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 3l0g_1_B DATA FIRST_RESID 3 DATA SEQUENCE ISFSEIIHNA LKEDLGDKGD ITTNSILINE KVNFAINTRE NLVVCGIPIL DATA SEQUENCE EEVFNMNKEH VKYEIHKKDG DITGKNSTLV SGEALAIYLL PIERVILNFI DATA SEQUENCE QHASGIASIT RQFVDEVSGT KVKIRSTRKT TPGLRMLDKY SVCIGGGESY DATA SEQUENCE RDNLCDGVLI KDNHIASCGS ITLAIQRLRK NLKNEYIAIE CDNISQVEES DATA SEQUENCE LSNNVDMILL DNMSISEIKK AVDIVNGKSV LEVSGCVNIR NVRNIALTGV DATA SEQUENCE DYISIGCITN SFQNKDIGLD IEY 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.707 176.117 -0.683 0.000 1.063 3 I CA 0.000 61.032 61.300 -0.446 0.000 1.566 3 I CB 0.000 37.695 38.000 -0.508 0.000 1.214 4 S N 4.142 119.528 115.700 -0.523 0.000 2.499 4 S HA 0.579 5.049 4.470 0.000 0.000 0.279 4 S C -0.163 174.128 174.600 -0.516 0.000 1.219 4 S CA -0.168 57.765 58.200 -0.445 0.000 1.062 4 S CB 0.484 63.556 63.200 -0.214 0.000 0.978 4 S HN 0.414 nan 8.310 nan 0.000 0.489 5 F N 2.570 122.422 119.950 -0.163 0.000 2.653 5 F HA 0.299 4.826 4.527 0.000 0.000 0.304 5 F C 2.137 177.849 175.800 -0.146 0.000 1.092 5 F CA -0.367 57.518 58.000 -0.192 0.000 1.279 5 F CB -0.354 38.464 39.000 -0.303 0.000 1.044 5 F HN 0.509 nan 8.300 nan 0.000 0.564 6 S N -0.167 115.550 115.700 0.029 0.000 2.383 6 S HA -0.206 4.264 4.470 0.000 0.000 0.227 6 S C 2.067 176.706 174.600 0.064 0.000 1.026 6 S CA 1.383 59.600 58.200 0.028 0.000 0.981 6 S CB -0.143 63.054 63.200 -0.006 0.000 0.818 6 S HN 0.524 nan 8.310 nan 0.000 0.472 7 E N 1.369 121.606 120.200 0.062 0.000 2.046 7 E HA -0.111 4.239 4.350 0.000 0.000 0.190 7 E C 2.146 178.832 176.600 0.144 0.000 0.982 7 E CA 1.176 57.632 56.400 0.094 0.000 0.800 7 E CB -0.212 29.524 29.700 0.060 0.000 0.756 7 E HN 0.683 nan 8.360 nan 0.000 0.449 8 I N -1.204 119.448 120.570 0.136 0.000 2.361 8 I HA -0.196 3.974 4.170 0.000 0.000 0.251 8 I C 2.200 178.478 176.117 0.268 0.000 1.133 8 I CA 1.086 62.502 61.300 0.192 0.000 1.413 8 I CB -0.391 37.735 38.000 0.209 0.000 1.073 8 I HN 0.075 nan 8.210 nan 0.000 0.424 9 I N 1.258 121.909 120.570 0.135 0.000 2.179 9 I HA -0.299 3.871 4.170 0.000 0.000 0.242 9 I C 2.816 179.046 176.117 0.188 0.000 1.088 9 I CA 1.900 63.284 61.300 0.140 0.000 1.357 9 I CB -0.597 37.399 38.000 -0.007 0.000 1.051 9 I HN 0.340 nan 8.210 nan 0.000 0.409 10 H N 1.160 120.278 119.070 0.079 0.000 2.321 10 H HA -0.160 4.396 4.556 0.000 0.000 0.300 10 H C 1.959 177.328 175.328 0.067 0.000 1.087 10 H CA 2.332 58.418 56.048 0.063 0.000 1.319 10 H CB -0.204 29.583 29.762 0.043 0.000 1.379 10 H HN 0.316 nan 8.280 nan 0.000 0.501 11 N N -0.482 118.260 118.700 0.070 0.000 2.166 11 N HA -0.121 4.619 4.740 0.000 0.000 0.186 11 N C 1.989 177.475 175.510 -0.040 0.000 1.019 11 N CA 0.747 53.793 53.050 -0.006 0.000 0.856 11 N CB -0.118 38.411 38.487 0.070 0.000 0.993 11 N HN 0.455 nan 8.380 nan 0.000 0.426 12 A N 1.193 124.031 122.820 0.030 0.000 1.902 12 A HA -0.079 4.241 4.320 0.000 0.000 0.217 12 A C 2.129 179.683 177.584 -0.051 0.000 1.181 12 A CA 0.972 52.990 52.037 -0.030 0.000 0.623 12 A CB -0.637 18.351 19.000 -0.021 0.000 0.818 12 A HN 0.158 nan 8.150 nan 0.000 0.443 13 L N -0.671 120.533 121.223 -0.032 0.000 1.994 13 L HA -0.201 4.139 4.340 0.000 0.000 0.208 13 L C 2.648 179.448 176.870 -0.117 0.000 1.071 13 L CA 1.991 56.797 54.840 -0.058 0.000 0.745 13 L CB -0.499 41.542 42.059 -0.030 0.000 0.892 13 L HN 0.464 nan 8.230 nan 0.000 0.431 14 K N 0.747 121.012 120.400 -0.224 0.000 2.044 14 K HA -0.261 4.059 4.320 0.000 0.000 0.210 14 K C 2.044 178.577 176.600 -0.112 0.000 1.049 14 K CA 2.112 58.275 56.287 -0.207 0.000 0.927 14 K CB -0.107 32.205 32.500 -0.312 0.000 0.713 14 K HN 0.501 nan 8.250 nan 0.000 0.443 15 E N -0.411 119.731 120.200 -0.098 0.000 2.204 15 E HA -0.227 4.123 4.350 0.000 0.000 0.195 15 E C 1.318 177.879 176.600 -0.065 0.000 0.990 15 E CA 1.661 58.018 56.400 -0.072 0.000 0.821 15 E CB -0.080 29.578 29.700 -0.070 0.000 0.750 15 E HN 0.282 nan 8.360 nan 0.000 0.477 16 D N -0.150 120.208 120.400 -0.069 0.000 2.301 16 D HA 0.109 4.749 4.640 0.000 0.000 0.206 16 D C 1.708 177.980 176.300 -0.046 0.000 0.979 16 D CA 0.462 54.427 54.000 -0.058 0.000 0.874 16 D CB 0.331 41.094 40.800 -0.061 0.000 0.968 16 D HN 0.230 nan 8.370 nan 0.000 0.510 17 L N -1.116 120.080 121.223 -0.046 0.000 2.642 17 L HA 0.338 4.678 4.340 0.000 0.000 0.233 17 L C 1.536 178.387 176.870 -0.031 0.000 1.077 17 L CA 0.177 54.996 54.840 -0.034 0.000 0.879 17 L CB 0.019 42.063 42.059 -0.025 0.000 1.151 17 L HN 0.103 nan 8.230 nan 0.000 0.495 18 G N 0.998 109.775 108.800 -0.038 0.000 2.582 18 G HA2 -0.369 3.591 3.960 0.000 0.000 0.300 18 G HA3 -0.369 3.591 3.960 0.000 0.000 0.300 18 G C 0.280 175.171 174.900 -0.015 0.000 1.300 18 G CA 0.595 45.678 45.100 -0.028 0.000 0.959 18 G HN 0.253 nan 8.290 nan 0.000 0.548 19 D N -0.063 120.332 120.400 -0.008 0.000 2.277 19 D HA 0.070 4.710 4.640 0.000 0.000 0.209 19 D C 2.434 178.733 176.300 -0.002 0.000 0.970 19 D CA 0.994 54.995 54.000 0.001 0.000 0.874 19 D CB 0.038 40.840 40.800 0.004 0.000 0.982 19 D HN 0.512 nan 8.370 nan 0.000 0.504 20 K N 0.454 120.850 120.400 -0.008 0.000 2.365 20 K HA 0.217 4.537 4.320 0.000 0.000 0.197 20 K C 1.172 177.762 176.600 -0.016 0.000 1.042 20 K CA 0.448 56.728 56.287 -0.011 0.000 0.987 20 K CB 0.472 32.963 32.500 -0.014 0.000 0.779 20 K HN 0.119 nan 8.250 nan 0.000 0.484 21 G N 2.041 110.831 108.800 -0.017 0.000 2.645 21 G HA2 -0.282 3.678 3.960 0.000 0.000 0.239 21 G HA3 -0.282 3.678 3.960 0.000 0.000 0.239 21 G C -0.962 173.919 174.900 -0.031 0.000 1.331 21 G CA -0.179 44.908 45.100 -0.022 0.000 0.890 21 G HN 0.330 nan 8.290 nan 0.000 0.572 22 D N 1.154 121.530 120.400 -0.040 0.000 2.453 22 D HA 0.322 4.962 4.640 0.000 0.000 0.223 22 D C 2.045 178.317 176.300 -0.046 0.000 1.183 22 D CA 0.044 54.018 54.000 -0.044 0.000 0.933 22 D CB -0.365 40.405 40.800 -0.051 0.000 1.038 22 D HN 0.720 nan 8.370 nan 0.000 0.513 23 I N 0.363 120.910 120.570 -0.038 0.000 2.493 23 I HA -0.145 4.026 4.170 0.000 0.000 0.254 23 I C 1.369 177.464 176.117 -0.037 0.000 1.160 23 I CA 0.564 61.842 61.300 -0.036 0.000 1.445 23 I CB -0.300 37.684 38.000 -0.028 0.000 1.086 23 I HN 0.059 nan 8.210 nan 0.000 0.433 24 T N 1.112 115.644 114.554 -0.036 0.000 2.698 24 T HA -0.115 4.235 4.350 0.000 0.000 0.260 24 T C 1.902 176.577 174.700 -0.042 0.000 1.044 24 T CA 2.277 64.356 62.100 -0.035 0.000 1.149 24 T CB -0.530 68.320 68.868 -0.030 0.000 0.864 24 T HN 0.411 nan 8.240 nan 0.000 0.419 25 T N 2.481 117.005 114.554 -0.051 0.000 2.665 25 T HA -0.137 4.213 4.350 0.000 0.000 0.268 25 T C 1.851 176.504 174.700 -0.077 0.000 1.035 25 T CA 1.560 63.621 62.100 -0.065 0.000 1.151 25 T CB -0.607 68.214 68.868 -0.078 0.000 0.862 25 T HN 0.487 nan 8.240 nan 0.000 0.438 26 N N 0.400 119.051 118.700 -0.081 0.000 2.459 26 N HA -0.002 4.738 4.740 0.000 0.000 0.181 26 N C 1.532 177.003 175.510 -0.065 0.000 1.046 26 N CA 0.616 53.614 53.050 -0.088 0.000 0.904 26 N CB 0.079 38.516 38.487 -0.084 0.000 0.964 26 N HN 0.212 nan 8.380 nan 0.000 0.444 27 S N -0.224 115.446 115.700 -0.050 0.000 2.548 27 S HA 0.238 4.708 4.470 0.000 0.000 0.215 27 S C 1.459 176.038 174.600 -0.035 0.000 0.976 27 S CA 0.146 58.323 58.200 -0.038 0.000 0.908 27 S CB 0.424 63.606 63.200 -0.031 0.000 0.781 27 S HN 0.273 nan 8.310 nan 0.000 0.519 28 I N -0.089 120.457 120.570 -0.040 0.000 3.812 28 I HA 0.258 4.428 4.170 0.000 0.000 0.292 28 I C -0.035 176.059 176.117 -0.038 0.000 1.206 28 I CA 0.398 61.678 61.300 -0.034 0.000 1.370 28 I CB 0.359 38.341 38.000 -0.030 0.000 1.328 28 I HN 0.063 nan 8.210 nan 0.000 0.453 29 L N 0.637 121.829 121.223 -0.052 0.000 2.334 29 L HA 0.414 4.755 4.340 0.000 0.000 0.275 29 L C -0.079 176.751 176.870 -0.067 0.000 1.036 29 L CA -0.305 54.501 54.840 -0.056 0.000 0.807 29 L CB 2.089 44.108 42.059 -0.067 0.000 1.231 29 L HN 0.033 nan 8.230 nan 0.000 0.438 30 I N 0.641 121.180 120.570 -0.052 0.000 4.518 30 I HA 0.153 4.323 4.170 0.000 0.000 0.247 30 I C 0.926 177.018 176.117 -0.042 0.000 0.994 30 I CA 0.183 61.453 61.300 -0.051 0.000 2.009 30 I CB 0.062 38.046 38.000 -0.028 0.000 1.547 30 I HN 0.473 nan 8.210 nan 0.000 0.463 31 N N -0.042 118.650 118.700 -0.013 0.000 2.203 31 N HA 0.151 4.891 4.740 0.000 0.000 0.207 31 N C -0.651 174.870 175.510 0.019 0.000 1.130 31 N CA -0.154 52.902 53.050 0.010 0.000 0.861 31 N CB 0.409 38.909 38.487 0.021 0.000 1.005 31 N HN 0.228 nan 8.380 nan 0.000 0.507 32 E N 1.776 121.981 120.200 0.008 0.000 2.465 32 E HA 0.150 4.501 4.350 0.000 0.000 0.260 32 E C 0.369 176.989 176.600 0.033 0.000 0.980 32 E CA 0.457 56.868 56.400 0.017 0.000 0.927 32 E CB 0.315 30.020 29.700 0.008 0.000 0.934 32 E HN 0.204 nan 8.360 nan 0.000 0.459 33 K N 1.251 121.678 120.400 0.046 0.000 2.207 33 K HA 0.737 5.057 4.320 0.000 0.000 0.255 33 K C -0.547 176.095 176.600 0.070 0.000 0.941 33 K CA -0.582 55.744 56.287 0.066 0.000 0.825 33 K CB 1.331 33.872 32.500 0.069 0.000 1.119 33 K HN 0.562 nan 8.250 nan 0.000 0.430 34 V N -1.380 118.594 119.914 0.099 0.000 2.925 34 V HA 0.572 4.692 4.120 0.000 0.000 0.311 34 V C -0.557 175.635 176.094 0.164 0.000 1.104 34 V CA -1.355 61.013 62.300 0.114 0.000 0.954 34 V CB 1.692 33.585 31.823 0.117 0.000 1.022 34 V HN 0.881 nan 8.190 nan 0.000 0.427 35 N N 2.778 121.548 118.700 0.118 0.000 2.514 35 N HA 0.718 5.458 4.740 0.000 0.000 0.277 35 N C -0.897 174.713 175.510 0.167 0.000 1.126 35 N CA -0.343 52.757 53.050 0.083 0.000 0.978 35 N CB 1.152 39.648 38.487 0.016 0.000 1.106 35 N HN 0.791 nan 8.380 nan 0.000 0.461 36 F N -0.287 119.691 119.950 0.047 0.000 2.650 36 F HA 0.921 5.448 4.527 0.000 0.000 0.320 36 F C -1.246 174.603 175.800 0.083 0.000 1.091 36 F CA -1.327 56.709 58.000 0.060 0.000 0.962 36 F CB 1.375 40.413 39.000 0.063 0.000 1.363 36 F HN 0.391 nan 8.300 nan 0.000 0.482 37 A N 2.247 125.249 122.820 0.302 0.000 2.488 37 A HA 0.685 5.005 4.320 0.000 0.000 0.295 37 A C -1.711 176.044 177.584 0.285 0.000 1.045 37 A CA -0.645 51.513 52.037 0.201 0.000 0.703 37 A CB 1.162 20.203 19.000 0.067 0.000 1.271 37 A HN 0.681 nan 8.150 nan 0.000 0.400 38 I N 2.549 123.294 120.570 0.291 0.000 2.301 38 I HA 0.229 4.399 4.170 0.000 0.000 0.292 38 I C -0.136 176.063 176.117 0.137 0.000 1.046 38 I CA 0.082 61.513 61.300 0.218 0.000 1.282 38 I CB -0.006 38.129 38.000 0.225 0.000 1.409 38 I HN 0.664 nan 8.210 nan 0.000 0.484 39 N N 3.741 122.501 118.700 0.100 0.000 2.314 39 N HA 0.329 5.069 4.740 0.000 0.000 0.294 39 N C -0.090 175.453 175.510 0.055 0.000 1.029 39 N CA -0.608 52.481 53.050 0.065 0.000 0.845 39 N CB 2.139 40.656 38.487 0.050 0.000 1.321 39 N HN 0.565 nan 8.380 nan 0.000 0.481 40 T N -0.240 114.342 114.554 0.046 0.000 2.919 40 T HA 0.211 4.561 4.350 0.000 0.000 0.302 40 T C 0.827 175.547 174.700 0.033 0.000 1.031 40 T CA -0.447 61.678 62.100 0.041 0.000 1.127 40 T CB 0.912 69.802 68.868 0.037 0.000 0.952 40 T HN 0.363 nan 8.240 nan 0.000 0.540 41 R N 1.383 121.902 120.500 0.032 0.000 2.432 41 R HA 0.296 4.636 4.340 0.000 0.000 0.260 41 R C 0.493 176.806 176.300 0.022 0.000 0.935 41 R CA -0.090 56.026 56.100 0.025 0.000 1.080 41 R CB -0.585 29.730 30.300 0.025 0.000 1.155 41 R HN 0.979 nan 8.270 nan 0.000 0.531 42 E N -0.636 119.579 120.200 0.025 0.000 2.439 42 E HA 0.297 4.647 4.350 0.000 0.000 0.279 42 E C -1.266 175.347 176.600 0.022 0.000 1.077 42 E CA -1.006 55.406 56.400 0.021 0.000 0.849 42 E CB 0.365 30.078 29.700 0.023 0.000 1.408 42 E HN -0.271 nan 8.360 nan 0.000 0.457 43 N N 0.366 119.077 118.700 0.019 0.000 2.492 43 N HA 0.434 5.174 4.740 0.000 0.000 0.260 43 N C -0.482 175.040 175.510 0.021 0.000 1.215 43 N CA 0.188 53.249 53.050 0.017 0.000 0.923 43 N CB 0.294 38.789 38.487 0.012 0.000 1.092 43 N HN 0.533 nan 8.380 nan 0.000 0.448 44 L N -2.424 118.812 121.223 0.021 0.000 2.869 44 L HA 0.520 4.860 4.340 0.000 0.000 0.265 44 L C -1.058 175.823 176.870 0.018 0.000 1.011 44 L CA -1.189 53.665 54.840 0.022 0.000 0.913 44 L CB 0.902 42.979 42.059 0.031 0.000 1.490 44 L HN 0.067 nan 8.230 nan 0.000 0.410 45 V N 1.749 121.670 119.914 0.012 0.000 2.432 45 V HA 0.390 4.510 4.120 0.000 0.000 0.271 45 V C 0.374 176.475 176.094 0.012 0.000 1.046 45 V CA -0.592 61.712 62.300 0.006 0.000 0.945 45 V CB 1.290 33.108 31.823 -0.008 0.000 0.992 45 V HN 0.588 nan 8.190 nan 0.000 0.471 46 V N 4.760 124.687 119.914 0.023 0.000 2.585 46 V HA 0.141 4.261 4.120 0.000 0.000 0.296 46 V C 0.306 176.420 176.094 0.033 0.000 1.035 46 V CA 0.186 62.508 62.300 0.037 0.000 1.084 46 V CB 0.784 32.638 31.823 0.051 0.000 0.953 46 V HN 1.029 nan 8.190 nan 0.000 0.483 47 C N 3.789 123.117 119.300 0.047 0.000 2.985 47 C HA 0.736 5.196 4.460 0.000 0.000 0.332 47 C C 0.792 175.837 174.990 0.092 0.000 1.164 47 C CA 0.376 59.438 59.018 0.072 0.000 1.347 47 C CB 0.957 28.716 27.740 0.031 0.000 1.764 47 C HN 1.398 nan 8.230 nan 0.000 0.489 48 G N 4.256 113.130 108.800 0.123 0.000 2.179 48 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 48 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 48 G C 0.587 175.461 174.900 -0.042 0.000 0.990 48 G CA 0.344 45.443 45.100 -0.001 0.000 0.646 48 G HN 0.673 nan 8.290 nan 0.000 0.517 49 I N 1.360 121.945 120.570 0.026 0.000 2.264 49 I HA -0.075 4.095 4.170 0.000 0.000 0.248 49 I C 0.241 176.346 176.117 -0.021 0.000 1.111 49 I CA 1.627 62.932 61.300 0.008 0.000 1.382 49 I CB -1.950 36.089 38.000 0.065 0.000 1.060 49 I HN 0.130 nan 8.210 nan 0.000 0.418 50 P HA -0.084 nan 4.420 nan 0.000 0.220 50 P C 2.177 179.439 177.300 -0.064 0.000 1.148 50 P CA 1.227 64.337 63.100 0.017 0.000 0.803 50 P CB 0.088 31.840 31.700 0.087 0.000 0.782 51 I N -1.054 119.395 120.570 -0.202 0.000 2.179 51 I HA -0.224 3.946 4.170 0.000 0.000 0.242 51 I C 2.355 178.293 176.117 -0.298 0.000 1.088 51 I CA 1.154 62.247 61.300 -0.344 0.000 1.357 51 I CB -0.604 36.999 38.000 -0.662 0.000 1.051 51 I HN -0.083 nan 8.210 nan 0.000 0.409 52 L N 0.817 121.855 121.223 -0.308 0.000 2.043 52 L HA -0.279 4.061 4.340 0.000 0.000 0.212 52 L C 2.462 178.990 176.870 -0.570 0.000 1.075 52 L CA 1.839 56.378 54.840 -0.501 0.000 0.752 52 L CB -0.300 41.485 42.059 -0.457 0.000 0.891 52 L HN 0.244 nan 8.230 nan 0.000 0.432 53 E N -0.331 119.698 120.200 -0.285 0.000 2.051 53 E HA -0.314 4.036 4.350 0.000 0.000 0.192 53 E C 2.060 178.640 176.600 -0.034 0.000 0.991 53 E CA 1.579 57.915 56.400 -0.107 0.000 0.799 53 E CB -0.157 29.596 29.700 0.089 0.000 0.748 53 E HN 0.602 nan 8.360 nan 0.000 0.449 54 E N 0.595 120.765 120.200 -0.050 0.000 2.085 54 E HA -0.194 4.156 4.350 0.000 0.000 0.194 54 E C 2.084 178.678 176.600 -0.009 0.000 0.994 54 E CA 1.242 57.635 56.400 -0.012 0.000 0.801 54 E CB 0.155 29.843 29.700 -0.021 0.000 0.743 54 E HN 0.034 nan 8.360 nan 0.000 0.453 55 V N 0.555 120.421 119.914 -0.080 0.000 2.295 55 V HA -0.226 3.894 4.120 0.000 0.000 0.246 55 V C 2.116 178.276 176.094 0.110 0.000 1.049 55 V CA 1.575 63.858 62.300 -0.029 0.000 1.024 55 V CB -0.617 31.140 31.823 -0.109 0.000 0.648 55 V HN 0.309 nan 8.190 nan 0.000 0.447 56 F N 1.066 120.960 119.950 -0.093 0.000 2.171 56 F HA -0.089 4.438 4.527 0.000 0.000 0.300 56 F C 2.279 178.103 175.800 0.040 0.000 1.090 56 F CA 0.990 58.938 58.000 -0.087 0.000 1.293 56 F CB -1.280 37.506 39.000 -0.357 0.000 1.013 56 F HN 0.261 nan 8.300 nan 0.000 0.486 57 N N -0.129 118.728 118.700 0.262 0.000 2.453 57 N HA -0.130 4.610 4.740 0.000 0.000 0.183 57 N C 1.792 177.373 175.510 0.118 0.000 1.041 57 N CA 0.701 53.871 53.050 0.201 0.000 0.900 57 N CB -0.437 38.152 38.487 0.169 0.000 0.961 57 N HN 0.304 nan 8.380 nan 0.000 0.443 58 M N -0.141 119.524 119.600 0.108 0.000 2.319 58 M HA -0.008 4.472 4.480 0.000 0.000 0.265 58 M C 0.224 176.557 176.300 0.054 0.000 1.068 58 M CA 0.989 56.334 55.300 0.075 0.000 1.118 58 M CB 0.106 32.755 32.600 0.082 0.000 1.395 58 M HN 0.073 nan 8.290 nan 0.000 0.435 59 N N 0.273 119.015 118.700 0.071 0.000 2.538 59 N HA 0.108 4.848 4.740 0.000 0.000 0.291 59 N C 1.128 176.626 175.510 -0.021 0.000 1.323 59 N CA 0.036 53.092 53.050 0.011 0.000 0.934 59 N CB 0.507 39.023 38.487 0.049 0.000 1.255 59 N HN 0.261 nan 8.380 nan 0.000 0.509 60 K N 0.906 121.297 120.400 -0.015 0.000 2.103 60 K HA -0.177 4.143 4.320 0.000 0.000 0.207 60 K C 2.017 178.561 176.600 -0.094 0.000 1.048 60 K CA 1.893 58.178 56.287 -0.004 0.000 0.930 60 K CB -1.254 31.250 32.500 0.007 0.000 0.716 60 K HN 0.504 nan 8.250 nan 0.000 0.444 61 E N 0.375 120.431 120.200 -0.241 0.000 2.338 61 E HA -0.168 4.182 4.350 0.000 0.000 0.197 61 E C 1.763 178.115 176.600 -0.413 0.000 1.007 61 E CA 1.258 57.427 56.400 -0.385 0.000 0.849 61 E CB -0.517 28.838 29.700 -0.575 0.000 0.774 61 E HN 0.883 nan 8.360 nan 0.000 0.506 62 H N -2.046 116.956 119.070 -0.113 0.000 2.986 62 H HA 0.383 4.939 4.556 0.000 0.000 0.267 62 H C -0.485 174.824 175.328 -0.033 0.000 1.072 62 H CA 0.296 56.289 56.048 -0.092 0.000 1.202 62 H CB 1.300 30.895 29.762 -0.278 0.000 1.535 62 H HN 0.220 nan 8.280 nan 0.000 0.522 63 V N 1.055 120.996 119.914 0.046 0.000 2.569 63 V HA 0.553 4.673 4.120 0.000 0.000 0.301 63 V C 0.063 176.213 176.094 0.093 0.000 1.044 63 V CA -1.033 61.270 62.300 0.005 0.000 0.874 63 V CB 1.439 33.101 31.823 -0.267 0.000 1.002 63 V HN 0.291 nan 8.190 nan 0.000 0.424 64 K N 3.443 123.919 120.400 0.126 0.000 2.221 64 K HA 0.919 5.239 4.320 0.000 0.000 0.258 64 K C -1.072 175.638 176.600 0.183 0.000 0.944 64 K CA -0.570 55.779 56.287 0.102 0.000 0.823 64 K CB 1.963 34.479 32.500 0.027 0.000 1.113 64 K HN 1.247 nan 8.250 nan 0.000 0.431 65 Y N -1.778 118.533 120.300 0.018 0.000 2.609 65 Y HA 0.698 5.248 4.550 0.000 0.000 0.336 65 Y C -0.578 175.328 175.900 0.009 0.000 1.129 65 Y CA -1.175 56.950 58.100 0.040 0.000 1.040 65 Y CB 1.674 40.279 38.460 0.241 0.000 1.310 65 Y HN 0.680 nan 8.280 nan 0.000 0.460 66 E N 2.992 123.239 120.200 0.079 0.000 2.224 66 E HA 0.455 4.805 4.350 0.000 0.000 0.265 66 E C -1.470 175.074 176.600 -0.094 0.000 0.878 66 E CA -0.922 55.403 56.400 -0.126 0.000 0.759 66 E CB 1.337 30.888 29.700 -0.247 0.000 1.164 66 E HN 0.675 nan 8.360 nan 0.000 0.414 67 I N 5.424 125.952 120.570 -0.070 0.000 2.352 67 I HA 0.102 4.273 4.170 0.000 0.000 0.290 67 I C 0.907 176.925 176.117 -0.165 0.000 1.036 67 I CA -0.061 61.245 61.300 0.010 0.000 1.336 67 I CB 0.491 38.549 38.000 0.097 0.000 1.407 67 I HN 0.735 nan 8.210 nan 0.000 0.497 68 H N 4.677 123.803 119.070 0.093 0.000 2.639 68 H HA 0.260 4.816 4.556 0.000 0.000 0.267 68 H C -0.061 175.301 175.328 0.058 0.000 0.958 68 H CA 0.186 56.271 56.048 0.062 0.000 1.221 68 H CB 1.239 31.032 29.762 0.053 0.000 1.446 68 H HN 0.358 nan 8.280 nan 0.000 0.512 69 K N 1.823 122.328 120.400 0.175 0.000 2.468 69 K HA 0.258 4.578 4.320 0.000 0.000 0.252 69 K C -0.077 176.583 176.600 0.100 0.000 0.932 69 K CA -0.544 55.815 56.287 0.120 0.000 0.794 69 K CB 3.250 35.817 32.500 0.111 0.000 1.241 69 K HN 0.229 nan 8.250 nan 0.000 0.428 70 K N 0.559 121.007 120.400 0.081 0.000 2.166 70 K HA 0.371 4.691 4.320 0.000 0.000 0.245 70 K C -0.710 175.933 176.600 0.073 0.000 0.967 70 K CA -0.624 55.710 56.287 0.079 0.000 0.863 70 K CB 0.844 33.386 32.500 0.070 0.000 1.107 70 K HN 0.203 nan 8.250 nan 0.000 0.436 71 D N 0.512 120.964 120.400 0.087 0.000 2.533 71 D HA 0.144 4.784 4.640 0.000 0.000 0.236 71 D C 1.104 177.425 176.300 0.034 0.000 1.137 71 D CA 2.112 56.157 54.000 0.076 0.000 0.867 71 D CB 0.638 41.520 40.800 0.137 0.000 1.170 71 D HN 0.865 nan 8.370 nan 0.000 0.474 72 G N 2.306 111.110 108.800 0.007 0.000 2.232 72 G HA2 -0.238 3.722 3.960 0.000 0.000 0.226 72 G HA3 -0.238 3.722 3.960 0.000 0.000 0.226 72 G C 0.004 174.908 174.900 0.008 0.000 0.996 72 G CA -0.254 44.841 45.100 -0.008 0.000 0.626 72 G HN 0.536 nan 8.290 nan 0.000 0.509 73 D N 0.953 121.367 120.400 0.023 0.000 2.425 73 D HA 0.405 5.045 4.640 0.000 0.000 0.247 73 D C 0.979 177.292 176.300 0.023 0.000 1.147 73 D CA 0.209 54.225 54.000 0.027 0.000 0.879 73 D CB 0.782 41.607 40.800 0.041 0.000 1.179 73 D HN 0.376 nan 8.370 nan 0.000 0.456 74 I N 1.732 122.313 120.570 0.019 0.000 2.325 74 I HA 0.147 4.317 4.170 0.000 0.000 0.291 74 I C 0.845 176.974 176.117 0.020 0.000 1.019 74 I CA 0.077 61.386 61.300 0.016 0.000 1.302 74 I CB 1.212 39.219 38.000 0.011 0.000 1.401 74 I HN 0.087 nan 8.210 nan 0.000 0.485 75 T N 3.933 118.500 114.554 0.022 0.000 2.896 75 T HA 0.627 4.977 4.350 0.000 0.000 0.297 75 T C -0.037 174.674 174.700 0.019 0.000 1.108 75 T CA -0.438 61.676 62.100 0.023 0.000 1.004 75 T CB 1.818 70.705 68.868 0.031 0.000 1.159 75 T HN 0.743 nan 8.240 nan 0.000 0.499 76 G N 1.160 109.970 108.800 0.016 0.000 2.522 76 G HA2 0.503 4.463 3.960 0.000 0.000 0.304 76 G HA3 0.503 4.463 3.960 0.000 0.000 0.304 76 G C -0.471 174.437 174.900 0.015 0.000 1.210 76 G CA -0.570 44.538 45.100 0.013 0.000 0.960 76 G HN 0.837 nan 8.290 nan 0.000 0.497 77 K N 0.185 120.593 120.400 0.013 0.000 2.518 77 K HA -0.042 4.278 4.320 0.000 0.000 0.276 77 K C 0.329 176.936 176.600 0.011 0.000 0.974 77 K CA 0.373 56.669 56.287 0.014 0.000 0.986 77 K CB 0.082 32.589 32.500 0.011 0.000 0.901 77 K HN 0.528 nan 8.250 nan 0.000 0.497 78 N N 0.794 119.502 118.700 0.013 0.000 2.754 78 N HA -0.193 4.547 4.740 0.000 0.000 0.248 78 N C -1.277 174.234 175.510 0.002 0.000 1.093 78 N CA 1.217 54.272 53.050 0.009 0.000 0.699 78 N CB -1.353 37.138 38.487 0.005 0.000 1.016 78 N HN 0.490 nan 8.380 nan 0.000 0.552 79 S N -0.241 115.464 115.700 0.007 0.000 2.462 79 S HA 0.440 4.910 4.470 0.000 0.000 0.294 79 S C 0.115 174.714 174.600 -0.001 0.000 1.144 79 S CA -0.271 57.929 58.200 0.000 0.000 1.088 79 S CB 1.009 64.217 63.200 0.013 0.000 1.009 79 S HN 0.155 nan 8.310 nan 0.000 0.484 80 T N 6.834 121.361 114.554 -0.045 0.000 2.737 80 T HA 0.267 4.617 4.350 0.000 0.000 0.296 80 T C 1.424 176.123 174.700 -0.001 0.000 0.922 80 T CA -0.300 61.764 62.100 -0.059 0.000 1.079 80 T CB 0.429 69.175 68.868 -0.203 0.000 0.892 80 T HN 0.610 nan 8.240 nan 0.000 0.514 81 L N 3.313 124.595 121.223 0.098 0.000 2.127 81 L HA 0.211 4.551 4.340 0.000 0.000 0.203 81 L C 0.423 177.471 176.870 0.297 0.000 1.080 81 L CA 0.548 55.489 54.840 0.169 0.000 0.768 81 L CB 0.019 42.158 42.059 0.133 0.000 0.924 81 L HN 0.359 nan 8.230 nan 0.000 0.444 82 V N -0.644 119.464 119.914 0.323 0.000 2.760 82 V HA 0.436 4.556 4.120 0.000 0.000 0.309 82 V C -0.508 175.799 176.094 0.355 0.000 1.077 82 V CA -0.631 61.916 62.300 0.412 0.000 0.910 82 V CB 2.012 34.064 31.823 0.380 0.000 1.008 82 V HN 0.305 nan 8.190 nan 0.000 0.424 83 S N 2.036 117.916 115.700 0.300 0.000 2.632 83 S HA 1.050 5.520 4.470 0.000 0.000 0.289 83 S C -0.229 174.146 174.600 -0.375 0.000 1.115 83 S CA -0.031 58.130 58.200 -0.065 0.000 0.889 83 S CB 2.481 65.728 63.200 0.079 0.000 1.116 83 S HN 1.803 nan 8.310 nan 0.000 0.486 84 G N 0.205 108.427 108.800 -0.964 0.000 2.335 84 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 84 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 84 G C -2.042 172.470 174.900 -0.645 0.000 1.261 84 G CA -0.280 44.413 45.100 -0.679 0.000 0.871 84 G HN 1.126 nan 8.290 nan 0.000 0.491 85 E N -0.967 119.162 120.200 -0.118 0.000 2.317 85 E HA 0.782 5.132 4.350 0.000 0.000 0.270 85 E C -0.682 176.096 176.600 0.297 0.000 0.885 85 E CA -0.761 55.719 56.400 0.133 0.000 0.760 85 E CB 2.369 32.103 29.700 0.057 0.000 1.227 85 E HN 1.533 nan 8.360 nan 0.000 0.434 86 A N 2.198 125.189 122.820 0.285 0.000 2.587 86 A HA 0.501 4.821 4.320 0.000 0.000 0.293 86 A C -1.551 176.112 177.584 0.132 0.000 1.087 86 A CA -0.861 51.278 52.037 0.169 0.000 0.692 86 A CB 1.432 20.450 19.000 0.030 0.000 1.291 86 A HN 0.531 nan 8.150 nan 0.000 0.407 87 L N 1.693 123.006 121.223 0.150 0.000 2.477 87 L HA 0.410 4.750 4.340 0.000 0.000 0.272 87 L C 1.590 178.501 176.870 0.069 0.000 1.157 87 L CA 1.091 56.010 54.840 0.133 0.000 0.889 87 L CB 0.735 42.922 42.059 0.213 0.000 1.158 87 L HN 0.973 nan 8.230 nan 0.000 0.473 88 A N 5.601 128.434 122.820 0.021 0.000 1.933 88 A HA -0.194 4.126 4.320 0.000 0.000 0.218 88 A C 2.037 179.578 177.584 -0.072 0.000 1.175 88 A CA 1.751 53.778 52.037 -0.016 0.000 0.628 88 A CB -0.733 18.262 19.000 -0.009 0.000 0.814 88 A HN 0.850 nan 8.150 nan 0.000 0.444 89 I N -1.875 118.613 120.570 -0.137 0.000 2.530 89 I HA -0.274 3.896 4.170 0.000 0.000 0.257 89 I C 1.793 177.658 176.117 -0.421 0.000 1.179 89 I CA 1.457 62.585 61.300 -0.287 0.000 1.440 89 I CB -0.023 37.745 38.000 -0.386 0.000 1.087 89 I HN 0.482 nan 8.210 nan 0.000 0.440 90 Y N -1.076 119.158 120.300 -0.111 0.000 2.503 90 Y HA -0.023 4.527 4.550 0.000 0.000 0.277 90 Y C 1.782 177.644 175.900 -0.063 0.000 1.102 90 Y CA 0.337 58.383 58.100 -0.091 0.000 1.261 90 Y CB -0.086 38.310 38.460 -0.107 0.000 1.096 90 Y HN 0.125 nan 8.280 nan 0.000 0.546 91 L N -0.297 120.941 121.223 0.025 0.000 2.102 91 L HA -0.015 4.325 4.340 0.000 0.000 0.202 91 L C 1.818 178.662 176.870 -0.044 0.000 1.076 91 L CA 1.595 56.400 54.840 -0.059 0.000 0.761 91 L CB -0.735 41.213 42.059 -0.185 0.000 0.921 91 L HN 0.125 nan 8.230 nan 0.000 0.444 92 L N -0.044 121.149 121.223 -0.051 0.000 2.131 92 L HA -0.109 4.232 4.340 0.000 0.000 0.210 92 L C -0.349 176.503 176.870 -0.031 0.000 1.092 92 L CA 0.849 55.664 54.840 -0.042 0.000 0.759 92 L CB -1.943 40.089 42.059 -0.044 0.000 0.903 92 L HN 0.295 nan 8.230 nan 0.000 0.435 93 P HA -0.091 nan 4.420 nan 0.000 0.229 93 P C 1.488 178.789 177.300 0.002 0.000 1.160 93 P CA 1.122 64.210 63.100 -0.020 0.000 0.777 93 P CB 0.051 31.735 31.700 -0.027 0.000 0.814 94 I N -4.330 116.253 120.570 0.023 0.000 4.018 94 I HA 0.237 4.407 4.170 0.000 0.000 0.337 94 I C 1.917 178.048 176.117 0.024 0.000 1.327 94 I CA 0.035 61.358 61.300 0.039 0.000 1.100 94 I CB -0.427 37.627 38.000 0.090 0.000 1.025 94 I HN -0.154 nan 8.210 nan 0.000 0.396 95 E N 2.378 122.582 120.200 0.007 0.000 2.038 95 E HA -0.313 4.037 4.350 0.000 0.000 0.195 95 E C 2.255 178.851 176.600 -0.007 0.000 1.000 95 E CA 1.592 57.992 56.400 -0.001 0.000 0.803 95 E CB -0.019 29.675 29.700 -0.010 0.000 0.750 95 E HN 0.322 nan 8.360 nan 0.000 0.448 96 R N 0.533 121.022 120.500 -0.020 0.000 2.092 96 R HA -0.041 4.299 4.340 0.000 0.000 0.231 96 R C 2.254 178.517 176.300 -0.061 0.000 1.119 96 R CA 1.179 57.257 56.100 -0.037 0.000 0.970 96 R CB -0.917 29.356 30.300 -0.045 0.000 0.864 96 R HN 0.204 nan 8.270 nan 0.000 0.440 97 V N 0.720 120.602 119.914 -0.053 0.000 2.295 97 V HA -0.236 3.884 4.120 0.000 0.000 0.246 97 V C 2.326 178.428 176.094 0.012 0.000 1.049 97 V CA 2.010 64.267 62.300 -0.071 0.000 1.024 97 V CB -0.368 31.452 31.823 -0.005 0.000 0.648 97 V HN 0.265 nan 8.190 nan 0.000 0.447 98 I N -0.677 119.920 120.570 0.044 0.000 2.179 98 I HA -0.258 3.912 4.170 0.000 0.000 0.242 98 I C 2.300 178.446 176.117 0.047 0.000 1.088 98 I CA 1.578 62.906 61.300 0.046 0.000 1.357 98 I CB -0.288 37.659 38.000 -0.088 0.000 1.051 98 I HN 0.260 nan 8.210 nan 0.000 0.409 99 L N 0.289 121.520 121.223 0.013 0.000 2.027 99 L HA -0.198 4.142 4.340 0.000 0.000 0.206 99 L C 2.304 179.184 176.870 0.018 0.000 1.074 99 L CA 1.192 56.045 54.840 0.021 0.000 0.745 99 L CB -0.758 41.310 42.059 0.014 0.000 0.898 99 L HN 0.285 nan 8.230 nan 0.000 0.433 100 N N -0.126 118.545 118.700 -0.047 0.000 2.149 100 N HA -0.192 4.548 4.740 0.000 0.000 0.188 100 N C 1.702 177.170 175.510 -0.070 0.000 1.019 100 N CA 1.400 54.390 53.050 -0.099 0.000 0.857 100 N CB -0.380 37.971 38.487 -0.227 0.000 0.997 100 N HN 0.139 nan 8.380 nan 0.000 0.426 101 F N 1.216 121.146 119.950 -0.033 0.000 2.075 101 F HA 0.017 4.544 4.527 0.000 0.000 0.297 101 F C 2.241 178.046 175.800 0.008 0.000 1.113 101 F CA 0.677 58.648 58.000 -0.050 0.000 1.218 101 F CB -0.590 38.332 39.000 -0.130 0.000 0.984 101 F HN -0.024 nan 8.300 nan 0.000 0.472 102 I N -0.626 120.059 120.570 0.191 0.000 2.394 102 I HA -0.278 3.892 4.170 0.000 0.000 0.251 102 I C 2.201 178.393 176.117 0.125 0.000 1.136 102 I CA 1.127 62.498 61.300 0.119 0.000 1.425 102 I CB -0.596 37.445 38.000 0.068 0.000 1.079 102 I HN 0.240 nan 8.210 nan 0.000 0.425 103 Q N -0.292 119.585 119.800 0.129 0.000 2.119 103 Q HA -0.242 4.098 4.340 0.000 0.000 0.201 103 Q C 2.091 178.209 176.000 0.197 0.000 0.972 103 Q CA 1.646 57.526 55.803 0.130 0.000 0.847 103 Q CB -0.237 28.560 28.738 0.098 0.000 0.903 103 Q HN 0.597 nan 8.270 nan 0.000 0.433 104 H N 0.391 119.547 119.070 0.145 0.000 2.276 104 H HA -0.040 4.516 4.556 0.000 0.000 0.301 104 H C 1.974 177.405 175.328 0.172 0.000 1.073 104 H CA 1.817 58.011 56.048 0.244 0.000 1.311 104 H CB -0.076 29.799 29.762 0.188 0.000 1.379 104 H HN 0.220 nan 8.280 nan 0.000 0.494 105 A N -0.069 122.900 122.820 0.247 0.000 1.883 105 A HA -0.202 4.118 4.320 0.000 0.000 0.217 105 A C 2.559 180.141 177.584 -0.003 0.000 1.186 105 A CA 2.076 54.180 52.037 0.112 0.000 0.624 105 A CB -0.979 18.112 19.000 0.152 0.000 0.822 105 A HN 0.548 nan 8.150 nan 0.000 0.444 106 S N -0.358 115.365 115.700 0.039 0.000 2.399 106 S HA -0.043 4.427 4.470 0.000 0.000 0.231 106 S C 2.053 176.644 174.600 -0.015 0.000 1.022 106 S CA 0.982 59.191 58.200 0.015 0.000 0.983 106 S CB -0.676 62.552 63.200 0.046 0.000 0.803 106 S HN 0.792 nan 8.310 nan 0.000 0.480 107 G N 1.911 110.717 108.800 0.011 0.000 2.440 107 G HA2 -0.165 3.795 3.960 0.000 0.000 0.218 107 G HA3 -0.165 3.795 3.960 0.000 0.000 0.218 107 G C 1.322 176.058 174.900 -0.272 0.000 1.154 107 G CA 0.764 45.885 45.100 0.036 0.000 0.767 107 G HN 0.494 nan 8.290 nan 0.000 0.552 108 I N 1.211 121.420 120.570 -0.602 0.000 2.202 108 I HA -0.113 4.057 4.170 0.000 0.000 0.242 108 I C 3.325 179.267 176.117 -0.293 0.000 1.091 108 I CA 0.896 61.795 61.300 -0.668 0.000 1.368 108 I CB -0.337 37.257 38.000 -0.676 0.000 1.058 108 I HN 0.239 nan 8.210 nan 0.000 0.410 109 A N 0.392 123.097 122.820 -0.192 0.000 1.908 109 A HA -0.219 4.101 4.320 0.000 0.000 0.218 109 A C 2.493 180.035 177.584 -0.070 0.000 1.181 109 A CA 2.442 54.409 52.037 -0.117 0.000 0.627 109 A CB -0.747 18.200 19.000 -0.089 0.000 0.818 109 A HN 0.414 nan 8.150 nan 0.000 0.445 110 S N -0.692 114.975 115.700 -0.054 0.000 2.357 110 S HA -0.101 4.369 4.470 0.000 0.000 0.221 110 S C 1.874 176.484 174.600 0.015 0.000 1.031 110 S CA 1.225 59.419 58.200 -0.010 0.000 0.982 110 S CB -0.410 62.795 63.200 0.008 0.000 0.853 110 S HN 0.524 nan 8.310 nan 0.000 0.458 111 I N 2.207 122.789 120.570 0.021 0.000 2.226 111 I HA -0.162 4.008 4.170 0.000 0.000 0.245 111 I C 2.130 178.360 176.117 0.188 0.000 1.100 111 I CA 1.548 62.914 61.300 0.111 0.000 1.374 111 I CB -0.994 37.093 38.000 0.145 0.000 1.057 111 I HN 0.182 nan 8.210 nan 0.000 0.413 112 T N 0.581 115.177 114.554 0.070 0.000 2.684 112 T HA -0.247 4.103 4.350 0.000 0.000 0.267 112 T C 2.018 176.788 174.700 0.117 0.000 1.036 112 T CA 1.859 64.005 62.100 0.077 0.000 1.148 112 T CB -0.350 68.500 68.868 -0.031 0.000 0.863 112 T HN 0.245 nan 8.240 nan 0.000 0.436 113 R N 1.507 122.040 120.500 0.055 0.000 2.096 113 R HA -0.065 4.275 4.340 0.000 0.000 0.235 113 R C 2.337 178.668 176.300 0.051 0.000 1.127 113 R CA 1.830 57.954 56.100 0.041 0.000 0.968 113 R CB -0.781 29.526 30.300 0.011 0.000 0.861 113 R HN 0.569 nan 8.270 nan 0.000 0.440 114 Q N -1.055 118.775 119.800 0.049 0.000 2.124 114 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 114 Q C 1.587 177.551 176.000 -0.060 0.000 0.977 114 Q CA 1.886 57.674 55.803 -0.026 0.000 0.850 114 Q CB -0.208 28.486 28.738 -0.072 0.000 0.901 114 Q HN 0.442 nan 8.270 nan 0.000 0.429 115 F N -0.542 119.405 119.950 -0.005 0.000 2.163 115 F HA -0.156 4.371 4.527 0.000 0.000 0.297 115 F C 2.246 178.046 175.800 0.000 0.000 1.094 115 F CA 0.901 58.901 58.000 -0.000 0.000 1.290 115 F CB -0.230 38.771 39.000 0.002 0.000 1.017 115 F HN -0.062 nan 8.300 nan 0.000 0.483 116 V N 0.008 120.030 119.914 0.180 0.000 2.295 116 V HA -0.304 3.816 4.120 0.000 0.000 0.246 116 V C 1.906 178.032 176.094 0.054 0.000 1.049 116 V CA 2.093 64.451 62.300 0.096 0.000 1.024 116 V CB -0.572 31.288 31.823 0.063 0.000 0.648 116 V HN 0.238 nan 8.190 nan 0.000 0.447 117 D N -0.268 120.151 120.400 0.033 0.000 2.149 117 D HA -0.185 4.455 4.640 0.000 0.000 0.198 117 D C 2.178 178.478 176.300 -0.001 0.000 0.990 117 D CA 1.432 55.437 54.000 0.008 0.000 0.839 117 D CB -0.167 40.629 40.800 -0.007 0.000 0.948 117 D HN 0.515 nan 8.370 nan 0.000 0.460 118 E N 0.332 120.528 120.200 -0.008 0.000 2.358 118 E HA -0.078 4.272 4.350 0.000 0.000 0.195 118 E C 1.560 178.166 176.600 0.010 0.000 1.010 118 E CA 0.258 56.645 56.400 -0.021 0.000 0.856 118 E CB 0.197 29.850 29.700 -0.078 0.000 0.795 118 E HN 0.223 nan 8.360 nan 0.000 0.504 119 V N -2.052 117.884 119.914 0.036 0.000 3.542 119 V HA 0.313 4.433 4.120 0.000 0.000 0.296 119 V C 0.858 176.964 176.094 0.020 0.000 1.364 119 V CA -0.021 62.300 62.300 0.036 0.000 1.118 119 V CB -0.140 31.718 31.823 0.057 0.000 0.972 119 V HN 0.103 nan 8.190 nan 0.000 0.430 120 S N 1.592 117.301 115.700 0.015 0.000 2.593 120 S HA 0.374 4.844 4.470 0.000 0.000 0.300 120 S C 1.549 176.151 174.600 0.003 0.000 1.267 120 S CA 1.313 59.518 58.200 0.008 0.000 1.065 120 S CB -0.192 63.011 63.200 0.005 0.000 0.807 120 S HN 2.179 nan 8.310 nan 0.000 0.499 121 G N 2.914 111.715 108.800 0.000 0.000 2.143 121 G HA2 -0.234 3.726 3.960 0.000 0.000 0.249 121 G HA3 -0.234 3.726 3.960 0.000 0.000 0.249 121 G C 0.190 175.087 174.900 -0.005 0.000 0.981 121 G CA 0.634 45.732 45.100 -0.003 0.000 0.665 121 G HN 1.401 nan 8.290 nan 0.000 0.528 122 T N -2.968 111.583 114.554 -0.006 0.000 2.940 122 T HA 0.680 5.031 4.350 0.000 0.000 0.288 122 T C 1.197 175.884 174.700 -0.022 0.000 1.045 122 T CA 0.080 62.172 62.100 -0.012 0.000 1.018 122 T CB 1.715 70.578 68.868 -0.008 0.000 1.151 122 T HN 0.510 nan 8.240 nan 0.000 0.529 123 K N 0.159 120.537 120.400 -0.037 0.000 2.459 123 K HA 0.231 4.551 4.320 0.000 0.000 0.193 123 K C 0.267 176.815 176.600 -0.086 0.000 1.030 123 K CA -0.205 56.047 56.287 -0.058 0.000 1.026 123 K CB -0.122 32.336 32.500 -0.070 0.000 0.809 123 K HN 0.321 nan 8.250 nan 0.000 0.504 124 V N 2.855 122.728 119.914 -0.068 0.000 2.715 124 V HA 0.052 4.173 4.120 0.000 0.000 0.299 124 V C 0.107 176.181 176.094 -0.034 0.000 1.054 124 V CA -0.138 62.114 62.300 -0.079 0.000 1.077 124 V CB 1.035 32.842 31.823 -0.026 0.000 0.972 124 V HN 0.251 nan 8.190 nan 0.000 0.484 125 K N 4.433 124.822 120.400 -0.019 0.000 2.207 125 K HA 0.537 4.857 4.320 0.000 0.000 0.255 125 K C -0.725 175.983 176.600 0.180 0.000 0.941 125 K CA -0.741 55.616 56.287 0.116 0.000 0.825 125 K CB 2.096 34.739 32.500 0.238 0.000 1.119 125 K HN 0.343 nan 8.250 nan 0.000 0.430 126 I N 3.226 123.866 120.570 0.116 0.000 2.395 126 I HA 0.253 4.423 4.170 0.000 0.000 0.289 126 I C 0.732 176.881 176.117 0.053 0.000 1.023 126 I CA -0.223 61.120 61.300 0.071 0.000 1.350 126 I CB 0.431 38.452 38.000 0.036 0.000 1.409 126 I HN 0.292 nan 8.210 nan 0.000 0.507 127 R N 3.447 123.960 120.500 0.021 0.000 2.778 127 R HA 0.501 4.841 4.340 0.000 0.000 0.277 127 R C -0.016 176.256 176.300 -0.046 0.000 0.977 127 R CA -0.664 55.426 56.100 -0.017 0.000 0.950 127 R CB 2.306 32.577 30.300 -0.049 0.000 1.165 127 R HN 0.751 nan 8.270 nan 0.000 0.474 128 S N -0.025 115.651 115.700 -0.039 0.000 2.634 128 S HA 0.357 4.827 4.470 0.000 0.000 0.261 128 S C 0.566 175.157 174.600 -0.015 0.000 1.271 128 S CA -0.461 57.718 58.200 -0.036 0.000 0.985 128 S CB 1.303 64.489 63.200 -0.023 0.000 0.968 128 S HN 0.708 nan 8.310 nan 0.000 0.568 129 T N -1.796 112.755 114.554 -0.004 0.000 2.718 129 T HA 0.518 4.868 4.350 0.000 0.000 0.267 129 T C 0.307 175.025 174.700 0.031 0.000 0.957 129 T CA -1.114 60.995 62.100 0.015 0.000 1.025 129 T CB 0.890 69.762 68.868 0.006 0.000 1.355 129 T HN 0.548 nan 8.240 nan 0.000 0.572 130 R N -0.034 120.490 120.500 0.040 0.000 2.388 130 R HA 0.225 4.565 4.340 0.000 0.000 0.247 130 R C 0.264 176.591 176.300 0.046 0.000 0.931 130 R CA -0.052 56.075 56.100 0.045 0.000 1.082 130 R CB 0.061 30.390 30.300 0.048 0.000 1.135 130 R HN 0.433 nan 8.270 nan 0.000 0.525 131 K N 1.785 122.210 120.400 0.042 0.000 2.502 131 K HA 0.045 4.365 4.320 0.000 0.000 0.244 131 K C -0.095 176.547 176.600 0.069 0.000 1.249 131 K CA 0.032 56.348 56.287 0.049 0.000 1.193 131 K CB 0.322 32.845 32.500 0.038 0.000 1.674 131 K HN 0.095 nan 8.250 nan 0.000 0.302 132 T N -2.595 112.007 114.554 0.080 0.000 2.948 132 T HA 0.250 4.600 4.350 0.000 0.000 0.285 132 T C 0.444 175.220 174.700 0.126 0.000 1.019 132 T CA -0.861 61.306 62.100 0.112 0.000 1.013 132 T CB 1.418 70.348 68.868 0.103 0.000 1.117 132 T HN 0.019 nan 8.240 nan 0.000 0.533 133 T N 3.720 118.381 114.554 0.179 0.000 2.888 133 T HA 0.287 4.637 4.350 0.000 0.000 0.301 133 T C -2.344 172.416 174.700 0.101 0.000 1.001 133 T CA -0.449 61.745 62.100 0.158 0.000 1.147 133 T CB -0.018 68.988 68.868 0.229 0.000 0.931 133 T HN 0.451 nan 8.240 nan 0.000 0.541 134 P HA 0.217 nan 4.420 nan 0.000 0.263 134 P C 1.085 178.412 177.300 0.044 0.000 1.195 134 P CA 0.793 63.923 63.100 0.050 0.000 0.762 134 P CB 0.324 32.044 31.700 0.034 0.000 0.799 135 G N 2.734 111.564 108.800 0.051 0.000 2.217 135 G HA2 -0.248 3.712 3.960 0.000 0.000 0.246 135 G HA3 -0.248 3.712 3.960 0.000 0.000 0.246 135 G C 0.353 175.299 174.900 0.076 0.000 0.990 135 G CA -0.037 45.096 45.100 0.054 0.000 0.627 135 G HN 0.505 nan 8.290 nan 0.000 0.522 136 L N 0.316 121.590 121.223 0.086 0.000 3.202 136 L HA 0.363 4.703 4.340 0.000 0.000 0.278 136 L C 2.046 179.003 176.870 0.145 0.000 1.268 136 L CA -0.060 54.851 54.840 0.118 0.000 1.034 136 L CB 0.579 42.690 42.059 0.087 0.000 1.407 136 L HN 0.169 nan 8.230 nan 0.000 0.581 137 R N 1.286 121.856 120.500 0.115 0.000 2.113 137 R HA -0.180 4.160 4.340 0.000 0.000 0.244 137 R C 2.011 178.386 176.300 0.124 0.000 1.142 137 R CA 2.178 58.342 56.100 0.106 0.000 0.953 137 R CB -0.103 30.241 30.300 0.074 0.000 0.860 137 R HN 0.193 nan 8.270 nan 0.000 0.438 138 M N -0.322 119.359 119.600 0.134 0.000 2.193 138 M HA 0.007 4.487 4.480 0.000 0.000 0.265 138 M C 2.058 178.522 176.300 0.272 0.000 1.071 138 M CA 0.908 56.300 55.300 0.153 0.000 1.140 138 M CB -1.083 31.569 32.600 0.088 0.000 1.369 138 M HN 0.271 nan 8.290 nan 0.000 0.423 139 L N 1.281 122.697 121.223 0.321 0.000 2.012 139 L HA -0.194 4.146 4.340 0.000 0.000 0.210 139 L C 1.664 178.721 176.870 0.310 0.000 1.073 139 L CA 2.102 57.150 54.840 0.347 0.000 0.748 139 L CB -0.967 41.190 42.059 0.164 0.000 0.891 139 L HN 0.180 nan 8.230 nan 0.000 0.431 140 D N -0.267 120.280 120.400 0.244 0.000 2.097 140 D HA -0.184 4.456 4.640 0.000 0.000 0.195 140 D C 2.214 178.575 176.300 0.103 0.000 0.989 140 D CA 1.484 55.584 54.000 0.167 0.000 0.827 140 D CB -0.078 40.823 40.800 0.168 0.000 0.966 140 D HN 0.378 nan 8.370 nan 0.000 0.456 141 K N -0.596 119.878 120.400 0.124 0.000 2.097 141 K HA -0.142 4.178 4.320 0.000 0.000 0.205 141 K C 2.170 178.832 176.600 0.103 0.000 1.050 141 K CA 0.574 56.911 56.287 0.083 0.000 0.938 141 K CB -0.245 32.300 32.500 0.076 0.000 0.718 141 K HN 0.195 nan 8.250 nan 0.000 0.442 142 Y N 1.883 122.225 120.300 0.070 0.000 2.128 142 Y HA -0.289 4.262 4.550 0.000 0.000 0.284 142 Y C 2.219 178.152 175.900 0.055 0.000 1.154 142 Y CA 1.831 59.983 58.100 0.087 0.000 1.149 142 Y CB -0.347 38.233 38.460 0.200 0.000 0.976 142 Y HN -0.072 nan 8.280 nan 0.000 0.505 143 S N -0.454 115.247 115.700 0.002 0.000 2.382 143 S HA -0.187 4.283 4.470 0.000 0.000 0.228 143 S C 2.115 176.611 174.600 -0.173 0.000 1.027 143 S CA 1.356 59.474 58.200 -0.136 0.000 0.991 143 S CB -0.725 62.455 63.200 -0.034 0.000 0.823 143 S HN 0.359 nan 8.310 nan 0.000 0.469 144 V N 1.120 120.963 119.914 -0.119 0.000 2.343 144 V HA -0.244 3.876 4.120 0.000 0.000 0.247 144 V C 2.454 178.482 176.094 -0.111 0.000 1.051 144 V CA 1.511 63.745 62.300 -0.110 0.000 1.036 144 V CB -0.869 30.907 31.823 -0.079 0.000 0.654 144 V HN 0.598 nan 8.190 nan 0.000 0.451 145 C N -0.336 118.887 119.300 -0.129 0.000 2.429 145 C HA -0.119 4.341 4.460 0.000 0.000 0.277 145 C C 2.578 177.464 174.990 -0.174 0.000 1.262 145 C CA 0.359 59.300 59.018 -0.127 0.000 1.733 145 C CB -0.964 26.714 27.740 -0.104 0.000 2.010 145 C HN 0.467 nan 8.230 nan 0.000 0.483 146 I N 1.584 121.974 120.570 -0.299 0.000 2.286 146 I HA -0.105 4.065 4.170 0.000 0.000 0.248 146 I C 2.637 178.669 176.117 -0.142 0.000 1.115 146 I CA 2.001 63.142 61.300 -0.266 0.000 1.392 146 I CB -1.884 35.885 38.000 -0.385 0.000 1.065 146 I HN 0.408 nan 8.210 nan 0.000 0.418 147 G N -0.144 108.581 108.800 -0.125 0.000 2.625 147 G HA2 0.077 4.037 3.960 0.000 0.000 0.214 147 G HA3 0.077 4.037 3.960 0.000 0.000 0.214 147 G C 1.366 176.244 174.900 -0.037 0.000 1.132 147 G CA 0.799 45.858 45.100 -0.068 0.000 0.782 147 G HN 0.614 nan 8.290 nan 0.000 0.538 148 G N -1.958 106.815 108.800 -0.044 0.000 2.163 148 G HA2 0.050 4.010 3.960 0.000 0.000 0.213 148 G HA3 0.050 4.010 3.960 0.000 0.000 0.213 148 G C 0.658 175.557 174.900 -0.002 0.000 0.991 148 G CA 0.154 45.244 45.100 -0.017 0.000 0.653 148 G HN 1.012 nan 8.290 nan 0.000 0.518 149 G N -0.781 108.010 108.800 -0.015 0.000 2.537 149 G HA2 0.700 4.660 3.960 0.000 0.000 0.297 149 G HA3 0.700 4.660 3.960 0.000 0.000 0.297 149 G C -0.240 174.661 174.900 0.000 0.000 1.310 149 G CA -0.112 44.989 45.100 0.001 0.000 1.027 149 G HN 0.410 nan 8.290 nan 0.000 0.505 150 E N -1.661 118.546 120.200 0.012 0.000 2.431 150 E HA 0.592 4.942 4.350 0.000 0.000 0.268 150 E C -1.199 175.387 176.600 -0.022 0.000 0.953 150 E CA -0.803 55.598 56.400 0.002 0.000 0.810 150 E CB 2.216 31.935 29.700 0.032 0.000 1.369 150 E HN 0.393 nan 8.360 nan 0.000 0.440 151 S N -0.358 115.321 115.700 -0.035 0.000 2.571 151 S HA 0.173 4.643 4.470 0.000 0.000 0.284 151 S C -0.559 174.016 174.600 -0.043 0.000 1.128 151 S CA -0.518 57.663 58.200 -0.032 0.000 0.970 151 S CB 0.774 63.961 63.200 -0.022 0.000 1.039 151 S HN 0.685 nan 8.310 nan 0.000 0.485 152 Y N 6.158 126.358 120.300 -0.166 0.000 2.163 152 Y HA 0.198 4.748 4.550 0.000 0.000 0.288 152 Y C 0.896 176.720 175.900 -0.127 0.000 1.136 152 Y CA 1.814 59.804 58.100 -0.184 0.000 1.147 152 Y CB 0.163 38.523 38.460 -0.168 0.000 0.987 152 Y HN 0.819 nan 8.280 nan 0.000 0.509 153 R N -1.389 118.967 120.500 -0.241 0.000 2.710 153 R HA 0.271 4.612 4.340 0.000 0.000 0.270 153 R C -0.375 175.861 176.300 -0.108 0.000 1.021 153 R CA -0.328 55.600 56.100 -0.285 0.000 0.889 153 R CB 0.738 30.818 30.300 -0.366 0.000 1.243 153 R HN -0.104 nan 8.270 nan 0.000 0.464 154 D N 0.152 120.498 120.400 -0.091 0.000 2.162 154 D HA -0.034 4.606 4.640 0.000 0.000 0.203 154 D C 0.053 176.344 176.300 -0.016 0.000 0.967 154 D CA 1.774 55.751 54.000 -0.037 0.000 0.840 154 D CB 0.002 40.780 40.800 -0.036 0.000 0.972 154 D HN 0.626 nan 8.370 nan 0.000 0.482 155 N N -1.580 117.103 118.700 -0.027 0.000 3.526 155 N HA 0.085 4.825 4.740 0.000 0.000 0.328 155 N C 0.049 175.558 175.510 -0.002 0.000 1.601 155 N CA -0.616 52.432 53.050 -0.003 0.000 0.834 155 N CB 0.382 38.870 38.487 0.001 0.000 1.983 155 N HN -0.170 nan 8.380 nan 0.000 0.579 156 L N -0.137 121.095 121.223 0.014 0.000 2.465 156 L HA 0.109 4.449 4.340 0.000 0.000 0.224 156 L C 1.258 178.132 176.870 0.005 0.000 1.145 156 L CA 0.573 55.428 54.840 0.024 0.000 0.834 156 L CB -0.382 41.701 42.059 0.040 0.000 0.944 156 L HN 0.573 nan 8.230 nan 0.000 0.451 157 C N -0.033 119.260 119.300 -0.011 0.000 2.512 157 C HA -0.015 4.445 4.460 0.000 0.000 0.276 157 C C 1.906 176.871 174.990 -0.042 0.000 1.368 157 C CA 0.354 59.359 59.018 -0.021 0.000 1.755 157 C CB -0.579 27.149 27.740 -0.021 0.000 2.008 157 C HN 0.640 nan 8.230 nan 0.000 0.511 158 D N 0.153 120.511 120.400 -0.070 0.000 2.402 158 D HA 0.296 4.937 4.640 0.000 0.000 0.216 158 D C 0.434 176.625 176.300 -0.182 0.000 1.128 158 D CA 0.321 54.255 54.000 -0.110 0.000 0.833 158 D CB 0.261 40.992 40.800 -0.116 0.000 0.971 158 D HN 0.445 nan 8.370 nan 0.000 0.503 159 G N -0.525 108.181 108.800 -0.156 0.000 2.667 159 G HA2 0.416 4.377 3.960 0.000 0.000 0.294 159 G HA3 0.416 4.377 3.960 0.000 0.000 0.294 159 G C -1.542 173.359 174.900 0.002 0.000 1.467 159 G CA -0.672 44.310 45.100 -0.197 0.000 0.852 159 G HN 0.007 nan 8.290 nan 0.000 0.521 160 V N 1.260 121.245 119.914 0.118 0.000 2.461 160 V HA 0.628 4.748 4.120 0.000 0.000 0.275 160 V C -0.378 175.873 176.094 0.262 0.000 1.047 160 V CA -0.478 61.911 62.300 0.148 0.000 0.955 160 V CB 1.197 33.087 31.823 0.112 0.000 0.988 160 V HN 0.676 nan 8.190 nan 0.000 0.471 161 L N 7.223 128.543 121.223 0.162 0.000 2.555 161 L HA 0.557 4.897 4.340 0.000 0.000 0.264 161 L C -0.596 176.321 176.870 0.079 0.000 0.972 161 L CA 0.056 54.979 54.840 0.139 0.000 0.876 161 L CB 1.391 43.563 42.059 0.188 0.000 1.216 161 L HN 0.535 nan 8.230 nan 0.000 0.415 162 I N 5.135 125.724 120.570 0.032 0.000 2.396 162 I HA 0.244 4.414 4.170 0.000 0.000 0.289 162 I C 0.353 176.580 176.117 0.182 0.000 1.056 162 I CA -0.149 61.173 61.300 0.037 0.000 1.365 162 I CB 0.432 38.423 38.000 -0.015 0.000 1.407 162 I HN 0.532 nan 8.210 nan 0.000 0.509 163 K N 4.216 124.873 120.400 0.429 0.000 2.258 163 K HA 0.198 4.518 4.320 0.000 0.000 0.236 163 K C 0.611 177.282 176.600 0.118 0.000 1.008 163 K CA -0.722 55.688 56.287 0.205 0.000 0.869 163 K CB 1.226 33.798 32.500 0.121 0.000 1.171 163 K HN 0.560 nan 8.250 nan 0.000 0.447 164 D N 0.473 120.897 120.400 0.040 0.000 2.149 164 D HA -0.247 4.393 4.640 0.000 0.000 0.194 164 D C 0.815 177.107 176.300 -0.012 0.000 1.001 164 D CA 1.873 55.882 54.000 0.014 0.000 0.849 164 D CB -0.478 40.323 40.800 0.001 0.000 0.939 164 D HN 0.527 nan 8.370 nan 0.000 0.449 165 N N -1.008 117.645 118.700 -0.078 0.000 2.409 165 N HA -0.051 4.689 4.740 0.000 0.000 0.179 165 N C 1.491 176.908 175.510 -0.155 0.000 1.032 165 N CA 0.356 53.330 53.050 -0.126 0.000 0.898 165 N CB -0.096 38.291 38.487 -0.167 0.000 0.971 165 N HN 0.370 nan 8.380 nan 0.000 0.441 166 H N 0.667 119.744 119.070 0.011 0.000 2.326 166 H HA 0.017 4.573 4.556 0.000 0.000 0.301 166 H C 1.952 177.285 175.328 0.008 0.000 1.081 166 H CA 1.029 57.084 56.048 0.011 0.000 1.334 166 H CB 0.039 29.809 29.762 0.013 0.000 1.385 166 H HN 0.122 nan 8.280 nan 0.000 0.504 167 I N 0.698 121.343 120.570 0.125 0.000 2.127 167 I HA -0.315 3.855 4.170 0.000 0.000 0.241 167 I C 2.700 178.841 176.117 0.040 0.000 1.075 167 I CA 1.206 62.547 61.300 0.068 0.000 1.334 167 I CB -0.411 37.618 38.000 0.048 0.000 1.040 167 I HN 0.331 nan 8.210 nan 0.000 0.405 168 A N -0.116 122.717 122.820 0.022 0.000 1.940 168 A HA -0.199 4.122 4.320 0.000 0.000 0.219 168 A C 2.475 180.065 177.584 0.011 0.000 1.176 168 A CA 2.280 54.323 52.037 0.009 0.000 0.631 168 A CB -0.695 18.303 19.000 -0.003 0.000 0.814 168 A HN 0.419 nan 8.150 nan 0.000 0.446 169 S N -0.988 114.721 115.700 0.015 0.000 2.371 169 S HA -0.159 4.311 4.470 0.000 0.000 0.224 169 S C 2.018 176.636 174.600 0.030 0.000 1.029 169 S CA 1.401 59.612 58.200 0.019 0.000 0.978 169 S CB -0.567 62.645 63.200 0.020 0.000 0.833 169 S HN 0.990 nan 8.310 nan 0.000 0.466 170 C N -0.126 119.199 119.300 0.043 0.000 2.735 170 C HA 0.678 5.138 4.460 0.000 0.000 0.271 170 C C 1.972 176.977 174.990 0.025 0.000 1.281 170 C CA 0.137 59.176 59.018 0.036 0.000 1.719 170 C CB -0.408 27.358 27.740 0.042 0.000 2.024 170 C HN 0.603 nan 8.230 nan 0.000 0.566 171 G N 0.871 109.686 108.800 0.024 0.000 2.284 171 G HA2 -0.017 3.943 3.960 0.000 0.000 0.216 171 G HA3 -0.017 3.943 3.960 0.000 0.000 0.216 171 G C 0.151 175.061 174.900 0.016 0.000 1.009 171 G CA 0.604 45.714 45.100 0.017 0.000 0.625 171 G HN 1.878 nan 8.290 nan 0.000 0.501 172 S N -1.061 114.651 115.700 0.019 0.000 2.547 172 S HA 0.675 5.145 4.470 0.000 0.000 0.270 172 S C 0.949 175.559 174.600 0.018 0.000 1.150 172 S CA -0.007 58.203 58.200 0.016 0.000 0.850 172 S CB 1.107 64.313 63.200 0.010 0.000 1.118 172 S HN 0.486 nan 8.310 nan 0.000 0.461 173 I N 1.626 122.205 120.570 0.015 0.000 2.208 173 I HA -0.173 3.997 4.170 0.000 0.000 0.245 173 I C 2.572 178.691 176.117 0.004 0.000 1.097 173 I CA 1.787 63.094 61.300 0.011 0.000 1.363 173 I CB -0.635 37.369 38.000 0.007 0.000 1.051 173 I HN 0.795 nan 8.210 nan 0.000 0.413 174 T N 1.091 115.646 114.554 0.002 0.000 2.708 174 T HA -0.182 4.168 4.350 0.000 0.000 0.266 174 T C 1.842 176.541 174.700 -0.001 0.000 1.037 174 T CA 1.352 63.451 62.100 -0.002 0.000 1.146 174 T CB -0.324 68.543 68.868 -0.001 0.000 0.865 174 T HN 0.188 nan 8.240 nan 0.000 0.435 175 L N 1.322 122.547 121.223 0.003 0.000 2.093 175 L HA 0.142 4.482 4.340 0.000 0.000 0.208 175 L C 2.562 179.434 176.870 0.003 0.000 1.085 175 L CA 1.739 56.581 54.840 0.004 0.000 0.755 175 L CB -1.018 41.046 42.059 0.008 0.000 0.904 175 L HN 0.209 nan 8.230 nan 0.000 0.435 176 A N -0.138 122.685 122.820 0.005 0.000 1.877 176 A HA -0.184 4.136 4.320 0.000 0.000 0.216 176 A C 2.265 179.839 177.584 -0.017 0.000 1.186 176 A CA 2.173 54.209 52.037 -0.001 0.000 0.620 176 A CB -0.877 18.130 19.000 0.010 0.000 0.822 176 A HN 0.502 nan 8.150 nan 0.000 0.443 177 I N -0.668 119.892 120.570 -0.015 0.000 2.315 177 I HA -0.285 3.886 4.170 0.000 0.000 0.248 177 I C 2.794 178.901 176.117 -0.017 0.000 1.117 177 I CA 1.677 62.965 61.300 -0.021 0.000 1.404 177 I CB -0.385 37.602 38.000 -0.021 0.000 1.071 177 I HN 0.552 nan 8.210 nan 0.000 0.419 178 Q N 1.372 121.165 119.800 -0.011 0.000 2.061 178 Q HA -0.243 4.098 4.340 0.000 0.000 0.204 178 Q C 2.396 178.391 176.000 -0.008 0.000 0.984 178 Q CA 1.759 57.557 55.803 -0.008 0.000 0.846 178 Q CB -0.002 28.733 28.738 -0.005 0.000 0.902 178 Q HN 0.412 nan 8.270 nan 0.000 0.421 179 R N 0.065 120.561 120.500 -0.008 0.000 2.081 179 R HA -0.127 4.213 4.340 0.000 0.000 0.235 179 R C 2.517 178.810 176.300 -0.012 0.000 1.131 179 R CA 1.355 57.450 56.100 -0.007 0.000 0.960 179 R CB -0.417 29.880 30.300 -0.004 0.000 0.856 179 R HN 0.351 nan 8.270 nan 0.000 0.436 180 L N 0.930 122.141 121.223 -0.019 0.000 2.027 180 L HA -0.165 4.175 4.340 0.000 0.000 0.206 180 L C 2.437 179.299 176.870 -0.014 0.000 1.074 180 L CA 1.463 56.289 54.840 -0.023 0.000 0.745 180 L CB -0.115 41.922 42.059 -0.036 0.000 0.898 180 L HN 0.056 nan 8.230 nan 0.000 0.433 181 R N -0.253 120.239 120.500 -0.013 0.000 2.105 181 R HA -0.232 4.109 4.340 0.000 0.000 0.239 181 R C 2.344 178.641 176.300 -0.005 0.000 1.135 181 R CA 1.748 57.843 56.100 -0.008 0.000 0.967 181 R CB -0.307 29.987 30.300 -0.010 0.000 0.861 181 R HN 0.387 nan 8.270 nan 0.000 0.442 182 K N 0.364 120.760 120.400 -0.005 0.000 2.057 182 K HA -0.100 4.220 4.320 0.000 0.000 0.206 182 K C 1.512 178.110 176.600 -0.003 0.000 1.050 182 K CA 1.345 57.630 56.287 -0.003 0.000 0.935 182 K CB 0.123 32.622 32.500 -0.003 0.000 0.715 182 K HN 0.119 nan 8.250 nan 0.000 0.439 183 N N 0.006 118.704 118.700 -0.004 0.000 2.395 183 N HA 0.041 4.781 4.740 0.000 0.000 0.175 183 N C 0.212 175.720 175.510 -0.002 0.000 1.029 183 N CA 0.503 53.551 53.050 -0.003 0.000 0.897 183 N CB 0.364 38.849 38.487 -0.005 0.000 0.991 183 N HN 0.106 nan 8.380 nan 0.000 0.441 184 L N 0.942 122.164 121.223 -0.002 0.000 2.334 184 L HA 0.406 4.746 4.340 0.000 0.000 0.273 184 L C 0.683 177.556 176.870 0.005 0.000 1.013 184 L CA -0.806 54.035 54.840 0.002 0.000 0.816 184 L CB 1.371 43.432 42.059 0.003 0.000 1.278 184 L HN -0.099 nan 8.230 nan 0.000 0.431 185 K N 1.967 122.371 120.400 0.008 0.000 2.111 185 K HA 0.148 4.468 4.320 0.000 0.000 0.249 185 K C 0.371 176.981 176.600 0.016 0.000 1.157 185 K CA -0.363 55.930 56.287 0.009 0.000 1.048 185 K CB -0.945 31.559 32.500 0.007 0.000 1.498 185 K HN 0.725 nan 8.250 nan 0.000 0.344 186 N N 1.710 120.419 118.700 0.015 0.000 2.705 186 N HA -0.136 4.604 4.740 0.000 0.000 0.255 186 N C -0.614 174.920 175.510 0.041 0.000 1.008 186 N CA 0.849 53.912 53.050 0.022 0.000 0.742 186 N CB -0.676 37.824 38.487 0.022 0.000 0.906 186 N HN 0.841 nan 8.380 nan 0.000 0.541 187 E N -0.053 120.173 120.200 0.044 0.000 2.373 187 E HA 0.075 4.426 4.350 0.000 0.000 0.263 187 E C 0.062 176.734 176.600 0.119 0.000 1.073 187 E CA -0.482 55.965 56.400 0.079 0.000 0.894 187 E CB 0.639 30.377 29.700 0.063 0.000 1.008 187 E HN 0.274 nan 8.360 nan 0.000 0.420 188 Y N 2.270 122.590 120.300 0.034 0.000 2.569 188 Y HA 0.079 4.630 4.550 0.000 0.000 0.332 188 Y C -0.054 175.894 175.900 0.080 0.000 1.120 188 Y CA 0.298 58.435 58.100 0.062 0.000 1.416 188 Y CB 0.159 38.672 38.460 0.088 0.000 1.210 188 Y HN 0.331 nan 8.280 nan 0.000 0.528 189 I N 6.739 127.242 120.570 -0.111 0.000 2.339 189 I HA 0.470 4.640 4.170 0.000 0.000 0.290 189 I C -0.249 175.814 176.117 -0.089 0.000 0.994 189 I CA -0.477 60.800 61.300 -0.039 0.000 1.191 189 I CB 1.163 39.124 38.000 -0.065 0.000 1.343 189 I HN 0.724 nan 8.210 nan 0.000 0.458 190 A N 7.646 130.495 122.820 0.048 0.000 2.324 190 A HA 0.855 5.175 4.320 0.000 0.000 0.330 190 A C -0.879 176.690 177.584 -0.025 0.000 1.165 190 A CA -0.517 51.501 52.037 -0.031 0.000 0.813 190 A CB 1.206 20.123 19.000 -0.139 0.000 1.197 190 A HN 0.742 nan 8.150 nan 0.000 0.484 191 I N 0.813 121.358 120.570 -0.041 0.000 2.619 191 I HA 0.382 4.552 4.170 0.000 0.000 0.292 191 I C -0.637 175.473 176.117 -0.012 0.000 1.100 191 I CA -0.350 60.942 61.300 -0.014 0.000 1.043 191 I CB 1.981 39.973 38.000 -0.014 0.000 1.239 191 I HN 0.765 nan 8.210 nan 0.000 0.420 192 E N 6.179 126.386 120.200 0.011 0.000 2.229 192 E HA 0.352 4.702 4.350 0.000 0.000 0.283 192 E C -1.335 175.272 176.600 0.012 0.000 1.030 192 E CA -0.514 55.892 56.400 0.010 0.000 0.836 192 E CB 1.325 31.040 29.700 0.025 0.000 1.068 192 E HN 0.470 nan 8.360 nan 0.000 0.401 193 C N 2.319 121.622 119.300 0.005 0.000 2.441 193 C HA 0.210 4.670 4.460 0.000 0.000 0.318 193 C C 0.508 175.501 174.990 0.005 0.000 1.222 193 C CA -0.699 58.322 59.018 0.005 0.000 1.474 193 C CB 0.712 28.453 27.740 0.001 0.000 2.125 193 C HN 0.851 nan 8.230 nan 0.000 0.479 194 D N 0.643 121.047 120.400 0.006 0.000 2.431 194 D HA 0.118 4.758 4.640 0.000 0.000 0.213 194 D C 0.044 176.348 176.300 0.005 0.000 1.130 194 D CA 0.101 54.104 54.000 0.006 0.000 0.834 194 D CB -0.042 40.761 40.800 0.006 0.000 0.985 194 D HN 0.692 nan 8.370 nan 0.000 0.504 195 N N -0.986 117.717 118.700 0.004 0.000 2.853 195 N HA 0.209 4.949 4.740 0.000 0.000 0.258 195 N C 0.031 175.543 175.510 0.003 0.000 1.444 195 N CA -0.892 52.160 53.050 0.004 0.000 0.837 195 N CB 0.556 39.045 38.487 0.004 0.000 1.489 195 N HN -0.258 nan 8.380 nan 0.000 0.529 196 I N -0.187 120.384 120.570 0.002 0.000 2.394 196 I HA -0.137 4.033 4.170 0.000 0.000 0.251 196 I C 2.168 178.285 176.117 0.000 0.000 1.136 196 I CA 1.271 62.572 61.300 0.001 0.000 1.425 196 I CB -1.271 36.730 38.000 0.001 0.000 1.079 196 I HN 0.820 nan 8.210 nan 0.000 0.425 197 S N 0.655 116.356 115.700 0.001 0.000 2.370 197 S HA -0.246 4.224 4.470 0.000 0.000 0.226 197 S C 1.932 176.532 174.600 0.000 0.000 1.033 197 S CA 1.512 59.712 58.200 0.001 0.000 1.011 197 S CB -0.074 63.127 63.200 0.001 0.000 0.852 197 S HN 0.520 nan 8.310 nan 0.000 0.457 198 Q N -0.002 119.798 119.800 0.001 0.000 2.119 198 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 198 Q C 2.345 178.344 176.000 -0.002 0.000 0.972 198 Q CA 1.585 57.389 55.803 0.001 0.000 0.847 198 Q CB -0.315 28.425 28.738 0.004 0.000 0.903 198 Q HN 0.484 nan 8.270 nan 0.000 0.433 199 V N 1.639 121.551 119.914 -0.002 0.000 2.287 199 V HA -0.294 3.826 4.120 0.000 0.000 0.248 199 V C 1.949 178.039 176.094 -0.007 0.000 1.053 199 V CA 2.150 64.447 62.300 -0.005 0.000 1.027 199 V CB -0.588 31.233 31.823 -0.004 0.000 0.646 199 V HN 0.383 nan 8.190 nan 0.000 0.447 200 E N -0.137 120.060 120.200 -0.005 0.000 2.058 200 E HA -0.289 4.062 4.350 0.000 0.000 0.194 200 E C 2.276 178.872 176.600 -0.007 0.000 0.997 200 E CA 1.493 57.889 56.400 -0.006 0.000 0.801 200 E CB -0.194 29.504 29.700 -0.004 0.000 0.746 200 E HN 0.701 nan 8.360 nan 0.000 0.450 201 E N 0.581 120.777 120.200 -0.006 0.000 2.150 201 E HA -0.149 4.201 4.350 0.000 0.000 0.193 201 E C 1.950 178.544 176.600 -0.010 0.000 0.985 201 E CA 1.073 57.470 56.400 -0.006 0.000 0.814 201 E CB 0.154 29.852 29.700 -0.003 0.000 0.752 201 E HN 0.043 nan 8.360 nan 0.000 0.466 202 S N 0.633 116.326 115.700 -0.012 0.000 2.368 202 S HA -0.091 4.379 4.470 0.000 0.000 0.224 202 S C 1.938 176.524 174.600 -0.024 0.000 1.029 202 S CA 0.699 58.888 58.200 -0.018 0.000 0.988 202 S CB -0.164 63.025 63.200 -0.019 0.000 0.838 202 S HN 0.267 nan 8.310 nan 0.000 0.462 203 L N 1.350 122.561 121.223 -0.020 0.000 2.046 203 L HA -0.121 4.219 4.340 0.000 0.000 0.208 203 L C 2.517 179.376 176.870 -0.019 0.000 1.077 203 L CA 0.997 55.825 54.840 -0.020 0.000 0.747 203 L CB -0.698 41.352 42.059 -0.015 0.000 0.896 203 L HN 0.261 nan 8.230 nan 0.000 0.432 204 S N -0.123 115.568 115.700 -0.015 0.000 2.402 204 S HA -0.155 4.315 4.470 0.000 0.000 0.233 204 S C 1.480 176.071 174.600 -0.016 0.000 1.030 204 S CA 1.190 59.383 58.200 -0.013 0.000 1.003 204 S CB -0.318 62.876 63.200 -0.010 0.000 0.813 204 S HN 0.467 nan 8.310 nan 0.000 0.477 205 N N 1.533 120.221 118.700 -0.019 0.000 2.322 205 N HA 0.087 4.827 4.740 0.000 0.000 0.194 205 N C -0.535 174.956 175.510 -0.031 0.000 1.126 205 N CA 0.038 53.074 53.050 -0.022 0.000 0.845 205 N CB -0.057 38.417 38.487 -0.022 0.000 0.976 205 N HN 0.274 nan 8.380 nan 0.000 0.475 206 N N 0.686 119.366 118.700 -0.033 0.000 2.727 206 N HA -0.141 4.599 4.740 0.000 0.000 0.249 206 N C 0.221 175.691 175.510 -0.067 0.000 1.048 206 N CA 0.499 53.523 53.050 -0.043 0.000 0.714 206 N CB -1.938 36.528 38.487 -0.034 0.000 0.959 206 N HN 0.189 nan 8.380 nan 0.000 0.544 207 V N -2.582 117.287 119.914 -0.075 0.000 3.237 207 V HA 0.147 4.267 4.120 0.000 0.000 0.305 207 V C 1.422 177.417 176.094 -0.165 0.000 1.096 207 V CA 0.154 62.385 62.300 -0.114 0.000 1.130 207 V CB 1.090 32.857 31.823 -0.093 0.000 1.048 207 V HN 0.101 nan 8.190 nan 0.000 0.484 208 D N 1.172 121.394 120.400 -0.297 0.000 2.271 208 D HA 0.147 4.787 4.640 0.000 0.000 0.206 208 D C 0.514 176.642 176.300 -0.287 0.000 0.967 208 D CA 1.232 54.969 54.000 -0.440 0.000 0.867 208 D CB 0.722 40.852 40.800 -1.117 0.000 0.960 208 D HN 0.674 nan 8.370 nan 0.000 0.509 209 M N 0.796 120.271 119.600 -0.209 0.000 2.365 209 M HA 0.366 4.847 4.480 0.000 0.000 0.287 209 M C -2.287 173.975 176.300 -0.063 0.000 1.154 209 M CA -0.419 54.843 55.300 -0.063 0.000 0.941 209 M CB 2.617 35.233 32.600 0.027 0.000 1.704 209 M HN -0.294 nan 8.290 nan 0.000 0.479 210 I N 4.797 125.348 120.570 -0.031 0.000 2.465 210 I HA 0.449 4.620 4.170 0.000 0.000 0.291 210 I C -1.290 174.814 176.117 -0.020 0.000 1.014 210 I CA -0.756 60.526 61.300 -0.029 0.000 1.093 210 I CB 2.207 40.196 38.000 -0.018 0.000 1.267 210 I HN 0.673 nan 8.210 nan 0.000 0.431 211 L N 7.348 128.554 121.223 -0.029 0.000 2.287 211 L HA 0.545 4.885 4.340 0.000 0.000 0.287 211 L C -1.077 175.789 176.870 -0.007 0.000 1.022 211 L CA -0.633 54.193 54.840 -0.023 0.000 0.814 211 L CB 0.955 42.988 42.059 -0.043 0.000 1.217 211 L HN 0.527 nan 8.230 nan 0.000 0.420 212 L N 4.690 125.914 121.223 0.001 0.000 2.261 212 L HA 0.318 4.659 4.340 0.000 0.000 0.289 212 L C -0.566 176.307 176.870 0.005 0.000 1.059 212 L CA -0.417 54.425 54.840 0.004 0.000 0.816 212 L CB 0.942 43.006 42.059 0.008 0.000 1.191 212 L HN 0.557 nan 8.230 nan 0.000 0.431 213 D N 4.669 125.072 120.400 0.005 0.000 2.317 213 D HA 0.055 4.695 4.640 0.000 0.000 0.234 213 D C 0.698 177.002 176.300 0.008 0.000 1.112 213 D CA 0.010 54.013 54.000 0.006 0.000 0.840 213 D CB 0.479 41.283 40.800 0.006 0.000 1.078 213 D HN 0.527 nan 8.370 nan 0.000 0.486 214 N N 3.503 122.208 118.700 0.009 0.000 2.725 214 N HA -0.216 4.524 4.740 0.000 0.000 0.251 214 N C -0.757 174.760 175.510 0.011 0.000 1.031 214 N CA 0.377 53.434 53.050 0.011 0.000 0.720 214 N CB -0.503 37.989 38.487 0.010 0.000 0.930 214 N HN 0.572 nan 8.380 nan 0.000 0.543 215 M N 0.482 120.089 119.600 0.011 0.000 2.444 215 M HA 0.213 4.693 4.480 0.000 0.000 0.319 215 M C 1.028 177.335 176.300 0.012 0.000 1.183 215 M CA -0.526 54.780 55.300 0.010 0.000 1.032 215 M CB 1.496 34.101 32.600 0.009 0.000 1.569 215 M HN 0.283 nan 8.290 nan 0.000 0.468 216 S N 0.959 116.666 115.700 0.010 0.000 2.614 216 S HA 0.242 4.712 4.470 0.000 0.000 0.265 216 S C 1.117 175.724 174.600 0.011 0.000 1.303 216 S CA -0.824 57.383 58.200 0.011 0.000 1.000 216 S CB 0.632 63.837 63.200 0.009 0.000 0.935 216 S HN 0.632 nan 8.310 nan 0.000 0.551 217 I N 2.007 122.585 120.570 0.012 0.000 2.208 217 I HA -0.176 3.994 4.170 0.000 0.000 0.245 217 I C 2.921 179.043 176.117 0.009 0.000 1.097 217 I CA 2.038 63.345 61.300 0.012 0.000 1.363 217 I CB -1.839 36.168 38.000 0.012 0.000 1.051 217 I HN 0.985 nan 8.210 nan 0.000 0.413 218 S N 0.462 116.167 115.700 0.007 0.000 2.368 218 S HA -0.210 4.260 4.470 0.000 0.000 0.225 218 S C 1.774 176.377 174.600 0.005 0.000 1.030 218 S CA 1.270 59.473 58.200 0.006 0.000 0.999 218 S CB -0.531 62.672 63.200 0.005 0.000 0.844 218 S HN 0.516 nan 8.310 nan 0.000 0.459 219 E N 0.911 121.115 120.200 0.006 0.000 2.110 219 E HA -0.019 4.332 4.350 0.000 0.000 0.193 219 E C 2.043 178.646 176.600 0.005 0.000 0.988 219 E CA 1.344 57.747 56.400 0.005 0.000 0.804 219 E CB -0.348 29.355 29.700 0.006 0.000 0.745 219 E HN 0.616 nan 8.360 nan 0.000 0.458 220 I N 1.158 121.732 120.570 0.007 0.000 2.252 220 I HA -0.269 3.901 4.170 0.000 0.000 0.245 220 I C 2.185 178.305 176.117 0.005 0.000 1.102 220 I CA 1.165 62.469 61.300 0.007 0.000 1.385 220 I CB -0.129 37.877 38.000 0.010 0.000 1.064 220 I HN 0.009 nan 8.210 nan 0.000 0.414 221 K N 0.816 121.218 120.400 0.004 0.000 2.057 221 K HA -0.233 4.087 4.320 0.000 0.000 0.207 221 K C 2.132 178.732 176.600 0.001 0.000 1.049 221 K CA 1.390 57.679 56.287 0.002 0.000 0.931 221 K CB -0.158 32.344 32.500 0.002 0.000 0.714 221 K HN 0.121 nan 8.250 nan 0.000 0.440 222 K N 1.271 121.672 120.400 0.002 0.000 2.057 222 K HA -0.131 4.190 4.320 0.000 0.000 0.207 222 K C 2.050 178.650 176.600 0.000 0.000 1.049 222 K CA 1.372 57.660 56.287 0.001 0.000 0.931 222 K CB -0.191 32.310 32.500 0.001 0.000 0.714 222 K HN 0.124 nan 8.250 nan 0.000 0.440 223 A N 0.479 123.299 122.820 0.001 0.000 1.883 223 A HA -0.130 4.190 4.320 0.000 0.000 0.217 223 A C 2.294 179.877 177.584 -0.001 0.000 1.186 223 A CA 1.887 53.924 52.037 0.000 0.000 0.624 223 A CB -0.874 18.127 19.000 0.001 0.000 0.822 223 A HN 0.168 nan 8.150 nan 0.000 0.444 224 V N 0.559 120.472 119.914 -0.001 0.000 2.287 224 V HA -0.310 3.810 4.120 0.000 0.000 0.248 224 V C 2.369 178.461 176.094 -0.003 0.000 1.053 224 V CA 2.627 64.926 62.300 -0.003 0.000 1.027 224 V CB -0.905 30.916 31.823 -0.003 0.000 0.646 224 V HN 0.749 nan 8.190 nan 0.000 0.447 225 D N -0.052 120.346 120.400 -0.003 0.000 2.092 225 D HA -0.176 4.464 4.640 0.000 0.000 0.193 225 D C 1.945 178.243 176.300 -0.003 0.000 0.994 225 D CA 1.735 55.734 54.000 -0.003 0.000 0.828 225 D CB -0.177 40.622 40.800 -0.002 0.000 0.963 225 D HN 0.448 nan 8.370 nan 0.000 0.450 226 I N -0.430 120.139 120.570 -0.003 0.000 2.353 226 I HA -0.178 3.992 4.170 0.000 0.000 0.248 226 I C 2.342 178.456 176.117 -0.005 0.000 1.119 226 I CA 0.343 61.641 61.300 -0.004 0.000 1.417 226 I CB -0.061 37.937 38.000 -0.003 0.000 1.078 226 I HN 0.006 nan 8.210 nan 0.000 0.421 227 V N 0.184 120.095 119.914 -0.005 0.000 2.358 227 V HA -0.278 3.842 4.120 0.000 0.000 0.246 227 V C 1.296 177.387 176.094 -0.006 0.000 1.047 227 V CA 1.657 63.954 62.300 -0.006 0.000 1.035 227 V CB -0.875 30.945 31.823 -0.005 0.000 0.658 227 V HN 0.696 nan 8.190 nan 0.000 0.452 228 N N -0.341 118.356 118.700 -0.005 0.000 2.740 228 N HA -0.255 4.485 4.740 0.000 0.000 0.248 228 N C 0.863 176.370 175.510 -0.004 0.000 1.062 228 N CA 0.362 53.409 53.050 -0.005 0.000 0.704 228 N CB -1.114 37.371 38.487 -0.004 0.000 0.968 228 N HN 0.812 nan 8.380 nan 0.000 0.547 229 G N -0.344 108.454 108.800 -0.004 0.000 2.175 229 G HA2 -0.339 3.621 3.960 0.000 0.000 0.265 229 G HA3 -0.339 3.621 3.960 0.000 0.000 0.265 229 G C 0.824 175.724 174.900 -0.000 0.000 0.979 229 G CA 1.008 46.107 45.100 -0.003 0.000 0.663 229 G HN 0.486 nan 8.290 nan 0.000 0.533 230 K N 0.124 120.522 120.400 -0.004 0.000 2.459 230 K HA 0.388 4.708 4.320 0.000 0.000 0.193 230 K C 1.103 177.696 176.600 -0.012 0.000 1.030 230 K CA 0.973 57.256 56.287 -0.007 0.000 1.026 230 K CB 0.451 32.945 32.500 -0.011 0.000 0.809 230 K HN 0.552 nan 8.250 nan 0.000 0.504 231 S N -1.058 114.637 115.700 -0.007 0.000 2.550 231 S HA 0.399 4.869 4.470 0.000 0.000 0.270 231 S C -0.964 173.647 174.600 0.017 0.000 1.145 231 S CA -0.945 57.248 58.200 -0.010 0.000 0.852 231 S CB 1.007 64.190 63.200 -0.028 0.000 1.119 231 S HN -0.196 nan 8.310 nan 0.000 0.465 232 V N 3.715 123.659 119.914 0.050 0.000 2.740 232 V HA 0.302 4.422 4.120 0.000 0.000 0.303 232 V C -0.032 176.106 176.094 0.074 0.000 1.054 232 V CA 0.187 62.547 62.300 0.100 0.000 1.106 232 V CB 0.589 32.548 31.823 0.227 0.000 0.957 232 V HN 0.727 nan 8.190 nan 0.000 0.486 233 L N 4.359 125.624 121.223 0.069 0.000 2.362 233 L HA 0.611 4.951 4.340 0.000 0.000 0.275 233 L C -0.234 176.692 176.870 0.094 0.000 0.998 233 L CA -0.261 54.611 54.840 0.054 0.000 0.820 233 L CB 1.922 43.993 42.059 0.021 0.000 1.270 233 L HN 0.720 nan 8.230 nan 0.000 0.415 234 E N 2.465 122.715 120.200 0.082 0.000 2.248 234 E HA 0.533 4.883 4.350 0.000 0.000 0.267 234 E C -1.729 174.899 176.600 0.046 0.000 0.877 234 E CA -0.683 55.777 56.400 0.101 0.000 0.759 234 E CB 2.506 32.256 29.700 0.083 0.000 1.182 234 E HN 0.269 nan 8.360 nan 0.000 0.418 235 V N 2.954 122.897 119.914 0.048 0.000 2.427 235 V HA 0.398 4.518 4.120 0.000 0.000 0.286 235 V C -0.086 176.019 176.094 0.018 0.000 1.034 235 V CA -0.379 61.938 62.300 0.028 0.000 0.893 235 V CB 1.536 33.377 31.823 0.029 0.000 0.982 235 V HN 0.634 nan 8.190 nan 0.000 0.452 236 S N 2.187 117.892 115.700 0.007 0.000 2.566 236 S HA 0.976 5.446 4.470 0.000 0.000 0.298 236 S C 0.034 174.634 174.600 -0.001 0.000 1.083 236 S CA 0.331 58.529 58.200 -0.003 0.000 0.978 236 S CB 1.741 64.937 63.200 -0.005 0.000 1.073 236 S HN 1.484 nan 8.310 nan 0.000 0.491 237 G N -0.440 108.355 108.800 -0.008 0.000 2.359 237 G HA2 0.254 4.214 3.960 0.000 0.000 0.303 237 G HA3 0.254 4.214 3.960 0.000 0.000 0.303 237 G C -0.307 174.586 174.900 -0.011 0.000 1.293 237 G CA -0.236 44.863 45.100 -0.002 0.000 0.964 237 G HN 1.345 nan 8.290 nan 0.000 0.531 238 C N 0.958 120.260 119.300 0.004 0.000 2.339 238 C HA 0.765 5.225 4.460 0.000 0.000 0.361 238 C C 1.369 176.388 174.990 0.048 0.000 1.378 238 C CA 0.000 59.025 59.018 0.011 0.000 1.763 238 C CB -1.489 26.265 27.740 0.023 0.000 2.632 238 C HN 1.704 nan 8.230 nan 0.000 0.576 239 V N 3.363 123.306 119.914 0.049 0.000 3.260 239 V HA -0.230 3.891 4.120 0.000 0.000 0.271 239 V C 0.460 176.673 176.094 0.200 0.000 1.548 239 V CA 1.710 64.070 62.300 0.098 0.000 1.514 239 V CB -1.410 30.449 31.823 0.059 0.000 0.806 239 V HN 1.035 nan 8.190 nan 0.000 0.400 240 N N 3.934 122.759 118.700 0.210 0.000 2.485 240 N HA 0.534 5.274 4.740 0.000 0.000 0.280 240 N C 0.568 176.205 175.510 0.213 0.000 1.205 240 N CA -0.832 52.366 53.050 0.247 0.000 0.959 240 N CB 0.933 39.492 38.487 0.120 0.000 1.206 240 N HN 0.338 nan 8.380 nan 0.000 0.545 241 I N -0.446 120.110 120.570 -0.024 0.000 2.423 241 I HA -0.105 4.065 4.170 0.000 0.000 0.254 241 I C 1.563 177.594 176.117 -0.144 0.000 1.151 241 I CA 1.223 62.305 61.300 -0.365 0.000 1.421 241 I CB -0.144 37.561 38.000 -0.491 0.000 1.079 241 I HN 0.436 nan 8.210 nan 0.000 0.431 242 R N 0.538 121.009 120.500 -0.049 0.000 2.276 242 R HA 0.038 4.378 4.340 0.000 0.000 0.203 242 R C 1.244 177.546 176.300 0.002 0.000 1.017 242 R CA 1.186 57.270 56.100 -0.026 0.000 1.010 242 R CB -1.019 29.273 30.300 -0.012 0.000 0.900 242 R HN 0.749 nan 8.270 nan 0.000 0.469 243 N N -1.345 117.375 118.700 0.033 0.000 2.143 243 N HA -0.031 4.709 4.740 0.000 0.000 0.222 243 N C 1.331 176.881 175.510 0.066 0.000 1.264 243 N CA -0.046 53.030 53.050 0.044 0.000 0.897 243 N CB 0.157 38.672 38.487 0.046 0.000 1.092 243 N HN -0.165 nan 8.380 nan 0.000 0.516 244 V N 1.971 121.948 119.914 0.105 0.000 2.469 244 V HA -0.186 3.934 4.120 0.000 0.000 0.251 244 V C 2.607 178.752 176.094 0.085 0.000 1.064 244 V CA 1.790 64.176 62.300 0.144 0.000 1.066 244 V CB -0.660 31.341 31.823 0.297 0.000 0.667 244 V HN 0.347 nan 8.190 nan 0.000 0.461 245 R N -0.189 120.341 120.500 0.050 0.000 2.092 245 R HA -0.133 4.207 4.340 0.000 0.000 0.231 245 R C 2.132 178.447 176.300 0.025 0.000 1.119 245 R CA 1.838 57.957 56.100 0.031 0.000 0.970 245 R CB -0.254 30.053 30.300 0.011 0.000 0.864 245 R HN 0.578 nan 8.270 nan 0.000 0.440 246 N N 0.561 119.276 118.700 0.024 0.000 2.244 246 N HA -0.127 4.613 4.740 0.000 0.000 0.183 246 N C 1.805 177.328 175.510 0.022 0.000 1.016 246 N CA 1.201 54.262 53.050 0.019 0.000 0.866 246 N CB -0.076 38.422 38.487 0.017 0.000 0.980 246 N HN 0.300 nan 8.380 nan 0.000 0.430 247 I N 1.154 121.743 120.570 0.032 0.000 2.202 247 I HA -0.209 3.961 4.170 0.000 0.000 0.242 247 I C 2.349 178.481 176.117 0.025 0.000 1.091 247 I CA 0.896 62.215 61.300 0.031 0.000 1.368 247 I CB -0.311 37.715 38.000 0.044 0.000 1.058 247 I HN 0.035 nan 8.210 nan 0.000 0.410 248 A N 0.774 123.612 122.820 0.029 0.000 1.940 248 A HA -0.164 4.156 4.320 0.000 0.000 0.219 248 A C 2.237 179.824 177.584 0.005 0.000 1.176 248 A CA 1.475 53.523 52.037 0.018 0.000 0.631 248 A CB -0.851 18.164 19.000 0.026 0.000 0.814 248 A HN 0.425 nan 8.150 nan 0.000 0.446 249 L N 0.310 121.538 121.223 0.007 0.000 2.552 249 L HA -0.084 4.256 4.340 0.000 0.000 0.227 249 L C 2.706 179.575 176.870 -0.001 0.000 1.146 249 L CA 1.195 56.036 54.840 0.002 0.000 0.858 249 L CB -0.486 41.575 42.059 0.003 0.000 0.969 249 L HN 0.674 nan 8.230 nan 0.000 0.451 250 T N -3.603 110.952 114.554 0.001 0.000 2.881 250 T HA -0.048 4.302 4.350 0.000 0.000 0.270 250 T C 1.548 176.244 174.700 -0.006 0.000 1.068 250 T CA 1.022 63.122 62.100 -0.000 0.000 1.131 250 T CB -0.038 68.832 68.868 0.004 0.000 0.871 250 T HN 0.462 nan 8.240 nan 0.000 0.479 251 G N 0.600 109.393 108.800 -0.011 0.000 2.168 251 G HA2 -0.134 3.826 3.960 0.000 0.000 0.197 251 G HA3 -0.134 3.826 3.960 0.000 0.000 0.197 251 G C 0.159 175.042 174.900 -0.028 0.000 0.997 251 G CA -0.005 45.083 45.100 -0.020 0.000 0.658 251 G HN 1.372 nan 8.290 nan 0.000 0.513 252 V N -1.983 117.917 119.914 -0.023 0.000 3.376 252 V HA 0.519 4.639 4.120 0.000 0.000 0.303 252 V C 1.124 177.171 176.094 -0.078 0.000 1.100 252 V CA 0.781 63.063 62.300 -0.029 0.000 1.126 252 V CB 0.994 32.815 31.823 -0.002 0.000 1.085 252 V HN 0.078 nan 8.190 nan 0.000 0.480 253 D N -0.358 119.968 120.400 -0.123 0.000 2.262 253 D HA 0.135 4.775 4.640 0.000 0.000 0.212 253 D C -0.243 175.735 176.300 -0.536 0.000 0.964 253 D CA 1.479 55.266 54.000 -0.356 0.000 0.875 253 D CB 0.295 40.839 40.800 -0.427 0.000 0.996 253 D HN 0.673 nan 8.370 nan 0.000 0.497 254 Y N -0.446 119.856 120.300 0.003 0.000 2.553 254 Y HA 0.494 5.044 4.550 0.000 0.000 0.347 254 Y C -0.324 175.571 175.900 -0.007 0.000 1.019 254 Y CA -0.887 57.212 58.100 -0.001 0.000 1.032 254 Y CB 2.025 40.481 38.460 -0.007 0.000 1.284 254 Y HN -0.321 nan 8.280 nan 0.000 0.466 255 I N 2.257 122.923 120.570 0.160 0.000 2.439 255 I HA 0.376 4.546 4.170 0.000 0.000 0.285 255 I C -0.861 175.274 176.117 0.030 0.000 1.021 255 I CA -0.654 60.690 61.300 0.073 0.000 1.091 255 I CB 1.711 39.741 38.000 0.049 0.000 1.242 255 I HN 0.585 nan 8.210 nan 0.000 0.439 256 S N 7.045 122.747 115.700 0.002 0.000 2.489 256 S HA 0.764 5.234 4.470 0.000 0.000 0.291 256 S C -0.525 174.031 174.600 -0.074 0.000 1.151 256 S CA -0.694 57.484 58.200 -0.037 0.000 1.082 256 S CB 1.554 64.736 63.200 -0.030 0.000 1.019 256 S HN 0.452 nan 8.310 nan 0.000 0.492 257 I N 2.438 122.933 120.570 -0.126 0.000 2.447 257 I HA 0.372 4.542 4.170 0.000 0.000 0.287 257 I C 1.306 177.347 176.117 -0.125 0.000 1.023 257 I CA -1.070 60.121 61.300 -0.180 0.000 1.083 257 I CB 1.815 39.569 38.000 -0.411 0.000 1.245 257 I HN 0.886 nan 8.210 nan 0.000 0.434 258 G N 4.065 112.823 108.800 -0.069 0.000 2.418 258 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 258 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 258 G C 1.239 176.136 174.900 -0.006 0.000 1.158 258 G CA 0.980 46.066 45.100 -0.024 0.000 0.771 258 G HN 0.810 nan 8.290 nan 0.000 0.545 259 C N 1.215 120.507 119.300 -0.013 0.000 2.573 259 C HA 0.400 4.860 4.460 0.000 0.000 0.273 259 C C 2.392 177.419 174.990 0.062 0.000 1.346 259 C CA -0.434 58.616 59.018 0.053 0.000 1.702 259 C CB -1.803 25.981 27.740 0.073 0.000 1.751 259 C HN 0.540 nan 8.230 nan 0.000 0.583 260 I N 0.384 120.921 120.570 -0.055 0.000 3.251 260 I HA 0.056 4.226 4.170 0.000 0.000 0.277 260 I C 1.695 177.724 176.117 -0.146 0.000 1.268 260 I CA 1.509 62.752 61.300 -0.096 0.000 1.449 260 I CB -0.597 37.292 38.000 -0.186 0.000 1.083 260 I HN 0.371 nan 8.210 nan 0.000 0.464 261 T N -1.804 112.742 114.554 -0.014 0.000 3.043 261 T HA 0.301 4.651 4.350 0.000 0.000 0.272 261 T C 0.188 175.059 174.700 0.285 0.000 0.990 261 T CA -0.231 61.886 62.100 0.028 0.000 0.897 261 T CB -0.520 68.359 68.868 0.019 0.000 1.111 261 T HN 0.614 nan 8.240 nan 0.000 0.529 262 N N -0.607 118.285 118.700 0.321 0.000 2.610 262 N HA 0.481 5.221 4.740 0.000 0.000 0.264 262 N C -0.601 175.040 175.510 0.218 0.000 1.348 262 N CA -0.405 52.807 53.050 0.270 0.000 0.819 262 N CB 1.312 39.881 38.487 0.137 0.000 1.521 262 N HN -0.070 nan 8.380 nan 0.000 0.497 263 S N -1.234 114.481 115.700 0.024 0.000 3.682 263 S HA -0.163 4.307 4.470 0.000 0.000 0.354 263 S C -0.639 173.987 174.600 0.043 0.000 1.034 263 S CA 1.132 59.323 58.200 -0.014 0.000 1.084 263 S CB -2.441 60.780 63.200 0.036 0.000 0.903 263 S HN 0.705 nan 8.310 nan 0.000 0.470 264 F N -1.256 118.694 119.950 -0.000 0.000 2.618 264 F HA 0.832 5.359 4.527 0.000 0.000 0.332 264 F C -0.094 175.701 175.800 -0.009 0.000 1.061 264 F CA -1.550 56.450 58.000 -0.001 0.000 0.974 264 F CB 0.751 39.739 39.000 -0.021 0.000 1.310 264 F HN -0.119 nan 8.300 nan 0.000 0.491 265 Q N 2.047 121.948 119.800 0.169 0.000 2.294 265 Q HA 0.256 4.596 4.340 0.000 0.000 0.257 265 Q C -0.690 175.424 176.000 0.190 0.000 0.955 265 Q CA -0.166 55.678 55.803 0.069 0.000 0.936 265 Q CB 1.018 29.804 28.738 0.079 0.000 1.188 265 Q HN 0.805 nan 8.270 nan 0.000 0.420 266 N N 1.988 120.723 118.700 0.058 0.000 2.416 266 N HA 0.013 4.753 4.740 0.000 0.000 0.246 266 N C -0.212 175.363 175.510 0.108 0.000 1.260 266 N CA 0.071 53.203 53.050 0.137 0.000 0.897 266 N CB 0.720 39.246 38.487 0.066 0.000 1.110 266 N HN 0.053 nan 8.380 nan 0.000 0.439 267 K N 1.540 122.005 120.400 0.109 0.000 2.143 267 K HA 0.107 4.427 4.320 0.000 0.000 0.272 267 K C -0.802 175.833 176.600 0.059 0.000 1.001 267 K CA -0.444 55.887 56.287 0.074 0.000 0.915 267 K CB 1.000 33.541 32.500 0.068 0.000 1.047 267 K HN 0.508 nan 8.250 nan 0.000 0.458 268 D N 3.333 123.759 120.400 0.045 0.000 2.352 268 D HA 0.233 4.873 4.640 0.000 0.000 0.245 268 D C -0.614 175.710 176.300 0.040 0.000 1.224 268 D CA -0.161 53.861 54.000 0.037 0.000 0.879 268 D CB -0.112 40.705 40.800 0.028 0.000 1.057 268 D HN 0.329 nan 8.370 nan 0.000 0.491 269 I N 2.460 123.056 120.570 0.044 0.000 2.582 269 I HA 0.593 4.763 4.170 0.000 0.000 0.292 269 I C 0.667 176.812 176.117 0.048 0.000 1.066 269 I CA -0.968 60.361 61.300 0.049 0.000 1.053 269 I CB 2.469 40.503 38.000 0.057 0.000 1.241 269 I HN 0.349 nan 8.210 nan 0.000 0.421 270 G N 5.024 113.856 108.800 0.054 0.000 2.658 270 G HA2 0.622 4.583 3.960 0.000 0.000 0.292 270 G HA3 0.622 4.583 3.960 0.000 0.000 0.292 270 G C -1.794 173.152 174.900 0.077 0.000 1.320 270 G CA -0.512 44.621 45.100 0.054 0.000 0.933 270 G HN 0.363 nan 8.290 nan 0.000 0.476 271 L N 1.906 123.175 121.223 0.076 0.000 2.276 271 L HA 0.463 4.803 4.340 0.000 0.000 0.286 271 L C -1.195 175.737 176.870 0.103 0.000 1.024 271 L CA -0.554 54.351 54.840 0.109 0.000 0.826 271 L CB 0.840 42.947 42.059 0.079 0.000 1.211 271 L HN 0.362 nan 8.230 nan 0.000 0.422 272 D N 6.094 126.571 120.400 0.129 0.000 2.193 272 D HA 0.454 5.094 4.640 0.000 0.000 0.244 272 D C 0.006 176.389 176.300 0.138 0.000 1.064 272 D CA -0.196 53.867 54.000 0.104 0.000 0.845 272 D CB 2.582 43.430 40.800 0.080 0.000 1.148 272 D HN 0.299 nan 8.370 nan 0.000 0.464 273 I N 1.296 121.931 120.570 0.108 0.000 2.433 273 I HA 0.243 4.413 4.170 0.000 0.000 0.292 273 I C 0.759 176.925 176.117 0.082 0.000 1.001 273 I CA -0.789 60.583 61.300 0.120 0.000 1.119 273 I CB 1.229 39.285 38.000 0.093 0.000 1.289 273 I HN 0.402 nan 8.210 nan 0.000 0.438 274 E N 4.668 124.915 120.200 0.080 0.000 2.249 274 E HA 0.555 4.905 4.350 0.000 0.000 0.280 274 E C 0.390 177.018 176.600 0.046 0.000 1.016 274 E CA 0.094 56.525 56.400 0.052 0.000 0.830 274 E CB 0.332 30.056 29.700 0.040 0.000 1.081 274 E HN 0.984 nan 8.360 nan 0.000 0.395 275 Y N 0.000 120.320 120.300 0.034 0.000 2.660 275 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 275 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 275 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 275 Y HN 0.000 nan 8.280 nan 0.000 0.758