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 3bsz_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPSS LAVSLGQRAT IScRASESVD SYGNSFMHWY QQKPGQPPKL DATA SEQUENCE LIYRASNLES GIPARFSGSG SRTDFTLTIN PVEADDVATY YcQQSNEDPY DATA SEQUENCE TFGGGTKLEI KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTcEA DATA SEQUENCE THKTSTSPIV KSFNR 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 0.000 176.327 176.300 0.044 0.000 2.045 1 D CA 0.000 54.031 54.000 0.051 0.000 0.868 1 D CB 0.000 40.839 40.800 0.064 0.000 0.688 2 I N 0.777 121.374 120.570 0.046 0.000 2.525 2 I HA 0.352 4.522 4.170 0.001 0.000 0.301 2 I C -0.148 176.000 176.117 0.051 0.000 0.992 2 I CA -1.031 60.294 61.300 0.040 0.000 1.162 2 I CB 2.056 40.074 38.000 0.030 0.000 1.332 2 I HN 0.045 nan 8.210 nan 0.000 0.458 3 V N 6.580 126.524 119.914 0.051 0.000 2.439 3 V HA 0.400 4.520 4.120 0.001 0.000 0.282 3 V C -0.068 176.067 176.094 0.069 0.000 1.039 3 V CA -0.557 61.781 62.300 0.062 0.000 0.913 3 V CB 1.384 33.241 31.823 0.057 0.000 0.983 3 V HN 0.429 nan 8.190 nan 0.000 0.460 4 L N 4.315 125.589 121.223 0.086 0.000 2.333 4 L HA 0.647 4.988 4.340 0.001 0.000 0.280 4 L C -0.223 176.715 176.870 0.114 0.000 1.004 4 L CA -0.180 54.717 54.840 0.095 0.000 0.820 4 L CB 2.149 44.264 42.059 0.093 0.000 1.247 4 L HN 0.652 nan 8.230 nan 0.000 0.416 5 T N 1.920 116.543 114.554 0.115 0.000 2.847 5 T HA 0.291 4.642 4.350 0.001 0.000 0.291 5 T C -0.501 174.280 174.700 0.135 0.000 0.998 5 T CA -0.761 61.408 62.100 0.115 0.000 0.967 5 T CB 1.582 70.503 68.868 0.089 0.000 0.954 5 T HN 0.362 nan 8.240 nan 0.000 0.441 6 Q N 2.271 122.158 119.800 0.145 0.000 2.344 6 Q HA 0.177 4.518 4.340 0.001 0.000 0.253 6 Q C 1.293 177.363 176.000 0.116 0.000 1.050 6 Q CA -0.141 55.756 55.803 0.157 0.000 0.912 6 Q CB 1.379 30.211 28.738 0.157 0.000 1.258 6 Q HN 0.814 nan 8.270 nan 0.000 0.443 7 S N 4.754 120.520 115.700 0.111 0.000 2.521 7 S HA -0.108 4.362 4.470 0.001 0.000 0.246 7 S C -1.217 173.419 174.600 0.061 0.000 1.059 7 S CA 1.072 59.318 58.200 0.076 0.000 1.302 7 S CB -0.747 62.493 63.200 0.067 0.000 1.216 7 S HN 0.625 nan 8.310 nan 0.000 0.421 8 P HA 0.402 nan 4.420 nan 0.000 0.292 8 P C -0.154 177.176 177.300 0.051 0.000 1.283 8 P CA -0.316 62.810 63.100 0.043 0.000 0.835 8 P CB 1.886 33.605 31.700 0.031 0.000 1.017 9 S N 1.018 116.744 115.700 0.044 0.000 2.406 9 S HA 0.040 4.510 4.470 0.001 0.000 0.224 9 S C 0.909 175.532 174.600 0.038 0.000 1.030 9 S CA 0.400 58.627 58.200 0.044 0.000 0.958 9 S CB -0.167 63.056 63.200 0.039 0.000 0.811 9 S HN 0.717 nan 8.310 nan 0.000 0.489 10 S N 1.039 116.759 115.700 0.034 0.000 2.509 10 S HA 0.748 5.218 4.470 0.001 0.000 0.297 10 S C -1.028 173.598 174.600 0.042 0.000 1.118 10 S CA -0.772 57.450 58.200 0.037 0.000 1.074 10 S CB 1.942 65.159 63.200 0.027 0.000 1.038 10 S HN 0.183 nan 8.310 nan 0.000 0.498 11 L N 2.059 123.314 121.223 0.054 0.000 2.491 11 L HA 0.769 5.110 4.340 0.001 0.000 0.267 11 L C -0.645 176.257 176.870 0.054 0.000 0.971 11 L CA -0.273 54.595 54.840 0.046 0.000 0.857 11 L CB 1.223 43.308 42.059 0.043 0.000 1.226 11 L HN 1.072 nan 8.230 nan 0.000 0.408 12 A N 3.941 126.790 122.820 0.048 0.000 2.350 12 A HA 0.951 5.272 4.320 0.001 0.000 0.324 12 A C -1.398 176.207 177.584 0.035 0.000 1.118 12 A CA -0.467 51.605 52.037 0.059 0.000 0.783 12 A CB 2.011 21.063 19.000 0.086 0.000 1.236 12 A HN 1.011 nan 8.150 nan 0.000 0.457 13 V N 1.348 121.280 119.914 0.029 0.000 3.167 13 V HA 0.562 4.682 4.120 0.001 0.000 0.293 13 V C -0.387 175.707 176.094 0.001 0.000 1.379 13 V CA -0.450 61.853 62.300 0.005 0.000 1.019 13 V CB 2.359 34.168 31.823 -0.023 0.000 1.115 13 V HN 1.096 nan 8.190 nan 0.000 0.442 14 S N 4.043 119.738 115.700 -0.008 0.000 2.576 14 S HA 0.468 4.938 4.470 0.001 0.000 0.276 14 S C -0.087 174.493 174.600 -0.034 0.000 1.339 14 S CA -0.294 57.895 58.200 -0.018 0.000 1.039 14 S CB 1.047 64.237 63.200 -0.017 0.000 0.902 14 S HN 0.936 nan 8.310 nan 0.000 0.516 15 L N 2.634 123.833 121.223 -0.040 0.000 2.559 15 L HA 0.366 4.706 4.340 0.001 0.000 0.274 15 L C 1.140 177.983 176.870 -0.045 0.000 1.205 15 L CA 1.117 55.929 54.840 -0.046 0.000 0.907 15 L CB -0.488 41.542 42.059 -0.048 0.000 1.153 15 L HN 0.988 nan 8.230 nan 0.000 0.490 16 G N 2.529 111.298 108.800 -0.053 0.000 2.195 16 G HA2 -0.208 3.753 3.960 0.001 0.000 0.224 16 G HA3 -0.208 3.753 3.960 0.001 0.000 0.224 16 G C 0.198 175.063 174.900 -0.058 0.000 0.990 16 G CA 0.241 45.309 45.100 -0.052 0.000 0.639 16 G HN 0.643 nan 8.290 nan 0.000 0.514 17 Q N -0.587 119.176 119.800 -0.062 0.000 2.527 17 Q HA 0.671 5.011 4.340 0.001 0.000 0.220 17 Q C 0.517 176.464 176.000 -0.089 0.000 1.014 17 Q CA -0.920 54.845 55.803 -0.065 0.000 0.978 17 Q CB 1.155 29.863 28.738 -0.050 0.000 1.245 17 Q HN 0.451 nan 8.270 nan 0.000 0.513 18 R N -0.502 119.943 120.500 -0.091 0.000 2.573 18 R HA 0.757 5.097 4.340 0.001 0.000 0.272 18 R C -1.350 174.873 176.300 -0.128 0.000 1.009 18 R CA -0.341 55.685 56.100 -0.122 0.000 1.059 18 R CB 1.166 31.398 30.300 -0.113 0.000 1.112 18 R HN 0.562 nan 8.270 nan 0.000 0.517 19 A N 0.915 123.630 122.820 -0.176 0.000 2.330 19 A HA 0.606 4.926 4.320 0.001 0.000 0.329 19 A C -0.947 176.523 177.584 -0.189 0.000 1.135 19 A CA -0.727 51.201 52.037 -0.183 0.000 0.817 19 A CB 1.984 20.832 19.000 -0.253 0.000 1.269 19 A HN 0.754 nan 8.150 nan 0.000 0.469 20 T N 2.116 116.572 114.554 -0.162 0.000 3.446 20 T HA 0.301 4.651 4.350 0.001 0.000 0.289 20 T C -0.486 174.134 174.700 -0.134 0.000 1.203 20 T CA 0.012 62.021 62.100 -0.151 0.000 1.645 20 T CB -0.667 68.141 68.868 -0.099 0.000 0.841 20 T HN 0.481 nan 8.240 nan 0.000 0.617 21 I N 1.790 122.236 120.570 -0.206 0.000 2.441 21 I HA 0.355 4.525 4.170 0.001 0.000 0.287 21 I C 0.741 176.801 176.117 -0.095 0.000 1.049 21 I CA -0.115 61.096 61.300 -0.150 0.000 1.381 21 I CB 0.912 38.773 38.000 -0.232 0.000 1.409 21 I HN 0.355 nan 8.210 nan 0.000 0.523 22 S N 4.210 119.952 115.700 0.071 0.000 2.747 22 S HA 0.601 5.071 4.470 0.001 0.000 0.300 22 S C -0.694 174.130 174.600 0.372 0.000 1.121 22 S CA -0.609 57.702 58.200 0.185 0.000 0.995 22 S CB 2.025 65.295 63.200 0.117 0.000 1.113 22 S HN 0.804 nan 8.310 nan 0.000 0.547 23 c N 2.113 120.932 118.600 0.365 0.000 3.087 23 c HA 0.393 4.963 4.570 0.001 0.000 0.386 23 c C -0.446 173.799 174.090 0.258 0.000 1.013 23 c CA -0.493 56.033 56.329 0.328 0.000 1.287 23 c CB -0.717 42.021 42.510 0.380 0.000 1.615 23 c HN 0.998 nan 8.230 nan 0.000 0.536 24 R N 3.208 123.809 120.500 0.167 0.000 2.549 24 R HA 0.859 5.200 4.340 0.001 0.000 0.267 24 R C -0.064 176.302 176.300 0.111 0.000 1.045 24 R CA 0.286 56.455 56.100 0.116 0.000 1.115 24 R CB 1.512 31.852 30.300 0.067 0.000 1.121 24 R HN 0.902 nan 8.270 nan 0.000 0.543 25 A N 0.505 123.377 122.820 0.086 0.000 2.401 25 A HA 0.307 4.628 4.320 0.001 0.000 0.310 25 A C 0.611 178.224 177.584 0.047 0.000 1.075 25 A CA -0.394 51.689 52.037 0.077 0.000 0.746 25 A CB 1.638 20.700 19.000 0.103 0.000 1.277 25 A HN 0.906 nan 8.150 nan 0.000 0.425 26 S N 1.015 116.742 115.700 0.044 0.000 2.368 26 S HA -0.054 4.416 4.470 0.001 0.000 0.224 26 S C 0.680 175.294 174.600 0.023 0.000 1.029 26 S CA 1.610 59.829 58.200 0.032 0.000 0.988 26 S CB -0.224 62.997 63.200 0.034 0.000 0.838 26 S HN 0.778 nan 8.310 nan 0.000 0.462 27 E N 0.391 120.606 120.200 0.025 0.000 2.390 27 E HA 0.565 4.915 4.350 0.001 0.000 0.249 27 E C -0.831 175.779 176.600 0.018 0.000 0.981 27 E CA -0.683 55.726 56.400 0.015 0.000 0.860 27 E CB 1.859 31.567 29.700 0.014 0.000 1.278 27 E HN 0.254 nan 8.360 nan 0.000 0.416 28 S N -0.392 115.310 115.700 0.005 0.000 2.562 28 S HA 0.163 4.634 4.470 0.001 0.000 0.275 28 S C 0.325 174.940 174.600 0.025 0.000 1.281 28 S CA -0.627 57.577 58.200 0.006 0.000 1.045 28 S CB 0.944 64.128 63.200 -0.027 0.000 0.962 28 S HN 0.308 nan 8.310 nan 0.000 0.503 29 V N 2.981 122.944 119.914 0.081 0.000 3.621 29 V HA 0.221 4.341 4.120 0.001 0.000 0.285 29 V C -0.154 175.919 176.094 -0.035 0.000 1.346 29 V CA 0.021 62.357 62.300 0.060 0.000 1.104 29 V CB -0.605 31.280 31.823 0.103 0.000 0.913 29 V HN 0.715 nan 8.190 nan 0.000 0.432 30 D N 0.264 120.638 120.400 -0.042 0.000 2.210 30 D HA 0.632 5.273 4.640 0.001 0.000 0.249 30 D C -0.049 176.121 176.300 -0.217 0.000 1.062 30 D CA 0.387 54.288 54.000 -0.165 0.000 0.891 30 D CB 1.735 42.492 40.800 -0.072 0.000 1.186 30 D HN 0.157 nan 8.370 nan 0.000 0.432 31 S N 0.470 115.974 115.700 -0.327 0.000 2.596 31 S HA 0.267 4.738 4.470 0.001 0.000 0.270 31 S C -0.808 173.715 174.600 -0.128 0.000 1.155 31 S CA -0.649 57.397 58.200 -0.257 0.000 0.827 31 S CB 0.176 63.251 63.200 -0.210 0.000 1.130 31 S HN 0.523 nan 8.310 nan 0.000 0.467 32 Y N 1.045 121.305 120.300 -0.066 0.000 4.135 32 Y HA -0.290 4.260 4.550 0.001 0.000 0.208 32 Y C 1.563 177.436 175.900 -0.044 0.000 1.073 32 Y CA 1.945 60.027 58.100 -0.030 0.000 1.577 32 Y CB -1.430 37.039 38.460 0.016 0.000 1.497 32 Y HN 1.380 nan 8.280 nan 0.000 0.613 33 G N -1.581 107.241 108.800 0.036 0.000 2.159 33 G HA2 -0.201 3.760 3.960 0.001 0.000 0.170 33 G HA3 -0.201 3.760 3.960 0.001 0.000 0.170 33 G C 0.040 174.922 174.900 -0.031 0.000 1.007 33 G CA -0.011 45.095 45.100 0.010 0.000 0.672 33 G HN 0.545 nan 8.290 nan 0.000 0.507 34 N N -1.189 117.438 118.700 -0.121 0.000 3.513 34 N HA 0.740 5.481 4.740 0.001 0.000 0.351 34 N C -1.138 174.205 175.510 -0.277 0.000 1.624 34 N CA -0.380 52.568 53.050 -0.170 0.000 0.712 34 N CB 1.650 40.039 38.487 -0.164 0.000 2.106 34 N HN 0.136 nan 8.380 nan 0.000 0.649 35 S N 0.673 116.177 115.700 -0.326 0.000 2.689 35 S HA 0.369 4.840 4.470 0.001 0.000 0.274 35 S C -1.430 172.990 174.600 -0.301 0.000 1.176 35 S CA -0.572 57.463 58.200 -0.275 0.000 1.014 35 S CB 0.467 63.688 63.200 0.035 0.000 1.071 35 S HN 0.346 nan 8.310 nan 0.000 0.478 36 F N 2.488 122.302 119.950 -0.225 0.000 2.660 36 F HA 0.506 5.033 4.527 0.001 0.000 0.342 36 F C 0.134 175.486 175.800 -0.746 0.000 1.195 36 F CA -0.981 56.803 58.000 -0.359 0.000 1.300 36 F CB -0.311 38.597 39.000 -0.154 0.000 1.616 36 F HN 0.416 nan 8.300 nan 0.000 0.592 37 M N 1.727 120.779 119.600 -0.914 0.000 2.508 37 M HA 0.488 4.969 4.480 0.001 0.000 0.327 37 M C -1.024 174.464 176.300 -1.353 0.000 1.160 37 M CA -0.380 54.224 55.300 -1.161 0.000 0.980 37 M CB 1.263 32.988 32.600 -1.459 0.000 1.693 37 M HN 0.242 nan 8.290 nan 0.000 0.452 38 H N 1.630 120.255 119.070 -0.741 0.000 2.930 38 H HA 0.401 4.957 4.556 0.001 0.000 0.371 38 H C -1.830 172.885 175.328 -1.021 0.000 1.169 38 H CA -0.502 55.122 56.048 -0.707 0.000 1.157 38 H CB 1.042 30.475 29.762 -0.548 0.000 1.789 38 H HN 0.781 nan 8.280 nan 0.000 0.547 39 W N 1.465 122.581 121.300 -0.308 0.000 2.656 39 W HA 0.468 5.129 4.660 0.001 0.000 0.327 39 W C -1.033 175.322 176.519 -0.273 0.000 1.041 39 W CA -0.597 56.624 57.345 -0.208 0.000 1.229 39 W CB 1.192 30.644 29.460 -0.014 0.000 1.397 39 W HN 0.376 nan 8.180 nan 0.000 0.479 40 Y N 0.989 121.579 120.300 0.484 0.000 2.485 40 Y HA 0.366 4.916 4.550 0.001 0.000 0.345 40 Y C -0.155 175.965 175.900 0.368 0.000 0.998 40 Y CA -1.662 56.654 58.100 0.360 0.000 1.059 40 Y CB 2.070 40.725 38.460 0.325 0.000 1.234 40 Y HN 0.324 nan 8.280 nan 0.000 0.461 41 Q N 2.819 122.851 119.800 0.386 0.000 2.394 41 Q HA 0.276 4.617 4.340 0.001 0.000 0.259 41 Q C -1.300 174.744 176.000 0.073 0.000 1.021 41 Q CA -0.666 55.212 55.803 0.126 0.000 0.805 41 Q CB 1.131 29.973 28.738 0.173 0.000 1.226 41 Q HN 0.798 nan 8.270 nan 0.000 0.476 42 Q N 4.775 124.585 119.800 0.017 0.000 2.466 42 Q HA 0.276 4.616 4.340 0.001 0.000 0.242 42 Q C -1.011 174.987 176.000 -0.004 0.000 1.046 42 Q CA -0.382 55.460 55.803 0.065 0.000 0.841 42 Q CB 0.842 29.708 28.738 0.214 0.000 1.193 42 Q HN 0.480 nan 8.270 nan 0.000 0.508 43 K N 3.302 123.700 120.400 -0.003 0.000 2.138 43 K HA 0.346 4.666 4.320 0.001 0.000 0.251 43 K C -2.339 174.268 176.600 0.011 0.000 1.015 43 K CA -1.697 54.587 56.287 -0.005 0.000 0.917 43 K CB 0.264 32.768 32.500 0.007 0.000 1.021 43 K HN 0.445 nan 8.250 nan 0.000 0.485 44 P HA -0.100 nan 4.420 nan 0.000 0.266 44 P C 0.041 177.351 177.300 0.017 0.000 1.186 44 P CA 0.754 63.867 63.100 0.021 0.000 0.767 44 P CB 0.236 31.949 31.700 0.023 0.000 0.820 45 G N 1.240 110.051 108.800 0.019 0.000 2.422 45 G HA2 -0.268 3.692 3.960 0.001 0.000 0.301 45 G HA3 -0.268 3.692 3.960 0.001 0.000 0.301 45 G C -0.137 174.766 174.900 0.004 0.000 0.981 45 G CA 0.321 45.428 45.100 0.011 0.000 0.994 45 G HN 0.618 nan 8.290 nan 0.000 0.514 46 Q N -1.147 118.655 119.800 0.004 0.000 2.685 46 Q HA 0.532 4.872 4.340 0.001 0.000 0.301 46 Q C -2.691 173.304 176.000 -0.008 0.000 0.924 46 Q CA -1.593 54.209 55.803 -0.002 0.000 0.755 46 Q CB 2.358 31.099 28.738 0.004 0.000 1.470 46 Q HN 0.243 nan 8.270 nan 0.000 0.434 47 P HA 0.411 nan 4.420 nan 0.000 0.283 47 P C -2.654 174.632 177.300 -0.023 0.000 1.271 47 P CA -1.585 61.492 63.100 -0.038 0.000 0.841 47 P CB 0.138 31.809 31.700 -0.048 0.000 1.122 48 P HA 0.142 nan 4.420 nan 0.000 0.267 48 P C -0.426 176.893 177.300 0.031 0.000 1.201 48 P CA 0.341 63.430 63.100 -0.018 0.000 0.775 48 P CB 0.320 31.906 31.700 -0.189 0.000 0.854 49 K N 2.358 122.843 120.400 0.141 0.000 2.463 49 K HA 0.382 4.702 4.320 0.001 0.000 0.255 49 K C -1.034 175.749 176.600 0.306 0.000 0.942 49 K CA -0.926 55.457 56.287 0.160 0.000 0.814 49 K CB 0.658 33.219 32.500 0.102 0.000 1.122 49 K HN 0.221 nan 8.250 nan 0.000 0.425 50 L N 5.639 127.050 121.223 0.314 0.000 2.455 50 L HA 0.142 4.483 4.340 0.001 0.000 0.272 50 L C -0.314 176.647 176.870 0.152 0.000 1.174 50 L CA 0.672 55.721 54.840 0.348 0.000 0.869 50 L CB 0.418 42.642 42.059 0.275 0.000 1.130 50 L HN 0.920 nan 8.230 nan 0.000 0.474 51 L N 4.679 125.964 121.223 0.103 0.000 2.675 51 L HA 0.379 4.719 4.340 0.001 0.000 0.178 51 L C 0.011 176.910 176.870 0.048 0.000 1.135 51 L CA -0.091 54.742 54.840 -0.011 0.000 0.855 51 L CB 0.131 42.161 42.059 -0.048 0.000 1.235 51 L HN 0.423 nan 8.230 nan 0.000 0.499 52 I N 0.308 120.952 120.570 0.123 0.000 2.466 52 I HA 0.205 4.376 4.170 0.001 0.000 0.289 52 I C -1.312 174.888 176.117 0.139 0.000 1.026 52 I CA -0.844 60.530 61.300 0.124 0.000 1.078 52 I CB 1.825 39.960 38.000 0.225 0.000 1.249 52 I HN 0.051 nan 8.210 nan 0.000 0.429 53 Y N 4.197 124.563 120.300 0.111 0.000 2.328 53 Y HA 0.685 5.235 4.550 0.001 0.000 0.337 53 Y C 0.436 176.415 175.900 0.132 0.000 1.008 53 Y CA -1.388 56.833 58.100 0.202 0.000 1.129 53 Y CB 0.972 39.510 38.460 0.130 0.000 1.185 53 Y HN 0.629 nan 8.280 nan 0.000 0.476 54 R N 3.376 123.936 120.500 0.099 0.000 3.125 54 R HA -0.117 4.224 4.340 0.001 0.000 0.258 54 R C 0.388 176.575 176.300 -0.188 0.000 0.968 54 R CA 0.450 56.498 56.100 -0.087 0.000 0.656 54 R CB -1.447 28.948 30.300 0.159 0.000 1.251 54 R HN 1.511 nan 8.270 nan 0.000 0.428 55 A N 0.286 122.924 122.820 -0.303 0.000 2.218 55 A HA -0.292 4.028 4.320 0.001 0.000 0.275 55 A C 1.219 178.806 177.584 0.006 0.000 1.351 55 A CA 2.103 54.060 52.037 -0.132 0.000 0.803 55 A CB -1.188 17.599 19.000 -0.356 0.000 1.058 55 A HN 1.619 nan 8.150 nan 0.000 0.358 56 S N -2.731 112.939 115.700 -0.050 0.000 1.610 56 S HA -0.017 4.454 4.470 0.001 0.000 0.134 56 S C -0.108 174.395 174.600 -0.162 0.000 0.563 56 S CA 0.279 58.444 58.200 -0.058 0.000 1.548 56 S CB -0.468 62.713 63.200 -0.032 0.000 0.843 56 S HN 0.533 nan 8.310 nan 0.000 0.275 57 N N 2.622 121.100 118.700 -0.369 0.000 2.401 57 N HA 0.417 5.158 4.740 0.001 0.000 0.255 57 N C -0.699 174.392 175.510 -0.698 0.000 1.110 57 N CA -0.140 52.526 53.050 -0.639 0.000 0.949 57 N CB 1.341 39.167 38.487 -1.102 0.000 1.110 57 N HN 0.521 nan 8.380 nan 0.000 0.490 58 L N 2.315 123.384 121.223 -0.256 0.000 2.439 58 L HA 0.127 4.467 4.340 0.001 0.000 0.269 58 L C 0.546 177.474 176.870 0.098 0.000 1.179 58 L CA -0.016 54.787 54.840 -0.062 0.000 0.828 58 L CB 0.538 42.601 42.059 0.008 0.000 1.106 58 L HN 0.444 nan 8.230 nan 0.000 0.467 59 E N 1.551 121.836 120.200 0.142 0.000 2.249 59 E HA 0.289 4.640 4.350 0.001 0.000 0.280 59 E C -0.631 176.036 176.600 0.112 0.000 1.016 59 E CA -0.302 56.220 56.400 0.203 0.000 0.830 59 E CB 0.870 30.669 29.700 0.165 0.000 1.081 59 E HN 0.599 nan 8.360 nan 0.000 0.395 60 S N 3.158 118.924 115.700 0.110 0.000 2.519 60 S HA 0.424 4.894 4.470 0.001 0.000 0.310 60 S C 0.958 175.586 174.600 0.047 0.000 1.201 60 S CA 0.063 58.305 58.200 0.069 0.000 1.179 60 S CB 0.124 63.359 63.200 0.058 0.000 1.104 60 S HN 0.920 nan 8.310 nan 0.000 0.527 61 G N 2.691 111.514 108.800 0.038 0.000 3.110 61 G HA2 -0.076 3.884 3.960 0.001 0.000 0.205 61 G HA3 -0.076 3.884 3.960 0.001 0.000 0.205 61 G C -0.114 174.796 174.900 0.016 0.000 1.019 61 G CA -0.457 44.658 45.100 0.027 0.000 0.826 61 G HN 0.606 nan 8.290 nan 0.000 0.481 62 I N 3.671 124.241 120.570 0.001 0.000 2.396 62 I HA 0.385 4.556 4.170 0.001 0.000 0.292 62 I C -1.560 174.588 176.117 0.051 0.000 0.999 62 I CA -2.611 58.663 61.300 -0.042 0.000 1.310 62 I CB 0.581 38.478 38.000 -0.172 0.000 1.404 62 I HN 0.024 nan 8.210 nan 0.000 0.496 63 P HA 0.173 nan 4.420 nan 0.000 0.274 63 P C 0.450 177.879 177.300 0.216 0.000 1.256 63 P CA -0.383 62.819 63.100 0.169 0.000 0.795 63 P CB 0.928 32.735 31.700 0.179 0.000 1.038 64 A N 1.541 124.436 122.820 0.126 0.000 2.032 64 A HA -0.233 4.088 4.320 0.001 0.000 0.221 64 A C 2.248 179.877 177.584 0.075 0.000 1.165 64 A CA 1.282 53.372 52.037 0.088 0.000 0.645 64 A CB -0.947 18.078 19.000 0.041 0.000 0.807 64 A HN 0.523 nan 8.150 nan 0.000 0.453 65 R N -1.158 119.379 120.500 0.061 0.000 2.159 65 R HA -0.203 4.138 4.340 0.001 0.000 0.249 65 R C 0.110 176.259 176.300 -0.251 0.000 1.136 65 R CA 1.445 57.457 56.100 -0.146 0.000 0.951 65 R CB -0.728 29.395 30.300 -0.294 0.000 0.876 65 R HN 0.530 nan 8.270 nan 0.000 0.440 66 F N 0.304 120.215 119.950 -0.065 0.000 2.399 66 F HA 0.169 4.696 4.527 0.001 0.000 0.313 66 F C 0.623 176.364 175.800 -0.097 0.000 1.202 66 F CA -0.192 57.747 58.000 -0.103 0.000 1.192 66 F CB 0.827 39.783 39.000 -0.073 0.000 1.256 66 F HN 0.031 nan 8.300 nan 0.000 0.558 67 S N -1.059 114.673 115.700 0.054 0.000 2.697 67 S HA 0.563 5.033 4.470 0.001 0.000 0.313 67 S C -0.843 173.716 174.600 -0.068 0.000 0.954 67 S CA -0.921 57.276 58.200 -0.006 0.000 0.831 67 S CB 0.415 63.598 63.200 -0.028 0.000 1.030 67 S HN 1.045 nan 8.310 nan 0.000 0.466 68 G N 0.664 109.451 108.800 -0.022 0.000 2.597 68 G HA2 0.914 4.874 3.960 0.001 0.000 0.317 68 G HA3 0.914 4.874 3.960 0.001 0.000 0.317 68 G C -0.467 174.476 174.900 0.072 0.000 1.230 68 G CA -0.386 44.722 45.100 0.013 0.000 0.996 68 G HN 1.932 nan 8.290 nan 0.000 0.490 69 S N -2.057 113.742 115.700 0.165 0.000 2.611 69 S HA 0.913 5.384 4.470 0.001 0.000 0.268 69 S C -0.162 174.624 174.600 0.310 0.000 1.156 69 S CA 0.287 58.587 58.200 0.167 0.000 0.817 69 S CB 1.503 64.741 63.200 0.064 0.000 1.122 69 S HN 2.599 nan 8.310 nan 0.000 0.466 70 G N 0.134 109.038 108.800 0.173 0.000 2.302 70 G HA2 0.571 4.532 3.960 0.001 0.000 0.276 70 G HA3 0.571 4.532 3.960 0.001 0.000 0.276 70 G C -0.551 174.206 174.900 -0.239 0.000 1.316 70 G CA 0.509 45.547 45.100 -0.103 0.000 0.988 70 G HN 2.666 nan 8.290 nan 0.000 0.479 71 S N -2.217 112.967 115.700 -0.860 0.000 2.703 71 S HA 0.668 5.138 4.470 0.001 0.000 0.270 71 S C 0.262 174.549 174.600 -0.522 0.000 0.972 71 S CA 0.690 58.647 58.200 -0.405 0.000 0.949 71 S CB 1.158 64.257 63.200 -0.169 0.000 1.209 71 S HN 2.442 nan 8.310 nan 0.000 0.464 72 R N 0.563 120.933 120.500 -0.217 0.000 3.852 72 R HA -0.245 4.095 4.340 0.001 0.000 0.396 72 R C 1.372 177.568 176.300 -0.174 0.000 0.269 72 R CA 3.892 59.895 56.100 -0.161 0.000 1.262 72 R CB -2.165 28.041 30.300 -0.158 0.000 0.922 72 R HN 1.812 nan 8.270 nan 0.000 0.581 73 T N -3.011 111.406 114.554 -0.228 0.000 3.288 73 T HA 0.399 4.750 4.350 0.001 0.000 0.293 73 T C -0.883 173.690 174.700 -0.213 0.000 1.008 73 T CA -0.159 61.855 62.100 -0.143 0.000 0.929 73 T CB 0.269 69.108 68.868 -0.047 0.000 1.152 73 T HN 0.292 nan 8.240 nan 0.000 0.517 74 D N 1.139 121.241 120.400 -0.496 0.000 2.542 74 D HA 0.511 5.151 4.640 0.001 0.000 0.252 74 D C -1.142 174.818 176.300 -0.566 0.000 1.222 74 D CA -0.211 53.580 54.000 -0.348 0.000 0.895 74 D CB 1.410 42.082 40.800 -0.214 0.000 1.207 74 D HN 0.273 nan 8.370 nan 0.000 0.558 75 F N 0.054 120.063 119.950 0.099 0.000 2.620 75 F HA 0.587 5.115 4.527 0.001 0.000 0.320 75 F C 0.383 176.324 175.800 0.235 0.000 1.069 75 F CA -0.607 57.494 58.000 0.169 0.000 0.953 75 F CB 2.538 41.673 39.000 0.225 0.000 1.322 75 F HN -0.118 nan 8.300 nan 0.000 0.479 76 T N 2.374 117.164 114.554 0.392 0.000 3.105 76 T HA 0.368 4.719 4.350 0.001 0.000 0.321 76 T C -1.735 172.809 174.700 -0.261 0.000 1.135 76 T CA -0.471 61.676 62.100 0.078 0.000 1.053 76 T CB 1.705 70.573 68.868 -0.000 0.000 1.133 76 T HN 0.451 nan 8.240 nan 0.000 0.463 77 L N 3.603 124.332 121.223 -0.823 0.000 2.290 77 L HA 0.636 4.976 4.340 0.001 0.000 0.284 77 L C -0.189 176.338 176.870 -0.573 0.000 1.078 77 L CA 0.431 54.613 54.840 -1.097 0.000 0.815 77 L CB 0.777 41.763 42.059 -1.788 0.000 1.162 77 L HN 0.657 nan 8.230 nan 0.000 0.435 78 T N 6.992 121.304 114.554 -0.404 0.000 2.756 78 T HA 0.572 4.922 4.350 0.001 0.000 0.290 78 T C -0.085 174.391 174.700 -0.373 0.000 0.985 78 T CA -0.033 61.880 62.100 -0.311 0.000 0.955 78 T CB 0.375 69.120 68.868 -0.205 0.000 0.930 78 T HN 0.435 nan 8.240 nan 0.000 0.451 79 I N 4.087 124.396 120.570 -0.436 0.000 2.382 79 I HA 0.478 4.648 4.170 0.001 0.000 0.285 79 I C 0.052 175.934 176.117 -0.391 0.000 1.007 79 I CA -0.478 60.468 61.300 -0.590 0.000 1.142 79 I CB 1.063 38.681 38.000 -0.638 0.000 1.289 79 I HN 0.620 nan 8.210 nan 0.000 0.453 80 N N 7.373 125.862 118.700 -0.352 0.000 2.864 80 N HA 0.236 4.977 4.740 0.001 0.000 0.247 80 N C -2.985 172.419 175.510 -0.177 0.000 1.071 80 N CA -0.951 51.967 53.050 -0.220 0.000 1.056 80 N CB 2.346 40.733 38.487 -0.168 0.000 1.661 80 N HN 0.210 nan 8.380 nan 0.000 0.570 81 P HA 0.098 nan 4.420 nan 0.000 0.281 81 P C 0.020 177.234 177.300 -0.143 0.000 1.286 81 P CA -0.105 62.923 63.100 -0.120 0.000 0.772 81 P CB 1.046 32.699 31.700 -0.079 0.000 0.862 82 V N 3.542 123.362 119.914 -0.156 0.000 2.790 82 V HA -0.139 3.982 4.120 0.001 0.000 0.304 82 V C 0.990 177.028 176.094 -0.094 0.000 1.142 82 V CA 1.133 63.343 62.300 -0.150 0.000 1.282 82 V CB -0.504 31.251 31.823 -0.113 0.000 0.877 82 V HN 0.631 nan 8.190 nan 0.000 0.504 83 E N 3.298 123.455 120.200 -0.071 0.000 2.238 83 E HA 0.661 5.011 4.350 0.001 0.000 0.267 83 E C 0.695 177.291 176.600 -0.006 0.000 0.887 83 E CA 0.092 56.474 56.400 -0.030 0.000 0.769 83 E CB 1.765 31.459 29.700 -0.011 0.000 1.187 83 E HN 0.636 nan 8.360 nan 0.000 0.416 84 A N 3.946 126.758 122.820 -0.014 0.000 1.923 84 A HA -0.291 4.030 4.320 0.001 0.000 0.222 84 A C 1.527 179.112 177.584 0.002 0.000 1.258 84 A CA 2.507 54.533 52.037 -0.017 0.000 0.670 84 A CB -0.857 18.127 19.000 -0.028 0.000 0.834 84 A HN 0.806 nan 8.150 nan 0.000 0.470 85 D N -0.944 119.468 120.400 0.021 0.000 2.338 85 D HA -0.042 4.599 4.640 0.001 0.000 0.239 85 D C -0.141 176.209 176.300 0.083 0.000 1.095 85 D CA 0.722 54.746 54.000 0.040 0.000 0.888 85 D CB -0.374 40.452 40.800 0.043 0.000 0.899 85 D HN 0.417 nan 8.370 nan 0.000 0.525 86 D N 0.272 120.732 120.400 0.101 0.000 2.368 86 D HA 0.054 4.694 4.640 0.001 0.000 0.218 86 D C 0.220 176.642 176.300 0.203 0.000 1.112 86 D CA -0.189 53.926 54.000 0.192 0.000 0.834 86 D CB 1.137 42.048 40.800 0.185 0.000 0.953 86 D HN 0.077 nan 8.370 nan 0.000 0.505 87 V N 1.571 121.549 119.914 0.107 0.000 2.409 87 V HA 0.417 4.537 4.120 0.001 0.000 0.270 87 V C 0.651 176.777 176.094 0.053 0.000 1.019 87 V CA 0.239 62.590 62.300 0.084 0.000 1.066 87 V CB -0.084 31.754 31.823 0.025 0.000 1.021 87 V HN 0.254 nan 8.190 nan 0.000 0.476 88 A N 4.670 127.510 122.820 0.034 0.000 2.573 88 A HA 0.805 5.126 4.320 0.001 0.000 0.310 88 A C -0.383 177.055 177.584 -0.242 0.000 1.142 88 A CA -0.590 51.368 52.037 -0.131 0.000 0.620 88 A CB 1.187 20.044 19.000 -0.239 0.000 1.382 88 A HN 0.474 nan 8.150 nan 0.000 0.545 89 T N 0.853 115.192 114.554 -0.360 0.000 2.794 89 T HA 0.621 4.971 4.350 0.001 0.000 0.280 89 T C -1.555 172.820 174.700 -0.542 0.000 0.987 89 T CA 0.249 62.144 62.100 -0.341 0.000 0.993 89 T CB 0.456 69.166 68.868 -0.263 0.000 0.939 89 T HN 0.347 nan 8.240 nan 0.000 0.449 90 Y N 1.986 122.242 120.300 -0.074 0.000 2.356 90 Y HA 0.472 5.022 4.550 0.001 0.000 0.334 90 Y C -0.517 175.464 175.900 0.134 0.000 0.958 90 Y CA -1.104 57.066 58.100 0.116 0.000 1.196 90 Y CB 0.737 39.307 38.460 0.184 0.000 1.137 90 Y HN 0.593 nan 8.280 nan 0.000 0.485 91 Y N 2.159 122.763 120.300 0.506 0.000 2.360 91 Y HA 0.537 5.088 4.550 0.001 0.000 0.337 91 Y C 0.549 176.680 175.900 0.386 0.000 1.039 91 Y CA -1.325 57.051 58.100 0.461 0.000 1.109 91 Y CB 1.027 39.763 38.460 0.460 0.000 1.201 91 Y HN 0.680 nan 8.280 nan 0.000 0.458 92 c N 1.880 120.619 118.600 0.232 0.000 2.345 92 c HA 0.865 5.435 4.570 0.001 0.000 0.370 92 c C -0.609 173.352 174.090 -0.215 0.000 1.209 92 c CA -0.594 55.453 56.329 -0.471 0.000 2.133 92 c CB 1.547 43.400 42.510 -1.096 0.000 2.293 92 c HN 0.867 nan 8.230 nan 0.000 0.544 93 Q N 1.098 120.642 119.800 -0.425 0.000 2.479 93 Q HA 0.459 4.799 4.340 0.001 0.000 0.276 93 Q C -1.946 173.870 176.000 -0.306 0.000 0.989 93 Q CA 0.001 55.579 55.803 -0.374 0.000 0.864 93 Q CB 2.403 30.751 28.738 -0.649 0.000 1.444 93 Q HN 1.043 nan 8.270 nan 0.000 0.388 94 Q N 0.302 119.951 119.800 -0.252 0.000 2.399 94 Q HA 0.752 5.092 4.340 0.001 0.000 0.276 94 Q C -0.888 174.954 176.000 -0.264 0.000 1.098 94 Q CA -0.485 55.194 55.803 -0.207 0.000 0.827 94 Q CB 1.996 30.631 28.738 -0.172 0.000 1.386 94 Q HN 0.529 nan 8.270 nan 0.000 0.443 95 S N 0.135 115.692 115.700 -0.238 0.000 2.701 95 S HA 0.259 4.729 4.470 0.001 0.000 0.228 95 S C -0.341 174.093 174.600 -0.277 0.000 0.948 95 S CA -0.441 57.409 58.200 -0.584 0.000 1.129 95 S CB -0.366 62.413 63.200 -0.702 0.000 1.352 95 S HN 0.647 nan 8.310 nan 0.000 0.446 96 N N 2.271 120.972 118.700 0.001 0.000 2.415 96 N HA 0.157 4.898 4.740 0.001 0.000 0.174 96 N C 0.071 175.634 175.510 0.089 0.000 1.048 96 N CA 0.537 53.760 53.050 0.289 0.000 0.895 96 N CB 0.376 39.017 38.487 0.255 0.000 1.036 96 N HN 0.775 nan 8.380 nan 0.000 0.449 97 E N -0.145 120.045 120.200 -0.017 0.000 2.314 97 E HA 0.158 4.509 4.350 0.001 0.000 0.272 97 E C -1.693 174.903 176.600 -0.007 0.000 0.884 97 E CA -0.705 55.696 56.400 0.001 0.000 0.753 97 E CB 1.305 31.015 29.700 0.017 0.000 1.213 97 E HN 0.073 nan 8.360 nan 0.000 0.432 98 D N 3.828 124.264 120.400 0.059 0.000 2.302 98 D HA 0.250 4.891 4.640 0.001 0.000 0.248 98 D C -1.983 174.379 176.300 0.103 0.000 1.094 98 D CA -1.104 52.978 54.000 0.137 0.000 0.897 98 D CB 1.362 42.253 40.800 0.152 0.000 1.200 98 D HN 0.293 nan 8.370 nan 0.000 0.429 99 P HA 0.167 nan 4.420 nan 0.000 0.284 99 P C -0.571 176.880 177.300 0.252 0.000 1.258 99 P CA -0.424 62.801 63.100 0.208 0.000 0.824 99 P CB 0.685 32.471 31.700 0.143 0.000 1.038 100 Y N 0.650 120.973 120.300 0.038 0.000 2.652 100 Y HA 0.265 4.816 4.550 0.001 0.000 0.344 100 Y C 1.446 177.395 175.900 0.082 0.000 1.254 100 Y CA 0.753 58.869 58.100 0.028 0.000 1.480 100 Y CB -0.195 38.278 38.460 0.021 0.000 1.345 100 Y HN 0.402 nan 8.280 nan 0.000 0.617 101 T N -0.349 114.296 114.554 0.153 0.000 2.942 101 T HA 0.677 5.028 4.350 0.001 0.000 0.327 101 T C -1.035 173.747 174.700 0.135 0.000 1.360 101 T CA -0.991 61.246 62.100 0.229 0.000 1.055 101 T CB 1.186 70.142 68.868 0.146 0.000 1.261 101 T HN 0.187 nan 8.240 nan 0.000 0.485 102 F N 0.370 120.366 119.950 0.077 0.000 2.611 102 F HA 0.874 5.402 4.527 0.001 0.000 0.374 102 F C 1.226 177.095 175.800 0.116 0.000 1.110 102 F CA -0.645 57.413 58.000 0.097 0.000 1.090 102 F CB 0.872 39.913 39.000 0.068 0.000 1.388 102 F HN 1.008 nan 8.300 nan 0.000 0.501 103 G N -1.049 108.001 108.800 0.418 0.000 2.552 103 G HA2 0.447 4.408 3.960 0.001 0.000 0.324 103 G HA3 0.447 4.408 3.960 0.001 0.000 0.324 103 G C 0.583 175.734 174.900 0.420 0.000 1.217 103 G CA -0.447 44.850 45.100 0.328 0.000 0.989 103 G HN 0.880 nan 8.290 nan 0.000 0.490 104 G N -1.122 107.856 108.800 0.297 0.000 2.776 104 G HA2 0.458 4.419 3.960 0.001 0.000 0.209 104 G HA3 0.458 4.419 3.960 0.001 0.000 0.209 104 G C 1.118 176.165 174.900 0.246 0.000 1.145 104 G CA 0.999 46.264 45.100 0.274 0.000 0.791 104 G HN 1.862 nan 8.290 nan 0.000 0.530 105 G N -1.286 107.639 108.800 0.207 0.000 2.915 105 G HA2 0.041 4.002 3.960 0.001 0.000 0.337 105 G HA3 0.041 4.002 3.960 0.001 0.000 0.337 105 G C -0.392 174.431 174.900 -0.128 0.000 1.477 105 G CA -0.092 44.797 45.100 -0.353 0.000 0.916 105 G HN 0.815 nan 8.290 nan 0.000 0.550 106 T N 0.321 114.789 114.554 -0.143 0.000 3.172 106 T HA 0.470 4.821 4.350 0.001 0.000 0.320 106 T C -0.176 174.541 174.700 0.028 0.000 1.085 106 T CA -0.467 61.640 62.100 0.012 0.000 1.052 106 T CB 1.630 70.567 68.868 0.114 0.000 1.107 106 T HN 0.793 nan 8.240 nan 0.000 0.458 107 K N 3.577 123.993 120.400 0.027 0.000 2.285 107 K HA 0.507 4.827 4.320 0.001 0.000 0.286 107 K C -0.511 176.151 176.600 0.104 0.000 1.072 107 K CA -0.746 55.568 56.287 0.045 0.000 0.913 107 K CB 0.374 32.893 32.500 0.033 0.000 1.067 107 K HN 0.384 nan 8.250 nan 0.000 0.479 108 L N 4.682 126.006 121.223 0.168 0.000 2.265 108 L HA 0.317 4.658 4.340 0.001 0.000 0.288 108 L C -0.606 176.343 176.870 0.132 0.000 1.058 108 L CA 0.310 55.259 54.840 0.182 0.000 0.809 108 L CB 0.886 43.144 42.059 0.332 0.000 1.179 108 L HN 0.810 nan 8.230 nan 0.000 0.429 109 E N 4.527 124.792 120.200 0.108 0.000 2.299 109 E HA 0.563 4.914 4.350 0.001 0.000 0.265 109 E C -1.308 175.345 176.600 0.089 0.000 0.911 109 E CA -1.023 55.443 56.400 0.110 0.000 0.789 109 E CB 1.985 31.780 29.700 0.159 0.000 1.246 109 E HN 0.600 nan 8.360 nan 0.000 0.427 110 I N 1.236 121.850 120.570 0.074 0.000 2.460 110 I HA 0.331 4.502 4.170 0.001 0.000 0.298 110 I C -1.060 175.100 176.117 0.072 0.000 0.989 110 I CA -0.689 60.635 61.300 0.039 0.000 1.173 110 I CB 1.304 39.293 38.000 -0.018 0.000 1.338 110 I HN 0.521 nan 8.210 nan 0.000 0.456 111 K N 7.106 127.534 120.400 0.047 0.000 2.201 111 K HA 0.527 4.847 4.320 0.001 0.000 0.278 111 K C -0.357 176.200 176.600 -0.071 0.000 1.027 111 K CA -0.598 55.730 56.287 0.069 0.000 0.909 111 K CB 1.521 34.062 32.500 0.069 0.000 1.062 111 K HN 0.590 nan 8.250 nan 0.000 0.465 112 R N 0.955 121.320 120.500 -0.225 0.000 3.041 112 R HA 0.642 4.982 4.340 0.001 0.000 0.254 112 R C -1.570 174.567 176.300 -0.272 0.000 1.244 112 R CA -0.716 55.183 56.100 -0.335 0.000 1.023 112 R CB 1.375 31.347 30.300 -0.547 0.000 1.332 112 R HN 0.630 nan 8.270 nan 0.000 0.463 113 A N 1.247 123.935 122.820 -0.220 0.000 2.304 113 A HA 0.371 4.692 4.320 0.001 0.000 0.323 113 A C -0.878 176.694 177.584 -0.020 0.000 1.195 113 A CA -0.755 51.243 52.037 -0.064 0.000 0.826 113 A CB 0.656 19.637 19.000 -0.031 0.000 1.184 113 A HN 0.718 nan 8.150 nan 0.000 0.496 114 D N 0.724 121.219 120.400 0.159 0.000 2.461 114 D HA 0.299 4.940 4.640 0.001 0.000 0.231 114 D C 0.196 176.626 176.300 0.216 0.000 1.208 114 D CA 1.605 55.783 54.000 0.297 0.000 0.879 114 D CB 0.582 41.533 40.800 0.251 0.000 1.220 114 D HN 0.813 nan 8.370 nan 0.000 0.480 115 A N 0.495 123.501 122.820 0.309 0.000 2.485 115 A HA 0.559 4.880 4.320 0.001 0.000 0.285 115 A C -0.361 177.413 177.584 0.317 0.000 1.045 115 A CA -0.528 51.654 52.037 0.242 0.000 0.792 115 A CB 1.136 20.246 19.000 0.183 0.000 1.307 115 A HN 0.587 nan 8.150 nan 0.000 0.406 116 A N 4.260 127.228 122.820 0.245 0.000 2.498 116 A HA 0.602 4.923 4.320 0.001 0.000 0.239 116 A C -2.041 175.675 177.584 0.220 0.000 1.068 116 A CA -0.765 51.422 52.037 0.249 0.000 0.766 116 A CB -0.425 18.671 19.000 0.160 0.000 1.003 116 A HN 0.590 nan 8.150 nan 0.000 0.497 117 P HA 0.124 nan 4.420 nan 0.000 0.276 117 P C -0.475 176.909 177.300 0.141 0.000 1.243 117 P CA 0.102 63.329 63.100 0.212 0.000 0.768 117 P CB 0.438 32.181 31.700 0.073 0.000 0.856 118 T N 3.406 118.050 114.554 0.151 0.000 2.775 118 T HA 0.191 4.542 4.350 0.001 0.000 0.287 118 T C 0.702 175.473 174.700 0.118 0.000 0.909 118 T CA -0.197 61.970 62.100 0.110 0.000 1.081 118 T CB -0.201 68.726 68.868 0.099 0.000 0.891 118 T HN 0.120 nan 8.240 nan 0.000 0.544 119 V N 3.663 123.624 119.914 0.079 0.000 2.904 119 V HA 0.692 4.813 4.120 0.001 0.000 0.305 119 V C 0.368 176.497 176.094 0.059 0.000 1.067 119 V CA -0.630 61.708 62.300 0.064 0.000 1.044 119 V CB 1.482 33.303 31.823 -0.003 0.000 1.050 119 V HN 1.062 nan 8.190 nan 0.000 0.475 120 S N 3.035 118.773 115.700 0.064 0.000 2.548 120 S HA 0.683 5.153 4.470 0.001 0.000 0.278 120 S C -1.132 173.389 174.600 -0.131 0.000 1.150 120 S CA -0.597 57.586 58.200 -0.029 0.000 0.907 120 S CB 1.294 64.628 63.200 0.223 0.000 1.108 120 S HN 0.694 nan 8.310 nan 0.000 0.459 121 I N 2.273 122.552 120.570 -0.485 0.000 2.608 121 I HA 0.790 4.961 4.170 0.001 0.000 0.295 121 I C -1.986 173.643 176.117 -0.813 0.000 1.049 121 I CA -1.156 59.922 61.300 -0.372 0.000 1.063 121 I CB 1.414 39.321 38.000 -0.154 0.000 1.248 121 I HN 0.748 nan 8.210 nan 0.000 0.424 122 F N 6.142 125.971 119.950 -0.202 0.000 2.569 122 F HA 0.524 5.051 4.527 0.001 0.000 0.312 122 F C -2.468 173.104 175.800 -0.379 0.000 1.109 122 F CA -2.540 55.277 58.000 -0.305 0.000 0.919 122 F CB 1.390 40.262 39.000 -0.213 0.000 1.211 122 F HN 0.187 nan 8.300 nan 0.000 0.446 123 P HA 0.246 nan 4.420 nan 0.000 0.281 123 P C -2.526 174.718 177.300 -0.093 0.000 1.286 123 P CA -1.201 61.693 63.100 -0.345 0.000 0.772 123 P CB 0.230 31.656 31.700 -0.457 0.000 0.862 124 P HA -0.123 nan 4.420 nan 0.000 0.257 124 P C 0.681 177.902 177.300 -0.131 0.000 1.153 124 P CA 0.846 63.858 63.100 -0.148 0.000 0.762 124 P CB 0.203 31.732 31.700 -0.284 0.000 0.743 125 S N 2.984 118.625 115.700 -0.098 0.000 2.680 125 S HA 0.005 4.475 4.470 0.001 0.000 0.249 125 S C 1.779 176.328 174.600 -0.086 0.000 1.358 125 S CA 0.519 58.676 58.200 -0.072 0.000 0.963 125 S CB 0.052 63.218 63.200 -0.058 0.000 0.984 125 S HN 0.496 nan 8.310 nan 0.000 0.584 126 S N 0.312 115.977 115.700 -0.058 0.000 2.344 126 S HA -0.136 4.335 4.470 0.001 0.000 0.217 126 S C 1.805 176.366 174.600 -0.065 0.000 1.033 126 S CA 1.363 59.530 58.200 -0.055 0.000 1.017 126 S CB -1.142 62.039 63.200 -0.031 0.000 0.941 126 S HN 0.839 nan 8.310 nan 0.000 0.430 127 E N 0.877 121.044 120.200 -0.055 0.000 2.333 127 E HA -0.160 4.190 4.350 0.001 0.000 0.198 127 E C 2.247 178.807 176.600 -0.067 0.000 1.007 127 E CA 0.552 56.920 56.400 -0.053 0.000 0.845 127 E CB -0.141 29.535 29.700 -0.041 0.000 0.766 127 E HN 0.726 nan 8.360 nan 0.000 0.507 128 Q N 0.045 119.793 119.800 -0.088 0.000 2.311 128 Q HA -0.099 4.242 4.340 0.001 0.000 0.203 128 Q C 1.982 177.908 176.000 -0.122 0.000 0.954 128 Q CA 0.511 56.253 55.803 -0.102 0.000 0.885 128 Q CB 0.212 28.878 28.738 -0.119 0.000 0.963 128 Q HN 0.374 nan 8.270 nan 0.000 0.471 129 L N -0.391 120.748 121.223 -0.141 0.000 2.162 129 L HA -0.017 4.323 4.340 0.001 0.000 0.205 129 L C 1.681 178.499 176.870 -0.088 0.000 1.086 129 L CA 0.877 55.626 54.840 -0.152 0.000 0.778 129 L CB -0.173 41.777 42.059 -0.182 0.000 0.928 129 L HN 0.009 nan 8.230 nan 0.000 0.446 130 T N -0.659 113.852 114.554 -0.071 0.000 3.650 130 T HA -0.025 4.326 4.350 0.001 0.000 0.254 130 T C 1.387 176.063 174.700 -0.041 0.000 1.130 130 T CA 0.512 62.585 62.100 -0.046 0.000 0.984 130 T CB -0.141 68.704 68.868 -0.039 0.000 1.039 130 T HN 0.208 nan 8.240 nan 0.000 0.586 131 S N -0.245 115.426 115.700 -0.048 0.000 2.727 131 S HA 0.446 4.917 4.470 0.001 0.000 0.249 131 S C 1.339 175.919 174.600 -0.034 0.000 1.079 131 S CA 0.135 58.312 58.200 -0.040 0.000 0.912 131 S CB 0.932 64.104 63.200 -0.046 0.000 0.861 131 S HN 0.618 nan 8.310 nan 0.000 0.484 132 G N 1.029 109.806 108.800 -0.038 0.000 2.309 132 G HA2 0.273 4.234 3.960 0.001 0.000 0.183 132 G HA3 0.273 4.234 3.960 0.001 0.000 0.183 132 G C -0.023 174.859 174.900 -0.030 0.000 1.063 132 G CA -0.234 44.850 45.100 -0.026 0.000 0.768 132 G HN 0.917 nan 8.290 nan 0.000 0.490 133 G N -1.407 107.363 108.800 -0.049 0.000 2.655 133 G HA2 0.891 4.851 3.960 0.001 0.000 0.296 133 G HA3 0.891 4.851 3.960 0.001 0.000 0.296 133 G C -0.542 174.301 174.900 -0.095 0.000 1.485 133 G CA 0.551 45.618 45.100 -0.056 0.000 0.869 133 G HN 1.790 nan 8.290 nan 0.000 0.540 134 A N 0.378 123.142 122.820 -0.092 0.000 2.340 134 A HA 0.946 5.266 4.320 0.001 0.000 0.331 134 A C -0.035 177.462 177.584 -0.145 0.000 1.140 134 A CA -0.677 51.272 52.037 -0.146 0.000 0.801 134 A CB 1.696 20.663 19.000 -0.056 0.000 1.234 134 A HN 1.466 nan 8.150 nan 0.000 0.469 135 S N 0.624 116.217 115.700 -0.179 0.000 2.536 135 S HA 0.334 4.805 4.470 0.001 0.000 0.246 135 S C -0.920 173.581 174.600 -0.165 0.000 1.077 135 S CA -0.487 57.607 58.200 -0.177 0.000 1.091 135 S CB 1.082 64.202 63.200 -0.133 0.000 1.148 135 S HN 0.692 nan 8.310 nan 0.000 0.447 136 V N 3.121 122.909 119.914 -0.210 0.000 2.465 136 V HA 0.486 4.607 4.120 0.001 0.000 0.279 136 V C 0.161 176.302 176.094 0.080 0.000 1.045 136 V CA -0.565 61.696 62.300 -0.065 0.000 0.938 136 V CB 1.430 33.236 31.823 -0.030 0.000 0.986 136 V HN 0.618 nan 8.190 nan 0.000 0.467 137 V N 4.035 124.023 119.914 0.124 0.000 2.483 137 V HA 0.444 4.564 4.120 0.001 0.000 0.295 137 V C -0.147 176.017 176.094 0.118 0.000 1.035 137 V CA -0.393 61.944 62.300 0.062 0.000 0.896 137 V CB 1.728 33.406 31.823 -0.241 0.000 0.986 137 V HN 1.030 nan 8.190 nan 0.000 0.447 138 c N 6.013 124.628 118.600 0.025 0.000 2.482 138 c HA 0.731 5.301 4.570 0.001 0.000 0.317 138 c C -1.022 173.022 174.090 -0.076 0.000 1.197 138 c CA -0.657 55.641 56.329 -0.052 0.000 1.432 138 c CB 0.510 42.886 42.510 -0.224 0.000 2.062 138 c HN 0.683 nan 8.230 nan 0.000 0.471 139 F N 5.761 125.811 119.950 0.167 0.000 2.426 139 F HA 0.617 5.144 4.527 0.001 0.000 0.348 139 F C -0.120 175.731 175.800 0.086 0.000 1.124 139 F CA -0.951 57.123 58.000 0.123 0.000 1.008 139 F CB 1.424 40.525 39.000 0.168 0.000 1.139 139 F HN 0.263 nan 8.300 nan 0.000 0.452 140 L N 4.811 126.219 121.223 0.308 0.000 2.283 140 L HA 0.352 4.693 4.340 0.001 0.000 0.281 140 L C -0.119 176.947 176.870 0.327 0.000 1.033 140 L CA -0.103 54.893 54.840 0.259 0.000 0.848 140 L CB 0.295 42.467 42.059 0.188 0.000 1.226 140 L HN 0.524 nan 8.230 nan 0.000 0.429 141 N N 2.697 121.548 118.700 0.251 0.000 2.443 141 N HA 0.356 5.097 4.740 0.001 0.000 0.293 141 N C -0.669 174.928 175.510 0.145 0.000 1.159 141 N CA -0.988 52.145 53.050 0.137 0.000 0.904 141 N CB 0.934 39.452 38.487 0.051 0.000 1.214 141 N HN 0.493 nan 8.380 nan 0.000 0.513 142 N N 1.345 120.043 118.700 -0.003 0.000 2.717 142 N HA -0.223 4.517 4.740 0.001 0.000 0.298 142 N C -1.201 174.376 175.510 0.112 0.000 1.128 142 N CA 1.129 54.166 53.050 -0.021 0.000 0.778 142 N CB -1.245 37.247 38.487 0.008 0.000 0.972 142 N HN 0.390 nan 8.380 nan 0.000 0.573 143 F N -0.894 119.136 119.950 0.133 0.000 2.726 143 F HA 0.866 5.394 4.527 0.001 0.000 0.324 143 F C -0.831 175.165 175.800 0.326 0.000 1.140 143 F CA -1.617 56.472 58.000 0.149 0.000 0.964 143 F CB 1.270 40.253 39.000 -0.028 0.000 1.399 143 F HN 0.149 nan 8.300 nan 0.000 0.491 144 Y N -0.093 120.607 120.300 0.667 0.000 2.583 144 Y HA 0.502 5.053 4.550 0.001 0.000 0.330 144 Y C -3.205 173.084 175.900 0.648 0.000 1.185 144 Y CA -1.824 56.633 58.100 0.595 0.000 1.107 144 Y CB 1.960 40.622 38.460 0.337 0.000 1.344 144 Y HN 0.461 nan 8.280 nan 0.000 0.463 145 P HA 0.179 nan 4.420 nan 0.000 0.275 145 P C 0.110 177.361 177.300 -0.081 0.000 1.270 145 P CA -0.041 62.643 63.100 -0.693 0.000 0.791 145 P CB 0.785 32.198 31.700 -0.479 0.000 1.089 146 K N 0.549 120.745 120.400 -0.341 0.000 2.015 146 K HA -0.220 4.100 4.320 0.001 0.000 0.216 146 K C 0.469 176.991 176.600 -0.131 0.000 1.052 146 K CA 1.748 57.679 56.287 -0.593 0.000 0.937 146 K CB -0.758 31.245 32.500 -0.828 0.000 0.719 146 K HN 0.520 nan 8.250 nan 0.000 0.446 147 D N 0.544 120.877 120.400 -0.111 0.000 2.472 147 D HA 0.061 4.701 4.640 0.001 0.000 0.248 147 D C -0.407 175.942 176.300 0.081 0.000 1.174 147 D CA 0.388 54.377 54.000 -0.019 0.000 0.883 147 D CB 0.344 41.121 40.800 -0.039 0.000 1.149 147 D HN 0.286 nan 8.370 nan 0.000 0.488 148 I N 2.680 123.303 120.570 0.089 0.000 3.279 148 I HA 0.436 4.607 4.170 0.001 0.000 0.315 148 I C -1.706 174.441 176.117 0.050 0.000 1.187 148 I CA -1.026 60.249 61.300 -0.041 0.000 0.953 148 I CB 2.112 39.816 38.000 -0.495 0.000 1.279 148 I HN 0.415 nan 8.210 nan 0.000 0.465 149 N N 2.881 121.568 118.700 -0.021 0.000 2.478 149 N HA 0.399 5.139 4.740 0.001 0.000 0.291 149 N C -2.114 173.367 175.510 -0.048 0.000 1.090 149 N CA -0.209 52.848 53.050 0.011 0.000 0.911 149 N CB 2.251 40.751 38.487 0.021 0.000 1.546 149 N HN 0.308 nan 8.380 nan 0.000 0.500 150 V N 2.938 122.824 119.914 -0.048 0.000 2.513 150 V HA 0.523 4.644 4.120 0.001 0.000 0.299 150 V C -0.057 175.996 176.094 -0.067 0.000 1.035 150 V CA -0.659 61.575 62.300 -0.111 0.000 0.889 150 V CB 1.822 33.546 31.823 -0.164 0.000 0.988 150 V HN 0.538 nan 8.190 nan 0.000 0.440 151 K N 3.056 123.392 120.400 -0.108 0.000 2.507 151 K HA 0.403 4.723 4.320 0.001 0.000 0.252 151 K C -1.780 174.786 176.600 -0.057 0.000 0.943 151 K CA -0.521 55.752 56.287 -0.023 0.000 0.808 151 K CB 1.523 34.019 32.500 -0.005 0.000 1.142 151 K HN 0.659 nan 8.250 nan 0.000 0.426 152 W N 3.976 125.282 121.300 0.010 0.000 2.358 152 W HA 0.276 4.937 4.660 0.001 0.000 0.307 152 W C 0.110 176.635 176.519 0.011 0.000 1.203 152 W CA -0.340 57.018 57.345 0.022 0.000 1.279 152 W CB 0.938 30.417 29.460 0.032 0.000 1.264 152 W HN 0.167 nan 8.180 nan 0.000 0.474 153 K N 4.892 125.436 120.400 0.240 0.000 2.293 153 K HA 0.418 4.739 4.320 0.001 0.000 0.267 153 K C -0.772 175.901 176.600 0.122 0.000 1.010 153 K CA -0.783 55.584 56.287 0.133 0.000 0.875 153 K CB 1.288 33.818 32.500 0.050 0.000 1.106 153 K HN 0.476 nan 8.250 nan 0.000 0.450 154 I N 3.842 124.431 120.570 0.033 0.000 2.502 154 I HA 0.159 4.330 4.170 0.001 0.000 0.276 154 I C -1.344 174.683 176.117 -0.151 0.000 1.057 154 I CA -0.220 60.996 61.300 -0.140 0.000 1.163 154 I CB 0.291 38.167 38.000 -0.206 0.000 1.288 154 I HN 0.726 nan 8.210 nan 0.000 0.479 155 D N 5.366 125.677 120.400 -0.148 0.000 2.897 155 D HA -0.122 4.519 4.640 0.001 0.000 0.250 155 D C 1.051 177.323 176.300 -0.046 0.000 1.086 155 D CA 1.404 55.346 54.000 -0.095 0.000 0.799 155 D CB -1.135 39.631 40.800 -0.057 0.000 1.043 155 D HN 1.066 nan 8.370 nan 0.000 0.427 156 G N -0.357 108.420 108.800 -0.038 0.000 2.366 156 G HA2 -0.398 3.562 3.960 0.001 0.000 0.263 156 G HA3 -0.398 3.562 3.960 0.001 0.000 0.263 156 G C 0.577 175.474 174.900 -0.005 0.000 0.986 156 G CA 0.848 45.937 45.100 -0.018 0.000 0.632 156 G HN 1.012 nan 8.290 nan 0.000 0.555 157 S N 0.456 116.153 115.700 -0.005 0.000 2.489 157 S HA 0.446 4.916 4.470 0.001 0.000 0.277 157 S C 0.277 174.891 174.600 0.022 0.000 1.230 157 S CA -0.058 58.146 58.200 0.007 0.000 1.053 157 S CB 1.017 64.221 63.200 0.007 0.000 0.955 157 S HN 0.441 nan 8.310 nan 0.000 0.488 158 E N 3.530 123.750 120.200 0.033 0.000 2.220 158 E HA 0.097 4.448 4.350 0.001 0.000 0.272 158 E C -0.267 176.368 176.600 0.059 0.000 1.099 158 E CA -0.418 56.016 56.400 0.056 0.000 0.907 158 E CB 0.388 30.115 29.700 0.045 0.000 1.022 158 E HN 0.340 nan 8.360 nan 0.000 0.428 159 R N 3.128 123.683 120.500 0.092 0.000 2.254 159 R HA 0.089 4.429 4.340 0.001 0.000 0.318 159 R C 0.544 176.893 176.300 0.082 0.000 1.031 159 R CA 0.079 56.216 56.100 0.063 0.000 0.905 159 R CB 0.810 31.136 30.300 0.043 0.000 1.050 159 R HN 0.610 nan 8.270 nan 0.000 0.456 160 Q N 1.624 121.452 119.800 0.047 0.000 2.423 160 Q HA 0.167 4.507 4.340 0.001 0.000 0.231 160 Q C -0.322 175.698 176.000 0.033 0.000 0.894 160 Q CA 0.399 56.233 55.803 0.052 0.000 0.938 160 Q CB 0.467 29.230 28.738 0.042 0.000 1.079 160 Q HN 0.462 nan 8.270 nan 0.000 0.552 161 N N -0.107 118.598 118.700 0.008 0.000 2.472 161 N HA 0.353 5.093 4.740 0.001 0.000 0.277 161 N C 0.520 176.007 175.510 -0.038 0.000 1.081 161 N CA 1.090 54.136 53.050 -0.007 0.000 0.973 161 N CB 1.325 39.806 38.487 -0.010 0.000 1.105 161 N HN 0.299 nan 8.380 nan 0.000 0.470 162 G N 0.162 108.939 108.800 -0.038 0.000 2.195 162 G HA2 -0.250 3.710 3.960 0.001 0.000 0.224 162 G HA3 -0.250 3.710 3.960 0.001 0.000 0.224 162 G C -0.176 174.683 174.900 -0.068 0.000 0.990 162 G CA -0.215 44.840 45.100 -0.075 0.000 0.639 162 G HN 0.501 nan 8.290 nan 0.000 0.514 163 V N 1.848 121.752 119.914 -0.016 0.000 2.452 163 V HA 0.351 4.471 4.120 0.001 0.000 0.286 163 V C 0.699 176.816 176.094 0.038 0.000 0.995 163 V CA 0.933 63.257 62.300 0.041 0.000 1.116 163 V CB 1.044 32.916 31.823 0.082 0.000 0.954 163 V HN 0.496 nan 8.190 nan 0.000 0.473 164 L N 7.152 128.397 121.223 0.037 0.000 2.343 164 L HA 0.542 4.882 4.340 0.001 0.000 0.278 164 L C 0.070 176.945 176.870 0.008 0.000 0.996 164 L CA -0.236 54.620 54.840 0.026 0.000 0.831 164 L CB 1.087 43.153 42.059 0.011 0.000 1.232 164 L HN 0.652 nan 8.230 nan 0.000 0.413 165 N N 2.845 121.540 118.700 -0.008 0.000 2.489 165 N HA 0.608 5.348 4.740 0.001 0.000 0.284 165 N C -1.142 174.304 175.510 -0.107 0.000 1.158 165 N CA -0.787 52.173 53.050 -0.149 0.000 0.965 165 N CB 1.796 40.211 38.487 -0.121 0.000 1.195 165 N HN 0.388 nan 8.380 nan 0.000 0.506 166 S N 0.256 115.774 115.700 -0.303 0.000 2.586 166 S HA 0.274 4.745 4.470 0.001 0.000 0.296 166 S C -2.067 172.451 174.600 -0.136 0.000 1.120 166 S CA -0.667 57.506 58.200 -0.045 0.000 0.927 166 S CB 0.551 63.759 63.200 0.013 0.000 1.114 166 S HN 0.535 nan 8.310 nan 0.000 0.453 167 W N 2.170 123.525 121.300 0.091 0.000 2.799 167 W HA 0.584 5.245 4.660 0.001 0.000 0.349 167 W C 0.014 176.582 176.519 0.082 0.000 1.100 167 W CA -0.602 56.800 57.345 0.096 0.000 1.174 167 W CB 1.872 31.377 29.460 0.076 0.000 1.427 167 W HN 0.724 nan 8.180 nan 0.000 0.547 168 T N -0.919 113.838 114.554 0.337 0.000 2.863 168 T HA 0.277 4.628 4.350 0.001 0.000 0.285 168 T C -0.325 174.520 174.700 0.242 0.000 1.009 168 T CA -0.724 61.501 62.100 0.208 0.000 0.989 168 T CB 1.807 70.737 68.868 0.103 0.000 1.004 168 T HN 0.258 nan 8.240 nan 0.000 0.455 169 D N 2.381 122.883 120.400 0.171 0.000 2.419 169 D HA -0.000 4.640 4.640 0.001 0.000 0.236 169 D C 0.512 176.850 176.300 0.063 0.000 1.165 169 D CA 0.144 54.242 54.000 0.163 0.000 0.882 169 D CB 0.515 41.369 40.800 0.089 0.000 1.201 169 D HN 0.706 nan 8.370 nan 0.000 0.443 170 Q N 0.920 120.690 119.800 -0.050 0.000 2.348 170 Q HA -0.122 4.218 4.340 0.001 0.000 0.331 170 Q C 0.031 175.899 176.000 -0.221 0.000 1.099 170 Q CA 0.427 55.958 55.803 -0.453 0.000 1.021 170 Q CB 0.454 28.930 28.738 -0.437 0.000 1.166 170 Q HN 0.365 nan 8.270 nan 0.000 0.393 171 D N 0.443 120.701 120.400 -0.237 0.000 2.278 171 D HA -0.070 4.570 4.640 0.001 0.000 0.240 171 D C 0.668 176.906 176.300 -0.103 0.000 1.347 171 D CA 1.015 54.933 54.000 -0.136 0.000 0.945 171 D CB 0.605 41.325 40.800 -0.133 0.000 1.175 171 D HN 0.528 nan 8.370 nan 0.000 0.519 172 S N -1.463 114.196 115.700 -0.068 0.000 2.554 172 S HA 0.035 4.505 4.470 0.001 0.000 0.227 172 S C 1.418 175.993 174.600 -0.042 0.000 1.050 172 S CA 0.077 58.251 58.200 -0.044 0.000 0.927 172 S CB -0.070 63.117 63.200 -0.021 0.000 0.859 172 S HN 0.613 nan 8.310 nan 0.000 0.494 173 K N 2.226 122.596 120.400 -0.049 0.000 2.161 173 K HA 0.059 4.379 4.320 0.001 0.000 0.205 173 K C 0.898 177.464 176.600 -0.056 0.000 1.035 173 K CA 1.333 57.595 56.287 -0.043 0.000 0.970 173 K CB -0.540 31.939 32.500 -0.035 0.000 0.866 173 K HN 0.350 nan 8.250 nan 0.000 0.461 174 D N 0.644 121.003 120.400 -0.069 0.000 2.340 174 D HA 0.043 4.684 4.640 0.001 0.000 0.217 174 D C -0.631 175.597 176.300 -0.119 0.000 1.081 174 D CA -0.055 53.897 54.000 -0.080 0.000 0.842 174 D CB 0.356 41.118 40.800 -0.064 0.000 0.934 174 D HN 0.194 nan 8.370 nan 0.000 0.511 175 S N -0.385 115.234 115.700 -0.134 0.000 3.336 175 S HA -0.203 4.267 4.470 0.001 0.000 0.362 175 S C 0.716 175.168 174.600 -0.248 0.000 0.941 175 S CA 0.892 58.980 58.200 -0.187 0.000 1.297 175 S CB -2.491 60.611 63.200 -0.163 0.000 0.915 175 S HN 0.775 nan 8.310 nan 0.000 0.527 176 T N -2.421 111.979 114.554 -0.256 0.000 2.861 176 T HA 0.815 5.165 4.350 0.001 0.000 0.265 176 T C -0.536 173.870 174.700 -0.490 0.000 1.104 176 T CA -0.580 61.388 62.100 -0.220 0.000 0.987 176 T CB 0.680 69.474 68.868 -0.124 0.000 2.051 176 T HN 0.291 nan 8.240 nan 0.000 0.570 177 Y N -1.058 119.050 120.300 -0.320 0.000 2.565 177 Y HA 0.616 5.167 4.550 0.001 0.000 0.330 177 Y C -0.679 174.594 175.900 -1.044 0.000 1.150 177 Y CA -0.882 56.876 58.100 -0.571 0.000 1.055 177 Y CB 2.486 40.580 38.460 -0.610 0.000 1.337 177 Y HN 0.899 nan 8.280 nan 0.000 0.457 178 S N 3.222 118.694 115.700 -0.381 0.000 2.556 178 S HA 0.789 5.259 4.470 0.001 0.000 0.271 178 S C -1.440 173.227 174.600 0.111 0.000 1.135 178 S CA -0.882 57.199 58.200 -0.199 0.000 0.858 178 S CB 2.314 65.460 63.200 -0.090 0.000 1.114 178 S HN 0.647 nan 8.310 nan 0.000 0.468 179 M N 1.958 121.697 119.600 0.232 0.000 2.531 179 M HA 0.689 5.169 4.480 0.001 0.000 0.286 179 M C -1.432 174.924 176.300 0.094 0.000 1.232 179 M CA -0.325 54.996 55.300 0.034 0.000 0.877 179 M CB 2.137 34.636 32.600 -0.168 0.000 1.726 179 M HN 0.693 nan 8.290 nan 0.000 0.463 180 S N 1.982 117.708 115.700 0.042 0.000 2.566 180 S HA 0.852 5.323 4.470 0.001 0.000 0.298 180 S C -1.295 173.322 174.600 0.029 0.000 1.083 180 S CA -0.359 57.962 58.200 0.203 0.000 0.978 180 S CB 2.127 65.529 63.200 0.338 0.000 1.073 180 S HN 0.838 nan 8.310 nan 0.000 0.491 181 S N 0.871 116.611 115.700 0.067 0.000 2.607 181 S HA 0.851 5.322 4.470 0.001 0.000 0.273 181 S C -1.786 172.970 174.600 0.260 0.000 1.148 181 S CA -0.390 57.893 58.200 0.139 0.000 0.833 181 S CB 1.816 65.098 63.200 0.137 0.000 1.130 181 S HN 0.900 nan 8.310 nan 0.000 0.470 182 T N 2.685 117.437 114.554 0.329 0.000 3.435 182 T HA 0.294 4.645 4.350 0.001 0.000 0.344 182 T C -1.774 172.809 174.700 -0.195 0.000 1.211 182 T CA -0.513 61.680 62.100 0.155 0.000 1.104 182 T CB 1.197 70.068 68.868 0.006 0.000 1.196 182 T HN 0.460 nan 8.240 nan 0.000 0.471 183 L N 3.888 124.664 121.223 -0.745 0.000 2.312 183 L HA 0.440 4.781 4.340 0.001 0.000 0.287 183 L C 0.230 176.838 176.870 -0.436 0.000 1.091 183 L CA 0.286 54.581 54.840 -0.908 0.000 0.846 183 L CB 0.139 41.296 42.059 -1.503 0.000 1.219 183 L HN 0.733 nan 8.230 nan 0.000 0.439 184 T N 6.658 121.050 114.554 -0.270 0.000 2.992 184 T HA 0.449 4.800 4.350 0.001 0.000 0.299 184 T C 0.230 174.855 174.700 -0.124 0.000 1.027 184 T CA -0.269 61.735 62.100 -0.161 0.000 1.001 184 T CB -0.377 68.429 68.868 -0.104 0.000 1.005 184 T HN 0.301 nan 8.240 nan 0.000 0.599 185 L N 1.583 122.742 121.223 -0.105 0.000 2.491 185 L HA 0.696 5.037 4.340 0.001 0.000 0.264 185 L C 1.218 178.072 176.870 -0.025 0.000 1.053 185 L CA -1.127 53.682 54.840 -0.051 0.000 0.858 185 L CB 0.079 42.134 42.059 -0.007 0.000 1.519 185 L HN 0.443 nan 8.230 nan 0.000 0.508 186 T N -3.491 111.068 114.554 0.009 0.000 2.847 186 T HA 0.237 4.587 4.350 0.001 0.000 0.279 186 T C 0.727 175.450 174.700 0.040 0.000 0.984 186 T CA -0.526 61.582 62.100 0.014 0.000 0.988 186 T CB 0.922 69.807 68.868 0.028 0.000 1.040 186 T HN 0.581 nan 8.240 nan 0.000 0.528 187 K N -0.026 120.386 120.400 0.020 0.000 2.217 187 K HA -0.097 4.223 4.320 0.001 0.000 0.202 187 K C 1.200 177.872 176.600 0.119 0.000 1.051 187 K CA 1.149 57.449 56.287 0.021 0.000 0.952 187 K CB -0.175 32.311 32.500 -0.023 0.000 0.736 187 K HN 0.628 nan 8.250 nan 0.000 0.453 188 D N 0.749 121.208 120.400 0.098 0.000 2.091 188 D HA -0.175 4.466 4.640 0.001 0.000 0.199 188 D C 1.402 177.795 176.300 0.155 0.000 0.980 188 D CA 0.922 54.988 54.000 0.111 0.000 0.831 188 D CB -0.140 40.702 40.800 0.070 0.000 0.987 188 D HN 0.364 nan 8.370 nan 0.000 0.460 189 E N -0.507 119.777 120.200 0.140 0.000 2.533 189 E HA -0.188 4.163 4.350 0.001 0.000 0.203 189 E C 1.165 177.891 176.600 0.209 0.000 1.101 189 E CA 0.246 56.740 56.400 0.155 0.000 0.894 189 E CB -0.031 29.719 29.700 0.083 0.000 0.843 189 E HN 0.354 nan 8.360 nan 0.000 0.552 190 Y N 0.119 120.491 120.300 0.120 0.000 2.524 190 Y HA 0.205 4.756 4.550 0.001 0.000 0.270 190 Y C 0.521 176.550 175.900 0.215 0.000 1.094 190 Y CA 0.302 58.505 58.100 0.171 0.000 1.276 190 Y CB 0.812 39.307 38.460 0.058 0.000 1.130 190 Y HN -0.051 nan 8.280 nan 0.000 0.536 191 E N 0.952 121.305 120.200 0.255 0.000 2.542 191 E HA 0.183 4.533 4.350 0.001 0.000 0.224 191 E C 0.720 177.370 176.600 0.082 0.000 1.110 191 E CA -0.145 56.347 56.400 0.154 0.000 1.350 191 E CB 0.375 30.199 29.700 0.206 0.000 1.302 191 E HN 0.277 nan 8.360 nan 0.000 0.435 192 R N 0.502 121.065 120.500 0.105 0.000 2.541 192 R HA 0.140 4.481 4.340 0.001 0.000 0.332 192 R C -0.601 175.492 176.300 -0.347 0.000 0.951 192 R CA 0.092 56.174 56.100 -0.030 0.000 1.136 192 R CB 0.526 30.873 30.300 0.078 0.000 1.449 192 R HN 0.176 nan 8.270 nan 0.000 0.531 193 H N -1.780 117.201 119.070 -0.149 0.000 2.966 193 H HA 0.416 4.973 4.556 0.001 0.000 0.330 193 H C -0.690 174.447 175.328 -0.320 0.000 1.292 193 H CA -0.800 55.099 56.048 -0.249 0.000 1.127 193 H CB 1.414 30.973 29.762 -0.338 0.000 1.863 193 H HN -0.033 nan 8.280 nan 0.000 0.543 194 N N -1.146 117.397 118.700 -0.261 0.000 1.986 194 N HA 0.108 4.848 4.740 0.001 0.000 0.227 194 N C -1.188 174.109 175.510 -0.355 0.000 1.387 194 N CA -0.021 52.863 53.050 -0.276 0.000 0.810 194 N CB 1.150 39.541 38.487 -0.160 0.000 1.140 194 N HN 0.418 nan 8.380 nan 0.000 0.504 195 S N -0.007 115.397 115.700 -0.493 0.000 2.733 195 S HA 0.453 4.924 4.470 0.001 0.000 0.307 195 S C -1.286 172.995 174.600 -0.532 0.000 1.127 195 S CA -0.637 57.325 58.200 -0.397 0.000 1.097 195 S CB 0.214 63.279 63.200 -0.225 0.000 1.003 195 S HN 0.088 nan 8.310 nan 0.000 0.477 196 Y N 1.762 121.891 120.300 -0.285 0.000 2.335 196 Y HA 0.565 5.115 4.550 0.001 0.000 0.339 196 Y C 0.626 176.589 175.900 0.105 0.000 0.987 196 Y CA -0.345 57.699 58.100 -0.093 0.000 1.140 196 Y CB 1.937 40.294 38.460 -0.171 0.000 1.173 196 Y HN 0.606 nan 8.280 nan 0.000 0.486 197 T N 2.329 117.065 114.554 0.303 0.000 2.893 197 T HA 0.280 4.631 4.350 0.001 0.000 0.293 197 T C -1.378 173.347 174.700 0.042 0.000 1.027 197 T CA -0.676 61.527 62.100 0.172 0.000 0.988 197 T CB 1.329 70.232 68.868 0.058 0.000 1.043 197 T HN 0.703 nan 8.240 nan 0.000 0.461 198 c N 4.213 122.687 118.600 -0.210 0.000 2.301 198 c HA 0.478 5.049 4.570 0.001 0.000 0.313 198 c C -0.065 173.830 174.090 -0.324 0.000 1.121 198 c CA -0.552 55.430 56.329 -0.579 0.000 1.507 198 c CB -1.413 40.625 42.510 -0.787 0.000 1.975 198 c HN 0.889 nan 8.230 nan 0.000 0.425 199 E N 3.790 123.839 120.200 -0.252 0.000 2.227 199 E HA 0.535 4.885 4.350 0.001 0.000 0.282 199 E C -0.224 176.282 176.600 -0.157 0.000 1.015 199 E CA -0.161 56.147 56.400 -0.153 0.000 0.823 199 E CB 1.654 31.300 29.700 -0.089 0.000 1.081 199 E HN 0.804 nan 8.360 nan 0.000 0.396 200 A N 3.127 125.873 122.820 -0.124 0.000 2.258 200 A HA 0.349 4.670 4.320 0.001 0.000 0.316 200 A C -0.243 177.299 177.584 -0.071 0.000 1.279 200 A CA -0.598 51.367 52.037 -0.119 0.000 0.876 200 A CB 0.764 19.689 19.000 -0.125 0.000 1.170 200 A HN 0.483 nan 8.150 nan 0.000 0.520 201 T N 3.558 118.076 114.554 -0.060 0.000 2.753 201 T HA 0.453 4.804 4.350 0.001 0.000 0.297 201 T C -0.523 174.197 174.700 0.033 0.000 0.981 201 T CA 0.190 62.281 62.100 -0.016 0.000 0.956 201 T CB -0.202 68.658 68.868 -0.013 0.000 0.936 201 T HN 0.722 nan 8.240 nan 0.000 0.463 202 H N 1.915 120.929 119.070 -0.094 0.000 2.996 202 H HA 0.275 4.831 4.556 0.001 0.000 0.368 202 H C 0.518 175.816 175.328 -0.051 0.000 1.185 202 H CA -0.824 55.163 56.048 -0.102 0.000 1.160 202 H CB 1.698 31.365 29.762 -0.159 0.000 1.820 202 H HN 0.359 nan 8.280 nan 0.000 0.547 203 K N 1.092 121.163 120.400 -0.548 0.000 2.211 203 K HA -0.100 4.220 4.320 0.001 0.000 0.204 203 K C 1.678 178.072 176.600 -0.344 0.000 1.047 203 K CA 2.168 58.221 56.287 -0.389 0.000 0.935 203 K CB -0.437 31.867 32.500 -0.327 0.000 0.728 203 K HN 0.692 nan 8.250 nan 0.000 0.452 204 T N -2.624 111.620 114.554 -0.517 0.000 3.052 204 T HA -0.043 4.308 4.350 0.001 0.000 0.270 204 T C 0.820 175.495 174.700 -0.043 0.000 1.147 204 T CA 0.731 62.745 62.100 -0.144 0.000 1.089 204 T CB -0.213 68.702 68.868 0.078 0.000 0.875 204 T HN 0.097 nan 8.240 nan 0.000 0.541 205 S N -1.787 113.879 115.700 -0.056 0.000 2.565 205 S HA 0.468 4.938 4.470 0.001 0.000 0.269 205 S C 0.647 175.232 174.600 -0.025 0.000 1.153 205 S CA -0.399 57.790 58.200 -0.018 0.000 0.835 205 S CB 1.488 64.695 63.200 0.013 0.000 1.122 205 S HN 0.145 nan 8.310 nan 0.000 0.462 206 T N 2.060 116.605 114.554 -0.015 0.000 2.684 206 T HA 0.077 4.428 4.350 0.001 0.000 0.253 206 T C 0.868 175.561 174.700 -0.011 0.000 1.057 206 T CA 1.226 63.317 62.100 -0.015 0.000 1.162 206 T CB -0.649 68.213 68.868 -0.011 0.000 0.868 206 T HN 0.935 nan 8.240 nan 0.000 0.409 207 S N 3.963 119.660 115.700 -0.006 0.000 2.525 207 S HA 0.214 4.685 4.470 0.001 0.000 0.285 207 S C -2.502 172.095 174.600 -0.005 0.000 1.283 207 S CA -1.305 56.891 58.200 -0.006 0.000 1.072 207 S CB 0.098 63.296 63.200 -0.003 0.000 0.867 207 S HN 0.234 nan 8.310 nan 0.000 0.492 208 P HA 0.272 nan 4.420 nan 0.000 0.276 208 P C -0.357 176.931 177.300 -0.019 0.000 1.230 208 P CA -0.502 62.589 63.100 -0.015 0.000 0.776 208 P CB 0.457 32.144 31.700 -0.023 0.000 0.888 209 I N 3.107 123.665 120.570 -0.021 0.000 2.581 209 I HA 0.060 4.230 4.170 0.001 0.000 0.285 209 I C 0.400 176.489 176.117 -0.046 0.000 1.129 209 I CA -0.063 61.223 61.300 -0.024 0.000 1.397 209 I CB 0.428 38.418 38.000 -0.016 0.000 1.399 209 I HN 0.045 nan 8.210 nan 0.000 0.537 210 V N 7.939 127.830 119.914 -0.038 0.000 2.409 210 V HA 0.383 4.503 4.120 0.001 0.000 0.291 210 V C 0.018 176.086 176.094 -0.043 0.000 1.020 210 V CA -0.736 61.535 62.300 -0.050 0.000 0.848 210 V CB 1.693 33.494 31.823 -0.036 0.000 0.990 210 V HN 0.555 nan 8.190 nan 0.000 0.430 211 K N 3.485 123.847 120.400 -0.064 0.000 2.345 211 K HA 0.791 5.111 4.320 0.001 0.000 0.255 211 K C -0.404 176.189 176.600 -0.012 0.000 0.934 211 K CA -0.248 56.009 56.287 -0.050 0.000 0.801 211 K CB 2.232 34.681 32.500 -0.085 0.000 1.137 211 K HN 0.887 nan 8.250 nan 0.000 0.424 212 S N 1.536 117.273 115.700 0.062 0.000 2.672 212 S HA 0.826 5.297 4.470 0.001 0.000 0.271 212 S C -1.203 173.589 174.600 0.320 0.000 1.171 212 S CA -0.822 57.496 58.200 0.196 0.000 0.817 212 S CB 1.404 64.675 63.200 0.120 0.000 1.150 212 S HN 0.514 nan 8.310 nan 0.000 0.478 213 F N -0.753 119.250 119.950 0.087 0.000 2.773 213 F HA 0.805 5.332 4.527 0.001 0.000 0.314 213 F C -2.097 173.790 175.800 0.145 0.000 1.160 213 F CA -1.087 56.964 58.000 0.084 0.000 0.920 213 F CB 0.424 39.466 39.000 0.071 0.000 1.323 213 F HN 0.714 nan 8.300 nan 0.000 0.457 214 N N 0.753 119.296 118.700 -0.262 0.000 2.272 214 N HA 0.573 5.314 4.740 0.001 0.000 0.305 214 N C -1.221 174.155 175.510 -0.224 0.000 1.103 214 N CA -1.150 51.690 53.050 -0.351 0.000 0.791 214 N CB 2.362 40.760 38.487 -0.149 0.000 1.356 214 N HN 0.813 nan 8.380 nan 0.000 0.486 215 R N 0.000 120.389 120.500 -0.185 0.000 2.786 215 R HA 0.000 4.341 4.340 0.001 0.000 0.208 215 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 215 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535