.078 87 Y CB 1.212 39.881 38.460 0.348 0.000 1.203 87 Y HN 0.737 nan 8.280 nan 0.000 0.453 88 c N 2.648 121.360 118.600 0.186 0.000 2.335 88 c HA 0.938 5.508 4.570 -0.000 0.000 0.363 88 c C -0.657 173.436 174.090 0.005 0.000 1.198 88 c CA -1.077 55.024 56.329 -0.379 0.000 2.279 88 c CB 0.912 42.803 42.510 -1.032 0.000 2.334 88 c HN 0.873 nan 8.230 nan 0.000 0.559 89 L N 1.646 122.787 121.223 -0.136 0.000 2.611 89 L HA 0.540 4.880 4.340 -0.000 0.000 0.260 89 L C -0.914 175.854 176.870 -0.169 0.000 0.924 89 L CA -0.104 54.651 54.840 -0.142 0.000 0.901 89 L CB 1.895 43.876 42.059 -0.131 0.000 1.369 89 L HN 1.018 nan 8.230 nan 0.000 0.415 90 Q N 2.113 121.825 119.800 -0.148 0.000 2.235 90 Q HA 0.580 4.920 4.340 -0.000 0.000 0.256 90 Q C -0.616 175.367 176.000 -0.028 0.000 0.951 90 Q CA 0.344 56.104 55.803 -0.072 0.000 0.890 90 Q CB 1.185 29.893 28.738 -0.049 0.000 1.279 90 Q HN 0.784 nan 8.270 nan 0.000 0.444 91 H N 1.028 119.920 119.070 -0.297 0.000 2.750 91 H HA 0.328 4.884 4.556 0.000 0.000 0.239 91 H C -0.037 175.115 175.328 -0.293 0.000 1.210 91 H CA -0.402 55.298 56.048 -0.581 0.000 0.936 91 H CB 0.278 29.445 29.762 -0.992 0.000 2.074 91 H HN 0.523 nan 8.280 nan 0.000 0.622 92 L N 0.302 121.414 121.223 -0.185 0.000 2.162 92 L HA 0.312 4.652 4.340 -0.000 0.000 0.205 92 L C 0.089 176.854 176.870 -0.176 0.000 1.086 92 L CA 1.365 56.034 54.840 -0.284 0.000 0.778 92 L CB 0.382 42.366 42.059 -0.124 0.000 0.928 92 L HN 0.333 nan 8.230 nan 0.000 0.446 93 E N -1.743 118.430 120.200 -0.045 0.000 2.317 93 E HA 0.269 4.619 4.350 -0.000 0.000 0.270 93 E C -1.612 174.920 176.600 -0.114 0.000 0.885 93 E CA -0.871 55.493 56.400 -0.061 0.000 0.760 93 E CB 1.490 31.181 29.700 -0.016 0.000 1.227 93 E HN -0.079 nan 8.360 nan 0.000 0.434 94 Y N 2.163 122.385 120.300 -0.130 0.000 2.319 94 Y HA 0.195 4.745 4.550 -0.000 0.000 0.328 94 Y C -1.588 174.215 175.900 -0.162 0.000 1.133 94 Y CA -1.658 56.244 58.100 -0.330 0.000 1.265 94 Y CB 0.329 38.584 38.460 -0.341 0.000 1.218 94 Y HN 0.273 nan 8.280 nan 0.000 0.508 95 P HA 0.165 nan 4.420 nan 0.000 0.280 95 P C -0.989 176.282 177.300 -0.049 0.000 1.244 95 P CA -0.314 62.757 63.100 -0.048 0.000 0.784 95 P CB 0.635 32.334 31.700 -0.002 0.000 0.913 96 F N 1.291 121.244 119.950 0.005 0.000 2.506 96 F HA 0.291 4.818 4.527 -0.000 0.000 0.351 96 F C 1.540 177.270 175.800 -0.117 0.000 1.136 96 F CA 0.202 58.138 58.000 -0.108 0.000 1.298 96 F CB -0.083 38.833 39.000 -0.141 0.000 1.145 96 F HN 0.295 nan 8.300 nan 0.000 0.593 97 T N -0.184 114.383 114.554 0.021 0.000 2.933 97 T HA 0.692 5.042 4.350 -0.000 0.000 0.305 97 T C -0.948 173.671 174.700 -0.134 0.000 1.092 97 T CA -0.851 61.242 62.100 -0.011 0.000 1.008 97 T CB 1.110 70.016 68.868 0.063 0.000 1.102 97 T HN 0.153 nan 8.240 nan 0.000 0.469 98 F N 0.898 120.899 119.950 0.085 0.000 2.399 98 F HA 0.689 5.216 4.527 -0.000 0.000 0.328 98 F C 1.378 177.250 175.800 0.120 0.000 1.084 98 F CA -0.279 57.777 58.000 0.093 0.000 1.053 98 F CB 1.258 40.293 39.000 0.058 0.000 1.209 98 F HN 0.992 nan 8.300 nan 0.000 0.502 99 G N 0.042 109.067 108.800 0.375 0.000 2.537 99 G HA2 0.424 4.384 3.960 -0.000 0.000 0.273 99 G HA3 0.424 4.384 3.960 -0.000 0.000 0.273 99 G C 0.539 175.644 174.900 0.340 0.000 1.189 99 G CA -0.210 45.050 45.100 0.268 0.000 0.881 99 G HN 0.893 nan 8.290 nan 0.000 0.535 100 A N -0.467 122.488 122.820 0.226 0.000 2.168 100 A HA 0.495 4.815 4.320 -0.000 0.000 0.215 100 A C 1.527 179.191 177.584 0.134 0.000 1.152 100 A CA 1.472 53.630 52.037 0.201 0.000 0.716 100 A CB -0.893 18.184 19.000 0.128 0.000 0.794 100 A HN 2.574 nan 8.150 nan 0.000 0.465 101 G N -2.433 106.366 108.800 -0.002 0.000 2.785 101 G HA2 0.110 4.070 3.960 -0.000 0.000 0.686 101 G HA3 0.110 4.070 3.960 -0.000 0.000 0.686 101 G C -0.505 174.298 174.900 -0.162 0.000 1.155 101 G CA -0.349 44.480 45.100 -0.451 0.000 0.760 101 G HN 0.684 nan 8.290 nan 0.000 0.624 102 T N 2.260 116.761 114.554 -0.089 0.000 2.847 102 T HA 0.493 4.843 4.350 -0.000 0.000 0.291 102 T C 0.326 175.080 174.700 0.090 0.000 0.998 102 T CA -0.595 61.533 62.100 0.046 0.000 0.967 102 T CB 1.532 70.472 68.868 0.120 0.000 0.954 102 T HN 0.755 nan 8.240 nan 0.000 0.441 103 K N 3.368 123.808 120.400 0.066 0.000 2.322 103 K HA 0.388 4.708 4.320 -0.000 0.000 0.283 103 K C -0.610 176.074 176.600 0.141 0.000 1.042 103 K CA -0.700 55.648 56.287 0.101 0.000 0.958 103 K CB 0.432 32.976 32.500 0.073 0.000 0.984 103 K HN 0.306 nan 8.250 nan 0.000 0.473 104 L N 4.316 125.660 121.223 0.201 0.000 2.282 104 L HA 0.340 4.680 4.340 -0.000 0.000 0.288 104 L C -1.066 175.891 176.870 0.145 0.000 1.033 104 L CA 0.210 55.157 54.840 0.177 0.000 0.807 104 L CB 1.147 43.368 42.059 0.271 0.000 1.209 104 L HN 0.727 nan 8.230 nan 0.000 0.423 105 E N 5.265 125.537 120.200 0.120 0.000 2.238 105 E HA 0.502 4.852 4.350 -0.000 0.000 0.267 105 E C -1.322 175.350 176.600 0.121 0.000 0.887 105 E CA -0.790 55.696 56.400 0.143 0.000 0.769 105 E CB 2.426 32.226 29.700 0.167 0.000 1.187 105 E HN 0.513 nan 8.360 nan 0.000 0.416 106 L N 2.454 123.754 121.223 0.129 0.000 2.307 106 L HA 0.405 4.745 4.340 -0.000 0.000 0.284 106 L C -0.207 176.730 176.870 0.110 0.000 1.023 106 L CA -0.721 54.166 54.840 0.078 0.000 0.810 106 L CB 1.133 43.201 42.059 0.014 0.000 1.231 106 L HN 0.289 nan 8.230 nan 0.000 0.423 107 K N 4.274 124.710 120.400 0.059 0.000 2.276 107 K HA 0.412 4.732 4.320 -0.000 0.000 0.285 107 K C -0.435 176.065 176.600 -0.168 0.000 1.062 107 K CA -0.431 55.888 56.287 0.053 0.000 0.918 107 K CB 1.077 33.621 32.500 0.073 0.000 1.055 107 K HN 0.548 nan 8.250 nan 0.000 0.477 108 R N 0.831 121.001 120.500 -0.549 0.000 2.987 108 R HA 0.682 5.022 4.340 -0.000 0.000 0.248 108 R C -1.027 174.987 176.300 -0.476 0.000 1.264 108 R CA -1.109 54.665 56.100 -0.543 0.000 1.026 108 R CB 0.651 30.592 30.300 -0.599 0.000 1.286 108 R HN 0.406 nan 8.270 nan 0.000 0.483 109 A N 1.093 123.757 122.820 -0.261 0.000 2.488 109 A HA 0.134 4.454 4.320 -0.000 0.000 0.249 109 A C -0.589 176.997 177.584 0.003 0.000 1.083 109 A CA -0.073 51.910 52.037 -0.091 0.000 0.768 109 A CB -0.340 18.631 19.000 -0.048 0.000 1.017 109 A HN 0.706 nan 8.150 nan 0.000 0.496 110 D N 0.516 120.999 120.400 0.139 0.000 2.548 110 D HA 0.368 5.008 4.640 -0.000 0.000 0.231 110 D C 0.255 176.676 176.300 0.203 0.000 1.142 110 D CA 2.093 56.247 54.000 0.257 0.000 0.866 110 D CB 0.403 41.309 40.800 0.175 0.000 1.190 110 D HN 0.856 nan 8.370 nan 0.000 0.469 111 A N 1.307 124.288 122.820 0.269 0.000 2.520 111 A HA 0.739 5.059 4.320 -0.000 0.000 0.298 111 A C -0.989 176.732 177.584 0.229 0.000 1.051 111 A CA -0.455 51.711 52.037 0.215 0.000 0.690 111 A CB 1.603 20.733 19.000 0.217 0.000 1.281 111 A HN 0.588 nan 8.150 nan 0.000 0.402 112 A N 2.625 125.544 122.820 0.166 0.000 2.295 112 A HA 0.884 5.204 4.320 -0.000 0.000 0.318 112 A C -2.470 175.224 177.584 0.182 0.000 1.134 112 A CA -1.659 50.462 52.037 0.140 0.000 0.827 112 A CB 0.177 19.225 19.000 0.080 0.000 1.136 112 A HN 0.619 nan 8.150 nan 0.000 0.493 113 P HA 0.240 nan 4.420 nan 0.000 0.278 113 P C -0.595 176.790 177.300 0.142 0.000 1.238 113 P CA -0.001 63.237 63.100 0.230 0.000 0.794 113 P CB 0.957 32.767 31.700 0.182 0.000 0.955 114 T N 2.281 116.928 114.554 0.155 0.000 2.727 114 T HA 0.262 4.612 4.350 -0.000 0.000 0.298 114 T C 0.226 175.004 174.700 0.130 0.000 0.942 114 T CA -0.236 61.933 62.100 0.114 0.000 0.997 114 T CB 0.087 69.018 68.868 0.105 0.000 0.917 114 T HN 0.096 nan 8.240 nan 0.000 0.487 115 V N 3.950 123.917 119.914 0.088 0.000 2.481 115 V HA 0.537 4.657 4.120 -0.000 0.000 0.286 115 V C 0.195 176.339 176.094 0.084 0.000 1.042 115 V CA -0.614 61.733 62.300 0.080 0.000 0.928 115 V CB 1.574 33.395 31.823 -0.003 0.000 0.986 115 V HN 0.908 nan 8.190 nan 0.000 0.462 116 S N 4.944 120.736 115.700 0.153 0.000 2.557 116 S HA 0.706 5.176 4.470 -0.000 0.000 0.291 116 S C -0.628 173.975 174.600 0.005 0.000 1.116 116 S CA -0.418 57.839 58.200 0.094 0.000 0.992 116 S CB 1.971 65.406 63.200 0.392 0.000 1.028 116 S HN 0.667 nan 8.310 nan 0.000 0.484 117 I N 2.439 122.840 120.570 -0.282 0.000 2.562 117 I HA 0.720 4.890 4.170 -0.000 0.000 0.301 117 I C -1.914 173.902 176.117 -0.502 0.000 1.003 117 I CA -1.018 60.212 61.300 -0.115 0.000 1.127 117 I CB 1.042 39.090 38.000 0.079 0.000 1.304 117 I HN 0.581 nan 8.210 nan 0.000 0.446 118 F N 7.041 127.052 119.950 0.102 0.000 2.585 118 F HA 0.493 5.020 4.527 -0.000 0.000 0.319 118 F C -2.297 173.462 175.800 -0.068 0.000 1.165 118 F CA -1.876 56.110 58.000 -0.024 0.000 0.949 118 F CB 1.425 40.393 39.000 -0.052 0.000 1.218 118 F HN 0.241 nan 8.300 nan 0.000 0.453 119 P HA 0.274 nan 4.420 nan 0.000 0.274 119 P C -2.415 174.801 177.300 -0.139 0.000 1.256 119 P CA -1.048 61.804 63.100 -0.413 0.000 0.795 119 P CB 0.259 31.367 31.700 -0.986 0.000 1.038 131 S N -0.354 115.294 115.700 -0.087 0.000 2.568 131 S HA 0.721 5.191 4.470 -0.000 0.000 0.293 131 S C -0.206 174.328 174.600 -0.110 0.000 1.089 131 S CA -0.637 57.491 58.200 -0.121 0.000 0.945 131 S CB 2.105 65.240 63.200 -0.109 0.000 1.077 131 S HN 0.688 nan 8.310 nan 0.000 0.485 132 V N 2.426 122.244 119.914 -0.160 0.000 2.370 132 V HA 0.550 4.670 4.120 -0.000 0.000 0.279 132 V C -0.094 176.029 176.094 0.048 0.000 1.029 132 V CA -0.614 61.663 62.300 -0.037 0.000 0.870 132 V CB 1.148 32.918 31.823 -0.087 0.000 0.984 132 V HN 0.641 nan 8.190 nan 0.000 0.451 133 V N 5.765 125.769 119.914 0.151 0.000 2.628 133 V HA 0.702 4.822 4.120 -0.000 0.000 0.306 133 V C -0.576 175.590 176.094 0.121 0.000 1.045 133 V CA -0.287 62.063 62.300 0.083 0.000 0.905 133 V CB 1.695 33.411 31.823 -0.178 0.000 0.997 133 V HN 1.043 nan 8.190 nan 0.000 0.436 134 c N 7.093 125.715 118.600 0.037 0.000 2.441 134 c HA 0.789 5.359 4.570 -0.000 0.000 0.318 134 c C -0.989 172.999 174.090 -0.169 0.000 1.222 134 c CA -0.693 55.599 56.329 -0.062 0.000 1.474 134 c CB 0.706 43.135 42.510 -0.136 0.000 2.125 134 c HN 0.796 nan 8.230 nan 0.000 0.479 135 F N 5.586 125.644 119.950 0.181 0.000 2.458 135 F HA 0.636 5.163 4.527 -0.000 0.000 0.336 135 F C -0.097 175.759 175.800 0.094 0.000 1.114 135 F CA -1.018 57.055 58.000 0.122 0.000 0.987 135 F CB 1.370 40.460 39.000 0.149 0.000 1.130 135 F HN 0.226 nan 8.300 nan 0.000 0.458 136 L N 4.907 126.306 121.223 0.295 0.000 2.435 136 L HA 0.378 4.718 4.340 -0.000 0.000 0.253 136 L C -0.370 176.751 176.870 0.420 0.000 1.087 136 L CA -0.404 54.593 54.840 0.261 0.000 0.950 136 L CB -0.235 41.901 42.059 0.129 0.000 1.304 136 L HN 0.414 nan 8.230 nan 0.000 0.453 137 N N 1.375 120.254 118.700 0.297 0.000 2.495 137 N HA 0.245 4.985 4.740 -0.000 0.000 0.280 137 N C 0.017 175.626 175.510 0.165 0.000 1.168 137 N CA -0.665 52.495 53.050 0.183 0.000 0.978 137 N CB 0.445 38.977 38.487 0.076 0.000 1.191 137 N HN 0.321 nan 8.380 nan 0.000 0.497 138 N N -0.443 118.246 118.700 -0.019 0.000 2.666 138 N HA -0.223 4.517 4.740 -0.000 0.000 0.274 138 N C -1.154 174.408 175.510 0.088 0.000 1.043 138 N CA 0.621 53.646 53.050 -0.042 0.000 0.782 138 N CB -1.444 37.046 38.487 0.005 0.000 0.912 138 N HN 0.438 nan 8.380 nan 0.000 0.556 139 F N -1.710 118.340 119.950 0.167 0.000 2.613 139 F HA 0.874 5.401 4.527 -0.000 0.000 0.342 139 F C -0.296 175.690 175.800 0.309 0.000 1.066 139 F CA -1.632 56.482 58.000 0.190 0.000 1.002 139 F CB 1.260 40.344 39.000 0.141 0.000 1.319 139 F HN 0.041 nan 8.300 nan 0.000 0.495 140 Y N 1.200 121.797 120.300 0.496 0.000 2.474 140 Y HA 0.457 5.007 4.550 -0.000 0.000 0.326 140 Y C -2.940 173.136 175.900 0.292 0.000 1.160 140 Y CA -1.956 56.380 58.100 0.393 0.000 1.056 140 Y CB 2.135 40.733 38.460 0.232 0.000 1.330 140 Y HN 0.554 nan 8.280 nan 0.000 0.447 141 P HA 0.122 nan 4.420 nan 0.000 0.286 141 P C -0.040 177.117 177.300 -0.238 0.000 1.293 141 P CA -0.135 62.459 63.100 -0.843 0.000 0.770 141 P CB 1.251 32.617 31.700 -0.556 0.000 1.206 142 K N -0.387 119.728 120.400 -0.475 0.000 2.097 142 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 142 K C -0.251 176.321 176.600 -0.048 0.000 1.049 142 K CA 1.357 57.366 56.287 -0.464 0.000 0.933 142 K CB -0.653 31.269 32.500 -0.963 0.000 0.717 142 K HN 0.430 nan 8.250 nan 0.000 0.442 143 D N 1.234 121.565 120.400 -0.114 0.000 2.367 143 D HA 0.151 4.791 4.640 -0.000 0.000 0.255 143 D C -0.441 175.830 176.300 -0.048 0.000 1.300 143 D CA 0.362 54.323 54.000 -0.064 0.000 0.959 143 D CB 0.605 41.352 40.800 -0.088 0.000 1.064 143 D HN 0.153 nan 8.370 nan 0.000 0.509 144 I N 1.578 122.136 120.570 -0.021 0.000 2.802 144 I HA 0.313 4.483 4.170 -0.000 0.000 0.298 144 I C -1.354 174.736 176.117 -0.046 0.000 1.176 144 I CA -0.895 60.313 61.300 -0.154 0.000 1.025 144 I CB 1.723 39.381 38.000 -0.569 0.000 1.243 144 I HN 0.176 nan 8.210 nan 0.000 0.424 145 N N 4.969 123.623 118.700 -0.077 0.000 2.404 145 N HA 0.642 5.382 4.740 -0.000 0.000 0.297 145 N C -1.298 174.165 175.510 -0.079 0.000 1.163 145 N CA -0.408 52.627 53.050 -0.024 0.000 0.864 145 N CB 2.508 40.987 38.487 -0.013 0.000 1.247 145 N HN 0.222 nan 8.380 nan 0.000 0.510 146 V N 0.886 120.770 119.914 -0.051 0.000 2.823 146 V HA 0.480 4.600 4.120 -0.000 0.000 0.312 146 V C -0.355 175.684 176.094 -0.092 0.000 1.072 146 V CA -0.773 61.452 62.300 -0.125 0.000 0.937 146 V CB 2.204 33.940 31.823 -0.145 0.000 1.013 146 V HN 0.439 nan 8.190 nan 0.000 0.430 147 K N 1.929 122.223 120.400 -0.178 0.000 2.378 147 K HA 0.505 4.825 4.320 -0.000 0.000 0.252 147 K C -1.616 174.877 176.600 -0.179 0.000 0.931 147 K CA -0.336 55.898 56.287 -0.089 0.000 0.794 147 K CB 2.334 34.795 32.500 -0.065 0.000 1.181 147 K HN 0.690 nan 8.250 nan 0.000 0.425 148 W N 1.930 123.212 121.300 -0.031 0.000 2.606 148 W HA 0.462 5.122 4.660 -0.000 0.000 0.332 148 W C 0.056 176.547 176.519 -0.047 0.000 1.052 148 W CA -0.505 56.819 57.345 -0.034 0.000 1.223 148 W CB 1.586 31.033 29.460 -0.022 0.000 1.383 148 W HN 0.164 nan 8.180 nan 0.000 0.524 149 K N 3.873 124.419 120.400 0.243 0.000 2.525 149 K HA 0.541 4.861 4.320 -0.000 0.000 0.254 149 K C -1.267 175.343 176.600 0.016 0.000 0.934 149 K CA -0.820 55.511 56.287 0.074 0.000 0.802 149 K CB 2.380 34.875 32.500 -0.009 0.000 1.295 149 K HN 0.347 nan 8.250 nan 0.000 0.433 150 I N 2.199 122.703 120.570 -0.109 0.000 2.406 150 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 150 I C -0.512 175.393 176.117 -0.354 0.000 0.999 150 I CA -0.639 60.458 61.300 -0.338 0.000 1.124 150 I CB 1.658 39.420 38.000 -0.397 0.000 1.289 150 I HN 0.656 nan 8.210 nan 0.000 0.441 151 D N 5.792 125.981 120.400 -0.351 0.000 2.740 151 D HA -0.201 4.439 4.640 -0.000 0.000 0.231 151 D C 1.271 177.508 176.300 -0.106 0.000 1.194 151 D CA 1.571 55.475 54.000 -0.159 0.000 0.673 151 D CB -0.618 40.206 40.800 0.039 0.000 0.995 151 D HN 1.141 nan 8.370 nan 0.000 0.411 152 G N -0.517 108.215 108.800 -0.113 0.000 2.382 152 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.259 152 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.259 152 G C 0.514 175.379 174.900 -0.059 0.000 1.009 152 G CA 0.779 45.836 45.100 -0.073 0.000 0.625 152 G HN 0.681 nan 8.290 nan 0.000 0.541 153 S N 1.263 116.919 115.700 -0.073 0.000 2.505 153 S HA 0.455 4.925 4.470 -0.000 0.000 0.276 153 S C 0.249 174.824 174.600 -0.042 0.000 1.274 153 S CA 0.243 58.410 58.200 -0.055 0.000 1.053 153 S CB 1.543 64.702 63.200 -0.068 0.000 0.919 153 S HN 0.784 nan 8.310 nan 0.000 0.490 154 E N 2.493 122.685 120.200 -0.013 0.000 1.944 154 E HA 0.181 4.531 4.350 -0.000 0.000 0.272 154 E C -0.093 176.526 176.600 0.032 0.000 1.195 154 E CA -0.588 55.823 56.400 0.018 0.000 0.926 154 E CB 0.243 29.953 29.700 0.016 0.000 1.051 154 E HN 0.326 nan 8.360 nan 0.000 0.404 155 R N 2.862 123.393 120.500 0.052 0.000 2.543 155 R HA 0.114 4.454 4.340 -0.000 0.000 0.277 155 R C 0.244 176.584 176.300 0.068 0.000 1.074 155 R CA 0.540 56.661 56.100 0.034 0.000 1.076 155 R CB 0.643 30.944 30.300 0.002 0.000 0.993 155 R HN 0.801 nan 8.270 nan 0.000 0.459 156 Q N 1.373 121.192 119.800 0.031 0.000 2.534 156 Q HA 0.234 4.574 4.340 -0.000 0.000 0.252 156 Q C -0.327 175.679 176.000 0.010 0.000 0.850 156 Q CA -0.191 55.638 55.803 0.043 0.000 0.974 156 Q CB 0.423 29.185 28.738 0.039 0.000 1.205 156 Q HN 0.590 nan 8.270 nan 0.000 0.593 157 N N 0.616 119.309 118.700 -0.011 0.000 2.530 157 N HA 0.195 4.935 4.740 -0.000 0.000 0.273 157 N C 0.594 176.065 175.510 -0.065 0.000 1.173 157 N CA 1.253 54.288 53.050 -0.025 0.000 0.967 157 N CB 1.245 39.722 38.487 -0.017 0.000 1.109 157 N HN 0.458 nan 8.380 nan 0.000 0.453 158 G N -0.299 108.462 108.800 -0.064 0.000 2.131 158 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.223 158 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.223 158 G C -0.427 174.388 174.900 -0.142 0.000 0.990 158 G CA -0.212 44.828 45.100 -0.100 0.000 0.671 158 G HN 0.448 nan 8.290 nan 0.000 0.521 159 V N 1.296 121.153 119.914 -0.096 0.000 2.459 159 V HA 0.765 4.885 4.120 -0.000 0.000 0.295 159 V C 0.405 176.503 176.094 0.006 0.000 1.029 159 V CA -0.673 61.579 62.300 -0.079 0.000 0.874 159 V CB 1.860 33.677 31.823 -0.010 0.000 0.985 159 V HN 0.292 nan 8.190 nan 0.000 0.438 160 L N 4.831 126.063 121.223 0.015 0.000 2.409 160 L HA 0.555 4.895 4.340 -0.000 0.000 0.272 160 L C -0.463 176.443 176.870 0.059 0.000 0.980 160 L CA -0.392 54.481 54.840 0.055 0.000 0.826 160 L CB 2.146 44.227 42.059 0.037 0.000 1.268 160 L HN 0.676 nan 8.230 nan 0.000 0.407 161 N N 0.935 119.687 118.700 0.086 0.000 2.459 161 N HA 0.650 5.390 4.740 -0.000 0.000 0.288 161 N C -1.038 174.441 175.510 -0.051 0.000 1.186 161 N CA -0.602 52.394 53.050 -0.089 0.000 0.917 161 N CB 2.110 40.449 38.487 -0.248 0.000 1.219 161 N HN 0.371 nan 8.380 nan 0.000 0.525 162 S N 0.106 115.612 115.700 -0.323 0.000 2.566 162 S HA 0.406 4.876 4.470 -0.000 0.000 0.273 162 S C -1.925 172.608 174.600 -0.112 0.000 1.157 162 S CA -0.684 57.535 58.200 0.032 0.000 0.938 162 S CB 0.608 63.861 63.200 0.088 0.000 1.087 162 S HN 0.489 nan 8.310 nan 0.000 0.474 163 W N 2.896 124.271 121.300 0.124 0.000 2.639 163 W HA 0.428 5.088 4.660 0.000 0.000 0.347 163 W C 0.631 177.218 176.519 0.114 0.000 1.067 163 W CA -0.892 56.537 57.345 0.141 0.000 1.218 163 W CB 1.868 31.410 29.460 0.136 0.000 1.393 163 W HN 0.768 nan 8.180 nan 0.000 0.557 164 T N -1.661 113.084 114.554 0.318 0.000 2.897 164 T HA 0.288 4.638 4.350 -0.000 0.000 0.278 164 T C -0.081 174.771 174.700 0.255 0.000 0.981 164 T CA -0.698 61.523 62.100 0.201 0.000 0.973 164 T CB 1.670 70.590 68.868 0.086 0.000 1.092 164 T HN 0.198 nan 8.240 nan 0.000 0.543 165 D N 0.237 120.734 120.400 0.162 0.000 2.387 165 D HA 0.169 4.809 4.640 -0.000 0.000 0.251 165 D C 0.231 176.556 176.300 0.042 0.000 1.141 165 D CA -0.413 53.691 54.000 0.173 0.000 0.987 165 D CB 0.680 41.543 40.800 0.104 0.000 1.116 165 D HN 0.702 nan 8.370 nan 0.000 0.491 166 Q N 0.871 120.638 119.800 -0.056 0.000 2.304 166 Q HA -0.091 4.249 4.340 -0.000 0.000 0.315 166 Q C -0.171 175.672 176.000 -0.262 0.000 1.075 166 Q CA 0.360 55.869 55.803 -0.491 0.000 0.988 166 Q CB 0.498 29.039 28.738 -0.328 0.000 1.146 166 Q HN 0.277 nan 8.270 nan 0.000 0.383 167 D N 1.705 121.924 120.400 -0.302 0.000 2.425 167 D HA -0.048 4.592 4.640 -0.000 0.000 0.247 167 D C 0.500 176.731 176.300 -0.115 0.000 1.147 167 D CA 0.446 54.346 54.000 -0.167 0.000 0.879 167 D CB 0.957 41.660 40.800 -0.163 0.000 1.179 167 D HN 0.718 nan 8.370 nan 0.000 0.456 168 S N 3.152 118.811 115.700 -0.070 0.000 2.522 168 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 168 S C 1.255 175.834 174.600 -0.036 0.000 0.986 168 S CA 0.514 58.690 58.200 -0.040 0.000 0.929 168 S CB 0.255 63.444 63.200 -0.020 0.000 0.769 168 S HN 0.478 nan 8.310 nan 0.000 0.529 169 K N 1.018 121.390 120.400 -0.048 0.000 2.240 169 K HA 0.104 4.424 4.320 -0.000 0.000 0.202 169 K C 1.063 177.633 176.600 -0.049 0.000 1.053 169 K CA 1.099 57.362 56.287 -0.040 0.000 0.973 169 K CB 0.052 32.531 32.500 -0.036 0.000 0.924 169 K HN 0.559 nan 8.250 nan 0.000 0.477 170 D N -1.441 118.919 120.400 -0.066 0.000 2.469 170 D HA 0.090 4.730 4.640 -0.000 0.000 0.213 170 D C -0.075 176.163 176.300 -0.103 0.000 1.135 170 D CA -0.086 53.870 54.000 -0.073 0.000 0.834 170 D CB 0.761 41.526 40.800 -0.059 0.000 1.009 170 D HN -0.110 nan 8.370 nan 0.000 0.507 171 S N -0.992 114.632 115.700 -0.126 0.000 3.382 171 S HA -0.197 4.273 4.470 -0.000 0.000 0.293 171 S C 0.615 175.100 174.600 -0.191 0.000 1.262 171 S CA 1.049 59.150 58.200 -0.164 0.000 0.969 171 S CB -2.715 60.401 63.200 -0.141 0.000 1.136 171 S HN 0.829 nan 8.310 nan 0.000 0.635 172 T N -1.020 113.427 114.554 -0.178 0.000 2.847 172 T HA 0.711 5.061 4.350 -0.000 0.000 0.279 172 T C -0.191 174.258 174.700 -0.419 0.000 0.984 172 T CA -0.476 61.552 62.100 -0.120 0.000 0.988 172 T CB 0.834 69.661 68.868 -0.068 0.000 1.040 172 T HN 0.189 nan 8.240 nan 0.000 0.528 173 Y N -0.793 119.325 120.300 -0.302 0.000 2.549 173 Y HA 0.651 5.201 4.550 0.000 0.000 0.339 173 Y C 0.490 175.806 175.900 -0.973 0.000 1.053 173 Y CA -0.818 56.992 58.100 -0.483 0.000 1.105 173 Y CB 2.593 40.823 38.460 -0.384 0.000 1.258 173 Y HN 0.782 nan 8.280 nan 0.000 0.478 174 S N 2.336 117.808 115.700 -0.380 0.000 2.569 174 S HA 0.697 5.167 4.470 -0.000 0.000 0.280 174 S C -1.366 173.275 174.600 0.068 0.000 1.111 174 S CA -0.902 57.161 58.200 -0.229 0.000 0.887 174 S CB 2.031 65.175 63.200 -0.093 0.000 1.095 174 S HN 0.642 nan 8.310 nan 0.000 0.476 175 M N 1.838 121.561 119.600 0.205 0.000 2.484 175 M HA 0.607 5.087 4.480 -0.000 0.000 0.289 175 M C -1.585 174.735 176.300 0.034 0.000 1.206 175 M CA -0.356 54.906 55.300 -0.063 0.000 0.892 175 M CB 2.170 34.579 32.600 -0.317 0.000 1.712 175 M HN 0.651 nan 8.290 nan 0.000 0.462 176 S N 1.606 117.275 115.700 -0.052 0.000 2.513 176 S HA 0.734 5.204 4.470 -0.000 0.000 0.299 176 S C -1.435 173.138 174.600 -0.045 0.000 1.087 176 S CA -0.410 57.857 58.200 0.110 0.000 1.012 176 S CB 1.766 65.115 63.200 0.248 0.000 1.044 176 S HN 0.712 nan 8.310 nan 0.000 0.485 177 S N 2.692 118.406 115.700 0.023 0.000 2.614 177 S HA 0.669 5.139 4.470 -0.000 0.000 0.288 177 S C -1.141 173.602 174.600 0.238 0.000 1.137 177 S CA -0.408 57.870 58.200 0.130 0.000 0.992 177 S CB 1.422 64.761 63.200 0.232 0.000 1.026 177 S HN 0.723 nan 8.310 nan 0.000 0.486 178 T N 4.582 119.206 114.554 0.116 0.000 2.807 178 T HA 0.519 4.869 4.350 -0.000 0.000 0.279 178 T C -1.045 173.507 174.700 -0.246 0.000 0.993 178 T CA -0.392 61.697 62.100 -0.018 0.000 0.970 178 T CB 1.156 69.994 68.868 -0.050 0.000 0.950 178 T HN 0.529 nan 8.240 nan 0.000 0.441 179 L N 4.007 124.897 121.223 -0.554 0.000 2.294 179 L HA 0.544 4.884 4.340 -0.000 0.000 0.283 179 L C -0.233 176.367 176.870 -0.450 0.000 1.015 179 L CA 0.067 54.418 54.840 -0.816 0.000 0.831 179 L CB 0.939 42.013 42.059 -1.641 0.000 1.217 179 L HN 0.578 nan 8.230 nan 0.000 0.420 180 T N 6.211 120.588 114.554 -0.295 0.000 2.829 180 T HA 0.711 5.061 4.350 -0.000 0.000 0.282 180 T C -0.288 174.315 174.700 -0.163 0.000 0.990 180 T CA -0.313 61.672 62.100 -0.190 0.000 1.028 180 T CB 0.980 69.774 68.868 -0.124 0.000 0.951 180 T HN 0.462 nan 8.240 nan 0.000 0.460 181 L N 1.412 122.557 121.223 -0.130 0.000 2.409 181 L HA 0.510 4.850 4.340 -0.000 0.000 0.255 181 L C 0.525 177.365 176.870 -0.050 0.000 1.027 181 L CA -1.459 53.329 54.840 -0.085 0.000 0.834 181 L CB 1.968 43.977 42.059 -0.084 0.000 1.426 181 L HN 0.682 nan 8.230 nan 0.000 0.411 182 T N -0.784 113.757 114.554 -0.021 0.000 2.761 182 T HA 0.082 4.432 4.350 -0.000 0.000 0.262 182 T C 0.436 175.133 174.700 -0.005 0.000 0.968 182 T CA -0.315 61.780 62.100 -0.008 0.000 1.235 182 T CB -0.615 68.257 68.868 0.008 0.000 0.925 182 T HN 0.500 nan 8.240 nan 0.000 0.545 189 H N -1.097 118.003 119.070 0.050 0.000 2.984 189 H HA 0.160 4.716 4.556 -0.000 0.000 0.298 189 H C -0.729 174.553 175.328 -0.077 0.000 1.378 189 H CA -0.661 55.365 56.048 -0.037 0.000 1.241 189 H CB 1.546 31.276 29.762 -0.054 0.000 1.894 189 H HN 0.157 nan 8.280 nan 0.000 0.511 190 N N -0.350 118.316 118.700 -0.055 0.000 2.474 190 N HA 0.050 4.790 4.740 -0.000 0.000 0.224 190 N C -0.640 174.713 175.510 -0.262 0.000 1.092 190 N CA 0.120 53.118 53.050 -0.087 0.000 0.844 190 N CB 0.793 39.270 38.487 -0.017 0.000 1.381 190 N HN 0.193 nan 8.380 nan 0.000 0.458 191 S N 0.935 116.383 115.700 -0.420 0.000 2.461 191 S HA 0.354 4.824 4.470 -0.000 0.000 0.322 191 S C -1.489 172.702 174.600 -0.681 0.000 1.063 191 S CA -0.386 57.554 58.200 -0.434 0.000 1.120 191 S CB 0.327 63.386 63.200 -0.235 0.000 0.968 191 S HN 0.182 nan 8.310 nan 0.000 0.467 192 Y N 1.833 121.831 120.300 -0.503 0.000 2.353 192 Y HA 0.456 5.006 4.550 0.000 0.000 0.340 192 Y C 0.852 176.486 175.900 -0.444 0.000 0.972 192 Y CA -0.608 57.185 58.100 -0.512 0.000 1.157 192 Y CB 1.225 39.179 38.460 -0.842 0.000 1.157 192 Y HN 0.391 nan 8.280 nan 0.000 0.495 193 T N 2.517 117.037 114.554 -0.056 0.000 2.876 193 T HA 0.442 4.792 4.350 -0.000 0.000 0.289 193 T C -1.293 173.257 174.700 -0.249 0.000 1.014 193 T CA -0.672 61.347 62.100 -0.135 0.000 0.986 193 T CB 1.468 70.258 68.868 -0.129 0.000 1.021 193 T HN 0.715 nan 8.240 nan 0.000 0.458 194 c N 4.231 122.584 118.600 -0.412 0.000 2.396 194 c HA 0.804 5.374 4.570 -0.000 0.000 0.321 194 c C -0.710 173.134 174.090 -0.410 0.000 1.233 194 c CA -0.363 55.538 56.329 -0.713 0.000 1.440 194 c CB -0.431 41.543 42.510 -0.893 0.000 2.110 194 c HN 1.085 nan 8.230 nan 0.000 0.473 195 E N 4.973 124.953 120.200 -0.367 0.000 2.393 195 E HA 0.788 5.138 4.350 -0.000 0.000 0.273 195 E C -0.615 175.861 176.600 -0.207 0.000 0.918 195 E CA -0.703 55.561 56.400 -0.227 0.000 0.773 195 E CB 1.979 31.584 29.700 -0.159 0.000 1.275 195 E HN 0.779 nan 8.360 nan 0.000 0.451 196 A N 1.831 124.555 122.820 -0.159 0.000 3.179 196 A HA 0.633 4.953 4.320 -0.000 0.000 0.213 196 A C 0.198 177.708 177.584 -0.123 0.000 1.752 196 A CA -0.275 51.668 52.037 -0.157 0.000 0.857 196 A CB 0.507 19.409 19.000 -0.164 0.000 1.798 196 A HN 0.610 nan 8.150 nan 0.000 0.606 204 P HA 0.586 nan 4.420 nan 0.000 0.276 204 P C -1.242 176.035 177.300 -0.038 0.000 1.252 204 P CA -0.468 62.610 63.100 -0.037 0.000 0.802 204 P CB 0.177 31.850 31.700 -0.046 0.000 1.035 205 I N 0.660 121.201 120.570 -0.048 0.000 2.312 205 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 205 I C 0.106 176.182 176.117 -0.069 0.000 1.008 205 I CA -0.370 60.904 61.300 -0.045 0.000 1.226 205 I CB 1.235 39.214 38.000 -0.036 0.000 1.371 205 I HN 0.070 nan 8.210 nan 0.000 0.468 206 V N 5.816 125.691 119.914 -0.065 0.000 3.007 206 V HA 0.709 4.829 4.120 -0.000 0.000 0.311 206 V C -0.330 175.716 176.094 -0.080 0.000 1.120 206 V CA -0.947 61.300 62.300 -0.089 0.000 0.980 206 V CB 2.585 34.358 31.823 -0.082 0.000 1.033 206 V HN 0.475 nan 8.190 nan 0.000 0.429 207 K N 1.468 121.805 120.400 -0.106 0.000 2.525 207 K HA 0.817 5.137 4.320 -0.000 0.000 0.254 207 K C -1.256 175.289 176.600 -0.092 0.000 0.934 207 K CA -0.427 55.811 56.287 -0.081 0.000 0.802 207 K CB 2.381 34.835 32.500 -0.077 0.000 1.295 207 K HN 0.883 nan 8.250 nan 0.000 0.433 208 S N 1.055 116.726 115.700 -0.048 0.000 2.671 208 S HA 0.821 5.291 4.470 -0.000 0.000 0.277 208 S C -1.193 173.438 174.600 0.051 0.000 1.165 208 S CA -0.908 57.242 58.200 -0.082 0.000 0.822 208 S CB 1.345 64.478 63.200 -0.112 0.000 1.150 208 S HN 0.550 nan 8.310 nan 0.000 0.479 209 F N -1.066 118.914 119.950 0.050 0.000 2.779 209 F HA 0.774 5.301 4.527 0.000 0.000 0.316 209 F C -1.386 174.464 175.800 0.082 0.000 1.164 209 F CA -0.885 57.146 58.000 0.052 0.000 0.924 209 F CB 0.527 39.558 39.000 0.053 0.000 1.348 209 F HN 0.453 nan 8.300 nan 0.000 0.467 210 N N 0.000 119.001 118.700 0.501 0.000 1.763 210 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 210 N CA 0.000 53.244 53.050 0.323 0.000 0.885 210 N CB 0.000 38.570 38.487 0.139 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667