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 2ix2_1_C DATA FIRST_RESID 10 DATA SEQUENCE NIRLINMKVV YDDVRVLKDI IQALARLVDE AVLKFKQDSV ELVALDRAHI DATA SEQUENCE SLISVNLPRE MFKEYDVNDE FKFGFNTQYL MKILKVAKRK EAIEIASESP DATA SEQUENCE DSVIINIIGS TNREFNVRNL EVSEQEIPEI NLQFDISATI SSDGFKSAIS DATA SEQUENCE EVSTVTDNVV VEGHEDRILI KAEXXXXVEV EFXXXXXGLQ DLEFSKESKN DATA SEQUENCE SYSAEYLDDV LSLTKLSDYV KISFGNQKPL QLFFNMEGGG KVTYLLAPKV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.506 175.510 -0.006 0.000 1.280 10 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 10 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 11 I N 0.888 121.453 120.570 -0.008 0.000 2.339 11 I HA 0.541 4.713 4.170 0.004 0.000 0.290 11 I C -0.598 175.507 176.117 -0.019 0.000 0.994 11 I CA -0.544 60.748 61.300 -0.013 0.000 1.191 11 I CB 0.823 38.819 38.000 -0.006 0.000 1.343 11 I HN 0.350 nan 8.210 nan 0.000 0.458 12 R N 5.173 125.655 120.500 -0.031 0.000 2.643 12 R HA 0.420 4.763 4.340 0.004 0.000 0.272 12 R C 0.959 177.234 176.300 -0.043 0.000 0.995 12 R CA -0.744 55.334 56.100 -0.036 0.000 1.032 12 R CB 1.678 31.952 30.300 -0.044 0.000 1.126 12 R HN 0.743 nan 8.270 nan 0.000 0.505 13 L N 1.265 122.464 121.223 -0.040 0.000 2.051 13 L HA -0.172 4.170 4.340 0.004 0.000 0.214 13 L C 0.756 177.588 176.870 -0.062 0.000 1.076 13 L CA 1.481 56.295 54.840 -0.042 0.000 0.758 13 L CB -0.146 41.891 42.059 -0.037 0.000 0.890 13 L HN 0.513 nan 8.230 nan 0.000 0.433 14 I N 1.311 121.834 120.570 -0.079 0.000 2.269 14 I HA -0.024 4.148 4.170 0.004 0.000 0.293 14 I C 1.090 177.127 176.117 -0.133 0.000 1.106 14 I CA 0.028 61.257 61.300 -0.118 0.000 1.248 14 I CB 0.366 38.291 38.000 -0.125 0.000 1.444 14 I HN 0.273 nan 8.210 nan 0.000 0.497 15 N N 6.133 124.748 118.700 -0.143 0.000 2.392 15 N HA 0.021 4.763 4.740 0.004 0.000 0.177 15 N C 0.397 175.789 175.510 -0.196 0.000 1.066 15 N CA 0.176 53.151 53.050 -0.126 0.000 0.895 15 N CB 0.781 39.228 38.487 -0.067 0.000 0.988 15 N HN 0.394 nan 8.380 nan 0.000 0.457 16 M N 1.255 120.661 119.600 -0.323 0.000 2.327 16 M HA 0.354 4.836 4.480 0.004 0.000 0.298 16 M C -1.962 174.040 176.300 -0.497 0.000 1.065 16 M CA -0.239 54.776 55.300 -0.475 0.000 0.916 16 M CB 2.436 34.588 32.600 -0.747 0.000 1.630 16 M HN -0.031 nan 8.290 nan 0.000 0.442 17 K N 4.311 124.426 120.400 -0.474 0.000 2.588 17 K HA 0.590 4.913 4.320 0.004 0.000 0.250 17 K C -2.380 173.971 176.600 -0.414 0.000 0.972 17 K CA -0.501 55.548 56.287 -0.397 0.000 0.821 17 K CB 2.054 34.407 32.500 -0.245 0.000 1.249 17 K HN 0.567 nan 8.250 nan 0.000 0.442 18 V N 3.767 123.434 119.914 -0.411 0.000 2.656 18 V HA 0.487 4.610 4.120 0.004 0.000 0.307 18 V C -0.755 175.314 176.094 -0.042 0.000 1.051 18 V CA -0.880 61.239 62.300 -0.302 0.000 0.893 18 V CB 2.007 33.539 31.823 -0.486 0.000 0.999 18 V HN 0.510 nan 8.190 nan 0.000 0.426 19 V N 4.746 124.740 119.914 0.133 0.000 2.378 19 V HA 0.414 4.537 4.120 0.004 0.000 0.288 19 V C -1.213 175.170 176.094 0.482 0.000 1.016 19 V CA -0.701 61.737 62.300 0.230 0.000 0.840 19 V CB 1.510 33.414 31.823 0.134 0.000 0.994 19 V HN 0.742 nan 8.190 nan 0.000 0.431 20 Y N 4.947 125.420 120.300 0.288 0.000 2.328 20 Y HA 0.479 5.031 4.550 0.004 0.000 0.337 20 Y C 0.631 176.579 175.900 0.079 0.000 0.966 20 Y CA -1.971 56.267 58.100 0.230 0.000 1.136 20 Y CB 1.669 40.295 38.460 0.277 0.000 1.170 20 Y HN 0.818 nan 8.280 nan 0.000 0.470 21 D N 1.905 122.139 120.400 -0.276 0.000 2.491 21 D HA 0.079 4.722 4.640 0.004 0.000 0.228 21 D C -0.583 175.425 176.300 -0.487 0.000 1.183 21 D CA 0.164 53.987 54.000 -0.295 0.000 0.827 21 D CB 0.075 40.799 40.800 -0.127 0.000 0.989 21 D HN 0.383 nan 8.370 nan 0.000 0.494 22 D N 0.509 120.332 120.400 -0.962 0.000 2.714 22 D HA 0.058 4.700 4.640 0.004 0.000 0.264 22 D C 0.884 176.850 176.300 -0.558 0.000 1.231 22 D CA -0.395 53.186 54.000 -0.698 0.000 0.802 22 D CB 1.202 41.633 40.800 -0.616 0.000 1.319 22 D HN -0.162 nan 8.370 nan 0.000 0.528 23 V N 2.409 122.158 119.914 -0.275 0.000 2.913 23 V HA -0.121 4.002 4.120 0.004 0.000 0.260 23 V C 2.402 178.480 176.094 -0.028 0.000 1.098 23 V CA 1.173 63.430 62.300 -0.071 0.000 1.121 23 V CB -0.363 31.435 31.823 -0.041 0.000 0.714 23 V HN 0.317 nan 8.190 nan 0.000 0.487 24 R N -0.236 120.225 120.500 -0.064 0.000 2.066 24 R HA -0.099 4.244 4.340 0.004 0.000 0.232 24 R C 2.293 178.580 176.300 -0.022 0.000 1.131 24 R CA 1.333 57.406 56.100 -0.046 0.000 0.955 24 R CB -0.688 29.575 30.300 -0.061 0.000 0.851 24 R HN 0.371 nan 8.270 nan 0.000 0.432 25 V N 1.587 121.500 119.914 -0.002 0.000 2.220 25 V HA -0.302 3.821 4.120 0.004 0.000 0.250 25 V C 2.253 178.383 176.094 0.061 0.000 1.056 25 V CA 1.991 64.314 62.300 0.038 0.000 1.016 25 V CB -0.586 31.309 31.823 0.121 0.000 0.639 25 V HN 0.229 nan 8.190 nan 0.000 0.446 26 L N -0.004 121.312 121.223 0.156 0.000 2.012 26 L HA -0.218 4.125 4.340 0.004 0.000 0.210 26 L C 2.484 179.377 176.870 0.037 0.000 1.073 26 L CA 2.416 57.325 54.840 0.115 0.000 0.748 26 L CB -0.841 41.338 42.059 0.199 0.000 0.891 26 L HN 0.339 nan 8.230 nan 0.000 0.431 27 K N -0.772 119.640 120.400 0.020 0.000 2.063 27 K HA -0.212 4.110 4.320 0.004 0.000 0.208 27 K C 1.739 178.323 176.600 -0.028 0.000 1.048 27 K CA 1.906 58.185 56.287 -0.013 0.000 0.928 27 K CB -0.137 32.349 32.500 -0.024 0.000 0.713 27 K HN 0.380 nan 8.250 nan 0.000 0.442 28 D N 0.498 120.874 120.400 -0.039 0.000 2.144 28 D HA -0.140 4.503 4.640 0.004 0.000 0.200 28 D C 1.950 178.204 176.300 -0.076 0.000 0.978 28 D CA 1.185 55.142 54.000 -0.071 0.000 0.833 28 D CB -0.096 40.645 40.800 -0.100 0.000 0.961 28 D HN 0.327 nan 8.370 nan 0.000 0.470 29 I N 0.870 121.409 120.570 -0.053 0.000 2.142 29 I HA -0.218 3.954 4.170 0.004 0.000 0.240 29 I C 2.174 178.287 176.117 -0.006 0.000 1.078 29 I CA 0.658 61.935 61.300 -0.039 0.000 1.343 29 I CB -0.133 37.860 38.000 -0.013 0.000 1.046 29 I HN -0.037 nan 8.210 nan 0.000 0.405 30 I N 0.589 121.165 120.570 0.010 0.000 2.394 30 I HA -0.258 3.915 4.170 0.004 0.000 0.251 30 I C 2.554 178.688 176.117 0.029 0.000 1.136 30 I CA 1.408 62.734 61.300 0.042 0.000 1.425 30 I CB -1.372 36.642 38.000 0.022 0.000 1.079 30 I HN 0.438 nan 8.210 nan 0.000 0.425 31 Q N 1.014 120.811 119.800 -0.005 0.000 2.124 31 Q HA -0.178 4.165 4.340 0.004 0.000 0.202 31 Q C 2.247 178.235 176.000 -0.020 0.000 0.977 31 Q CA 2.008 57.803 55.803 -0.015 0.000 0.850 31 Q CB 0.132 28.851 28.738 -0.033 0.000 0.901 31 Q HN 0.481 nan 8.270 nan 0.000 0.429 32 A N 0.582 123.380 122.820 -0.037 0.000 1.897 32 A HA -0.120 4.202 4.320 0.004 0.000 0.215 32 A C 1.945 179.525 177.584 -0.006 0.000 1.181 32 A CA 0.924 52.929 52.037 -0.054 0.000 0.620 32 A CB -0.593 18.342 19.000 -0.108 0.000 0.821 32 A HN 0.449 nan 8.150 nan 0.000 0.443 33 L N -0.035 121.203 121.223 0.024 0.000 2.079 33 L HA -0.093 4.249 4.340 0.004 0.000 0.210 33 L C 2.602 179.503 176.870 0.053 0.000 1.081 33 L CA 2.125 57.000 54.840 0.058 0.000 0.752 33 L CB -0.588 41.526 42.059 0.092 0.000 0.896 33 L HN 0.338 nan 8.230 nan 0.000 0.433 34 A N -0.979 121.871 122.820 0.050 0.000 2.067 34 A HA -0.129 4.193 4.320 0.004 0.000 0.219 34 A C 2.227 179.828 177.584 0.027 0.000 1.158 34 A CA 1.016 53.080 52.037 0.044 0.000 0.661 34 A CB -0.465 18.562 19.000 0.046 0.000 0.801 34 A HN 0.409 nan 8.150 nan 0.000 0.452 35 R N -0.414 120.097 120.500 0.018 0.000 2.148 35 R HA 0.084 4.427 4.340 0.004 0.000 0.223 35 R C 1.742 178.060 176.300 0.029 0.000 1.088 35 R CA 0.853 56.957 56.100 0.007 0.000 0.985 35 R CB -0.573 29.718 30.300 -0.013 0.000 0.880 35 R HN 0.578 nan 8.270 nan 0.000 0.451 36 L N 0.296 121.558 121.223 0.065 0.000 2.202 36 L HA 0.085 4.427 4.340 0.004 0.000 0.205 36 L C 0.802 177.725 176.870 0.089 0.000 1.083 36 L CA 0.340 55.249 54.840 0.116 0.000 0.790 36 L CB 0.071 42.228 42.059 0.163 0.000 0.942 36 L HN -0.114 nan 8.230 nan 0.000 0.452 37 V N -6.126 113.816 119.914 0.047 0.000 3.120 37 V HA 0.375 4.498 4.120 0.004 0.000 0.303 37 V C -0.456 175.632 176.094 -0.010 0.000 1.238 37 V CA -0.851 61.459 62.300 0.017 0.000 1.008 37 V CB 1.934 33.749 31.823 -0.013 0.000 1.064 37 V HN -0.146 nan 8.190 nan 0.000 0.434 38 D N 0.882 121.270 120.400 -0.020 0.000 2.194 38 D HA 0.140 4.783 4.640 0.004 0.000 0.204 38 D C 0.440 176.694 176.300 -0.078 0.000 0.964 38 D CA 1.374 55.359 54.000 -0.026 0.000 0.846 38 D CB 0.468 41.260 40.800 -0.014 0.000 0.962 38 D HN 0.848 nan 8.370 nan 0.000 0.490 39 E N -0.831 119.284 120.200 -0.142 0.000 2.340 39 E HA 0.726 5.079 4.350 0.004 0.000 0.273 39 E C -1.134 175.233 176.600 -0.388 0.000 0.891 39 E CA -0.829 55.404 56.400 -0.278 0.000 0.757 39 E CB 2.951 32.535 29.700 -0.195 0.000 1.231 39 E HN 0.010 nan 8.360 nan 0.000 0.439 40 A N 1.073 123.452 122.820 -0.735 0.000 2.602 40 A HA 0.713 5.036 4.320 0.004 0.000 0.290 40 A C -1.600 175.516 177.584 -0.780 0.000 1.114 40 A CA -0.621 51.013 52.037 -0.672 0.000 0.683 40 A CB 1.563 20.202 19.000 -0.601 0.000 1.281 40 A HN 0.259 nan 8.150 nan 0.000 0.416 41 V N 1.019 120.733 119.914 -0.333 0.000 2.443 41 V HA 0.400 4.522 4.120 0.004 0.000 0.293 41 V C -0.652 175.491 176.094 0.082 0.000 1.021 41 V CA -0.206 62.033 62.300 -0.101 0.000 0.848 41 V CB 1.176 32.967 31.823 -0.053 0.000 0.998 41 V HN 0.676 nan 8.190 nan 0.000 0.424 42 L N 5.514 126.889 121.223 0.253 0.000 2.278 42 L HA 0.420 4.763 4.340 0.004 0.000 0.287 42 L C 0.347 177.270 176.870 0.088 0.000 1.072 42 L CA -0.115 54.783 54.840 0.096 0.000 0.819 42 L CB 0.504 42.575 42.059 0.020 0.000 1.176 42 L HN 0.564 nan 8.230 nan 0.000 0.435 43 K N 4.724 125.124 120.400 0.000 0.000 2.268 43 K HA 0.360 4.682 4.320 0.004 0.000 0.276 43 K C -1.014 175.616 176.600 0.051 0.000 1.080 43 K CA -0.358 55.987 56.287 0.096 0.000 0.910 43 K CB 0.656 33.198 32.500 0.069 0.000 1.163 43 K HN 0.207 nan 8.250 nan 0.000 0.465 44 F N 3.120 123.188 119.950 0.196 0.000 2.438 44 F HA 0.207 4.736 4.527 0.003 0.000 0.360 44 F C 0.674 176.571 175.800 0.161 0.000 1.118 44 F CA -0.229 57.866 58.000 0.158 0.000 1.164 44 F CB 0.537 39.564 39.000 0.046 0.000 1.131 44 F HN 0.227 nan 8.300 nan 0.000 0.527 45 K N 1.997 122.584 120.400 0.312 0.000 2.258 45 K HA 0.308 4.631 4.320 0.004 0.000 0.236 45 K C 0.891 177.665 176.600 0.291 0.000 1.008 45 K CA -0.903 55.524 56.287 0.234 0.000 0.869 45 K CB 1.337 33.923 32.500 0.143 0.000 1.171 45 K HN 0.514 nan 8.250 nan 0.000 0.447 46 Q N 0.668 120.590 119.800 0.204 0.000 2.082 46 Q HA -0.244 4.099 4.340 0.004 0.000 0.211 46 Q C 0.585 176.677 176.000 0.154 0.000 1.002 46 Q CA 1.992 57.913 55.803 0.197 0.000 0.868 46 Q CB 0.001 28.806 28.738 0.112 0.000 0.931 46 Q HN 0.477 nan 8.270 nan 0.000 0.414 47 D N -1.249 119.187 120.400 0.060 0.000 2.392 47 D HA 0.072 4.714 4.640 0.004 0.000 0.206 47 D C 0.176 176.400 176.300 -0.127 0.000 1.046 47 D CA 0.554 54.528 54.000 -0.044 0.000 0.865 47 D CB 0.707 41.504 40.800 -0.006 0.000 0.969 47 D HN 0.174 nan 8.370 nan 0.000 0.509 48 S N -1.087 114.583 115.700 -0.051 0.000 2.587 48 S HA 0.466 4.939 4.470 0.004 0.000 0.269 48 S C -0.932 173.720 174.600 0.086 0.000 1.154 48 S CA -0.980 57.202 58.200 -0.030 0.000 0.824 48 S CB 1.837 65.042 63.200 0.009 0.000 1.118 48 S HN -0.185 nan 8.310 nan 0.000 0.462 49 V N 1.480 121.434 119.914 0.067 0.000 2.407 49 V HA 0.633 4.755 4.120 0.004 0.000 0.278 49 V C 0.254 176.314 176.094 -0.056 0.000 1.037 49 V CA -0.364 61.891 62.300 -0.075 0.000 0.900 49 V CB 0.900 32.575 31.823 -0.245 0.000 0.983 49 V HN 0.990 nan 8.190 nan 0.000 0.459 50 E N 4.736 124.897 120.200 -0.065 0.000 2.212 50 E HA 0.747 5.100 4.350 0.004 0.000 0.268 50 E C -1.690 174.897 176.600 -0.022 0.000 0.902 50 E CA -0.825 55.565 56.400 -0.017 0.000 0.779 50 E CB 2.360 32.067 29.700 0.011 0.000 1.172 50 E HN 0.678 nan 8.360 nan 0.000 0.409 51 L N 4.438 125.665 121.223 0.007 0.000 2.470 51 L HA 0.509 4.851 4.340 0.004 0.000 0.268 51 L C -1.939 174.950 176.870 0.032 0.000 0.964 51 L CA -0.715 54.139 54.840 0.023 0.000 0.839 51 L CB 1.884 43.973 42.059 0.050 0.000 1.276 51 L HN 0.456 nan 8.230 nan 0.000 0.403 52 V N 3.908 123.832 119.914 0.017 0.000 2.531 52 V HA 0.909 5.031 4.120 0.004 0.000 0.301 52 V C -0.278 175.815 176.094 -0.001 0.000 1.034 52 V CA -0.305 62.004 62.300 0.016 0.000 0.865 52 V CB 1.529 33.354 31.823 0.004 0.000 0.995 52 V HN 0.842 nan 8.190 nan 0.000 0.424 53 A N 4.716 127.544 122.820 0.013 0.000 2.408 53 A HA 0.815 5.138 4.320 0.004 0.000 0.295 53 A C -1.381 176.211 177.584 0.015 0.000 1.040 53 A CA -0.513 51.524 52.037 -0.000 0.000 0.707 53 A CB 1.501 20.504 19.000 0.004 0.000 1.235 53 A HN 0.835 nan 8.150 nan 0.000 0.418 54 L N 3.416 124.626 121.223 -0.023 0.000 2.292 54 L HA 0.415 4.758 4.340 0.004 0.000 0.284 54 L C 0.469 177.359 176.870 0.033 0.000 1.065 54 L CA -0.182 54.636 54.840 -0.035 0.000 0.806 54 L CB 0.846 42.808 42.059 -0.162 0.000 1.175 54 L HN 0.821 nan 8.230 nan 0.000 0.431 55 D N 4.541 125.004 120.400 0.104 0.000 2.363 55 D HA -0.037 4.606 4.640 0.004 0.000 0.240 55 D C 0.809 177.238 176.300 0.214 0.000 1.236 55 D CA 0.005 54.111 54.000 0.176 0.000 0.927 55 D CB 0.689 41.661 40.800 0.288 0.000 1.150 55 D HN 0.753 nan 8.370 nan 0.000 0.458 56 R N 0.746 121.361 120.500 0.191 0.000 2.127 56 R HA -0.076 4.267 4.340 0.004 0.000 0.238 56 R C 1.797 178.200 176.300 0.172 0.000 1.134 56 R CA 1.421 57.623 56.100 0.170 0.000 0.975 56 R CB -0.633 29.726 30.300 0.099 0.000 0.865 56 R HN 0.392 nan 8.270 nan 0.000 0.447 57 A N 0.666 123.597 122.820 0.186 0.000 2.251 57 A HA 0.044 4.366 4.320 0.004 0.000 0.209 57 A C -0.136 177.525 177.584 0.129 0.000 1.187 57 A CA 0.246 52.346 52.037 0.106 0.000 0.823 57 A CB -0.674 18.428 19.000 0.171 0.000 0.846 57 A HN 0.660 nan 8.150 nan 0.000 0.486 58 H N -2.075 117.017 119.070 0.038 0.000 2.899 58 H HA -0.154 4.404 4.556 0.003 0.000 0.282 58 H C 0.765 176.061 175.328 -0.053 0.000 1.198 58 H CA 0.582 56.628 56.048 -0.004 0.000 1.140 58 H CB -1.612 28.147 29.762 -0.005 0.000 1.317 58 H HN 0.571 nan 8.280 nan 0.000 0.375 59 I N 0.015 120.586 120.570 0.001 0.000 3.265 59 I HA -0.014 4.159 4.170 0.004 0.000 0.282 59 I C 1.163 177.099 176.117 -0.302 0.000 1.207 59 I CA 0.903 62.078 61.300 -0.208 0.000 1.449 59 I CB 0.429 38.169 38.000 -0.434 0.000 1.121 59 I HN 0.256 nan 8.210 nan 0.000 0.442 60 S N 0.343 115.916 115.700 -0.213 0.000 2.661 60 S HA 0.740 5.213 4.470 0.004 0.000 0.285 60 S C -1.087 173.473 174.600 -0.066 0.000 1.138 60 S CA -0.727 57.352 58.200 -0.201 0.000 0.855 60 S CB 2.782 65.907 63.200 -0.125 0.000 1.136 60 S HN 0.007 nan 8.310 nan 0.000 0.484 61 L N 1.172 122.319 121.223 -0.126 0.000 2.505 61 L HA 0.691 5.033 4.340 0.004 0.000 0.266 61 L C -1.562 175.356 176.870 0.080 0.000 0.954 61 L CA -0.644 54.184 54.840 -0.020 0.000 0.852 61 L CB 1.618 43.640 42.059 -0.061 0.000 1.282 61 L HN 0.967 nan 8.230 nan 0.000 0.403 62 I N 3.328 124.006 120.570 0.181 0.000 2.441 62 I HA 0.677 4.850 4.170 0.004 0.000 0.295 62 I C -0.810 175.390 176.117 0.138 0.000 0.994 62 I CA -0.061 61.382 61.300 0.238 0.000 1.144 62 I CB 1.739 39.892 38.000 0.256 0.000 1.314 62 I HN 0.731 nan 8.210 nan 0.000 0.445 63 S N 6.347 122.133 115.700 0.144 0.000 2.594 63 S HA 0.699 5.172 4.470 0.004 0.000 0.296 63 S C -1.326 173.345 174.600 0.118 0.000 1.124 63 S CA -0.471 57.793 58.200 0.106 0.000 1.011 63 S CB 1.411 64.663 63.200 0.087 0.000 1.016 63 S HN 0.400 nan 8.310 nan 0.000 0.485 64 V N 5.577 125.543 119.914 0.087 0.000 2.588 64 V HA 0.609 4.732 4.120 0.004 0.000 0.304 64 V C -0.410 175.719 176.094 0.059 0.000 1.042 64 V CA -0.930 61.416 62.300 0.076 0.000 0.877 64 V CB 1.912 33.767 31.823 0.054 0.000 0.996 64 V HN 0.901 nan 8.190 nan 0.000 0.425 65 N N 4.826 123.566 118.700 0.067 0.000 2.461 65 N HA 0.495 5.238 4.740 0.004 0.000 0.284 65 N C -1.645 173.894 175.510 0.049 0.000 1.049 65 N CA -0.419 52.664 53.050 0.055 0.000 0.889 65 N CB 1.905 40.432 38.487 0.066 0.000 1.365 65 N HN 0.637 nan 8.380 nan 0.000 0.499 66 L N 4.586 125.841 121.223 0.052 0.000 2.324 66 L HA 0.455 4.798 4.340 0.004 0.000 0.274 66 L C -2.266 174.683 176.870 0.130 0.000 1.012 66 L CA -1.823 53.060 54.840 0.072 0.000 0.859 66 L CB 1.649 43.762 42.059 0.089 0.000 1.224 66 L HN 0.286 nan 8.230 nan 0.000 0.429 67 P HA 0.006 nan 4.420 nan 0.000 0.267 67 P C 0.515 177.841 177.300 0.044 0.000 1.200 67 P CA -0.219 62.891 63.100 0.017 0.000 0.772 67 P CB 0.551 32.254 31.700 0.005 0.000 0.855 68 R N 2.280 122.663 120.500 -0.194 0.000 2.127 68 R HA -0.203 4.140 4.340 0.004 0.000 0.238 68 R C 1.052 177.378 176.300 0.043 0.000 1.134 68 R CA 1.607 57.441 56.100 -0.443 0.000 0.975 68 R CB -0.927 28.822 30.300 -0.918 0.000 0.865 68 R HN 0.273 nan 8.270 nan 0.000 0.447 69 E N 1.216 121.426 120.200 0.016 0.000 2.233 69 E HA -0.159 4.193 4.350 0.004 0.000 0.199 69 E C 1.834 178.471 176.600 0.062 0.000 1.004 69 E CA 1.753 58.184 56.400 0.052 0.000 0.819 69 E CB -0.285 29.427 29.700 0.020 0.000 0.738 69 E HN 0.452 nan 8.360 nan 0.000 0.478 70 M N -0.517 119.092 119.600 0.015 0.000 2.630 70 M HA 0.022 4.505 4.480 0.004 0.000 0.254 70 M C -0.302 175.881 176.300 -0.194 0.000 1.092 70 M CA 0.514 55.732 55.300 -0.138 0.000 1.087 70 M CB 0.141 32.539 32.600 -0.335 0.000 1.453 70 M HN -0.067 nan 8.290 nan 0.000 0.509 71 F N -0.394 119.653 119.950 0.161 0.000 2.432 71 F HA 0.288 4.817 4.527 0.003 0.000 0.329 71 F C 1.335 177.248 175.800 0.188 0.000 1.076 71 F CA -0.802 57.350 58.000 0.253 0.000 1.018 71 F CB 0.770 39.955 39.000 0.308 0.000 1.201 71 F HN -0.280 nan 8.300 nan 0.000 0.489 72 K N 0.393 121.011 120.400 0.362 0.000 2.167 72 K HA -0.031 4.291 4.320 0.004 0.000 0.203 72 K C 0.079 176.801 176.600 0.202 0.000 1.052 72 K CA 1.011 57.426 56.287 0.213 0.000 0.956 72 K CB 0.126 32.713 32.500 0.146 0.000 0.735 72 K HN 0.574 nan 8.250 nan 0.000 0.451 73 E N -0.774 119.575 120.200 0.248 0.000 2.292 73 E HA 0.210 4.563 4.350 0.004 0.000 0.272 73 E C -2.062 174.666 176.600 0.215 0.000 0.881 73 E CA -0.768 55.736 56.400 0.173 0.000 0.754 73 E CB 1.122 30.872 29.700 0.082 0.000 1.201 73 E HN 0.017 nan 8.360 nan 0.000 0.425 74 Y N 3.109 123.426 120.300 0.028 0.000 2.344 74 Y HA 0.411 4.963 4.550 0.004 0.000 0.328 74 Y C -1.589 174.278 175.900 -0.054 0.000 1.067 74 Y CA -0.734 57.337 58.100 -0.049 0.000 1.247 74 Y CB 1.339 39.787 38.460 -0.021 0.000 1.113 74 Y HN 0.472 nan 8.280 nan 0.000 0.465 75 D N 4.988 125.203 120.400 -0.308 0.000 2.440 75 D HA 0.577 5.219 4.640 0.004 0.000 0.252 75 D C -1.741 174.371 176.300 -0.313 0.000 1.180 75 D CA -0.110 53.769 54.000 -0.202 0.000 0.894 75 D CB 1.353 42.061 40.800 -0.153 0.000 1.111 75 D HN 0.221 nan 8.370 nan 0.000 0.544 76 V N 4.900 124.702 119.914 -0.186 0.000 2.653 76 V HA 0.317 4.440 4.120 0.004 0.000 0.298 76 V C 0.550 176.649 176.094 0.008 0.000 1.097 76 V CA -0.890 61.330 62.300 -0.133 0.000 0.908 76 V CB 1.587 33.319 31.823 -0.151 0.000 1.024 76 V HN 0.473 nan 8.190 nan 0.000 0.435 77 N N 2.548 121.253 118.700 0.007 0.000 2.607 77 N HA 0.017 4.760 4.740 0.004 0.000 0.207 77 N C 0.237 175.782 175.510 0.059 0.000 1.040 77 N CA 0.549 53.622 53.050 0.039 0.000 0.947 77 N CB 0.569 39.071 38.487 0.024 0.000 1.293 77 N HN 0.865 nan 8.380 nan 0.000 0.446 78 D N 2.024 122.461 120.400 0.061 0.000 2.417 78 D HA -0.062 4.580 4.640 0.004 0.000 0.250 78 D C 0.171 176.550 176.300 0.133 0.000 1.166 78 D CA -0.016 54.037 54.000 0.090 0.000 0.881 78 D CB 0.822 41.684 40.800 0.103 0.000 1.164 78 D HN 0.327 nan 8.370 nan 0.000 0.467 79 E N 1.732 122.009 120.200 0.128 0.000 2.502 79 E HA 0.006 4.359 4.350 0.004 0.000 0.261 79 E C -1.452 175.281 176.600 0.222 0.000 0.974 79 E CA -0.111 56.390 56.400 0.168 0.000 0.936 79 E CB 0.362 30.134 29.700 0.120 0.000 0.926 79 E HN 0.442 nan 8.360 nan 0.000 0.459 80 F N 3.670 123.703 119.950 0.139 0.000 2.518 80 F HA 0.377 4.907 4.527 0.004 0.000 0.323 80 F C -0.799 175.158 175.800 0.261 0.000 1.129 80 F CA -0.876 57.212 58.000 0.146 0.000 0.920 80 F CB 1.354 40.383 39.000 0.049 0.000 1.160 80 F HN 0.292 nan 8.300 nan 0.000 0.440 81 K N 7.078 127.285 120.400 -0.322 0.000 2.292 81 K HA 0.212 4.535 4.320 0.004 0.000 0.270 81 K C -1.327 175.286 176.600 0.022 0.000 1.062 81 K CA -0.629 55.628 56.287 -0.049 0.000 0.916 81 K CB 1.162 33.613 32.500 -0.082 0.000 1.166 81 K HN 0.455 nan 8.250 nan 0.000 0.458 82 F N 2.840 122.952 119.950 0.270 0.000 2.335 82 F HA 0.368 4.899 4.527 0.008 0.000 0.365 82 F C 0.196 176.224 175.800 0.381 0.000 1.122 82 F CA -1.323 56.933 58.000 0.426 0.000 1.151 82 F CB 0.469 39.894 39.000 0.708 0.000 1.282 82 F HN 0.494 nan 8.300 nan 0.000 0.513 83 G N 6.584 115.509 108.800 0.208 0.000 2.356 83 G HA2 0.512 4.474 3.960 0.004 0.000 0.298 83 G HA3 0.512 4.474 3.960 0.004 0.000 0.298 83 G C -1.561 173.274 174.900 -0.108 0.000 1.145 83 G CA -0.471 44.590 45.100 -0.065 0.000 0.850 83 G HN 0.690 nan 8.290 nan 0.000 0.487 84 F N 0.383 120.127 119.950 -0.344 0.000 2.631 84 F HA 0.527 5.058 4.527 0.008 0.000 0.308 84 F C -0.699 175.035 175.800 -0.111 0.000 1.097 84 F CA -1.781 56.053 58.000 -0.277 0.000 0.952 84 F CB 1.571 40.206 39.000 -0.610 0.000 1.307 84 F HN 0.391 nan 8.300 nan 0.000 0.450 85 N N 1.265 120.039 118.700 0.123 0.000 2.488 85 N HA 0.096 4.839 4.740 0.004 0.000 0.274 85 N C 0.895 176.554 175.510 0.248 0.000 1.111 85 N CA 0.682 53.788 53.050 0.094 0.000 0.974 85 N CB 1.868 40.429 38.487 0.123 0.000 1.089 85 N HN 0.982 nan 8.380 nan 0.000 0.465 86 T N 1.183 115.818 114.554 0.134 0.000 2.896 86 T HA -0.099 4.254 4.350 0.004 0.000 0.263 86 T C 1.541 176.350 174.700 0.183 0.000 1.050 86 T CA 0.897 63.137 62.100 0.233 0.000 1.140 86 T CB -0.039 68.893 68.868 0.108 0.000 0.877 86 T HN 0.520 nan 8.240 nan 0.000 0.457 87 Q N -0.403 119.479 119.800 0.137 0.000 2.050 87 Q HA -0.117 4.225 4.340 0.004 0.000 0.202 87 Q C 2.098 178.179 176.000 0.136 0.000 0.980 87 Q CA 1.700 57.571 55.803 0.112 0.000 0.840 87 Q CB -0.346 28.454 28.738 0.103 0.000 0.898 87 Q HN 0.672 nan 8.270 nan 0.000 0.424 88 Y N 0.975 121.315 120.300 0.066 0.000 2.181 88 Y HA -0.241 4.312 4.550 0.005 0.000 0.288 88 Y C 2.051 177.961 175.900 0.016 0.000 1.146 88 Y CA 1.135 59.266 58.100 0.052 0.000 1.164 88 Y CB -0.278 38.229 38.460 0.079 0.000 0.982 88 Y HN 0.099 nan 8.280 nan 0.000 0.515 89 L N -0.573 120.680 121.223 0.049 0.000 2.083 89 L HA -0.221 4.121 4.340 0.004 0.000 0.209 89 L C 2.159 178.927 176.870 -0.170 0.000 1.083 89 L CA 1.651 56.421 54.840 -0.116 0.000 0.752 89 L CB -0.767 41.223 42.059 -0.114 0.000 0.899 89 L HN 0.216 nan 8.230 nan 0.000 0.433 90 M N -0.376 119.180 119.600 -0.074 0.000 2.082 90 M HA -0.261 4.222 4.480 0.004 0.000 0.258 90 M C 2.226 178.443 176.300 -0.139 0.000 1.069 90 M CA 1.787 57.041 55.300 -0.077 0.000 1.102 90 M CB -0.959 31.628 32.600 -0.022 0.000 1.336 90 M HN 0.270 nan 8.290 nan 0.000 0.404 91 K N -0.341 119.951 120.400 -0.180 0.000 2.063 91 K HA -0.129 4.194 4.320 0.004 0.000 0.208 91 K C 1.993 178.388 176.600 -0.342 0.000 1.048 91 K CA 1.255 57.412 56.287 -0.218 0.000 0.928 91 K CB -0.282 32.087 32.500 -0.218 0.000 0.713 91 K HN 0.324 nan 8.250 nan 0.000 0.442 92 I N 1.196 121.419 120.570 -0.579 0.000 2.142 92 I HA -0.292 3.881 4.170 0.004 0.000 0.240 92 I C 2.205 178.085 176.117 -0.396 0.000 1.078 92 I CA 1.247 62.085 61.300 -0.770 0.000 1.343 92 I CB -0.272 37.112 38.000 -1.026 0.000 1.046 92 I HN 0.112 nan 8.210 nan 0.000 0.405 93 L N 0.498 121.563 121.223 -0.263 0.000 2.187 93 L HA -0.237 4.105 4.340 0.004 0.000 0.213 93 L C 2.484 179.299 176.870 -0.093 0.000 1.100 93 L CA 1.302 56.060 54.840 -0.136 0.000 0.765 93 L CB -0.543 41.462 42.059 -0.091 0.000 0.904 93 L HN 0.240 nan 8.230 nan 0.000 0.437 94 K N -0.059 120.280 120.400 -0.102 0.000 2.288 94 K HA -0.090 4.232 4.320 0.004 0.000 0.201 94 K C 1.940 178.520 176.600 -0.033 0.000 1.048 94 K CA 0.490 56.741 56.287 -0.060 0.000 0.956 94 K CB 0.170 32.636 32.500 -0.058 0.000 0.746 94 K HN 0.053 nan 8.250 nan 0.000 0.461 95 V N 1.686 121.583 119.914 -0.028 0.000 2.453 95 V HA -0.200 3.923 4.120 0.004 0.000 0.252 95 V C 1.156 177.268 176.094 0.029 0.000 1.068 95 V CA 1.393 63.714 62.300 0.036 0.000 1.070 95 V CB -0.839 31.065 31.823 0.135 0.000 0.664 95 V HN 0.403 nan 8.190 nan 0.000 0.461 96 A N 0.534 123.358 122.820 0.007 0.000 2.477 96 A HA 0.259 4.582 4.320 0.004 0.000 0.246 96 A C 0.464 178.045 177.584 -0.006 0.000 1.078 96 A CA 0.071 52.111 52.037 0.004 0.000 0.770 96 A CB 0.050 19.046 19.000 -0.008 0.000 1.011 96 A HN 0.481 nan 8.150 nan 0.000 0.494 97 K N 0.886 121.283 120.400 -0.005 0.000 2.109 97 K HA 0.569 4.892 4.320 0.004 0.000 0.243 97 K C 0.791 177.377 176.600 -0.022 0.000 1.006 97 K CA -0.421 55.859 56.287 -0.012 0.000 0.917 97 K CB 0.476 32.971 32.500 -0.007 0.000 1.081 97 K HN 0.789 nan 8.250 nan 0.000 0.468 98 R N 1.977 122.462 120.500 -0.025 0.000 2.526 98 R HA -0.134 4.209 4.340 0.004 0.000 0.319 98 R C 0.211 176.487 176.300 -0.038 0.000 0.888 98 R CA 1.089 57.170 56.100 -0.033 0.000 1.127 98 R CB -1.521 28.762 30.300 -0.029 0.000 0.888 98 R HN 0.774 nan 8.270 nan 0.000 0.410 99 K N 0.205 120.573 120.400 -0.053 0.000 3.088 99 K HA -0.188 4.134 4.320 0.004 0.000 0.273 99 K C -0.571 175.996 176.600 -0.054 0.000 1.111 99 K CA 1.566 57.813 56.287 -0.065 0.000 0.803 99 K CB -0.955 31.509 32.500 -0.060 0.000 1.226 99 K HN 0.926 nan 8.250 nan 0.000 0.485 100 E N 0.146 120.321 120.200 -0.043 0.000 2.354 100 E HA 0.358 4.710 4.350 0.004 0.000 0.269 100 E C 0.328 176.905 176.600 -0.038 0.000 1.036 100 E CA -0.076 56.306 56.400 -0.029 0.000 0.876 100 E CB 0.925 30.617 29.700 -0.012 0.000 1.009 100 E HN 0.357 nan 8.360 nan 0.000 0.416 101 A N 3.508 126.313 122.820 -0.025 0.000 2.287 101 A HA 0.468 4.790 4.320 0.004 0.000 0.273 101 A C -0.286 177.313 177.584 0.025 0.000 1.091 101 A CA -0.375 51.655 52.037 -0.012 0.000 0.817 101 A CB 0.476 19.480 19.000 0.006 0.000 1.069 101 A HN 0.681 nan 8.150 nan 0.000 0.492 102 I N -0.300 120.311 120.570 0.067 0.000 2.509 102 I HA 0.463 4.636 4.170 0.004 0.000 0.293 102 I C -0.440 175.743 176.117 0.109 0.000 1.020 102 I CA -0.394 60.960 61.300 0.090 0.000 1.088 102 I CB 1.546 39.611 38.000 0.107 0.000 1.267 102 I HN 0.829 nan 8.210 nan 0.000 0.430 103 E N 7.961 128.194 120.200 0.055 0.000 2.187 103 E HA 0.506 4.858 4.350 0.004 0.000 0.268 103 E C -1.623 174.946 176.600 -0.052 0.000 0.896 103 E CA -0.692 55.713 56.400 0.008 0.000 0.766 103 E CB 1.639 31.329 29.700 -0.018 0.000 1.142 103 E HN 0.575 nan 8.360 nan 0.000 0.408 104 I N 3.330 123.821 120.570 -0.132 0.000 2.406 104 I HA 0.608 4.781 4.170 0.004 0.000 0.290 104 I C -0.322 175.536 176.117 -0.431 0.000 0.999 104 I CA -0.618 60.511 61.300 -0.285 0.000 1.124 104 I CB 1.749 39.564 38.000 -0.308 0.000 1.289 104 I HN 0.548 nan 8.210 nan 0.000 0.441 105 A N 4.205 126.768 122.820 -0.429 0.000 2.515 105 A HA 0.893 5.216 4.320 0.004 0.000 0.296 105 A C -0.967 176.328 177.584 -0.481 0.000 1.094 105 A CA -0.608 51.169 52.037 -0.433 0.000 0.718 105 A CB 2.249 21.089 19.000 -0.267 0.000 1.307 105 A HN 0.545 nan 8.150 nan 0.000 0.408 106 S N -0.774 114.637 115.700 -0.481 0.000 2.543 106 S HA 0.442 4.915 4.470 0.004 0.000 0.271 106 S C -0.343 174.110 174.600 -0.244 0.000 1.148 106 S CA -0.309 57.650 58.200 -0.402 0.000 0.914 106 S CB 1.393 64.177 63.200 -0.692 0.000 1.096 106 S HN 0.670 nan 8.310 nan 0.000 0.471 107 E N 1.512 121.635 120.200 -0.129 0.000 2.460 107 E HA 0.208 4.560 4.350 0.004 0.000 0.200 107 E C 0.077 176.668 176.600 -0.015 0.000 1.011 107 E CA 0.113 56.471 56.400 -0.071 0.000 0.912 107 E CB 0.767 30.434 29.700 -0.054 0.000 0.953 107 E HN 0.637 nan 8.360 nan 0.000 0.494 108 S N -0.615 115.101 115.700 0.028 0.000 2.552 108 S HA 0.224 4.697 4.470 0.004 0.000 0.272 108 S C -2.681 172.021 174.600 0.171 0.000 1.150 108 S CA -1.206 57.042 58.200 0.080 0.000 0.849 108 S CB 1.551 64.780 63.200 0.048 0.000 1.113 108 S HN -0.282 nan 8.310 nan 0.000 0.458 109 P HA 0.042 nan 4.420 nan 0.000 0.230 109 P C 0.491 177.865 177.300 0.123 0.000 1.158 109 P CA 1.092 64.292 63.100 0.167 0.000 0.769 109 P CB -0.264 31.457 31.700 0.036 0.000 0.807 110 D N -1.282 119.183 120.400 0.109 0.000 2.339 110 D HA 0.019 4.662 4.640 0.004 0.000 0.217 110 D C 0.310 176.684 176.300 0.123 0.000 1.050 110 D CA 0.073 54.130 54.000 0.095 0.000 0.856 110 D CB -0.209 40.628 40.800 0.062 0.000 0.922 110 D HN 0.163 nan 8.370 nan 0.000 0.518 111 S N -0.975 114.812 115.700 0.144 0.000 2.564 111 S HA 0.657 5.130 4.470 0.004 0.000 0.274 111 S C -1.094 173.562 174.600 0.094 0.000 1.124 111 S CA -0.819 57.453 58.200 0.120 0.000 0.869 111 S CB 2.201 65.443 63.200 0.070 0.000 1.105 111 S HN -0.086 nan 8.310 nan 0.000 0.472 112 V N 2.569 122.499 119.914 0.027 0.000 2.604 112 V HA 0.529 4.652 4.120 0.004 0.000 0.305 112 V C -0.578 175.444 176.094 -0.121 0.000 1.043 112 V CA -0.789 61.415 62.300 -0.160 0.000 0.888 112 V CB 1.722 33.276 31.823 -0.447 0.000 0.995 112 V HN 0.913 nan 8.190 nan 0.000 0.429 113 I N 5.363 125.832 120.570 -0.169 0.000 2.321 113 I HA 0.457 4.630 4.170 0.004 0.000 0.291 113 I C -0.600 175.456 176.117 -0.102 0.000 0.998 113 I CA -0.266 60.980 61.300 -0.089 0.000 1.227 113 I CB 1.346 39.298 38.000 -0.080 0.000 1.368 113 I HN 0.421 nan 8.210 nan 0.000 0.466 114 I N 6.561 127.140 120.570 0.015 0.000 2.355 114 I HA 0.287 4.460 4.170 0.004 0.000 0.288 114 I C -0.401 175.809 176.117 0.155 0.000 0.999 114 I CA -0.558 60.769 61.300 0.045 0.000 1.163 114 I CB 1.030 39.049 38.000 0.032 0.000 1.316 114 I HN 0.496 nan 8.210 nan 0.000 0.454 115 N N 7.108 125.856 118.700 0.080 0.000 2.408 115 N HA 0.409 5.151 4.740 0.004 0.000 0.280 115 N C -0.648 174.920 175.510 0.097 0.000 1.002 115 N CA -0.544 52.561 53.050 0.091 0.000 0.907 115 N CB 2.379 40.883 38.487 0.028 0.000 1.161 115 N HN 0.359 nan 8.380 nan 0.000 0.488 116 I N 3.523 124.174 120.570 0.135 0.000 2.301 116 I HA 0.281 4.453 4.170 0.004 0.000 0.292 116 I C 0.637 176.788 176.117 0.057 0.000 1.046 116 I CA -0.534 60.825 61.300 0.098 0.000 1.282 116 I CB -0.027 38.054 38.000 0.135 0.000 1.409 116 I HN 0.303 nan 8.210 nan 0.000 0.484 117 I N 6.399 126.991 120.570 0.036 0.000 2.322 117 I HA 0.455 4.628 4.170 0.004 0.000 0.292 117 I C 0.893 177.017 176.117 0.011 0.000 1.060 117 I CA 0.289 61.600 61.300 0.019 0.000 1.309 117 I CB 0.892 38.901 38.000 0.015 0.000 1.415 117 I HN 0.707 nan 8.210 nan 0.000 0.492 118 G N 2.583 111.388 108.800 0.008 0.000 3.021 118 G HA2 0.293 4.255 3.960 0.004 0.000 0.290 118 G HA3 0.293 4.255 3.960 0.004 0.000 0.290 118 G C 0.601 175.500 174.900 -0.002 0.000 1.291 118 G CA 0.200 45.301 45.100 0.002 0.000 0.834 118 G HN 0.482 nan 8.290 nan 0.000 0.564 119 S N -1.053 114.645 115.700 -0.004 0.000 2.387 119 S HA -0.037 4.435 4.470 0.004 0.000 0.230 119 S C 1.219 175.815 174.600 -0.007 0.000 1.035 119 S CA 2.000 60.197 58.200 -0.006 0.000 1.014 119 S CB -0.782 62.415 63.200 -0.006 0.000 0.836 119 S HN 1.519 nan 8.310 nan 0.000 0.466 120 T N -0.292 114.258 114.554 -0.008 0.000 2.876 120 T HA 0.497 4.849 4.350 0.004 0.000 0.289 120 T C -0.838 173.856 174.700 -0.010 0.000 1.014 120 T CA -1.080 61.013 62.100 -0.012 0.000 0.986 120 T CB 1.197 70.055 68.868 -0.017 0.000 1.021 120 T HN 0.312 nan 8.240 nan 0.000 0.458 121 N N 1.299 119.991 118.700 -0.013 0.000 2.525 121 N HA 0.364 5.106 4.740 0.004 0.000 0.271 121 N C -0.568 174.928 175.510 -0.024 0.000 1.194 121 N CA -0.753 52.292 53.050 -0.007 0.000 0.964 121 N CB 0.681 39.163 38.487 -0.008 0.000 1.126 121 N HN 0.357 nan 8.380 nan 0.000 0.452 122 R N 1.382 121.880 120.500 -0.003 0.000 2.246 122 R HA 0.164 4.507 4.340 0.004 0.000 0.332 122 R C -0.487 175.767 176.300 -0.077 0.000 0.974 122 R CA -0.340 55.723 56.100 -0.061 0.000 0.837 122 R CB 0.827 31.144 30.300 0.028 0.000 1.145 122 R HN 0.538 nan 8.270 nan 0.000 0.467 123 E N 3.887 123.953 120.200 -0.224 0.000 2.156 123 E HA 0.256 4.609 4.350 0.004 0.000 0.279 123 E C -1.103 175.294 176.600 -0.339 0.000 0.965 123 E CA -0.575 55.735 56.400 -0.149 0.000 0.789 123 E CB 0.667 30.307 29.700 -0.100 0.000 1.098 123 E HN 0.318 nan 8.360 nan 0.000 0.397 124 F N 3.567 123.528 119.950 0.018 0.000 2.402 124 F HA 0.271 4.801 4.527 0.004 0.000 0.355 124 F C 0.420 176.248 175.800 0.047 0.000 1.123 124 F CA -0.998 57.036 58.000 0.058 0.000 1.021 124 F CB 1.151 40.202 39.000 0.085 0.000 1.160 124 F HN 0.345 nan 8.300 nan 0.000 0.451 125 N N 3.348 122.148 118.700 0.167 0.000 2.439 125 N HA 0.471 5.214 4.740 0.004 0.000 0.249 125 N C -1.360 174.251 175.510 0.167 0.000 1.003 125 N CA -0.115 53.007 53.050 0.120 0.000 0.942 125 N CB 1.017 39.538 38.487 0.056 0.000 1.115 125 N HN 0.298 nan 8.380 nan 0.000 0.505 126 V N 2.839 122.856 119.914 0.171 0.000 2.680 126 V HA 0.458 4.581 4.120 0.004 0.000 0.309 126 V C 0.393 176.593 176.094 0.177 0.000 1.052 126 V CA -1.122 61.306 62.300 0.213 0.000 0.908 126 V CB 1.696 33.721 31.823 0.337 0.000 1.001 126 V HN 0.544 nan 8.190 nan 0.000 0.431 127 R N 3.123 123.715 120.500 0.154 0.000 2.449 127 R HA 0.119 4.461 4.340 0.004 0.000 0.296 127 R C 0.179 176.609 176.300 0.218 0.000 1.047 127 R CA 0.185 56.370 56.100 0.142 0.000 1.018 127 R CB 0.052 30.407 30.300 0.091 0.000 0.962 127 R HN 0.778 nan 8.270 nan 0.000 0.428 128 N N 4.143 122.979 118.700 0.227 0.000 2.475 128 N HA 0.070 4.813 4.740 0.004 0.000 0.267 128 N C -0.921 174.699 175.510 0.183 0.000 1.169 128 N CA 0.073 53.300 53.050 0.295 0.000 0.947 128 N CB 0.422 39.069 38.487 0.267 0.000 1.061 128 N HN 0.466 nan 8.380 nan 0.000 0.466 129 L N 2.068 123.394 121.223 0.172 0.000 2.357 129 L HA 0.368 4.711 4.340 0.004 0.000 0.273 129 L C 0.783 177.672 176.870 0.031 0.000 1.080 129 L CA -0.678 54.205 54.840 0.072 0.000 0.803 129 L CB 0.980 43.057 42.059 0.031 0.000 1.174 129 L HN 0.360 nan 8.230 nan 0.000 0.443 130 E N 1.754 121.958 120.200 0.007 0.000 2.227 130 E HA 0.382 4.735 4.350 0.004 0.000 0.282 130 E C -1.169 175.413 176.600 -0.030 0.000 1.015 130 E CA -0.466 55.925 56.400 -0.015 0.000 0.823 130 E CB 2.187 31.879 29.700 -0.013 0.000 1.081 130 E HN 0.231 nan 8.360 nan 0.000 0.396 131 V N 2.649 122.535 119.914 -0.047 0.000 2.487 131 V HA 0.145 4.268 4.120 0.004 0.000 0.298 131 V C 0.172 176.237 176.094 -0.049 0.000 1.028 131 V CA -0.820 61.442 62.300 -0.063 0.000 0.860 131 V CB 1.819 33.576 31.823 -0.110 0.000 0.991 131 V HN 0.626 nan 8.190 nan 0.000 0.427 132 S N 3.617 119.295 115.700 -0.038 0.000 2.558 132 S HA 0.111 4.583 4.470 0.004 0.000 0.288 132 S C 0.267 174.849 174.600 -0.031 0.000 1.318 132 S CA -0.231 57.953 58.200 -0.027 0.000 1.056 132 S CB 0.226 63.416 63.200 -0.016 0.000 0.853 132 S HN 0.731 nan 8.310 nan 0.000 0.505 133 E N 1.738 121.922 120.200 -0.027 0.000 2.343 133 E HA 0.208 4.561 4.350 0.004 0.000 0.269 133 E C -0.163 176.419 176.600 -0.030 0.000 1.047 133 E CA -0.441 55.941 56.400 -0.030 0.000 0.874 133 E CB 0.727 30.412 29.700 -0.025 0.000 1.033 133 E HN 0.363 nan 8.360 nan 0.000 0.409 134 Q N 1.448 121.222 119.800 -0.044 0.000 2.351 134 Q HA 0.143 4.486 4.340 0.004 0.000 0.273 134 Q C -1.093 174.866 176.000 -0.069 0.000 1.077 134 Q CA -0.639 55.127 55.803 -0.062 0.000 0.843 134 Q CB 1.504 30.181 28.738 -0.101 0.000 1.367 134 Q HN 0.484 nan 8.270 nan 0.000 0.449 135 E N 2.182 122.337 120.200 -0.074 0.000 2.344 135 E HA 0.260 4.613 4.350 0.004 0.000 0.270 135 E C -0.932 175.606 176.600 -0.104 0.000 1.021 135 E CA -0.070 56.290 56.400 -0.067 0.000 0.887 135 E CB 0.480 30.154 29.700 -0.045 0.000 0.997 135 E HN 0.573 nan 8.360 nan 0.000 0.429 136 I N 6.514 127.038 120.570 -0.078 0.000 2.406 136 I HA 0.271 4.444 4.170 0.004 0.000 0.290 136 I C -2.052 174.027 176.117 -0.064 0.000 0.999 136 I CA -2.255 58.996 61.300 -0.081 0.000 1.124 136 I CB 1.755 39.718 38.000 -0.060 0.000 1.289 136 I HN 0.526 nan 8.210 nan 0.000 0.441 137 P HA 0.099 nan 4.420 nan 0.000 0.269 137 P C -0.654 176.619 177.300 -0.045 0.000 1.209 137 P CA -0.408 62.659 63.100 -0.054 0.000 0.776 137 P CB 0.478 32.144 31.700 -0.056 0.000 0.876 138 E N 1.186 121.358 120.200 -0.046 0.000 2.415 138 E HA 0.011 4.364 4.350 0.004 0.000 0.263 138 E C 0.563 177.140 176.600 -0.039 0.000 0.995 138 E CA 0.440 56.812 56.400 -0.045 0.000 0.915 138 E CB 0.010 29.675 29.700 -0.058 0.000 0.951 138 E HN 0.328 nan 8.360 nan 0.000 0.449 139 I N 2.379 122.935 120.570 -0.023 0.000 3.035 139 I HA 0.000 4.173 4.170 0.004 0.000 0.271 139 I C 0.300 176.435 176.117 0.030 0.000 1.190 139 I CA 0.006 61.311 61.300 0.008 0.000 1.472 139 I CB -0.043 37.967 38.000 0.017 0.000 1.116 139 I HN 0.292 nan 8.210 nan 0.000 0.443 140 N N 3.875 122.566 118.700 -0.016 0.000 3.034 140 N HA 0.317 5.059 4.740 0.004 0.000 0.265 140 N C -0.369 175.065 175.510 -0.127 0.000 1.166 140 N CA -0.014 53.021 53.050 -0.024 0.000 1.081 140 N CB 0.414 38.878 38.487 -0.039 0.000 1.378 140 N HN 0.260 nan 8.380 nan 0.000 0.520 141 L N -1.220 119.827 121.223 -0.292 0.000 2.448 141 L HA 0.495 4.838 4.340 0.004 0.000 0.258 141 L C 0.448 176.966 176.870 -0.585 0.000 1.104 141 L CA -1.078 53.476 54.840 -0.477 0.000 0.800 141 L CB 0.605 42.314 42.059 -0.583 0.000 1.241 141 L HN 0.033 nan 8.230 nan 0.000 0.472 142 Q N 0.671 120.203 119.800 -0.446 0.000 2.323 142 Q HA 0.380 4.723 4.340 0.004 0.000 0.257 142 Q C -1.292 174.461 176.000 -0.411 0.000 1.022 142 Q CA -0.077 55.536 55.803 -0.316 0.000 0.919 142 Q CB 0.611 29.235 28.738 -0.189 0.000 1.220 142 Q HN 0.374 nan 8.270 nan 0.000 0.427 143 F N 0.616 120.504 119.950 -0.103 0.000 2.380 143 F HA 0.151 4.680 4.527 0.003 0.000 0.321 143 F C 1.317 177.011 175.800 -0.178 0.000 1.103 143 F CA -0.544 57.380 58.000 -0.127 0.000 1.067 143 F CB 0.874 39.800 39.000 -0.122 0.000 1.265 143 F HN 0.472 nan 8.300 nan 0.000 0.517 144 D N 0.563 120.943 120.400 -0.033 0.000 2.346 144 D HA 0.155 4.798 4.640 0.004 0.000 0.206 144 D C -0.136 175.985 176.300 -0.299 0.000 1.001 144 D CA 1.012 54.889 54.000 -0.204 0.000 0.871 144 D CB 0.876 41.532 40.800 -0.238 0.000 0.943 144 D HN 0.290 nan 8.370 nan 0.000 0.518 145 I N -0.393 120.006 120.570 -0.285 0.000 2.743 145 I HA 0.141 4.314 4.170 0.004 0.000 0.292 145 I C -1.684 174.323 176.117 -0.184 0.000 1.343 145 I CA -0.245 60.901 61.300 -0.256 0.000 1.038 145 I CB 2.179 39.968 38.000 -0.353 0.000 1.311 145 I HN -0.411 nan 8.210 nan 0.000 0.426 146 S N 5.647 121.302 115.700 -0.074 0.000 2.596 146 S HA 0.852 5.324 4.470 0.004 0.000 0.318 146 S C -0.716 173.881 174.600 -0.006 0.000 1.097 146 S CA -0.459 57.702 58.200 -0.065 0.000 1.080 146 S CB 1.510 64.668 63.200 -0.069 0.000 0.991 146 S HN 0.730 nan 8.310 nan 0.000 0.471 147 A N 3.148 125.975 122.820 0.011 0.000 2.318 147 A HA 0.718 5.040 4.320 0.004 0.000 0.317 147 A C -0.079 177.479 177.584 -0.043 0.000 1.159 147 A CA -0.618 51.432 52.037 0.023 0.000 0.799 147 A CB 0.729 19.784 19.000 0.091 0.000 1.194 147 A HN 0.551 nan 8.150 nan 0.000 0.479 148 T N 3.595 118.121 114.554 -0.047 0.000 2.744 148 T HA 0.574 4.927 4.350 0.004 0.000 0.291 148 T C 0.191 174.864 174.700 -0.044 0.000 0.957 148 T CA 0.103 62.160 62.100 -0.072 0.000 1.002 148 T CB -0.058 68.757 68.868 -0.090 0.000 0.919 148 T HN 0.689 nan 8.240 nan 0.000 0.468 149 I N -0.663 119.879 120.570 -0.048 0.000 3.239 149 I HA 0.758 4.931 4.170 0.004 0.000 0.314 149 I C 0.141 176.325 176.117 0.111 0.000 1.126 149 I CA -1.279 60.007 61.300 -0.024 0.000 0.973 149 I CB 1.822 39.608 38.000 -0.356 0.000 1.252 149 I HN 0.434 nan 8.210 nan 0.000 0.463 150 S N 1.174 116.942 115.700 0.114 0.000 2.552 150 S HA 0.050 4.522 4.470 0.004 0.000 0.289 150 S C 1.032 175.642 174.600 0.018 0.000 1.304 150 S CA 0.307 58.536 58.200 0.048 0.000 1.063 150 S CB 0.570 63.822 63.200 0.088 0.000 0.848 150 S HN 0.704 nan 8.310 nan 0.000 0.499 151 S N 2.918 118.610 115.700 -0.013 0.000 2.371 151 S HA -0.056 4.417 4.470 0.004 0.000 0.224 151 S C 1.232 175.914 174.600 0.137 0.000 1.029 151 S CA 1.195 59.450 58.200 0.092 0.000 0.978 151 S CB -0.479 62.771 63.200 0.083 0.000 0.833 151 S HN 0.841 nan 8.310 nan 0.000 0.466 152 D N 0.950 121.386 120.400 0.059 0.000 2.123 152 D HA -0.036 4.607 4.640 0.004 0.000 0.196 152 D C 2.039 178.407 176.300 0.114 0.000 0.992 152 D CA 1.292 55.331 54.000 0.065 0.000 0.833 152 D CB -0.880 39.934 40.800 0.024 0.000 0.954 152 D HN 0.469 nan 8.370 nan 0.000 0.455 153 G N -0.083 108.810 108.800 0.154 0.000 2.421 153 G HA2 -0.290 3.672 3.960 0.004 0.000 0.216 153 G HA3 -0.290 3.672 3.960 0.004 0.000 0.216 153 G C 1.524 176.594 174.900 0.283 0.000 1.171 153 G CA 0.544 45.819 45.100 0.292 0.000 0.775 153 G HN 0.267 nan 8.290 nan 0.000 0.543 154 F N 2.026 121.962 119.950 -0.023 0.000 2.046 154 F HA -0.109 4.419 4.527 0.003 0.000 0.297 154 F C 2.690 178.519 175.800 0.049 0.000 1.123 154 F CA 2.290 60.257 58.000 -0.054 0.000 1.199 154 F CB -0.318 38.617 39.000 -0.107 0.000 0.972 154 F HN 0.176 nan 8.300 nan 0.000 0.474 155 K N 0.292 120.745 120.400 0.089 0.000 2.034 155 K HA -0.205 4.118 4.320 0.004 0.000 0.214 155 K C 2.148 178.709 176.600 -0.066 0.000 1.051 155 K CA 2.306 58.582 56.287 -0.018 0.000 0.931 155 K CB -0.763 31.777 32.500 0.065 0.000 0.715 155 K HN 0.284 nan 8.250 nan 0.000 0.446 156 S N 0.085 115.790 115.700 0.008 0.000 2.359 156 S HA -0.142 4.330 4.470 0.004 0.000 0.224 156 S C 2.034 176.630 174.600 -0.006 0.000 1.035 156 S CA 1.189 59.397 58.200 0.014 0.000 1.018 156 S CB -0.535 62.698 63.200 0.055 0.000 0.876 156 S HN 0.574 nan 8.310 nan 0.000 0.448 157 A N 1.524 124.360 122.820 0.027 0.000 1.933 157 A HA -0.046 4.277 4.320 0.004 0.000 0.218 157 A C 2.008 179.532 177.584 -0.100 0.000 1.175 157 A CA 1.065 53.116 52.037 0.024 0.000 0.628 157 A CB -0.536 18.604 19.000 0.234 0.000 0.814 157 A HN 0.404 nan 8.150 nan 0.000 0.444 158 I N 0.224 120.638 120.570 -0.260 0.000 2.202 158 I HA -0.154 4.019 4.170 0.004 0.000 0.242 158 I C 2.605 178.646 176.117 -0.126 0.000 1.091 158 I CA 1.722 62.863 61.300 -0.266 0.000 1.368 158 I CB -1.491 36.235 38.000 -0.455 0.000 1.058 158 I HN 0.246 nan 8.210 nan 0.000 0.410 159 S N 0.595 116.234 115.700 -0.102 0.000 2.359 159 S HA -0.207 4.265 4.470 0.004 0.000 0.224 159 S C 1.828 176.405 174.600 -0.038 0.000 1.035 159 S CA 1.335 59.502 58.200 -0.056 0.000 1.018 159 S CB -0.315 62.859 63.200 -0.043 0.000 0.876 159 S HN 0.475 nan 8.310 nan 0.000 0.448 160 E N 0.495 120.674 120.200 -0.035 0.000 2.038 160 E HA -0.131 4.221 4.350 0.004 0.000 0.195 160 E C 2.108 178.695 176.600 -0.021 0.000 1.000 160 E CA 1.381 57.767 56.400 -0.024 0.000 0.803 160 E CB -0.270 29.418 29.700 -0.021 0.000 0.750 160 E HN 0.235 nan 8.360 nan 0.000 0.448 161 V N 0.882 120.780 119.914 -0.025 0.000 2.626 161 V HA -0.174 3.948 4.120 0.004 0.000 0.252 161 V C 2.033 178.121 176.094 -0.010 0.000 1.067 161 V CA 1.584 63.875 62.300 -0.015 0.000 1.081 161 V CB -0.099 31.716 31.823 -0.012 0.000 0.686 161 V HN 0.190 nan 8.190 nan 0.000 0.468 162 S N -0.012 115.678 115.700 -0.017 0.000 2.489 162 S HA -0.127 4.346 4.470 0.004 0.000 0.228 162 S C 2.095 176.692 174.600 -0.006 0.000 0.995 162 S CA 1.358 59.553 58.200 -0.008 0.000 0.934 162 S CB -0.247 62.944 63.200 -0.014 0.000 0.771 162 S HN 0.857 nan 8.310 nan 0.000 0.522 163 T N -1.230 113.319 114.554 -0.009 0.000 3.072 163 T HA 0.110 4.463 4.350 0.004 0.000 0.266 163 T C 1.289 175.987 174.700 -0.003 0.000 1.127 163 T CA 0.589 62.684 62.100 -0.007 0.000 1.107 163 T CB -0.068 68.794 68.868 -0.009 0.000 0.910 163 T HN 0.200 nan 8.240 nan 0.000 0.513 164 V N -0.630 119.284 119.914 -0.001 0.000 3.562 164 V HA 0.368 4.491 4.120 0.004 0.000 0.270 164 V C 0.767 176.864 176.094 0.006 0.000 1.418 164 V CA 0.572 62.873 62.300 0.001 0.000 1.033 164 V CB 1.056 32.880 31.823 0.000 0.000 0.820 164 V HN 0.629 nan 8.190 nan 0.000 0.441 165 T N -1.768 112.791 114.554 0.008 0.000 2.821 165 T HA 0.270 4.623 4.350 0.004 0.000 0.306 165 T C -0.413 174.299 174.700 0.021 0.000 1.313 165 T CA -0.034 62.074 62.100 0.014 0.000 1.012 165 T CB 2.108 70.986 68.868 0.016 0.000 1.298 165 T HN 0.183 nan 8.240 nan 0.000 0.502 166 D N 0.567 120.983 120.400 0.027 0.000 2.379 166 D HA 0.193 4.835 4.640 0.004 0.000 0.208 166 D C -0.124 176.208 176.300 0.054 0.000 1.065 166 D CA 0.027 54.052 54.000 0.042 0.000 0.848 166 D CB 0.244 41.070 40.800 0.044 0.000 0.949 166 D HN 0.267 nan 8.370 nan 0.000 0.509 167 N N 0.718 119.442 118.700 0.039 0.000 2.719 167 N HA 0.125 4.867 4.740 0.004 0.000 0.243 167 N C -1.044 174.490 175.510 0.041 0.000 1.104 167 N CA -0.137 52.935 53.050 0.036 0.000 0.981 167 N CB 1.428 39.925 38.487 0.016 0.000 1.290 167 N HN -0.068 nan 8.380 nan 0.000 0.513 168 V N 2.456 122.412 119.914 0.070 0.000 2.415 168 V HA 0.075 4.197 4.120 0.004 0.000 0.267 168 V C 0.578 176.721 176.094 0.082 0.000 1.042 168 V CA -0.426 61.920 62.300 0.077 0.000 1.000 168 V CB 0.373 32.256 31.823 0.101 0.000 1.015 168 V HN 0.219 nan 8.190 nan 0.000 0.478 169 V N 6.442 126.382 119.914 0.045 0.000 2.509 169 V HA 0.384 4.507 4.120 0.004 0.000 0.284 169 V C 0.091 176.197 176.094 0.020 0.000 1.047 169 V CA -0.361 61.955 62.300 0.027 0.000 0.952 169 V CB 1.720 33.557 31.823 0.022 0.000 0.988 169 V HN 0.584 nan 8.190 nan 0.000 0.469 170 V N 4.388 124.286 119.914 -0.027 0.000 2.444 170 V HA 0.477 4.599 4.120 0.004 0.000 0.294 170 V C -0.249 175.746 176.094 -0.165 0.000 1.022 170 V CA -0.577 61.598 62.300 -0.208 0.000 0.850 170 V CB 1.683 33.188 31.823 -0.530 0.000 0.992 170 V HN 0.948 nan 8.190 nan 0.000 0.426 171 E N 2.650 122.836 120.200 -0.023 0.000 2.199 171 E HA 0.668 5.021 4.350 0.004 0.000 0.265 171 E C -0.256 176.440 176.600 0.160 0.000 0.882 171 E CA -0.493 55.964 56.400 0.096 0.000 0.759 171 E CB 1.987 31.733 29.700 0.076 0.000 1.148 171 E HN 0.860 nan 8.360 nan 0.000 0.412 172 G N 3.601 112.546 108.800 0.242 0.000 2.416 172 G HA2 0.463 4.425 3.960 0.004 0.000 0.324 172 G HA3 0.463 4.425 3.960 0.004 0.000 0.324 172 G C -0.906 173.848 174.900 -0.242 0.000 1.194 172 G CA -0.246 44.974 45.100 0.200 0.000 0.922 172 G HN 0.522 nan 8.290 nan 0.000 0.467 173 H N 0.413 119.636 119.070 0.256 0.000 2.931 173 H HA 0.282 4.841 4.556 0.005 0.000 0.331 173 H C 0.599 175.890 175.328 -0.061 0.000 1.273 173 H CA -0.620 55.511 56.048 0.138 0.000 1.171 173 H CB 1.779 31.578 29.762 0.060 0.000 1.898 173 H HN 0.574 nan 8.280 nan 0.000 0.562 174 E N 0.446 120.423 120.200 -0.372 0.000 2.070 174 E HA -0.185 4.168 4.350 0.004 0.000 0.197 174 E C 0.572 177.061 176.600 -0.184 0.000 1.004 174 E CA 1.973 57.971 56.400 -0.671 0.000 0.805 174 E CB 0.106 29.366 29.700 -0.734 0.000 0.744 174 E HN 0.550 nan 8.360 nan 0.000 0.451 175 D N -0.665 119.696 120.400 -0.065 0.000 2.417 175 D HA 0.062 4.705 4.640 0.004 0.000 0.207 175 D C 0.392 176.740 176.300 0.080 0.000 1.075 175 D CA 0.037 54.038 54.000 0.002 0.000 0.851 175 D CB 0.226 41.015 40.800 -0.018 0.000 0.976 175 D HN -0.108 nan 8.370 nan 0.000 0.505 176 R N 0.089 120.678 120.500 0.148 0.000 2.686 176 R HA 0.615 4.957 4.340 0.004 0.000 0.283 176 R C -1.186 175.268 176.300 0.255 0.000 0.978 176 R CA -0.675 55.552 56.100 0.212 0.000 0.897 176 R CB 2.810 33.259 30.300 0.249 0.000 1.192 176 R HN 0.059 nan 8.270 nan 0.000 0.457 177 I N 3.560 124.298 120.570 0.280 0.000 2.441 177 I HA 0.473 4.645 4.170 0.004 0.000 0.295 177 I C -1.582 174.733 176.117 0.330 0.000 0.994 177 I CA -0.961 60.519 61.300 0.300 0.000 1.144 177 I CB 1.024 39.191 38.000 0.278 0.000 1.314 177 I HN 0.469 nan 8.210 nan 0.000 0.445 178 L N 7.950 129.322 121.223 0.248 0.000 2.365 178 L HA 0.553 4.896 4.340 0.004 0.000 0.273 178 L C -0.777 176.186 176.870 0.154 0.000 1.000 178 L CA -0.267 54.696 54.840 0.206 0.000 0.819 178 L CB 1.895 44.055 42.059 0.169 0.000 1.284 178 L HN 0.454 nan 8.230 nan 0.000 0.418 179 I N 2.931 123.600 120.570 0.165 0.000 2.382 179 I HA 0.422 4.594 4.170 0.004 0.000 0.286 179 I C -0.461 175.693 176.117 0.062 0.000 1.002 179 I CA -0.405 60.961 61.300 0.110 0.000 1.135 179 I CB 1.130 39.222 38.000 0.153 0.000 1.288 179 I HN 0.557 nan 8.210 nan 0.000 0.448 180 K N 4.806 125.232 120.400 0.044 0.000 2.375 180 K HA 0.844 5.166 4.320 0.004 0.000 0.249 180 K C -0.951 175.664 176.600 0.025 0.000 0.942 180 K CA -0.812 55.496 56.287 0.034 0.000 0.806 180 K CB 2.645 35.171 32.500 0.044 0.000 1.227 180 K HN 0.568 nan 8.250 nan 0.000 0.430 181 A N 2.197 125.027 122.820 0.018 0.000 2.304 181 A HA 0.462 4.785 4.320 0.004 0.000 0.323 181 A C -0.742 176.852 177.584 0.017 0.000 1.195 181 A CA -0.484 51.562 52.037 0.016 0.000 0.826 181 A CB 0.617 19.623 19.000 0.010 0.000 1.184 181 A HN 0.771 nan 8.150 nan 0.000 0.496 188 E N 3.170 123.366 120.200 -0.006 0.000 2.304 188 E HA 0.749 5.102 4.350 0.004 0.000 0.277 188 E C -2.171 174.408 176.600 -0.036 0.000 0.898 188 E CA -0.570 55.828 56.400 -0.002 0.000 0.764 188 E CB 2.545 32.251 29.700 0.009 0.000 1.216 188 E HN 0.485 nan 8.360 nan 0.000 0.419 189 V N 4.064 123.952 119.914 -0.043 0.000 2.376 189 V HA 0.332 4.455 4.120 0.004 0.000 0.287 189 V C -0.406 175.554 176.094 -0.224 0.000 1.015 189 V CA -0.735 61.469 62.300 -0.160 0.000 0.834 189 V CB 1.351 33.088 31.823 -0.144 0.000 1.001 189 V HN 0.718 nan 8.190 nan 0.000 0.428 190 E N 4.443 124.460 120.200 -0.305 0.000 2.133 190 E HA 0.599 4.952 4.350 0.004 0.000 0.274 190 E C -1.409 174.980 176.600 -0.351 0.000 0.930 190 E CA -0.431 55.864 56.400 -0.175 0.000 0.770 190 E CB 1.005 30.668 29.700 -0.062 0.000 1.104 190 E HN 0.485 nan 8.360 nan 0.000 0.403 198 L N 2.396 123.728 121.223 0.183 0.000 2.360 198 L HA 0.519 4.861 4.340 0.004 0.000 0.265 198 L C 1.600 178.504 176.870 0.057 0.000 1.066 198 L CA -0.401 54.516 54.840 0.129 0.000 0.929 198 L CB 1.133 43.273 42.059 0.136 0.000 1.306 198 L HN 0.201 nan 8.230 nan 0.000 0.434 199 Q N 1.364 121.173 119.800 0.014 0.000 2.170 199 Q HA -0.091 4.252 4.340 0.004 0.000 0.203 199 Q C -0.407 175.541 176.000 -0.085 0.000 0.976 199 Q CA 1.232 56.985 55.803 -0.083 0.000 0.858 199 Q CB 0.428 28.992 28.738 -0.290 0.000 0.907 199 Q HN 0.750 nan 8.270 nan 0.000 0.433 200 D N -1.459 118.907 120.400 -0.056 0.000 2.663 200 D HA 0.468 5.111 4.640 0.004 0.000 0.233 200 D C -2.036 174.261 176.300 -0.005 0.000 1.240 200 D CA -0.473 53.504 54.000 -0.039 0.000 0.774 200 D CB 1.221 41.981 40.800 -0.066 0.000 1.443 200 D HN 0.085 nan 8.370 nan 0.000 0.441 201 L N 1.306 122.538 121.223 0.015 0.000 2.482 201 L HA 0.543 4.885 4.340 0.004 0.000 0.263 201 L C -1.432 175.473 176.870 0.059 0.000 0.957 201 L CA -0.321 54.545 54.840 0.044 0.000 0.836 201 L CB 1.953 44.054 42.059 0.069 0.000 1.324 201 L HN 0.364 nan 8.230 nan 0.000 0.406 202 E N 4.164 124.404 120.200 0.067 0.000 2.185 202 E HA 0.340 4.693 4.350 0.004 0.000 0.261 202 E C -1.799 174.871 176.600 0.117 0.000 0.879 202 E CA -0.467 55.978 56.400 0.074 0.000 0.756 202 E CB 2.494 32.208 29.700 0.023 0.000 1.152 202 E HN 0.343 nan 8.360 nan 0.000 0.416 203 F N 2.099 122.036 119.950 -0.023 0.000 2.495 203 F HA 0.346 4.875 4.527 0.004 0.000 0.327 203 F C 0.658 176.442 175.800 -0.026 0.000 1.103 203 F CA -0.217 57.767 58.000 -0.027 0.000 0.949 203 F CB 1.893 40.891 39.000 -0.003 0.000 1.142 203 F HN 0.417 nan 8.300 nan 0.000 0.457 204 S N 4.052 119.263 115.700 -0.816 0.000 3.056 204 S HA 0.358 4.830 4.470 0.004 0.000 0.255 204 S C -0.297 173.766 174.600 -0.896 0.000 1.079 204 S CA -0.049 57.782 58.200 -0.616 0.000 0.810 204 S CB 0.030 63.029 63.200 -0.335 0.000 0.810 204 S HN 0.638 nan 8.310 nan 0.000 0.477 205 K N 1.281 121.016 120.400 -1.107 0.000 2.542 205 K HA 0.305 4.628 4.320 0.004 0.000 0.259 205 K C -1.733 174.571 176.600 -0.494 0.000 0.932 205 K CA -0.401 55.492 56.287 -0.656 0.000 0.820 205 K CB 1.961 34.278 32.500 -0.304 0.000 1.345 205 K HN 0.222 nan 8.250 nan 0.000 0.432 206 E N 1.213 121.425 120.200 0.021 0.000 2.376 206 E HA 0.121 4.473 4.350 0.004 0.000 0.266 206 E C -0.866 175.762 176.600 0.046 0.000 1.009 206 E CA 0.310 56.855 56.400 0.242 0.000 0.902 206 E CB 1.113 31.062 29.700 0.415 0.000 0.972 206 E HN 0.349 nan 8.360 nan 0.000 0.439 207 S N 2.839 118.535 115.700 -0.008 0.000 2.568 207 S HA 0.540 5.012 4.470 0.004 0.000 0.293 207 S C -0.703 174.015 174.600 0.197 0.000 1.089 207 S CA -0.871 57.341 58.200 0.021 0.000 0.945 207 S CB 1.871 64.936 63.200 -0.225 0.000 1.077 207 S HN 0.375 nan 8.310 nan 0.000 0.485 208 K N 1.585 122.122 120.400 0.228 0.000 2.553 208 K HA 0.545 4.867 4.320 0.004 0.000 0.250 208 K C -1.748 174.962 176.600 0.184 0.000 0.953 208 K CA -0.468 55.952 56.287 0.221 0.000 0.800 208 K CB 1.094 33.669 32.500 0.127 0.000 1.243 208 K HN 0.607 nan 8.250 nan 0.000 0.435 209 N N 0.480 119.269 118.700 0.148 0.000 2.927 209 N HA 0.395 5.137 4.740 0.004 0.000 0.248 209 N C -1.990 173.382 175.510 -0.230 0.000 1.443 209 N CA -0.408 52.613 53.050 -0.049 0.000 0.870 209 N CB 2.276 40.760 38.487 -0.005 0.000 1.444 209 N HN 0.601 nan 8.380 nan 0.000 0.519 210 S N 0.047 115.463 115.700 -0.474 0.000 2.568 210 S HA 0.839 5.311 4.470 0.004 0.000 0.293 210 S C -1.565 172.633 174.600 -0.670 0.000 1.089 210 S CA -0.488 57.482 58.200 -0.383 0.000 0.945 210 S CB 1.601 64.712 63.200 -0.149 0.000 1.077 210 S HN 0.453 nan 8.310 nan 0.000 0.485 211 Y N -0.007 120.313 120.300 0.034 0.000 2.544 211 Y HA 0.556 5.108 4.550 0.003 0.000 0.342 211 Y C 0.271 176.221 175.900 0.084 0.000 1.062 211 Y CA -0.951 57.184 58.100 0.057 0.000 1.023 211 Y CB 2.059 40.556 38.460 0.062 0.000 1.308 211 Y HN 0.862 nan 8.280 nan 0.000 0.457 212 S N 1.412 117.276 115.700 0.272 0.000 2.516 212 S HA 0.327 4.799 4.470 0.004 0.000 0.282 212 S C 1.073 175.815 174.600 0.237 0.000 1.286 212 S CA 0.112 58.458 58.200 0.242 0.000 1.066 212 S CB 0.960 64.354 63.200 0.323 0.000 0.884 212 S HN 0.906 nan 8.310 nan 0.000 0.491 213 A N 4.463 127.373 122.820 0.151 0.000 1.933 213 A HA -0.037 4.285 4.320 0.004 0.000 0.218 213 A C 2.005 179.643 177.584 0.089 0.000 1.175 213 A CA 1.641 53.739 52.037 0.103 0.000 0.628 213 A CB -0.856 18.177 19.000 0.055 0.000 0.814 213 A HN 0.966 nan 8.150 nan 0.000 0.444 214 E N -1.344 118.901 120.200 0.075 0.000 2.049 214 E HA -0.241 4.112 4.350 0.004 0.000 0.198 214 E C 1.762 178.346 176.600 -0.028 0.000 1.007 214 E CA 1.893 58.288 56.400 -0.009 0.000 0.809 214 E CB -0.319 29.343 29.700 -0.065 0.000 0.749 214 E HN 0.807 nan 8.360 nan 0.000 0.450 215 Y N 0.203 120.572 120.300 0.115 0.000 2.263 215 Y HA -0.122 4.430 4.550 0.003 0.000 0.292 215 Y C 2.078 178.089 175.900 0.186 0.000 1.130 215 Y CA 0.735 58.937 58.100 0.171 0.000 1.179 215 Y CB 0.093 38.683 38.460 0.217 0.000 0.998 215 Y HN 0.014 nan 8.280 nan 0.000 0.532 216 L N -0.455 120.953 121.223 0.308 0.000 2.056 216 L HA -0.230 4.113 4.340 0.004 0.000 0.207 216 L C 2.043 178.966 176.870 0.089 0.000 1.078 216 L CA 1.768 56.739 54.840 0.220 0.000 0.749 216 L CB -0.494 41.680 42.059 0.192 0.000 0.901 216 L HN 0.181 nan 8.230 nan 0.000 0.433 217 D N -0.053 120.378 120.400 0.051 0.000 2.158 217 D HA -0.251 4.392 4.640 0.004 0.000 0.197 217 D C 1.647 177.933 176.300 -0.023 0.000 0.995 217 D CA 1.295 55.296 54.000 0.001 0.000 0.846 217 D CB 0.119 40.912 40.800 -0.012 0.000 0.941 217 D HN 0.220 nan 8.370 nan 0.000 0.456 218 D N -0.405 119.982 120.400 -0.023 0.000 2.158 218 D HA -0.150 4.492 4.640 0.004 0.000 0.197 218 D C 1.890 178.131 176.300 -0.099 0.000 0.995 218 D CA 1.598 55.568 54.000 -0.049 0.000 0.846 218 D CB -0.113 40.681 40.800 -0.010 0.000 0.941 218 D HN 0.397 nan 8.370 nan 0.000 0.456 219 V N -1.826 117.992 119.914 -0.159 0.000 3.376 219 V HA 0.216 4.338 4.120 0.004 0.000 0.313 219 V C 1.825 177.833 176.094 -0.142 0.000 1.393 219 V CA -0.058 62.092 62.300 -0.251 0.000 1.125 219 V CB -0.494 30.959 31.823 -0.616 0.000 1.037 219 V HN 0.048 nan 8.190 nan 0.000 0.440 220 L N 1.667 122.850 121.223 -0.066 0.000 2.261 220 L HA -0.126 4.217 4.340 0.004 0.000 0.216 220 L C 2.867 179.690 176.870 -0.078 0.000 1.114 220 L CA 1.916 56.740 54.840 -0.027 0.000 0.777 220 L CB -0.560 41.488 42.059 -0.018 0.000 0.910 220 L HN 0.710 nan 8.230 nan 0.000 0.440 221 S N -0.261 115.370 115.700 -0.115 0.000 2.447 221 S HA -0.098 4.375 4.470 0.004 0.000 0.233 221 S C 1.821 176.284 174.600 -0.228 0.000 1.006 221 S CA 0.582 58.701 58.200 -0.136 0.000 0.957 221 S CB -0.454 62.680 63.200 -0.110 0.000 0.773 221 S HN 0.430 nan 8.310 nan 0.000 0.507 222 L N 2.126 123.141 121.223 -0.347 0.000 2.275 222 L HA -0.041 4.301 4.340 0.004 0.000 0.215 222 L C 2.950 179.272 176.870 -0.915 0.000 1.119 222 L CA 1.402 55.831 54.840 -0.685 0.000 0.790 222 L CB -1.231 40.286 42.059 -0.902 0.000 0.919 222 L HN 0.588 nan 8.230 nan 0.000 0.443 223 T N -3.631 110.649 114.554 -0.457 0.000 3.051 223 T HA -0.134 4.219 4.350 0.004 0.000 0.269 223 T C 1.644 176.265 174.700 -0.132 0.000 1.127 223 T CA 0.647 62.656 62.100 -0.152 0.000 1.107 223 T CB -0.147 68.782 68.868 0.101 0.000 0.898 223 T HN 0.297 nan 8.240 nan 0.000 0.517 224 K N 0.491 120.781 120.400 -0.184 0.000 2.432 224 K HA 0.258 4.580 4.320 0.004 0.000 0.196 224 K C 1.856 178.377 176.600 -0.131 0.000 1.038 224 K CA 0.347 56.559 56.287 -0.126 0.000 0.986 224 K CB -0.154 32.279 32.500 -0.111 0.000 0.782 224 K HN 0.399 nan 8.250 nan 0.000 0.485 225 L N 0.604 121.708 121.223 -0.199 0.000 2.240 225 L HA -0.043 4.299 4.340 0.004 0.000 0.211 225 L C 0.991 177.815 176.870 -0.076 0.000 1.106 225 L CA 0.308 55.055 54.840 -0.156 0.000 0.793 225 L CB -0.056 41.860 42.059 -0.238 0.000 0.927 225 L HN 0.080 nan 8.230 nan 0.000 0.446 226 S N -3.384 112.296 115.700 -0.033 0.000 2.607 226 S HA 0.294 4.766 4.470 0.004 0.000 0.273 226 S C -0.100 174.478 174.600 -0.037 0.000 1.148 226 S CA -0.874 57.326 58.200 0.000 0.000 0.833 226 S CB 1.741 64.971 63.200 0.050 0.000 1.130 226 S HN -0.119 nan 8.310 nan 0.000 0.470 227 D N 0.066 120.405 120.400 -0.102 0.000 2.117 227 D HA 0.102 4.744 4.640 0.004 0.000 0.197 227 D C -0.284 175.719 176.300 -0.495 0.000 0.987 227 D CA 1.859 55.651 54.000 -0.347 0.000 0.829 227 D CB -0.172 40.337 40.800 -0.484 0.000 0.961 227 D HN 0.605 nan 8.370 nan 0.000 0.460 228 Y N -1.194 119.099 120.300 -0.011 0.000 2.485 228 Y HA 0.475 5.028 4.550 0.004 0.000 0.345 228 Y C -0.197 175.625 175.900 -0.130 0.000 0.998 228 Y CA -1.177 56.891 58.100 -0.055 0.000 1.059 228 Y CB 2.267 40.691 38.460 -0.060 0.000 1.234 228 Y HN -0.375 nan 8.280 nan 0.000 0.461 229 V N 3.439 123.307 119.914 -0.075 0.000 2.495 229 V HA 0.432 4.555 4.120 0.004 0.000 0.298 229 V C -0.862 175.024 176.094 -0.348 0.000 1.031 229 V CA -0.997 61.050 62.300 -0.422 0.000 0.871 229 V CB 1.462 32.873 31.823 -0.687 0.000 0.988 229 V HN 0.773 nan 8.190 nan 0.000 0.432 230 K N 6.596 126.795 120.400 -0.335 0.000 2.285 230 K HA 0.507 4.830 4.320 0.004 0.000 0.286 230 K C -0.885 175.537 176.600 -0.296 0.000 1.072 230 K CA -0.360 55.810 56.287 -0.194 0.000 0.913 230 K CB 0.615 33.122 32.500 0.012 0.000 1.067 230 K HN 0.716 nan 8.250 nan 0.000 0.479 231 I N 3.320 123.734 120.570 -0.260 0.000 2.330 231 I HA 0.154 4.327 4.170 0.004 0.000 0.289 231 I C -0.498 175.526 176.117 -0.156 0.000 1.001 231 I CA -0.387 60.761 61.300 -0.254 0.000 1.193 231 I CB 1.871 39.745 38.000 -0.211 0.000 1.345 231 I HN 0.504 nan 8.210 nan 0.000 0.461 232 S N 6.562 122.071 115.700 -0.319 0.000 2.513 232 S HA 0.842 5.314 4.470 0.004 0.000 0.299 232 S C -0.626 173.756 174.600 -0.362 0.000 1.087 232 S CA -0.611 57.282 58.200 -0.511 0.000 1.012 232 S CB 1.750 64.241 63.200 -1.182 0.000 1.044 232 S HN 0.568 nan 8.310 nan 0.000 0.485 233 F N -1.055 118.746 119.950 -0.250 0.000 3.169 233 F HA 0.937 5.466 4.527 0.004 0.000 0.325 233 F C -0.286 175.662 175.800 0.246 0.000 1.175 233 F CA -0.734 57.318 58.000 0.086 0.000 0.887 233 F CB 0.834 39.880 39.000 0.076 0.000 1.457 233 F HN 0.891 nan 8.300 nan 0.000 0.496 234 G N 0.183 109.148 108.800 0.276 0.000 2.368 234 G HA2 0.276 4.238 3.960 0.004 0.000 0.293 234 G HA3 0.276 4.238 3.960 0.004 0.000 0.293 234 G C -2.297 172.713 174.900 0.184 0.000 1.467 234 G CA -1.320 43.810 45.100 0.050 0.000 0.804 234 G HN 0.739 nan 8.290 nan 0.000 0.535 235 N N 0.917 119.668 118.700 0.085 0.000 2.365 235 N HA 0.048 4.790 4.740 0.004 0.000 0.265 235 N C 0.839 176.383 175.510 0.058 0.000 1.288 235 N CA 0.951 54.044 53.050 0.072 0.000 0.869 235 N CB 0.648 39.153 38.487 0.029 0.000 1.071 235 N HN 0.784 nan 8.380 nan 0.000 0.480 236 Q N -1.195 118.637 119.800 0.053 0.000 2.468 236 Q HA -0.248 4.094 4.340 0.004 0.000 0.256 236 Q C -0.743 175.292 176.000 0.058 0.000 0.984 236 Q CA 1.331 57.154 55.803 0.034 0.000 1.110 236 Q CB -0.697 28.046 28.738 0.009 0.000 1.527 236 Q HN 0.595 nan 8.270 nan 0.000 0.535 237 K N 0.469 120.947 120.400 0.130 0.000 2.267 237 K HA 0.552 4.874 4.320 0.004 0.000 0.246 237 K C -2.484 174.308 176.600 0.320 0.000 0.954 237 K CA -2.070 54.315 56.287 0.163 0.000 0.824 237 K CB 1.764 34.350 32.500 0.144 0.000 1.167 237 K HN -0.178 nan 8.250 nan 0.000 0.431 238 P HA 0.064 nan 4.420 nan 0.000 0.272 238 P C -0.721 176.771 177.300 0.320 0.000 1.240 238 P CA -0.605 62.695 63.100 0.332 0.000 0.791 238 P CB 0.506 32.306 31.700 0.166 0.000 0.978 239 L N 1.139 122.313 121.223 -0.081 0.000 2.265 239 L HA 0.296 4.639 4.340 0.004 0.000 0.288 239 L C 0.156 176.877 176.870 -0.247 0.000 1.058 239 L CA 0.030 54.625 54.840 -0.407 0.000 0.809 239 L CB 0.226 41.593 42.059 -1.153 0.000 1.179 239 L HN 0.308 nan 8.230 nan 0.000 0.429 240 Q N 5.029 124.652 119.800 -0.295 0.000 2.271 240 Q HA 0.538 4.880 4.340 0.004 0.000 0.258 240 Q C -1.667 174.173 176.000 -0.267 0.000 0.936 240 Q CA -0.667 54.973 55.803 -0.271 0.000 0.909 240 Q CB 1.264 29.762 28.738 -0.400 0.000 1.253 240 Q HN 0.721 nan 8.270 nan 0.000 0.440 241 L N 4.239 125.376 121.223 -0.142 0.000 2.313 241 L HA 0.546 4.888 4.340 0.004 0.000 0.283 241 L C -0.893 175.851 176.870 -0.210 0.000 1.013 241 L CA -0.819 53.854 54.840 -0.279 0.000 0.816 241 L CB 1.136 43.069 42.059 -0.209 0.000 1.236 241 L HN 0.579 nan 8.230 nan 0.000 0.419 242 F N 3.942 123.539 119.950 -0.588 0.000 2.477 242 F HA 0.572 5.101 4.527 0.003 0.000 0.335 242 F C -1.291 174.159 175.800 -0.582 0.000 1.130 242 F CA -1.102 56.656 58.000 -0.404 0.000 0.948 242 F CB 1.141 40.000 39.000 -0.234 0.000 1.154 242 F HN 0.126 nan 8.300 nan 0.000 0.439 243 F N 5.061 124.589 119.950 -0.703 0.000 2.347 243 F HA 0.310 4.840 4.527 0.004 0.000 0.366 243 F C 0.175 175.443 175.800 -0.887 0.000 1.107 243 F CA -0.841 56.783 58.000 -0.628 0.000 1.058 243 F CB 0.736 39.554 39.000 -0.304 0.000 1.236 243 F HN 0.404 nan 8.300 nan 0.000 0.456 244 N N 4.725 122.977 118.700 -0.746 0.000 2.406 244 N HA 0.338 5.080 4.740 0.004 0.000 0.251 244 N C -0.678 174.749 175.510 -0.139 0.000 1.069 244 N CA -0.023 52.768 53.050 -0.432 0.000 0.947 244 N CB 0.570 38.916 38.487 -0.235 0.000 1.111 244 N HN 0.556 nan 8.380 nan 0.000 0.497 245 M N 1.397 120.950 119.600 -0.079 0.000 2.371 245 M HA 0.222 4.704 4.480 0.004 0.000 0.301 245 M C 1.433 177.726 176.300 -0.012 0.000 1.173 245 M CA -0.473 54.806 55.300 -0.034 0.000 1.020 245 M CB 0.958 33.540 32.600 -0.030 0.000 1.490 245 M HN 0.459 nan 8.290 nan 0.000 0.485 246 E N 0.657 120.852 120.200 -0.008 0.000 2.409 246 E HA -0.091 4.262 4.350 0.004 0.000 0.198 246 E C 1.357 177.957 176.600 0.001 0.000 1.024 246 E CA 0.758 57.158 56.400 0.000 0.000 0.861 246 E CB -0.051 29.647 29.700 -0.004 0.000 0.788 246 E HN 0.942 nan 8.360 nan 0.000 0.521 247 G N -0.847 107.950 108.800 -0.004 0.000 3.126 247 G HA2 0.230 4.193 3.960 0.004 0.000 0.224 247 G HA3 0.230 4.193 3.960 0.004 0.000 0.224 247 G C 0.958 175.860 174.900 0.004 0.000 1.142 247 G CA 0.205 45.302 45.100 -0.005 0.000 0.759 247 G HN 0.342 nan 8.290 nan 0.000 0.550 248 G N -0.959 107.849 108.800 0.014 0.000 2.179 248 G HA2 -0.013 3.949 3.960 0.004 0.000 0.220 248 G HA3 -0.013 3.949 3.960 0.004 0.000 0.220 248 G C 0.803 175.726 174.900 0.038 0.000 0.990 248 G CA 0.132 45.250 45.100 0.031 0.000 0.646 248 G HN 1.067 nan 8.290 nan 0.000 0.517 249 G N 0.148 108.957 108.800 0.015 0.000 2.491 249 G HA2 0.468 4.430 3.960 0.004 0.000 0.238 249 G HA3 0.468 4.430 3.960 0.004 0.000 0.238 249 G C -0.201 174.723 174.900 0.040 0.000 1.277 249 G CA 0.188 45.299 45.100 0.018 0.000 0.851 249 G HN 0.307 nan 8.290 nan 0.000 0.573 250 K N 0.978 121.427 120.400 0.082 0.000 2.471 250 K HA 0.451 4.773 4.320 0.004 0.000 0.252 250 K C -1.099 175.593 176.600 0.154 0.000 0.938 250 K CA -0.761 55.618 56.287 0.154 0.000 0.796 250 K CB 2.206 34.925 32.500 0.365 0.000 1.161 250 K HN 0.221 nan 8.250 nan 0.000 0.425 251 V N 2.339 122.334 119.914 0.134 0.000 2.448 251 V HA 0.499 4.621 4.120 0.004 0.000 0.295 251 V C -0.307 175.997 176.094 0.349 0.000 1.025 251 V CA -0.583 61.840 62.300 0.204 0.000 0.859 251 V CB 1.894 33.795 31.823 0.130 0.000 0.988 251 V HN 0.752 nan 8.190 nan 0.000 0.431 252 T N 4.447 119.204 114.554 0.338 0.000 2.841 252 T HA 0.591 4.943 4.350 0.004 0.000 0.283 252 T C -1.425 173.470 174.700 0.326 0.000 1.000 252 T CA -0.430 61.875 62.100 0.342 0.000 0.977 252 T CB 1.525 70.549 68.868 0.260 0.000 0.979 252 T HN 0.534 nan 8.240 nan 0.000 0.446 253 Y N 2.757 123.142 120.300 0.142 0.000 2.361 253 Y HA 0.705 5.256 4.550 0.002 0.000 0.337 253 Y C -1.750 174.182 175.900 0.054 0.000 0.965 253 Y CA -1.674 56.493 58.100 0.111 0.000 1.091 253 Y CB 1.145 39.700 38.460 0.158 0.000 1.182 253 Y HN 0.574 nan 8.280 nan 0.000 0.450 254 L N 7.145 128.087 121.223 -0.468 0.000 2.341 254 L HA 0.701 5.043 4.340 0.004 0.000 0.278 254 L C -2.069 174.441 176.870 -0.599 0.000 1.005 254 L CA -0.791 53.819 54.840 -0.384 0.000 0.818 254 L CB 1.613 43.588 42.059 -0.141 0.000 1.259 254 L HN 0.673 nan 8.230 nan 0.000 0.418 255 L N 4.973 125.950 121.223 -0.411 0.000 2.406 255 L HA 0.848 5.190 4.340 0.004 0.000 0.272 255 L C -0.274 176.566 176.870 -0.050 0.000 0.980 255 L CA -0.293 54.363 54.840 -0.306 0.000 0.831 255 L CB 1.527 43.453 42.059 -0.222 0.000 1.253 255 L HN 0.751 nan 8.230 nan 0.000 0.406 256 A N 6.180 128.974 122.820 -0.044 0.000 2.406 256 A HA 0.625 4.947 4.320 0.004 0.000 0.243 256 A C -2.363 175.343 177.584 0.202 0.000 1.082 256 A CA -0.821 51.254 52.037 0.063 0.000 0.786 256 A CB -0.751 18.238 19.000 -0.018 0.000 1.029 256 A HN 0.651 nan 8.150 nan 0.000 0.495 257 P HA 0.117 nan 4.420 nan 0.000 0.270 257 P C 0.445 177.713 177.300 -0.053 0.000 1.223 257 P CA -0.202 62.860 63.100 -0.063 0.000 0.785 257 P CB 0.631 32.259 31.700 -0.120 0.000 0.923 258 K N 1.110 121.439 120.400 -0.118 0.000 2.168 258 K HA 0.087 4.409 4.320 0.004 0.000 0.201 258 K C 0.076 176.644 176.600 -0.052 0.000 1.049 258 K CA 0.462 56.727 56.287 -0.037 0.000 0.974 258 K CB 0.065 32.562 32.500 -0.005 0.000 0.792 258 K HN 0.245 nan 8.250 nan 0.000 0.463 259 V N 0.000 119.855 119.914 -0.099 0.000 2.409 259 V HA 0.000 4.123 4.120 0.004 0.000 0.244 259 V CA 0.000 62.258 62.300 -0.070 0.000 1.235 259 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 259 V HN 0.000 nan 8.190 nan 0.000 0.556