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 1kno_1_C DATA FIRST_RESID 1 DATA SEQUENCE QIQMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASSPYTFGG DATA SEQUENCE GTKLEILRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.977 176.000 -0.039 0.000 1.003 1 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 2 I N 2.519 123.063 120.570 -0.044 0.000 2.313 2 I HA 0.156 4.326 4.170 -0.000 0.000 0.286 2 I C 0.149 176.252 176.117 -0.023 0.000 1.091 2 I CA -0.775 60.504 61.300 -0.036 0.000 1.216 2 I CB 0.818 38.788 38.000 -0.050 0.000 1.434 2 I HN 0.228 nan 8.210 nan 0.000 0.487 3 Q N 6.039 125.835 119.800 -0.008 0.000 2.300 3 Q HA 0.198 4.538 4.340 -0.000 0.000 0.280 3 Q C -0.294 175.711 176.000 0.009 0.000 1.033 3 Q CA 0.437 56.244 55.803 0.007 0.000 0.903 3 Q CB 1.103 29.849 28.738 0.015 0.000 1.195 3 Q HN 0.465 nan 8.270 nan 0.000 0.386 4 M N 2.704 122.313 119.600 0.016 0.000 2.060 4 M HA 0.181 4.661 4.480 -0.000 0.000 0.342 4 M C -0.575 175.752 176.300 0.045 0.000 1.031 4 M CA -0.391 54.916 55.300 0.012 0.000 0.981 4 M CB 0.553 33.142 32.600 -0.019 0.000 1.376 4 M HN 0.247 nan 8.290 nan 0.000 0.397 5 T N 2.680 117.266 114.554 0.052 0.000 2.782 5 T HA 0.260 4.610 4.350 -0.000 0.000 0.298 5 T C 0.252 175.006 174.700 0.090 0.000 0.944 5 T CA -0.197 61.944 62.100 0.069 0.000 1.001 5 T CB 0.433 69.337 68.868 0.060 0.000 0.932 5 T HN 0.531 nan 8.240 nan 0.000 0.524 6 Q N 2.886 122.752 119.800 0.111 0.000 2.230 6 Q HA 0.562 4.902 4.340 -0.000 0.000 0.253 6 Q C -0.698 175.391 176.000 0.149 0.000 0.919 6 Q CA -0.555 55.340 55.803 0.153 0.000 0.908 6 Q CB 0.746 29.600 28.738 0.194 0.000 1.245 6 Q HN 0.772 nan 8.270 nan 0.000 0.437 7 S N 3.004 118.802 115.700 0.164 0.000 2.552 7 S HA 0.605 5.075 4.470 -0.000 0.000 0.272 7 S C -2.889 171.781 174.600 0.116 0.000 1.150 7 S CA -1.208 57.066 58.200 0.123 0.000 0.849 7 S CB 1.550 64.807 63.200 0.094 0.000 1.113 7 S HN 0.594 nan 8.310 nan 0.000 0.458 8 P HA 0.310 nan 4.420 nan 0.000 0.275 8 P C 0.188 177.534 177.300 0.077 0.000 1.270 8 P CA -0.473 62.668 63.100 0.068 0.000 0.791 8 P CB 0.432 32.161 31.700 0.049 0.000 1.089 9 S N -1.761 113.976 115.700 0.062 0.000 2.548 9 S HA 0.133 4.603 4.470 -0.000 0.000 0.215 9 S C 0.773 175.400 174.600 0.044 0.000 0.976 9 S CA 0.139 58.374 58.200 0.059 0.000 0.908 9 S CB -0.451 62.779 63.200 0.050 0.000 0.781 9 S HN 0.788 nan 8.310 nan 0.000 0.519 10 S N 0.548 116.274 115.700 0.043 0.000 2.622 10 S HA 0.623 5.093 4.470 -0.000 0.000 0.275 10 S C -1.866 172.763 174.600 0.047 0.000 1.112 10 S CA -1.215 57.011 58.200 0.043 0.000 0.837 10 S CB 1.010 64.229 63.200 0.031 0.000 1.082 10 S HN 0.740 nan 8.310 nan 0.000 0.456 11 L N -1.600 119.659 121.223 0.060 0.000 2.731 11 L HA 0.897 5.237 4.340 -0.000 0.000 0.256 11 L C -1.381 175.540 176.870 0.085 0.000 0.947 11 L CA -0.389 54.486 54.840 0.059 0.000 0.914 11 L CB 1.350 43.434 42.059 0.042 0.000 1.470 11 L HN 0.794 nan 8.230 nan 0.000 0.421 12 S N 1.122 116.875 115.700 0.089 0.000 2.532 12 S HA 1.051 5.521 4.470 -0.000 0.000 0.301 12 S C -0.414 174.236 174.600 0.084 0.000 1.083 12 S CA -0.129 58.142 58.200 0.118 0.000 1.025 12 S CB 1.687 64.982 63.200 0.159 0.000 1.056 12 S HN 1.347 nan 8.310 nan 0.000 0.494 13 A N 1.373 124.238 122.820 0.075 0.000 2.604 13 A HA 0.767 5.087 4.320 -0.000 0.000 0.295 13 A C -0.506 177.093 177.584 0.025 0.000 1.067 13 A CA -0.827 51.233 52.037 0.039 0.000 0.683 13 A CB 1.010 20.019 19.000 0.014 0.000 1.281 13 A HN 0.645 nan 8.150 nan 0.000 0.407 14 S N 0.429 116.132 115.700 0.006 0.000 2.617 14 S HA 0.529 4.999 4.470 -0.000 0.000 0.269 14 S C 0.230 174.819 174.600 -0.019 0.000 1.292 14 S CA -0.516 57.676 58.200 -0.013 0.000 1.010 14 S CB 0.353 63.543 63.200 -0.017 0.000 0.944 14 S HN 0.541 nan 8.310 nan 0.000 0.536 15 L N 1.750 122.957 121.223 -0.027 0.000 2.499 15 L HA 0.329 4.669 4.340 -0.000 0.000 0.281 15 L C 1.719 178.571 176.870 -0.030 0.000 1.234 15 L CA 1.382 56.206 54.840 -0.026 0.000 0.839 15 L CB -0.547 41.494 42.059 -0.030 0.000 1.104 15 L HN 1.013 nan 8.230 nan 0.000 0.500 16 G N 0.257 109.036 108.800 -0.034 0.000 2.284 16 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.261 16 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.261 16 G C 0.405 175.277 174.900 -0.046 0.000 0.997 16 G CA 0.399 45.476 45.100 -0.039 0.000 0.621 16 G HN 0.649 nan 8.290 nan 0.000 0.534 17 E N 0.426 120.600 120.200 -0.044 0.000 2.373 17 E HA 0.515 4.865 4.350 -0.000 0.000 0.263 17 E C 0.750 177.309 176.600 -0.068 0.000 1.073 17 E CA -0.762 55.611 56.400 -0.045 0.000 0.894 17 E CB 0.467 30.148 29.700 -0.031 0.000 1.008 17 E HN 0.427 nan 8.360 nan 0.000 0.420 18 R N 1.706 122.163 120.500 -0.072 0.000 2.549 18 R HA 0.520 4.860 4.340 -0.000 0.000 0.267 18 R C -1.254 174.985 176.300 -0.102 0.000 1.045 18 R CA -0.574 55.465 56.100 -0.102 0.000 1.115 18 R CB 1.052 31.298 30.300 -0.091 0.000 1.121 18 R HN 0.335 nan 8.270 nan 0.000 0.543 19 V N 0.550 120.379 119.914 -0.142 0.000 3.120 19 V HA 0.354 4.474 4.120 -0.000 0.000 0.303 19 V C -1.206 174.789 176.094 -0.166 0.000 1.238 19 V CA -0.844 61.374 62.300 -0.136 0.000 1.008 19 V CB 2.587 34.317 31.823 -0.154 0.000 1.064 19 V HN 0.811 nan 8.190 nan 0.000 0.434 20 S N 3.581 119.205 115.700 -0.126 0.000 2.524 20 S HA 0.568 5.038 4.470 -0.000 0.000 0.227 20 S C -0.567 173.983 174.600 -0.083 0.000 1.304 20 S CA -0.497 57.633 58.200 -0.117 0.000 1.185 20 S CB 0.471 63.637 63.200 -0.057 0.000 1.104 20 S HN 0.524 nan 8.310 nan 0.000 0.475 21 L N 2.387 123.517 121.223 -0.156 0.000 2.417 21 L HA 0.546 4.886 4.340 -0.000 0.000 0.268 21 L C 0.379 177.335 176.870 0.143 0.000 1.158 21 L CA -0.236 54.580 54.840 -0.040 0.000 0.819 21 L CB 0.488 42.457 42.059 -0.150 0.000 1.112 21 L HN 0.383 nan 8.230 nan 0.000 0.458 22 T N 0.092 114.809 114.554 0.272 0.000 2.893 22 T HA 0.475 4.825 4.350 -0.000 0.000 0.291 22 T C -0.891 174.022 174.700 0.354 0.000 1.028 22 T CA -0.409 61.896 62.100 0.341 0.000 0.995 22 T CB 1.828 70.813 68.868 0.196 0.000 1.051 22 T HN 0.562 nan 8.240 nan 0.000 0.470 23 c N 2.292 121.078 118.600 0.310 0.000 2.432 23 c HA 0.541 5.111 4.570 -0.000 0.000 0.334 23 c C 0.086 174.280 174.090 0.174 0.000 1.155 23 c CA -0.825 55.595 56.329 0.152 0.000 1.335 23 c CB 0.673 43.130 42.510 -0.089 0.000 1.964 23 c HN 0.792 nan 8.230 nan 0.000 0.444 24 R N 2.308 122.886 120.500 0.131 0.000 2.229 24 R HA 0.640 4.980 4.340 -0.000 0.000 0.332 24 R C 0.012 176.373 176.300 0.102 0.000 0.989 24 R CA -0.025 56.153 56.100 0.130 0.000 0.842 24 R CB 1.446 31.799 30.300 0.088 0.000 1.119 24 R HN 0.873 nan 8.270 nan 0.000 0.456 25 A N 1.611 124.514 122.820 0.137 0.000 2.302 25 A HA 0.175 4.494 4.320 -0.000 0.000 0.285 25 A C 0.825 178.443 177.584 0.056 0.000 1.105 25 A CA -0.402 51.680 52.037 0.075 0.000 0.816 25 A CB 0.779 19.831 19.000 0.087 0.000 1.067 25 A HN 0.801 nan 8.150 nan 0.000 0.489 26 S N 0.424 116.140 115.700 0.026 0.000 2.614 26 S HA 0.356 4.825 4.470 -0.000 0.000 0.230 26 S C 0.279 174.883 174.600 0.007 0.000 0.952 26 S CA -0.086 58.123 58.200 0.017 0.000 0.949 26 S CB -0.332 62.874 63.200 0.009 0.000 0.786 26 S HN 0.726 nan 8.310 nan 0.000 0.478 27 Q N -0.184 119.621 119.800 0.009 0.000 2.756 27 Q HA 0.288 4.628 4.340 -0.000 0.000 0.295 27 Q C -1.607 174.396 176.000 0.005 0.000 0.903 27 Q CA -0.884 54.916 55.803 -0.004 0.000 0.768 27 Q CB 0.906 29.629 28.738 -0.025 0.000 1.472 27 Q HN 0.128 nan 8.270 nan 0.000 0.416 28 E N 1.962 122.157 120.200 -0.009 0.000 2.344 28 E HA 0.099 4.449 4.350 -0.000 0.000 0.270 28 E C 0.282 176.862 176.600 -0.034 0.000 1.021 28 E CA 0.393 56.791 56.400 -0.003 0.000 0.887 28 E CB 0.596 30.285 29.700 -0.018 0.000 0.997 28 E HN 0.577 nan 8.360 nan 0.000 0.429 29 I N -1.226 119.345 120.570 0.002 0.000 4.327 29 I HA 0.109 4.279 4.170 -0.000 0.000 0.331 29 I C -0.011 176.090 176.117 -0.028 0.000 1.348 29 I CA -0.472 60.783 61.300 -0.075 0.000 1.152 29 I CB 0.309 38.252 38.000 -0.096 0.000 1.151 29 I HN 0.161 nan 8.210 nan 0.000 0.410 30 S N 2.074 117.821 115.700 0.077 0.000 3.628 30 S HA -0.168 4.302 4.470 -0.000 0.000 0.373 30 S C 1.295 176.072 174.600 0.296 0.000 0.968 30 S CA 0.717 59.002 58.200 0.142 0.000 1.215 30 S CB -2.354 60.883 63.200 0.062 0.000 0.912 30 S HN 1.524 nan 8.310 nan 0.000 0.495 31 G N -0.467 108.531 108.800 0.331 0.000 2.203 31 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.263 31 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.263 31 G C -0.033 174.879 174.900 0.019 0.000 1.012 31 G CA 0.580 45.855 45.100 0.292 0.000 0.749 31 G HN 0.771 nan 8.290 nan 0.000 0.512 32 Y N -0.288 119.809 120.300 -0.338 0.000 2.871 32 Y HA 0.399 4.949 4.550 -0.000 0.000 0.378 32 Y C 1.451 176.938 175.900 -0.688 0.000 1.069 32 Y CA -0.674 56.997 58.100 -0.716 0.000 1.662 32 Y CB -0.035 37.867 38.460 -0.931 0.000 1.561 32 Y HN 0.277 nan 8.280 nan 0.000 0.483 33 L N 0.229 121.238 121.223 -0.357 0.000 2.399 33 L HA 0.462 4.802 4.340 -0.000 0.000 0.266 33 L C 0.139 176.982 176.870 -0.044 0.000 1.114 33 L CA 0.179 54.785 54.840 -0.391 0.000 0.804 33 L CB 1.612 43.197 42.059 -0.789 0.000 1.146 33 L HN 0.149 nan 8.230 nan 0.000 0.451 34 S N 2.757 118.419 115.700 -0.063 0.000 2.564 34 S HA 0.596 5.066 4.470 -0.000 0.000 0.274 34 S C -1.917 172.693 174.600 0.017 0.000 1.124 34 S CA -0.548 57.722 58.200 0.117 0.000 0.869 34 S CB 1.110 64.413 63.200 0.172 0.000 1.105 34 S HN 0.526 nan 8.310 nan 0.000 0.472 35 W N 3.938 125.337 121.300 0.165 0.000 2.475 35 W HA 0.575 5.235 4.660 -0.000 0.000 0.320 35 W C -0.587 176.046 176.519 0.191 0.000 1.022 35 W CA -0.626 56.833 57.345 0.191 0.000 1.240 35 W CB 1.213 30.783 29.460 0.184 0.000 1.328 35 W HN 0.400 nan 8.180 nan 0.000 0.439 36 L N 2.594 124.124 121.223 0.511 0.000 2.358 36 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 36 L C -0.040 177.033 176.870 0.339 0.000 1.032 36 L CA -1.091 53.961 54.840 0.353 0.000 0.805 36 L CB 1.806 44.066 42.059 0.334 0.000 1.253 36 L HN 0.342 nan 8.230 nan 0.000 0.452 37 Q N 2.294 122.177 119.800 0.138 0.000 2.294 37 Q HA 0.228 4.568 4.340 -0.000 0.000 0.264 37 Q C -1.380 174.529 176.000 -0.150 0.000 0.992 37 Q CA -0.512 55.220 55.803 -0.119 0.000 0.747 37 Q CB 1.944 30.621 28.738 -0.102 0.000 1.262 37 Q HN 0.577 nan 8.270 nan 0.000 0.452 38 Q N 3.603 123.287 119.800 -0.194 0.000 2.331 38 Q HA 0.273 4.613 4.340 -0.000 0.000 0.257 38 Q C -1.031 174.835 176.000 -0.224 0.000 0.957 38 Q CA -0.432 55.301 55.803 -0.117 0.000 0.923 38 Q CB 1.030 29.789 28.738 0.035 0.000 1.212 38 Q HN 0.361 nan 8.270 nan 0.000 0.443 39 K N 4.004 124.302 120.400 -0.171 0.000 2.138 39 K HA 0.178 4.498 4.320 -0.000 0.000 0.251 39 K C -1.865 174.646 176.600 -0.149 0.000 1.015 39 K CA -1.599 54.582 56.287 -0.177 0.000 0.917 39 K CB 0.645 33.087 32.500 -0.096 0.000 1.021 39 K HN 0.350 nan 8.250 nan 0.000 0.485 40 P HA -0.141 nan 4.420 nan 0.000 0.218 40 P C -0.105 177.179 177.300 -0.027 0.000 1.148 40 P CA 1.140 64.190 63.100 -0.083 0.000 0.822 40 P CB 0.085 31.779 31.700 -0.009 0.000 0.784 41 D N -1.621 118.769 120.400 -0.017 0.000 2.371 41 D HA 0.006 4.646 4.640 -0.000 0.000 0.234 41 D C 1.487 177.777 176.300 -0.017 0.000 1.049 41 D CA 0.945 54.940 54.000 -0.007 0.000 0.907 41 D CB -0.850 39.949 40.800 -0.002 0.000 0.891 41 D HN 0.273 nan 8.370 nan 0.000 0.531 42 G N -0.472 108.310 108.800 -0.029 0.000 2.399 42 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 42 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 42 G C 0.588 175.467 174.900 -0.035 0.000 1.096 42 G CA 0.050 45.133 45.100 -0.029 0.000 0.650 42 G HN 0.474 nan 8.290 nan 0.000 0.512 43 T N 2.294 116.827 114.554 -0.034 0.000 2.777 43 T HA 0.281 4.631 4.350 -0.000 0.000 0.273 43 T C 0.535 175.211 174.700 -0.040 0.000 1.016 43 T CA 1.054 63.133 62.100 -0.035 0.000 1.156 43 T CB 0.158 69.006 68.868 -0.034 0.000 1.019 43 T HN 0.458 nan 8.240 nan 0.000 0.503 44 I N 3.778 124.329 120.570 -0.032 0.000 2.406 44 I HA 0.482 4.652 4.170 -0.000 0.000 0.290 44 I C 0.162 176.267 176.117 -0.020 0.000 0.999 44 I CA -0.716 60.572 61.300 -0.020 0.000 1.124 44 I CB 1.751 39.743 38.000 -0.012 0.000 1.289 44 I HN 0.429 nan 8.210 nan 0.000 0.441 45 K N 6.479 126.869 120.400 -0.017 0.000 2.427 45 K HA 0.465 4.785 4.320 -0.000 0.000 0.252 45 K C -0.925 175.673 176.600 -0.005 0.000 0.931 45 K CA -0.822 55.449 56.287 -0.028 0.000 0.793 45 K CB 2.498 34.969 32.500 -0.048 0.000 1.211 45 K HN 0.579 nan 8.250 nan 0.000 0.426 46 R N 3.795 124.285 120.500 -0.017 0.000 2.441 46 R HA 0.170 4.510 4.340 -0.000 0.000 0.284 46 R C 0.088 176.381 176.300 -0.012 0.000 1.070 46 R CA -0.244 55.865 56.100 0.014 0.000 1.047 46 R CB 0.663 30.944 30.300 -0.032 0.000 1.016 46 R HN 0.585 nan 8.270 nan 0.000 0.477 47 L N 4.217 125.469 121.223 0.047 0.000 2.435 47 L HA 0.366 4.706 4.340 -0.000 0.000 0.195 47 L C 0.412 177.330 176.870 0.080 0.000 1.072 47 L CA 0.898 55.721 54.840 -0.029 0.000 0.833 47 L CB 0.173 42.164 42.059 -0.113 0.000 1.081 47 L HN 0.573 nan 8.230 nan 0.000 0.485 48 I N -1.363 119.348 120.570 0.234 0.000 2.846 48 I HA 0.372 4.542 4.170 -0.000 0.000 0.307 48 I C -1.134 175.256 176.117 0.456 0.000 1.053 48 I CA -1.010 60.501 61.300 0.351 0.000 1.050 48 I CB 2.241 40.468 38.000 0.379 0.000 1.239 48 I HN 0.047 nan 8.210 nan 0.000 0.439 49 Y N 1.972 122.354 120.300 0.137 0.000 2.713 49 Y HA 0.651 5.201 4.550 -0.000 0.000 0.335 49 Y C -0.082 175.878 175.900 0.101 0.000 1.222 49 Y CA -1.641 56.527 58.100 0.113 0.000 1.061 49 Y CB 0.680 39.153 38.460 0.022 0.000 1.314 49 Y HN 0.799 nan 8.280 nan 0.000 0.453 50 A N 0.764 123.464 122.820 -0.200 0.000 2.832 50 A HA 0.170 4.489 4.320 -0.000 0.000 0.280 50 A C 1.701 179.176 177.584 -0.181 0.000 1.464 50 A CA 2.548 54.356 52.037 -0.381 0.000 0.804 50 A CB -2.334 16.208 19.000 -0.764 0.000 1.020 50 A HN 2.811 nan 8.150 nan 0.000 0.563 51 A N -2.833 119.967 122.820 -0.034 0.000 3.790 51 A HA -0.101 4.219 4.320 -0.000 0.000 0.269 51 A C 1.894 179.586 177.584 0.180 0.000 1.009 51 A CA 2.890 54.992 52.037 0.108 0.000 1.029 51 A CB -2.150 16.983 19.000 0.222 0.000 1.060 51 A HN 2.691 nan 8.150 nan 0.000 0.818 52 S N -4.439 111.310 115.700 0.082 0.000 2.551 52 S HA 0.251 4.721 4.470 -0.000 0.000 0.236 52 S C 0.035 174.673 174.600 0.063 0.000 0.915 52 S CA 0.821 59.086 58.200 0.107 0.000 1.525 52 S CB -0.566 62.688 63.200 0.090 0.000 1.256 52 S HN 0.940 nan 8.310 nan 0.000 0.641 53 T N 4.079 118.617 114.554 -0.026 0.000 2.729 53 T HA 0.544 4.894 4.350 -0.000 0.000 0.296 53 T C -0.118 174.729 174.700 0.245 0.000 0.928 53 T CA -0.191 61.921 62.100 0.020 0.000 1.045 53 T CB 0.523 69.251 68.868 -0.234 0.000 0.902 53 T HN 0.187 nan 8.240 nan 0.000 0.500 54 L N 3.714 125.050 121.223 0.187 0.000 2.461 54 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 54 L C 0.776 177.753 176.870 0.179 0.000 1.197 54 L CA 0.347 55.287 54.840 0.167 0.000 0.836 54 L CB 0.268 42.391 42.059 0.106 0.000 1.105 54 L HN 0.578 nan 8.230 nan 0.000 0.477 55 D N -0.283 120.169 120.400 0.087 0.000 2.387 55 D HA 0.165 4.805 4.640 -0.000 0.000 0.251 55 D C -0.277 176.014 176.300 -0.014 0.000 1.141 55 D CA -0.156 53.838 54.000 -0.010 0.000 0.987 55 D CB 0.914 41.654 40.800 -0.100 0.000 1.116 55 D HN 0.442 nan 8.370 nan 0.000 0.491 56 S N -0.122 115.556 115.700 -0.037 0.000 2.509 56 S HA 0.385 4.855 4.470 -0.000 0.000 0.287 56 S C 1.048 175.627 174.600 -0.035 0.000 1.248 56 S CA 0.793 58.978 58.200 -0.025 0.000 1.089 56 S CB -0.677 62.503 63.200 -0.034 0.000 0.900 56 S HN 0.655 nan 8.310 nan 0.000 0.496 57 G N 3.656 112.442 108.800 -0.022 0.000 2.491 57 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.203 57 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.203 57 G C 0.049 174.927 174.900 -0.036 0.000 1.052 57 G CA -0.213 44.870 45.100 -0.028 0.000 0.675 57 G HN 0.971 nan 8.290 nan 0.000 0.504 58 V N 4.249 124.125 119.914 -0.062 0.000 2.493 58 V HA 0.306 4.426 4.120 -0.000 0.000 0.292 58 V C -1.348 174.739 176.094 -0.012 0.000 1.016 58 V CA -0.342 61.891 62.300 -0.111 0.000 1.097 58 V CB 0.728 32.451 31.823 -0.166 0.000 0.947 58 V HN 0.275 nan 8.190 nan 0.000 0.479 59 P HA 0.031 nan 4.420 nan 0.000 0.264 59 P C 0.205 177.619 177.300 0.190 0.000 1.183 59 P CA -0.090 63.096 63.100 0.145 0.000 0.763 59 P CB 0.389 32.237 31.700 0.246 0.000 0.807 60 K N 2.097 122.569 120.400 0.120 0.000 2.665 60 K HA -0.104 4.216 4.320 -0.000 0.000 0.196 60 K C 1.295 177.952 176.600 0.095 0.000 1.021 60 K CA 0.592 56.940 56.287 0.102 0.000 1.066 60 K CB -0.473 32.064 32.500 0.061 0.000 0.849 60 K HN 0.436 nan 8.250 nan 0.000 0.500 61 R N -1.290 119.285 120.500 0.126 0.000 2.393 61 R HA 0.210 4.550 4.340 -0.000 0.000 0.244 61 R C -0.429 175.809 176.300 -0.104 0.000 0.920 61 R CA -0.203 55.899 56.100 0.003 0.000 1.076 61 R CB 0.126 30.398 30.300 -0.047 0.000 1.119 61 R HN -0.108 nan 8.270 nan 0.000 0.524 62 F N 1.774 121.699 119.950 -0.042 0.000 2.422 62 F HA 0.436 4.963 4.527 0.000 0.000 0.333 62 F C 0.133 175.902 175.800 -0.052 0.000 1.095 62 F CA -0.466 57.489 58.000 -0.074 0.000 1.038 62 F CB 2.103 41.068 39.000 -0.059 0.000 1.156 62 F HN 0.063 nan 8.300 nan 0.000 0.483 63 S N 1.120 116.864 115.700 0.073 0.000 2.653 63 S HA 0.618 5.088 4.470 -0.000 0.000 0.268 63 S C -0.611 174.023 174.600 0.056 0.000 1.153 63 S CA -0.975 57.263 58.200 0.063 0.000 1.036 63 S CB 0.739 63.955 63.200 0.027 0.000 1.103 63 S HN 0.946 nan 8.310 nan 0.000 0.466 64 G N 1.650 110.524 108.800 0.124 0.000 2.476 64 G HA2 0.641 4.601 3.960 -0.000 0.000 0.269 64 G HA3 0.641 4.601 3.960 -0.000 0.000 0.269 64 G C -0.218 174.789 174.900 0.178 0.000 1.195 64 G CA -0.226 44.999 45.100 0.209 0.000 0.843 64 G HN 1.717 nan 8.290 nan 0.000 0.545 65 S N -0.040 115.791 115.700 0.218 0.000 2.552 65 S HA 0.741 5.211 4.470 -0.000 0.000 0.272 65 S C -0.773 173.911 174.600 0.140 0.000 1.150 65 S CA -1.125 57.159 58.200 0.140 0.000 0.849 65 S CB 2.092 65.338 63.200 0.077 0.000 1.113 65 S HN 1.218 nan 8.310 nan 0.000 0.458 66 R N -0.365 120.147 120.500 0.021 0.000 2.744 66 R HA 0.843 5.182 4.340 -0.000 0.000 0.279 66 R C -1.534 174.656 176.300 -0.182 0.000 0.977 66 R CA -0.655 55.330 56.100 -0.192 0.000 0.906 66 R CB 1.956 31.979 30.300 -0.460 0.000 1.197 66 R HN 1.057 nan 8.270 nan 0.000 0.463 67 S N 1.007 116.571 115.700 -0.228 0.000 2.737 67 S HA 0.598 5.068 4.470 -0.000 0.000 0.269 67 S C 0.416 174.916 174.600 -0.167 0.000 1.150 67 S CA -0.049 58.063 58.200 -0.145 0.000 1.077 67 S CB 1.177 64.333 63.200 -0.075 0.000 1.075 67 S HN 1.487 nan 8.310 nan 0.000 0.476 68 G N 3.063 111.766 108.800 -0.162 0.000 2.514 68 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.265 68 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.265 68 G C 0.401 175.181 174.900 -0.200 0.000 1.150 68 G CA -0.029 44.993 45.100 -0.130 0.000 0.959 68 G HN 1.540 nan 8.290 nan 0.000 0.556 69 S N 1.516 117.143 115.700 -0.121 0.000 2.537 69 S HA 0.452 4.922 4.470 -0.000 0.000 0.246 69 S C -0.451 174.135 174.600 -0.022 0.000 1.036 69 S CA 0.294 58.454 58.200 -0.066 0.000 1.041 69 S CB 0.215 63.432 63.200 0.027 0.000 0.799 69 S HN 0.485 nan 8.310 nan 0.000 0.456 70 D N 0.958 121.273 120.400 -0.141 0.000 2.440 70 D HA 0.407 5.047 4.640 -0.000 0.000 0.239 70 D C -1.065 175.186 176.300 -0.081 0.000 1.084 70 D CA -0.248 53.742 54.000 -0.016 0.000 0.843 70 D CB 0.844 41.642 40.800 -0.003 0.000 1.097 70 D HN 0.163 nan 8.370 nan 0.000 0.531 71 Y N 0.786 121.140 120.300 0.090 0.000 2.387 71 Y HA 0.615 5.165 4.550 0.000 0.000 0.336 71 Y C 0.254 176.325 175.900 0.285 0.000 1.067 71 Y CA -0.693 57.497 58.100 0.149 0.000 1.114 71 Y CB 1.907 40.421 38.460 0.090 0.000 1.208 71 Y HN 0.176 nan 8.280 nan 0.000 0.458 72 S N 3.062 119.036 115.700 0.457 0.000 2.536 72 S HA 0.541 5.011 4.470 -0.000 0.000 0.287 72 S C -1.858 172.896 174.600 0.256 0.000 1.101 72 S CA -0.646 57.777 58.200 0.373 0.000 0.950 72 S CB 1.779 65.079 63.200 0.168 0.000 1.056 72 S HN 0.470 nan 8.310 nan 0.000 0.481 73 L N 3.008 124.190 121.223 -0.069 0.000 2.305 73 L HA 0.670 5.010 4.340 -0.000 0.000 0.284 73 L C -0.693 175.964 176.870 -0.355 0.000 1.013 73 L CA 0.192 54.751 54.840 -0.468 0.000 0.819 73 L CB 0.901 42.074 42.059 -1.477 0.000 1.227 73 L HN 0.641 nan 8.230 nan 0.000 0.417 74 T N 6.868 121.275 114.554 -0.246 0.000 2.770 74 T HA 0.573 4.923 4.350 -0.000 0.000 0.283 74 T C 0.033 174.533 174.700 -0.333 0.000 0.988 74 T CA -0.088 61.871 62.100 -0.235 0.000 0.957 74 T CB 0.685 69.471 68.868 -0.135 0.000 0.930 74 T HN 0.447 nan 8.240 nan 0.000 0.443 75 I N 3.823 124.139 120.570 -0.422 0.000 2.330 75 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 75 I C 0.615 176.515 176.117 -0.361 0.000 1.025 75 I CA -0.654 60.290 61.300 -0.592 0.000 1.197 75 I CB 0.985 38.532 38.000 -0.756 0.000 1.358 75 I HN 0.607 nan 8.210 nan 0.000 0.467 76 S N 3.789 119.319 115.700 -0.284 0.000 2.537 76 S HA 0.365 4.835 4.470 -0.000 0.000 0.275 76 S C 0.295 174.797 174.600 -0.164 0.000 1.272 76 S CA -0.640 57.454 58.200 -0.176 0.000 1.050 76 S CB 1.565 64.693 63.200 -0.120 0.000 0.961 76 S HN 0.749 nan 8.310 nan 0.000 0.496 77 S N 1.922 117.550 115.700 -0.119 0.000 3.454 77 S HA -0.148 4.322 4.470 -0.000 0.000 0.508 77 S C -0.061 174.476 174.600 -0.106 0.000 0.738 77 S CA -0.256 57.890 58.200 -0.091 0.000 1.383 77 S CB -1.545 61.615 63.200 -0.066 0.000 0.945 77 S HN 0.719 nan 8.310 nan 0.000 0.768 78 L N 3.338 124.505 121.223 -0.094 0.000 2.464 78 L HA 0.535 4.875 4.340 -0.000 0.000 0.264 78 L C 0.584 177.436 176.870 -0.030 0.000 1.199 78 L CA 0.388 55.183 54.840 -0.076 0.000 0.818 78 L CB 0.818 42.844 42.059 -0.055 0.000 1.102 78 L HN 0.820 nan 8.230 nan 0.000 0.473 79 E N -0.041 120.163 120.200 0.005 0.000 2.390 79 E HA 0.237 4.587 4.350 -0.000 0.000 0.277 79 E C 0.152 176.790 176.600 0.064 0.000 0.939 79 E CA -0.472 55.945 56.400 0.028 0.000 0.769 79 E CB 1.728 31.450 29.700 0.037 0.000 1.251 79 E HN 0.530 nan 8.360 nan 0.000 0.450 80 S N 2.122 117.850 115.700 0.046 0.000 2.406 80 S HA -0.393 4.077 4.470 -0.000 0.000 0.242 80 S C 1.546 176.229 174.600 0.139 0.000 1.079 80 S CA 2.342 60.576 58.200 0.057 0.000 1.133 80 S CB -0.759 62.449 63.200 0.014 0.000 1.005 80 S HN 0.763 nan 8.310 nan 0.000 0.443 81 E N 2.460 122.742 120.200 0.137 0.000 2.049 81 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 81 E C 1.236 177.969 176.600 0.222 0.000 1.007 81 E CA 1.804 58.304 56.400 0.168 0.000 0.809 81 E CB -0.830 28.948 29.700 0.130 0.000 0.749 81 E HN 0.382 nan 8.360 nan 0.000 0.450 82 D N 0.721 121.269 120.400 0.246 0.000 2.244 82 D HA -0.261 4.379 4.640 -0.000 0.000 0.197 82 D C 0.527 177.011 176.300 0.308 0.000 1.006 82 D CA 1.160 55.354 54.000 0.324 0.000 0.888 82 D CB -0.889 40.053 40.800 0.237 0.000 0.912 82 D HN 0.397 nan 8.370 nan 0.000 0.452 83 F N 1.053 121.068 119.950 0.109 0.000 2.506 83 F HA 0.254 4.781 4.527 -0.000 0.000 0.387 83 F C 0.348 176.165 175.800 0.028 0.000 1.053 83 F CA -0.028 58.016 58.000 0.072 0.000 1.083 83 F CB -0.037 38.982 39.000 0.033 0.000 1.010 83 F HN 0.031 nan 8.300 nan 0.000 0.551 84 A N 4.122 126.667 122.820 -0.459 0.000 4.989 84 A HA 0.540 4.860 4.320 -0.000 0.000 0.238 84 A C -1.720 175.546 177.584 -0.531 0.000 0.962 84 A CA -0.700 50.940 52.037 -0.662 0.000 0.608 84 A CB 0.368 19.036 19.000 -0.554 0.000 1.893 84 A HN 0.475 nan 8.150 nan 0.000 0.923 85 D N -0.826 119.189 120.400 -0.642 0.000 2.780 85 D HA 0.682 5.322 4.640 -0.000 0.000 0.242 85 D C -1.878 173.944 176.300 -0.797 0.000 1.135 85 D CA 0.309 53.984 54.000 -0.542 0.000 0.859 85 D CB 1.339 41.879 40.800 -0.433 0.000 1.530 85 D HN 0.332 nan 8.370 nan 0.000 0.493 86 Y N 0.936 121.031 120.300 -0.342 0.000 2.468 86 Y HA 0.572 5.122 4.550 -0.000 0.000 0.342 86 Y C -0.605 175.146 175.900 -0.249 0.000 1.021 86 Y CA -0.734 57.265 58.100 -0.168 0.000 1.079 86 Y CB 1.473 39.929 38.460 -0.008 0.000 1.226 86 Y HN 0.246 nan 8.280 nan 0.000 0.460 87 Y N 0.638 121.232 120.300 0.490 0.000 2.492 87 Y HA 0.527 5.077 4.550 -0.000 0.000 0.346 87 Y C -0.288 175.849 175.900 0.396 0.000 0.997 87 Y CA -1.699 56.640 58.100 0.398 0.000 1.025 87 Y CB 1.491 40.103 38.460 0.255 0.000 1.263 87 Y HN 0.769 nan 8.280 nan 0.000 0.454 88 c N 2.480 121.204 118.600 0.207 0.000 2.366 88 c HA 0.897 5.467 4.570 -0.000 0.000 0.345 88 c C -0.734 173.289 174.090 -0.111 0.000 1.209 88 c CA -0.898 55.183 56.329 -0.413 0.000 2.050 88 c CB 0.550 42.405 42.510 -1.092 0.000 2.359 88 c HN 0.770 nan 8.230 nan 0.000 0.527 89 L N 3.095 124.198 121.223 -0.201 0.000 2.386 89 L HA 0.679 5.019 4.340 -0.000 0.000 0.271 89 L C -0.672 176.079 176.870 -0.198 0.000 0.993 89 L CA -0.292 54.409 54.840 -0.231 0.000 0.819 89 L CB 2.010 43.952 42.059 -0.195 0.000 1.294 89 L HN 0.987 nan 8.230 nan 0.000 0.414 90 Q N 3.437 123.118 119.800 -0.198 0.000 2.333 90 Q HA 0.463 4.803 4.340 -0.000 0.000 0.268 90 Q C -1.299 174.699 176.000 -0.003 0.000 1.007 90 Q CA -0.250 55.461 55.803 -0.153 0.000 0.810 90 Q CB 1.188 29.815 28.738 -0.184 0.000 1.264 90 Q HN 0.612 nan 8.270 nan 0.000 0.452 91 Y N 0.789 121.071 120.300 -0.031 0.000 2.720 91 Y HA 0.761 5.311 4.550 -0.000 0.000 0.268 91 Y C 0.893 176.885 175.900 0.153 0.000 1.142 91 Y CA -0.492 57.613 58.100 0.009 0.000 1.193 91 Y CB -0.216 38.137 38.460 -0.179 0.000 1.176 91 Y HN 0.643 nan 8.280 nan 0.000 0.542 92 A N 0.351 123.093 122.820 -0.130 0.000 1.855 92 A HA 0.091 4.411 4.320 -0.000 0.000 0.213 92 A C 1.146 178.657 177.584 -0.121 0.000 1.195 92 A CA 1.163 53.006 52.037 -0.324 0.000 0.610 92 A CB -0.572 18.183 19.000 -0.408 0.000 0.837 92 A HN 0.351 nan 8.150 nan 0.000 0.444 93 S N -1.659 114.013 115.700 -0.046 0.000 2.473 93 S HA 0.469 4.939 4.470 -0.000 0.000 0.307 93 S C 0.925 175.400 174.600 -0.208 0.000 1.094 93 S CA 0.291 58.441 58.200 -0.082 0.000 1.070 93 S CB 1.299 64.432 63.200 -0.112 0.000 1.019 93 S HN 0.614 nan 8.310 nan 0.000 0.480 94 S N 4.462 119.982 115.700 -0.301 0.000 2.331 94 S HA -0.158 4.312 4.470 -0.000 0.000 0.358 94 S C -1.706 172.345 174.600 -0.914 0.000 1.150 94 S CA 2.063 59.908 58.200 -0.591 0.000 1.766 94 S CB -1.394 61.628 63.200 -0.296 0.000 1.490 94 S HN 0.800 nan 8.310 nan 0.000 0.490 95 P HA 0.117 nan 4.420 nan 0.000 0.267 95 P C -1.150 175.941 177.300 -0.348 0.000 1.328 95 P CA 0.052 62.935 63.100 -0.362 0.000 0.990 95 P CB -0.694 30.895 31.700 -0.185 0.000 1.168 96 Y N 2.016 122.280 120.300 -0.059 0.000 2.605 96 Y HA 0.127 4.677 4.550 -0.000 0.000 0.336 96 Y C 1.656 177.456 175.900 -0.166 0.000 1.111 96 Y CA 0.131 58.155 58.100 -0.127 0.000 1.422 96 Y CB -0.371 38.000 38.460 -0.147 0.000 1.193 96 Y HN 0.285 nan 8.280 nan 0.000 0.526 97 T N 1.077 115.594 114.554 -0.062 0.000 2.859 97 T HA 0.710 5.060 4.350 -0.000 0.000 0.281 97 T C -0.595 173.993 174.700 -0.187 0.000 1.005 97 T CA -0.832 61.229 62.100 -0.064 0.000 1.025 97 T CB 1.101 69.955 68.868 -0.025 0.000 0.977 97 T HN 0.237 nan 8.240 nan 0.000 0.458 98 F N 0.443 120.396 119.950 0.006 0.000 2.509 98 F HA 0.685 5.212 4.527 -0.000 0.000 0.334 98 F C 1.374 177.184 175.800 0.016 0.000 1.060 98 F CA -0.431 57.565 58.000 -0.008 0.000 0.997 98 F CB 1.187 40.146 39.000 -0.068 0.000 1.271 98 F HN 0.946 nan 8.300 nan 0.000 0.488 99 G N -0.142 108.829 108.800 0.285 0.000 2.588 99 G HA2 0.384 4.344 3.960 -0.000 0.000 0.278 99 G HA3 0.384 4.344 3.960 -0.000 0.000 0.278 99 G C 0.880 175.956 174.900 0.294 0.000 1.307 99 G CA -0.150 45.082 45.100 0.220 0.000 1.016 99 G HN 0.850 nan 8.290 nan 0.000 0.503 100 G N -1.366 107.584 108.800 0.250 0.000 2.425 100 G HA2 0.460 4.420 3.960 -0.000 0.000 0.213 100 G HA3 0.460 4.420 3.960 -0.000 0.000 0.213 100 G C 0.784 175.887 174.900 0.337 0.000 1.201 100 G CA 1.111 46.353 45.100 0.236 0.000 0.799 100 G HN 1.927 nan 8.290 nan 0.000 0.534 101 G N -2.737 106.219 108.800 0.260 0.000 2.312 101 G HA2 0.427 4.387 3.960 -0.000 0.000 0.347 101 G HA3 0.427 4.387 3.960 -0.000 0.000 0.347 101 G C -1.158 173.764 174.900 0.036 0.000 1.564 101 G CA -0.180 44.963 45.100 0.070 0.000 0.981 101 G HN 0.580 nan 8.290 nan 0.000 0.678 102 T N 1.277 115.805 114.554 -0.043 0.000 3.031 102 T HA 0.541 4.891 4.350 -0.000 0.000 0.305 102 T C -0.635 174.063 174.700 -0.004 0.000 0.985 102 T CA -0.663 61.458 62.100 0.036 0.000 1.008 102 T CB 1.603 70.535 68.868 0.107 0.000 1.005 102 T HN 0.459 nan 8.240 nan 0.000 0.444 103 K N 2.576 122.980 120.400 0.006 0.000 2.268 103 K HA 0.518 4.838 4.320 -0.000 0.000 0.276 103 K C -0.763 175.872 176.600 0.059 0.000 1.080 103 K CA -0.682 55.602 56.287 -0.004 0.000 0.910 103 K CB 0.568 33.071 32.500 0.005 0.000 1.163 103 K HN 0.324 nan 8.250 nan 0.000 0.465 104 L N 3.673 124.946 121.223 0.083 0.000 2.260 104 L HA 0.281 4.621 4.340 -0.000 0.000 0.289 104 L C -0.391 176.615 176.870 0.227 0.000 1.057 104 L CA -0.217 54.711 54.840 0.146 0.000 0.811 104 L CB 0.474 42.653 42.059 0.200 0.000 1.184 104 L HN 0.633 nan 8.230 nan 0.000 0.429 105 E N 4.792 125.133 120.200 0.235 0.000 2.238 105 E HA 0.371 4.721 4.350 -0.000 0.000 0.267 105 E C -0.629 176.107 176.600 0.228 0.000 0.887 105 E CA -0.702 55.888 56.400 0.316 0.000 0.769 105 E CB 1.079 30.976 29.700 0.329 0.000 1.187 105 E HN 0.322 nan 8.360 nan 0.000 0.416 106 I N 3.729 124.398 120.570 0.164 0.000 3.141 106 I HA -0.042 4.128 4.170 -0.000 0.000 0.316 106 I C 0.345 176.484 176.117 0.036 0.000 1.114 106 I CA 0.079 61.400 61.300 0.035 0.000 2.593 106 I CB -1.995 35.922 38.000 -0.138 0.000 1.708 106 I HN 0.634 nan 8.210 nan 0.000 1.207 107 L N 5.047 126.336 121.223 0.110 0.000 2.937 107 L HA -0.108 4.232 4.340 -0.000 0.000 0.294 107 L C 0.773 177.599 176.870 -0.073 0.000 1.059 107 L CA 0.987 55.916 54.840 0.148 0.000 1.117 107 L CB -0.448 41.685 42.059 0.124 0.000 1.526 107 L HN 0.468 nan 8.230 nan 0.000 0.437 108 R N 3.248 123.457 120.500 -0.486 0.000 2.719 108 R HA 0.827 5.167 4.340 -0.000 0.000 0.233 108 R C -0.259 175.655 176.300 -0.643 0.000 1.257 108 R CA -0.408 55.214 56.100 -0.796 0.000 1.109 108 R CB 1.035 30.656 30.300 -1.132 0.000 1.447 108 R HN 0.753 nan 8.270 nan 0.000 0.537 109 A N 1.102 123.685 122.820 -0.395 0.000 2.351 109 A HA 0.184 4.504 4.320 -0.000 0.000 0.257 109 A C -0.835 176.770 177.584 0.036 0.000 1.087 109 A CA -0.481 51.487 52.037 -0.113 0.000 0.798 109 A CB 0.231 19.189 19.000 -0.071 0.000 1.033 109 A HN 0.687 nan 8.150 nan 0.000 0.488 110 D N 0.374 120.883 120.400 0.182 0.000 2.449 110 D HA 0.418 5.058 4.640 -0.000 0.000 0.236 110 D C 0.036 176.487 176.300 0.251 0.000 1.149 110 D CA 1.631 55.803 54.000 0.288 0.000 0.878 110 D CB 0.700 41.608 40.800 0.179 0.000 1.198 110 D HN 0.813 nan 8.370 nan 0.000 0.446 111 A N 0.945 123.983 122.820 0.364 0.000 2.541 111 A HA 0.598 4.918 4.320 -0.000 0.000 0.285 111 A C -0.358 177.457 177.584 0.385 0.000 1.058 111 A CA -0.634 51.583 52.037 0.300 0.000 0.886 111 A CB 0.707 19.845 19.000 0.229 0.000 1.411 111 A HN 0.575 nan 8.150 nan 0.000 0.403 112 A N 4.728 127.735 122.820 0.311 0.000 2.498 112 A HA 0.640 4.960 4.320 -0.000 0.000 0.239 112 A C -1.628 176.057 177.584 0.168 0.000 1.068 112 A CA -0.702 51.514 52.037 0.298 0.000 0.766 112 A CB -0.379 18.743 19.000 0.204 0.000 1.003 112 A HN 0.625 nan 8.150 nan 0.000 0.497 113 P HA 0.194 nan 4.420 nan 0.000 0.274 113 P C -0.462 176.845 177.300 0.012 0.000 1.260 113 P CA 0.026 63.120 63.100 -0.009 0.000 0.793 113 P CB 0.532 32.042 31.700 -0.317 0.000 1.048 114 T N 0.286 114.854 114.554 0.024 0.000 3.150 114 T HA 0.276 4.626 4.350 -0.000 0.000 0.383 114 T C -0.103 174.621 174.700 0.040 0.000 1.313 114 T CA -0.418 61.703 62.100 0.035 0.000 1.235 114 T CB -0.046 68.854 68.868 0.053 0.000 1.088 114 T HN 0.080 nan 8.240 nan 0.000 0.556 115 V N 3.429 123.348 119.914 0.008 0.000 2.555 115 V HA 0.460 4.580 4.120 -0.000 0.000 0.286 115 V C 0.411 176.548 176.094 0.072 0.000 1.044 115 V CA -0.490 61.818 62.300 0.013 0.000 1.026 115 V CB 0.657 32.445 31.823 -0.057 0.000 0.981 115 V HN 0.925 nan 8.190 nan 0.000 0.480 116 S N 5.421 121.219 115.700 0.164 0.000 2.779 116 S HA 0.589 5.059 4.470 -0.000 0.000 0.293 116 S C -0.714 174.098 174.600 0.352 0.000 1.150 116 S CA -0.495 57.845 58.200 0.234 0.000 1.057 116 S CB 1.424 64.838 63.200 0.356 0.000 1.021 116 S HN 0.692 nan 8.310 nan 0.000 0.485 117 I N 3.332 124.006 120.570 0.173 0.000 2.395 117 I HA 0.566 4.736 4.170 -0.000 0.000 0.289 117 I C -1.626 174.555 176.117 0.106 0.000 1.023 117 I CA -0.736 60.690 61.300 0.211 0.000 1.350 117 I CB 0.278 38.382 38.000 0.174 0.000 1.409 117 I HN 0.547 nan 8.210 nan 0.000 0.507 118 F N 7.838 127.696 119.950 -0.152 0.000 2.477 118 F HA 0.575 5.102 4.527 -0.000 0.000 0.335 118 F C -2.253 173.279 175.800 -0.446 0.000 1.130 118 F CA -2.783 55.061 58.000 -0.260 0.000 0.948 118 F CB 1.062 39.954 39.000 -0.180 0.000 1.154 118 F HN 0.309 nan 8.300 nan 0.000 0.439 119 P HA 0.268 nan 4.420 nan 0.000 0.276 119 P C -2.541 174.549 177.300 -0.349 0.000 1.252 119 P CA -1.248 61.361 63.100 -0.820 0.000 0.802 119 P CB 0.198 31.285 31.700 -1.022 0.000 1.035 120 P HA -0.010 nan 4.420 nan 0.000 0.266 120 P C -0.183 177.041 177.300 -0.126 0.000 1.193 120 P CA 0.298 63.234 63.100 -0.274 0.000 0.770 120 P CB 0.110 31.556 31.700 -0.423 0.000 0.836 121 S N 0.520 116.166 115.700 -0.090 0.000 2.584 121 S HA 0.136 4.606 4.470 -0.000 0.000 0.273 121 S C 1.286 175.874 174.600 -0.019 0.000 1.311 121 S CA 0.113 58.290 58.200 -0.038 0.000 1.034 121 S CB 0.564 63.748 63.200 -0.027 0.000 0.939 121 S HN 0.441 nan 8.310 nan 0.000 0.513 122 S N 1.836 117.537 115.700 0.001 0.000 2.423 122 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 122 S C 1.234 175.841 174.600 0.011 0.000 1.014 122 S CA 0.928 59.137 58.200 0.016 0.000 0.965 122 S CB -0.623 62.589 63.200 0.020 0.000 0.785 122 S HN 0.818 nan 8.310 nan 0.000 0.495 123 E N 1.620 121.822 120.200 0.002 0.000 2.072 123 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 123 E C 2.228 178.825 176.600 -0.005 0.000 0.982 123 E CA 1.147 57.548 56.400 0.000 0.000 0.803 123 E CB -0.321 29.378 29.700 -0.001 0.000 0.755 123 E HN 0.728 nan 8.360 nan 0.000 0.453 124 Q N 0.434 120.225 119.800 -0.016 0.000 2.079 124 Q HA -0.140 4.199 4.340 -0.000 0.000 0.200 124 Q C 2.131 178.122 176.000 -0.015 0.000 0.974 124 Q CA 0.941 56.728 55.803 -0.026 0.000 0.840 124 Q CB -0.071 28.634 28.738 -0.054 0.000 0.898 124 Q HN 0.293 nan 8.270 nan 0.000 0.430 125 L N 0.607 121.828 121.223 -0.002 0.000 2.013 125 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 125 L C 2.723 179.612 176.870 0.030 0.000 1.073 125 L CA 2.055 56.913 54.840 0.031 0.000 0.753 125 L CB -1.018 41.082 42.059 0.068 0.000 0.890 125 L HN 0.498 nan 8.230 nan 0.000 0.432 126 T N -4.701 109.867 114.554 0.022 0.000 3.007 126 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 126 T C 1.725 176.432 174.700 0.012 0.000 1.107 126 T CA 1.183 63.295 62.100 0.019 0.000 1.118 126 T CB -0.216 68.661 68.868 0.015 0.000 0.889 126 T HN 0.225 nan 8.240 nan 0.000 0.506 127 S N 0.554 116.258 115.700 0.006 0.000 2.489 127 S HA 0.396 4.866 4.470 -0.000 0.000 0.228 127 S C 1.985 176.587 174.600 0.004 0.000 0.995 127 S CA 0.519 58.720 58.200 0.001 0.000 0.934 127 S CB -0.306 62.890 63.200 -0.007 0.000 0.771 127 S HN 0.961 nan 8.310 nan 0.000 0.522 128 G N 0.831 109.637 108.800 0.010 0.000 2.376 128 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.208 128 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.208 128 G C 0.387 175.295 174.900 0.013 0.000 1.032 128 G CA -0.313 44.797 45.100 0.016 0.000 0.641 128 G HN 0.817 nan 8.290 nan 0.000 0.503 129 G N 0.043 108.838 108.800 -0.008 0.000 2.616 129 G HA2 0.704 4.664 3.960 -0.000 0.000 0.268 129 G HA3 0.704 4.664 3.960 -0.000 0.000 0.268 129 G C -0.013 174.855 174.900 -0.053 0.000 1.213 129 G CA 0.576 45.658 45.100 -0.030 0.000 0.926 129 G HN 1.825 nan 8.290 nan 0.000 0.523 130 A N -0.173 122.577 122.820 -0.116 0.000 2.513 130 A HA 0.625 4.945 4.320 -0.000 0.000 0.285 130 A C -0.464 176.922 177.584 -0.330 0.000 1.047 130 A CA -0.416 51.468 52.037 -0.256 0.000 0.864 130 A CB 1.022 19.841 19.000 -0.301 0.000 1.373 130 A HN 0.814 nan 8.150 nan 0.000 0.403 131 S N 0.885 116.389 115.700 -0.327 0.000 2.502 131 S HA 0.548 5.017 4.470 -0.000 0.000 0.304 131 S C -0.287 174.104 174.600 -0.349 0.000 1.097 131 S CA -0.514 57.497 58.200 -0.314 0.000 1.045 131 S CB 1.657 64.724 63.200 -0.222 0.000 1.019 131 S HN 0.792 nan 8.310 nan 0.000 0.481 132 V N 4.054 123.742 119.914 -0.377 0.000 2.247 132 V HA 0.227 4.347 4.120 -0.000 0.000 0.262 132 V C 0.197 176.256 176.094 -0.057 0.000 1.096 132 V CA -0.587 61.580 62.300 -0.222 0.000 0.895 132 V CB 0.409 32.143 31.823 -0.148 0.000 1.141 132 V HN 0.688 nan 8.190 nan 0.000 0.478 133 V N 3.093 122.927 119.914 -0.134 0.000 2.843 133 V HA 0.111 4.231 4.120 -0.000 0.000 0.305 133 V C 0.429 176.415 176.094 -0.180 0.000 1.065 133 V CA 0.058 62.199 62.300 -0.266 0.000 1.116 133 V CB 1.376 32.824 31.823 -0.625 0.000 0.968 133 V HN 0.951 nan 8.190 nan 0.000 0.487 134 c N 6.877 125.339 118.600 -0.230 0.000 2.789 134 c HA 0.530 5.100 4.570 -0.000 0.000 0.324 134 c C -0.507 173.446 174.090 -0.228 0.000 1.042 134 c CA -1.062 55.183 56.329 -0.141 0.000 1.396 134 c CB -1.039 41.434 42.510 -0.061 0.000 1.870 134 c HN 0.636 nan 8.230 nan 0.000 0.470 135 F N 4.607 124.531 119.950 -0.044 0.000 2.429 135 F HA 0.587 5.114 4.527 -0.000 0.000 0.348 135 F C 0.275 176.032 175.800 -0.071 0.000 1.109 135 F CA -0.436 57.520 58.000 -0.074 0.000 1.232 135 F CB 0.711 39.663 39.000 -0.080 0.000 1.157 135 F HN 0.272 nan 8.300 nan 0.000 0.564 136 L N 3.823 125.112 121.223 0.109 0.000 2.427 136 L HA 0.327 4.667 4.340 -0.000 0.000 0.264 136 L C -0.493 176.415 176.870 0.062 0.000 0.989 136 L CA -0.167 54.646 54.840 -0.046 0.000 0.865 136 L CB 0.975 42.852 42.059 -0.304 0.000 1.209 136 L HN 0.560 nan 8.230 nan 0.000 0.430 137 N N 2.012 120.775 118.700 0.104 0.000 2.466 137 N HA 0.327 5.067 4.740 -0.000 0.000 0.294 137 N C -0.262 175.377 175.510 0.214 0.000 1.129 137 N CA -0.813 52.329 53.050 0.155 0.000 0.931 137 N CB 0.783 39.308 38.487 0.062 0.000 1.193 137 N HN 0.521 nan 8.380 nan 0.000 0.500 138 N N 0.152 118.968 118.700 0.193 0.000 2.714 138 N HA -0.219 4.521 4.740 -0.000 0.000 0.252 138 N C -1.033 174.601 175.510 0.206 0.000 1.014 138 N CA 0.473 53.602 53.050 0.131 0.000 0.735 138 N CB -1.330 37.197 38.487 0.067 0.000 0.924 138 N HN 0.360 nan 8.380 nan 0.000 0.540 139 F N -1.417 118.562 119.950 0.049 0.000 2.410 139 F HA 0.822 5.349 4.527 -0.000 0.000 0.324 139 F C -0.034 175.906 175.800 0.233 0.000 1.093 139 F CA -1.624 56.405 58.000 0.049 0.000 1.028 139 F CB 0.791 39.661 39.000 -0.216 0.000 1.309 139 F HN 0.027 nan 8.300 nan 0.000 0.499 140 Y N 1.274 121.715 120.300 0.234 0.000 2.409 140 Y HA 0.385 4.935 4.550 -0.000 0.000 0.321 140 Y C -3.008 173.153 175.900 0.436 0.000 1.209 140 Y CA -2.194 56.049 58.100 0.239 0.000 1.086 140 Y CB 1.721 40.258 38.460 0.128 0.000 1.320 140 Y HN 0.555 nan 8.280 nan 0.000 0.440 141 P HA 0.111 nan 4.420 nan 0.000 0.275 141 P C -0.048 177.165 177.300 -0.146 0.000 1.270 141 P CA -0.070 62.684 63.100 -0.577 0.000 0.791 141 P CB 1.351 32.853 31.700 -0.329 0.000 1.089 142 K N -0.460 119.689 120.400 -0.419 0.000 2.097 142 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 142 K C 0.134 176.900 176.600 0.277 0.000 1.050 142 K CA 0.819 56.852 56.287 -0.422 0.000 0.938 142 K CB -0.391 31.496 32.500 -1.023 0.000 0.718 142 K HN 0.412 nan 8.250 nan 0.000 0.442 143 D N 1.576 122.063 120.400 0.145 0.000 2.479 143 D HA -0.069 4.571 4.640 -0.000 0.000 0.257 143 D C -0.302 176.248 176.300 0.417 0.000 1.230 143 D CA 0.986 55.131 54.000 0.241 0.000 0.912 143 D CB 0.357 41.235 40.800 0.130 0.000 1.130 143 D HN 0.249 nan 8.370 nan 0.000 0.515 144 I N 2.151 122.969 120.570 0.414 0.000 2.644 144 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 144 I C -1.166 175.042 176.117 0.151 0.000 1.180 144 I CA -0.818 60.596 61.300 0.190 0.000 1.040 144 I CB 2.166 40.020 38.000 -0.243 0.000 1.255 144 I HN 0.101 nan 8.210 nan 0.000 0.422 145 N N 5.686 124.421 118.700 0.059 0.000 2.399 145 N HA 0.639 5.379 4.740 -0.000 0.000 0.295 145 N C -1.962 173.515 175.510 -0.055 0.000 1.048 145 N CA -0.314 52.762 53.050 0.042 0.000 0.886 145 N CB 1.998 40.512 38.487 0.045 0.000 1.185 145 N HN 0.299 nan 8.380 nan 0.000 0.487 146 V N 3.199 123.078 119.914 -0.059 0.000 2.588 146 V HA 0.437 4.557 4.120 -0.000 0.000 0.304 146 V C -0.656 175.387 176.094 -0.086 0.000 1.042 146 V CA -0.706 61.508 62.300 -0.142 0.000 0.877 146 V CB 1.646 33.343 31.823 -0.210 0.000 0.996 146 V HN 0.695 nan 8.190 nan 0.000 0.425 147 K N 3.890 124.208 120.400 -0.137 0.000 2.345 147 K HA 0.464 4.784 4.320 -0.000 0.000 0.255 147 K C -1.556 174.972 176.600 -0.120 0.000 0.934 147 K CA -0.489 55.767 56.287 -0.053 0.000 0.801 147 K CB 2.320 34.802 32.500 -0.030 0.000 1.137 147 K HN 0.565 nan 8.250 nan 0.000 0.424 148 W N 2.033 123.329 121.300 -0.008 0.000 2.496 148 W HA 0.348 5.008 4.660 -0.000 0.000 0.327 148 W C -0.095 176.413 176.519 -0.018 0.000 1.086 148 W CA -0.472 56.874 57.345 0.001 0.000 1.222 148 W CB 1.421 30.887 29.460 0.010 0.000 1.304 148 W HN 0.196 nan 8.180 nan 0.000 0.547 149 K N 4.875 125.450 120.400 0.293 0.000 2.723 149 K HA 0.316 4.636 4.320 -0.000 0.000 0.229 149 K C -0.915 175.688 176.600 0.005 0.000 1.022 149 K CA -0.518 55.832 56.287 0.105 0.000 1.045 149 K CB 1.008 33.527 32.500 0.032 0.000 1.227 149 K HN 0.356 nan 8.250 nan 0.000 0.516 150 I N 3.845 124.348 120.570 -0.113 0.000 2.505 150 I HA -0.042 4.128 4.170 -0.000 0.000 0.287 150 I C 0.373 176.290 176.117 -0.334 0.000 1.104 150 I CA 0.401 61.428 61.300 -0.456 0.000 1.387 150 I CB 0.016 37.656 38.000 -0.600 0.000 1.404 150 I HN 0.670 nan 8.210 nan 0.000 0.528 151 D N 4.448 124.655 120.400 -0.322 0.000 3.582 151 D HA -0.211 4.429 4.640 -0.000 0.000 0.258 151 D C 1.306 177.556 176.300 -0.085 0.000 1.930 151 D CA 1.291 55.208 54.000 -0.139 0.000 1.144 151 D CB -0.487 40.313 40.800 0.000 0.000 0.858 151 D HN 0.718 nan 8.370 nan 0.000 1.045 152 G N -0.372 108.403 108.800 -0.041 0.000 2.505 152 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 152 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 152 G C 0.538 175.424 174.900 -0.023 0.000 1.145 152 G CA 1.939 47.023 45.100 -0.028 0.000 0.761 152 G HN 0.605 nan 8.290 nan 0.000 0.571 153 S N 0.190 115.877 115.700 -0.022 0.000 2.585 153 S HA 0.360 4.830 4.470 -0.000 0.000 0.273 153 S C -0.072 174.520 174.600 -0.013 0.000 1.339 153 S CA -0.642 57.549 58.200 -0.015 0.000 1.028 153 S CB 2.075 65.270 63.200 -0.008 0.000 0.906 153 S HN 0.353 nan 8.310 nan 0.000 0.528 154 E N 1.100 121.304 120.200 0.006 0.000 2.283 154 E HA 0.289 4.639 4.350 -0.000 0.000 0.278 154 E C -0.156 176.463 176.600 0.033 0.000 1.027 154 E CA -0.491 55.927 56.400 0.031 0.000 0.843 154 E CB 0.843 30.562 29.700 0.032 0.000 1.062 154 E HN 0.705 nan 8.360 nan 0.000 0.401 155 R N 2.549 123.086 120.500 0.062 0.000 2.854 155 R HA 0.310 4.650 4.340 -0.000 0.000 0.271 155 R C 0.068 176.410 176.300 0.070 0.000 0.996 155 R CA -0.227 55.896 56.100 0.039 0.000 0.961 155 R CB 1.327 31.622 30.300 -0.009 0.000 1.182 155 R HN 0.457 nan 8.270 nan 0.000 0.479 156 Q N 0.649 120.472 119.800 0.038 0.000 2.589 156 Q HA 0.280 4.620 4.340 -0.000 0.000 0.216 156 Q C -0.490 175.517 176.000 0.012 0.000 0.774 156 Q CA -0.214 55.616 55.803 0.045 0.000 0.909 156 Q CB 0.436 29.201 28.738 0.045 0.000 1.283 156 Q HN 0.587 nan 8.270 nan 0.000 0.597 157 N N 0.987 119.687 118.700 -0.000 0.000 2.394 157 N HA 0.181 4.921 4.740 -0.000 0.000 0.277 157 N C 0.337 175.821 175.510 -0.044 0.000 1.346 157 N CA 1.505 54.547 53.050 -0.013 0.000 0.910 157 N CB 0.524 39.006 38.487 -0.009 0.000 1.201 157 N HN 0.582 nan 8.380 nan 0.000 0.488 158 G N 0.097 108.866 108.800 -0.052 0.000 2.551 158 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.186 158 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.186 158 G C -0.167 174.654 174.900 -0.131 0.000 1.002 158 G CA -0.378 44.663 45.100 -0.098 0.000 0.723 158 G HN 0.435 nan 8.290 nan 0.000 0.481 159 V N 2.776 122.637 119.914 -0.089 0.000 2.572 159 V HA 0.527 4.647 4.120 -0.000 0.000 0.291 159 V C 0.355 176.450 176.094 0.002 0.000 1.039 159 V CA -0.137 62.131 62.300 -0.053 0.000 1.055 159 V CB 1.709 33.579 31.823 0.078 0.000 0.969 159 V HN 0.320 nan 8.190 nan 0.000 0.482 160 L N 5.854 127.080 121.223 0.005 0.000 2.417 160 L HA 0.551 4.891 4.340 -0.000 0.000 0.259 160 L C -0.506 176.402 176.870 0.064 0.000 1.023 160 L CA -0.178 54.680 54.840 0.029 0.000 0.901 160 L CB 0.872 42.926 42.059 -0.008 0.000 1.227 160 L HN 0.615 nan 8.230 nan 0.000 0.454 161 N N 1.825 120.592 118.700 0.112 0.000 2.518 161 N HA 0.410 5.150 4.740 -0.000 0.000 0.283 161 N C -0.473 175.163 175.510 0.210 0.000 1.119 161 N CA 0.025 53.153 53.050 0.129 0.000 0.983 161 N CB 1.687 40.277 38.487 0.171 0.000 1.139 161 N HN 0.460 nan 8.380 nan 0.000 0.465 162 S N 2.200 118.010 115.700 0.183 0.000 2.609 162 S HA 0.289 4.759 4.470 -0.000 0.000 0.250 162 S C -0.992 173.789 174.600 0.301 0.000 1.112 162 S CA -0.814 57.546 58.200 0.267 0.000 1.102 162 S CB 0.094 63.393 63.200 0.166 0.000 1.124 162 S HN 0.435 nan 8.310 nan 0.000 0.460 163 W N 2.517 123.887 121.300 0.116 0.000 2.030 163 W HA 0.349 5.009 4.660 -0.000 0.000 0.360 163 W C 0.541 177.144 176.519 0.140 0.000 1.370 163 W CA -0.559 56.876 57.345 0.149 0.000 1.433 163 W CB 1.349 30.881 29.460 0.119 0.000 1.204 163 W HN 0.439 nan 8.180 nan 0.000 0.649 164 T N 1.013 115.831 114.554 0.440 0.000 2.949 164 T HA 0.156 4.506 4.350 -0.000 0.000 0.287 164 T C -0.408 174.494 174.700 0.337 0.000 1.034 164 T CA -0.723 61.550 62.100 0.288 0.000 1.018 164 T CB 1.310 70.290 68.868 0.187 0.000 1.135 164 T HN 0.114 nan 8.240 nan 0.000 0.532 165 D N 1.255 121.795 120.400 0.234 0.000 2.354 165 D HA 0.118 4.758 4.640 -0.000 0.000 0.247 165 D C 0.301 176.672 176.300 0.117 0.000 1.138 165 D CA -0.276 53.879 54.000 0.259 0.000 0.958 165 D CB 0.603 41.534 40.800 0.218 0.000 1.144 165 D HN 0.432 nan 8.370 nan 0.000 0.458 166 Q N 1.109 120.924 119.800 0.025 0.000 2.263 166 Q HA -0.072 4.268 4.340 -0.000 0.000 0.289 166 Q C -0.583 175.202 176.000 -0.358 0.000 1.061 166 Q CA 0.089 55.576 55.803 -0.527 0.000 0.927 166 Q CB 0.367 28.851 28.738 -0.424 0.000 1.154 166 Q HN 0.305 nan 8.270 nan 0.000 0.378 167 D N 1.840 122.016 120.400 -0.373 0.000 2.455 167 D HA -0.058 4.582 4.640 -0.000 0.000 0.241 167 D C 0.991 177.120 176.300 -0.286 0.000 1.138 167 D CA 0.720 54.573 54.000 -0.246 0.000 0.877 167 D CB 0.916 41.601 40.800 -0.192 0.000 1.187 167 D HN 0.624 nan 8.370 nan 0.000 0.451 168 S N 3.362 118.942 115.700 -0.200 0.000 2.365 168 S HA -0.284 4.186 4.470 -0.000 0.000 0.225 168 S C 1.489 175.981 174.600 -0.180 0.000 1.039 168 S CA 1.127 59.211 58.200 -0.193 0.000 1.033 168 S CB -0.219 62.932 63.200 -0.083 0.000 0.887 168 S HN 0.530 nan 8.310 nan 0.000 0.447 169 K N 1.821 122.138 120.400 -0.139 0.000 2.020 169 K HA 0.053 4.373 4.320 -0.000 0.000 0.206 169 K C 1.753 178.273 176.600 -0.134 0.000 1.038 169 K CA 1.323 57.540 56.287 -0.117 0.000 0.947 169 K CB -0.322 32.128 32.500 -0.082 0.000 0.744 169 K HN 0.627 nan 8.250 nan 0.000 0.442 170 D N -0.493 119.826 120.400 -0.135 0.000 2.340 170 D HA 0.048 4.688 4.640 -0.000 0.000 0.220 170 D C -0.384 175.804 176.300 -0.187 0.000 1.039 170 D CA 0.029 53.948 54.000 -0.135 0.000 0.866 170 D CB 0.294 41.036 40.800 -0.095 0.000 0.913 170 D HN -0.061 nan 8.370 nan 0.000 0.523 171 S N -0.869 114.682 115.700 -0.247 0.000 3.533 171 S HA -0.197 4.273 4.470 -0.000 0.000 0.347 171 S C 0.340 174.756 174.600 -0.307 0.000 1.101 171 S CA 1.037 59.044 58.200 -0.322 0.000 1.009 171 S CB -2.677 60.334 63.200 -0.315 0.000 0.916 171 S HN 0.822 nan 8.310 nan 0.000 0.496 172 T N -1.431 112.951 114.554 -0.286 0.000 2.885 172 T HA 0.739 5.089 4.350 -0.000 0.000 0.285 172 T C -0.165 174.279 174.700 -0.427 0.000 1.019 172 T CA -0.810 61.143 62.100 -0.246 0.000 1.010 172 T CB 1.149 69.971 68.868 -0.077 0.000 1.022 172 T HN 0.132 nan 8.240 nan 0.000 0.466 173 Y N 0.734 120.823 120.300 -0.352 0.000 2.289 173 Y HA 0.627 5.176 4.550 -0.000 0.000 0.332 173 Y C 1.132 176.828 175.900 -0.341 0.000 1.324 173 Y CA -0.458 57.384 58.100 -0.429 0.000 1.478 173 Y CB 1.212 39.266 38.460 -0.676 0.000 1.378 173 Y HN 0.766 nan 8.280 nan 0.000 0.558 174 S N 0.981 116.769 115.700 0.148 0.000 2.537 174 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 174 S C -1.130 173.641 174.600 0.284 0.000 1.142 174 S CA -0.868 57.516 58.200 0.307 0.000 0.870 174 S CB 1.624 64.904 63.200 0.133 0.000 1.112 174 S HN 0.560 nan 8.310 nan 0.000 0.466 175 M N 1.386 121.098 119.600 0.187 0.000 2.667 175 M HA 0.583 5.063 4.480 -0.000 0.000 0.286 175 M C -1.440 174.882 176.300 0.037 0.000 1.270 175 M CA -0.517 54.750 55.300 -0.056 0.000 0.826 175 M CB 2.458 34.776 32.600 -0.470 0.000 1.743 175 M HN 0.603 nan 8.290 nan 0.000 0.460 176 S N 0.895 116.588 115.700 -0.013 0.000 2.775 176 S HA 0.313 4.783 4.470 -0.000 0.000 0.277 176 S C -1.098 173.477 174.600 -0.042 0.000 1.156 176 S CA -0.476 57.746 58.200 0.035 0.000 1.081 176 S CB 1.654 64.946 63.200 0.152 0.000 1.054 176 S HN 0.588 nan 8.310 nan 0.000 0.482 177 S N 2.322 117.999 115.700 -0.039 0.000 2.475 177 S HA 0.589 5.059 4.470 -0.000 0.000 0.281 177 S C -0.372 174.328 174.600 0.166 0.000 1.198 177 S CA -0.215 58.066 58.200 0.135 0.000 1.063 177 S CB 0.463 63.807 63.200 0.239 0.000 0.972 177 S HN 0.624 nan 8.310 nan 0.000 0.486 178 T N 5.278 119.874 114.554 0.071 0.000 2.963 178 T HA 0.290 4.640 4.350 -0.000 0.000 0.328 178 T C -0.679 173.875 174.700 -0.243 0.000 1.048 178 T CA -0.437 61.609 62.100 -0.090 0.000 1.033 178 T CB 0.561 69.362 68.868 -0.112 0.000 1.010 178 T HN 0.482 nan 8.240 nan 0.000 0.469 179 L N 3.993 124.877 121.223 -0.567 0.000 2.331 179 L HA 0.618 4.958 4.340 -0.000 0.000 0.278 179 L C -0.121 176.476 176.870 -0.456 0.000 1.106 179 L CA 0.543 54.943 54.840 -0.733 0.000 0.824 179 L CB 0.753 41.972 42.059 -1.401 0.000 1.142 179 L HN 0.518 nan 8.230 nan 0.000 0.443 180 T N 6.167 120.540 114.554 -0.303 0.000 2.856 180 T HA 0.736 5.086 4.350 -0.000 0.000 0.283 180 T C -0.532 174.073 174.700 -0.158 0.000 1.008 180 T CA -0.530 61.442 62.100 -0.214 0.000 0.997 180 T CB 1.275 70.056 68.868 -0.146 0.000 0.992 180 T HN 0.503 nan 8.240 nan 0.000 0.454 181 L N 1.400 122.548 121.223 -0.125 0.000 2.479 181 L HA 0.606 4.946 4.340 -0.000 0.000 0.255 181 L C 0.427 177.293 176.870 -0.007 0.000 1.026 181 L CA -1.424 53.392 54.840 -0.041 0.000 0.842 181 L CB 2.320 44.394 42.059 0.024 0.000 1.444 181 L HN 0.730 nan 8.230 nan 0.000 0.409 182 T N -2.878 111.697 114.554 0.035 0.000 2.918 182 T HA 0.111 4.461 4.350 -0.000 0.000 0.302 182 T C 0.877 175.637 174.700 0.100 0.000 1.045 182 T CA -0.482 61.645 62.100 0.046 0.000 1.114 182 T CB 1.593 70.490 68.868 0.047 0.000 0.965 182 T HN 0.792 nan 8.240 nan 0.000 0.540 183 K N 1.591 122.050 120.400 0.098 0.000 2.059 183 K HA -0.275 4.045 4.320 -0.000 0.000 0.212 183 K C 1.445 178.145 176.600 0.168 0.000 1.050 183 K CA 2.203 58.590 56.287 0.165 0.000 0.927 183 K CB -0.415 32.152 32.500 0.111 0.000 0.714 183 K HN 0.710 nan 8.250 nan 0.000 0.447 184 D N 0.803 121.265 120.400 0.103 0.000 2.269 184 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 184 D C 1.947 178.312 176.300 0.108 0.000 1.007 184 D CA 1.436 55.484 54.000 0.081 0.000 0.855 184 D CB -0.311 40.525 40.800 0.060 0.000 0.979 184 D HN 0.341 nan 8.370 nan 0.000 0.452 185 E N -0.422 119.862 120.200 0.141 0.000 2.110 185 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 185 E C 2.157 178.946 176.600 0.315 0.000 0.988 185 E CA 0.459 56.981 56.400 0.204 0.000 0.804 185 E CB -0.316 29.487 29.700 0.171 0.000 0.745 185 E HN 0.394 nan 8.360 nan 0.000 0.458 186 Y N 2.523 122.921 120.300 0.164 0.000 2.097 186 Y HA -0.205 4.345 4.550 -0.000 0.000 0.282 186 Y C 1.708 177.757 175.900 0.247 0.000 1.152 186 Y CA 2.274 60.504 58.100 0.218 0.000 1.136 186 Y CB -0.507 37.992 38.460 0.065 0.000 0.975 186 Y HN 0.084 nan 8.280 nan 0.000 0.498 187 E N 1.066 121.204 120.200 -0.104 0.000 2.461 187 E HA -0.075 4.275 4.350 -0.000 0.000 0.196 187 E C 0.894 177.446 176.600 -0.080 0.000 1.129 187 E CA 0.427 56.694 56.400 -0.223 0.000 0.902 187 E CB -0.537 29.080 29.700 -0.139 0.000 0.963 187 E HN 0.703 nan 8.360 nan 0.000 0.503 188 R N 0.079 120.585 120.500 0.010 0.000 2.629 188 R HA 0.279 4.619 4.340 -0.000 0.000 0.386 188 R C -0.308 175.866 176.300 -0.211 0.000 1.071 188 R CA -0.461 55.600 56.100 -0.065 0.000 1.104 188 R CB 0.200 30.469 30.300 -0.052 0.000 1.370 188 R HN 0.088 nan 8.270 nan 0.000 0.574 189 H N -1.011 118.037 119.070 -0.037 0.000 2.990 189 H HA 0.215 4.771 4.556 -0.000 0.000 0.343 189 H C -0.633 174.655 175.328 -0.066 0.000 1.270 189 H CA -0.860 55.144 56.048 -0.075 0.000 1.118 189 H CB 2.360 32.047 29.762 -0.126 0.000 1.861 189 H HN -0.013 nan 8.280 nan 0.000 0.544 190 N N -0.133 118.573 118.700 0.009 0.000 2.612 190 N HA -0.056 4.684 4.740 -0.000 0.000 0.224 190 N C 0.026 175.511 175.510 -0.040 0.000 1.051 190 N CA 0.573 53.619 53.050 -0.006 0.000 0.889 190 N CB 0.564 39.030 38.487 -0.034 0.000 1.449 190 N HN 0.487 nan 8.380 nan 0.000 0.442 191 S N -0.914 114.691 115.700 -0.159 0.000 2.654 191 S HA 0.527 4.997 4.470 -0.000 0.000 0.283 191 S C -1.210 173.163 174.600 -0.379 0.000 1.180 191 S CA -0.434 57.648 58.200 -0.196 0.000 1.021 191 S CB 1.182 64.302 63.200 -0.133 0.000 1.018 191 S HN 0.182 nan 8.310 nan 0.000 0.532 192 Y N -0.051 120.084 120.300 -0.275 0.000 2.307 192 Y HA 0.388 4.938 4.550 -0.000 0.000 0.323 192 Y C 0.037 175.981 175.900 0.074 0.000 1.100 192 Y CA -0.568 57.502 58.100 -0.049 0.000 1.140 192 Y CB 2.141 40.587 38.460 -0.024 0.000 1.159 192 Y HN 0.740 nan 8.280 nan 0.000 0.436 193 T N 2.434 117.100 114.554 0.187 0.000 2.824 193 T HA 0.301 4.651 4.350 -0.000 0.000 0.280 193 T C -0.918 173.705 174.700 -0.127 0.000 0.995 193 T CA -0.438 61.697 62.100 0.059 0.000 1.009 193 T CB 0.985 69.848 68.868 -0.007 0.000 0.955 193 T HN 0.727 nan 8.240 nan 0.000 0.452 194 c N 5.720 124.115 118.600 -0.341 0.000 2.317 194 c HA 0.526 5.096 4.570 -0.000 0.000 0.306 194 c C 0.263 174.097 174.090 -0.427 0.000 1.087 194 c CA -0.746 55.108 56.329 -0.791 0.000 1.529 194 c CB -1.717 40.305 42.510 -0.813 0.000 1.880 194 c HN 0.999 nan 8.230 nan 0.000 0.417 195 E N 4.255 124.250 120.200 -0.340 0.000 2.092 195 E HA 0.666 5.016 4.350 -0.000 0.000 0.271 195 E C -0.461 176.021 176.600 -0.198 0.000 0.919 195 E CA -0.401 55.876 56.400 -0.206 0.000 0.760 195 E CB 1.467 31.094 29.700 -0.122 0.000 1.106 195 E HN 0.731 nan 8.360 nan 0.000 0.408 196 A N 3.723 126.434 122.820 -0.182 0.000 2.305 196 A HA 0.528 4.848 4.320 -0.000 0.000 0.322 196 A C -0.348 177.180 177.584 -0.093 0.000 1.187 196 A CA -0.696 51.241 52.037 -0.167 0.000 0.825 196 A CB 1.340 20.202 19.000 -0.230 0.000 1.164 196 A HN 0.656 nan 8.150 nan 0.000 0.498 197 T N 2.608 117.128 114.554 -0.056 0.000 2.770 197 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 197 T C -0.586 174.151 174.700 0.062 0.000 0.988 197 T CA -0.142 61.957 62.100 -0.002 0.000 0.957 197 T CB 0.392 69.260 68.868 -0.000 0.000 0.930 197 T HN 0.722 nan 8.240 nan 0.000 0.443 198 H N 2.282 121.325 119.070 -0.044 0.000 2.806 198 H HA 0.314 4.870 4.556 -0.000 0.000 0.367 198 H C 0.823 176.164 175.328 0.022 0.000 1.136 198 H CA -0.795 55.244 56.048 -0.015 0.000 1.178 198 H CB 1.730 31.466 29.762 -0.043 0.000 1.718 198 H HN 0.530 nan 8.280 nan 0.000 0.540 199 K N 2.101 122.179 120.400 -0.536 0.000 2.242 199 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 199 K C 1.236 177.610 176.600 -0.378 0.000 1.045 199 K CA 2.365 58.404 56.287 -0.414 0.000 0.930 199 K CB -0.247 32.067 32.500 -0.310 0.000 0.726 199 K HN 0.778 nan 8.250 nan 0.000 0.462 200 T N -1.113 113.099 114.554 -0.571 0.000 2.635 200 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 200 T C 1.646 176.315 174.700 -0.052 0.000 1.040 200 T CA 1.530 63.544 62.100 -0.144 0.000 1.156 200 T CB -0.380 68.546 68.868 0.097 0.000 0.863 200 T HN 0.379 nan 8.240 nan 0.000 0.430 201 S N -0.467 115.212 115.700 -0.034 0.000 2.801 201 S HA 0.566 5.036 4.470 -0.000 0.000 0.312 201 S C 0.736 175.323 174.600 -0.021 0.000 1.112 201 S CA -0.243 57.951 58.200 -0.010 0.000 0.943 201 S CB 1.691 64.900 63.200 0.015 0.000 1.269 201 S HN 0.213 nan 8.310 nan 0.000 0.558 202 T N 0.794 115.343 114.554 -0.009 0.000 2.987 202 T HA 0.327 4.677 4.350 -0.000 0.000 0.248 202 T C 0.214 174.910 174.700 -0.006 0.000 0.997 202 T CA 0.041 62.135 62.100 -0.010 0.000 1.013 202 T CB -0.009 68.854 68.868 -0.008 0.000 1.077 202 T HN 0.501 nan 8.240 nan 0.000 0.483 203 S N 3.313 119.010 115.700 -0.004 0.000 2.465 203 S HA 0.358 4.828 4.470 -0.000 0.000 0.279 203 S C -2.514 172.082 174.600 -0.008 0.000 1.201 203 S CA -0.960 57.237 58.200 -0.005 0.000 1.053 203 S CB 0.750 63.949 63.200 -0.003 0.000 0.953 203 S HN 0.141 nan 8.310 nan 0.000 0.488 204 P HA -0.011 nan 4.420 nan 0.000 0.253 204 P C -0.512 176.769 177.300 -0.031 0.000 1.159 204 P CA 0.333 63.418 63.100 -0.025 0.000 0.779 204 P CB -0.142 31.540 31.700 -0.031 0.000 0.745 205 I N 4.225 124.774 120.570 -0.034 0.000 2.577 205 I HA -0.031 4.139 4.170 -0.000 0.000 0.299 205 I C 0.420 176.500 176.117 -0.061 0.000 1.157 205 I CA 0.040 61.318 61.300 -0.038 0.000 1.418 205 I CB -0.168 37.809 38.000 -0.037 0.000 1.467 205 I HN 0.052 nan 8.210 nan 0.000 0.624 206 V N 6.615 126.501 119.914 -0.048 0.000 2.607 206 V HA 0.361 4.481 4.120 -0.000 0.000 0.289 206 V C 0.158 176.227 176.094 -0.042 0.000 1.053 206 V CA -0.443 61.823 62.300 -0.057 0.000 0.996 206 V CB 1.578 33.378 31.823 -0.038 0.000 0.995 206 V HN 0.512 nan 8.190 nan 0.000 0.476 207 K N 2.463 122.832 120.400 -0.052 0.000 2.535 207 K HA 0.698 5.018 4.320 -0.000 0.000 0.250 207 K C -1.199 175.415 176.600 0.022 0.000 0.948 207 K CA -0.241 56.039 56.287 -0.010 0.000 0.796 207 K CB 2.190 34.681 32.500 -0.016 0.000 1.216 207 K HN 0.897 nan 8.250 nan 0.000 0.432 208 S N 2.470 118.221 115.700 0.085 0.000 2.626 208 S HA 0.545 5.015 4.470 -0.000 0.000 0.275 208 S C -0.463 174.270 174.600 0.220 0.000 1.175 208 S CA -1.086 57.204 58.200 0.149 0.000 0.982 208 S CB 0.130 63.366 63.200 0.060 0.000 1.093 208 S HN 0.436 nan 8.310 nan 0.000 0.472 209 F N 1.902 121.923 119.950 0.118 0.000 2.282 209 F HA 0.849 5.376 4.527 -0.000 0.000 0.289 209 F C 0.121 176.014 175.800 0.154 0.000 0.959 209 F CA -0.893 57.171 58.000 0.107 0.000 1.129 209 F CB -0.116 38.941 39.000 0.095 0.000 1.864 209 F HN 0.777 nan 8.300 nan 0.000 0.569 210 N N -1.621 117.047 118.700 -0.052 0.000 2.928 210 N HA 0.259 4.999 4.740 -0.000 0.000 0.247 210 N C -0.717 174.853 175.510 0.099 0.000 1.141 210 N CA -0.951 51.997 53.050 -0.170 0.000 0.977 210 N CB 1.508 39.981 38.487 -0.023 0.000 1.663 210 N HN 0.744 nan 8.380 nan 0.000 0.509 211 R N 2.298 122.841 120.500 0.072 0.000 1.006 211 R HA 0.519 4.859 4.340 -0.000 0.000 0.064 211 R C -0.220 176.134 176.300 0.090 0.000 0.561 211 R CA -0.226 55.972 56.100 0.164 0.000 2.109 211 R CB -0.678 29.677 30.300 0.092 0.000 0.629 211 R HN 0.823 nan 8.270 nan 0.000 0.779 212 N N -0.886 117.842 118.700 0.046 0.000 6.664 212 N HA -0.167 4.573 4.740 -0.000 0.000 0.415 212 N C -1.264 174.269 175.510 0.039 0.000 0.996 212 N CA 0.189 53.256 53.050 0.028 0.000 1.673 212 N CB -0.452 38.049 38.487 0.023 0.000 0.773 212 N HN 0.665 nan 8.380 nan 0.000 0.409 213 E N 1.074 121.290 120.200 0.026 0.000 3.102 213 E HA -0.053 4.297 4.350 -0.000 0.000 0.235 213 E C -0.041 176.580 176.600 0.035 0.000 0.995 213 E CA 0.954 57.369 56.400 0.025 0.000 0.950 213 E CB -0.782 28.928 29.700 0.018 0.000 0.905 213 E HN 0.589 nan 8.360 nan 0.000 0.553 214 C N 0.000 119.323 119.300 0.038 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.042 59.018 0.041 0.000 1.963 214 C CB 0.000 27.759 27.740 0.032 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568