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 1vkd_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXKVFTEKIP NIPWEERPEG YTGPVWRYSK NPIIGRNPVP KGARVFNSAV DATA SEQUENCE VPYNGEFVGV FRIDHKNTRP FLHFGRSKDG INWEIEPEEI QWVDVNGEPF DATA SEQUENCE QPSYAYDPRV VKIEDTYYIT FCTDDHGPTI GVGXTKDFKT FVRLPNAYVP DATA SEQUENCE FNRNGVLFPR KINGKYVXLN RPSDNGHTPF GDIFLSESPD XIHWGNHRFV DATA SEQUENCE LGRSSYNWWE NLKIGAGPYP IETSEGWLLI YHGVTLTCNG YVYSFGAALL DATA SEQUENCE DLDDPSKVLY RSRYYLLTPE EEYETVGFVP NVVFPCAALC DADTGRVAIY DATA SEQUENCE YGAADTHVAL AFGYIDEIVD FVKRNS 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.315 175.328 -0.021 0.000 0.993 0 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 0 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 3 V N 4.407 124.124 119.914 -0.329 0.000 2.448 3 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 3 V C -0.579 175.362 176.094 -0.256 0.000 1.025 3 V CA -0.614 61.581 62.300 -0.175 0.000 0.859 3 V CB 1.185 32.987 31.823 -0.035 0.000 0.988 3 V HN 0.625 nan 8.190 nan 0.000 0.431 4 F N 3.632 123.602 119.950 0.032 0.000 2.509 4 F HA 0.486 5.013 4.527 -0.000 0.000 0.344 4 F C 1.044 176.912 175.800 0.113 0.000 1.197 4 F CA -0.336 57.696 58.000 0.053 0.000 1.294 4 F CB 0.267 39.281 39.000 0.022 0.000 1.643 4 F HN 0.640 nan 8.300 nan 0.000 0.596 5 T N -3.109 111.570 114.554 0.208 0.000 2.742 5 T HA 0.489 4.840 4.350 -0.000 0.000 0.282 5 T C -0.214 174.585 174.700 0.164 0.000 1.025 5 T CA -1.171 61.063 62.100 0.223 0.000 1.020 5 T CB 1.641 70.642 68.868 0.222 0.000 1.317 5 T HN 0.053 nan 8.240 nan 0.000 0.538 6 E N 0.865 121.168 120.200 0.172 0.000 2.374 6 E HA 0.247 4.597 4.350 -0.000 0.000 0.260 6 E C -0.365 176.295 176.600 0.099 0.000 1.101 6 E CA -0.484 55.995 56.400 0.131 0.000 0.907 6 E CB 0.785 30.573 29.700 0.146 0.000 1.014 6 E HN 0.481 nan 8.360 nan 0.000 0.427 7 K N 1.492 121.933 120.400 0.068 0.000 2.379 7 K HA 0.229 4.549 4.320 -0.000 0.000 0.284 7 K C 0.038 176.674 176.600 0.061 0.000 1.044 7 K CA 0.296 56.612 56.287 0.048 0.000 0.974 7 K CB 0.219 32.736 32.500 0.027 0.000 0.962 7 K HN 0.342 nan 8.250 nan 0.000 0.474 8 I N 5.282 125.894 120.570 0.069 0.000 2.782 8 I HA 0.132 4.302 4.170 -0.000 0.000 0.279 8 I C -1.702 174.468 176.117 0.088 0.000 1.247 8 I CA -1.808 59.554 61.300 0.102 0.000 1.062 8 I CB 1.299 39.418 38.000 0.198 0.000 1.421 8 I HN 0.421 nan 8.210 nan 0.000 0.558 9 P HA -0.165 nan 4.420 nan 0.000 0.218 9 P C 0.618 177.956 177.300 0.063 0.000 1.148 9 P CA 1.573 64.692 63.100 0.032 0.000 0.822 9 P CB -0.028 31.683 31.700 0.019 0.000 0.784 10 N N -0.417 118.361 118.700 0.130 0.000 2.295 10 N HA 0.038 4.778 4.740 -0.000 0.000 0.221 10 N C 0.536 176.251 175.510 0.341 0.000 1.129 10 N CA -0.742 52.428 53.050 0.200 0.000 0.836 10 N CB -1.110 37.498 38.487 0.201 0.000 1.040 10 N HN 0.189 nan 8.380 nan 0.000 0.494 11 I N 1.944 122.692 120.570 0.298 0.000 2.919 11 I HA -0.053 4.117 4.170 -0.000 0.000 0.303 11 I C -1.735 174.432 176.117 0.083 0.000 1.221 11 I CA -0.921 60.524 61.300 0.242 0.000 1.444 11 I CB 0.564 38.663 38.000 0.166 0.000 1.331 11 I HN 0.042 nan 8.210 nan 0.000 0.572 12 P HA -0.057 nan 4.420 nan 0.000 0.262 12 P C -1.224 176.099 177.300 0.039 0.000 1.182 12 P CA 0.321 63.387 63.100 -0.056 0.000 0.761 12 P CB 0.236 31.872 31.700 -0.105 0.000 0.795 13 W N 3.082 124.055 121.300 -0.546 0.000 3.372 13 W HA 0.367 5.027 4.660 -0.000 0.000 0.315 13 W C -1.741 174.196 176.519 -0.971 0.000 1.223 13 W CA -0.600 56.155 57.345 -0.983 0.000 1.202 13 W CB 2.574 31.768 29.460 -0.444 0.000 1.367 13 W HN 0.379 nan 8.180 nan 0.000 0.531 14 E N 3.083 121.934 120.200 -2.249 0.000 2.290 14 E HA 0.169 4.519 4.350 -0.000 0.000 0.274 14 E C -0.879 175.135 176.600 -0.978 0.000 0.889 14 E CA -0.411 55.349 56.400 -1.067 0.000 0.760 14 E CB 2.245 31.775 29.700 -0.284 0.000 1.206 14 E HN 0.442 nan 8.360 nan 0.000 0.419 15 E N 2.245 122.173 120.200 -0.453 0.000 2.418 15 E HA 0.011 4.361 4.350 -0.000 0.000 0.261 15 E C 0.109 176.439 176.600 -0.451 0.000 1.070 15 E CA 0.039 56.327 56.400 -0.186 0.000 0.931 15 E CB 0.618 30.307 29.700 -0.019 0.000 0.954 15 E HN 0.396 nan 8.360 nan 0.000 0.439 16 R N 2.352 122.283 120.500 -0.949 0.000 2.643 16 R HA 0.200 4.540 4.340 -0.000 0.000 0.270 16 R C -2.382 173.479 176.300 -0.731 0.000 1.061 16 R CA -1.348 53.712 56.100 -1.733 0.000 1.107 16 R CB -0.357 28.847 30.300 -1.827 0.000 0.999 16 R HN 0.108 nan 8.270 nan 0.000 0.460 17 P HA -0.076 nan 4.420 nan 0.000 0.267 17 P C -0.776 176.432 177.300 -0.153 0.000 1.200 17 P CA -0.034 62.903 63.100 -0.272 0.000 0.772 17 P CB 0.477 32.041 31.700 -0.227 0.000 0.855 18 E N 1.270 121.414 120.200 -0.094 0.000 2.465 18 E HA 0.131 4.481 4.350 -0.000 0.000 0.260 18 E C 1.133 177.724 176.600 -0.015 0.000 0.980 18 E CA 0.912 57.280 56.400 -0.053 0.000 0.927 18 E CB -0.321 29.356 29.700 -0.039 0.000 0.934 18 E HN 0.775 nan 8.360 nan 0.000 0.459 19 G N 3.735 112.529 108.800 -0.010 0.000 2.168 19 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 19 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 19 G C -0.171 174.743 174.900 0.024 0.000 0.977 19 G CA 0.583 45.684 45.100 0.002 0.000 0.659 19 G HN 0.643 nan 8.290 nan 0.000 0.533 20 Y N 2.107 122.347 120.300 -0.100 0.000 2.465 20 Y HA 0.401 4.951 4.550 0.000 0.000 0.331 20 Y C 1.880 177.751 175.900 -0.047 0.000 1.102 20 Y CA 0.959 59.007 58.100 -0.086 0.000 1.358 20 Y CB 1.055 39.425 38.460 -0.150 0.000 1.213 20 Y HN 0.254 nan 8.280 nan 0.000 0.525 21 T N 1.143 115.332 114.554 -0.609 0.000 3.037 21 T HA 0.279 4.629 4.350 -0.000 0.000 0.252 21 T C 1.004 175.463 174.700 -0.402 0.000 1.073 21 T CA 0.295 62.171 62.100 -0.373 0.000 1.091 21 T CB -0.404 68.322 68.868 -0.235 0.000 0.935 21 T HN 0.739 nan 8.240 nan 0.000 0.488 22 G N 2.662 110.965 108.800 -0.828 0.000 2.636 22 G HA2 0.428 4.388 3.960 -0.000 0.000 0.246 22 G HA3 0.428 4.388 3.960 -0.000 0.000 0.246 22 G C -1.147 173.763 174.900 0.018 0.000 1.216 22 G CA -1.104 43.770 45.100 -0.376 0.000 0.854 22 G HN 0.138 nan 8.290 nan 0.000 0.572 23 P HA 0.029 nan 4.420 nan 0.000 0.225 23 P C 0.152 177.551 177.300 0.165 0.000 1.156 23 P CA 0.516 63.639 63.100 0.039 0.000 0.787 23 P CB 0.477 32.005 31.700 -0.287 0.000 0.802 24 V N 0.450 120.457 119.914 0.156 0.000 2.760 24 V HA 0.445 4.565 4.120 -0.000 0.000 0.309 24 V C -1.341 174.885 176.094 0.220 0.000 1.077 24 V CA -0.668 61.626 62.300 -0.009 0.000 0.910 24 V CB 2.225 33.972 31.823 -0.125 0.000 1.008 24 V HN 0.137 nan 8.190 nan 0.000 0.424 25 W N 3.120 124.419 121.300 -0.002 0.000 2.936 25 W HA 0.841 5.500 4.660 -0.000 0.000 0.338 25 W C -0.493 175.945 176.519 -0.135 0.000 1.121 25 W CA -1.205 56.012 57.345 -0.213 0.000 1.209 25 W CB 0.862 30.009 29.460 -0.522 0.000 1.420 25 W HN 0.369 nan 8.180 nan 0.000 0.516 26 R N 1.706 122.238 120.500 0.054 0.000 2.594 26 R HA 0.114 4.454 4.340 -0.000 0.000 0.272 26 R C -0.518 175.890 176.300 0.179 0.000 1.074 26 R CA -0.803 55.347 56.100 0.083 0.000 1.105 26 R CB 0.352 30.761 30.300 0.181 0.000 1.008 26 R HN 0.555 nan 8.270 nan 0.000 0.472 27 Y N 2.099 122.360 120.300 -0.065 0.000 2.632 27 Y HA -0.124 4.426 4.550 -0.000 0.000 0.329 27 Y C 1.374 177.310 175.900 0.060 0.000 1.174 27 Y CA -0.156 57.995 58.100 0.085 0.000 1.469 27 Y CB 0.603 39.044 38.460 -0.032 0.000 1.242 27 Y HN 0.773 nan 8.280 nan 0.000 0.540 28 S N 3.832 119.445 115.700 -0.144 0.000 2.469 28 S HA -0.110 4.360 4.470 -0.000 0.000 0.238 28 S C 0.962 175.300 174.600 -0.437 0.000 0.998 28 S CA 1.117 59.181 58.200 -0.227 0.000 0.957 28 S CB -0.220 62.890 63.200 -0.150 0.000 0.764 28 S HN 0.755 nan 8.310 nan 0.000 0.514 29 K N 1.186 120.987 120.400 -0.999 0.000 2.437 29 K HA 0.258 4.578 4.320 -0.000 0.000 0.205 29 K C -0.484 175.789 176.600 -0.546 0.000 1.026 29 K CA -0.383 55.437 56.287 -0.779 0.000 1.153 29 K CB -0.027 32.006 32.500 -0.779 0.000 0.863 29 K HN 0.279 nan 8.250 nan 0.000 0.502 30 N N 3.230 121.649 118.700 -0.468 0.000 2.441 30 N HA 0.054 4.794 4.740 -0.000 0.000 0.251 30 N C -2.288 172.783 175.510 -0.731 0.000 1.242 30 N CA -0.847 51.888 53.050 -0.525 0.000 0.898 30 N CB 0.262 38.349 38.487 -0.667 0.000 1.100 30 N HN 0.090 nan 8.380 nan 0.000 0.443 31 P HA 0.240 nan 4.420 nan 0.000 0.281 31 P C 0.792 177.950 177.300 -0.236 0.000 1.264 31 P CA -0.417 62.315 63.100 -0.614 0.000 0.824 31 P CB 0.822 32.135 31.700 -0.645 0.000 1.092 32 I N -1.483 119.038 120.570 -0.081 0.000 3.030 32 I HA 0.356 4.526 4.170 -0.000 0.000 0.270 32 I C 0.867 177.031 176.117 0.077 0.000 1.211 32 I CA 0.643 61.985 61.300 0.069 0.000 1.479 32 I CB 0.138 38.249 38.000 0.184 0.000 1.105 32 I HN 0.140 nan 8.210 nan 0.000 0.447 33 I N -0.481 120.120 120.570 0.052 0.000 2.947 33 I HA 0.605 4.775 4.170 -0.000 0.000 0.301 33 I C -0.136 176.033 176.117 0.086 0.000 1.453 33 I CA -0.256 61.074 61.300 0.051 0.000 0.984 33 I CB 1.998 40.013 38.000 0.024 0.000 1.333 33 I HN 0.153 nan 8.210 nan 0.000 0.475 34 G N 3.926 112.770 108.800 0.074 0.000 3.353 34 G HA2 0.207 4.167 3.960 -0.000 0.000 0.127 34 G HA3 0.207 4.167 3.960 -0.000 0.000 0.127 34 G C -0.798 174.090 174.900 -0.019 0.000 1.167 34 G CA -0.640 44.507 45.100 0.079 0.000 1.459 34 G HN 0.461 nan 8.290 nan 0.000 0.702 35 R N 1.913 122.402 120.500 -0.019 0.000 2.491 35 R HA 0.232 4.572 4.340 -0.000 0.000 0.283 35 R C -0.171 176.095 176.300 -0.055 0.000 1.072 35 R CA -0.083 55.981 56.100 -0.059 0.000 1.048 35 R CB 0.121 30.402 30.300 -0.032 0.000 0.983 35 R HN 0.578 nan 8.270 nan 0.000 0.450 36 N N 2.039 120.691 118.700 -0.080 0.000 2.688 36 N HA -0.142 4.598 4.740 -0.000 0.000 0.258 36 N C -1.760 173.693 175.510 -0.096 0.000 1.016 36 N CA 0.430 53.427 53.050 -0.089 0.000 0.747 36 N CB -0.706 37.739 38.487 -0.070 0.000 0.895 36 N HN 0.548 nan 8.380 nan 0.000 0.543 37 P HA -0.063 nan 4.420 nan 0.000 0.220 37 P C 0.808 178.017 177.300 -0.153 0.000 1.152 37 P CA 1.206 64.225 63.100 -0.135 0.000 0.812 37 P CB 0.408 32.001 31.700 -0.179 0.000 0.792 38 V N -6.913 112.892 119.914 -0.182 0.000 3.159 38 V HA 0.468 4.588 4.120 -0.000 0.000 0.308 38 V C -2.160 173.827 176.094 -0.179 0.000 1.190 38 V CA -2.240 59.955 62.300 -0.176 0.000 1.037 38 V CB 1.175 32.870 31.823 -0.213 0.000 1.060 38 V HN -0.378 nan 8.190 nan 0.000 0.437 39 P HA -0.114 nan 4.420 nan 0.000 0.216 39 P C 1.132 178.319 177.300 -0.189 0.000 1.154 39 P CA 1.928 64.945 63.100 -0.138 0.000 0.865 39 P CB 0.077 31.712 31.700 -0.108 0.000 0.789 40 K N -1.134 119.097 120.400 -0.283 0.000 2.444 40 K HA 0.162 4.482 4.320 -0.000 0.000 0.193 40 K C 1.166 177.457 176.600 -0.515 0.000 1.024 40 K CA 0.045 56.081 56.287 -0.418 0.000 1.077 40 K CB -0.047 32.090 32.500 -0.604 0.000 0.833 40 K HN 0.126 nan 8.250 nan 0.000 0.517 41 G N -0.137 108.427 108.800 -0.393 0.000 2.348 41 G HA2 0.416 4.376 3.960 -0.000 0.000 0.312 41 G HA3 0.416 4.376 3.960 -0.000 0.000 0.312 41 G C 0.409 175.206 174.900 -0.172 0.000 1.126 41 G CA -0.414 44.505 45.100 -0.302 0.000 0.865 41 G HN 0.105 nan 8.290 nan 0.000 0.474 42 A N 2.711 125.462 122.820 -0.116 0.000 1.920 42 A HA 0.499 4.819 4.320 -0.000 0.000 0.209 42 A C 1.226 178.739 177.584 -0.118 0.000 1.229 42 A CA 0.545 52.515 52.037 -0.113 0.000 0.671 42 A CB 0.326 19.250 19.000 -0.125 0.000 0.886 42 A HN 0.573 nan 8.150 nan 0.000 0.461 43 R N -1.910 118.540 120.500 -0.084 0.000 2.566 43 R HA 0.521 4.861 4.340 -0.000 0.000 0.271 43 R C -1.850 174.517 176.300 0.111 0.000 1.071 43 R CA -0.293 55.783 56.100 -0.040 0.000 0.915 43 R CB 2.602 32.811 30.300 -0.151 0.000 1.228 43 R HN 0.128 nan 8.270 nan 0.000 0.449 44 V N 4.993 124.965 119.914 0.096 0.000 2.459 44 V HA 0.635 4.755 4.120 -0.000 0.000 0.295 44 V C -0.970 175.263 176.094 0.231 0.000 1.029 44 V CA -0.132 62.219 62.300 0.085 0.000 0.874 44 V CB 1.183 32.971 31.823 -0.059 0.000 0.985 44 V HN 0.833 nan 8.190 nan 0.000 0.438 45 F N 3.025 122.960 119.950 -0.024 0.000 3.145 45 F HA 0.508 5.035 4.527 -0.000 0.000 0.358 45 F C -0.131 175.677 175.800 0.013 0.000 1.216 45 F CA -0.902 57.090 58.000 -0.013 0.000 0.984 45 F CB -0.708 38.260 39.000 -0.052 0.000 1.479 45 F HN 0.395 nan 8.300 nan 0.000 0.506 46 N N 1.185 119.685 118.700 -0.334 0.000 2.269 46 N HA 0.657 5.397 4.740 -0.000 0.000 0.304 46 N C -1.172 174.211 175.510 -0.211 0.000 1.072 46 N CA -0.625 52.318 53.050 -0.179 0.000 0.802 46 N CB 1.988 40.351 38.487 -0.206 0.000 1.348 46 N HN 0.208 nan 8.380 nan 0.000 0.484 47 S N -0.108 115.421 115.700 -0.285 0.000 2.737 47 S HA 0.577 5.047 4.470 -0.000 0.000 0.269 47 S C -1.044 173.194 174.600 -0.604 0.000 1.150 47 S CA -0.917 56.835 58.200 -0.748 0.000 1.077 47 S CB 1.070 63.805 63.200 -0.774 0.000 1.075 47 S HN 0.621 nan 8.310 nan 0.000 0.476 48 A N 3.564 126.043 122.820 -0.569 0.000 2.366 48 A HA 0.690 5.010 4.320 -0.000 0.000 0.322 48 A C -0.251 177.115 177.584 -0.365 0.000 1.397 48 A CA -0.593 51.275 52.037 -0.283 0.000 0.984 48 A CB 0.086 19.044 19.000 -0.070 0.000 1.149 48 A HN 0.922 nan 8.150 nan 0.000 0.540 49 V N 3.742 123.447 119.914 -0.347 0.000 2.483 49 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 49 V C 0.079 176.226 176.094 0.088 0.000 1.035 49 V CA -0.345 61.791 62.300 -0.273 0.000 0.896 49 V CB 1.543 32.989 31.823 -0.629 0.000 0.986 49 V HN 0.914 nan 8.190 nan 0.000 0.447 50 V N 2.812 122.843 119.914 0.194 0.000 3.007 50 V HA 0.756 4.876 4.120 -0.000 0.000 0.311 50 V C -2.919 173.382 176.094 0.345 0.000 1.120 50 V CA -2.850 59.649 62.300 0.332 0.000 0.980 50 V CB 2.125 34.183 31.823 0.392 0.000 1.033 50 V HN 0.655 nan 8.190 nan 0.000 0.429 51 P HA 0.360 nan 4.420 nan 0.000 0.275 51 P C -1.615 175.780 177.300 0.159 0.000 1.227 51 P CA 0.289 63.438 63.100 0.082 0.000 0.781 51 P CB 0.125 31.857 31.700 0.053 0.000 0.906 52 Y N 2.667 122.874 120.300 -0.155 0.000 2.362 52 Y HA 0.313 4.863 4.550 -0.000 0.000 0.326 52 Y C 0.132 175.973 175.900 -0.100 0.000 1.083 52 Y CA -0.712 57.342 58.100 -0.076 0.000 1.073 52 Y CB 1.067 39.411 38.460 -0.193 0.000 1.211 52 Y HN 0.428 nan 8.280 nan 0.000 0.433 53 N N 4.019 122.428 118.700 -0.485 0.000 2.758 53 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 53 N C 0.774 176.140 175.510 -0.240 0.000 1.076 53 N CA 2.073 54.861 53.050 -0.437 0.000 0.696 53 N CB -1.125 37.019 38.487 -0.572 0.000 0.979 53 N HN 1.644 nan 8.380 nan 0.000 0.550 54 G N -1.939 106.726 108.800 -0.224 0.000 2.184 54 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.264 54 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.264 54 G C 0.220 174.942 174.900 -0.298 0.000 0.975 54 G CA 1.018 45.993 45.100 -0.208 0.000 0.642 54 G HN 0.650 nan 8.290 nan 0.000 0.536 55 E N -1.836 118.140 120.200 -0.374 0.000 2.489 55 E HA 0.797 5.147 4.350 -0.000 0.000 0.201 55 E C -1.004 175.118 176.600 -0.797 0.000 0.752 55 E CA -1.036 55.087 56.400 -0.461 0.000 0.948 55 E CB 0.978 30.595 29.700 -0.139 0.000 1.871 55 E HN 0.105 nan 8.360 nan 0.000 0.383 56 F N 0.745 120.671 119.950 -0.040 0.000 2.565 56 F HA 0.494 5.021 4.527 -0.000 0.000 0.313 56 F C -0.320 175.479 175.800 -0.001 0.000 1.091 56 F CA -0.938 57.066 58.000 0.006 0.000 0.915 56 F CB 1.814 40.804 39.000 -0.017 0.000 1.208 56 F HN 0.182 nan 8.300 nan 0.000 0.453 57 V N -0.588 119.441 119.914 0.191 0.000 3.141 57 V HA 1.113 5.233 4.120 -0.000 0.000 0.312 57 V C -0.583 175.515 176.094 0.007 0.000 1.157 57 V CA -0.817 61.482 62.300 -0.001 0.000 1.041 57 V CB 1.605 33.143 31.823 -0.474 0.000 1.071 57 V HN 1.070 nan 8.190 nan 0.000 0.441 58 G N -0.273 108.377 108.800 -0.250 0.000 2.698 58 G HA2 0.606 4.566 3.960 -0.000 0.000 0.293 58 G HA3 0.606 4.566 3.960 -0.000 0.000 0.293 58 G C -1.830 172.831 174.900 -0.398 0.000 1.437 58 G CA -0.566 44.229 45.100 -0.508 0.000 0.852 58 G HN 1.121 nan 8.290 nan 0.000 0.499 59 V N 0.928 120.617 119.914 -0.376 0.000 2.370 59 V HA 0.582 4.702 4.120 -0.000 0.000 0.283 59 V C -0.942 174.912 176.094 -0.399 0.000 1.023 59 V CA -0.481 61.747 62.300 -0.121 0.000 0.857 59 V CB 0.684 32.577 31.823 0.117 0.000 0.985 59 V HN 0.507 nan 8.190 nan 0.000 0.443 60 F N 3.387 123.270 119.950 -0.111 0.000 2.469 60 F HA 0.564 5.091 4.527 0.000 0.000 0.332 60 F C 0.496 176.240 175.800 -0.095 0.000 1.103 60 F CA -0.721 57.178 58.000 -0.169 0.000 0.979 60 F CB 1.546 40.406 39.000 -0.234 0.000 1.137 60 F HN 0.334 nan 8.300 nan 0.000 0.463 61 R N 4.652 125.132 120.500 -0.034 0.000 2.267 61 R HA 0.528 4.868 4.340 -0.000 0.000 0.319 61 R C -1.309 174.895 176.300 -0.159 0.000 1.067 61 R CA -0.062 55.970 56.100 -0.113 0.000 0.936 61 R CB 0.146 30.248 30.300 -0.329 0.000 1.006 61 R HN 0.751 nan 8.270 nan 0.000 0.452 62 I N 4.246 124.816 120.570 -0.000 0.000 2.410 62 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 62 I C -0.687 175.524 176.117 0.156 0.000 1.009 62 I CA -1.023 60.276 61.300 -0.001 0.000 1.111 62 I CB 1.918 39.806 38.000 -0.187 0.000 1.262 62 I HN 0.472 nan 8.210 nan 0.000 0.443 63 D N 5.732 126.211 120.400 0.131 0.000 2.371 63 D HA 0.148 4.788 4.640 -0.000 0.000 0.256 63 D C 0.383 176.801 176.300 0.198 0.000 1.193 63 D CA 0.335 54.419 54.000 0.139 0.000 0.881 63 D CB 0.503 41.304 40.800 0.001 0.000 1.143 63 D HN 0.403 nan 8.370 nan 0.000 0.473 64 H N 1.192 120.304 119.070 0.069 0.000 2.598 64 H HA 0.097 4.653 4.556 -0.000 0.000 0.371 64 H C 0.964 176.267 175.328 -0.042 0.000 1.468 64 H CA -0.396 55.638 56.048 -0.024 0.000 1.454 64 H CB 1.068 30.795 29.762 -0.059 0.000 1.579 64 H HN 0.220 nan 8.280 nan 0.000 0.611 65 K N 1.091 121.513 120.400 0.036 0.000 2.611 65 K HA -0.073 4.247 4.320 -0.000 0.000 0.193 65 K C 0.514 177.133 176.600 0.031 0.000 1.026 65 K CA 0.311 56.596 56.287 -0.004 0.000 1.063 65 K CB -0.039 32.435 32.500 -0.044 0.000 0.839 65 K HN 0.470 nan 8.250 nan 0.000 0.505 66 N N -0.553 118.198 118.700 0.085 0.000 2.187 66 N HA -0.012 4.728 4.740 -0.000 0.000 0.212 66 N C -0.136 175.414 175.510 0.066 0.000 1.152 66 N CA 0.058 53.156 53.050 0.080 0.000 0.872 66 N CB 0.511 39.064 38.487 0.110 0.000 1.025 66 N HN -0.130 nan 8.380 nan 0.000 0.514 67 T N -0.855 113.722 114.554 0.039 0.000 7.578 67 T HA -0.272 4.078 4.350 -0.000 0.000 0.299 67 T C 0.181 174.879 174.700 -0.004 0.000 2.097 67 T CA 0.959 63.040 62.100 -0.032 0.000 3.248 67 T CB -1.372 67.475 68.868 -0.034 0.000 2.014 67 T HN 0.566 nan 8.240 nan 0.000 1.198 68 R N 2.513 123.061 120.500 0.079 0.000 2.442 68 R HA 0.288 4.628 4.340 -0.000 0.000 0.291 68 R C -2.469 173.879 176.300 0.080 0.000 1.069 68 R CA -1.572 54.557 56.100 0.048 0.000 1.022 68 R CB 0.630 31.011 30.300 0.135 0.000 0.976 68 R HN 0.151 nan 8.270 nan 0.000 0.443 69 P HA 0.214 nan 4.420 nan 0.000 0.285 69 P C -1.201 176.016 177.300 -0.137 0.000 1.259 69 P CA -0.021 63.069 63.100 -0.015 0.000 0.794 69 P CB 0.769 32.436 31.700 -0.055 0.000 0.940 70 F N 0.715 120.628 119.950 -0.061 0.000 2.613 70 F HA 0.455 4.982 4.527 -0.000 0.000 0.314 70 F C 0.089 175.956 175.800 0.112 0.000 1.075 70 F CA -0.995 56.987 58.000 -0.030 0.000 0.945 70 F CB 1.442 40.349 39.000 -0.155 0.000 1.310 70 F HN 0.011 nan 8.300 nan 0.000 0.467 71 L N 2.804 124.165 121.223 0.231 0.000 2.282 71 L HA 0.488 4.828 4.340 -0.000 0.000 0.288 71 L C -0.506 176.456 176.870 0.154 0.000 1.033 71 L CA -0.478 54.471 54.840 0.182 0.000 0.807 71 L CB 0.919 43.009 42.059 0.051 0.000 1.209 71 L HN 0.566 nan 8.230 nan 0.000 0.423 72 H N 2.343 121.472 119.070 0.099 0.000 2.569 72 H HA 0.309 4.865 4.556 -0.000 0.000 0.357 72 H C -1.119 174.310 175.328 0.168 0.000 1.153 72 H CA -0.670 55.431 56.048 0.088 0.000 1.193 72 H CB 2.989 32.787 29.762 0.061 0.000 1.602 72 H HN 0.381 nan 8.280 nan 0.000 0.523 73 F N 1.270 121.266 119.950 0.077 0.000 2.384 73 F HA 0.455 4.982 4.527 -0.000 0.000 0.338 73 F C 0.270 176.191 175.800 0.202 0.000 1.103 73 F CA -0.001 58.079 58.000 0.132 0.000 1.157 73 F CB 1.010 40.040 39.000 0.050 0.000 1.167 73 F HN 0.551 nan 8.300 nan 0.000 0.529 74 G N 4.953 113.472 108.800 -0.469 0.000 2.619 74 G HA2 0.683 4.643 3.960 -0.000 0.000 0.296 74 G HA3 0.683 4.643 3.960 -0.000 0.000 0.296 74 G C -1.729 173.046 174.900 -0.208 0.000 1.334 74 G CA -1.103 43.862 45.100 -0.225 0.000 0.934 74 G HN 0.697 nan 8.290 nan 0.000 0.476 75 R N -0.350 120.223 120.500 0.121 0.000 2.750 75 R HA 0.785 5.125 4.340 -0.000 0.000 0.281 75 R C -1.063 175.147 176.300 -0.150 0.000 0.972 75 R CA -0.762 55.372 56.100 0.057 0.000 0.912 75 R CB 2.447 32.778 30.300 0.052 0.000 1.187 75 R HN 0.530 nan 8.270 nan 0.000 0.464 76 S N 0.290 115.709 115.700 -0.467 0.000 2.543 76 S HA 0.246 4.716 4.470 -0.000 0.000 0.271 76 S C -0.063 174.384 174.600 -0.255 0.000 1.148 76 S CA -0.705 57.079 58.200 -0.693 0.000 0.914 76 S CB 1.651 63.762 63.200 -1.815 0.000 1.096 76 S HN 0.673 nan 8.310 nan 0.000 0.471 77 K N 1.071 121.376 120.400 -0.158 0.000 2.103 77 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 77 K C 0.716 177.397 176.600 0.133 0.000 1.052 77 K CA 1.674 57.956 56.287 -0.009 0.000 0.945 77 K CB 0.091 32.573 32.500 -0.029 0.000 0.722 77 K HN 0.714 nan 8.250 nan 0.000 0.443 78 D N -2.446 117.948 120.400 -0.010 0.000 2.474 78 D HA 0.089 4.729 4.640 -0.000 0.000 0.213 78 D C 0.984 177.073 176.300 -0.351 0.000 1.120 78 D CA 0.601 54.586 54.000 -0.026 0.000 0.836 78 D CB 0.619 41.387 40.800 -0.053 0.000 1.019 78 D HN 0.167 nan 8.370 nan 0.000 0.507 79 G N 0.726 109.196 108.800 -0.550 0.000 2.179 79 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 79 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 79 G C 0.837 175.681 174.900 -0.094 0.000 0.977 79 G CA 0.605 45.360 45.100 -0.575 0.000 0.641 79 G HN 0.440 nan 8.290 nan 0.000 0.533 80 I N -0.240 120.201 120.570 -0.215 0.000 3.812 80 I HA 0.206 4.376 4.170 -0.000 0.000 0.292 80 I C 0.606 176.743 176.117 0.034 0.000 1.206 80 I CA -0.093 61.217 61.300 0.015 0.000 1.370 80 I CB 0.141 38.111 38.000 -0.049 0.000 1.328 80 I HN 0.006 nan 8.210 nan 0.000 0.453 81 N N 1.191 119.791 118.700 -0.165 0.000 2.439 81 N HA 0.159 4.899 4.740 -0.000 0.000 0.249 81 N C -1.623 173.719 175.510 -0.280 0.000 1.003 81 N CA -0.079 52.906 53.050 -0.108 0.000 0.942 81 N CB 0.805 39.246 38.487 -0.077 0.000 1.115 81 N HN 0.057 nan 8.380 nan 0.000 0.505 82 W N 0.859 122.134 121.300 -0.040 0.000 2.520 82 W HA 0.315 4.975 4.660 -0.000 0.000 0.323 82 W C 0.388 176.826 176.519 -0.135 0.000 1.062 82 W CA -0.662 56.624 57.345 -0.098 0.000 1.215 82 W CB 1.323 30.670 29.460 -0.189 0.000 1.340 82 W HN 0.182 nan 8.180 nan 0.000 0.516 83 E N 4.013 124.270 120.200 0.095 0.000 2.092 83 E HA 0.357 4.707 4.350 -0.000 0.000 0.271 83 E C -0.598 176.006 176.600 0.008 0.000 0.919 83 E CA -0.500 55.919 56.400 0.031 0.000 0.760 83 E CB 1.245 30.956 29.700 0.018 0.000 1.106 83 E HN 0.295 nan 8.360 nan 0.000 0.408 84 I N 2.909 123.430 120.570 -0.080 0.000 2.359 84 I HA 0.114 4.284 4.170 -0.000 0.000 0.294 84 I C 0.705 176.806 176.117 -0.026 0.000 0.987 84 I CA -0.851 60.356 61.300 -0.155 0.000 1.225 84 I CB 1.198 38.975 38.000 -0.372 0.000 1.366 84 I HN 0.269 nan 8.210 nan 0.000 0.466 85 E N 7.530 127.774 120.200 0.073 0.000 2.414 85 E HA 0.012 4.362 4.350 -0.000 0.000 0.263 85 E C -1.616 175.079 176.600 0.158 0.000 1.000 85 E CA -1.213 55.260 56.400 0.122 0.000 0.914 85 E CB 0.505 30.301 29.700 0.159 0.000 0.948 85 E HN 0.386 nan 8.360 nan 0.000 0.444 86 P HA -0.057 nan 4.420 nan 0.000 0.225 86 P C 0.065 177.441 177.300 0.127 0.000 1.156 86 P CA 1.164 64.299 63.100 0.058 0.000 0.787 86 P CB 0.638 32.333 31.700 -0.007 0.000 0.802 87 E N 0.611 120.845 120.200 0.056 0.000 2.235 87 E HA 0.167 4.517 4.350 -0.000 0.000 0.265 87 E C 0.413 176.768 176.600 -0.409 0.000 0.940 87 E CA -0.763 55.583 56.400 -0.091 0.000 0.819 87 E CB 1.591 31.247 29.700 -0.074 0.000 1.206 87 E HN 0.282 nan 8.360 nan 0.000 0.409 88 E N 1.540 121.410 120.200 -0.551 0.000 2.392 88 E HA 0.151 4.502 4.350 -0.000 0.000 0.259 88 E C -0.100 176.284 176.600 -0.360 0.000 1.108 88 E CA -0.395 55.622 56.400 -0.639 0.000 0.916 88 E CB 0.653 30.235 29.700 -0.196 0.000 0.989 88 E HN 0.372 nan 8.360 nan 0.000 0.432 89 I N 1.924 122.257 120.570 -0.395 0.000 2.710 89 I HA -0.104 4.066 4.170 -0.000 0.000 0.286 89 I C 0.636 176.449 176.117 -0.508 0.000 1.181 89 I CA 0.338 61.266 61.300 -0.620 0.000 1.430 89 I CB 0.405 37.785 38.000 -1.035 0.000 1.367 89 I HN 0.361 nan 8.210 nan 0.000 0.577 90 Q N 5.634 125.150 119.800 -0.474 0.000 2.290 90 Q HA 0.276 4.616 4.340 -0.000 0.000 0.259 90 Q C -1.372 174.463 176.000 -0.275 0.000 0.941 90 Q CA -0.277 55.384 55.803 -0.236 0.000 0.912 90 Q CB 1.508 30.184 28.738 -0.103 0.000 1.244 90 Q HN 0.413 nan 8.270 nan 0.000 0.441 91 W N 2.508 123.791 121.300 -0.029 0.000 2.520 91 W HA 0.540 5.200 4.660 -0.000 0.000 0.323 91 W C 0.072 176.647 176.519 0.094 0.000 1.062 91 W CA -0.746 56.617 57.345 0.029 0.000 1.215 91 W CB 1.294 30.725 29.460 -0.049 0.000 1.340 91 W HN 0.288 nan 8.180 nan 0.000 0.516 92 V N -0.121 120.013 119.914 0.366 0.000 2.919 92 V HA 0.643 4.763 4.120 -0.000 0.000 0.316 92 V C -0.190 176.119 176.094 0.358 0.000 1.077 92 V CA -1.033 61.444 62.300 0.295 0.000 0.977 92 V CB 1.452 33.374 31.823 0.164 0.000 1.039 92 V HN 0.598 nan 8.190 nan 0.000 0.441 93 D N 1.575 122.149 120.400 0.290 0.000 2.433 93 D HA 0.217 4.857 4.640 -0.000 0.000 0.255 93 D C 1.307 177.682 176.300 0.124 0.000 1.226 93 D CA 0.144 54.277 54.000 0.223 0.000 1.015 93 D CB 1.082 41.853 40.800 -0.050 0.000 1.091 93 D HN 0.810 nan 8.370 nan 0.000 0.527 94 V N -2.225 117.737 119.914 0.079 0.000 2.867 94 V HA -0.144 3.976 4.120 -0.000 0.000 0.260 94 V C 1.177 177.287 176.094 0.026 0.000 1.099 94 V CA 1.302 63.633 62.300 0.052 0.000 1.122 94 V CB -0.890 30.954 31.823 0.035 0.000 0.708 94 V HN 0.468 nan 8.190 nan 0.000 0.490 95 N N 0.892 119.599 118.700 0.011 0.000 2.398 95 N HA 0.155 4.895 4.740 -0.000 0.000 0.188 95 N C 1.623 177.142 175.510 0.015 0.000 1.122 95 N CA 1.018 54.069 53.050 0.002 0.000 0.866 95 N CB 0.864 39.340 38.487 -0.018 0.000 0.970 95 N HN 0.792 nan 8.380 nan 0.000 0.462 96 G N 0.932 109.754 108.800 0.036 0.000 2.179 96 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 96 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 96 G C -0.062 174.868 174.900 0.051 0.000 0.977 96 G CA -0.075 45.051 45.100 0.045 0.000 0.641 96 G HN 0.259 nan 8.290 nan 0.000 0.533 97 E N 1.146 121.373 120.200 0.045 0.000 2.366 97 E HA 0.339 4.689 4.350 -0.000 0.000 0.266 97 E C -2.316 174.347 176.600 0.105 0.000 1.051 97 E CA -1.902 54.527 56.400 0.048 0.000 0.884 97 E CB 0.636 30.341 29.700 0.008 0.000 1.006 97 E HN 0.137 nan 8.360 nan 0.000 0.417 98 P HA -0.052 nan 4.420 nan 0.000 0.264 98 P C -0.426 177.033 177.300 0.264 0.000 1.183 98 P CA 0.445 63.644 63.100 0.166 0.000 0.763 98 P CB 0.114 31.884 31.700 0.117 0.000 0.807 99 F N 2.740 122.750 119.950 0.100 0.000 2.577 99 F HA 0.288 4.815 4.527 -0.000 0.000 0.359 99 F C -0.401 175.450 175.800 0.085 0.000 1.535 99 F CA -0.921 57.125 58.000 0.077 0.000 1.093 99 F CB 0.030 39.078 39.000 0.080 0.000 1.613 99 F HN 0.128 nan 8.300 nan 0.000 0.558 100 Q N 3.300 123.189 119.800 0.148 0.000 2.296 100 Q HA 0.433 4.773 4.340 -0.000 0.000 0.262 100 Q C -2.377 173.551 176.000 -0.120 0.000 0.981 100 Q CA -1.527 54.300 55.803 0.041 0.000 0.905 100 Q CB 0.956 29.747 28.738 0.088 0.000 1.186 100 Q HN 0.214 nan 8.270 nan 0.000 0.399 101 P HA 0.032 nan 4.420 nan 0.000 0.268 101 P C 0.007 177.168 177.300 -0.231 0.000 1.205 101 P CA -0.042 62.877 63.100 -0.301 0.000 0.771 101 P CB 1.104 32.581 31.700 -0.371 0.000 0.858 102 S N 2.130 117.670 115.700 -0.266 0.000 2.370 102 S HA -0.095 4.375 4.470 -0.000 0.000 0.226 102 S C 0.405 174.876 174.600 -0.215 0.000 1.033 102 S CA 1.289 59.352 58.200 -0.229 0.000 1.011 102 S CB -0.461 62.568 63.200 -0.285 0.000 0.852 102 S HN 0.569 nan 8.310 nan 0.000 0.457 103 Y N -2.051 118.118 120.300 -0.219 0.000 2.638 103 Y HA 0.767 5.317 4.550 -0.000 0.000 0.335 103 Y C -0.951 174.836 175.900 -0.188 0.000 1.155 103 Y CA -1.701 56.226 58.100 -0.288 0.000 1.046 103 Y CB 0.874 39.222 38.460 -0.188 0.000 1.303 103 Y HN 0.055 nan 8.280 nan 0.000 0.460 104 A N 2.027 124.961 122.820 0.191 0.000 2.540 104 A HA 0.783 5.103 4.320 -0.000 0.000 0.297 104 A C -2.035 175.664 177.584 0.193 0.000 1.056 104 A CA -0.524 51.580 52.037 0.111 0.000 0.700 104 A CB 0.891 19.732 19.000 -0.265 0.000 1.280 104 A HN 1.554 nan 8.150 nan 0.000 0.398 105 Y N -1.035 119.333 120.300 0.112 0.000 2.840 105 Y HA 0.746 5.296 4.550 -0.000 0.000 0.324 105 Y C 0.049 175.992 175.900 0.072 0.000 1.378 105 Y CA -0.442 57.666 58.100 0.013 0.000 1.077 105 Y CB 0.529 38.944 38.460 -0.074 0.000 1.361 105 Y HN 0.689 nan 8.280 nan 0.000 0.459 106 D N 0.457 120.974 120.400 0.194 0.000 2.746 106 D HA -0.104 4.536 4.640 -0.000 0.000 0.236 106 D C -2.685 173.707 176.300 0.152 0.000 1.129 106 D CA 0.531 54.631 54.000 0.167 0.000 0.691 106 D CB -0.639 40.238 40.800 0.129 0.000 1.077 106 D HN 0.506 nan 8.370 nan 0.000 0.432 107 P HA 0.381 nan 4.420 nan 0.000 0.274 107 P C -0.297 177.094 177.300 0.150 0.000 1.231 107 P CA -0.074 63.126 63.100 0.166 0.000 0.790 107 P CB 0.774 32.539 31.700 0.108 0.000 0.951 108 R N 0.794 121.409 120.500 0.191 0.000 2.673 108 R HA 0.632 4.972 4.340 -0.000 0.000 0.281 108 R C -1.239 175.209 176.300 0.247 0.000 0.991 108 R CA -0.869 55.346 56.100 0.193 0.000 0.896 108 R CB 1.922 32.333 30.300 0.186 0.000 1.201 108 R HN 0.187 nan 8.270 nan 0.000 0.457 109 V N 2.737 122.815 119.914 0.273 0.000 2.531 109 V HA 0.669 4.789 4.120 -0.000 0.000 0.301 109 V C -1.156 175.141 176.094 0.338 0.000 1.034 109 V CA -0.767 61.734 62.300 0.335 0.000 0.865 109 V CB 1.994 34.034 31.823 0.361 0.000 0.995 109 V HN 0.494 nan 8.190 nan 0.000 0.424 110 V N 5.243 125.311 119.914 0.258 0.000 2.733 110 V HA 0.532 4.652 4.120 -0.000 0.000 0.306 110 V C -0.462 175.684 176.094 0.086 0.000 1.084 110 V CA -0.745 61.543 62.300 -0.021 0.000 0.905 110 V CB 1.984 33.657 31.823 -0.250 0.000 1.010 110 V HN 0.912 nan 8.190 nan 0.000 0.424 111 K N 6.392 126.779 120.400 -0.022 0.000 2.258 111 K HA 0.597 4.917 4.320 -0.000 0.000 0.284 111 K C -1.095 175.481 176.600 -0.040 0.000 1.051 111 K CA -0.384 55.802 56.287 -0.169 0.000 0.923 111 K CB 0.751 33.032 32.500 -0.365 0.000 1.046 111 K HN 0.704 nan 8.250 nan 0.000 0.474 112 I N 4.997 125.616 120.570 0.082 0.000 2.410 112 I HA 0.108 4.278 4.170 -0.000 0.000 0.286 112 I C 0.213 176.415 176.117 0.141 0.000 1.009 112 I CA -0.459 60.941 61.300 0.167 0.000 1.111 112 I CB 1.601 39.779 38.000 0.297 0.000 1.262 112 I HN 0.948 nan 8.210 nan 0.000 0.443 113 E N 3.218 123.469 120.200 0.084 0.000 3.296 113 E HA -0.330 4.020 4.350 -0.000 0.000 0.422 113 E C 0.190 176.791 176.600 0.002 0.000 1.557 113 E CA 2.023 58.458 56.400 0.059 0.000 1.302 113 E CB -0.560 29.194 29.700 0.090 0.000 1.497 113 E HN 0.937 nan 8.360 nan 0.000 0.467 114 D N 0.519 120.922 120.400 0.005 0.000 2.363 114 D HA 0.112 4.752 4.640 -0.000 0.000 0.214 114 D C -0.096 176.142 176.300 -0.103 0.000 1.093 114 D CA 0.379 54.359 54.000 -0.032 0.000 0.837 114 D CB 0.448 41.253 40.800 0.008 0.000 0.948 114 D HN 0.112 nan 8.370 nan 0.000 0.507 115 T N 0.198 114.659 114.554 -0.154 0.000 2.861 115 T HA 0.316 4.666 4.350 -0.000 0.000 0.287 115 T C -1.083 173.388 174.700 -0.382 0.000 1.003 115 T CA -0.548 61.395 62.100 -0.262 0.000 0.977 115 T CB 1.203 69.901 68.868 -0.282 0.000 0.996 115 T HN -0.101 nan 8.240 nan 0.000 0.448 116 Y N 2.082 122.217 120.300 -0.275 0.000 2.383 116 Y HA 0.403 4.953 4.550 0.000 0.000 0.344 116 Y C -0.101 175.616 175.900 -0.304 0.000 0.986 116 Y CA -0.690 57.306 58.100 -0.174 0.000 1.175 116 Y CB 0.270 38.606 38.460 -0.207 0.000 1.152 116 Y HN 0.564 nan 8.280 nan 0.000 0.511 117 Y N 3.660 124.055 120.300 0.159 0.000 2.310 117 Y HA 0.526 5.076 4.550 0.000 0.000 0.326 117 Y C -0.045 175.990 175.900 0.225 0.000 1.151 117 Y CA -0.741 57.452 58.100 0.155 0.000 1.195 117 Y CB 0.930 39.444 38.460 0.090 0.000 1.210 117 Y HN 0.371 nan 8.280 nan 0.000 0.483 118 I N 3.217 124.031 120.570 0.406 0.000 2.439 118 I HA 0.334 4.504 4.170 -0.000 0.000 0.285 118 I C -0.461 175.872 176.117 0.359 0.000 1.021 118 I CA -0.632 60.925 61.300 0.429 0.000 1.091 118 I CB 1.740 40.098 38.000 0.596 0.000 1.242 118 I HN 0.604 nan 8.210 nan 0.000 0.439 119 T N 2.747 117.453 114.554 0.252 0.000 2.945 119 T HA 0.874 5.224 4.350 -0.000 0.000 0.286 119 T C -0.553 174.244 174.700 0.161 0.000 1.025 119 T CA -0.636 61.487 62.100 0.039 0.000 1.039 119 T CB 1.921 70.767 68.868 -0.036 0.000 1.068 119 T HN 0.448 nan 8.240 nan 0.000 0.497 120 F N -2.031 117.863 119.950 -0.093 0.000 2.773 120 F HA 0.655 5.182 4.527 0.000 0.000 0.314 120 F C -1.000 174.664 175.800 -0.227 0.000 1.160 120 F CA -1.907 56.010 58.000 -0.138 0.000 0.920 120 F CB 0.500 39.411 39.000 -0.148 0.000 1.323 120 F HN 0.847 nan 8.300 nan 0.000 0.457 121 C N 1.688 120.894 119.300 -0.156 0.000 2.307 121 C HA 0.835 5.295 4.460 -0.000 0.000 0.340 121 C C 0.013 174.873 174.990 -0.217 0.000 1.275 121 C CA 0.479 59.272 59.018 -0.374 0.000 1.811 121 C CB -0.022 27.239 27.740 -0.797 0.000 2.372 121 C HN 1.020 nan 8.230 nan 0.000 0.531 122 T N 2.674 117.126 114.554 -0.170 0.000 2.812 122 T HA 0.384 4.734 4.350 -0.000 0.000 0.294 122 T C -1.530 172.937 174.700 -0.388 0.000 1.159 122 T CA -0.342 61.609 62.100 -0.248 0.000 1.008 122 T CB 1.613 70.381 68.868 -0.167 0.000 1.289 122 T HN 0.793 nan 8.240 nan 0.000 0.514 123 D N 0.810 120.745 120.400 -0.775 0.000 2.210 123 D HA 0.450 5.090 4.640 -0.000 0.000 0.249 123 D C -0.970 175.149 176.300 -0.302 0.000 1.078 123 D CA -0.164 53.527 54.000 -0.514 0.000 0.875 123 D CB 0.912 41.304 40.800 -0.679 0.000 1.175 123 D HN 0.347 nan 8.370 nan 0.000 0.440 124 D N 2.304 122.599 120.400 -0.174 0.000 2.621 124 D HA 0.134 4.774 4.640 -0.000 0.000 0.274 124 D C -0.950 175.373 176.300 0.037 0.000 1.215 124 D CA -0.505 53.447 54.000 -0.079 0.000 0.810 124 D CB -0.581 40.181 40.800 -0.063 0.000 1.248 124 D HN 0.630 nan 8.370 nan 0.000 0.517 125 H N 0.002 119.025 119.070 -0.078 0.000 2.770 125 H HA -0.008 4.548 4.556 -0.000 0.000 0.309 125 H C 0.582 175.890 175.328 -0.034 0.000 1.206 125 H CA 1.525 57.553 56.048 -0.033 0.000 1.147 125 H CB -1.104 28.633 29.762 -0.042 0.000 1.422 125 H HN 0.672 nan 8.280 nan 0.000 0.420 126 G N -2.062 106.779 108.800 0.069 0.000 2.335 126 G HA2 0.164 4.123 3.960 -0.000 0.000 0.592 126 G HA3 0.164 4.123 3.960 -0.000 0.000 0.592 126 G C -3.134 171.817 174.900 0.084 0.000 1.442 126 G CA -0.847 44.359 45.100 0.175 0.000 0.976 126 G HN 0.166 nan 8.290 nan 0.000 0.652 127 P HA 0.424 nan 4.420 nan 0.000 0.268 127 P C -0.019 177.292 177.300 0.018 0.000 1.204 127 P CA 0.504 63.709 63.100 0.174 0.000 0.768 127 P CB 1.660 33.517 31.700 0.261 0.000 0.842 128 T N 2.073 116.587 114.554 -0.067 0.000 2.754 128 T HA 0.516 4.866 4.350 -0.000 0.000 0.296 128 T C -0.943 173.655 174.700 -0.172 0.000 1.205 128 T CA -0.728 61.305 62.100 -0.112 0.000 1.009 128 T CB 0.758 69.546 68.868 -0.134 0.000 1.368 128 T HN 0.136 nan 8.240 nan 0.000 0.509 129 I N 2.442 122.916 120.570 -0.161 0.000 2.297 129 I HA 0.457 4.627 4.170 -0.000 0.000 0.291 129 I C 1.130 176.974 176.117 -0.455 0.000 1.033 129 I CA -0.479 60.660 61.300 -0.269 0.000 1.253 129 I CB 0.983 38.913 38.000 -0.116 0.000 1.396 129 I HN 0.672 nan 8.210 nan 0.000 0.476 130 G N 5.462 113.753 108.800 -0.849 0.000 2.476 130 G HA2 0.576 4.536 3.960 -0.000 0.000 0.286 130 G HA3 0.576 4.536 3.960 -0.000 0.000 0.286 130 G C -0.746 173.406 174.900 -1.246 0.000 1.177 130 G CA -0.267 44.093 45.100 -1.234 0.000 0.870 130 G HN 0.361 nan 8.290 nan 0.000 0.528 131 V N 0.507 119.984 119.914 -0.729 0.000 2.623 131 V HA 0.845 4.965 4.120 -0.000 0.000 0.304 131 V C 0.532 176.590 176.094 -0.059 0.000 1.054 131 V CA -0.056 62.074 62.300 -0.284 0.000 0.882 131 V CB 1.426 33.185 31.823 -0.106 0.000 1.002 131 V HN 1.194 nan 8.190 nan 0.000 0.424 135 K N 0.932 121.114 120.400 -0.364 0.000 2.334 135 K HA 0.152 4.472 4.320 -0.000 0.000 0.195 135 K C 0.417 176.956 176.600 -0.102 0.000 1.045 135 K CA 0.889 57.089 56.287 -0.145 0.000 1.004 135 K CB 0.351 32.799 32.500 -0.087 0.000 0.837 135 K HN 0.675 nan 8.250 nan 0.000 0.510 136 D N -1.613 118.594 120.400 -0.322 0.000 2.525 136 D HA 0.007 4.647 4.640 -0.000 0.000 0.231 136 D C 0.088 176.205 176.300 -0.306 0.000 1.216 136 D CA -0.463 53.446 54.000 -0.152 0.000 0.813 136 D CB -0.249 40.500 40.800 -0.085 0.000 1.108 136 D HN 0.009 nan 8.370 nan 0.000 0.524 137 F N 0.270 119.779 119.950 -0.735 0.000 3.034 137 F HA -0.265 4.262 4.527 -0.000 0.000 0.286 137 F C 1.375 176.625 175.800 -0.918 0.000 0.804 137 F CA 0.870 58.276 58.000 -0.991 0.000 1.161 137 F CB -1.846 36.696 39.000 -0.762 0.000 1.317 137 F HN 0.082 nan 8.300 nan 0.000 0.453 138 K N -1.460 118.561 120.400 -0.631 0.000 2.325 138 K HA 0.211 4.531 4.320 -0.000 0.000 0.203 138 K C 0.656 177.055 176.600 -0.335 0.000 1.128 138 K CA 1.009 57.090 56.287 -0.343 0.000 0.931 138 K CB 0.566 32.949 32.500 -0.195 0.000 1.125 138 K HN 0.048 nan 8.250 nan 0.000 0.487 139 T N 1.332 115.597 114.554 -0.482 0.000 2.771 139 T HA 0.435 4.785 4.350 -0.000 0.000 0.281 139 T C -1.035 173.307 174.700 -0.597 0.000 0.982 139 T CA -0.397 61.500 62.100 -0.338 0.000 0.978 139 T CB 0.566 69.311 68.868 -0.204 0.000 0.930 139 T HN -0.110 nan 8.240 nan 0.000 0.447 140 F N 2.426 122.187 119.950 -0.315 0.000 2.375 140 F HA 0.480 5.007 4.527 -0.000 0.000 0.361 140 F C 0.019 175.812 175.800 -0.011 0.000 1.117 140 F CA -1.003 56.767 58.000 -0.384 0.000 1.037 140 F CB 1.180 39.536 39.000 -1.074 0.000 1.192 140 F HN 0.186 nan 8.300 nan 0.000 0.452 141 V N 4.495 124.571 119.914 0.269 0.000 2.394 141 V HA 0.434 4.554 4.120 -0.000 0.000 0.282 141 V C 0.052 176.446 176.094 0.499 0.000 1.031 141 V CA -0.849 61.650 62.300 0.332 0.000 0.881 141 V CB 1.512 33.425 31.823 0.150 0.000 0.982 141 V HN 0.654 nan 8.190 nan 0.000 0.451 142 R N 4.774 125.575 120.500 0.502 0.000 2.346 142 R HA 0.626 4.966 4.340 -0.000 0.000 0.311 142 R C -0.852 175.656 176.300 0.346 0.000 0.983 142 R CA -0.566 55.717 56.100 0.305 0.000 0.880 142 R CB 0.877 31.183 30.300 0.010 0.000 1.100 142 R HN 0.678 nan 8.270 nan 0.000 0.453 143 L N 4.935 126.289 121.223 0.218 0.000 2.448 143 L HA 0.497 4.837 4.340 -0.000 0.000 0.258 143 L C -1.873 175.148 176.870 0.251 0.000 1.104 143 L CA -2.475 52.489 54.840 0.206 0.000 0.800 143 L CB 0.934 43.066 42.059 0.121 0.000 1.241 143 L HN 0.511 nan 8.230 nan 0.000 0.472 144 P HA -0.000 nan 4.420 nan 0.000 0.267 144 P C -1.067 176.241 177.300 0.013 0.000 1.200 144 P CA -0.164 63.017 63.100 0.134 0.000 0.772 144 P CB 0.190 31.897 31.700 0.013 0.000 0.855 145 N N 1.108 119.784 118.700 -0.040 0.000 2.395 145 N HA 0.013 4.753 4.740 -0.000 0.000 0.246 145 N C 1.339 176.740 175.510 -0.182 0.000 1.246 145 N CA 0.144 53.093 53.050 -0.169 0.000 0.879 145 N CB 0.176 38.558 38.487 -0.175 0.000 1.098 145 N HN 0.386 nan 8.380 nan 0.000 0.444 146 A N 1.495 124.116 122.820 -0.331 0.000 2.014 146 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 146 A C -0.198 176.880 177.584 -0.844 0.000 1.163 146 A CA 1.251 52.886 52.037 -0.669 0.000 0.652 146 A CB -0.173 18.059 19.000 -1.280 0.000 0.808 146 A HN 0.656 nan 8.150 nan 0.000 0.449 147 Y N -2.115 118.058 120.300 -0.211 0.000 2.581 147 Y HA 0.452 5.002 4.550 -0.000 0.000 0.345 147 Y C 0.217 176.023 175.900 -0.158 0.000 1.036 147 Y CA -1.385 56.613 58.100 -0.170 0.000 1.042 147 Y CB 1.406 39.735 38.460 -0.219 0.000 1.289 147 Y HN 0.119 nan 8.280 nan 0.000 0.471 148 V N 0.410 120.342 119.914 0.029 0.000 3.139 148 V HA 0.303 4.423 4.120 -0.000 0.000 0.307 148 V C -2.307 173.695 176.094 -0.153 0.000 1.095 148 V CA -1.659 60.595 62.300 -0.078 0.000 1.160 148 V CB -0.088 31.682 31.823 -0.088 0.000 1.003 148 V HN 0.576 nan 8.190 nan 0.000 0.489 149 P HA 0.180 nan 4.420 nan 0.000 0.269 149 P C -1.052 175.938 177.300 -0.517 0.000 1.217 149 P CA 0.205 62.962 63.100 -0.571 0.000 0.783 149 P CB 0.152 31.182 31.700 -1.117 0.000 0.898 150 F N 1.071 121.001 119.950 -0.032 0.000 2.426 150 F HA 0.460 4.987 4.527 -0.000 0.000 0.348 150 F C 0.819 176.579 175.800 -0.067 0.000 1.124 150 F CA -0.242 57.743 58.000 -0.024 0.000 1.008 150 F CB 1.232 40.235 39.000 0.006 0.000 1.139 150 F HN 0.177 nan 8.300 nan 0.000 0.452 151 N N 3.340 122.059 118.700 0.031 0.000 2.405 151 N HA 0.550 5.290 4.740 -0.000 0.000 0.274 151 N C -1.279 174.208 175.510 -0.037 0.000 1.170 151 N CA -0.665 52.339 53.050 -0.077 0.000 0.848 151 N CB 2.767 41.090 38.487 -0.273 0.000 1.629 151 N HN 0.786 nan 8.380 nan 0.000 0.481 152 R N 0.348 120.834 120.500 -0.023 0.000 2.902 152 R HA 0.434 4.774 4.340 -0.000 0.000 0.264 152 R C -0.746 175.586 176.300 0.054 0.000 1.059 152 R CA -0.481 55.633 56.100 0.023 0.000 0.935 152 R CB 0.336 30.701 30.300 0.108 0.000 1.325 152 R HN 0.609 nan 8.270 nan 0.000 0.438 153 N N -0.854 117.925 118.700 0.132 0.000 2.727 153 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 153 N C -0.261 175.291 175.510 0.070 0.000 1.048 153 N CA 0.700 53.854 53.050 0.172 0.000 0.714 153 N CB -1.019 37.611 38.487 0.239 0.000 0.959 153 N HN 0.763 nan 8.380 nan 0.000 0.544 154 G N 0.177 108.987 108.800 0.018 0.000 2.361 154 G HA2 0.450 4.410 3.960 -0.000 0.000 0.260 154 G HA3 0.450 4.410 3.960 -0.000 0.000 0.260 154 G C -0.330 174.578 174.900 0.014 0.000 1.261 154 G CA -0.106 44.983 45.100 -0.019 0.000 0.897 154 G HN 0.208 nan 8.290 nan 0.000 0.499 155 V N 4.529 124.454 119.914 0.017 0.000 2.777 155 V HA 0.511 4.631 4.120 -0.000 0.000 0.306 155 V C -0.340 175.774 176.094 0.033 0.000 1.112 155 V CA -0.893 61.432 62.300 0.042 0.000 0.917 155 V CB 1.774 33.630 31.823 0.056 0.000 1.018 155 V HN 0.672 nan 8.190 nan 0.000 0.426 156 L N 5.621 126.881 121.223 0.063 0.000 2.395 156 L HA 0.482 4.822 4.340 -0.000 0.000 0.269 156 L C -0.376 176.529 176.870 0.058 0.000 1.133 156 L CA -0.139 54.766 54.840 0.108 0.000 0.812 156 L CB 0.745 42.864 42.059 0.099 0.000 1.125 156 L HN 0.521 nan 8.230 nan 0.000 0.452 157 F N 2.784 122.704 119.950 -0.050 0.000 2.471 157 F HA 0.152 4.679 4.527 0.000 0.000 0.353 157 F C -1.076 174.693 175.800 -0.052 0.000 1.113 157 F CA -1.384 56.522 58.000 -0.156 0.000 1.262 157 F CB 0.196 38.957 39.000 -0.398 0.000 1.146 157 F HN 0.388 nan 8.300 nan 0.000 0.578 158 P HA -0.043 nan 4.420 nan 0.000 0.247 158 P C -0.660 176.749 177.300 0.183 0.000 1.225 158 P CA 0.675 63.819 63.100 0.074 0.000 0.768 158 P CB 0.066 31.826 31.700 0.099 0.000 1.020 159 R N -2.172 118.468 120.500 0.234 0.000 2.716 159 R HA 0.452 4.792 4.340 -0.000 0.000 0.271 159 R C -0.966 175.390 176.300 0.093 0.000 1.028 159 R CA -1.121 55.083 56.100 0.172 0.000 0.883 159 R CB 0.872 31.295 30.300 0.205 0.000 1.250 159 R HN -0.332 nan 8.270 nan 0.000 0.465 160 K N 1.157 121.536 120.400 -0.034 0.000 2.414 160 K HA 0.232 4.552 4.320 -0.000 0.000 0.272 160 K C -0.278 176.281 176.600 -0.068 0.000 0.993 160 K CA 0.120 56.311 56.287 -0.160 0.000 0.964 160 K CB 0.451 32.767 32.500 -0.306 0.000 0.925 160 K HN 0.377 nan 8.250 nan 0.000 0.487 161 I N 2.874 123.376 120.570 -0.114 0.000 2.418 161 I HA 0.072 4.242 4.170 -0.000 0.000 0.287 161 I C -0.229 175.829 176.117 -0.098 0.000 1.008 161 I CA -0.725 60.529 61.300 -0.077 0.000 1.104 161 I CB 1.395 39.308 38.000 -0.145 0.000 1.264 161 I HN 0.661 nan 8.210 nan 0.000 0.438 162 N N 5.059 123.719 118.700 -0.067 0.000 2.727 162 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 162 N C 0.951 176.401 175.510 -0.099 0.000 1.048 162 N CA 1.196 54.204 53.050 -0.071 0.000 0.714 162 N CB -1.006 37.444 38.487 -0.062 0.000 0.959 162 N HN 1.203 nan 8.380 nan 0.000 0.544 163 G N -1.612 107.114 108.800 -0.125 0.000 2.184 163 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 163 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 163 G C -0.046 174.712 174.900 -0.238 0.000 0.975 163 G CA 0.927 45.929 45.100 -0.164 0.000 0.642 163 G HN 0.444 nan 8.290 nan 0.000 0.536 164 K N -0.199 120.059 120.400 -0.237 0.000 2.259 164 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 164 K C -0.305 176.118 176.600 -0.295 0.000 0.936 164 K CA -0.924 55.212 56.287 -0.252 0.000 0.810 164 K CB 1.357 33.772 32.500 -0.142 0.000 1.143 164 K HN 0.142 nan 8.250 nan 0.000 0.427 165 Y N 0.474 120.703 120.300 -0.119 0.000 2.497 165 Y HA 0.119 4.669 4.550 0.000 0.000 0.334 165 Y C 0.927 176.872 175.900 0.075 0.000 1.199 165 Y CA -0.102 57.968 58.100 -0.051 0.000 1.425 165 Y CB 0.426 38.825 38.460 -0.103 0.000 1.291 165 Y HN 0.134 nan 8.280 nan 0.000 0.562 169 N N 0.164 118.875 118.700 0.018 0.000 3.204 169 N HA 0.724 5.464 4.740 -0.000 0.000 0.285 169 N C -1.269 174.221 175.510 -0.033 0.000 1.536 169 N CA -1.092 51.906 53.050 -0.086 0.000 0.832 169 N CB 1.726 40.003 38.487 -0.350 0.000 1.645 169 N HN 0.394 nan 8.380 nan 0.000 0.586 170 R N 0.124 120.575 120.500 -0.082 0.000 2.984 170 R HA 0.399 4.739 4.340 -0.000 0.000 0.252 170 R C -3.048 173.241 176.300 -0.018 0.000 1.842 170 R CA -1.610 54.502 56.100 0.019 0.000 1.389 170 R CB 0.659 30.999 30.300 0.066 0.000 1.454 170 R HN 0.616 nan 8.270 nan 0.000 0.578 171 P HA 0.047 nan 4.420 nan 0.000 0.261 171 P C -0.481 176.904 177.300 0.141 0.000 1.173 171 P CA 0.677 63.737 63.100 -0.067 0.000 0.760 171 P CB 0.814 32.393 31.700 -0.200 0.000 0.783 172 S N 1.394 117.190 115.700 0.159 0.000 2.851 172 S HA 0.461 4.931 4.470 -0.000 0.000 0.313 172 S C -0.608 174.077 174.600 0.142 0.000 1.163 172 S CA -0.571 57.698 58.200 0.115 0.000 0.850 172 S CB 1.060 64.296 63.200 0.060 0.000 1.245 172 S HN 0.325 nan 8.310 nan 0.000 0.558 173 D N 0.628 120.965 120.400 -0.105 0.000 2.529 173 D HA 0.342 4.982 4.640 -0.000 0.000 0.273 173 D C 0.801 176.831 176.300 -0.451 0.000 1.197 173 D CA -0.397 53.459 54.000 -0.240 0.000 1.070 173 D CB 0.444 41.067 40.800 -0.296 0.000 1.134 173 D HN 0.522 nan 8.370 nan 0.000 0.590 174 N N -1.232 117.016 118.700 -0.754 0.000 2.354 174 N HA -0.002 4.738 4.740 -0.000 0.000 0.179 174 N C 0.843 176.204 175.510 -0.249 0.000 1.021 174 N CA 0.151 52.831 53.050 -0.617 0.000 0.887 174 N CB 0.350 38.448 38.487 -0.648 0.000 0.974 174 N HN 0.339 nan 8.380 nan 0.000 0.437 175 G N -0.884 107.763 108.800 -0.255 0.000 2.940 175 G HA2 0.151 4.111 3.960 -0.000 0.000 0.164 175 G HA3 0.151 4.111 3.960 -0.000 0.000 0.164 175 G C -0.740 174.001 174.900 -0.266 0.000 1.326 175 G CA -0.403 44.529 45.100 -0.279 0.000 1.020 175 G HN 0.348 nan 8.290 nan 0.000 0.586 176 H N 1.386 120.426 119.070 -0.051 0.000 3.092 176 H HA 0.205 4.761 4.556 -0.000 0.000 0.263 176 H C 0.264 175.519 175.328 -0.122 0.000 1.611 176 H CA -0.030 55.987 56.048 -0.051 0.000 1.457 176 H CB -1.234 28.559 29.762 0.052 0.000 1.731 176 H HN 0.168 nan 8.280 nan 0.000 0.532 177 T N 5.417 119.885 114.554 -0.144 0.000 2.750 177 T HA -0.020 4.330 4.350 -0.000 0.000 0.277 177 T C -1.605 172.872 174.700 -0.372 0.000 0.996 177 T CA -0.625 61.239 62.100 -0.393 0.000 1.195 177 T CB 0.598 69.168 68.868 -0.497 0.000 0.963 177 T HN 0.432 nan 8.240 nan 0.000 0.516 178 P HA 0.288 nan 4.420 nan 0.000 0.243 178 P C -0.560 176.756 177.300 0.027 0.000 1.672 178 P CA -0.219 62.849 63.100 -0.053 0.000 1.000 178 P CB -0.460 31.298 31.700 0.097 0.000 1.562 179 F N -3.942 116.023 119.950 0.026 0.000 2.926 179 F HA 0.791 5.318 4.527 0.000 0.000 0.321 179 F C -0.992 174.829 175.800 0.035 0.000 1.168 179 F CA -1.320 56.696 58.000 0.027 0.000 0.890 179 F CB 0.361 39.378 39.000 0.029 0.000 1.357 179 F HN 0.003 nan 8.300 nan 0.000 0.468 180 G N 1.125 110.192 108.800 0.445 0.000 2.088 180 G HA2 0.409 4.369 3.960 -0.000 0.000 0.222 180 G HA3 0.409 4.369 3.960 -0.000 0.000 0.222 180 G C -2.664 172.377 174.900 0.235 0.000 1.690 180 G CA -0.997 44.303 45.100 0.333 0.000 0.923 180 G HN 0.726 nan 8.290 nan 0.000 0.730 181 D N 1.195 121.774 120.400 0.298 0.000 2.269 181 D HA 0.541 5.181 4.640 -0.000 0.000 0.244 181 D C 0.443 176.862 176.300 0.199 0.000 0.992 181 D CA -0.335 53.820 54.000 0.258 0.000 0.894 181 D CB 2.280 43.391 40.800 0.518 0.000 1.248 181 D HN 0.379 nan 8.370 nan 0.000 0.468 182 I N 1.706 122.248 120.570 -0.048 0.000 2.371 182 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 182 I C -0.124 175.912 176.117 -0.135 0.000 1.028 182 I CA -0.220 61.040 61.300 -0.066 0.000 1.345 182 I CB 0.311 38.197 38.000 -0.190 0.000 1.407 182 I HN 0.061 nan 8.210 nan 0.000 0.501 183 F N 6.194 126.085 119.950 -0.100 0.000 2.572 183 F HA 0.666 5.193 4.527 -0.000 0.000 0.342 183 F C -0.147 175.651 175.800 -0.004 0.000 1.064 183 F CA -0.718 57.258 58.000 -0.041 0.000 1.008 183 F CB 1.648 40.651 39.000 0.005 0.000 1.303 183 F HN 0.172 nan 8.300 nan 0.000 0.492 184 L N -1.066 120.308 121.223 0.252 0.000 2.350 184 L HA 0.908 5.248 4.340 -0.000 0.000 0.260 184 L C -0.849 176.214 176.870 0.322 0.000 1.015 184 L CA -0.685 54.293 54.840 0.230 0.000 0.821 184 L CB 1.874 44.017 42.059 0.140 0.000 1.370 184 L HN 0.347 nan 8.230 nan 0.000 0.416 185 S N -0.437 115.471 115.700 0.346 0.000 2.595 185 S HA 0.744 5.214 4.470 -0.000 0.000 0.281 185 S C -1.281 173.588 174.600 0.450 0.000 1.117 185 S CA -0.758 57.715 58.200 0.455 0.000 0.873 185 S CB 1.912 65.533 63.200 0.702 0.000 1.108 185 S HN 0.866 nan 8.310 nan 0.000 0.477 186 E N -0.312 120.098 120.200 0.349 0.000 2.277 186 E HA 0.785 5.135 4.350 -0.000 0.000 0.266 186 E C -1.115 175.512 176.600 0.045 0.000 0.901 186 E CA -0.842 55.693 56.400 0.225 0.000 0.782 186 E CB 1.950 31.669 29.700 0.032 0.000 1.228 186 E HN 0.322 nan 8.360 nan 0.000 0.424 187 S N 1.220 116.769 115.700 -0.251 0.000 2.546 187 S HA 0.371 4.841 4.470 -0.000 0.000 0.272 187 S C -2.276 172.178 174.600 -0.244 0.000 1.140 187 S CA -1.520 56.328 58.200 -0.588 0.000 0.920 187 S CB 1.700 63.863 63.200 -1.728 0.000 1.083 187 S HN 0.532 nan 8.310 nan 0.000 0.476 188 P HA 0.127 nan 4.420 nan 0.000 0.227 188 P C -0.198 177.131 177.300 0.049 0.000 1.161 188 P CA 0.876 63.925 63.100 -0.086 0.000 0.788 188 P CB -0.174 31.467 31.700 -0.099 0.000 0.822 192 H N 0.398 119.187 119.070 -0.467 0.000 2.467 192 H HA 0.431 4.987 4.556 -0.000 0.000 0.326 192 H C -1.586 173.390 175.328 -0.587 0.000 1.094 192 H CA -0.047 55.798 56.048 -0.338 0.000 1.253 192 H CB 0.625 30.271 29.762 -0.193 0.000 1.439 192 H HN 0.045 nan 8.280 nan 0.000 0.479 193 W N 1.927 123.236 121.300 0.015 0.000 2.632 193 W HA 0.630 5.290 4.660 -0.000 0.000 0.328 193 W C 0.305 176.827 176.519 0.005 0.000 1.044 193 W CA -0.601 56.742 57.345 -0.002 0.000 1.225 193 W CB 2.079 31.489 29.460 -0.082 0.000 1.396 193 W HN 0.841 nan 8.180 nan 0.000 0.499 194 G N 0.967 109.779 108.800 0.020 0.000 2.682 194 G HA2 0.301 4.261 3.960 -0.000 0.000 0.303 194 G HA3 0.301 4.261 3.960 -0.000 0.000 0.303 194 G C -0.446 174.182 174.900 -0.453 0.000 1.341 194 G CA -0.975 43.918 45.100 -0.345 0.000 0.784 194 G HN 0.394 nan 8.290 nan 0.000 0.497 195 N N 1.002 119.487 118.700 -0.360 0.000 2.705 195 N HA -0.131 4.609 4.740 -0.000 0.000 0.255 195 N C -0.231 175.228 175.510 -0.085 0.000 1.008 195 N CA 0.877 53.835 53.050 -0.154 0.000 0.742 195 N CB -1.096 37.348 38.487 -0.071 0.000 0.906 195 N HN 0.628 nan 8.380 nan 0.000 0.541 196 H N 0.603 119.785 119.070 0.187 0.000 2.707 196 H HA 0.368 4.924 4.556 -0.000 0.000 0.359 196 H C 0.905 176.393 175.328 0.267 0.000 1.113 196 H CA 0.329 56.531 56.048 0.257 0.000 1.422 196 H CB 1.074 30.997 29.762 0.270 0.000 1.443 196 H HN 0.168 nan 8.280 nan 0.000 0.591 197 R N 1.165 121.902 120.500 0.395 0.000 2.584 197 R HA 0.135 4.475 4.340 -0.000 0.000 0.276 197 R C -0.898 175.378 176.300 -0.041 0.000 1.046 197 R CA -0.881 55.344 56.100 0.207 0.000 0.906 197 R CB 2.023 32.377 30.300 0.091 0.000 1.215 197 R HN 0.422 nan 8.270 nan 0.000 0.449 198 F N 3.006 122.606 119.950 -0.585 0.000 2.607 198 F HA 0.024 4.551 4.527 -0.000 0.000 0.374 198 F C 0.353 175.875 175.800 -0.464 0.000 1.104 198 F CA 0.433 57.780 58.000 -1.088 0.000 1.296 198 F CB 0.695 39.192 39.000 -0.839 0.000 1.085 198 F HN 0.256 nan 8.300 nan 0.000 0.584 199 V N 5.287 124.537 119.914 -1.107 0.000 2.840 199 V HA 0.241 4.361 4.120 -0.000 0.000 0.234 199 V C -0.395 175.071 176.094 -1.046 0.000 1.159 199 V CA 0.094 61.949 62.300 -0.742 0.000 1.194 199 V CB 0.173 31.759 31.823 -0.395 0.000 0.971 199 V HN 0.648 nan 8.190 nan 0.000 0.494 200 L N -0.375 120.100 121.223 -1.248 0.000 2.482 200 L HA 0.825 5.165 4.340 -0.000 0.000 0.263 200 L C -0.358 176.108 176.870 -0.673 0.000 0.957 200 L CA 0.235 54.592 54.840 -0.805 0.000 0.836 200 L CB 1.790 43.523 42.059 -0.542 0.000 1.324 200 L HN 0.207 nan 8.230 nan 0.000 0.406 201 G N 2.401 111.107 108.800 -0.156 0.000 2.685 201 G HA2 0.538 4.498 3.960 -0.000 0.000 0.298 201 G HA3 0.538 4.498 3.960 -0.000 0.000 0.298 201 G C -1.176 173.736 174.900 0.019 0.000 1.277 201 G CA -1.044 44.139 45.100 0.139 0.000 0.986 201 G HN 0.821 nan 8.290 nan 0.000 0.487 202 R N -0.833 119.692 120.500 0.043 0.000 2.756 202 R HA 0.310 4.650 4.340 -0.000 0.000 0.264 202 R C -0.073 176.229 176.300 0.003 0.000 1.026 202 R CA 0.078 56.172 56.100 -0.011 0.000 1.121 202 R CB 0.488 30.799 30.300 0.019 0.000 0.999 202 R HN 0.313 nan 8.270 nan 0.000 0.449 203 S N 0.272 115.953 115.700 -0.032 0.000 2.578 203 S HA 0.086 4.556 4.470 -0.000 0.000 0.283 203 S C 0.879 175.521 174.600 0.071 0.000 1.195 203 S CA -0.392 57.826 58.200 0.030 0.000 1.050 203 S CB 1.706 64.922 63.200 0.026 0.000 1.012 203 S HN 0.714 nan 8.310 nan 0.000 0.511 204 S N 2.823 118.596 115.700 0.122 0.000 2.421 204 S HA -0.013 4.457 4.470 -0.000 0.000 0.224 204 S C 1.438 176.196 174.600 0.262 0.000 1.035 204 S CA 0.514 58.801 58.200 0.145 0.000 0.953 204 S CB -0.525 62.755 63.200 0.133 0.000 0.810 204 S HN 0.843 nan 8.310 nan 0.000 0.497 205 Y N 2.403 122.802 120.300 0.165 0.000 2.286 205 Y HA 0.301 4.851 4.550 0.000 0.000 0.293 205 Y C 0.137 176.198 175.900 0.269 0.000 1.124 205 Y CA 0.786 59.009 58.100 0.204 0.000 1.178 205 Y CB 0.063 38.590 38.460 0.112 0.000 1.010 205 Y HN 0.216 nan 8.280 nan 0.000 0.536 206 N N 0.613 119.501 118.700 0.312 0.000 2.469 206 N HA -0.048 4.692 4.740 -0.000 0.000 0.239 206 N C -0.080 175.612 175.510 0.303 0.000 1.053 206 N CA -0.182 53.042 53.050 0.290 0.000 0.937 206 N CB 0.266 38.956 38.487 0.337 0.000 1.163 206 N HN 0.387 nan 8.380 nan 0.000 0.509 207 W N 1.789 123.143 121.300 0.090 0.000 2.392 207 W HA -0.058 4.602 4.660 -0.000 0.000 0.279 207 W C 2.060 178.669 176.519 0.151 0.000 1.225 207 W CA -0.140 57.254 57.345 0.082 0.000 1.233 207 W CB -0.628 28.879 29.460 0.078 0.000 1.122 207 W HN 0.697 nan 8.180 nan 0.000 0.561 208 W N 2.272 123.789 121.300 0.363 0.000 2.421 208 W HA -0.131 4.529 4.660 -0.000 0.000 0.270 208 W C 0.168 176.832 176.519 0.240 0.000 1.233 208 W CA 1.604 59.131 57.345 0.304 0.000 1.226 208 W CB -1.120 28.588 29.460 0.413 0.000 1.121 208 W HN 0.233 nan 8.180 nan 0.000 0.579 209 E N 0.848 120.797 120.200 -0.417 0.000 3.105 209 E HA 0.031 4.381 4.350 -0.000 0.000 0.198 209 E C 0.811 177.269 176.600 -0.237 0.000 0.976 209 E CA -0.149 55.915 56.400 -0.560 0.000 1.219 209 E CB -0.800 28.167 29.700 -1.221 0.000 1.081 209 E HN 0.094 nan 8.360 nan 0.000 0.464 210 N N 0.635 119.284 118.700 -0.085 0.000 2.353 210 N HA -0.023 4.717 4.740 -0.000 0.000 0.185 210 N C 1.257 176.754 175.510 -0.021 0.000 1.098 210 N CA 0.054 53.080 53.050 -0.039 0.000 0.872 210 N CB 0.310 38.776 38.487 -0.035 0.000 0.970 210 N HN 0.334 nan 8.380 nan 0.000 0.467 211 L N -0.198 121.020 121.223 -0.009 0.000 2.262 211 L HA 0.324 4.664 4.340 -0.000 0.000 0.197 211 L C 0.164 177.051 176.870 0.029 0.000 1.073 211 L CA 0.872 55.730 54.840 0.029 0.000 0.800 211 L CB 0.013 42.116 42.059 0.072 0.000 0.987 211 L HN 0.289 nan 8.230 nan 0.000 0.470 212 K N -0.659 119.730 120.400 -0.017 0.000 2.607 212 K HA 0.475 4.795 4.320 -0.000 0.000 0.287 212 K C -1.264 175.322 176.600 -0.023 0.000 0.996 212 K CA -0.743 55.544 56.287 0.001 0.000 0.876 212 K CB 1.554 34.048 32.500 -0.011 0.000 1.496 212 K HN 0.160 nan 8.250 nan 0.000 0.415 213 I N -3.010 117.548 120.570 -0.019 0.000 3.174 213 I HA 0.903 5.073 4.170 -0.000 0.000 0.313 213 I C -0.802 175.201 176.117 -0.190 0.000 1.155 213 I CA -1.106 60.143 61.300 -0.084 0.000 0.977 213 I CB 2.479 40.420 38.000 -0.100 0.000 1.248 213 I HN 0.827 nan 8.210 nan 0.000 0.453 214 G N 1.201 109.682 108.800 -0.532 0.000 2.732 214 G HA2 0.652 4.612 3.960 -0.000 0.000 0.296 214 G HA3 0.652 4.612 3.960 -0.000 0.000 0.296 214 G C -1.258 173.436 174.900 -0.343 0.000 1.448 214 G CA -0.371 44.477 45.100 -0.420 0.000 0.911 214 G HN 1.017 nan 8.290 nan 0.000 0.528 215 A N -0.045 122.728 122.820 -0.077 0.000 2.445 215 A HA 0.728 5.048 4.320 -0.000 0.000 0.242 215 A C 1.193 178.790 177.584 0.022 0.000 1.075 215 A CA 1.026 53.060 52.037 -0.005 0.000 0.777 215 A CB 0.621 19.619 19.000 -0.003 0.000 1.013 215 A HN 1.763 nan 8.150 nan 0.000 0.493 216 G N 0.602 109.403 108.800 0.002 0.000 3.110 216 G HA2 0.545 4.505 3.960 -0.000 0.000 0.207 216 G HA3 0.545 4.505 3.960 -0.000 0.000 0.207 216 G C -2.564 172.322 174.900 -0.024 0.000 1.841 216 G CA -0.669 44.396 45.100 -0.058 0.000 0.751 216 G HN 0.571 nan 8.290 nan 0.000 0.771 217 P HA 0.171 nan 4.420 nan 0.000 0.268 217 P C -0.709 176.566 177.300 -0.043 0.000 1.208 217 P CA -0.308 62.753 63.100 -0.066 0.000 0.777 217 P CB 0.019 31.628 31.700 -0.151 0.000 0.875 218 Y N 1.186 121.496 120.300 0.017 0.000 2.652 218 Y HA 0.293 4.843 4.550 -0.000 0.000 0.344 218 Y C -2.330 173.543 175.900 -0.046 0.000 1.254 218 Y CA -2.873 55.201 58.100 -0.043 0.000 1.480 218 Y CB -1.562 36.906 38.460 0.013 0.000 1.345 218 Y HN 0.277 nan 8.280 nan 0.000 0.617 219 P HA 0.215 nan 4.420 nan 0.000 0.271 219 P C -0.729 176.821 177.300 0.416 0.000 1.220 219 P CA 0.109 63.225 63.100 0.026 0.000 0.768 219 P CB 0.642 32.093 31.700 -0.415 0.000 0.848 220 I N 2.057 122.847 120.570 0.367 0.000 2.331 220 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 220 I C 1.036 177.390 176.117 0.395 0.000 0.998 220 I CA -0.585 60.937 61.300 0.370 0.000 1.267 220 I CB 0.819 38.917 38.000 0.163 0.000 1.386 220 I HN 0.314 nan 8.210 nan 0.000 0.476 221 E N 5.634 126.007 120.200 0.289 0.000 2.257 221 E HA 0.211 4.561 4.350 -0.000 0.000 0.278 221 E C -0.495 176.189 176.600 0.140 0.000 1.049 221 E CA -0.208 56.063 56.400 -0.216 0.000 0.876 221 E CB 0.774 30.146 29.700 -0.547 0.000 1.035 221 E HN 0.693 nan 8.360 nan 0.000 0.419 222 T N 0.170 114.763 114.554 0.064 0.000 2.916 222 T HA 0.204 4.554 4.350 -0.000 0.000 0.292 222 T C 1.053 175.869 174.700 0.192 0.000 1.064 222 T CA -0.210 61.996 62.100 0.176 0.000 1.011 222 T CB 1.401 70.335 68.868 0.109 0.000 1.152 222 T HN 0.331 nan 8.240 nan 0.000 0.510 223 S N -0.058 115.769 115.700 0.212 0.000 2.469 223 S HA -0.068 4.402 4.470 -0.000 0.000 0.238 223 S C 1.116 175.782 174.600 0.110 0.000 0.998 223 S CA 0.572 58.882 58.200 0.183 0.000 0.957 223 S CB -0.485 62.790 63.200 0.126 0.000 0.764 223 S HN 0.745 nan 8.310 nan 0.000 0.514 224 E N 1.282 121.543 120.200 0.101 0.000 2.479 224 E HA 0.369 4.719 4.350 -0.000 0.000 0.193 224 E C 1.067 177.741 176.600 0.124 0.000 1.049 224 E CA 0.484 56.949 56.400 0.108 0.000 0.870 224 E CB 0.456 30.213 29.700 0.094 0.000 0.944 224 E HN 0.670 nan 8.360 nan 0.000 0.492 225 G N 0.700 109.540 108.800 0.066 0.000 2.353 225 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.615 225 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.615 225 G C -1.674 173.245 174.900 0.031 0.000 1.280 225 G CA -0.943 44.188 45.100 0.053 0.000 1.000 225 G HN 0.117 nan 8.290 nan 0.000 0.516 226 W N -0.058 121.367 121.300 0.209 0.000 2.419 226 W HA 0.512 5.172 4.660 -0.000 0.000 0.312 226 W C 0.671 177.299 176.519 0.181 0.000 1.323 226 W CA -0.395 57.082 57.345 0.220 0.000 1.293 226 W CB 1.007 30.653 29.460 0.309 0.000 1.324 226 W HN 0.451 nan 8.180 nan 0.000 0.512 227 L N 6.642 128.085 121.223 0.366 0.000 2.342 227 L HA 0.295 4.635 4.340 -0.000 0.000 0.285 227 L C -0.673 176.340 176.870 0.239 0.000 1.095 227 L CA -0.391 54.610 54.840 0.270 0.000 0.843 227 L CB -0.246 41.934 42.059 0.200 0.000 1.201 227 L HN 0.352 nan 8.230 nan 0.000 0.445 228 L N 6.962 128.329 121.223 0.240 0.000 2.277 228 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 228 L C -0.541 176.482 176.870 0.253 0.000 1.028 228 L CA -0.033 54.921 54.840 0.189 0.000 0.835 228 L CB 0.716 42.871 42.059 0.161 0.000 1.215 228 L HN 0.511 nan 8.230 nan 0.000 0.425 229 I N 6.564 127.223 120.570 0.149 0.000 2.371 229 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 229 I C -0.662 175.530 176.117 0.125 0.000 1.028 229 I CA -0.270 61.097 61.300 0.113 0.000 1.345 229 I CB 0.351 38.337 38.000 -0.022 0.000 1.407 229 I HN 0.631 nan 8.210 nan 0.000 0.501 230 Y N 5.132 125.501 120.300 0.114 0.000 2.553 230 Y HA 0.537 5.087 4.550 -0.000 0.000 0.347 230 Y C -0.512 175.499 175.900 0.186 0.000 1.019 230 Y CA -1.278 56.847 58.100 0.041 0.000 1.032 230 Y CB 0.898 39.356 38.460 -0.003 0.000 1.284 230 Y HN 0.564 nan 8.280 nan 0.000 0.466 231 H N 0.763 119.966 119.070 0.221 0.000 2.482 231 H HA 0.806 5.362 4.556 0.000 0.000 0.344 231 H C -0.800 174.753 175.328 0.374 0.000 1.151 231 H CA -0.635 55.578 56.048 0.274 0.000 1.300 231 H CB 1.823 31.683 29.762 0.165 0.000 1.494 231 H HN 1.086 nan 8.280 nan 0.000 0.542 232 G N 0.634 109.748 108.800 0.523 0.000 2.591 232 G HA2 0.476 4.436 3.960 -0.000 0.000 0.306 232 G HA3 0.476 4.436 3.960 -0.000 0.000 0.306 232 G C -1.433 173.577 174.900 0.182 0.000 1.334 232 G CA -0.633 44.591 45.100 0.206 0.000 0.981 232 G HN 0.576 nan 8.290 nan 0.000 0.491 233 V N 0.296 120.194 119.914 -0.026 0.000 2.680 233 V HA 0.798 4.918 4.120 -0.000 0.000 0.309 233 V C 0.070 176.173 176.094 0.015 0.000 1.052 233 V CA -0.697 61.527 62.300 -0.126 0.000 0.908 233 V CB 1.906 33.463 31.823 -0.443 0.000 1.001 233 V HN 0.839 nan 8.190 nan 0.000 0.431 234 T N 3.465 118.085 114.554 0.111 0.000 2.907 234 T HA 0.697 5.047 4.350 -0.000 0.000 0.292 234 T C -1.480 173.322 174.700 0.169 0.000 1.043 234 T CA -0.447 61.733 62.100 0.134 0.000 1.003 234 T CB 1.436 70.413 68.868 0.181 0.000 1.084 234 T HN 0.526 nan 8.240 nan 0.000 0.483 235 L N 4.705 125.984 121.223 0.094 0.000 2.280 235 L HA 0.647 4.987 4.340 -0.000 0.000 0.287 235 L C 0.544 177.373 176.870 -0.068 0.000 1.023 235 L CA -0.057 54.772 54.840 -0.019 0.000 0.819 235 L CB 1.095 43.119 42.059 -0.059 0.000 1.212 235 L HN 0.889 nan 8.230 nan 0.000 0.420 236 T N 0.236 114.743 114.554 -0.078 0.000 2.884 236 T HA 0.202 4.552 4.350 -0.000 0.000 0.277 236 T C 1.576 176.215 174.700 -0.101 0.000 0.976 236 T CA -0.052 62.014 62.100 -0.057 0.000 0.956 236 T CB 0.768 69.628 68.868 -0.013 0.000 1.113 236 T HN 0.860 nan 8.240 nan 0.000 0.554 237 C N 0.120 119.377 119.300 -0.070 0.000 2.437 237 C HA 0.186 4.646 4.460 -0.000 0.000 0.283 237 C C 1.476 176.410 174.990 -0.094 0.000 1.424 237 C CA 0.046 59.016 59.018 -0.079 0.000 1.782 237 C CB -1.824 25.886 27.740 -0.051 0.000 1.833 237 C HN 0.766 nan 8.230 nan 0.000 0.532 238 N N 1.160 119.806 118.700 -0.090 0.000 2.204 238 N HA 0.445 5.185 4.740 -0.000 0.000 0.219 238 N C 0.633 176.068 175.510 -0.126 0.000 1.151 238 N CA 1.167 54.161 53.050 -0.093 0.000 0.867 238 N CB 0.977 39.428 38.487 -0.060 0.000 1.043 238 N HN 0.880 nan 8.380 nan 0.000 0.516 239 G N -0.379 108.304 108.800 -0.194 0.000 2.334 239 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.315 239 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.315 239 G C -1.731 173.006 174.900 -0.272 0.000 1.284 239 G CA -1.042 43.885 45.100 -0.289 0.000 0.985 239 G HN -0.018 nan 8.290 nan 0.000 0.504 240 Y N -0.943 119.381 120.300 0.039 0.000 2.304 240 Y HA 0.542 5.092 4.550 -0.000 0.000 0.327 240 Y C 0.905 176.893 175.900 0.147 0.000 1.209 240 Y CA -0.486 57.668 58.100 0.090 0.000 1.299 240 Y CB 1.704 40.264 38.460 0.167 0.000 1.249 240 Y HN 0.347 nan 8.280 nan 0.000 0.519 241 V N 3.682 123.781 119.914 0.309 0.000 2.407 241 V HA 0.250 4.370 4.120 -0.000 0.000 0.291 241 V C -1.168 175.107 176.094 0.302 0.000 1.018 241 V CA -1.190 61.276 62.300 0.277 0.000 0.842 241 V CB 0.577 32.503 31.823 0.171 0.000 0.996 241 V HN 0.504 nan 8.190 nan 0.000 0.426 242 Y N 2.608 123.027 120.300 0.198 0.000 2.326 242 Y HA 0.594 5.144 4.550 0.000 0.000 0.337 242 Y C 0.916 176.936 175.900 0.199 0.000 1.023 242 Y CA 0.018 58.270 58.100 0.254 0.000 1.143 242 Y CB 1.707 40.331 38.460 0.273 0.000 1.183 242 Y HN 0.656 nan 8.280 nan 0.000 0.485 243 S N 3.613 119.527 115.700 0.358 0.000 2.726 243 S HA 0.767 5.237 4.470 -0.000 0.000 0.308 243 S C -1.213 173.589 174.600 0.337 0.000 1.115 243 S CA -0.827 57.442 58.200 0.114 0.000 0.965 243 S CB 1.476 64.571 63.200 -0.176 0.000 1.145 243 S HN 0.447 nan 8.310 nan 0.000 0.532 244 F N -1.308 118.637 119.950 -0.008 0.000 2.576 244 F HA 0.963 5.490 4.527 -0.000 0.000 0.313 244 F C 0.043 175.727 175.800 -0.194 0.000 1.078 244 F CA -0.703 57.295 58.000 -0.004 0.000 0.921 244 F CB 0.972 39.953 39.000 -0.032 0.000 1.232 244 F HN 0.748 nan 8.300 nan 0.000 0.459 245 G N 0.384 109.182 108.800 -0.003 0.000 3.247 245 G HA2 0.880 4.840 3.960 -0.000 0.000 0.226 245 G HA3 0.880 4.840 3.960 -0.000 0.000 0.226 245 G C -1.902 172.952 174.900 -0.078 0.000 1.220 245 G CA -0.655 44.402 45.100 -0.072 0.000 0.875 245 G HN 1.361 nan 8.290 nan 0.000 0.606 246 A N -1.933 120.954 122.820 0.112 0.000 2.604 246 A HA 0.927 5.247 4.320 -0.000 0.000 0.295 246 A C -0.629 177.256 177.584 0.502 0.000 1.067 246 A CA 0.236 52.457 52.037 0.307 0.000 0.683 246 A CB 1.260 20.419 19.000 0.265 0.000 1.281 246 A HN 2.179 nan 8.150 nan 0.000 0.407 247 A N 0.566 123.684 122.820 0.497 0.000 2.430 247 A HA 0.877 5.197 4.320 -0.000 0.000 0.300 247 A C -1.329 176.442 177.584 0.312 0.000 1.124 247 A CA -0.539 51.725 52.037 0.379 0.000 0.766 247 A CB 1.113 20.282 19.000 0.282 0.000 1.328 247 A HN 0.984 nan 8.150 nan 0.000 0.424 248 L N 1.077 122.483 121.223 0.306 0.000 2.333 248 L HA 0.540 4.880 4.340 -0.000 0.000 0.280 248 L C -0.938 176.103 176.870 0.284 0.000 1.004 248 L CA -0.225 54.802 54.840 0.312 0.000 0.820 248 L CB 1.498 43.765 42.059 0.346 0.000 1.247 248 L HN 0.579 nan 8.230 nan 0.000 0.416 249 L N 1.504 122.924 121.223 0.328 0.000 2.334 249 L HA 0.444 4.784 4.340 -0.000 0.000 0.273 249 L C -0.218 176.867 176.870 0.358 0.000 1.013 249 L CA -0.828 54.201 54.840 0.316 0.000 0.816 249 L CB 1.884 44.160 42.059 0.362 0.000 1.278 249 L HN 0.504 nan 8.230 nan 0.000 0.431 250 D N 0.811 121.364 120.400 0.254 0.000 2.488 250 D HA 0.048 4.688 4.640 -0.000 0.000 0.238 250 D C 1.023 177.516 176.300 0.323 0.000 1.138 250 D CA 0.074 54.201 54.000 0.211 0.000 0.873 250 D CB 0.967 41.843 40.800 0.128 0.000 1.183 250 D HN 0.393 nan 8.370 nan 0.000 0.458 251 L N 2.781 124.124 121.223 0.201 0.000 2.046 251 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 251 L C 1.569 178.620 176.870 0.303 0.000 1.077 251 L CA 1.059 56.004 54.840 0.176 0.000 0.747 251 L CB -0.267 41.735 42.059 -0.095 0.000 0.896 251 L HN 0.580 nan 8.230 nan 0.000 0.432 252 D N -1.163 119.328 120.400 0.152 0.000 2.213 252 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 252 D C 0.411 176.749 176.300 0.064 0.000 0.961 252 D CA 0.913 54.968 54.000 0.092 0.000 0.853 252 D CB 0.119 40.947 40.800 0.046 0.000 0.967 252 D HN 0.189 nan 8.370 nan 0.000 0.496 253 D N 0.021 120.467 120.400 0.076 0.000 2.378 253 D HA 0.138 4.778 4.640 -0.000 0.000 0.265 253 D C -2.096 174.236 176.300 0.055 0.000 1.229 253 D CA -2.068 51.951 54.000 0.031 0.000 0.914 253 D CB 1.628 42.440 40.800 0.020 0.000 1.140 253 D HN -0.210 nan 8.370 nan 0.000 0.516 254 P HA -0.098 nan 4.420 nan 0.000 0.231 254 P C 1.041 178.364 177.300 0.038 0.000 1.158 254 P CA 0.633 63.769 63.100 0.060 0.000 0.763 254 P CB 0.030 31.596 31.700 -0.224 0.000 0.805 255 S N -1.777 113.917 115.700 -0.010 0.000 2.562 255 S HA -0.013 4.457 4.470 -0.000 0.000 0.221 255 S C 0.965 175.550 174.600 -0.024 0.000 0.975 255 S CA -0.080 58.098 58.200 -0.037 0.000 0.918 255 S CB -0.557 62.621 63.200 -0.036 0.000 0.772 255 S HN 0.084 nan 8.310 nan 0.000 0.531 256 K N 2.049 122.458 120.400 0.015 0.000 2.262 256 K HA 0.393 4.713 4.320 -0.000 0.000 0.282 256 K C -1.228 175.392 176.600 0.033 0.000 1.066 256 K CA -0.479 55.819 56.287 0.019 0.000 0.901 256 K CB 1.037 33.554 32.500 0.028 0.000 1.089 256 K HN 0.056 nan 8.250 nan 0.000 0.476 257 V N 7.265 127.181 119.914 0.003 0.000 2.432 257 V HA 0.082 4.202 4.120 -0.000 0.000 0.271 257 V C 1.215 177.298 176.094 -0.019 0.000 1.046 257 V CA -0.247 62.060 62.300 0.012 0.000 0.945 257 V CB 1.107 32.917 31.823 -0.020 0.000 0.992 257 V HN 0.859 nan 8.190 nan 0.000 0.471 258 L N 4.423 125.650 121.223 0.006 0.000 2.221 258 L HA 0.249 4.589 4.340 -0.000 0.000 0.202 258 L C -0.129 176.469 176.870 -0.454 0.000 1.074 258 L CA 1.012 55.754 54.840 -0.163 0.000 0.795 258 L CB 0.074 42.152 42.059 0.031 0.000 0.960 258 L HN 0.510 nan 8.230 nan 0.000 0.458 259 Y N -1.449 118.899 120.300 0.080 0.000 2.597 259 Y HA 0.589 5.139 4.550 -0.000 0.000 0.340 259 Y C -0.510 175.456 175.900 0.109 0.000 1.097 259 Y CA -1.119 57.028 58.100 0.078 0.000 1.037 259 Y CB 1.775 40.283 38.460 0.081 0.000 1.305 259 Y HN -0.171 nan 8.280 nan 0.000 0.463 260 R N 1.206 121.879 120.500 0.289 0.000 2.523 260 R HA 0.397 4.737 4.340 -0.000 0.000 0.278 260 R C -1.582 174.864 176.300 0.244 0.000 1.150 260 R CA -0.375 55.889 56.100 0.274 0.000 0.987 260 R CB 1.675 32.094 30.300 0.198 0.000 1.232 260 R HN 0.705 nan 8.270 nan 0.000 0.424 261 S N 2.769 118.639 115.700 0.282 0.000 2.488 261 S HA 0.066 4.536 4.470 -0.000 0.000 0.278 261 S C 1.437 176.180 174.600 0.240 0.000 1.259 261 S CA -0.337 57.959 58.200 0.160 0.000 1.061 261 S CB 0.647 63.959 63.200 0.188 0.000 0.910 261 S HN 0.715 nan 8.310 nan 0.000 0.491 262 R N 3.747 124.266 120.500 0.032 0.000 2.189 262 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 262 R C -0.425 176.030 176.300 0.259 0.000 1.092 262 R CA 0.897 57.067 56.100 0.117 0.000 0.989 262 R CB -0.260 29.967 30.300 -0.121 0.000 0.876 262 R HN 0.548 nan 8.270 nan 0.000 0.457 263 Y N 1.447 121.783 120.300 0.060 0.000 2.334 263 Y HA 0.213 4.763 4.550 0.000 0.000 0.328 263 Y C 0.012 175.664 175.900 -0.413 0.000 1.130 263 Y CA -2.690 55.252 58.100 -0.263 0.000 1.163 263 Y CB 0.340 38.687 38.460 -0.188 0.000 1.207 263 Y HN -0.023 nan 8.280 nan 0.000 0.471 264 Y N -0.056 119.797 120.300 -0.745 0.000 2.511 264 Y HA 0.231 4.781 4.550 0.000 0.000 0.347 264 Y C 0.657 176.308 175.900 -0.415 0.000 1.257 264 Y CA -0.949 56.558 58.100 -0.989 0.000 1.469 264 Y CB 0.058 37.727 38.460 -1.318 0.000 1.353 264 Y HN 0.568 nan 8.280 nan 0.000 0.617 265 L N 0.740 121.828 121.223 -0.224 0.000 2.162 265 L HA 0.134 4.474 4.340 -0.000 0.000 0.205 265 L C -0.009 176.601 176.870 -0.434 0.000 1.086 265 L CA 0.749 55.399 54.840 -0.317 0.000 0.778 265 L CB -0.053 41.868 42.059 -0.230 0.000 0.928 265 L HN 0.649 nan 8.230 nan 0.000 0.446 266 L N -1.615 119.150 121.223 -0.763 0.000 2.472 266 L HA 0.496 4.836 4.340 -0.000 0.000 0.260 266 L C -0.690 175.633 176.870 -0.911 0.000 0.963 266 L CA 0.078 54.404 54.840 -0.856 0.000 0.829 266 L CB 2.388 43.638 42.059 -1.348 0.000 1.348 266 L HN -0.280 nan 8.230 nan 0.000 0.408 267 T N 3.532 117.626 114.554 -0.766 0.000 2.896 267 T HA 0.694 5.044 4.350 -0.000 0.000 0.297 267 T C -2.878 171.596 174.700 -0.378 0.000 1.108 267 T CA -1.705 59.943 62.100 -0.754 0.000 1.004 267 T CB 2.100 70.171 68.868 -1.328 0.000 1.159 267 T HN 0.302 nan 8.240 nan 0.000 0.499 268 P HA 0.338 nan 4.420 nan 0.000 0.267 268 P C -0.234 176.984 177.300 -0.137 0.000 1.209 268 P CA 0.371 63.399 63.100 -0.120 0.000 0.763 268 P CB 0.540 32.218 31.700 -0.036 0.000 0.816 269 E N 0.421 120.530 120.200 -0.152 0.000 2.701 269 E HA 0.041 4.391 4.350 -0.000 0.000 0.201 269 E C -0.026 176.468 176.600 -0.176 0.000 0.961 269 E CA -0.147 56.172 56.400 -0.135 0.000 1.659 269 E CB 0.203 29.836 29.700 -0.112 0.000 1.970 269 E HN 0.456 nan 8.360 nan 0.000 1.021 270 E N 1.623 121.642 120.200 -0.301 0.000 2.349 270 E HA 0.087 4.437 4.350 -0.000 0.000 0.262 270 E C 0.524 176.857 176.600 -0.445 0.000 1.088 270 E CA 0.114 56.244 56.400 -0.450 0.000 0.899 270 E CB 0.948 30.127 29.700 -0.869 0.000 1.044 270 E HN 0.156 nan 8.360 nan 0.000 0.420 271 E N 0.716 120.734 120.200 -0.303 0.000 2.160 271 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 271 E C 1.530 178.075 176.600 -0.092 0.000 0.991 271 E CA 1.281 57.598 56.400 -0.139 0.000 0.810 271 E CB -0.143 29.534 29.700 -0.039 0.000 0.742 271 E HN 0.514 nan 8.360 nan 0.000 0.466 272 Y N -0.718 119.569 120.300 -0.021 0.000 2.583 272 Y HA 0.151 4.700 4.550 -0.000 0.000 0.293 272 Y C 1.295 177.270 175.900 0.125 0.000 1.157 272 Y CA 0.277 58.359 58.100 -0.030 0.000 1.315 272 Y CB -0.158 38.080 38.460 -0.369 0.000 1.021 272 Y HN -0.046 nan 8.280 nan 0.000 0.536 273 E N 0.302 120.411 120.200 -0.152 0.000 2.340 273 E HA 0.000 4.350 4.350 -0.000 0.000 0.198 273 E C 1.523 178.128 176.600 0.007 0.000 0.961 273 E CA 1.007 57.412 56.400 0.009 0.000 0.905 273 E CB 0.204 29.866 29.700 -0.063 0.000 0.884 273 E HN 0.561 nan 8.360 nan 0.000 0.491 274 T N -1.727 112.800 114.554 -0.045 0.000 3.040 274 T HA 0.229 4.579 4.350 -0.000 0.000 0.250 274 T C 0.449 175.144 174.700 -0.009 0.000 1.058 274 T CA -0.257 61.826 62.100 -0.028 0.000 0.988 274 T CB 0.362 69.199 68.868 -0.052 0.000 0.993 274 T HN -0.173 nan 8.240 nan 0.000 0.519 275 V N 0.615 120.538 119.914 0.015 0.000 2.709 275 V HA 0.857 4.977 4.120 -0.000 0.000 0.308 275 V C 0.484 176.610 176.094 0.053 0.000 1.062 275 V CA -0.038 62.276 62.300 0.024 0.000 0.901 275 V CB 1.160 33.003 31.823 0.032 0.000 1.003 275 V HN 0.775 nan 8.190 nan 0.000 0.425 276 G N 2.254 111.061 108.800 0.011 0.000 2.332 276 G HA2 0.078 4.038 3.960 -0.000 0.000 0.265 276 G HA3 0.078 4.038 3.960 -0.000 0.000 0.265 276 G C -0.215 174.668 174.900 -0.029 0.000 1.329 276 G CA 0.034 45.133 45.100 -0.000 0.000 0.949 276 G HN 0.575 nan 8.290 nan 0.000 0.476 277 F N 0.479 120.304 119.950 -0.209 0.000 2.095 277 F HA 0.214 4.741 4.527 -0.000 0.000 0.298 277 F C 1.262 176.935 175.800 -0.211 0.000 1.104 277 F CA 2.194 60.056 58.000 -0.230 0.000 1.232 277 F CB 0.104 38.901 39.000 -0.339 0.000 0.987 277 F HN 0.242 nan 8.300 nan 0.000 0.475 278 V N 2.741 122.502 119.914 -0.255 0.000 2.340 278 V HA 0.302 4.422 4.120 -0.000 0.000 0.277 278 V C -2.342 173.671 176.094 -0.135 0.000 1.017 278 V CA -1.924 60.211 62.300 -0.274 0.000 0.820 278 V CB 0.758 32.409 31.823 -0.287 0.000 1.028 278 V HN -0.059 nan 8.190 nan 0.000 0.436 279 P HA 0.181 nan 4.420 nan 0.000 0.269 279 P C 0.227 177.531 177.300 0.005 0.000 1.215 279 P CA 0.218 63.295 63.100 -0.038 0.000 0.780 279 P CB 0.262 31.936 31.700 -0.043 0.000 0.898 280 N N -0.971 117.747 118.700 0.030 0.000 2.771 280 N HA -0.106 4.634 4.740 -0.000 0.000 0.249 280 N C -1.278 174.316 175.510 0.139 0.000 1.069 280 N CA 0.608 53.698 53.050 0.068 0.000 0.688 280 N CB -1.669 36.861 38.487 0.072 0.000 0.928 280 N HN 0.129 nan 8.380 nan 0.000 0.551 281 V N 0.408 120.397 119.914 0.124 0.000 2.525 281 V HA 0.571 4.691 4.120 -0.000 0.000 0.299 281 V C 0.150 176.396 176.094 0.255 0.000 1.034 281 V CA -0.965 61.437 62.300 0.171 0.000 0.863 281 V CB 2.333 34.140 31.823 -0.026 0.000 0.999 281 V HN 0.138 nan 8.190 nan 0.000 0.423 282 V N 2.424 122.538 119.914 0.333 0.000 2.378 282 V HA 0.715 4.835 4.120 -0.000 0.000 0.288 282 V C -1.097 175.344 176.094 0.579 0.000 1.016 282 V CA -0.574 61.999 62.300 0.455 0.000 0.840 282 V CB 1.424 33.352 31.823 0.175 0.000 0.994 282 V HN 0.674 nan 8.190 nan 0.000 0.431 283 F N 8.148 128.338 119.950 0.400 0.000 2.513 283 F HA 0.740 5.267 4.527 0.000 0.000 0.358 283 F C -2.543 173.363 175.800 0.177 0.000 1.118 283 F CA -2.473 55.675 58.000 0.246 0.000 1.037 283 F CB 2.558 41.615 39.000 0.096 0.000 1.276 283 F HN 0.435 nan 8.300 nan 0.000 0.446 284 P HA 0.153 nan 4.420 nan 0.000 0.282 284 P C -0.285 176.913 177.300 -0.170 0.000 1.262 284 P CA -0.020 62.855 63.100 -0.375 0.000 0.773 284 P CB 1.674 32.786 31.700 -0.979 0.000 0.879 285 C N 2.978 122.284 119.300 0.010 0.000 2.937 285 C HA 0.598 5.058 4.460 -0.000 0.000 0.426 285 C C 0.972 175.986 174.990 0.040 0.000 1.321 285 C CA 0.532 59.595 59.018 0.075 0.000 2.082 285 C CB 0.031 27.841 27.740 0.117 0.000 2.834 285 C HN 0.686 nan 8.230 nan 0.000 0.593 286 A N 0.147 122.994 122.820 0.045 0.000 2.547 286 A HA 0.813 5.133 4.320 -0.000 0.000 0.297 286 A C -1.380 176.259 177.584 0.092 0.000 1.056 286 A CA 0.206 52.283 52.037 0.068 0.000 0.688 286 A CB 0.744 19.769 19.000 0.041 0.000 1.282 286 A HN 0.591 nan 8.150 nan 0.000 0.400 287 A N 1.678 124.507 122.820 0.015 0.000 2.374 287 A HA 0.748 5.068 4.320 -0.000 0.000 0.305 287 A C -0.997 176.636 177.584 0.081 0.000 1.053 287 A CA -0.372 51.679 52.037 0.023 0.000 0.726 287 A CB 0.781 19.734 19.000 -0.078 0.000 1.229 287 A HN 0.863 nan 8.150 nan 0.000 0.431 288 L N 1.270 122.599 121.223 0.177 0.000 2.322 288 L HA 0.630 4.970 4.340 -0.000 0.000 0.279 288 L C -0.367 176.596 176.870 0.156 0.000 1.036 288 L CA -0.616 54.356 54.840 0.221 0.000 0.807 288 L CB 1.730 43.983 42.059 0.325 0.000 1.226 288 L HN 0.751 nan 8.230 nan 0.000 0.433 289 C N 2.118 121.511 119.300 0.154 0.000 2.446 289 C HA 0.349 4.809 4.460 -0.000 0.000 0.329 289 C C -0.478 174.575 174.990 0.106 0.000 1.166 289 C CA -0.816 58.267 59.018 0.108 0.000 1.341 289 C CB 0.985 28.780 27.740 0.092 0.000 1.970 289 C HN 0.841 nan 8.230 nan 0.000 0.452 290 D N 3.990 124.424 120.400 0.056 0.000 2.374 290 D HA 0.402 5.042 4.640 -0.000 0.000 0.240 290 D C 1.114 177.422 176.300 0.014 0.000 1.229 290 D CA 0.482 54.504 54.000 0.036 0.000 0.895 290 D CB 1.431 42.222 40.800 -0.016 0.000 1.046 290 D HN 0.737 nan 8.370 nan 0.000 0.498 291 A N 4.124 126.963 122.820 0.032 0.000 1.997 291 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 291 A C 1.807 179.378 177.584 -0.022 0.000 1.172 291 A CA 1.514 53.553 52.037 0.004 0.000 0.645 291 A CB -0.240 18.766 19.000 0.010 0.000 0.813 291 A HN 0.591 nan 8.150 nan 0.000 0.454 292 D N -1.135 119.255 120.400 -0.017 0.000 2.178 292 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 292 D C 2.068 178.346 176.300 -0.037 0.000 0.974 292 D CA 2.034 56.017 54.000 -0.028 0.000 0.841 292 D CB -0.111 40.676 40.800 -0.022 0.000 0.953 292 D HN 0.665 nan 8.370 nan 0.000 0.478 293 T N -5.109 109.422 114.554 -0.039 0.000 2.958 293 T HA 0.380 4.730 4.350 -0.000 0.000 0.256 293 T C 1.640 176.363 174.700 0.038 0.000 0.983 293 T CA 0.630 62.713 62.100 -0.028 0.000 0.924 293 T CB 1.148 69.967 68.868 -0.081 0.000 1.136 293 T HN 0.126 nan 8.240 nan 0.000 0.506 294 G N 2.240 111.052 108.800 0.020 0.000 2.179 294 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 294 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 294 G C 0.159 175.101 174.900 0.071 0.000 0.977 294 G CA -0.132 45.018 45.100 0.083 0.000 0.641 294 G HN 0.690 nan 8.290 nan 0.000 0.533 295 R N -0.233 120.171 120.500 -0.159 0.000 2.570 295 R HA 0.429 4.769 4.340 -0.000 0.000 0.277 295 R C -0.059 176.146 176.300 -0.159 0.000 1.039 295 R CA 0.137 55.910 56.100 -0.544 0.000 1.065 295 R CB 1.070 30.716 30.300 -1.089 0.000 0.964 295 R HN 0.118 nan 8.270 nan 0.000 0.428 296 V N 1.885 121.800 119.914 0.002 0.000 2.540 296 V HA 0.590 4.710 4.120 -0.000 0.000 0.302 296 V C -0.416 175.813 176.094 0.225 0.000 1.035 296 V CA -0.854 61.507 62.300 0.102 0.000 0.873 296 V CB 1.869 33.727 31.823 0.059 0.000 0.992 296 V HN 0.899 nan 8.190 nan 0.000 0.428 297 A N 5.945 128.867 122.820 0.170 0.000 2.319 297 A HA 0.869 5.189 4.320 -0.000 0.000 0.310 297 A C -0.837 176.694 177.584 -0.088 0.000 1.152 297 A CA -0.436 51.643 52.037 0.071 0.000 0.783 297 A CB 0.653 19.743 19.000 0.150 0.000 1.184 297 A HN 0.767 nan 8.150 nan 0.000 0.474 298 I N 2.696 123.135 120.570 -0.219 0.000 2.339 298 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 298 I C -1.054 174.963 176.117 -0.166 0.000 0.994 298 I CA -0.499 60.723 61.300 -0.129 0.000 1.191 298 I CB 1.061 38.992 38.000 -0.117 0.000 1.343 298 I HN 0.609 nan 8.210 nan 0.000 0.458 299 Y N 6.677 126.957 120.300 -0.033 0.000 2.316 299 Y HA 0.361 4.911 4.550 -0.000 0.000 0.331 299 Y C -0.151 175.789 175.900 0.066 0.000 1.083 299 Y CA -0.237 57.847 58.100 -0.027 0.000 1.206 299 Y CB 0.635 39.050 38.460 -0.074 0.000 1.195 299 Y HN 0.431 nan 8.280 nan 0.000 0.497 300 Y N -0.325 120.030 120.300 0.092 0.000 2.553 300 Y HA 0.843 5.393 4.550 0.000 0.000 0.347 300 Y C -0.115 175.920 175.900 0.225 0.000 1.019 300 Y CA -2.287 55.889 58.100 0.127 0.000 1.032 300 Y CB 0.893 39.423 38.460 0.118 0.000 1.284 300 Y HN 0.697 nan 8.280 nan 0.000 0.466 301 G N 0.945 109.985 108.800 0.399 0.000 2.403 301 G HA2 0.519 4.479 3.960 -0.000 0.000 0.259 301 G HA3 0.519 4.479 3.960 -0.000 0.000 0.259 301 G C -1.038 174.107 174.900 0.410 0.000 1.244 301 G CA -0.311 45.004 45.100 0.359 0.000 0.849 301 G HN 1.088 nan 8.290 nan 0.000 0.532 302 A N 1.956 124.961 122.820 0.309 0.000 2.304 302 A HA 0.739 5.059 4.320 -0.000 0.000 0.314 302 A C 0.997 178.730 177.584 0.249 0.000 1.187 302 A CA 0.366 52.629 52.037 0.376 0.000 0.810 302 A CB 0.765 20.052 19.000 0.479 0.000 1.183 302 A HN 2.603 nan 8.150 nan 0.000 0.487 303 A N 3.112 126.026 122.820 0.156 0.000 2.798 303 A HA -0.156 4.164 4.320 -0.000 0.000 0.282 303 A C 0.545 178.040 177.584 -0.148 0.000 1.464 303 A CA 1.382 53.433 52.037 0.022 0.000 0.844 303 A CB -2.228 16.813 19.000 0.068 0.000 1.006 303 A HN 1.655 nan 8.150 nan 0.000 0.577 304 D N -3.412 116.833 120.400 -0.258 0.000 2.751 304 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 304 D C 0.846 176.465 176.300 -1.135 0.000 1.149 304 D CA 2.093 55.552 54.000 -0.902 0.000 0.682 304 D CB -1.508 38.880 40.800 -0.686 0.000 1.068 304 D HN 0.856 nan 8.370 nan 0.000 0.429 305 T N -2.370 111.860 114.554 -0.540 0.000 3.105 305 T HA 0.067 4.417 4.350 -0.000 0.000 0.257 305 T C 0.399 174.813 174.700 -0.477 0.000 0.949 305 T CA 0.128 61.894 62.100 -0.557 0.000 0.959 305 T CB 0.899 69.367 68.868 -0.667 0.000 1.205 305 T HN 0.215 nan 8.240 nan 0.000 0.496 306 H N 0.012 119.119 119.070 0.061 0.000 2.894 306 H HA 0.636 5.192 4.556 -0.000 0.000 0.368 306 H C -1.135 174.233 175.328 0.067 0.000 1.181 306 H CA -0.607 55.471 56.048 0.050 0.000 1.146 306 H CB 1.777 31.536 29.762 -0.004 0.000 1.839 306 H HN -0.079 nan 8.280 nan 0.000 0.557 307 V N 1.140 121.140 119.914 0.144 0.000 2.407 307 V HA 0.577 4.697 4.120 -0.000 0.000 0.278 307 V C 0.283 176.305 176.094 -0.120 0.000 1.037 307 V CA -0.430 61.893 62.300 0.039 0.000 0.900 307 V CB 0.920 32.791 31.823 0.080 0.000 0.983 307 V HN 0.904 nan 8.190 nan 0.000 0.459 308 A N 5.321 127.907 122.820 -0.390 0.000 2.430 308 A HA 0.944 5.264 4.320 -0.000 0.000 0.300 308 A C -1.204 176.000 177.584 -0.634 0.000 1.124 308 A CA -0.698 50.972 52.037 -0.612 0.000 0.766 308 A CB 1.501 19.968 19.000 -0.888 0.000 1.328 308 A HN 0.726 nan 8.150 nan 0.000 0.424 309 L N 0.510 121.484 121.223 -0.415 0.000 2.346 309 L HA 0.776 5.116 4.340 -0.000 0.000 0.274 309 L C 0.192 176.840 176.870 -0.370 0.000 1.007 309 L CA -0.503 54.033 54.840 -0.507 0.000 0.818 309 L CB 2.045 43.647 42.059 -0.762 0.000 1.284 309 L HN 0.895 nan 8.230 nan 0.000 0.424 310 A N 2.455 124.991 122.820 -0.474 0.000 2.401 310 A HA 0.877 5.197 4.320 -0.000 0.000 0.310 310 A C -1.476 175.534 177.584 -0.956 0.000 1.075 310 A CA -0.360 51.337 52.037 -0.567 0.000 0.746 310 A CB 1.138 20.047 19.000 -0.151 0.000 1.277 310 A HN 0.435 nan 8.150 nan 0.000 0.425 311 F N 0.370 119.892 119.950 -0.714 0.000 2.538 311 F HA 0.852 5.379 4.527 -0.000 0.000 0.325 311 F C 0.836 175.829 175.800 -1.345 0.000 1.066 311 F CA -0.127 57.285 58.000 -0.980 0.000 0.946 311 F CB 2.607 40.790 39.000 -1.361 0.000 1.199 311 F HN 0.953 nan 8.300 nan 0.000 0.473 312 G N 0.025 108.511 108.800 -0.522 0.000 2.495 312 G HA2 0.464 4.424 3.960 -0.000 0.000 0.294 312 G HA3 0.464 4.424 3.960 -0.000 0.000 0.294 312 G C -2.569 172.325 174.900 -0.010 0.000 1.397 312 G CA -0.709 44.155 45.100 -0.394 0.000 0.790 312 G HN 0.322 nan 8.290 nan 0.000 0.486 313 Y N 0.012 120.471 120.300 0.264 0.000 2.341 313 Y HA 0.438 4.988 4.550 -0.000 0.000 0.337 313 Y C 1.609 177.588 175.900 0.131 0.000 1.014 313 Y CA -0.497 57.723 58.100 0.201 0.000 1.111 313 Y CB 2.118 40.716 38.460 0.230 0.000 1.194 313 Y HN 0.503 nan 8.280 nan 0.000 0.462 314 I N 2.046 122.755 120.570 0.232 0.000 2.361 314 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 314 I C 1.914 178.127 176.117 0.160 0.000 1.133 314 I CA 1.898 63.292 61.300 0.157 0.000 1.413 314 I CB 0.001 38.066 38.000 0.109 0.000 1.073 314 I HN 0.840 nan 8.210 nan 0.000 0.424 315 D N 0.071 120.566 120.400 0.158 0.000 2.144 315 D HA -0.256 4.384 4.640 -0.000 0.000 0.200 315 D C 1.670 178.080 176.300 0.184 0.000 0.978 315 D CA 1.305 55.387 54.000 0.137 0.000 0.833 315 D CB -0.514 40.320 40.800 0.057 0.000 0.961 315 D HN 0.524 nan 8.370 nan 0.000 0.470 316 E N 0.349 120.684 120.200 0.225 0.000 2.107 316 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 316 E C 2.489 179.234 176.600 0.243 0.000 0.982 316 E CA 0.307 56.851 56.400 0.240 0.000 0.809 316 E CB 0.076 29.954 29.700 0.298 0.000 0.756 316 E HN 0.352 nan 8.360 nan 0.000 0.459 317 I N 0.614 121.315 120.570 0.218 0.000 2.179 317 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 317 I C 2.346 178.604 176.117 0.236 0.000 1.088 317 I CA 0.818 62.242 61.300 0.206 0.000 1.357 317 I CB -0.189 37.904 38.000 0.155 0.000 1.051 317 I HN -0.014 nan 8.210 nan 0.000 0.409 318 V N 0.829 120.852 119.914 0.181 0.000 2.343 318 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 318 V C 2.213 178.363 176.094 0.092 0.000 1.051 318 V CA 2.339 64.718 62.300 0.133 0.000 1.036 318 V CB -0.627 31.260 31.823 0.107 0.000 0.654 318 V HN 0.474 nan 8.190 nan 0.000 0.451 319 D N -0.577 119.896 120.400 0.123 0.000 2.123 319 D HA -0.240 4.400 4.640 -0.000 0.000 0.196 319 D C 1.923 178.286 176.300 0.106 0.000 0.992 319 D CA 1.433 55.486 54.000 0.088 0.000 0.833 319 D CB -0.203 40.673 40.800 0.127 0.000 0.954 319 D HN 0.389 nan 8.370 nan 0.000 0.455 320 F N 0.355 120.333 119.950 0.047 0.000 2.102 320 F HA -0.169 4.358 4.527 0.000 0.000 0.298 320 F C 2.218 178.046 175.800 0.047 0.000 1.105 320 F CA 1.180 59.214 58.000 0.056 0.000 1.239 320 F CB -0.474 38.576 39.000 0.082 0.000 0.991 320 F HN -0.123 nan 8.300 nan 0.000 0.474 321 V N 1.084 121.103 119.914 0.175 0.000 2.252 321 V HA -0.378 3.742 4.120 -0.000 0.000 0.249 321 V C 2.432 178.502 176.094 -0.040 0.000 1.056 321 V CA 2.437 64.793 62.300 0.093 0.000 1.022 321 V CB -0.811 31.124 31.823 0.186 0.000 0.641 321 V HN 0.304 nan 8.190 nan 0.000 0.445 322 K N -0.175 120.118 120.400 -0.178 0.000 2.002 322 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 322 K C 2.366 178.876 176.600 -0.151 0.000 1.048 322 K CA 1.529 57.575 56.287 -0.403 0.000 0.930 322 K CB -0.326 31.790 32.500 -0.641 0.000 0.714 322 K HN 0.372 nan 8.250 nan 0.000 0.438 323 R N 0.736 121.148 120.500 -0.147 0.000 2.127 323 R HA -0.042 4.298 4.340 -0.000 0.000 0.238 323 R C 1.265 177.456 176.300 -0.181 0.000 1.134 323 R CA 1.010 57.034 56.100 -0.126 0.000 0.975 323 R CB -0.079 30.160 30.300 -0.103 0.000 0.865 323 R HN 0.253 nan 8.270 nan 0.000 0.447 324 N N 0.044 118.567 118.700 -0.296 0.000 2.214 324 N HA 0.058 4.798 4.740 -0.000 0.000 0.214 324 N C -0.140 175.229 175.510 -0.235 0.000 1.132 324 N CA 0.026 52.844 53.050 -0.385 0.000 0.856 324 N CB 0.902 38.962 38.487 -0.711 0.000 1.020 324 N HN -0.021 nan 8.380 nan 0.000 0.509 325 S N 0.000 115.657 115.700 -0.072 0.000 2.498 325 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 325 S CA 0.000 58.227 58.200 0.045 0.000 1.107 325 S CB 0.000 63.346 63.200 0.244 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517