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 2vdq_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHASQGIS SNIGWLQQKP GKSFMGLIYY DATA SEQUENCE GTNLVDGVPS RFSGSGSGAD YSLTISSLDS EDFADYYcVQ YAQLPYTFGG DATA SEQUENCE GTKLEIKRAD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.812 40.800 0.021 0.000 0.688 2 I N 1.083 121.649 120.570 -0.007 0.000 2.416 2 I HA 0.156 4.326 4.170 -0.000 0.000 0.288 2 I C 0.032 176.137 176.117 -0.018 0.000 1.051 2 I CA -0.564 60.721 61.300 -0.025 0.000 1.375 2 I CB 0.602 38.568 38.000 -0.057 0.000 1.407 2 I HN 0.142 nan 8.210 nan 0.000 0.516 3 L N 8.591 129.809 121.223 -0.007 0.000 2.276 3 L HA 0.384 4.724 4.340 -0.000 0.000 0.286 3 L C -0.347 176.527 176.870 0.006 0.000 1.061 3 L CA 0.055 54.905 54.840 0.017 0.000 0.807 3 L CB 0.753 42.837 42.059 0.041 0.000 1.177 3 L HN 0.462 nan 8.230 nan 0.000 0.429 4 M N 4.672 124.282 119.600 0.016 0.000 2.047 4 M HA 0.301 4.781 4.480 -0.000 0.000 0.342 4 M C -0.366 175.978 176.300 0.074 0.000 1.058 4 M CA -0.135 55.173 55.300 0.012 0.000 0.991 4 M CB 0.711 33.294 32.600 -0.030 0.000 1.474 4 M HN 0.509 nan 8.290 nan 0.000 0.419 5 T N 3.388 118.009 114.554 0.111 0.000 2.733 5 T HA 0.353 4.703 4.350 -0.000 0.000 0.294 5 T C 0.035 174.821 174.700 0.143 0.000 0.956 5 T CA -0.336 61.844 62.100 0.133 0.000 0.987 5 T CB 1.258 70.220 68.868 0.158 0.000 0.920 5 T HN 0.527 nan 8.240 nan 0.000 0.470 6 Q N 1.982 121.862 119.800 0.133 0.000 2.235 6 Q HA 0.641 4.981 4.340 -0.000 0.000 0.256 6 Q C -1.035 175.041 176.000 0.126 0.000 0.951 6 Q CA -0.521 55.375 55.803 0.155 0.000 0.890 6 Q CB 1.041 29.878 28.738 0.165 0.000 1.279 6 Q HN 0.624 nan 8.270 nan 0.000 0.444 7 S N 3.424 119.204 115.700 0.132 0.000 2.536 7 S HA 0.541 5.011 4.470 -0.000 0.000 0.271 7 S C -2.676 171.968 174.600 0.072 0.000 1.134 7 S CA -0.912 57.340 58.200 0.086 0.000 0.897 7 S CB 1.936 65.176 63.200 0.067 0.000 1.094 7 S HN 0.556 nan 8.310 nan 0.000 0.473 8 P HA 0.278 nan 4.420 nan 0.000 0.277 8 P C 0.531 177.857 177.300 0.044 0.000 1.271 8 P CA -0.514 62.608 63.100 0.038 0.000 0.795 8 P CB 0.571 32.285 31.700 0.024 0.000 1.101 9 S N -1.248 114.472 115.700 0.034 0.000 2.436 9 S HA 0.053 4.523 4.470 -0.000 0.000 0.228 9 S C 0.879 175.497 174.600 0.029 0.000 1.014 9 S CA 0.548 58.766 58.200 0.030 0.000 0.950 9 S CB -0.699 62.514 63.200 0.022 0.000 0.784 9 S HN 0.754 nan 8.310 nan 0.000 0.504 10 S N 0.715 116.434 115.700 0.032 0.000 2.570 10 S HA 0.732 5.202 4.470 -0.000 0.000 0.270 10 S C -0.943 173.688 174.600 0.052 0.000 1.149 10 S CA -1.147 57.082 58.200 0.049 0.000 0.837 10 S CB 1.588 64.815 63.200 0.045 0.000 1.124 10 S HN 0.612 nan 8.310 nan 0.000 0.465 11 M N 0.364 120.011 119.600 0.077 0.000 2.433 11 M HA 0.685 5.165 4.480 -0.000 0.000 0.290 11 M C -1.504 174.878 176.300 0.137 0.000 1.173 11 M CA -0.639 54.708 55.300 0.079 0.000 0.905 11 M CB 2.263 34.890 32.600 0.046 0.000 1.692 11 M HN 0.407 nan 8.290 nan 0.000 0.462 12 S N 2.704 118.492 115.700 0.148 0.000 2.423 12 S HA 0.679 5.149 4.470 -0.000 0.000 0.317 12 S C -0.091 174.625 174.600 0.193 0.000 1.065 12 S CA -0.701 57.630 58.200 0.217 0.000 1.111 12 S CB 0.741 64.092 63.200 0.252 0.000 0.968 12 S HN 0.610 nan 8.310 nan 0.000 0.474 13 V N 0.931 120.999 119.914 0.255 0.000 3.156 13 V HA 0.857 4.977 4.120 -0.000 0.000 0.311 13 V C -0.153 176.126 176.094 0.307 0.000 1.208 13 V CA -0.897 61.528 62.300 0.208 0.000 1.063 13 V CB 1.782 33.667 31.823 0.103 0.000 1.098 13 V HN 0.587 nan 8.190 nan 0.000 0.452 14 S N 0.266 116.100 115.700 0.224 0.000 2.677 14 S HA 0.740 5.210 4.470 -0.000 0.000 0.304 14 S C -0.498 174.252 174.600 0.250 0.000 1.108 14 S CA -0.781 57.551 58.200 0.220 0.000 0.944 14 S CB 1.549 64.805 63.200 0.094 0.000 1.127 14 S HN 0.740 nan 8.310 nan 0.000 0.511 15 L N 1.800 123.157 121.223 0.224 0.000 2.490 15 L HA 0.345 4.685 4.340 -0.000 0.000 0.274 15 L C 1.535 178.446 176.870 0.067 0.000 1.201 15 L CA 0.864 55.804 54.840 0.168 0.000 0.869 15 L CB -0.218 41.914 42.059 0.122 0.000 1.123 15 L HN 1.125 nan 8.230 nan 0.000 0.484 16 G N 1.469 110.283 108.800 0.024 0.000 2.225 16 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 16 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 16 G C 0.147 175.026 174.900 -0.035 0.000 0.988 16 G CA -0.089 45.004 45.100 -0.012 0.000 0.625 16 G HN 0.619 nan 8.290 nan 0.000 0.527 17 D N 1.006 121.387 120.400 -0.032 0.000 2.368 17 D HA 0.501 5.141 4.640 -0.000 0.000 0.240 17 D C 0.546 176.785 176.300 -0.102 0.000 1.169 17 D CA 0.829 54.797 54.000 -0.053 0.000 0.906 17 D CB 0.720 41.497 40.800 -0.038 0.000 1.187 17 D HN 0.095 nan 8.370 nan 0.000 0.435 18 T N 0.583 115.076 114.554 -0.101 0.000 2.779 18 T HA 0.536 4.886 4.350 -0.000 0.000 0.280 18 T C -0.211 174.407 174.700 -0.137 0.000 0.987 18 T CA -0.712 61.307 62.100 -0.135 0.000 0.966 18 T CB 0.908 69.708 68.868 -0.113 0.000 0.933 18 T HN 0.234 nan 8.240 nan 0.000 0.442 19 V N 0.679 120.483 119.914 -0.183 0.000 3.040 19 V HA 0.946 5.066 4.120 -0.000 0.000 0.312 19 V C -0.511 175.460 176.094 -0.204 0.000 1.115 19 V CA -0.779 61.416 62.300 -0.174 0.000 0.998 19 V CB 2.368 34.077 31.823 -0.190 0.000 1.042 19 V HN 0.733 nan 8.190 nan 0.000 0.433 20 S N 2.630 118.229 115.700 -0.169 0.000 2.521 20 S HA 0.766 5.236 4.470 -0.000 0.000 0.295 20 S C -0.663 173.840 174.600 -0.161 0.000 1.098 20 S CA -0.451 57.638 58.200 -0.185 0.000 0.999 20 S CB 1.375 64.496 63.200 -0.131 0.000 1.034 20 S HN 0.721 nan 8.310 nan 0.000 0.483 21 I N 2.987 123.425 120.570 -0.220 0.000 2.354 21 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 21 I C 0.573 176.685 176.117 -0.008 0.000 0.989 21 I CA -0.391 60.841 61.300 -0.112 0.000 1.188 21 I CB 1.899 39.810 38.000 -0.148 0.000 1.342 21 I HN 0.620 nan 8.210 nan 0.000 0.457 22 T N 2.268 116.901 114.554 0.132 0.000 2.945 22 T HA 0.581 4.931 4.350 -0.000 0.000 0.286 22 T C -0.705 174.213 174.700 0.363 0.000 1.025 22 T CA -0.716 61.525 62.100 0.235 0.000 1.039 22 T CB 1.811 70.760 68.868 0.135 0.000 1.068 22 T HN 0.662 nan 8.240 nan 0.000 0.497 23 c N 2.573 121.410 118.600 0.395 0.000 2.481 23 c HA 0.689 5.259 4.570 -0.000 0.000 0.324 23 c C -1.088 173.157 174.090 0.258 0.000 1.170 23 c CA -0.566 55.936 56.329 0.287 0.000 1.361 23 c CB -0.083 42.520 42.510 0.154 0.000 1.977 23 c HN 1.200 nan 8.230 nan 0.000 0.459 24 H N 3.622 122.756 119.070 0.106 0.000 2.551 24 H HA 0.692 5.248 4.556 -0.000 0.000 0.321 24 H C -0.031 175.331 175.328 0.057 0.000 1.028 24 H CA 0.380 56.474 56.048 0.077 0.000 1.215 24 H CB 1.430 31.222 29.762 0.049 0.000 1.414 24 H HN 0.958 nan 8.280 nan 0.000 0.480 25 A N 2.937 125.521 122.820 -0.393 0.000 2.302 25 A HA 0.315 4.635 4.320 -0.000 0.000 0.285 25 A C 1.201 178.493 177.584 -0.487 0.000 1.105 25 A CA -0.033 51.820 52.037 -0.307 0.000 0.816 25 A CB 0.271 19.173 19.000 -0.164 0.000 1.067 25 A HN 0.953 nan 8.150 nan 0.000 0.489 26 S N 0.289 115.866 115.700 -0.205 0.000 2.561 26 S HA 0.076 4.546 4.470 -0.000 0.000 0.225 26 S C 0.538 175.091 174.600 -0.079 0.000 0.977 26 S CA 0.766 58.909 58.200 -0.094 0.000 0.926 26 S CB -0.515 62.679 63.200 -0.009 0.000 0.769 26 S HN 0.930 nan 8.310 nan 0.000 0.533 27 Q N -0.964 118.773 119.800 -0.106 0.000 2.648 27 Q HA 0.605 4.945 4.340 -0.000 0.000 0.300 27 Q C -0.323 175.635 176.000 -0.070 0.000 0.954 27 Q CA -1.123 54.639 55.803 -0.068 0.000 0.757 27 Q CB 0.532 29.248 28.738 -0.036 0.000 1.482 27 Q HN 0.109 nan 8.270 nan 0.000 0.437 28 G N 0.947 109.725 108.800 -0.037 0.000 2.340 28 G HA2 0.385 4.345 3.960 -0.000 0.000 0.245 28 G HA3 0.385 4.345 3.960 -0.000 0.000 0.245 28 G C 0.458 175.349 174.900 -0.015 0.000 1.294 28 G CA -0.308 44.785 45.100 -0.012 0.000 0.896 28 G HN 0.687 nan 8.290 nan 0.000 0.522 29 I N -0.003 120.570 120.570 0.005 0.000 3.966 29 I HA 0.221 4.391 4.170 -0.000 0.000 0.324 29 I C 1.041 177.118 176.117 -0.066 0.000 1.517 29 I CA 0.086 61.344 61.300 -0.070 0.000 1.117 29 I CB 0.250 38.143 38.000 -0.179 0.000 1.190 29 I HN 0.517 nan 8.210 nan 0.000 0.466 30 S N 0.431 116.148 115.700 0.029 0.000 3.268 30 S HA -0.304 4.166 4.470 -0.000 0.000 0.347 30 S C 0.707 175.275 174.600 -0.054 0.000 0.925 30 S CA 0.643 58.864 58.200 0.035 0.000 1.286 30 S CB -2.454 60.771 63.200 0.041 0.000 0.890 30 S HN 0.980 nan 8.310 nan 0.000 0.495 31 S N -1.221 114.402 115.700 -0.127 0.000 3.127 31 S HA -0.199 4.271 4.470 -0.000 0.000 0.281 31 S C 0.219 174.500 174.600 -0.532 0.000 1.293 31 S CA 0.922 58.862 58.200 -0.432 0.000 1.156 31 S CB -1.641 61.221 63.200 -0.564 0.000 1.389 31 S HN 0.939 nan 8.310 nan 0.000 0.672 32 N N 1.315 119.758 118.700 -0.429 0.000 3.178 32 N HA 0.401 5.141 4.740 -0.000 0.000 0.300 32 N C -0.422 174.387 175.510 -1.168 0.000 1.242 32 N CA 0.361 53.036 53.050 -0.626 0.000 1.192 32 N CB 0.080 38.315 38.487 -0.420 0.000 1.463 32 N HN 0.673 nan 8.380 nan 0.000 0.539 33 I N -0.728 119.267 120.570 -0.958 0.000 2.619 33 I HA 0.533 4.703 4.170 -0.000 0.000 0.292 33 I C -0.444 175.407 176.117 -0.442 0.000 1.100 33 I CA -0.786 60.012 61.300 -0.837 0.000 1.043 33 I CB 1.886 39.331 38.000 -0.926 0.000 1.239 33 I HN 0.138 nan 8.210 nan 0.000 0.420 34 G N 5.075 113.697 108.800 -0.298 0.000 2.453 34 G HA2 0.581 4.541 3.960 -0.000 0.000 0.323 34 G HA3 0.581 4.541 3.960 -0.000 0.000 0.323 34 G C -2.358 172.419 174.900 -0.206 0.000 1.198 34 G CA -0.499 44.593 45.100 -0.014 0.000 0.959 34 G HN 0.607 nan 8.290 nan 0.000 0.482 35 W N 0.357 121.747 121.300 0.149 0.000 2.702 35 W HA 0.686 5.346 4.660 -0.000 0.000 0.331 35 W C -0.411 176.250 176.519 0.235 0.000 1.049 35 W CA -0.657 56.804 57.345 0.194 0.000 1.230 35 W CB 2.149 31.710 29.460 0.169 0.000 1.408 35 W HN 0.199 nan 8.180 nan 0.000 0.492 36 L N 2.138 123.701 121.223 0.565 0.000 2.354 36 L HA 0.575 4.915 4.340 -0.000 0.000 0.264 36 L C -0.393 176.772 176.870 0.491 0.000 1.008 36 L CA -1.181 53.951 54.840 0.487 0.000 0.819 36 L CB 2.183 44.547 42.059 0.508 0.000 1.339 36 L HN 0.360 nan 8.230 nan 0.000 0.420 37 Q N 2.244 122.218 119.800 0.290 0.000 2.356 37 Q HA 0.409 4.749 4.340 -0.000 0.000 0.270 37 Q C -1.586 174.341 176.000 -0.123 0.000 1.058 37 Q CA -0.650 55.128 55.803 -0.042 0.000 0.802 37 Q CB 2.555 31.214 28.738 -0.130 0.000 1.303 37 Q HN 0.626 nan 8.270 nan 0.000 0.444 38 Q N 3.800 123.418 119.800 -0.302 0.000 2.347 38 Q HA 0.355 4.695 4.340 -0.000 0.000 0.265 38 Q C -1.347 174.477 176.000 -0.295 0.000 1.024 38 Q CA -0.511 55.014 55.803 -0.465 0.000 0.731 38 Q CB 1.318 29.537 28.738 -0.865 0.000 1.245 38 Q HN 0.476 nan 8.270 nan 0.000 0.472 39 K N 3.579 123.851 120.400 -0.212 0.000 2.168 39 K HA 0.299 4.619 4.320 -0.000 0.000 0.258 39 K C -2.371 174.172 176.600 -0.095 0.000 1.010 39 K CA -1.743 54.474 56.287 -0.117 0.000 0.929 39 K CB 0.281 32.744 32.500 -0.062 0.000 0.998 39 K HN 0.447 nan 8.250 nan 0.000 0.479 40 P HA -0.096 nan 4.420 nan 0.000 0.256 40 P C 0.429 177.709 177.300 -0.033 0.000 1.173 40 P CA 1.111 64.197 63.100 -0.024 0.000 0.768 40 P CB 0.148 31.850 31.700 0.003 0.000 0.758 41 G N 1.597 110.374 108.800 -0.038 0.000 2.189 41 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.267 41 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.267 41 G C 0.339 175.209 174.900 -0.049 0.000 0.975 41 G CA 0.361 45.442 45.100 -0.033 0.000 0.644 41 G HN 0.490 nan 8.290 nan 0.000 0.537 42 K N 0.149 120.499 120.400 -0.082 0.000 2.210 42 K HA 0.803 5.123 4.320 -0.000 0.000 0.236 42 K C 0.927 177.439 176.600 -0.146 0.000 1.016 42 K CA 0.016 56.249 56.287 -0.090 0.000 0.913 42 K CB 1.236 33.684 32.500 -0.086 0.000 1.141 42 K HN 0.157 nan 8.250 nan 0.000 0.462 43 S N -0.447 115.192 115.700 -0.103 0.000 2.546 43 S HA 0.460 4.930 4.470 -0.000 0.000 0.265 43 S C -0.519 173.961 174.600 -0.201 0.000 1.190 43 S CA -0.454 57.696 58.200 -0.084 0.000 1.014 43 S CB 0.053 63.277 63.200 0.041 0.000 1.087 43 S HN 0.253 nan 8.310 nan 0.000 0.525 44 F N 1.069 121.006 119.950 -0.021 0.000 2.399 44 F HA 0.569 5.096 4.527 -0.000 0.000 0.328 44 F C 0.550 176.352 175.800 0.003 0.000 1.084 44 F CA -0.508 57.487 58.000 -0.010 0.000 1.053 44 F CB 1.332 40.322 39.000 -0.017 0.000 1.209 44 F HN 0.247 nan 8.300 nan 0.000 0.502 45 M N 1.787 121.499 119.600 0.186 0.000 2.395 45 M HA 0.354 4.834 4.480 -0.000 0.000 0.307 45 M C -0.046 176.349 176.300 0.157 0.000 1.091 45 M CA -0.624 54.748 55.300 0.122 0.000 0.919 45 M CB 1.713 34.337 32.600 0.040 0.000 1.662 45 M HN 0.686 nan 8.290 nan 0.000 0.440 46 G N 2.408 111.290 108.800 0.136 0.000 2.403 46 G HA2 0.509 4.469 3.960 -0.000 0.000 0.259 46 G HA3 0.509 4.469 3.960 -0.000 0.000 0.259 46 G C 0.460 175.433 174.900 0.122 0.000 1.244 46 G CA -0.375 44.819 45.100 0.157 0.000 0.849 46 G HN 0.790 nan 8.290 nan 0.000 0.532 47 L N 1.906 123.223 121.223 0.157 0.000 2.435 47 L HA 0.376 4.716 4.340 -0.000 0.000 0.195 47 L C 0.427 177.390 176.870 0.155 0.000 1.072 47 L CA 0.368 55.247 54.840 0.065 0.000 0.833 47 L CB 0.005 42.079 42.059 0.025 0.000 1.081 47 L HN 0.318 nan 8.230 nan 0.000 0.485 48 I N -0.297 120.436 120.570 0.271 0.000 2.608 48 I HA 0.283 4.453 4.170 -0.000 0.000 0.295 48 I C -1.088 175.229 176.117 0.333 0.000 1.049 48 I CA -0.635 60.822 61.300 0.263 0.000 1.063 48 I CB 1.851 40.051 38.000 0.333 0.000 1.248 48 I HN 0.024 nan 8.210 nan 0.000 0.424 49 Y N 3.203 123.622 120.300 0.198 0.000 2.524 49 Y HA 0.519 5.069 4.550 -0.000 0.000 0.344 49 Y C 0.017 176.086 175.900 0.281 0.000 1.012 49 Y CA -1.775 56.464 58.100 0.232 0.000 1.068 49 Y CB 0.523 39.091 38.460 0.180 0.000 1.249 49 Y HN 0.535 nan 8.280 nan 0.000 0.468 50 Y N 2.485 122.932 120.300 0.245 0.000 3.108 50 Y HA -0.147 4.402 4.550 -0.000 0.000 0.208 50 Y C 1.174 177.048 175.900 -0.045 0.000 1.245 50 Y CA 1.944 60.088 58.100 0.074 0.000 1.171 50 Y CB -1.028 37.522 38.460 0.150 0.000 1.331 50 Y HN 1.615 nan 8.280 nan 0.000 0.534 51 G N -0.916 107.796 108.800 -0.147 0.000 2.812 51 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.219 51 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.219 51 G C 0.994 175.903 174.900 0.016 0.000 1.275 51 G CA 1.091 46.111 45.100 -0.133 0.000 0.769 51 G HN 1.585 nan 8.290 nan 0.000 0.527 52 T N -2.301 112.217 114.554 -0.060 0.000 3.080 52 T HA 0.306 4.656 4.350 -0.000 0.000 0.280 52 T C 0.276 174.922 174.700 -0.090 0.000 0.926 52 T CA 0.499 62.577 62.100 -0.037 0.000 0.883 52 T CB 0.191 69.035 68.868 -0.041 0.000 1.194 52 T HN 0.411 nan 8.240 nan 0.000 0.541 53 N N 2.466 121.024 118.700 -0.235 0.000 2.422 53 N HA 0.352 5.091 4.740 -0.000 0.000 0.264 53 N C -0.912 174.410 175.510 -0.314 0.000 1.063 53 N CA -0.408 52.400 53.050 -0.404 0.000 0.959 53 N CB 1.346 39.275 38.487 -0.929 0.000 1.087 53 N HN 0.154 nan 8.380 nan 0.000 0.483 54 L N 2.632 123.807 121.223 -0.080 0.000 2.462 54 L HA 0.069 4.409 4.340 -0.000 0.000 0.272 54 L C 0.486 177.464 176.870 0.180 0.000 1.166 54 L CA 0.053 54.925 54.840 0.054 0.000 0.880 54 L CB 0.504 42.607 42.059 0.073 0.000 1.142 54 L HN 0.233 nan 8.230 nan 0.000 0.473 55 V N 3.344 123.413 119.914 0.258 0.000 2.788 55 V HA -0.075 4.045 4.120 -0.000 0.000 0.307 55 V C 0.284 176.475 176.094 0.162 0.000 1.069 55 V CA -0.489 61.978 62.300 0.279 0.000 1.173 55 V CB 0.185 32.123 31.823 0.193 0.000 0.925 55 V HN 0.655 nan 8.190 nan 0.000 0.492 56 D N 3.183 123.666 120.400 0.137 0.000 2.533 56 D HA 0.329 4.969 4.640 -0.000 0.000 0.236 56 D C 1.163 177.504 176.300 0.068 0.000 1.137 56 D CA 1.588 55.643 54.000 0.092 0.000 0.867 56 D CB 0.721 41.561 40.800 0.066 0.000 1.170 56 D HN 0.957 nan 8.370 nan 0.000 0.474 57 G N 0.993 109.830 108.800 0.062 0.000 2.241 57 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 57 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 57 G C 0.442 175.374 174.900 0.053 0.000 0.998 57 G CA 0.134 45.265 45.100 0.052 0.000 0.621 57 G HN 0.554 nan 8.290 nan 0.000 0.519 58 V N 3.369 123.313 119.914 0.050 0.000 2.655 58 V HA 0.367 4.487 4.120 -0.000 0.000 0.300 58 V C -1.027 175.131 176.094 0.107 0.000 1.044 58 V CA -0.645 61.673 62.300 0.031 0.000 1.095 58 V CB 0.936 32.746 31.823 -0.020 0.000 0.952 58 V HN 0.253 nan 8.190 nan 0.000 0.485 59 P HA 0.097 nan 4.420 nan 0.000 0.269 59 P C 0.802 178.254 177.300 0.253 0.000 1.209 59 P CA -0.097 63.143 63.100 0.233 0.000 0.776 59 P CB 0.512 32.396 31.700 0.307 0.000 0.876 60 S N 2.703 118.485 115.700 0.138 0.000 2.469 60 S HA -0.195 4.275 4.470 -0.000 0.000 0.238 60 S C 1.509 176.141 174.600 0.053 0.000 0.998 60 S CA 0.599 58.854 58.200 0.091 0.000 0.957 60 S CB -0.730 62.499 63.200 0.048 0.000 0.764 60 S HN 0.568 nan 8.310 nan 0.000 0.514 61 R N -0.092 120.415 120.500 0.012 0.000 2.237 61 R HA 0.113 4.453 4.340 -0.000 0.000 0.219 61 R C -0.394 175.732 176.300 -0.290 0.000 1.080 61 R CA 0.382 56.387 56.100 -0.158 0.000 0.995 61 R CB -0.660 29.492 30.300 -0.248 0.000 0.875 61 R HN 0.416 nan 8.270 nan 0.000 0.462 62 F N 1.984 121.903 119.950 -0.052 0.000 2.410 62 F HA 0.293 4.820 4.527 -0.000 0.000 0.348 62 F C 0.475 176.226 175.800 -0.082 0.000 1.106 62 F CA -0.338 57.613 58.000 -0.081 0.000 1.163 62 F CB 1.576 40.553 39.000 -0.037 0.000 1.129 62 F HN 0.071 nan 8.300 nan 0.000 0.516 63 S N 1.265 116.978 115.700 0.022 0.000 2.541 63 S HA 0.870 5.340 4.470 -0.000 0.000 0.271 63 S C -0.682 173.871 174.600 -0.079 0.000 1.133 63 S CA -0.878 57.312 58.200 -0.017 0.000 0.876 63 S CB 1.605 64.780 63.200 -0.043 0.000 1.105 63 S HN 0.913 nan 8.310 nan 0.000 0.470 64 G N 0.586 109.365 108.800 -0.035 0.000 2.432 64 G HA2 0.746 4.706 3.960 -0.000 0.000 0.331 64 G HA3 0.746 4.706 3.960 -0.000 0.000 0.331 64 G C -0.550 174.368 174.900 0.030 0.000 1.170 64 G CA -0.481 44.612 45.100 -0.011 0.000 0.943 64 G HN 1.624 nan 8.290 nan 0.000 0.483 65 S N -0.778 114.974 115.700 0.086 0.000 2.625 65 S HA 0.955 5.425 4.470 -0.000 0.000 0.271 65 S C -0.125 174.567 174.600 0.153 0.000 1.161 65 S CA 0.026 58.273 58.200 0.077 0.000 0.820 65 S CB 1.704 64.908 63.200 0.005 0.000 1.137 65 S HN 2.575 nan 8.310 nan 0.000 0.470 66 G N 0.044 108.866 108.800 0.036 0.000 2.354 66 G HA2 0.485 4.445 3.960 -0.000 0.000 0.582 66 G HA3 0.485 4.445 3.960 -0.000 0.000 0.582 66 G C -0.625 174.116 174.900 -0.264 0.000 1.316 66 G CA 0.205 45.191 45.100 -0.189 0.000 0.995 66 G HN 2.393 nan 8.290 nan 0.000 0.573 67 S N -1.811 113.511 115.700 -0.630 0.000 2.636 67 S HA 0.927 5.397 4.470 -0.000 0.000 0.266 67 S C 1.192 175.534 174.600 -0.430 0.000 1.147 67 S CA 0.681 58.675 58.200 -0.343 0.000 0.815 67 S CB 1.116 64.235 63.200 -0.135 0.000 1.119 67 S HN 3.034 nan 8.310 nan 0.000 0.470 68 G N 1.605 110.334 108.800 -0.118 0.000 2.646 68 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.324 68 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.324 68 G C 0.905 175.792 174.900 -0.022 0.000 1.195 68 G CA 1.401 46.461 45.100 -0.067 0.000 0.976 68 G HN 2.153 nan 8.290 nan 0.000 0.546 69 A N -0.258 122.498 122.820 -0.107 0.000 2.431 69 A HA 0.522 4.841 4.320 -0.000 0.000 0.239 69 A C 0.340 177.859 177.584 -0.108 0.000 1.230 69 A CA 1.010 53.004 52.037 -0.073 0.000 0.928 69 A CB 0.400 19.299 19.000 -0.168 0.000 1.006 69 A HN 0.507 nan 8.150 nan 0.000 0.520 70 D N -0.551 119.631 120.400 -0.364 0.000 2.593 70 D HA 0.531 5.171 4.640 -0.000 0.000 0.251 70 D C -1.652 174.292 176.300 -0.593 0.000 1.140 70 D CA 0.115 53.970 54.000 -0.241 0.000 0.855 70 D CB 1.402 42.156 40.800 -0.077 0.000 1.267 70 D HN 0.233 nan 8.370 nan 0.000 0.532 71 Y N -0.079 120.285 120.300 0.107 0.000 2.605 71 Y HA 0.494 5.044 4.550 -0.000 0.000 0.343 71 Y C 0.159 176.231 175.900 0.287 0.000 1.036 71 Y CA -0.707 57.501 58.100 0.180 0.000 1.065 71 Y CB 2.309 40.888 38.460 0.198 0.000 1.288 71 Y HN 0.102 nan 8.280 nan 0.000 0.481 72 S N 1.489 117.417 115.700 0.381 0.000 2.546 72 S HA 0.586 5.056 4.470 -0.000 0.000 0.274 72 S C -1.994 172.461 174.600 -0.240 0.000 1.121 72 S CA -0.629 57.632 58.200 0.102 0.000 0.887 72 S CB 2.029 65.224 63.200 -0.009 0.000 1.094 72 S HN 0.506 nan 8.310 nan 0.000 0.474 73 L N 2.512 123.255 121.223 -0.799 0.000 2.313 73 L HA 0.707 5.047 4.340 -0.000 0.000 0.283 73 L C -0.585 175.971 176.870 -0.523 0.000 1.013 73 L CA 0.382 54.647 54.840 -0.958 0.000 0.816 73 L CB 1.437 42.500 42.059 -1.660 0.000 1.236 73 L HN 0.639 nan 8.230 nan 0.000 0.419 74 T N 6.332 120.673 114.554 -0.354 0.000 2.823 74 T HA 0.612 4.962 4.350 -0.000 0.000 0.279 74 T C -0.266 174.242 174.700 -0.320 0.000 0.998 74 T CA -0.170 61.758 62.100 -0.288 0.000 0.994 74 T CB 0.962 69.710 68.868 -0.200 0.000 0.960 74 T HN 0.427 nan 8.240 nan 0.000 0.448 75 I N 2.477 122.818 120.570 -0.383 0.000 2.382 75 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 75 I C 0.117 176.011 176.117 -0.371 0.000 1.002 75 I CA -0.637 60.353 61.300 -0.517 0.000 1.135 75 I CB 1.586 39.200 38.000 -0.643 0.000 1.288 75 I HN 0.475 nan 8.210 nan 0.000 0.448 76 S N 3.904 119.407 115.700 -0.328 0.000 2.438 76 S HA 0.269 4.739 4.470 -0.000 0.000 0.293 76 S C 0.235 174.713 174.600 -0.203 0.000 1.141 76 S CA -0.288 57.782 58.200 -0.218 0.000 1.080 76 S CB 1.087 64.191 63.200 -0.161 0.000 0.978 76 S HN 0.732 nan 8.310 nan 0.000 0.479 77 S N 2.881 118.486 115.700 -0.159 0.000 3.734 77 S HA -0.144 4.326 4.470 -0.000 0.000 0.531 77 S C -0.039 174.477 174.600 -0.140 0.000 0.757 77 S CA -0.327 57.801 58.200 -0.119 0.000 1.388 77 S CB -1.324 61.823 63.200 -0.088 0.000 0.878 77 S HN 0.673 nan 8.310 nan 0.000 0.735 78 L N 3.945 125.079 121.223 -0.148 0.000 2.499 78 L HA 0.173 4.513 4.340 -0.000 0.000 0.273 78 L C 1.023 177.858 176.870 -0.058 0.000 1.195 78 L CA 0.337 55.070 54.840 -0.178 0.000 0.882 78 L CB 0.322 42.230 42.059 -0.252 0.000 1.133 78 L HN 0.588 nan 8.230 nan 0.000 0.483 79 D N 1.518 121.893 120.400 -0.043 0.000 2.294 79 D HA 0.097 4.737 4.640 -0.000 0.000 0.250 79 D C 0.727 177.128 176.300 0.170 0.000 1.058 79 D CA -0.396 53.638 54.000 0.058 0.000 0.950 79 D CB 1.791 42.623 40.800 0.054 0.000 1.158 79 D HN 0.490 nan 8.370 nan 0.000 0.453 80 S N 1.531 117.362 115.700 0.218 0.000 2.419 80 S HA -0.193 4.277 4.470 -0.000 0.000 0.235 80 S C 1.437 176.229 174.600 0.320 0.000 1.019 80 S CA 0.933 59.322 58.200 0.315 0.000 0.982 80 S CB -0.054 63.232 63.200 0.143 0.000 0.789 80 S HN 0.551 nan 8.310 nan 0.000 0.490 81 E N 1.175 121.497 120.200 0.203 0.000 2.418 81 E HA -0.076 4.273 4.350 -0.000 0.000 0.197 81 E C 0.680 177.401 176.600 0.201 0.000 1.026 81 E CA 0.620 57.124 56.400 0.174 0.000 0.862 81 E CB -0.025 29.756 29.700 0.135 0.000 0.799 81 E HN 0.317 nan 8.360 nan 0.000 0.518 82 D N -0.740 119.772 120.400 0.186 0.000 2.349 82 D HA -0.032 4.608 4.640 -0.000 0.000 0.215 82 D C -0.441 175.906 176.300 0.078 0.000 1.016 82 D CA 0.165 54.261 54.000 0.160 0.000 0.870 82 D CB -0.043 40.742 40.800 -0.026 0.000 0.917 82 D HN 0.160 nan 8.370 nan 0.000 0.524 83 F N 1.486 121.528 119.950 0.154 0.000 2.468 83 F HA 0.399 4.926 4.527 -0.000 0.000 0.356 83 F C 0.906 176.762 175.800 0.094 0.000 1.167 83 F CA -0.240 57.840 58.000 0.135 0.000 1.135 83 F CB 0.297 39.345 39.000 0.081 0.000 1.197 83 F HN -0.171 nan 8.300 nan 0.000 0.569 84 A N 2.095 125.027 122.820 0.186 0.000 2.493 84 A HA 0.614 4.934 4.320 -0.000 0.000 0.300 84 A C -1.527 175.993 177.584 -0.108 0.000 1.152 84 A CA -1.027 50.991 52.037 -0.032 0.000 0.643 84 A CB 0.947 19.812 19.000 -0.226 0.000 1.316 84 A HN 0.294 nan 8.150 nan 0.000 0.469 85 D N -0.184 120.073 120.400 -0.238 0.000 2.193 85 D HA 0.638 5.278 4.640 -0.000 0.000 0.249 85 D C -1.477 174.575 176.300 -0.414 0.000 1.034 85 D CA 0.764 54.651 54.000 -0.189 0.000 0.902 85 D CB 0.921 41.691 40.800 -0.049 0.000 1.182 85 D HN 0.342 nan 8.370 nan 0.000 0.436 86 Y N 0.499 120.770 120.300 -0.050 0.000 2.442 86 Y HA 0.443 4.993 4.550 -0.000 0.000 0.344 86 Y C -0.721 175.186 175.900 0.013 0.000 0.976 86 Y CA -0.900 57.279 58.100 0.131 0.000 1.040 86 Y CB 1.526 40.089 38.460 0.171 0.000 1.228 86 Y HN 0.245 nan 8.280 nan 0.000 0.451 87 Y N 0.931 121.540 120.300 0.515 0.000 2.512 87 Y HA 0.573 5.123 4.550 -0.000 0.000 0.348 87 Y C -0.158 175.915 175.900 0.288 0.000 0.990 87 Y CA -1.410 56.928 58.100 0.396 0.000 1.033 87 Y CB 1.559 40.228 38.460 0.348 0.000 1.259 87 Y HN 0.746 nan 8.280 nan 0.000 0.461 88 c N 1.030 119.702 118.600 0.119 0.000 2.364 88 c HA 0.886 5.456 4.570 -0.000 0.000 0.356 88 c C -0.141 173.853 174.090 -0.160 0.000 1.201 88 c CA -1.047 55.021 56.329 -0.436 0.000 2.227 88 c CB 0.849 42.788 42.510 -0.951 0.000 2.387 88 c HN 0.720 nan 8.230 nan 0.000 0.546 89 V N 3.429 123.140 119.914 -0.338 0.000 2.760 89 V HA 0.657 4.777 4.120 -0.000 0.000 0.309 89 V C -0.860 174.926 176.094 -0.513 0.000 1.077 89 V CA -0.069 61.943 62.300 -0.481 0.000 0.910 89 V CB 2.121 33.573 31.823 -0.618 0.000 1.008 89 V HN 1.176 nan 8.190 nan 0.000 0.424 90 Q N 5.299 124.784 119.800 -0.525 0.000 2.245 90 Q HA 0.561 4.901 4.340 -0.000 0.000 0.256 90 Q C -0.933 174.710 176.000 -0.595 0.000 0.942 90 Q CA -0.228 55.230 55.803 -0.574 0.000 0.896 90 Q CB 1.358 29.847 28.738 -0.415 0.000 1.272 90 Q HN 0.877 nan 8.270 nan 0.000 0.442 91 Y N -0.201 119.732 120.300 -0.611 0.000 2.696 91 Y HA 0.713 5.263 4.550 -0.000 0.000 0.255 91 Y C 1.020 176.747 175.900 -0.288 0.000 1.103 91 Y CA -0.519 57.097 58.100 -0.807 0.000 1.126 91 Y CB -0.280 37.401 38.460 -1.298 0.000 1.197 91 Y HN 0.696 nan 8.280 nan 0.000 0.574 92 A N 0.566 123.249 122.820 -0.227 0.000 1.877 92 A HA -0.034 4.285 4.320 -0.000 0.000 0.216 92 A C 1.005 178.596 177.584 0.011 0.000 1.186 92 A CA 1.329 53.309 52.037 -0.095 0.000 0.620 92 A CB -0.150 18.776 19.000 -0.124 0.000 0.822 92 A HN 0.596 nan 8.150 nan 0.000 0.443 93 Q N -1.225 118.593 119.800 0.029 0.000 2.423 93 Q HA 0.574 4.914 4.340 -0.000 0.000 0.278 93 Q C -1.846 174.261 176.000 0.178 0.000 1.097 93 Q CA -1.097 54.757 55.803 0.083 0.000 0.809 93 Q CB 1.919 30.677 28.738 0.034 0.000 1.391 93 Q HN 0.220 nan 8.270 nan 0.000 0.428 94 L N 2.992 124.301 121.223 0.143 0.000 2.326 94 L HA 0.385 4.725 4.340 -0.000 0.000 0.278 94 L C -1.901 174.996 176.870 0.046 0.000 1.092 94 L CA -1.514 53.378 54.840 0.087 0.000 0.810 94 L CB -0.202 41.849 42.059 -0.014 0.000 1.153 94 L HN 0.457 nan 8.230 nan 0.000 0.439 95 P HA 0.092 nan 4.420 nan 0.000 0.276 95 P C -0.894 176.490 177.300 0.139 0.000 1.230 95 P CA -0.435 62.686 63.100 0.035 0.000 0.776 95 P CB 0.284 31.998 31.700 0.023 0.000 0.888 96 Y N 1.405 121.664 120.300 -0.067 0.000 2.702 96 Y HA 0.152 4.702 4.550 -0.000 0.000 0.336 96 Y C 1.580 177.365 175.900 -0.191 0.000 1.235 96 Y CA 0.008 58.020 58.100 -0.148 0.000 1.492 96 Y CB -0.380 37.970 38.460 -0.183 0.000 1.308 96 Y HN 0.380 nan 8.280 nan 0.000 0.589 97 T N 0.591 115.055 114.554 -0.150 0.000 2.906 97 T HA 0.780 5.130 4.350 -0.000 0.000 0.295 97 T C -0.966 173.539 174.700 -0.325 0.000 1.061 97 T CA -0.905 61.121 62.100 -0.122 0.000 1.000 97 T CB 1.516 70.370 68.868 -0.025 0.000 1.103 97 T HN 0.174 nan 8.240 nan 0.000 0.486 98 F N 0.191 120.143 119.950 0.002 0.000 2.523 98 F HA 0.717 5.244 4.527 -0.000 0.000 0.329 98 F C 1.259 177.087 175.800 0.046 0.000 1.061 98 F CA -0.618 57.386 58.000 0.006 0.000 0.967 98 F CB 1.568 40.571 39.000 0.005 0.000 1.218 98 F HN 1.005 nan 8.300 nan 0.000 0.480 99 G N -0.063 108.902 108.800 0.275 0.000 2.634 99 G HA2 0.374 4.334 3.960 -0.000 0.000 0.255 99 G HA3 0.374 4.334 3.960 -0.000 0.000 0.255 99 G C 0.951 176.043 174.900 0.320 0.000 1.205 99 G CA -0.210 45.027 45.100 0.229 0.000 0.884 99 G HN 0.924 nan 8.290 nan 0.000 0.549 100 G N -1.185 107.748 108.800 0.221 0.000 2.484 100 G HA2 0.449 4.409 3.960 -0.000 0.000 0.218 100 G HA3 0.449 4.409 3.960 -0.000 0.000 0.218 100 G C 0.994 175.999 174.900 0.174 0.000 1.130 100 G CA 0.996 46.219 45.100 0.206 0.000 0.784 100 G HN 2.014 nan 8.290 nan 0.000 0.543 101 G N -2.143 106.678 108.800 0.035 0.000 2.650 101 G HA2 0.218 4.178 3.960 -0.000 0.000 0.686 101 G HA3 0.218 4.178 3.960 -0.000 0.000 0.686 101 G C -0.662 174.148 174.900 -0.151 0.000 1.205 101 G CA -0.380 44.477 45.100 -0.404 0.000 0.781 101 G HN 0.618 nan 8.290 nan 0.000 0.648 102 T N 1.521 115.999 114.554 -0.128 0.000 2.841 102 T HA 0.561 4.911 4.350 -0.000 0.000 0.285 102 T C 0.042 174.776 174.700 0.057 0.000 0.991 102 T CA -0.616 61.497 62.100 0.022 0.000 0.966 102 T CB 1.780 70.707 68.868 0.098 0.000 0.962 102 T HN 0.687 nan 8.240 nan 0.000 0.438 103 K N 3.438 123.877 120.400 0.065 0.000 2.234 103 K HA 0.445 4.765 4.320 -0.000 0.000 0.277 103 K C -0.909 175.787 176.600 0.159 0.000 1.038 103 K CA -0.785 55.567 56.287 0.108 0.000 0.888 103 K CB 0.453 33.007 32.500 0.090 0.000 1.091 103 K HN 0.279 nan 8.250 nan 0.000 0.467 104 L N 4.213 125.566 121.223 0.218 0.000 2.313 104 L HA 0.262 4.602 4.340 -0.000 0.000 0.282 104 L C -0.137 176.968 176.870 0.392 0.000 1.092 104 L CA 0.535 55.506 54.840 0.218 0.000 0.831 104 L CB 1.008 43.119 42.059 0.087 0.000 1.159 104 L HN 0.682 nan 8.230 nan 0.000 0.442 105 E N 2.605 123.052 120.200 0.412 0.000 2.299 105 E HA 0.527 4.877 4.350 -0.000 0.000 0.265 105 E C -0.864 175.987 176.600 0.417 0.000 0.911 105 E CA -0.835 55.815 56.400 0.417 0.000 0.789 105 E CB 2.143 32.039 29.700 0.326 0.000 1.246 105 E HN 0.372 nan 8.360 nan 0.000 0.427 106 I N 2.417 123.047 120.570 0.100 0.000 2.416 106 I HA 0.105 4.274 4.170 -0.000 0.000 0.288 106 I C 0.151 176.292 176.117 0.039 0.000 1.051 106 I CA -0.326 60.888 61.300 -0.143 0.000 1.375 106 I CB 0.460 38.186 38.000 -0.457 0.000 1.407 106 I HN 0.213 nan 8.210 nan 0.000 0.516 107 K N 7.830 128.267 120.400 0.061 0.000 2.298 107 K HA 0.388 4.708 4.320 -0.000 0.000 0.280 107 K C -0.378 176.105 176.600 -0.195 0.000 1.032 107 K CA -0.053 56.258 56.287 0.039 0.000 0.958 107 K CB 0.638 33.192 32.500 0.089 0.000 0.978 107 K HN 0.731 nan 8.250 nan 0.000 0.472 108 R N 1.842 122.053 120.500 -0.481 0.000 2.766 108 R HA 0.727 5.067 4.340 -0.000 0.000 0.270 108 R C -1.241 174.820 176.300 -0.400 0.000 1.035 108 R CA -1.075 54.729 56.100 -0.495 0.000 0.911 108 R CB 0.511 30.456 30.300 -0.592 0.000 1.243 108 R HN 0.476 nan 8.270 nan 0.000 0.460 109 A N 1.025 123.728 122.820 -0.194 0.000 2.445 109 A HA 0.241 4.561 4.320 -0.000 0.000 0.242 109 A C -0.621 177.017 177.584 0.089 0.000 1.075 109 A CA -0.203 51.821 52.037 -0.022 0.000 0.777 109 A CB -0.124 18.873 19.000 -0.005 0.000 1.013 109 A HN 0.659 nan 8.150 nan 0.000 0.493 110 D N 0.307 120.842 120.400 0.224 0.000 2.423 110 D HA 0.458 5.098 4.640 -0.000 0.000 0.238 110 D C 0.104 176.562 176.300 0.265 0.000 1.142 110 D CA 1.462 55.670 54.000 0.347 0.000 0.884 110 D CB 0.880 41.839 40.800 0.264 0.000 1.199 110 D HN 0.781 nan 8.370 nan 0.000 0.438 111 A N 0.750 123.770 122.820 0.333 0.000 2.459 111 A HA 0.681 5.001 4.320 -0.000 0.000 0.296 111 A C -0.509 177.191 177.584 0.193 0.000 1.039 111 A CA -0.678 51.492 52.037 0.222 0.000 0.698 111 A CB 1.392 20.502 19.000 0.183 0.000 1.261 111 A HN 0.560 nan 8.150 nan 0.000 0.405 112 A N 3.517 126.406 122.820 0.115 0.000 2.351 112 A HA 0.748 5.068 4.320 -0.000 0.000 0.257 112 A C -2.203 175.388 177.584 0.012 0.000 1.087 112 A CA -1.246 50.800 52.037 0.015 0.000 0.798 112 A CB -0.315 18.713 19.000 0.047 0.000 1.033 112 A HN 0.609 nan 8.150 nan 0.000 0.488 113 P HA 0.216 nan 4.420 nan 0.000 0.274 113 P C -0.588 176.749 177.300 0.061 0.000 1.231 113 P CA -0.005 63.137 63.100 0.070 0.000 0.790 113 P CB 0.628 32.296 31.700 -0.053 0.000 0.951 114 T N 1.490 116.106 114.554 0.103 0.000 2.738 114 T HA 0.283 4.633 4.350 -0.000 0.000 0.298 114 T C 0.147 174.909 174.700 0.104 0.000 0.962 114 T CA -0.337 61.813 62.100 0.084 0.000 0.972 114 T CB 0.132 69.051 68.868 0.085 0.000 0.928 114 T HN 0.080 nan 8.240 nan 0.000 0.474 115 V N 3.806 123.758 119.914 0.063 0.000 2.407 115 V HA 0.466 4.586 4.120 -0.000 0.000 0.278 115 V C 0.262 176.391 176.094 0.057 0.000 1.037 115 V CA -0.525 61.809 62.300 0.058 0.000 0.900 115 V CB 1.386 33.202 31.823 -0.012 0.000 0.983 115 V HN 0.893 nan 8.190 nan 0.000 0.459 116 S N 5.194 120.963 115.700 0.116 0.000 2.502 116 S HA 0.687 5.157 4.470 -0.000 0.000 0.304 116 S C -0.558 173.998 174.600 -0.074 0.000 1.097 116 S CA -0.406 57.803 58.200 0.015 0.000 1.045 116 S CB 1.833 65.159 63.200 0.210 0.000 1.019 116 S HN 0.677 nan 8.310 nan 0.000 0.481 117 I N 2.790 123.186 120.570 -0.290 0.000 2.493 117 I HA 0.651 4.821 4.170 -0.000 0.000 0.298 117 I C -1.858 173.995 176.117 -0.440 0.000 0.998 117 I CA -1.024 60.205 61.300 -0.119 0.000 1.137 117 I CB 0.879 38.950 38.000 0.119 0.000 1.310 117 I HN 0.558 nan 8.210 nan 0.000 0.445 118 F N 7.200 127.185 119.950 0.059 0.000 2.536 118 F HA 0.521 5.048 4.527 -0.000 0.000 0.322 118 F C -2.305 173.400 175.800 -0.158 0.000 1.144 118 F CA -2.021 55.931 58.000 -0.080 0.000 0.924 118 F CB 1.388 40.334 39.000 -0.091 0.000 1.181 118 F HN 0.270 nan 8.300 nan 0.000 0.438 119 P HA 0.232 nan 4.420 nan 0.000 0.274 119 P C -2.600 174.565 177.300 -0.225 0.000 1.256 119 P CA -1.425 61.402 63.100 -0.455 0.000 0.795 119 P CB -0.049 31.141 31.700 -0.849 0.000 1.038 120 P HA -0.015 nan 4.420 nan 0.000 0.265 120 P C 0.088 177.274 177.300 -0.189 0.000 1.187 120 P CA 0.386 63.306 63.100 -0.300 0.000 0.766 120 P CB -0.029 31.356 31.700 -0.525 0.000 0.820 121 S N 1.209 116.826 115.700 -0.137 0.000 2.584 121 S HA 0.089 4.559 4.470 -0.000 0.000 0.270 121 S C 1.232 175.782 174.600 -0.084 0.000 1.346 121 S CA -0.119 58.027 58.200 -0.090 0.000 1.018 121 S CB 0.306 63.463 63.200 -0.072 0.000 0.899 121 S HN 0.358 nan 8.310 nan 0.000 0.542 122 S N 1.642 117.309 115.700 -0.055 0.000 2.382 122 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 122 S C 1.681 176.257 174.600 -0.040 0.000 1.027 122 S CA 1.519 59.695 58.200 -0.039 0.000 0.991 122 S CB -0.624 62.563 63.200 -0.023 0.000 0.823 122 S HN 0.847 nan 8.310 nan 0.000 0.469 123 E N 1.579 121.754 120.200 -0.041 0.000 2.058 123 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 123 E C 2.190 178.762 176.600 -0.047 0.000 0.997 123 E CA 1.197 57.574 56.400 -0.037 0.000 0.801 123 E CB -0.256 29.423 29.700 -0.035 0.000 0.746 123 E HN 0.547 nan 8.360 nan 0.000 0.450 124 Q N 0.255 120.016 119.800 -0.065 0.000 2.124 124 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 124 Q C 2.082 178.034 176.000 -0.080 0.000 0.977 124 Q CA 1.005 56.761 55.803 -0.079 0.000 0.850 124 Q CB -0.035 28.638 28.738 -0.108 0.000 0.901 124 Q HN 0.326 nan 8.270 nan 0.000 0.429 125 L N 0.419 121.592 121.223 -0.083 0.000 2.201 125 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 125 L C 2.647 179.499 176.870 -0.030 0.000 1.105 125 L CA 1.490 56.292 54.840 -0.064 0.000 0.775 125 L CB -0.645 41.384 42.059 -0.051 0.000 0.913 125 L HN 0.435 nan 8.230 nan 0.000 0.440 126 T N -3.756 110.782 114.554 -0.027 0.000 2.915 126 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 126 T C 2.005 176.694 174.700 -0.017 0.000 1.071 126 T CA 1.193 63.283 62.100 -0.016 0.000 1.132 126 T CB -0.353 68.505 68.868 -0.015 0.000 0.878 126 T HN 0.403 nan 8.240 nan 0.000 0.479 127 S N 0.760 116.444 115.700 -0.026 0.000 2.489 127 S HA 0.339 4.809 4.470 -0.000 0.000 0.228 127 S C 1.982 176.570 174.600 -0.021 0.000 0.995 127 S CA 0.758 58.943 58.200 -0.025 0.000 0.934 127 S CB -0.851 62.330 63.200 -0.032 0.000 0.771 127 S HN 1.427 nan 8.310 nan 0.000 0.522 128 G N -0.365 108.422 108.800 -0.022 0.000 2.159 128 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.227 128 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.227 128 G C 0.273 175.160 174.900 -0.021 0.000 0.986 128 G CA -0.190 44.902 45.100 -0.013 0.000 0.651 128 G HN 1.155 nan 8.290 nan 0.000 0.523 129 G N -0.838 107.935 108.800 -0.045 0.000 2.473 129 G HA2 0.909 4.869 3.960 -0.000 0.000 0.321 129 G HA3 0.909 4.869 3.960 -0.000 0.000 0.321 129 G C -0.446 174.381 174.900 -0.121 0.000 1.200 129 G CA -0.049 45.011 45.100 -0.066 0.000 0.963 129 G HN 1.633 nan 8.290 nan 0.000 0.483 130 A N 0.466 123.190 122.820 -0.161 0.000 2.414 130 A HA 0.742 5.062 4.320 -0.000 0.000 0.286 130 A C -0.408 177.002 177.584 -0.290 0.000 1.073 130 A CA -0.476 51.370 52.037 -0.317 0.000 0.727 130 A CB 1.499 20.216 19.000 -0.471 0.000 1.215 130 A HN 0.737 nan 8.150 nan 0.000 0.430 131 S N 0.952 116.477 115.700 -0.291 0.000 2.478 131 S HA 0.601 5.071 4.470 -0.000 0.000 0.312 131 S C -0.365 174.090 174.600 -0.241 0.000 1.094 131 S CA -0.488 57.567 58.200 -0.242 0.000 1.081 131 S CB 1.519 64.614 63.200 -0.176 0.000 1.007 131 S HN 0.680 nan 8.310 nan 0.000 0.475 132 V N 3.849 123.619 119.914 -0.241 0.000 2.370 132 V HA 0.496 4.616 4.120 -0.000 0.000 0.283 132 V C -0.217 175.865 176.094 -0.020 0.000 1.023 132 V CA -0.662 61.585 62.300 -0.089 0.000 0.857 132 V CB 1.338 33.124 31.823 -0.062 0.000 0.985 132 V HN 0.646 nan 8.190 nan 0.000 0.443 133 V N 3.552 123.547 119.914 0.136 0.000 2.513 133 V HA 0.481 4.601 4.120 -0.000 0.000 0.299 133 V C -0.229 175.995 176.094 0.217 0.000 1.035 133 V CA -0.368 61.975 62.300 0.072 0.000 0.889 133 V CB 1.885 33.567 31.823 -0.236 0.000 0.988 133 V HN 0.987 nan 8.190 nan 0.000 0.440 134 c N 5.022 123.700 118.600 0.131 0.000 2.397 134 c HA 0.649 5.219 4.570 -0.000 0.000 0.325 134 c C -0.618 173.420 174.090 -0.086 0.000 1.201 134 c CA -0.821 55.524 56.329 0.027 0.000 1.377 134 c CB 0.601 43.053 42.510 -0.097 0.000 2.038 134 c HN 0.683 nan 8.230 nan 0.000 0.457 135 F N 4.469 124.558 119.950 0.231 0.000 2.415 135 F HA 0.608 5.135 4.527 -0.000 0.000 0.348 135 F C -0.053 175.822 175.800 0.125 0.000 1.119 135 F CA -0.969 57.130 58.000 0.164 0.000 1.069 135 F CB 0.871 39.985 39.000 0.191 0.000 1.124 135 F HN 0.191 nan 8.300 nan 0.000 0.472 136 L N 4.914 126.326 121.223 0.314 0.000 2.301 136 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 136 L C -0.462 176.654 176.870 0.409 0.000 1.022 136 L CA -0.469 54.521 54.840 0.250 0.000 0.854 136 L CB 0.265 42.383 42.059 0.098 0.000 1.226 136 L HN 0.416 nan 8.230 nan 0.000 0.429 137 N N 2.004 120.893 118.700 0.314 0.000 2.370 137 N HA 0.362 5.102 4.740 -0.000 0.000 0.303 137 N C -0.228 175.390 175.510 0.181 0.000 1.103 137 N CA -0.802 52.379 53.050 0.218 0.000 0.848 137 N CB 1.215 39.768 38.487 0.109 0.000 1.235 137 N HN 0.404 nan 8.380 nan 0.000 0.496 138 N N -0.250 118.464 118.700 0.023 0.000 2.696 138 N HA -0.214 4.526 4.740 -0.000 0.000 0.256 138 N C -1.278 174.270 175.510 0.064 0.000 1.031 138 N CA 0.623 53.658 53.050 -0.025 0.000 0.730 138 N CB -1.538 36.952 38.487 0.005 0.000 0.894 138 N HN 0.460 nan 8.380 nan 0.000 0.544 139 F N -1.866 118.141 119.950 0.095 0.000 2.541 139 F HA 0.845 5.372 4.527 -0.000 0.000 0.331 139 F C -0.246 175.728 175.800 0.290 0.000 1.057 139 F CA -1.489 56.543 58.000 0.053 0.000 0.975 139 F CB 1.246 40.119 39.000 -0.212 0.000 1.246 139 F HN 0.026 nan 8.300 nan 0.000 0.484 140 Y N 2.036 122.592 120.300 0.427 0.000 2.480 140 Y HA 0.494 5.044 4.550 -0.000 0.000 0.329 140 Y C -2.934 173.269 175.900 0.505 0.000 1.127 140 Y CA -2.231 56.138 58.100 0.448 0.000 1.037 140 Y CB 2.435 41.053 38.460 0.262 0.000 1.320 140 Y HN 0.521 nan 8.280 nan 0.000 0.446 141 P HA 0.136 nan 4.420 nan 0.000 0.279 141 P C -0.292 176.909 177.300 -0.164 0.000 1.282 141 P CA -0.143 62.476 63.100 -0.802 0.000 0.788 141 P CB 1.011 32.335 31.700 -0.627 0.000 1.139 142 K N -0.872 119.211 120.400 -0.528 0.000 2.211 142 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 142 K C 0.043 176.637 176.600 -0.011 0.000 1.050 142 K CA 0.923 56.866 56.287 -0.573 0.000 0.945 142 K CB -0.516 31.218 32.500 -1.277 0.000 0.732 142 K HN 0.241 nan 8.250 nan 0.000 0.451 143 D N 1.426 121.773 120.400 -0.088 0.000 2.390 143 D HA 0.247 4.887 4.640 -0.000 0.000 0.249 143 D C -0.401 175.908 176.300 0.016 0.000 1.144 143 D CA 0.387 54.352 54.000 -0.058 0.000 0.880 143 D CB 1.171 41.899 40.800 -0.121 0.000 1.182 143 D HN 0.238 nan 8.370 nan 0.000 0.451 144 I N 1.592 122.177 120.570 0.025 0.000 2.984 144 I HA 0.214 4.384 4.170 -0.000 0.000 0.303 144 I C -1.672 174.466 176.117 0.035 0.000 1.381 144 I CA -0.686 60.602 61.300 -0.020 0.000 0.988 144 I CB 2.413 40.249 38.000 -0.274 0.000 1.307 144 I HN 0.204 nan 8.210 nan 0.000 0.460 145 N N 4.808 123.506 118.700 -0.004 0.000 2.310 145 N HA 0.540 5.279 4.740 -0.000 0.000 0.292 145 N C -2.068 173.427 175.510 -0.026 0.000 1.049 145 N CA -0.315 52.749 53.050 0.022 0.000 0.849 145 N CB 2.487 40.979 38.487 0.009 0.000 1.532 145 N HN 0.306 nan 8.380 nan 0.000 0.479 146 V N 2.571 122.477 119.914 -0.014 0.000 2.547 146 V HA 0.503 4.622 4.120 -0.000 0.000 0.299 146 V C -0.037 176.002 176.094 -0.092 0.000 1.040 146 V CA -0.649 61.584 62.300 -0.112 0.000 0.913 146 V CB 1.736 33.469 31.823 -0.149 0.000 0.992 146 V HN 0.611 nan 8.190 nan 0.000 0.449 147 K N 2.729 123.020 120.400 -0.182 0.000 2.471 147 K HA 0.433 4.753 4.320 -0.000 0.000 0.252 147 K C -1.974 174.517 176.600 -0.183 0.000 0.938 147 K CA -0.559 55.673 56.287 -0.091 0.000 0.796 147 K CB 1.624 34.091 32.500 -0.055 0.000 1.161 147 K HN 0.650 nan 8.250 nan 0.000 0.425 148 W N 3.362 124.659 121.300 -0.004 0.000 2.469 148 W HA 0.417 5.077 4.660 -0.000 0.000 0.320 148 W C -0.184 176.315 176.519 -0.034 0.000 1.086 148 W CA -0.548 56.793 57.345 -0.006 0.000 1.211 148 W CB 1.487 30.955 29.460 0.014 0.000 1.298 148 W HN 0.222 nan 8.180 nan 0.000 0.525 149 K N 4.069 124.589 120.400 0.201 0.000 2.397 149 K HA 0.529 4.849 4.320 -0.000 0.000 0.253 149 K C -0.975 175.601 176.600 -0.040 0.000 0.932 149 K CA -0.804 55.509 56.287 0.044 0.000 0.795 149 K CB 2.070 34.554 32.500 -0.027 0.000 1.159 149 K HN 0.344 nan 8.250 nan 0.000 0.424 150 I N 2.907 123.372 120.570 -0.175 0.000 2.330 150 I HA 0.097 4.267 4.170 -0.000 0.000 0.289 150 I C -0.394 175.462 176.117 -0.436 0.000 1.001 150 I CA -0.423 60.603 61.300 -0.458 0.000 1.193 150 I CB 1.239 38.915 38.000 -0.540 0.000 1.345 150 I HN 0.673 nan 8.210 nan 0.000 0.461 151 D N 5.606 125.757 120.400 -0.415 0.000 2.708 151 D HA -0.202 4.438 4.640 -0.000 0.000 0.236 151 D C 1.187 177.388 176.300 -0.165 0.000 1.146 151 D CA 1.631 55.482 54.000 -0.248 0.000 0.662 151 D CB -0.793 39.896 40.800 -0.184 0.000 1.059 151 D HN 1.145 nan 8.370 nan 0.000 0.428 152 G N -1.584 107.127 108.800 -0.147 0.000 2.253 152 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.251 152 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.251 152 G C 0.476 175.327 174.900 -0.082 0.000 0.998 152 G CA 0.485 45.528 45.100 -0.096 0.000 0.621 152 G HN 0.575 nan 8.290 nan 0.000 0.524 153 S N 0.885 116.522 115.700 -0.105 0.000 2.513 153 S HA 0.467 4.937 4.470 -0.000 0.000 0.276 153 S C 0.168 174.732 174.600 -0.060 0.000 1.254 153 S CA -0.359 57.792 58.200 -0.081 0.000 1.053 153 S CB 1.784 64.925 63.200 -0.098 0.000 0.958 153 S HN 0.497 nan 8.310 nan 0.000 0.491 154 E N 1.880 122.065 120.200 -0.025 0.000 2.366 154 E HA 0.077 4.427 4.350 -0.000 0.000 0.266 154 E C -0.111 176.502 176.600 0.021 0.000 1.015 154 E CA -0.372 56.035 56.400 0.012 0.000 0.906 154 E CB 0.454 30.164 29.700 0.017 0.000 0.979 154 E HN 0.258 nan 8.360 nan 0.000 0.443 155 R N 3.727 124.265 120.500 0.065 0.000 2.265 155 R HA 0.128 4.468 4.340 -0.000 0.000 0.328 155 R C 0.214 176.564 176.300 0.084 0.000 0.969 155 R CA 0.018 56.149 56.100 0.051 0.000 0.832 155 R CB 0.834 31.156 30.300 0.036 0.000 1.139 155 R HN 0.650 nan 8.270 nan 0.000 0.457 156 Q N 1.960 121.792 119.800 0.052 0.000 2.388 156 Q HA 0.189 4.529 4.340 -0.000 0.000 0.204 156 Q C -0.218 175.808 176.000 0.043 0.000 0.946 156 Q CA 0.302 56.143 55.803 0.064 0.000 0.880 156 Q CB 0.225 28.995 28.738 0.053 0.000 0.997 156 Q HN 0.517 nan 8.270 nan 0.000 0.552 157 N N 0.238 118.950 118.700 0.021 0.000 2.482 157 N HA 0.222 4.962 4.740 -0.000 0.000 0.260 157 N C 0.590 176.089 175.510 -0.018 0.000 1.236 157 N CA 1.188 54.244 53.050 0.010 0.000 0.938 157 N CB 0.706 39.198 38.487 0.009 0.000 1.128 157 N HN 0.431 nan 8.380 nan 0.000 0.448 158 G N -1.000 107.787 108.800 -0.021 0.000 2.136 158 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 158 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 158 G C -0.480 174.364 174.900 -0.093 0.000 0.989 158 G CA 0.115 45.183 45.100 -0.053 0.000 0.682 158 G HN 0.442 nan 8.290 nan 0.000 0.522 159 V N 1.097 120.978 119.914 -0.055 0.000 2.394 159 V HA 0.715 4.835 4.120 -0.000 0.000 0.282 159 V C 0.148 176.245 176.094 0.006 0.000 1.031 159 V CA -0.809 61.464 62.300 -0.045 0.000 0.881 159 V CB 1.612 33.474 31.823 0.065 0.000 0.982 159 V HN 0.496 nan 8.190 nan 0.000 0.451 160 L N 6.044 127.259 121.223 -0.013 0.000 2.333 160 L HA 0.701 5.041 4.340 -0.000 0.000 0.280 160 L C -0.584 176.256 176.870 -0.050 0.000 1.004 160 L CA -0.169 54.663 54.840 -0.012 0.000 0.820 160 L CB 1.610 43.655 42.059 -0.022 0.000 1.247 160 L HN 0.563 nan 8.230 nan 0.000 0.416 161 N N 2.761 121.385 118.700 -0.127 0.000 2.319 161 N HA 0.599 5.339 4.740 -0.000 0.000 0.305 161 N C -1.326 173.825 175.510 -0.599 0.000 1.103 161 N CA -0.445 52.353 53.050 -0.420 0.000 0.815 161 N CB 2.105 40.227 38.487 -0.608 0.000 1.288 161 N HN 0.609 nan 8.380 nan 0.000 0.493 162 S N 0.694 115.996 115.700 -0.663 0.000 2.541 162 S HA 0.666 5.136 4.470 -0.000 0.000 0.280 162 S C -1.756 172.606 174.600 -0.397 0.000 1.112 162 S CA -0.731 57.239 58.200 -0.384 0.000 0.925 162 S CB 0.793 63.953 63.200 -0.067 0.000 1.067 162 S HN 0.413 nan 8.310 nan 0.000 0.479 163 W N 3.066 124.451 121.300 0.142 0.000 2.702 163 W HA 0.340 5.000 4.660 -0.000 0.000 0.331 163 W C 0.331 176.929 176.519 0.132 0.000 1.049 163 W CA -0.852 56.592 57.345 0.166 0.000 1.230 163 W CB 1.542 31.107 29.460 0.175 0.000 1.408 163 W HN 0.772 nan 8.180 nan 0.000 0.492 164 T N -1.082 113.658 114.554 0.310 0.000 2.882 164 T HA 0.163 4.513 4.350 -0.000 0.000 0.287 164 T C 0.132 174.960 174.700 0.214 0.000 1.014 164 T CA -0.550 61.662 62.100 0.186 0.000 1.049 164 T CB 1.416 70.329 68.868 0.075 0.000 1.001 164 T HN 0.150 nan 8.240 nan 0.000 0.525 165 D N 0.582 121.056 120.400 0.124 0.000 2.384 165 D HA 0.101 4.741 4.640 -0.000 0.000 0.244 165 D C 0.448 176.693 176.300 -0.090 0.000 1.251 165 D CA -0.247 53.810 54.000 0.094 0.000 0.961 165 D CB 0.296 41.128 40.800 0.053 0.000 1.116 165 D HN 0.675 nan 8.370 nan 0.000 0.484 166 Q N 0.676 120.338 119.800 -0.230 0.000 2.263 166 Q HA -0.051 4.289 4.340 -0.000 0.000 0.289 166 Q C -0.579 175.218 176.000 -0.338 0.000 1.061 166 Q CA 0.147 55.583 55.803 -0.612 0.000 0.927 166 Q CB 0.382 28.852 28.738 -0.447 0.000 1.154 166 Q HN 0.304 nan 8.270 nan 0.000 0.378 167 D N 1.117 121.305 120.400 -0.353 0.000 2.443 167 D HA -0.057 4.583 4.640 -0.000 0.000 0.239 167 D C 0.917 177.108 176.300 -0.183 0.000 1.136 167 D CA 0.618 54.489 54.000 -0.215 0.000 0.879 167 D CB 0.892 41.574 40.800 -0.196 0.000 1.195 167 D HN 0.574 nan 8.370 nan 0.000 0.443 168 S N 3.088 118.709 115.700 -0.132 0.000 2.402 168 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 168 S C 1.441 175.972 174.600 -0.115 0.000 1.021 168 S CA 0.514 58.646 58.200 -0.114 0.000 0.974 168 S CB -0.035 63.117 63.200 -0.080 0.000 0.800 168 S HN 0.399 nan 8.310 nan 0.000 0.484 169 K N 1.825 122.161 120.400 -0.108 0.000 2.121 169 K HA 0.096 4.416 4.320 -0.000 0.000 0.203 169 K C 1.359 177.895 176.600 -0.107 0.000 1.041 169 K CA 1.443 57.673 56.287 -0.094 0.000 0.969 169 K CB -0.583 31.872 32.500 -0.076 0.000 0.799 169 K HN 0.665 nan 8.250 nan 0.000 0.456 170 D N -0.679 119.650 120.400 -0.118 0.000 2.398 170 D HA 0.081 4.721 4.640 -0.000 0.000 0.210 170 D C -0.260 175.945 176.300 -0.159 0.000 1.094 170 D CA -0.018 53.910 54.000 -0.121 0.000 0.839 170 D CB 0.370 41.115 40.800 -0.092 0.000 0.963 170 D HN -0.104 nan 8.370 nan 0.000 0.506 171 S N -0.662 114.921 115.700 -0.195 0.000 3.445 171 S HA -0.185 4.285 4.470 -0.000 0.000 0.319 171 S C 0.622 175.077 174.600 -0.242 0.000 1.209 171 S CA 1.138 59.192 58.200 -0.244 0.000 0.934 171 S CB -2.488 60.562 63.200 -0.251 0.000 0.999 171 S HN 0.850 nan 8.310 nan 0.000 0.582 172 T N -1.409 113.008 114.554 -0.229 0.000 2.897 172 T HA 0.738 5.088 4.350 -0.000 0.000 0.278 172 T C -0.194 174.223 174.700 -0.471 0.000 0.981 172 T CA -0.591 61.413 62.100 -0.160 0.000 0.973 172 T CB 0.877 69.690 68.868 -0.091 0.000 1.092 172 T HN 0.160 nan 8.240 nan 0.000 0.543 173 Y N -0.829 119.241 120.300 -0.384 0.000 2.587 173 Y HA 0.675 5.225 4.550 -0.000 0.000 0.337 173 Y C 0.514 175.869 175.900 -0.908 0.000 1.065 173 Y CA -0.821 56.929 58.100 -0.583 0.000 1.126 173 Y CB 2.521 40.612 38.460 -0.616 0.000 1.279 173 Y HN 0.773 nan 8.280 nan 0.000 0.489 174 S N 1.950 117.491 115.700 -0.264 0.000 2.564 174 S HA 0.687 5.157 4.470 -0.000 0.000 0.274 174 S C -1.420 173.368 174.600 0.313 0.000 1.124 174 S CA -0.901 57.303 58.200 0.007 0.000 0.869 174 S CB 1.989 65.197 63.200 0.014 0.000 1.105 174 S HN 0.640 nan 8.310 nan 0.000 0.472 175 M N 2.044 121.902 119.600 0.429 0.000 2.446 175 M HA 0.633 5.113 4.480 -0.000 0.000 0.294 175 M C -1.378 175.026 176.300 0.173 0.000 1.158 175 M CA -0.293 55.139 55.300 0.221 0.000 0.899 175 M CB 2.046 34.788 32.600 0.235 0.000 1.687 175 M HN 0.613 nan 8.290 nan 0.000 0.455 176 S N 2.146 117.871 115.700 0.041 0.000 2.482 176 S HA 0.724 5.193 4.470 -0.000 0.000 0.303 176 S C -1.381 173.192 174.600 -0.044 0.000 1.091 176 S CA -0.443 57.836 58.200 0.133 0.000 1.057 176 S CB 1.718 65.063 63.200 0.242 0.000 1.031 176 S HN 0.734 nan 8.310 nan 0.000 0.485 177 S N 2.855 118.572 115.700 0.028 0.000 2.594 177 S HA 0.653 5.123 4.470 -0.000 0.000 0.296 177 S C -1.159 173.584 174.600 0.238 0.000 1.124 177 S CA -0.423 57.855 58.200 0.129 0.000 1.011 177 S CB 1.279 64.622 63.200 0.239 0.000 1.016 177 S HN 0.746 nan 8.310 nan 0.000 0.485 178 T N 4.925 119.535 114.554 0.093 0.000 2.786 178 T HA 0.438 4.788 4.350 -0.000 0.000 0.283 178 T C -0.921 173.640 174.700 -0.232 0.000 0.992 178 T CA -0.386 61.685 62.100 -0.048 0.000 0.954 178 T CB 1.019 69.839 68.868 -0.081 0.000 0.934 178 T HN 0.514 nan 8.240 nan 0.000 0.440 179 L N 4.451 125.324 121.223 -0.583 0.000 2.262 179 L HA 0.523 4.863 4.340 -0.000 0.000 0.288 179 L C -0.221 176.402 176.870 -0.412 0.000 1.035 179 L CA 0.172 54.575 54.840 -0.727 0.000 0.820 179 L CB 0.595 41.792 42.059 -1.436 0.000 1.204 179 L HN 0.548 nan 8.230 nan 0.000 0.424 180 T N 7.077 121.478 114.554 -0.255 0.000 2.771 180 T HA 0.670 5.019 4.350 -0.000 0.000 0.281 180 T C -0.260 174.370 174.700 -0.117 0.000 0.982 180 T CA -0.363 61.635 62.100 -0.170 0.000 0.978 180 T CB 0.800 69.594 68.868 -0.123 0.000 0.930 180 T HN 0.637 nan 8.240 nan 0.000 0.447 181 L N 0.371 121.545 121.223 -0.081 0.000 2.322 181 L HA 0.885 5.225 4.340 -0.000 0.000 0.252 181 L C 0.180 177.053 176.870 0.005 0.000 1.055 181 L CA -1.401 53.431 54.840 -0.013 0.000 0.849 181 L CB 1.407 43.494 42.059 0.046 0.000 1.446 181 L HN 0.550 nan 8.230 nan 0.000 0.416 182 T N -2.554 112.024 114.554 0.040 0.000 2.918 182 T HA 0.155 4.505 4.350 -0.000 0.000 0.302 182 T C 0.840 175.589 174.700 0.083 0.000 1.045 182 T CA -0.150 61.974 62.100 0.040 0.000 1.114 182 T CB 1.206 70.100 68.868 0.042 0.000 0.965 182 T HN 0.896 nan 8.240 nan 0.000 0.540 183 K N 0.972 121.406 120.400 0.057 0.000 2.113 183 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 183 K C 1.650 178.339 176.600 0.148 0.000 1.047 183 K CA 1.880 58.229 56.287 0.102 0.000 0.928 183 K CB -0.351 32.178 32.500 0.049 0.000 0.716 183 K HN 0.773 nan 8.250 nan 0.000 0.446 184 D N 0.920 121.376 120.400 0.093 0.000 2.106 184 D HA -0.223 4.416 4.640 -0.000 0.000 0.191 184 D C 1.780 178.135 176.300 0.091 0.000 0.997 184 D CA 1.523 55.568 54.000 0.075 0.000 0.834 184 D CB 0.003 40.832 40.800 0.048 0.000 0.956 184 D HN 0.433 nan 8.370 nan 0.000 0.448 185 E N -1.602 118.673 120.200 0.124 0.000 2.152 185 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 185 E C 2.123 178.879 176.600 0.260 0.000 0.983 185 E CA 0.327 56.824 56.400 0.163 0.000 0.818 185 E CB -0.269 29.537 29.700 0.176 0.000 0.758 185 E HN 0.356 nan 8.360 nan 0.000 0.467 186 Y N 1.794 122.189 120.300 0.158 0.000 2.128 186 Y HA -0.164 4.386 4.550 -0.000 0.000 0.284 186 Y C 1.494 177.528 175.900 0.224 0.000 1.154 186 Y CA 2.018 60.245 58.100 0.212 0.000 1.149 186 Y CB 0.062 38.554 38.460 0.054 0.000 0.976 186 Y HN 0.045 nan 8.280 nan 0.000 0.505 187 E N -0.199 120.054 120.200 0.087 0.000 2.511 187 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 187 E C 1.526 178.083 176.600 -0.071 0.000 1.066 187 E CA 0.034 56.422 56.400 -0.020 0.000 0.871 187 E CB 0.024 29.764 29.700 0.067 0.000 0.863 187 E HN 0.514 nan 8.360 nan 0.000 0.520 188 R N 0.116 120.546 120.500 -0.116 0.000 2.334 188 R HA 0.124 4.464 4.340 -0.000 0.000 0.216 188 R C 0.227 176.195 176.300 -0.553 0.000 0.905 188 R CA 0.239 56.157 56.100 -0.302 0.000 1.064 188 R CB 0.472 30.559 30.300 -0.354 0.000 1.046 188 R HN 0.125 nan 8.270 nan 0.000 0.508 189 H N -1.270 117.761 119.070 -0.064 0.000 2.865 189 H HA 0.173 4.729 4.556 -0.000 0.000 0.372 189 H C 0.037 175.296 175.328 -0.114 0.000 1.173 189 H CA -0.684 55.282 56.048 -0.136 0.000 1.147 189 H CB 1.986 31.591 29.762 -0.261 0.000 1.805 189 H HN -0.084 nan 8.280 nan 0.000 0.553 190 N N 0.544 119.231 118.700 -0.022 0.000 2.513 190 N HA -0.077 4.663 4.740 -0.000 0.000 0.196 190 N C 0.157 175.632 175.510 -0.058 0.000 1.041 190 N CA 0.299 53.346 53.050 -0.005 0.000 0.916 190 N CB 0.597 39.076 38.487 -0.015 0.000 1.172 190 N HN 0.326 nan 8.380 nan 0.000 0.444 191 S N 0.012 115.571 115.700 -0.235 0.000 2.452 191 S HA 0.364 4.834 4.470 -0.000 0.000 0.284 191 S C -1.504 172.753 174.600 -0.572 0.000 1.171 191 S CA -0.491 57.540 58.200 -0.282 0.000 1.064 191 S CB -0.044 63.039 63.200 -0.194 0.000 0.967 191 S HN 0.207 nan 8.310 nan 0.000 0.484 192 Y N 2.423 122.436 120.300 -0.478 0.000 2.376 192 Y HA 0.492 5.042 4.550 -0.000 0.000 0.340 192 Y C 0.461 176.189 175.900 -0.287 0.000 0.965 192 Y CA -0.630 57.220 58.100 -0.417 0.000 1.078 192 Y CB 2.450 40.502 38.460 -0.679 0.000 1.193 192 Y HN 0.503 nan 8.280 nan 0.000 0.452 193 T N 2.225 116.826 114.554 0.079 0.000 2.952 193 T HA 0.461 4.811 4.350 -0.000 0.000 0.305 193 T C -1.239 173.412 174.700 -0.082 0.000 1.064 193 T CA -0.785 61.313 62.100 -0.003 0.000 1.008 193 T CB 0.664 69.496 68.868 -0.060 0.000 1.078 193 T HN 0.752 nan 8.240 nan 0.000 0.459 194 c N 1.831 120.251 118.600 -0.300 0.000 2.340 194 c HA 0.765 5.335 4.570 -0.000 0.000 0.323 194 c C -0.296 173.564 174.090 -0.384 0.000 1.260 194 c CA -0.909 55.013 56.329 -0.679 0.000 1.464 194 c CB -0.092 41.770 42.510 -1.081 0.000 2.156 194 c HN 0.909 nan 8.230 nan 0.000 0.476 195 E N 2.313 122.308 120.200 -0.341 0.000 2.129 195 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 195 E C -0.255 176.230 176.600 -0.191 0.000 0.900 195 E CA -0.191 56.088 56.400 -0.202 0.000 0.755 195 E CB 1.987 31.605 29.700 -0.138 0.000 1.117 195 E HN 0.941 nan 8.360 nan 0.000 0.410 196 A N 3.087 125.815 122.820 -0.153 0.000 2.290 196 A HA 0.476 4.796 4.320 -0.000 0.000 0.310 196 A C -0.172 177.362 177.584 -0.085 0.000 1.202 196 A CA -0.368 51.589 52.037 -0.134 0.000 0.837 196 A CB 0.934 19.847 19.000 -0.144 0.000 1.139 196 A HN 0.471 nan 8.150 nan 0.000 0.509 197 T N 3.149 117.664 114.554 -0.066 0.000 2.792 197 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 197 T C -0.720 173.986 174.700 0.009 0.000 0.990 197 T CA -0.135 61.948 62.100 -0.028 0.000 0.960 197 T CB 0.379 69.227 68.868 -0.034 0.000 0.939 197 T HN 0.753 nan 8.240 nan 0.000 0.439 198 H N 1.850 120.860 119.070 -0.100 0.000 3.008 198 H HA 0.281 4.836 4.556 -0.000 0.000 0.354 198 H C 0.586 175.881 175.328 -0.054 0.000 1.252 198 H CA -0.710 55.275 56.048 -0.105 0.000 1.117 198 H CB 1.971 31.649 29.762 -0.140 0.000 1.857 198 H HN 0.623 nan 8.280 nan 0.000 0.547 199 K N -0.004 120.060 120.400 -0.561 0.000 2.283 199 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 199 K C 1.128 177.675 176.600 -0.088 0.000 1.048 199 K CA 1.846 57.965 56.287 -0.280 0.000 0.948 199 K CB -0.143 32.174 32.500 -0.305 0.000 0.742 199 K HN 0.483 nan 8.250 nan 0.000 0.458 200 T N -2.057 112.537 114.554 0.066 0.000 3.051 200 T HA -0.034 4.316 4.350 -0.000 0.000 0.269 200 T C 0.803 175.562 174.700 0.099 0.000 1.127 200 T CA 0.448 62.647 62.100 0.164 0.000 1.107 200 T CB -0.007 69.044 68.868 0.306 0.000 0.898 200 T HN 0.183 nan 8.240 nan 0.000 0.517 201 S N -0.074 115.669 115.700 0.071 0.000 2.541 201 S HA 0.483 4.953 4.470 -0.000 0.000 0.271 201 S C 0.980 175.588 174.600 0.012 0.000 1.133 201 S CA -0.113 58.110 58.200 0.038 0.000 0.876 201 S CB 1.786 65.009 63.200 0.039 0.000 1.105 201 S HN 0.368 nan 8.310 nan 0.000 0.470 202 T N 0.148 114.704 114.554 0.004 0.000 3.014 202 T HA 0.178 4.528 4.350 -0.000 0.000 0.263 202 T C 0.841 175.536 174.700 -0.007 0.000 1.078 202 T CA 0.769 62.866 62.100 -0.005 0.000 1.135 202 T CB -0.421 68.444 68.868 -0.005 0.000 0.895 202 T HN 0.721 nan 8.240 nan 0.000 0.480 203 S N 2.408 118.105 115.700 -0.004 0.000 2.608 203 S HA 0.689 5.159 4.470 -0.000 0.000 0.291 203 S C -2.930 171.664 174.600 -0.010 0.000 1.146 203 S CA -1.664 56.530 58.200 -0.009 0.000 1.043 203 S CB 1.508 64.703 63.200 -0.008 0.000 1.037 203 S HN 0.203 nan 8.310 nan 0.000 0.520 204 P HA 0.399 nan 4.420 nan 0.000 0.277 204 P C -0.772 176.508 177.300 -0.033 0.000 1.240 204 P CA -0.672 62.410 63.100 -0.030 0.000 0.798 204 P CB 0.468 32.141 31.700 -0.044 0.000 0.979 205 I N 1.624 122.169 120.570 -0.041 0.000 2.379 205 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 205 I C 0.103 176.180 176.117 -0.065 0.000 1.063 205 I CA -0.541 60.733 61.300 -0.043 0.000 1.351 205 I CB 0.805 38.780 38.000 -0.042 0.000 1.410 205 I HN -0.025 nan 8.210 nan 0.000 0.505 206 V N 7.587 127.468 119.914 -0.056 0.000 2.398 206 V HA 0.413 4.533 4.120 -0.000 0.000 0.286 206 V C 0.082 176.141 176.094 -0.057 0.000 1.026 206 V CA -0.760 61.498 62.300 -0.069 0.000 0.868 206 V CB 1.549 33.339 31.823 -0.055 0.000 0.982 206 V HN 0.551 nan 8.190 nan 0.000 0.443 207 K N 2.736 123.093 120.400 -0.072 0.000 2.324 207 K HA 0.784 5.103 4.320 -0.000 0.000 0.253 207 K C -0.836 175.754 176.600 -0.018 0.000 0.932 207 K CA -0.415 55.848 56.287 -0.040 0.000 0.799 207 K CB 2.312 34.785 32.500 -0.046 0.000 1.154 207 K HN 0.668 nan 8.250 nan 0.000 0.425 208 S N 1.293 117.009 115.700 0.027 0.000 2.618 208 S HA 0.766 5.236 4.470 -0.000 0.000 0.277 208 S C -1.408 173.289 174.600 0.163 0.000 1.138 208 S CA -0.819 57.403 58.200 0.035 0.000 0.844 208 S CB 1.113 64.300 63.200 -0.021 0.000 1.127 208 S HN 0.499 nan 8.310 nan 0.000 0.474 209 F N -0.203 119.807 119.950 0.101 0.000 2.613 209 F HA 0.707 5.234 4.527 -0.000 0.000 0.310 209 F C -1.028 174.855 175.800 0.140 0.000 1.085 209 F CA -0.983 57.075 58.000 0.097 0.000 0.945 209 F CB 1.019 40.072 39.000 0.089 0.000 1.298 209 F HN 0.288 nan 8.300 nan 0.000 0.455 210 N N 2.059 120.925 118.700 0.277 0.000 2.419 210 N HA 0.300 5.040 4.740 -0.000 0.000 0.277 210 N C -0.866 174.855 175.510 0.352 0.000 1.006 210 N CA -0.674 52.494 53.050 0.198 0.000 0.923 210 N CB 2.080 40.631 38.487 0.106 0.000 1.140 210 N HN 0.734 nan 8.380 nan 0.000 0.488 211 R N 1.959 122.659 120.500 0.335 0.000 2.570 211 R HA -0.035 4.305 4.340 -0.000 0.000 0.277 211 R C -0.418 175.988 176.300 0.177 0.000 1.039 211 R CA 0.072 56.362 56.100 0.316 0.000 1.065 211 R CB 0.004 30.399 30.300 0.158 0.000 0.964 211 R HN 0.520 nan 8.270 nan 0.000 0.428 212 N N 2.976 121.766 118.700 0.151 0.000 2.537 212 N HA -0.211 4.529 4.740 -0.000 0.000 0.286 212 N C -1.354 174.206 175.510 0.083 0.000 1.245 212 N CA 1.322 54.428 53.050 0.093 0.000 0.704 212 N CB -0.551 37.978 38.487 0.069 0.000 0.910 212 N HN 0.743 nan 8.380 nan 0.000 0.542 213 E N 0.506 120.755 120.200 0.082 0.000 2.640 213 E HA 0.361 4.711 4.350 -0.000 0.000 0.360 213 E C -1.378 175.255 176.600 0.055 0.000 1.014 213 E CA -0.421 56.021 56.400 0.070 0.000 0.757 213 E CB 0.293 30.047 29.700 0.090 0.000 1.565 213 E HN 0.489 nan 8.360 nan 0.000 0.381 214 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 59.034 59.018 0.027 0.000 1.963 214 C CB 0.000 27.751 27.740 0.019 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568