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 1sb7_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXIEFDNLTY LHGKPQGTGL LKANPEDFVV VEDLGFEPDG EGEHILVRIL DATA SEQUENCE KNGCNTRFVA DALAKFLKIH AREVSFAGQK DKHAVTEQWL CARVPGKEXP DATA SEQUENCE DLSAFQLEGC QVLEYARHKR KLRLGALKGN AFTLVLREVS NRDDVEQRLI DATA SEQUENCE DICVKGVPNY FGAQRFGIGG SNLQGAQRWA QTNTPVRDRN KRSFWLSAAR DATA SEQUENCE SALFNQIVAE RLKKADVNQV VDGDALQLAG RGSWFVATTE ELAELQRRVN DATA SEQUENCE DKELXITAAL PGSGEWGTQR EALAFEQAAV AAETELQALL VREKVEAARR DATA SEQUENCE AXLLYPQQLS WNWWDDVTVE IRFWLPAGSF ATSVVRELIN TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.291 175.328 -0.062 0.000 0.993 0 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 0 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 3 E N 3.816 123.935 120.200 -0.135 0.000 2.366 3 E HA 0.166 4.523 4.350 0.012 0.000 0.266 3 E C 0.417 176.929 176.600 -0.146 0.000 1.051 3 E CA -0.276 56.052 56.400 -0.120 0.000 0.884 3 E CB 1.385 31.042 29.700 -0.071 0.000 1.006 3 E HN 0.482 nan 8.360 nan 0.000 0.417 4 F N 3.050 122.852 119.950 -0.247 0.000 2.063 4 F HA -0.324 4.210 4.527 0.011 0.000 0.298 4 F C 1.610 177.275 175.800 -0.225 0.000 1.105 4 F CA 2.077 59.921 58.000 -0.259 0.000 1.215 4 F CB 0.130 39.016 39.000 -0.190 0.000 0.972 4 F HN 0.534 nan 8.300 nan 0.000 0.483 5 D N -0.505 119.915 120.400 0.034 0.000 2.351 5 D HA -0.170 4.477 4.640 0.012 0.000 0.216 5 D C 1.413 177.657 176.300 -0.094 0.000 0.968 5 D CA 1.026 55.024 54.000 -0.003 0.000 0.899 5 D CB -0.528 40.325 40.800 0.089 0.000 0.907 5 D HN 0.352 nan 8.370 nan 0.000 0.514 6 N N -0.209 118.401 118.700 -0.150 0.000 2.236 6 N HA 0.039 4.787 4.740 0.012 0.000 0.196 6 N C -0.099 175.285 175.510 -0.210 0.000 1.114 6 N CA -0.082 52.896 53.050 -0.120 0.000 0.859 6 N CB 0.200 38.637 38.487 -0.084 0.000 0.982 6 N HN 0.016 nan 8.380 nan 0.000 0.493 7 L N 1.401 122.373 121.223 -0.420 0.000 2.490 7 L HA 0.093 4.440 4.340 0.012 0.000 0.274 7 L C 0.482 177.129 176.870 -0.372 0.000 1.201 7 L CA -0.130 54.397 54.840 -0.522 0.000 0.869 7 L CB 0.312 41.712 42.059 -1.097 0.000 1.123 7 L HN 0.120 nan 8.230 nan 0.000 0.484 8 T N 1.944 116.413 114.554 -0.142 0.000 2.939 8 T HA 0.034 4.391 4.350 0.012 0.000 0.319 8 T C -0.383 174.298 174.700 -0.032 0.000 1.082 8 T CA 0.239 62.329 62.100 -0.017 0.000 1.133 8 T CB 0.014 68.897 68.868 0.025 0.000 1.019 8 T HN 0.158 nan 8.240 nan 0.000 0.548 9 Y N 1.176 121.481 120.300 0.010 0.000 2.361 9 Y HA 0.358 4.916 4.550 0.013 0.000 0.332 9 Y C 0.847 176.710 175.900 -0.063 0.000 1.101 9 Y CA -1.004 57.100 58.100 0.006 0.000 1.137 9 Y CB 1.227 39.693 38.460 0.010 0.000 1.207 9 Y HN 0.436 nan 8.280 nan 0.000 0.463 10 L N 1.881 123.109 121.223 0.008 0.000 2.095 10 L HA -0.084 4.263 4.340 0.012 0.000 0.204 10 L C 1.420 178.105 176.870 -0.309 0.000 1.080 10 L CA 1.987 56.688 54.840 -0.232 0.000 0.759 10 L CB -0.385 41.414 42.059 -0.433 0.000 0.914 10 L HN 0.678 nan 8.230 nan 0.000 0.439 11 H N -0.185 118.934 119.070 0.082 0.000 2.505 11 H HA 0.477 5.040 4.556 0.012 0.000 0.289 11 H C 0.817 176.152 175.328 0.011 0.000 1.052 11 H CA 0.410 56.481 56.048 0.037 0.000 1.156 11 H CB -0.414 29.361 29.762 0.021 0.000 1.507 11 H HN 0.355 nan 8.280 nan 0.000 0.548 12 G N 1.770 110.631 108.800 0.101 0.000 2.731 12 G HA2 -0.259 3.708 3.960 0.012 0.000 0.686 12 G HA3 -0.259 3.708 3.960 0.012 0.000 0.686 12 G C -0.326 174.402 174.900 -0.288 0.000 1.395 12 G CA -0.501 44.587 45.100 -0.019 0.000 0.870 12 G HN 0.388 nan 8.290 nan 0.000 0.591 13 K N 1.700 121.722 120.400 -0.630 0.000 2.484 13 K HA 0.299 4.627 4.320 0.012 0.000 0.280 13 K C -1.712 174.598 176.600 -0.484 0.000 1.013 13 K CA -0.711 54.910 56.287 -1.110 0.000 1.029 13 K CB 0.201 32.244 32.500 -0.760 0.000 0.902 13 K HN 0.281 nan 8.250 nan 0.000 0.481 14 P HA -0.064 nan 4.420 nan 0.000 0.268 14 P C -0.974 176.257 177.300 -0.116 0.000 1.208 14 P CA 0.280 63.285 63.100 -0.158 0.000 0.777 14 P CB 0.434 32.084 31.700 -0.083 0.000 0.875 15 Q N 1.067 120.825 119.800 -0.070 0.000 2.465 15 Q HA 0.477 4.824 4.340 0.012 0.000 0.361 15 Q C 0.287 176.271 176.000 -0.026 0.000 0.957 15 Q CA -0.371 55.402 55.803 -0.049 0.000 1.065 15 Q CB 0.580 29.293 28.738 -0.042 0.000 1.274 15 Q HN 0.623 nan 8.270 nan 0.000 0.421 16 G N 0.144 108.933 108.800 -0.018 0.000 2.451 16 G HA2 0.418 4.385 3.960 0.012 0.000 0.292 16 G HA3 0.418 4.385 3.960 0.012 0.000 0.292 16 G C -0.798 174.110 174.900 0.013 0.000 1.427 16 G CA -0.381 44.721 45.100 0.004 0.000 0.792 16 G HN 0.088 nan 8.290 nan 0.000 0.498 17 T N -2.844 111.725 114.554 0.026 0.000 2.773 17 T HA 0.982 5.339 4.350 0.012 0.000 0.278 17 T C 0.295 175.019 174.700 0.040 0.000 1.011 17 T CA -0.040 62.079 62.100 0.032 0.000 1.014 17 T CB 1.955 70.841 68.868 0.030 0.000 1.293 17 T HN 2.375 nan 8.240 nan 0.000 0.554 18 G N -0.561 108.263 108.800 0.039 0.000 2.356 18 G HA2 0.497 4.464 3.960 0.012 0.000 0.294 18 G HA3 0.497 4.464 3.960 0.012 0.000 0.294 18 G C -2.217 172.705 174.900 0.036 0.000 1.423 18 G CA -1.073 44.049 45.100 0.037 0.000 0.806 18 G HN 0.867 nan 8.290 nan 0.000 0.527 19 L N 0.315 121.556 121.223 0.030 0.000 2.322 19 L HA 0.679 5.027 4.340 0.012 0.000 0.281 19 L C -0.632 176.263 176.870 0.042 0.000 1.014 19 L CA -0.932 53.930 54.840 0.037 0.000 0.815 19 L CB 1.777 43.857 42.059 0.036 0.000 1.247 19 L HN 0.481 nan 8.230 nan 0.000 0.421 20 L N 4.276 125.537 121.223 0.064 0.000 2.307 20 L HA 0.376 4.723 4.340 0.012 0.000 0.284 20 L C 0.428 177.367 176.870 0.116 0.000 1.023 20 L CA -0.164 54.739 54.840 0.105 0.000 0.810 20 L CB 1.067 43.204 42.059 0.131 0.000 1.231 20 L HN 0.620 nan 8.230 nan 0.000 0.423 21 K N 3.587 124.092 120.400 0.176 0.000 3.150 21 K HA -0.257 4.070 4.320 0.012 0.000 0.267 21 K C 0.909 177.563 176.600 0.089 0.000 1.028 21 K CA 0.629 57.010 56.287 0.157 0.000 0.753 21 K CB -0.898 31.638 32.500 0.061 0.000 1.288 21 K HN 0.946 nan 8.250 nan 0.000 0.473 22 A N 0.458 123.324 122.820 0.078 0.000 1.908 22 A HA -0.159 4.168 4.320 0.012 0.000 0.218 22 A C 0.563 178.180 177.584 0.056 0.000 1.181 22 A CA 1.924 53.996 52.037 0.059 0.000 0.627 22 A CB -0.158 18.874 19.000 0.053 0.000 0.818 22 A HN 0.714 nan 8.150 nan 0.000 0.445 23 N N -2.936 115.804 118.700 0.066 0.000 2.357 23 N HA 0.453 5.200 4.740 0.012 0.000 0.284 23 N C -2.604 172.949 175.510 0.072 0.000 1.236 23 N CA -1.555 51.527 53.050 0.053 0.000 0.774 23 N CB 1.419 39.935 38.487 0.049 0.000 1.534 23 N HN -0.269 nan 8.380 nan 0.000 0.478 24 P HA -0.145 nan 4.420 nan 0.000 0.217 24 P C 0.253 177.614 177.300 0.102 0.000 1.148 24 P CA 1.292 64.432 63.100 0.065 0.000 0.828 24 P CB 0.285 31.991 31.700 0.012 0.000 0.783 25 E N -0.860 119.388 120.200 0.081 0.000 2.268 25 E HA -0.120 4.237 4.350 0.012 0.000 0.195 25 E C 1.166 177.829 176.600 0.106 0.000 0.995 25 E CA 0.844 57.295 56.400 0.086 0.000 0.836 25 E CB -0.748 28.997 29.700 0.075 0.000 0.763 25 E HN 0.327 nan 8.360 nan 0.000 0.491 26 D N -0.811 119.662 120.400 0.121 0.000 2.349 26 D HA -0.008 4.639 4.640 0.012 0.000 0.224 26 D C -0.568 175.820 176.300 0.147 0.000 1.029 26 D CA 0.349 54.410 54.000 0.101 0.000 0.879 26 D CB 0.132 40.983 40.800 0.085 0.000 0.906 26 D HN 0.100 nan 8.370 nan 0.000 0.528 27 F N 1.332 121.298 119.950 0.027 0.000 2.810 27 F HA 0.220 4.753 4.527 0.011 0.000 0.373 27 F C -0.860 174.964 175.800 0.039 0.000 1.174 27 F CA -0.744 57.284 58.000 0.047 0.000 1.141 27 F CB 1.011 40.052 39.000 0.068 0.000 1.420 27 F HN -0.405 nan 8.300 nan 0.000 0.518 28 V N 5.479 125.392 119.914 -0.002 0.000 2.370 28 V HA 0.482 4.610 4.120 0.012 0.000 0.279 28 V C -0.426 175.597 176.094 -0.119 0.000 1.029 28 V CA -0.751 61.541 62.300 -0.014 0.000 0.870 28 V CB 1.371 33.167 31.823 -0.044 0.000 0.984 28 V HN 0.344 nan 8.190 nan 0.000 0.451 29 V N 5.583 125.437 119.914 -0.099 0.000 2.444 29 V HA 0.449 4.576 4.120 0.012 0.000 0.294 29 V C -0.260 175.677 176.094 -0.262 0.000 1.022 29 V CA -0.615 61.494 62.300 -0.318 0.000 0.850 29 V CB 1.862 33.559 31.823 -0.211 0.000 0.992 29 V HN 0.587 nan 8.190 nan 0.000 0.426 30 V N 4.346 124.074 119.914 -0.310 0.000 2.334 30 V HA 0.329 4.457 4.120 0.012 0.000 0.281 30 V C 0.353 176.362 176.094 -0.142 0.000 1.016 30 V CA -0.683 61.513 62.300 -0.173 0.000 0.832 30 V CB 1.274 33.034 31.823 -0.105 0.000 0.999 30 V HN 0.905 nan 8.190 nan 0.000 0.439 31 E N 3.101 123.261 120.200 -0.066 0.000 2.414 31 E HA 0.099 4.456 4.350 0.012 0.000 0.263 31 E C -0.627 176.059 176.600 0.143 0.000 1.000 31 E CA 0.039 56.455 56.400 0.026 0.000 0.914 31 E CB 0.818 30.600 29.700 0.136 0.000 0.948 31 E HN 0.581 nan 8.360 nan 0.000 0.444 32 D N 3.601 124.053 120.400 0.086 0.000 2.440 32 D HA 0.125 4.772 4.640 0.012 0.000 0.239 32 D C 0.472 176.739 176.300 -0.056 0.000 1.084 32 D CA -0.361 53.708 54.000 0.116 0.000 0.843 32 D CB 1.011 42.009 40.800 0.330 0.000 1.097 32 D HN 0.358 nan 8.370 nan 0.000 0.531 33 L N 2.915 123.953 121.223 -0.309 0.000 2.217 33 L HA 0.115 4.462 4.340 0.012 0.000 0.211 33 L C 1.804 178.283 176.870 -0.652 0.000 1.107 33 L CA 0.929 55.336 54.840 -0.723 0.000 0.783 33 L CB -0.151 41.031 42.059 -1.460 0.000 0.919 33 L HN 0.779 nan 8.230 nan 0.000 0.442 34 G N 0.009 108.596 108.800 -0.356 0.000 2.157 34 G HA2 -0.290 3.677 3.960 0.012 0.000 0.239 34 G HA3 -0.290 3.677 3.960 0.012 0.000 0.239 34 G C 0.049 174.949 174.900 0.000 0.000 0.982 34 G CA 0.146 45.188 45.100 -0.095 0.000 0.650 34 G HN 0.353 nan 8.290 nan 0.000 0.527 35 F N -2.351 117.558 119.950 -0.069 0.000 2.770 35 F HA 0.774 5.306 4.527 0.008 0.000 0.313 35 F C -0.796 174.929 175.800 -0.125 0.000 1.154 35 F CA -2.093 55.865 58.000 -0.070 0.000 0.923 35 F CB 0.475 39.445 39.000 -0.049 0.000 1.301 35 F HN -0.046 nan 8.300 nan 0.000 0.449 36 E N 2.493 122.845 120.200 0.253 0.000 2.283 36 E HA 0.404 4.761 4.350 0.012 0.000 0.271 36 E C -2.537 174.212 176.600 0.248 0.000 1.031 36 E CA -1.767 54.718 56.400 0.141 0.000 0.868 36 E CB 1.191 30.959 29.700 0.112 0.000 1.094 36 E HN 0.422 nan 8.360 nan 0.000 0.401 37 P HA 0.023 nan 4.420 nan 0.000 0.269 37 P C 0.081 177.555 177.300 0.290 0.000 1.215 37 P CA -0.110 63.134 63.100 0.240 0.000 0.780 37 P CB 0.813 32.589 31.700 0.126 0.000 0.898 38 D N 1.481 122.110 120.400 0.383 0.000 2.178 38 D HA -0.072 4.575 4.640 0.012 0.000 0.201 38 D C 1.528 177.876 176.300 0.080 0.000 0.980 38 D CA 1.786 55.844 54.000 0.096 0.000 0.842 38 D CB -0.487 40.257 40.800 -0.095 0.000 0.948 38 D HN 0.743 nan 8.370 nan 0.000 0.472 39 G N 1.290 110.161 108.800 0.117 0.000 2.136 39 G HA2 -0.262 3.705 3.960 0.012 0.000 0.242 39 G HA3 -0.262 3.705 3.960 0.012 0.000 0.242 39 G C -0.021 174.915 174.900 0.059 0.000 0.989 39 G CA 0.585 45.735 45.100 0.085 0.000 0.682 39 G HN 0.551 nan 8.290 nan 0.000 0.522 40 E N -1.926 118.306 120.200 0.053 0.000 2.396 40 E HA 0.639 4.997 4.350 0.012 0.000 0.280 40 E C -0.069 176.543 176.600 0.020 0.000 1.065 40 E CA -0.503 55.914 56.400 0.029 0.000 0.831 40 E CB 1.573 31.275 29.700 0.003 0.000 1.272 40 E HN 1.881 nan 8.360 nan 0.000 0.443 41 G N 1.147 109.958 108.800 0.019 0.000 2.362 41 G HA2 -0.070 3.897 3.960 0.012 0.000 0.656 41 G HA3 -0.070 3.897 3.960 0.012 0.000 0.656 41 G C 0.035 174.946 174.900 0.018 0.000 1.376 41 G CA -0.177 44.935 45.100 0.020 0.000 0.971 41 G HN 0.813 nan 8.290 nan 0.000 0.636 42 E N -0.854 119.321 120.200 -0.042 0.000 2.511 42 E HA 0.072 4.429 4.350 0.012 0.000 0.196 42 E C 0.436 176.867 176.600 -0.281 0.000 1.066 42 E CA 0.606 56.902 56.400 -0.174 0.000 0.871 42 E CB -0.043 29.498 29.700 -0.265 0.000 0.863 42 E HN 0.645 nan 8.360 nan 0.000 0.520 43 H N 0.088 119.192 119.070 0.056 0.000 2.529 43 H HA 0.493 5.058 4.556 0.014 0.000 0.348 43 H C -0.676 174.727 175.328 0.124 0.000 1.152 43 H CA -0.720 55.380 56.048 0.086 0.000 1.202 43 H CB 1.771 31.596 29.762 0.106 0.000 1.562 43 H HN -0.001 nan 8.280 nan 0.000 0.515 44 I N 3.287 124.003 120.570 0.245 0.000 2.382 44 I HA 0.172 4.349 4.170 0.012 0.000 0.286 44 I C -0.604 175.662 176.117 0.250 0.000 1.002 44 I CA -0.423 61.013 61.300 0.227 0.000 1.135 44 I CB 1.058 39.163 38.000 0.175 0.000 1.288 44 I HN 0.271 nan 8.210 nan 0.000 0.448 45 L N 7.022 128.420 121.223 0.291 0.000 2.331 45 L HA 0.451 4.798 4.340 0.012 0.000 0.278 45 L C -0.494 176.645 176.870 0.448 0.000 1.106 45 L CA -0.609 54.443 54.840 0.354 0.000 0.824 45 L CB 1.253 43.478 42.059 0.276 0.000 1.142 45 L HN 0.308 nan 8.230 nan 0.000 0.443 46 V N 4.180 124.326 119.914 0.386 0.000 2.443 46 V HA 0.362 4.490 4.120 0.012 0.000 0.293 46 V C 0.021 176.140 176.094 0.041 0.000 1.021 46 V CA -0.707 61.720 62.300 0.212 0.000 0.848 46 V CB 1.719 33.577 31.823 0.058 0.000 0.998 46 V HN 0.694 nan 8.190 nan 0.000 0.424 47 R N 5.349 125.685 120.500 -0.273 0.000 2.202 47 R HA 0.641 4.989 4.340 0.012 0.000 0.334 47 R C -1.206 174.893 176.300 -0.334 0.000 1.036 47 R CA -0.278 55.394 56.100 -0.713 0.000 0.878 47 R CB 0.535 30.066 30.300 -1.282 0.000 1.067 47 R HN 0.725 nan 8.270 nan 0.000 0.457 48 I N 5.312 125.734 120.570 -0.247 0.000 2.436 48 I HA 0.198 4.375 4.170 0.012 0.000 0.289 48 I C -0.598 175.444 176.117 -0.125 0.000 1.010 48 I CA -1.278 59.946 61.300 -0.126 0.000 1.098 48 I CB 1.929 39.912 38.000 -0.029 0.000 1.266 48 I HN 0.444 nan 8.210 nan 0.000 0.434 49 L N 7.270 128.431 121.223 -0.103 0.000 2.369 49 L HA 0.286 4.633 4.340 0.012 0.000 0.279 49 L C -0.086 176.750 176.870 -0.057 0.000 1.108 49 L CA 0.412 55.201 54.840 -0.084 0.000 0.852 49 L CB 0.145 42.161 42.059 -0.073 0.000 1.169 49 L HN 0.529 nan 8.230 nan 0.000 0.452 50 K N 5.173 125.546 120.400 -0.046 0.000 2.274 50 K HA 0.400 4.728 4.320 0.012 0.000 0.262 50 K C -0.995 175.592 176.600 -0.021 0.000 0.961 50 K CA -0.448 55.823 56.287 -0.026 0.000 0.833 50 K CB 0.737 33.225 32.500 -0.019 0.000 1.102 50 K HN 0.794 nan 8.250 nan 0.000 0.436 51 N N 3.139 121.826 118.700 -0.022 0.000 2.621 51 N HA 0.263 5.010 4.740 0.012 0.000 0.271 51 N C -0.317 175.167 175.510 -0.044 0.000 1.181 51 N CA 0.117 53.151 53.050 -0.027 0.000 0.805 51 N CB 1.249 39.722 38.487 -0.023 0.000 1.351 51 N HN 0.849 nan 8.380 nan 0.000 0.539 52 G N 1.769 110.531 108.800 -0.064 0.000 2.205 52 G HA2 -0.158 3.810 3.960 0.012 0.000 0.180 52 G HA3 -0.158 3.810 3.960 0.012 0.000 0.180 52 G C -0.035 174.787 174.900 -0.130 0.000 1.004 52 G CA -0.012 45.026 45.100 -0.104 0.000 0.670 52 G HN 0.915 nan 8.290 nan 0.000 0.496 53 C N -0.473 118.773 119.300 -0.090 0.000 3.291 53 C HA 0.889 5.356 4.460 0.012 0.000 0.316 53 C C -0.038 174.935 174.990 -0.029 0.000 1.391 53 C CA -0.801 58.144 59.018 -0.121 0.000 1.394 53 C CB 1.052 28.737 27.740 -0.092 0.000 1.744 53 C HN 0.883 nan 8.230 nan 0.000 0.461 54 N N -0.166 118.529 118.700 -0.008 0.000 2.476 54 N HA 0.534 5.281 4.740 0.012 0.000 0.276 54 N C 0.608 176.145 175.510 0.045 0.000 1.204 54 N CA -0.106 52.953 53.050 0.015 0.000 0.974 54 N CB 0.304 38.794 38.487 0.005 0.000 1.204 54 N HN 0.690 nan 8.380 nan 0.000 0.543 55 T N -0.137 114.363 114.554 -0.089 0.000 2.555 55 T HA -0.257 4.100 4.350 0.012 0.000 0.264 55 T C 1.669 176.283 174.700 -0.142 0.000 1.083 55 T CA 2.004 63.958 62.100 -0.243 0.000 1.179 55 T CB -0.469 68.005 68.868 -0.657 0.000 0.863 55 T HN 0.614 nan 8.240 nan 0.000 0.412 56 R N 0.710 121.145 120.500 -0.108 0.000 2.140 56 R HA -0.166 4.181 4.340 0.012 0.000 0.250 56 R C 1.990 178.400 176.300 0.184 0.000 1.150 56 R CA 1.759 57.944 56.100 0.142 0.000 0.966 56 R CB -1.230 29.178 30.300 0.180 0.000 0.869 56 R HN 0.459 nan 8.270 nan 0.000 0.445 57 F N -0.168 119.801 119.950 0.032 0.000 2.075 57 F HA -0.147 4.386 4.527 0.011 0.000 0.297 57 F C 1.956 177.799 175.800 0.072 0.000 1.113 57 F CA 1.865 59.893 58.000 0.046 0.000 1.218 57 F CB -0.496 38.514 39.000 0.018 0.000 0.984 57 F HN -0.088 nan 8.300 nan 0.000 0.472 58 V N 0.502 120.473 119.914 0.096 0.000 2.515 58 V HA -0.257 3.870 4.120 0.012 0.000 0.250 58 V C 2.690 178.818 176.094 0.056 0.000 1.058 58 V CA 1.552 63.877 62.300 0.041 0.000 1.064 58 V CB -1.659 30.232 31.823 0.114 0.000 0.675 58 V HN 0.492 nan 8.190 nan 0.000 0.461 59 A N 0.015 122.891 122.820 0.092 0.000 1.898 59 A HA -0.214 4.113 4.320 0.012 0.000 0.216 59 A C 2.009 179.641 177.584 0.080 0.000 1.181 59 A CA 1.847 53.973 52.037 0.148 0.000 0.620 59 A CB -0.503 18.703 19.000 0.343 0.000 0.819 59 A HN 0.528 nan 8.150 nan 0.000 0.442 60 D N 0.154 120.578 120.400 0.039 0.000 2.144 60 D HA -0.013 4.634 4.640 0.012 0.000 0.200 60 D C 2.153 178.434 176.300 -0.033 0.000 0.978 60 D CA 1.370 55.374 54.000 0.008 0.000 0.833 60 D CB -0.360 40.435 40.800 -0.008 0.000 0.961 60 D HN 0.432 nan 8.370 nan 0.000 0.470 61 A N 0.704 123.466 122.820 -0.095 0.000 1.969 61 A HA -0.101 4.227 4.320 0.012 0.000 0.218 61 A C 2.105 179.798 177.584 0.182 0.000 1.169 61 A CA 0.716 52.760 52.037 0.012 0.000 0.635 61 A CB -0.428 18.525 19.000 -0.078 0.000 0.810 61 A HN 0.206 nan 8.150 nan 0.000 0.445 62 L N -0.416 120.805 121.223 -0.003 0.000 2.072 62 L HA 0.100 4.447 4.340 0.012 0.000 0.205 62 L C 2.626 179.416 176.870 -0.134 0.000 1.079 62 L CA 1.918 56.531 54.840 -0.379 0.000 0.752 62 L CB -0.868 40.980 42.059 -0.350 0.000 0.906 62 L HN 0.308 nan 8.230 nan 0.000 0.436 63 A N -0.382 122.421 122.820 -0.028 0.000 1.908 63 A HA -0.205 4.122 4.320 0.012 0.000 0.218 63 A C 2.244 179.840 177.584 0.020 0.000 1.181 63 A CA 1.758 53.802 52.037 0.011 0.000 0.627 63 A CB -0.487 18.541 19.000 0.047 0.000 0.818 63 A HN 0.390 nan 8.150 nan 0.000 0.445 64 K N -1.042 119.385 120.400 0.044 0.000 2.002 64 K HA -0.108 4.219 4.320 0.012 0.000 0.209 64 K C 1.755 178.399 176.600 0.074 0.000 1.048 64 K CA 1.413 57.733 56.287 0.055 0.000 0.930 64 K CB -0.993 31.553 32.500 0.076 0.000 0.714 64 K HN 0.522 nan 8.250 nan 0.000 0.438 65 F N 1.846 121.788 119.950 -0.014 0.000 2.154 65 F HA -0.169 4.365 4.527 0.011 0.000 0.301 65 F C 1.764 177.522 175.800 -0.069 0.000 1.087 65 F CA 1.367 59.361 58.000 -0.010 0.000 1.274 65 F CB -0.076 38.910 39.000 -0.023 0.000 1.009 65 F HN -0.088 nan 8.300 nan 0.000 0.485 66 L N -0.184 121.015 121.223 -0.039 0.000 2.592 66 L HA 0.050 4.398 4.340 0.012 0.000 0.227 66 L C 0.483 177.294 176.870 -0.099 0.000 1.127 66 L CA 0.055 54.833 54.840 -0.103 0.000 0.884 66 L CB -0.358 41.685 42.059 -0.027 0.000 1.065 66 L HN -0.047 nan 8.230 nan 0.000 0.457 67 K N 0.824 121.175 120.400 -0.083 0.000 3.071 67 K HA -0.191 4.136 4.320 0.012 0.000 0.265 67 K C -0.538 176.042 176.600 -0.033 0.000 1.060 67 K CA 0.790 57.040 56.287 -0.063 0.000 0.767 67 K CB -1.875 30.574 32.500 -0.085 0.000 1.241 67 K HN 0.491 nan 8.250 nan 0.000 0.486 68 I N -4.503 116.061 120.570 -0.009 0.000 3.067 68 I HA 0.535 4.713 4.170 0.012 0.000 0.312 68 I C 0.519 176.677 176.117 0.069 0.000 1.073 68 I CA -1.169 60.146 61.300 0.025 0.000 1.016 68 I CB 1.061 39.077 38.000 0.027 0.000 1.227 68 I HN 0.082 nan 8.210 nan 0.000 0.456 69 H N 2.232 121.297 119.070 -0.010 0.000 2.886 69 H HA 0.360 4.924 4.556 0.013 0.000 0.329 69 H C 1.078 176.407 175.328 0.002 0.000 1.044 69 H CA 0.433 56.479 56.048 -0.003 0.000 1.456 69 H CB 1.661 31.421 29.762 -0.004 0.000 1.464 69 H HN 0.864 nan 8.280 nan 0.000 0.573 70 A N 5.541 128.623 122.820 0.436 0.000 1.958 70 A HA -0.281 4.046 4.320 0.012 0.000 0.221 70 A C 2.169 179.826 177.584 0.121 0.000 1.178 70 A CA 2.048 54.224 52.037 0.231 0.000 0.642 70 A CB -0.353 18.769 19.000 0.203 0.000 0.816 70 A HN 0.844 nan 8.150 nan 0.000 0.453 71 R N -0.450 120.053 120.500 0.005 0.000 2.346 71 R HA 0.098 4.445 4.340 0.012 0.000 0.199 71 R C 0.725 176.946 176.300 -0.132 0.000 1.015 71 R CA 1.034 57.032 56.100 -0.171 0.000 1.058 71 R CB -0.110 29.957 30.300 -0.389 0.000 0.921 71 R HN 0.328 nan 8.270 nan 0.000 0.475 72 E N 0.428 120.601 120.200 -0.044 0.000 2.474 72 E HA 0.112 4.469 4.350 0.012 0.000 0.194 72 E C -0.368 176.246 176.600 0.022 0.000 1.041 72 E CA 0.161 56.558 56.400 -0.005 0.000 0.874 72 E CB 0.753 30.470 29.700 0.029 0.000 0.914 72 E HN 0.112 nan 8.360 nan 0.000 0.498 73 V N 2.339 122.262 119.914 0.014 0.000 2.347 73 V HA 0.229 4.356 4.120 0.012 0.000 0.280 73 V C 0.286 176.355 176.094 -0.041 0.000 1.021 73 V CA -0.506 61.815 62.300 0.036 0.000 0.847 73 V CB 1.277 33.145 31.823 0.075 0.000 0.990 73 V HN 0.083 nan 8.190 nan 0.000 0.444 74 S N 5.010 120.667 115.700 -0.071 0.000 2.726 74 S HA 0.989 5.467 4.470 0.012 0.000 0.308 74 S C -0.849 173.664 174.600 -0.146 0.000 1.115 74 S CA -0.680 57.338 58.200 -0.304 0.000 0.965 74 S CB 2.310 65.380 63.200 -0.216 0.000 1.145 74 S HN 0.721 nan 8.310 nan 0.000 0.532 75 F N -3.262 116.715 119.950 0.045 0.000 2.688 75 F HA 0.840 5.374 4.527 0.012 0.000 0.308 75 F C 0.408 176.230 175.800 0.036 0.000 1.117 75 F CA -0.988 57.045 58.000 0.056 0.000 0.976 75 F CB 0.886 39.925 39.000 0.066 0.000 1.291 75 F HN 0.711 nan 8.300 nan 0.000 0.439 76 A N 1.098 124.082 122.820 0.272 0.000 1.970 76 A HA 0.590 4.917 4.320 0.012 0.000 0.216 76 A C 0.955 178.647 177.584 0.180 0.000 1.170 76 A CA 0.945 53.076 52.037 0.158 0.000 0.645 76 A CB -0.716 18.327 19.000 0.072 0.000 0.816 76 A HN 1.470 nan 8.150 nan 0.000 0.447 77 G N -0.596 108.326 108.800 0.203 0.000 2.732 77 G HA2 0.481 4.448 3.960 0.012 0.000 0.295 77 G HA3 0.481 4.448 3.960 0.012 0.000 0.295 77 G C -0.983 173.932 174.900 0.024 0.000 1.456 77 G CA -0.412 44.753 45.100 0.108 0.000 1.050 77 G HN 0.231 nan 8.290 nan 0.000 0.525 78 Q N 1.136 120.937 119.800 0.002 0.000 2.354 78 Q HA 0.586 4.933 4.340 0.012 0.000 0.244 78 Q C -0.300 175.647 176.000 -0.088 0.000 0.969 78 Q CA 0.194 55.918 55.803 -0.131 0.000 0.885 78 Q CB 0.742 29.467 28.738 -0.022 0.000 1.241 78 Q HN 0.355 nan 8.270 nan 0.000 0.461 79 K N 2.116 122.450 120.400 -0.110 0.000 2.551 79 K HA 0.301 4.629 4.320 0.012 0.000 0.269 79 K C -1.510 175.067 176.600 -0.039 0.000 0.949 79 K CA -0.755 55.499 56.287 -0.054 0.000 0.849 79 K CB 1.588 34.058 32.500 -0.050 0.000 1.411 79 K HN 0.895 nan 8.250 nan 0.000 0.432 80 D N -0.605 119.790 120.400 -0.007 0.000 2.442 80 D HA 0.283 4.930 4.640 0.012 0.000 0.254 80 D C 0.623 176.952 176.300 0.048 0.000 1.069 80 D CA -0.582 53.434 54.000 0.027 0.000 1.017 80 D CB 0.974 41.805 40.800 0.051 0.000 1.172 80 D HN 0.297 nan 8.370 nan 0.000 0.561 81 K N -0.796 119.645 120.400 0.069 0.000 2.032 81 K HA -0.205 4.122 4.320 0.012 0.000 0.209 81 K C 1.635 178.200 176.600 -0.057 0.000 1.048 81 K CA 1.612 57.879 56.287 -0.034 0.000 0.927 81 K CB -0.717 31.691 32.500 -0.153 0.000 0.712 81 K HN 0.428 nan 8.250 nan 0.000 0.441 82 H N 0.265 119.291 119.070 -0.073 0.000 2.554 82 H HA 0.044 4.608 4.556 0.012 0.000 0.292 82 H C 0.180 175.461 175.328 -0.078 0.000 1.066 82 H CA 0.835 56.835 56.048 -0.080 0.000 1.206 82 H CB -0.293 29.405 29.762 -0.106 0.000 1.351 82 H HN 0.327 nan 8.280 nan 0.000 0.598 83 A N -0.377 122.467 122.820 0.040 0.000 2.527 83 A HA 0.587 4.914 4.320 0.012 0.000 0.293 83 A C -0.946 176.685 177.584 0.078 0.000 1.117 83 A CA -0.760 51.323 52.037 0.076 0.000 0.723 83 A CB 1.466 20.508 19.000 0.071 0.000 1.313 83 A HN 0.011 nan 8.150 nan 0.000 0.411 84 V N 1.583 121.565 119.914 0.114 0.000 2.364 84 V HA 0.540 4.667 4.120 0.012 0.000 0.272 84 V C -0.099 176.020 176.094 0.041 0.000 1.036 84 V CA 0.106 62.439 62.300 0.055 0.000 0.880 84 V CB 0.992 32.841 31.823 0.045 0.000 0.991 84 V HN 0.881 nan 8.190 nan 0.000 0.460 85 T N 4.704 119.258 114.554 0.000 0.000 2.848 85 T HA 0.352 4.709 4.350 0.012 0.000 0.285 85 T C -0.360 174.297 174.700 -0.071 0.000 0.995 85 T CA -0.554 61.526 62.100 -0.033 0.000 0.970 85 T CB 1.436 70.287 68.868 -0.027 0.000 0.976 85 T HN 0.673 nan 8.240 nan 0.000 0.441 86 E N 2.835 122.973 120.200 -0.103 0.000 1.963 86 E HA 0.205 4.562 4.350 0.012 0.000 0.274 86 E C -0.229 176.266 176.600 -0.176 0.000 1.061 86 E CA -0.265 56.043 56.400 -0.154 0.000 0.847 86 E CB 0.942 30.543 29.700 -0.165 0.000 1.083 86 E HN 0.455 nan 8.360 nan 0.000 0.402 87 Q N 2.872 122.573 119.800 -0.166 0.000 2.297 87 Q HA 0.336 4.683 4.340 0.012 0.000 0.268 87 Q C -1.352 174.565 176.000 -0.138 0.000 1.045 87 Q CA -0.827 54.918 55.803 -0.097 0.000 0.861 87 Q CB 1.211 29.923 28.738 -0.043 0.000 1.344 87 Q HN 0.383 nan 8.270 nan 0.000 0.452 88 W N 2.813 124.111 121.300 -0.003 0.000 2.433 88 W HA 0.533 5.204 4.660 0.018 0.000 0.315 88 W C -0.870 175.692 176.519 0.072 0.000 1.087 88 W CA -0.435 56.921 57.345 0.019 0.000 1.205 88 W CB 0.991 30.440 29.460 -0.017 0.000 1.288 88 W HN 0.430 nan 8.180 nan 0.000 0.504 89 L N 3.477 124.897 121.223 0.328 0.000 2.333 89 L HA 0.621 4.968 4.340 0.012 0.000 0.269 89 L C -0.682 176.336 176.870 0.246 0.000 1.010 89 L CA -0.998 54.006 54.840 0.273 0.000 0.818 89 L CB 1.935 44.106 42.059 0.187 0.000 1.306 89 L HN 0.379 nan 8.230 nan 0.000 0.430 90 C N 2.451 121.866 119.300 0.192 0.000 2.340 90 C HA 0.856 5.324 4.460 0.012 0.000 0.323 90 C C 0.011 175.085 174.990 0.142 0.000 1.260 90 C CA -0.378 58.737 59.018 0.161 0.000 1.464 90 C CB 0.321 28.122 27.740 0.103 0.000 2.156 90 C HN 0.843 nan 8.230 nan 0.000 0.476 91 A N 5.865 128.777 122.820 0.153 0.000 2.318 91 A HA 0.719 5.046 4.320 0.012 0.000 0.317 91 A C -0.297 177.365 177.584 0.130 0.000 1.159 91 A CA -0.557 51.548 52.037 0.114 0.000 0.799 91 A CB 0.578 19.612 19.000 0.056 0.000 1.194 91 A HN 0.930 nan 8.150 nan 0.000 0.479 92 R N 2.615 123.173 120.500 0.097 0.000 2.248 92 R HA 0.449 4.796 4.340 0.012 0.000 0.337 92 R C -1.509 174.755 176.300 -0.060 0.000 1.085 92 R CA 0.109 56.184 56.100 -0.042 0.000 0.934 92 R CB 0.146 30.411 30.300 -0.058 0.000 1.034 92 R HN 0.406 nan 8.270 nan 0.000 0.465 93 V N 8.021 127.893 119.914 -0.070 0.000 2.380 93 V HA 0.258 4.385 4.120 0.012 0.000 0.268 93 V C -1.913 174.146 176.094 -0.058 0.000 1.008 93 V CA -1.682 60.592 62.300 -0.043 0.000 0.823 93 V CB 1.101 32.921 31.823 -0.005 0.000 1.053 93 V HN 0.837 nan 8.190 nan 0.000 0.446 94 P HA 0.252 nan 4.420 nan 0.000 0.269 94 P C 0.515 177.792 177.300 -0.038 0.000 1.205 94 P CA 1.411 64.468 63.100 -0.072 0.000 0.780 94 P CB 0.888 32.548 31.700 -0.065 0.000 0.858 95 G N 1.411 110.193 108.800 -0.031 0.000 2.466 95 G HA2 -0.139 3.828 3.960 0.012 0.000 0.316 95 G HA3 -0.139 3.828 3.960 0.012 0.000 0.316 95 G C 0.045 174.944 174.900 -0.001 0.000 1.270 95 G CA -0.010 45.082 45.100 -0.013 0.000 0.982 95 G HN 0.482 nan 8.290 nan 0.000 0.506 96 K N -0.048 120.357 120.400 0.008 0.000 2.425 96 K HA 0.202 4.530 4.320 0.012 0.000 0.201 96 K C 0.835 177.454 176.600 0.031 0.000 1.128 96 K CA -0.277 56.021 56.287 0.019 0.000 1.000 96 K CB 0.591 33.100 32.500 0.014 0.000 0.961 96 K HN 0.457 nan 8.250 nan 0.000 0.555 100 D N 1.223 121.716 120.400 0.156 0.000 2.470 100 D HA 0.169 4.816 4.640 0.012 0.000 0.226 100 D C 0.363 176.758 176.300 0.158 0.000 1.196 100 D CA -0.180 53.927 54.000 0.178 0.000 0.979 100 D CB -0.182 40.717 40.800 0.166 0.000 1.059 100 D HN 0.279 nan 8.370 nan 0.000 0.515 101 L N 2.592 123.746 121.223 -0.115 0.000 2.930 101 L HA 0.111 4.459 4.340 0.012 0.000 0.250 101 L C 0.866 177.612 176.870 -0.206 0.000 1.320 101 L CA -0.010 54.634 54.840 -0.327 0.000 1.163 101 L CB -0.361 41.185 42.059 -0.855 0.000 1.542 101 L HN 0.300 nan 8.230 nan 0.000 0.428 102 S N -0.715 114.982 115.700 -0.005 0.000 2.578 102 S HA 0.211 4.689 4.470 0.012 0.000 0.228 102 S C 1.679 176.298 174.600 0.032 0.000 1.022 102 S CA 0.324 58.545 58.200 0.035 0.000 0.967 102 S CB 1.065 64.326 63.200 0.102 0.000 0.914 102 S HN 0.520 nan 8.310 nan 0.000 0.515 103 A N 0.576 123.444 122.820 0.080 0.000 2.197 103 A HA 0.416 4.743 4.320 0.012 0.000 0.210 103 A C 0.392 177.971 177.584 -0.008 0.000 1.180 103 A CA -0.215 51.907 52.037 0.141 0.000 0.846 103 A CB -0.245 18.967 19.000 0.354 0.000 0.884 103 A HN 0.389 nan 8.150 nan 0.000 0.487 104 F N 2.497 122.045 119.950 -0.670 0.000 2.512 104 F HA 0.315 4.849 4.527 0.012 0.000 0.350 104 F C 0.084 175.614 175.800 -0.450 0.000 1.212 104 F CA -0.148 57.205 58.000 -1.079 0.000 1.099 104 F CB -0.193 37.870 39.000 -1.563 0.000 1.238 104 F HN 0.214 nan 8.300 nan 0.000 0.600 105 Q N 6.716 126.166 119.800 -0.583 0.000 2.401 105 Q HA 0.345 4.692 4.340 0.012 0.000 0.260 105 Q C -1.312 174.381 176.000 -0.512 0.000 1.034 105 Q CA -0.943 54.575 55.803 -0.475 0.000 0.737 105 Q CB 2.146 30.752 28.738 -0.221 0.000 1.227 105 Q HN 0.581 nan 8.270 nan 0.000 0.488 106 L N 1.449 122.285 121.223 -0.645 0.000 2.334 106 L HA 0.431 4.778 4.340 0.012 0.000 0.275 106 L C 0.052 176.795 176.870 -0.213 0.000 1.036 106 L CA 0.092 54.674 54.840 -0.429 0.000 0.807 106 L CB 1.225 42.983 42.059 -0.501 0.000 1.231 106 L HN 0.640 nan 8.230 nan 0.000 0.438 107 E N 2.564 122.705 120.200 -0.099 0.000 2.417 107 E HA 0.421 4.778 4.350 0.012 0.000 0.261 107 E C 1.072 177.649 176.600 -0.038 0.000 1.000 107 E CA 0.226 56.593 56.400 -0.054 0.000 0.919 107 E CB -0.383 29.307 29.700 -0.017 0.000 0.955 107 E HN 1.538 nan 8.360 nan 0.000 0.455 108 G N 0.738 109.507 108.800 -0.053 0.000 2.225 108 G HA2 -0.287 3.680 3.960 0.012 0.000 0.254 108 G HA3 -0.287 3.680 3.960 0.012 0.000 0.254 108 G C 0.674 175.545 174.900 -0.049 0.000 0.988 108 G CA 0.369 45.442 45.100 -0.044 0.000 0.625 108 G HN 1.157 nan 8.290 nan 0.000 0.527 109 C N -0.234 119.021 119.300 -0.075 0.000 2.407 109 C HA 0.898 5.365 4.460 0.012 0.000 0.366 109 C C 0.253 175.181 174.990 -0.104 0.000 1.213 109 C CA -0.426 58.543 59.018 -0.082 0.000 2.011 109 C CB 1.776 29.460 27.740 -0.093 0.000 2.306 109 C HN 0.636 nan 8.230 nan 0.000 0.527 110 Q N 0.506 120.255 119.800 -0.085 0.000 2.331 110 Q HA 0.369 4.717 4.340 0.012 0.000 0.249 110 Q C -1.828 174.136 176.000 -0.059 0.000 0.913 110 Q CA -0.164 55.592 55.803 -0.078 0.000 0.874 110 Q CB 1.637 30.337 28.738 -0.063 0.000 1.384 110 Q HN 0.624 nan 8.270 nan 0.000 0.427 111 V N 6.280 126.168 119.914 -0.043 0.000 2.446 111 V HA 0.036 4.163 4.120 0.012 0.000 0.276 111 V C 1.151 177.245 176.094 0.001 0.000 1.030 111 V CA 0.550 62.841 62.300 -0.016 0.000 1.033 111 V CB 0.647 32.461 31.823 -0.015 0.000 0.993 111 V HN 0.833 nan 8.190 nan 0.000 0.477 112 L N 4.085 125.288 121.223 -0.034 0.000 2.298 112 L HA 0.308 4.655 4.340 0.012 0.000 0.209 112 L C 0.861 177.738 176.870 0.011 0.000 1.084 112 L CA 0.542 55.358 54.840 -0.040 0.000 0.816 112 L CB 0.022 42.006 42.059 -0.125 0.000 0.967 112 L HN 0.885 nan 8.230 nan 0.000 0.460 113 E N -0.768 119.469 120.200 0.060 0.000 2.417 113 E HA 0.416 4.773 4.350 0.012 0.000 0.280 113 E C -1.589 175.214 176.600 0.338 0.000 1.112 113 E CA -0.957 55.521 56.400 0.130 0.000 0.863 113 E CB 1.314 31.016 29.700 0.002 0.000 1.346 113 E HN 0.059 nan 8.360 nan 0.000 0.443 114 Y N -1.647 118.701 120.300 0.081 0.000 2.573 114 Y HA 0.852 5.408 4.550 0.011 0.000 0.328 114 Y C -1.530 174.470 175.900 0.167 0.000 1.170 114 Y CA -0.790 57.398 58.100 0.148 0.000 1.078 114 Y CB 1.306 39.826 38.460 0.100 0.000 1.341 114 Y HN 0.999 nan 8.280 nan 0.000 0.459 115 A N 2.403 125.404 122.820 0.303 0.000 2.604 115 A HA 0.751 5.079 4.320 0.012 0.000 0.295 115 A C -1.375 176.347 177.584 0.231 0.000 1.067 115 A CA -1.308 50.847 52.037 0.196 0.000 0.683 115 A CB 1.662 20.756 19.000 0.157 0.000 1.281 115 A HN 0.818 nan 8.150 nan 0.000 0.407 116 R N 0.942 121.554 120.500 0.187 0.000 2.641 116 R HA 0.478 4.825 4.340 0.012 0.000 0.269 116 R C -0.380 176.067 176.300 0.246 0.000 1.074 116 R CA -0.134 56.084 56.100 0.196 0.000 1.133 116 R CB 0.509 30.888 30.300 0.131 0.000 1.029 116 R HN 0.798 nan 8.270 nan 0.000 0.488 117 H N 0.354 119.497 119.070 0.122 0.000 3.016 117 H HA 0.156 4.717 4.556 0.009 0.000 0.362 117 H C -0.255 175.145 175.328 0.120 0.000 1.233 117 H CA -0.571 55.530 56.048 0.088 0.000 1.124 117 H CB 1.874 31.684 29.762 0.079 0.000 1.850 117 H HN 0.439 nan 8.280 nan 0.000 0.549 118 K N 0.955 121.129 120.400 -0.376 0.000 2.098 118 K HA 0.114 4.441 4.320 0.012 0.000 0.203 118 K C 0.505 177.078 176.600 -0.045 0.000 1.051 118 K CA 0.429 56.625 56.287 -0.151 0.000 0.957 118 K CB 0.346 32.703 32.500 -0.239 0.000 0.738 118 K HN 0.242 nan 8.250 nan 0.000 0.447 119 R N 2.106 122.456 120.500 -0.251 0.000 2.500 119 R HA 0.172 4.519 4.340 0.012 0.000 0.275 119 R C -0.080 176.036 176.300 -0.306 0.000 1.051 119 R CA -0.352 55.643 56.100 -0.174 0.000 1.088 119 R CB 0.849 31.078 30.300 -0.119 0.000 1.063 119 R HN 0.063 nan 8.270 nan 0.000 0.511 120 K N 1.608 121.708 120.400 -0.501 0.000 2.237 120 K HA 0.101 4.428 4.320 0.012 0.000 0.270 120 K C -0.439 176.055 176.600 -0.176 0.000 1.015 120 K CA -0.520 55.446 56.287 -0.535 0.000 0.949 120 K CB 0.597 32.894 32.500 -0.338 0.000 0.976 120 K HN 0.192 nan 8.250 nan 0.000 0.472 121 L N 4.122 125.279 121.223 -0.109 0.000 2.331 121 L HA 0.283 4.630 4.340 0.012 0.000 0.278 121 L C -0.053 176.786 176.870 -0.052 0.000 1.106 121 L CA 0.519 55.341 54.840 -0.030 0.000 0.824 121 L CB 0.899 42.966 42.059 0.013 0.000 1.142 121 L HN 0.629 nan 8.230 nan 0.000 0.443 122 R N 3.226 123.712 120.500 -0.023 0.000 2.803 122 R HA 0.550 4.897 4.340 0.012 0.000 0.276 122 R C -1.160 175.138 176.300 -0.004 0.000 0.978 122 R CA -1.292 54.785 56.100 -0.039 0.000 0.939 122 R CB 1.382 31.663 30.300 -0.031 0.000 1.179 122 R HN 0.284 nan 8.270 nan 0.000 0.472 123 L N 1.562 122.777 121.223 -0.013 0.000 2.559 123 L HA 0.059 4.406 4.340 0.012 0.000 0.282 123 L C 1.544 178.431 176.870 0.028 0.000 1.232 123 L CA 1.763 56.627 54.840 0.040 0.000 0.885 123 L CB 0.257 42.336 42.059 0.033 0.000 1.131 123 L HN 1.021 nan 8.230 nan 0.000 0.498 124 G N 2.063 110.884 108.800 0.036 0.000 2.184 124 G HA2 -0.309 3.658 3.960 0.012 0.000 0.264 124 G HA3 -0.309 3.658 3.960 0.012 0.000 0.264 124 G C 0.963 175.875 174.900 0.020 0.000 0.975 124 G CA 0.658 45.768 45.100 0.017 0.000 0.642 124 G HN 1.025 nan 8.290 nan 0.000 0.536 125 A N -0.704 122.134 122.820 0.029 0.000 2.206 125 A HA 0.608 4.935 4.320 0.012 0.000 0.211 125 A C 1.230 178.831 177.584 0.028 0.000 1.158 125 A CA 0.756 52.818 52.037 0.041 0.000 0.761 125 A CB 0.039 19.072 19.000 0.056 0.000 0.801 125 A HN 0.801 nan 8.150 nan 0.000 0.473 126 L N 0.032 121.255 121.223 0.000 0.000 2.506 126 L HA 0.025 4.372 4.340 0.012 0.000 0.281 126 L C 1.663 178.530 176.870 -0.005 0.000 1.228 126 L CA 0.735 55.556 54.840 -0.032 0.000 0.850 126 L CB 0.356 42.393 42.059 -0.037 0.000 1.110 126 L HN 0.402 nan 8.230 nan 0.000 0.496 127 K N 1.233 121.641 120.400 0.014 0.000 2.166 127 K HA 0.214 4.541 4.320 0.012 0.000 0.201 127 K C 0.566 177.237 176.600 0.118 0.000 1.052 127 K CA 0.867 57.224 56.287 0.118 0.000 0.969 127 K CB 0.248 32.861 32.500 0.187 0.000 0.761 127 K HN 0.836 nan 8.250 nan 0.000 0.459 128 G N -0.436 108.370 108.800 0.009 0.000 2.341 128 G HA2 0.211 4.178 3.960 0.012 0.000 0.299 128 G HA3 0.211 4.178 3.960 0.012 0.000 0.299 128 G C -1.895 172.778 174.900 -0.379 0.000 1.274 128 G CA -0.857 44.018 45.100 -0.375 0.000 0.853 128 G HN 0.137 nan 8.290 nan 0.000 0.493 129 N N -0.413 117.860 118.700 -0.713 0.000 2.264 129 N HA 0.628 5.375 4.740 0.012 0.000 0.288 129 N C -0.797 174.339 175.510 -0.623 0.000 1.094 129 N CA -0.192 52.505 53.050 -0.589 0.000 0.817 129 N CB 2.410 40.457 38.487 -0.733 0.000 1.604 129 N HN 0.922 nan 8.380 nan 0.000 0.473 130 A N 1.803 124.394 122.820 -0.382 0.000 2.276 130 A HA 0.755 5.082 4.320 0.012 0.000 0.316 130 A C -1.078 176.249 177.584 -0.428 0.000 1.229 130 A CA -0.359 51.604 52.037 -0.123 0.000 0.851 130 A CB -0.020 19.033 19.000 0.087 0.000 1.165 130 A HN 0.498 nan 8.150 nan 0.000 0.513 131 F N 0.560 120.299 119.950 -0.353 0.000 2.507 131 F HA 0.653 5.186 4.527 0.010 0.000 0.327 131 F C 0.655 176.114 175.800 -0.567 0.000 1.068 131 F CA -0.297 57.366 58.000 -0.561 0.000 0.965 131 F CB 2.678 41.132 39.000 -0.910 0.000 1.192 131 F HN 0.384 nan 8.300 nan 0.000 0.476 132 T N 3.977 118.369 114.554 -0.271 0.000 2.985 132 T HA 0.589 4.946 4.350 0.012 0.000 0.315 132 T C -0.790 173.757 174.700 -0.255 0.000 1.001 132 T CA -0.505 61.461 62.100 -0.224 0.000 1.016 132 T CB 0.463 69.265 68.868 -0.110 0.000 0.993 132 T HN 0.309 nan 8.240 nan 0.000 0.454 133 L N 2.521 123.574 121.223 -0.284 0.000 2.342 133 L HA 0.809 5.156 4.340 0.012 0.000 0.271 133 L C -0.579 176.158 176.870 -0.222 0.000 1.008 133 L CA -1.398 53.289 54.840 -0.255 0.000 0.818 133 L CB 2.136 44.027 42.059 -0.280 0.000 1.296 133 L HN 0.268 nan 8.230 nan 0.000 0.427 134 V N 3.850 123.648 119.914 -0.193 0.000 2.350 134 V HA 0.354 4.481 4.120 0.012 0.000 0.285 134 V C 0.019 175.981 176.094 -0.220 0.000 1.014 134 V CA -0.362 61.746 62.300 -0.319 0.000 0.831 134 V CB 1.622 33.246 31.823 -0.332 0.000 1.000 134 V HN 0.490 nan 8.190 nan 0.000 0.433 135 L N 6.166 127.231 121.223 -0.264 0.000 2.265 135 L HA 0.568 4.915 4.340 0.012 0.000 0.288 135 L C 0.417 177.197 176.870 -0.151 0.000 1.058 135 L CA -0.267 54.476 54.840 -0.162 0.000 0.809 135 L CB 0.836 42.793 42.059 -0.170 0.000 1.179 135 L HN 0.568 nan 8.230 nan 0.000 0.429 136 R N 2.061 122.523 120.500 -0.063 0.000 2.720 136 R HA 0.365 4.712 4.340 0.012 0.000 0.272 136 R C -0.217 176.098 176.300 0.024 0.000 0.991 136 R CA -0.866 55.224 56.100 -0.017 0.000 1.010 136 R CB 1.155 31.461 30.300 0.010 0.000 1.141 136 R HN 0.536 nan 8.270 nan 0.000 0.494 137 E N -0.329 119.901 120.200 0.051 0.000 2.389 137 E HA -0.169 4.188 4.350 0.012 0.000 0.243 137 E C -0.840 175.799 176.600 0.066 0.000 1.154 137 E CA 0.111 56.547 56.400 0.060 0.000 0.723 137 E CB -1.157 28.572 29.700 0.049 0.000 1.261 137 E HN 0.198 nan 8.360 nan 0.000 0.390 138 V N 1.704 121.673 119.914 0.092 0.000 2.479 138 V HA -0.016 4.111 4.120 0.012 0.000 0.281 138 V C 1.640 177.798 176.094 0.107 0.000 1.031 138 V CA 1.003 63.373 62.300 0.116 0.000 1.038 138 V CB 1.399 33.351 31.823 0.215 0.000 0.981 138 V HN 0.472 nan 8.190 nan 0.000 0.478 139 S N 2.778 118.522 115.700 0.073 0.000 2.501 139 S HA 0.064 4.542 4.470 0.012 0.000 0.220 139 S C 0.863 175.485 174.600 0.037 0.000 0.997 139 S CA 0.271 58.500 58.200 0.049 0.000 0.919 139 S CB -0.070 63.150 63.200 0.034 0.000 0.778 139 S HN 0.700 nan 8.310 nan 0.000 0.523 140 N N 1.174 119.902 118.700 0.048 0.000 2.725 140 N HA 0.277 5.024 4.740 0.012 0.000 0.248 140 N C 0.498 176.023 175.510 0.025 0.000 1.402 140 N CA -0.350 52.711 53.050 0.018 0.000 0.766 140 N CB 0.990 39.482 38.487 0.007 0.000 1.223 140 N HN 0.386 nan 8.380 nan 0.000 0.515 141 R N 1.167 121.649 120.500 -0.030 0.000 2.112 141 R HA -0.170 4.177 4.340 0.012 0.000 0.242 141 R C 0.374 176.556 176.300 -0.196 0.000 1.137 141 R CA 2.159 58.134 56.100 -0.207 0.000 0.944 141 R CB 0.100 30.036 30.300 -0.607 0.000 0.857 141 R HN 0.240 nan 8.270 nan 0.000 0.435 142 D N 0.171 120.470 120.400 -0.168 0.000 2.133 142 D HA -0.192 4.455 4.640 0.012 0.000 0.195 142 D C 1.519 177.788 176.300 -0.053 0.000 0.997 142 D CA 1.766 55.698 54.000 -0.114 0.000 0.840 142 D CB -0.496 40.253 40.800 -0.085 0.000 0.947 142 D HN 0.373 nan 8.370 nan 0.000 0.452 143 D N -0.392 119.989 120.400 -0.031 0.000 2.097 143 D HA -0.115 4.532 4.640 0.012 0.000 0.195 143 D C 2.019 178.313 176.300 -0.010 0.000 0.989 143 D CA 0.786 54.774 54.000 -0.021 0.000 0.827 143 D CB -0.058 40.732 40.800 -0.016 0.000 0.966 143 D HN 0.014 nan 8.370 nan 0.000 0.456 144 V N 0.994 120.939 119.914 0.051 0.000 2.343 144 V HA -0.195 3.932 4.120 0.012 0.000 0.247 144 V C 2.441 178.559 176.094 0.040 0.000 1.051 144 V CA 1.772 64.120 62.300 0.080 0.000 1.036 144 V CB -0.515 31.473 31.823 0.275 0.000 0.654 144 V HN 0.275 nan 8.190 nan 0.000 0.451 145 E N -0.089 120.191 120.200 0.134 0.000 2.038 145 E HA -0.321 4.036 4.350 0.012 0.000 0.195 145 E C 2.283 178.861 176.600 -0.036 0.000 1.000 145 E CA 1.830 58.287 56.400 0.096 0.000 0.803 145 E CB -0.192 29.556 29.700 0.081 0.000 0.750 145 E HN 0.582 nan 8.360 nan 0.000 0.448 146 Q N 1.203 120.983 119.800 -0.034 0.000 2.124 146 Q HA -0.136 4.211 4.340 0.012 0.000 0.202 146 Q C 1.993 177.916 176.000 -0.128 0.000 0.977 146 Q CA 1.553 57.326 55.803 -0.050 0.000 0.850 146 Q CB -0.059 28.657 28.738 -0.037 0.000 0.901 146 Q HN 0.114 nan 8.270 nan 0.000 0.429 147 R N -0.608 119.791 120.500 -0.169 0.000 2.092 147 R HA -0.039 4.308 4.340 0.012 0.000 0.231 147 R C 2.352 178.442 176.300 -0.350 0.000 1.119 147 R CA 1.329 57.264 56.100 -0.275 0.000 0.970 147 R CB -0.333 29.845 30.300 -0.204 0.000 0.864 147 R HN 0.290 nan 8.270 nan 0.000 0.440 148 L N 0.348 121.328 121.223 -0.406 0.000 2.046 148 L HA -0.191 4.156 4.340 0.012 0.000 0.208 148 L C 2.315 178.931 176.870 -0.422 0.000 1.077 148 L CA 1.302 55.759 54.840 -0.638 0.000 0.747 148 L CB -0.332 40.877 42.059 -1.416 0.000 0.896 148 L HN 0.194 nan 8.230 nan 0.000 0.432 149 I N -0.271 120.160 120.570 -0.232 0.000 2.252 149 I HA -0.284 3.893 4.170 0.012 0.000 0.245 149 I C 2.015 178.119 176.117 -0.023 0.000 1.102 149 I CA 1.179 62.493 61.300 0.024 0.000 1.385 149 I CB -0.356 37.700 38.000 0.092 0.000 1.064 149 I HN 0.257 nan 8.210 nan 0.000 0.414 150 D N 0.926 121.249 120.400 -0.128 0.000 2.144 150 D HA -0.122 4.526 4.640 0.012 0.000 0.199 150 D C 2.217 178.454 176.300 -0.104 0.000 0.984 150 D CA 1.262 55.182 54.000 -0.133 0.000 0.834 150 D CB -0.178 40.442 40.800 -0.300 0.000 0.955 150 D HN 0.332 nan 8.370 nan 0.000 0.465 151 I N 0.264 120.706 120.570 -0.213 0.000 2.315 151 I HA -0.261 3.916 4.170 0.012 0.000 0.248 151 I C 2.270 178.420 176.117 0.054 0.000 1.117 151 I CA 0.449 61.723 61.300 -0.044 0.000 1.404 151 I CB -0.116 37.813 38.000 -0.119 0.000 1.071 151 I HN 0.073 nan 8.210 nan 0.000 0.419 152 C N 0.121 119.451 119.300 0.050 0.000 2.413 152 C HA -0.138 4.329 4.460 0.012 0.000 0.276 152 C C 2.844 177.867 174.990 0.055 0.000 1.248 152 C CA 0.841 59.920 59.018 0.101 0.000 1.742 152 C CB -0.680 27.159 27.740 0.165 0.000 2.017 152 C HN 0.359 nan 8.230 nan 0.000 0.481 153 V N 0.322 120.267 119.914 0.052 0.000 2.302 153 V HA -0.110 4.017 4.120 0.012 0.000 0.243 153 V C 2.115 178.223 176.094 0.024 0.000 1.036 153 V CA 1.794 64.108 62.300 0.024 0.000 1.020 153 V CB -0.489 31.360 31.823 0.043 0.000 0.657 153 V HN 0.530 nan 8.190 nan 0.000 0.453 154 K N -0.373 120.103 120.400 0.127 0.000 2.354 154 K HA 0.419 4.747 4.320 0.012 0.000 0.194 154 K C 1.048 177.838 176.600 0.317 0.000 1.038 154 K CA 0.617 57.020 56.287 0.192 0.000 1.052 154 K CB 0.734 33.359 32.500 0.208 0.000 0.861 154 K HN 0.513 nan 8.250 nan 0.000 0.535 155 G N 1.350 110.347 108.800 0.329 0.000 2.642 155 G HA2 -0.250 3.717 3.960 0.012 0.000 0.231 155 G HA3 -0.250 3.717 3.960 0.012 0.000 0.231 155 G C -0.444 174.578 174.900 0.203 0.000 1.338 155 G CA -0.354 44.944 45.100 0.331 0.000 0.883 155 G HN 0.356 nan 8.290 nan 0.000 0.570 156 V N -4.053 115.881 119.914 0.034 0.000 3.130 156 V HA 0.860 4.987 4.120 0.012 0.000 0.310 156 V C -2.770 173.212 176.094 -0.187 0.000 1.158 156 V CA -2.107 60.171 62.300 -0.037 0.000 1.029 156 V CB 2.011 33.818 31.823 -0.028 0.000 1.057 156 V HN 0.802 nan 8.190 nan 0.000 0.436 157 P HA 0.201 nan 4.420 nan 0.000 0.267 157 P C -0.396 176.620 177.300 -0.473 0.000 1.205 157 P CA 0.294 63.066 63.100 -0.547 0.000 0.765 157 P CB 0.156 31.262 31.700 -0.990 0.000 0.828 158 N N 2.726 121.216 118.700 -0.350 0.000 2.878 158 N HA 0.008 4.755 4.740 0.012 0.000 0.282 158 N C -0.601 174.892 175.510 -0.028 0.000 1.284 158 N CA -0.097 52.855 53.050 -0.163 0.000 1.053 158 N CB -1.106 37.314 38.487 -0.113 0.000 1.382 158 N HN 0.362 nan 8.380 nan 0.000 0.529 159 Y N -0.192 120.122 120.300 0.024 0.000 2.550 159 Y HA 0.035 4.592 4.550 0.012 0.000 0.343 159 Y C 0.591 176.442 175.900 -0.082 0.000 1.245 159 Y CA -0.521 57.623 58.100 0.073 0.000 1.462 159 Y CB 0.447 38.898 38.460 -0.015 0.000 1.340 159 Y HN 0.053 nan 8.280 nan 0.000 0.604 160 F N 1.245 121.325 119.950 0.216 0.000 2.427 160 F HA 0.274 4.806 4.527 0.007 0.000 0.352 160 F C 1.066 176.605 175.800 -0.436 0.000 1.100 160 F CA -0.259 57.538 58.000 -0.338 0.000 1.191 160 F CB 0.464 39.352 39.000 -0.187 0.000 1.128 160 F HN 0.517 nan 8.300 nan 0.000 0.533 161 G N 1.520 109.610 108.800 -1.183 0.000 2.606 161 G HA2 0.342 4.309 3.960 0.012 0.000 0.252 161 G HA3 0.342 4.309 3.960 0.012 0.000 0.252 161 G C 0.875 175.536 174.900 -0.398 0.000 1.206 161 G CA -0.127 44.658 45.100 -0.525 0.000 0.861 161 G HN 0.918 nan 8.290 nan 0.000 0.561 162 A N -0.140 122.367 122.820 -0.522 0.000 1.917 162 A HA -0.183 4.144 4.320 0.012 0.000 0.219 162 A C 2.252 179.719 177.584 -0.196 0.000 1.182 162 A CA 2.159 53.923 52.037 -0.455 0.000 0.633 162 A CB -0.584 18.020 19.000 -0.659 0.000 0.819 162 A HN 0.653 nan 8.150 nan 0.000 0.448 163 Q N -0.047 119.661 119.800 -0.153 0.000 2.268 163 Q HA -0.269 4.078 4.340 0.012 0.000 0.210 163 Q C 2.026 177.987 176.000 -0.064 0.000 0.988 163 Q CA 2.187 57.965 55.803 -0.041 0.000 0.883 163 Q CB -0.299 28.488 28.738 0.082 0.000 0.911 163 Q HN 0.572 nan 8.270 nan 0.000 0.430 164 R N -0.302 120.035 120.500 -0.273 0.000 2.237 164 R HA -0.066 4.281 4.340 0.012 0.000 0.219 164 R C 1.095 177.051 176.300 -0.573 0.000 1.080 164 R CA 1.107 56.937 56.100 -0.450 0.000 0.995 164 R CB -0.546 29.299 30.300 -0.758 0.000 0.875 164 R HN 0.289 nan 8.270 nan 0.000 0.462 165 F N -0.187 119.778 119.950 0.024 0.000 2.641 165 F HA 0.417 4.951 4.527 0.013 0.000 0.302 165 F C 1.137 176.970 175.800 0.056 0.000 1.098 165 F CA 0.160 58.180 58.000 0.033 0.000 1.318 165 F CB 0.266 39.251 39.000 -0.024 0.000 1.035 165 F HN 0.210 nan 8.300 nan 0.000 0.551 166 G N 1.607 110.491 108.800 0.140 0.000 2.819 166 G HA2 -0.295 3.673 3.960 0.012 0.000 0.682 166 G HA3 -0.295 3.673 3.960 0.012 0.000 0.682 166 G C -0.413 174.518 174.900 0.051 0.000 1.481 166 G CA -0.776 44.382 45.100 0.098 0.000 0.904 166 G HN 0.312 nan 8.290 nan 0.000 0.563 167 I N 1.446 122.020 120.570 0.007 0.000 2.683 167 I HA 0.350 4.527 4.170 0.012 0.000 0.286 167 I C 1.703 177.821 176.117 0.002 0.000 1.175 167 I CA 1.818 63.110 61.300 -0.013 0.000 1.429 167 I CB 0.223 38.203 38.000 -0.032 0.000 1.371 167 I HN 2.488 nan 8.210 nan 0.000 0.569 168 G N 4.566 113.361 108.800 -0.008 0.000 2.186 168 G HA2 -0.274 3.693 3.960 0.012 0.000 0.266 168 G HA3 -0.274 3.693 3.960 0.012 0.000 0.266 168 G C 1.021 175.926 174.900 0.007 0.000 0.982 168 G CA 0.389 45.486 45.100 -0.005 0.000 0.670 168 G HN 2.002 nan 8.290 nan 0.000 0.533 169 G N -1.156 107.664 108.800 0.035 0.000 2.143 169 G HA2 -0.035 3.932 3.960 0.012 0.000 0.248 169 G HA3 -0.035 3.932 3.960 0.012 0.000 0.248 169 G C 1.638 176.579 174.900 0.068 0.000 0.991 169 G CA 1.691 46.829 45.100 0.064 0.000 0.689 169 G HN 2.258 nan 8.290 nan 0.000 0.522 170 S N -0.037 115.706 115.700 0.072 0.000 2.400 170 S HA -0.161 4.316 4.470 0.012 0.000 0.232 170 S C 2.015 176.702 174.600 0.144 0.000 1.025 170 S CA 1.576 59.825 58.200 0.083 0.000 0.993 170 S CB -0.216 63.035 63.200 0.086 0.000 0.808 170 S HN 0.478 nan 8.310 nan 0.000 0.478 171 N N 1.593 120.431 118.700 0.230 0.000 2.188 171 N HA 0.036 4.783 4.740 0.012 0.000 0.184 171 N C 1.628 177.255 175.510 0.195 0.000 1.018 171 N CA 1.106 54.385 53.050 0.382 0.000 0.858 171 N CB -0.655 38.096 38.487 0.441 0.000 0.989 171 N HN 0.405 nan 8.380 nan 0.000 0.426 172 L N 1.599 122.920 121.223 0.164 0.000 2.072 172 L HA -0.043 4.304 4.340 0.012 0.000 0.205 172 L C 2.348 179.170 176.870 -0.079 0.000 1.079 172 L CA 1.550 56.430 54.840 0.067 0.000 0.752 172 L CB -0.810 41.263 42.059 0.023 0.000 0.906 172 L HN 0.158 nan 8.230 nan 0.000 0.436 173 Q N -0.564 119.185 119.800 -0.086 0.000 2.061 173 Q HA -0.190 4.157 4.340 0.012 0.000 0.204 173 Q C 2.025 177.855 176.000 -0.284 0.000 0.984 173 Q CA 1.957 57.679 55.803 -0.136 0.000 0.846 173 Q CB -0.547 28.141 28.738 -0.084 0.000 0.902 173 Q HN 0.616 nan 8.270 nan 0.000 0.421 174 G N 0.155 108.672 108.800 -0.472 0.000 2.422 174 G HA2 -0.237 3.730 3.960 0.012 0.000 0.218 174 G HA3 -0.237 3.730 3.960 0.012 0.000 0.218 174 G C 1.436 175.580 174.900 -1.261 0.000 1.146 174 G CA 0.942 45.326 45.100 -1.195 0.000 0.769 174 G HN 0.515 nan 8.290 nan 0.000 0.547 175 A N 0.400 122.804 122.820 -0.693 0.000 1.898 175 A HA -0.032 4.296 4.320 0.012 0.000 0.216 175 A C 2.338 179.842 177.584 -0.133 0.000 1.181 175 A CA 1.813 53.741 52.037 -0.183 0.000 0.620 175 A CB -0.376 18.626 19.000 0.003 0.000 0.819 175 A HN 0.442 nan 8.150 nan 0.000 0.442 176 Q N -0.654 119.050 119.800 -0.160 0.000 2.079 176 Q HA -0.132 4.215 4.340 0.012 0.000 0.200 176 Q C 2.353 178.295 176.000 -0.097 0.000 0.974 176 Q CA 1.449 57.184 55.803 -0.114 0.000 0.840 176 Q CB -0.167 28.508 28.738 -0.105 0.000 0.898 176 Q HN 0.599 nan 8.270 nan 0.000 0.430 177 R N -0.411 120.010 120.500 -0.132 0.000 2.075 177 R HA -0.158 4.189 4.340 0.012 0.000 0.232 177 R C 1.986 178.299 176.300 0.021 0.000 1.126 177 R CA 1.361 57.413 56.100 -0.080 0.000 0.963 177 R CB -0.338 29.885 30.300 -0.128 0.000 0.858 177 R HN 0.360 nan 8.270 nan 0.000 0.435 178 W N 1.626 122.780 121.300 -0.244 0.000 2.358 178 W HA -0.074 4.592 4.660 0.010 0.000 0.303 178 W C 2.003 178.492 176.519 -0.050 0.000 1.208 178 W CA 1.154 58.427 57.345 -0.120 0.000 1.274 178 W CB -0.623 28.771 29.460 -0.109 0.000 1.138 178 W HN 0.083 nan 8.180 nan 0.000 0.515 179 A N 0.107 122.879 122.820 -0.081 0.000 2.019 179 A HA -0.232 4.095 4.320 0.012 0.000 0.219 179 A C 1.897 179.425 177.584 -0.092 0.000 1.164 179 A CA 1.738 53.654 52.037 -0.202 0.000 0.644 179 A CB -0.693 18.206 19.000 -0.170 0.000 0.805 179 A HN 0.554 nan 8.150 nan 0.000 0.449 180 Q N -0.386 119.399 119.800 -0.026 0.000 2.472 180 Q HA 0.014 4.361 4.340 0.012 0.000 0.208 180 Q C 0.423 176.438 176.000 0.025 0.000 0.958 180 Q CA 0.956 56.755 55.803 -0.007 0.000 0.932 180 Q CB 0.032 28.766 28.738 -0.006 0.000 1.007 180 Q HN 0.792 nan 8.270 nan 0.000 0.508 181 T N -5.531 109.066 114.554 0.071 0.000 2.916 181 T HA 0.413 4.770 4.350 0.012 0.000 0.292 181 T C 0.442 175.219 174.700 0.129 0.000 1.055 181 T CA -0.167 61.995 62.100 0.104 0.000 1.009 181 T CB 1.395 70.349 68.868 0.144 0.000 1.118 181 T HN 0.064 nan 8.240 nan 0.000 0.497 182 N N 0.054 118.824 118.700 0.115 0.000 2.336 182 N HA 0.215 4.962 4.740 0.012 0.000 0.189 182 N C 0.829 176.453 175.510 0.191 0.000 1.113 182 N CA 0.112 53.235 53.050 0.121 0.000 0.858 182 N CB -0.390 38.142 38.487 0.076 0.000 0.970 182 N HN 0.820 nan 8.380 nan 0.000 0.471 183 T N 3.068 117.749 114.554 0.212 0.000 2.934 183 T HA 0.181 4.538 4.350 0.012 0.000 0.306 183 T C -2.044 172.835 174.700 0.299 0.000 1.042 183 T CA -0.523 61.696 62.100 0.198 0.000 1.145 183 T CB 1.315 70.272 68.868 0.149 0.000 0.982 183 T HN 0.409 nan 8.240 nan 0.000 0.544 184 P HA 0.405 nan 4.420 nan 0.000 0.282 184 P C -1.060 176.221 177.300 -0.032 0.000 1.287 184 P CA -0.567 62.654 63.100 0.201 0.000 0.792 184 P CB 0.788 32.566 31.700 0.130 0.000 1.163 185 V N 2.430 122.247 119.914 -0.162 0.000 2.409 185 V HA 0.178 4.305 4.120 0.012 0.000 0.291 185 V C 1.772 177.736 176.094 -0.217 0.000 1.020 185 V CA -0.616 61.459 62.300 -0.376 0.000 0.848 185 V CB 1.293 32.613 31.823 -0.839 0.000 0.990 185 V HN 0.652 nan 8.190 nan 0.000 0.430 186 R N 3.711 124.102 120.500 -0.181 0.000 2.107 186 R HA -0.081 4.267 4.340 0.012 0.000 0.223 186 R C 0.632 176.846 176.300 -0.144 0.000 1.138 186 R CA 1.076 57.101 56.100 -0.125 0.000 0.900 186 R CB -0.841 29.398 30.300 -0.101 0.000 0.814 186 R HN 0.644 nan 8.270 nan 0.000 0.437 187 D N 1.020 121.310 120.400 -0.184 0.000 2.531 187 D HA -0.055 4.592 4.640 0.012 0.000 0.239 187 D C 0.978 177.166 176.300 -0.186 0.000 1.144 187 D CA 0.178 54.070 54.000 -0.179 0.000 0.869 187 D CB 0.781 41.447 40.800 -0.223 0.000 1.160 187 D HN 0.104 nan 8.370 nan 0.000 0.484 188 R N 3.389 123.824 120.500 -0.108 0.000 2.115 188 R HA -0.058 4.289 4.340 0.012 0.000 0.226 188 R C 1.353 177.618 176.300 -0.059 0.000 1.100 188 R CA 0.596 56.654 56.100 -0.071 0.000 0.980 188 R CB -0.398 29.884 30.300 -0.031 0.000 0.875 188 R HN 0.597 nan 8.270 nan 0.000 0.445 189 N N 0.566 119.239 118.700 -0.044 0.000 2.166 189 N HA -0.128 4.620 4.740 0.012 0.000 0.186 189 N C 1.735 177.274 175.510 0.047 0.000 1.019 189 N CA 1.034 54.123 53.050 0.064 0.000 0.856 189 N CB -0.061 38.472 38.487 0.076 0.000 0.993 189 N HN 0.038 nan 8.380 nan 0.000 0.426 190 K N 0.978 121.219 120.400 -0.266 0.000 2.057 190 K HA 0.034 4.361 4.320 0.012 0.000 0.206 190 K C 2.201 178.422 176.600 -0.632 0.000 1.050 190 K CA 0.568 56.432 56.287 -0.705 0.000 0.935 190 K CB -0.261 31.589 32.500 -1.082 0.000 0.715 190 K HN 0.309 nan 8.250 nan 0.000 0.439 191 R N 0.249 120.545 120.500 -0.340 0.000 2.097 191 R HA -0.120 4.227 4.340 0.012 0.000 0.236 191 R C 2.731 179.124 176.300 0.156 0.000 1.135 191 R CA 2.151 58.223 56.100 -0.046 0.000 0.934 191 R CB -0.514 29.794 30.300 0.014 0.000 0.846 191 R HN 0.256 nan 8.270 nan 0.000 0.431 192 S N 0.254 115.993 115.700 0.064 0.000 2.353 192 S HA -0.143 4.334 4.470 0.012 0.000 0.222 192 S C 1.709 176.334 174.600 0.042 0.000 1.035 192 S CA 1.448 59.664 58.200 0.027 0.000 1.025 192 S CB -0.383 62.764 63.200 -0.089 0.000 0.902 192 S HN 0.216 nan 8.310 nan 0.000 0.440 193 F N 0.342 120.292 119.950 0.000 0.000 2.154 193 F HA -0.169 4.369 4.527 0.017 0.000 0.301 193 F C 2.119 178.074 175.800 0.258 0.000 1.087 193 F CA 1.128 59.163 58.000 0.059 0.000 1.274 193 F CB -0.349 38.642 39.000 -0.014 0.000 1.009 193 F HN 0.291 nan 8.300 nan 0.000 0.485 194 W N -0.008 121.468 121.300 0.293 0.000 2.407 194 W HA -0.003 4.663 4.660 0.011 0.000 0.305 194 W C 2.287 178.945 176.519 0.232 0.000 1.196 194 W CA 0.594 58.109 57.345 0.283 0.000 1.311 194 W CB -1.395 28.296 29.460 0.385 0.000 1.135 194 W HN -0.004 nan 8.180 nan 0.000 0.514 195 L N -0.065 121.439 121.223 0.468 0.000 2.083 195 L HA -0.222 4.125 4.340 0.012 0.000 0.209 195 L C 2.683 179.620 176.870 0.111 0.000 1.083 195 L CA 1.669 56.653 54.840 0.239 0.000 0.752 195 L CB -1.138 41.041 42.059 0.200 0.000 0.899 195 L HN -0.068 nan 8.230 nan 0.000 0.433 196 S N -0.174 115.576 115.700 0.083 0.000 2.356 196 S HA -0.182 4.295 4.470 0.012 0.000 0.223 196 S C 2.152 176.709 174.600 -0.072 0.000 1.032 196 S CA 1.269 59.438 58.200 -0.052 0.000 1.005 196 S CB -0.098 63.032 63.200 -0.115 0.000 0.867 196 S HN 0.431 nan 8.310 nan 0.000 0.449 197 A N 1.195 124.063 122.820 0.080 0.000 1.933 197 A HA 0.218 4.545 4.320 0.012 0.000 0.218 197 A C 2.426 180.142 177.584 0.220 0.000 1.175 197 A CA 1.828 53.974 52.037 0.182 0.000 0.628 197 A CB -1.270 17.936 19.000 0.344 0.000 0.814 197 A HN 0.744 nan 8.150 nan 0.000 0.444 198 A N 0.953 123.850 122.820 0.129 0.000 1.873 198 A HA -0.156 4.171 4.320 0.012 0.000 0.215 198 A C 2.225 179.822 177.584 0.021 0.000 1.186 198 A CA 1.672 53.746 52.037 0.062 0.000 0.616 198 A CB -0.530 18.486 19.000 0.027 0.000 0.823 198 A HN 0.702 nan 8.150 nan 0.000 0.442 199 R N -0.682 119.804 120.500 -0.024 0.000 2.092 199 R HA -0.005 4.343 4.340 0.012 0.000 0.231 199 R C 2.049 178.308 176.300 -0.068 0.000 1.119 199 R CA 1.751 57.811 56.100 -0.068 0.000 0.970 199 R CB -0.739 29.500 30.300 -0.102 0.000 0.864 199 R HN 0.300 nan 8.270 nan 0.000 0.440 200 S N 1.194 116.779 115.700 -0.191 0.000 2.383 200 S HA -0.024 4.453 4.470 0.012 0.000 0.227 200 S C 2.183 176.935 174.600 0.254 0.000 1.026 200 S CA 1.027 59.004 58.200 -0.371 0.000 0.981 200 S CB -0.129 62.465 63.200 -1.010 0.000 0.818 200 S HN 0.568 nan 8.310 nan 0.000 0.472 201 A N 1.477 124.485 122.820 0.313 0.000 1.930 201 A HA 0.042 4.369 4.320 0.012 0.000 0.217 201 A C 2.073 179.707 177.584 0.083 0.000 1.175 201 A CA 0.987 53.118 52.037 0.158 0.000 0.627 201 A CB -0.636 18.331 19.000 -0.054 0.000 0.815 201 A HN 0.447 nan 8.150 nan 0.000 0.443 202 L N -1.968 119.293 121.223 0.064 0.000 2.056 202 L HA -0.135 4.212 4.340 0.012 0.000 0.207 202 L C 2.498 179.393 176.870 0.042 0.000 1.078 202 L CA 1.641 56.486 54.840 0.008 0.000 0.749 202 L CB -0.646 41.384 42.059 -0.048 0.000 0.901 202 L HN 0.528 nan 8.230 nan 0.000 0.433 203 F N 1.579 121.536 119.950 0.011 0.000 2.095 203 F HA -0.244 4.293 4.527 0.016 0.000 0.298 203 F C 2.314 178.204 175.800 0.150 0.000 1.104 203 F CA 1.756 59.801 58.000 0.076 0.000 1.232 203 F CB -0.340 38.793 39.000 0.221 0.000 0.987 203 F HN 0.070 nan 8.300 nan 0.000 0.475 204 N N 0.496 119.339 118.700 0.239 0.000 2.149 204 N HA -0.234 4.513 4.740 0.012 0.000 0.188 204 N C 1.864 177.353 175.510 -0.036 0.000 1.019 204 N CA 1.548 54.696 53.050 0.162 0.000 0.857 204 N CB -0.604 38.016 38.487 0.220 0.000 0.997 204 N HN 0.576 nan 8.380 nan 0.000 0.426 205 Q N 0.136 119.894 119.800 -0.069 0.000 2.123 205 Q HA 0.049 4.396 4.340 0.012 0.000 0.199 205 Q C 1.934 177.869 176.000 -0.108 0.000 0.966 205 Q CA 0.862 56.606 55.803 -0.099 0.000 0.845 205 Q CB 0.015 28.697 28.738 -0.094 0.000 0.907 205 Q HN 0.359 nan 8.270 nan 0.000 0.439 206 I N -0.262 120.219 120.570 -0.148 0.000 2.226 206 I HA -0.254 3.923 4.170 0.012 0.000 0.245 206 I C 2.111 178.168 176.117 -0.101 0.000 1.100 206 I CA 0.730 61.946 61.300 -0.139 0.000 1.374 206 I CB -0.166 37.747 38.000 -0.144 0.000 1.057 206 I HN 0.102 nan 8.210 nan 0.000 0.413 207 V N 1.065 120.819 119.914 -0.268 0.000 2.343 207 V HA -0.290 3.837 4.120 0.012 0.000 0.247 207 V C 2.748 178.803 176.094 -0.064 0.000 1.051 207 V CA 1.954 64.103 62.300 -0.251 0.000 1.036 207 V CB -1.019 30.497 31.823 -0.511 0.000 0.654 207 V HN 0.494 nan 8.190 nan 0.000 0.451 208 A N -0.502 122.338 122.820 0.034 0.000 1.908 208 A HA -0.231 4.096 4.320 0.012 0.000 0.218 208 A C 2.221 179.819 177.584 0.024 0.000 1.181 208 A CA 1.815 53.880 52.037 0.047 0.000 0.627 208 A CB -0.424 18.556 19.000 -0.032 0.000 0.818 208 A HN 0.515 nan 8.150 nan 0.000 0.445 209 E N -0.531 119.692 120.200 0.037 0.000 2.047 209 E HA -0.187 4.170 4.350 0.012 0.000 0.191 209 E C 2.165 178.900 176.600 0.224 0.000 0.987 209 E CA 1.347 57.813 56.400 0.109 0.000 0.799 209 E CB -0.363 29.372 29.700 0.058 0.000 0.752 209 E HN 0.642 nan 8.360 nan 0.000 0.449 210 R N 0.697 121.370 120.500 0.288 0.000 2.127 210 R HA -0.054 4.293 4.340 0.012 0.000 0.238 210 R C 2.364 178.640 176.300 -0.040 0.000 1.134 210 R CA 0.787 56.941 56.100 0.091 0.000 0.975 210 R CB -0.295 30.007 30.300 0.003 0.000 0.865 210 R HN 0.120 nan 8.270 nan 0.000 0.447 211 L N 0.287 121.492 121.223 -0.030 0.000 2.456 211 L HA -0.081 4.266 4.340 0.012 0.000 0.224 211 L C 1.655 178.507 176.870 -0.030 0.000 1.148 211 L CA 1.035 55.841 54.840 -0.056 0.000 0.825 211 L CB -0.154 41.867 42.059 -0.062 0.000 0.937 211 L HN 0.154 nan 8.230 nan 0.000 0.450 212 K N -0.049 120.350 120.400 -0.001 0.000 2.459 212 K HA 0.033 4.360 4.320 0.012 0.000 0.193 212 K C 0.499 177.095 176.600 -0.008 0.000 1.030 212 K CA 0.174 56.465 56.287 0.006 0.000 1.026 212 K CB 0.208 32.726 32.500 0.029 0.000 0.809 212 K HN 0.261 nan 8.250 nan 0.000 0.504 213 K N 0.138 120.516 120.400 -0.036 0.000 2.138 213 K HA 0.145 4.473 4.320 0.012 0.000 0.251 213 K C 1.150 177.720 176.600 -0.049 0.000 1.015 213 K CA -0.161 56.091 56.287 -0.057 0.000 0.917 213 K CB 0.908 33.336 32.500 -0.120 0.000 1.021 213 K HN -0.070 nan 8.250 nan 0.000 0.485 214 A N 1.157 123.950 122.820 -0.044 0.000 1.877 214 A HA -0.152 4.175 4.320 0.012 0.000 0.216 214 A C 0.580 178.140 177.584 -0.040 0.000 1.186 214 A CA 1.697 53.713 52.037 -0.035 0.000 0.620 214 A CB -0.185 18.798 19.000 -0.028 0.000 0.822 214 A HN 0.760 nan 8.150 nan 0.000 0.443 215 D N -1.358 119.011 120.400 -0.052 0.000 2.453 215 D HA 0.449 5.096 4.640 0.012 0.000 0.238 215 D C 0.851 177.108 176.300 -0.072 0.000 1.088 215 D CA -0.313 53.657 54.000 -0.051 0.000 0.854 215 D CB 1.309 42.084 40.800 -0.042 0.000 1.076 215 D HN -0.089 nan 8.370 nan 0.000 0.533 216 V N 3.967 123.838 119.914 -0.071 0.000 2.287 216 V HA -0.198 3.929 4.120 0.012 0.000 0.248 216 V C 1.610 177.652 176.094 -0.085 0.000 1.053 216 V CA 1.524 63.771 62.300 -0.089 0.000 1.027 216 V CB -0.582 31.188 31.823 -0.088 0.000 0.646 216 V HN 0.686 nan 8.190 nan 0.000 0.447 217 N N 0.020 118.688 118.700 -0.053 0.000 2.346 217 N HA 0.049 4.796 4.740 0.012 0.000 0.225 217 N C 0.577 176.066 175.510 -0.037 0.000 1.144 217 N CA -0.206 52.824 53.050 -0.035 0.000 0.837 217 N CB 0.131 38.621 38.487 0.006 0.000 1.069 217 N HN 0.504 nan 8.380 nan 0.000 0.487 218 Q N 1.633 121.398 119.800 -0.059 0.000 2.294 218 Q HA 0.163 4.510 4.340 0.012 0.000 0.257 218 Q C -0.646 175.315 176.000 -0.064 0.000 0.955 218 Q CA -0.343 55.428 55.803 -0.054 0.000 0.936 218 Q CB 1.005 29.705 28.738 -0.062 0.000 1.188 218 Q HN 0.002 nan 8.270 nan 0.000 0.420 219 V N 5.147 125.038 119.914 -0.039 0.000 2.614 219 V HA 0.195 4.322 4.120 0.012 0.000 0.291 219 V C 0.323 176.396 176.094 -0.035 0.000 1.049 219 V CA -0.214 62.065 62.300 -0.036 0.000 1.038 219 V CB 0.909 32.726 31.823 -0.010 0.000 0.980 219 V HN 0.636 nan 8.190 nan 0.000 0.481 220 V N 1.282 121.171 119.914 -0.041 0.000 2.960 220 V HA 0.634 4.761 4.120 0.012 0.000 0.315 220 V C -0.282 175.812 176.094 -0.001 0.000 1.087 220 V CA -1.180 61.103 62.300 -0.029 0.000 0.982 220 V CB 1.891 33.681 31.823 -0.055 0.000 1.039 220 V HN 0.761 nan 8.190 nan 0.000 0.437 221 D N 1.807 122.216 120.400 0.014 0.000 2.533 221 D HA 0.423 5.070 4.640 0.012 0.000 0.236 221 D C 1.293 177.618 176.300 0.042 0.000 1.137 221 D CA 2.302 56.322 54.000 0.034 0.000 0.867 221 D CB 0.625 41.445 40.800 0.034 0.000 1.170 221 D HN 1.652 nan 8.370 nan 0.000 0.474 222 G N 3.068 111.905 108.800 0.061 0.000 2.175 222 G HA2 -0.251 3.716 3.960 0.012 0.000 0.244 222 G HA3 -0.251 3.716 3.960 0.012 0.000 0.244 222 G C 0.255 175.194 174.900 0.065 0.000 0.982 222 G CA 0.087 45.231 45.100 0.074 0.000 0.641 222 G HN 0.652 nan 8.290 nan 0.000 0.527 223 D N 0.882 121.302 120.400 0.035 0.000 2.400 223 D HA 0.532 5.180 4.640 0.012 0.000 0.238 223 D C 0.667 176.961 176.300 -0.011 0.000 1.157 223 D CA 1.020 55.019 54.000 -0.002 0.000 0.889 223 D CB 1.145 41.925 40.800 -0.033 0.000 1.199 223 D HN 0.754 nan 8.370 nan 0.000 0.436 224 A N 3.220 125.995 122.820 -0.076 0.000 2.322 224 A HA 0.454 4.781 4.320 0.012 0.000 0.327 224 A C -0.271 177.224 177.584 -0.149 0.000 1.394 224 A CA -0.597 51.371 52.037 -0.116 0.000 0.921 224 A CB -0.043 18.670 19.000 -0.478 0.000 1.153 224 A HN 0.468 nan 8.150 nan 0.000 0.523 225 L N 2.229 123.329 121.223 -0.205 0.000 2.275 225 L HA 0.438 4.786 4.340 0.012 0.000 0.288 225 L C 0.419 177.183 176.870 -0.176 0.000 1.046 225 L CA -0.292 54.378 54.840 -0.283 0.000 0.805 225 L CB 1.319 43.082 42.059 -0.493 0.000 1.193 225 L HN 0.786 nan 8.230 nan 0.000 0.426 226 Q N 2.564 122.353 119.800 -0.019 0.000 2.256 226 Q HA 0.475 4.822 4.340 0.012 0.000 0.257 226 Q C -1.026 175.039 176.000 0.109 0.000 0.936 226 Q CA -0.904 54.970 55.803 0.119 0.000 0.903 226 Q CB 1.820 30.629 28.738 0.118 0.000 1.263 226 Q HN 0.508 nan 8.270 nan 0.000 0.440 227 L N 2.713 124.036 121.223 0.168 0.000 2.453 227 L HA 0.232 4.579 4.340 0.012 0.000 0.272 227 L C 0.156 177.107 176.870 0.136 0.000 1.182 227 L CA 0.110 55.048 54.840 0.164 0.000 0.858 227 L CB 0.793 42.960 42.059 0.180 0.000 1.120 227 L HN 0.717 nan 8.230 nan 0.000 0.474 228 A N 2.970 125.868 122.820 0.131 0.000 2.546 228 A HA 0.403 4.730 4.320 0.012 0.000 0.243 228 A C 1.335 178.994 177.584 0.126 0.000 1.063 228 A CA 0.521 52.638 52.037 0.133 0.000 0.757 228 A CB -0.497 18.589 19.000 0.144 0.000 0.991 228 A HN 1.187 nan 8.150 nan 0.000 0.503 229 G N 1.893 110.774 108.800 0.136 0.000 2.199 229 G HA2 -0.244 3.723 3.960 0.012 0.000 0.254 229 G HA3 -0.244 3.723 3.960 0.012 0.000 0.254 229 G C 0.244 175.220 174.900 0.127 0.000 0.982 229 G CA 0.757 45.940 45.100 0.139 0.000 0.632 229 G HN 1.694 nan 8.290 nan 0.000 0.529 230 R N -2.006 118.566 120.500 0.120 0.000 2.810 230 R HA 0.695 5.042 4.340 0.012 0.000 0.266 230 R C 1.212 177.589 176.300 0.127 0.000 1.061 230 R CA -0.263 55.906 56.100 0.114 0.000 0.943 230 R CB 0.459 30.820 30.300 0.102 0.000 1.237 230 R HN 0.465 nan 8.270 nan 0.000 0.459 231 G N 0.042 108.918 108.800 0.126 0.000 2.464 231 G HA2 -0.128 3.840 3.960 0.012 0.000 0.217 231 G HA3 -0.128 3.840 3.960 0.012 0.000 0.217 231 G C 0.423 175.461 174.900 0.230 0.000 1.138 231 G CA 0.311 45.511 45.100 0.167 0.000 0.793 231 G HN 0.545 nan 8.290 nan 0.000 0.539 232 S N 1.337 117.127 115.700 0.149 0.000 2.563 232 S HA 0.292 4.769 4.470 0.012 0.000 0.294 232 S C -0.113 174.615 174.600 0.214 0.000 1.279 232 S CA -0.362 57.895 58.200 0.095 0.000 1.069 232 S CB -0.114 63.126 63.200 0.066 0.000 0.828 232 S HN 0.411 nan 8.310 nan 0.000 0.497 233 W N 4.919 126.289 121.300 0.116 0.000 3.062 233 W HA 0.692 5.365 4.660 0.022 0.000 0.336 233 W C -1.812 174.810 176.519 0.172 0.000 1.224 233 W CA -1.614 55.775 57.345 0.074 0.000 1.159 233 W CB 0.460 29.916 29.460 -0.006 0.000 1.454 233 W HN 0.600 nan 8.180 nan 0.000 0.569 234 F N -0.636 119.541 119.950 0.379 0.000 2.664 234 F HA 0.758 5.286 4.527 0.003 0.000 0.317 234 F C -1.353 174.668 175.800 0.369 0.000 1.108 234 F CA -1.770 56.364 58.000 0.224 0.000 0.957 234 F CB 0.557 39.598 39.000 0.069 0.000 1.365 234 F HN 0.093 nan 8.300 nan 0.000 0.475 235 V N 2.233 122.433 119.914 0.477 0.000 2.498 235 V HA 0.648 4.776 4.120 0.012 0.000 0.279 235 V C 0.562 176.834 176.094 0.296 0.000 1.048 235 V CA -0.454 62.038 62.300 0.320 0.000 0.967 235 V CB 0.640 32.638 31.823 0.292 0.000 0.988 235 V HN 1.087 nan 8.190 nan 0.000 0.473 236 A N 4.204 127.119 122.820 0.159 0.000 2.371 236 A HA 0.676 5.003 4.320 0.012 0.000 0.257 236 A C 0.532 178.197 177.584 0.135 0.000 1.089 236 A CA -0.020 52.110 52.037 0.155 0.000 0.794 236 A CB 0.304 19.344 19.000 0.067 0.000 1.029 236 A HN 1.027 nan 8.150 nan 0.000 0.488 237 T N -1.169 113.464 114.554 0.130 0.000 2.893 237 T HA 0.474 4.832 4.350 0.012 0.000 0.291 237 T C 0.995 175.737 174.700 0.071 0.000 1.028 237 T CA 0.045 62.201 62.100 0.094 0.000 0.995 237 T CB 1.167 70.090 68.868 0.091 0.000 1.051 237 T HN 0.460 nan 8.240 nan 0.000 0.470 238 T N 1.125 115.711 114.554 0.053 0.000 2.653 238 T HA -0.159 4.198 4.350 0.012 0.000 0.268 238 T C 2.008 176.732 174.700 0.039 0.000 1.035 238 T CA 2.036 64.160 62.100 0.040 0.000 1.154 238 T CB -0.440 68.447 68.868 0.031 0.000 0.862 238 T HN 0.726 nan 8.240 nan 0.000 0.441 239 E N 0.860 121.085 120.200 0.040 0.000 2.333 239 E HA -0.079 4.278 4.350 0.012 0.000 0.198 239 E C 2.026 178.651 176.600 0.041 0.000 1.007 239 E CA 0.681 57.102 56.400 0.035 0.000 0.845 239 E CB -0.221 29.498 29.700 0.031 0.000 0.766 239 E HN 0.591 nan 8.360 nan 0.000 0.507 240 E N -0.591 119.642 120.200 0.056 0.000 2.489 240 E HA 0.218 4.575 4.350 0.012 0.000 0.204 240 E C 2.069 178.711 176.600 0.071 0.000 1.006 240 E CA -0.118 56.322 56.400 0.068 0.000 0.936 240 E CB -0.030 29.727 29.700 0.096 0.000 1.002 240 E HN 0.367 nan 8.360 nan 0.000 0.488 241 L N 0.858 122.116 121.223 0.059 0.000 2.034 241 L HA -0.288 4.059 4.340 0.012 0.000 0.217 241 L C 2.477 179.372 176.870 0.043 0.000 1.077 241 L CA 1.829 56.699 54.840 0.049 0.000 0.769 241 L CB -0.789 41.290 42.059 0.033 0.000 0.890 241 L HN 0.107 nan 8.230 nan 0.000 0.435 242 A N -0.222 122.620 122.820 0.036 0.000 1.908 242 A HA -0.268 4.059 4.320 0.012 0.000 0.218 242 A C 2.201 179.808 177.584 0.038 0.000 1.181 242 A CA 2.072 54.128 52.037 0.031 0.000 0.627 242 A CB -0.474 18.541 19.000 0.025 0.000 0.818 242 A HN 0.457 nan 8.150 nan 0.000 0.445 243 E N -0.400 119.829 120.200 0.047 0.000 2.046 243 E HA -0.106 4.251 4.350 0.012 0.000 0.190 243 E C 1.728 178.373 176.600 0.075 0.000 0.982 243 E CA 0.907 57.340 56.400 0.055 0.000 0.800 243 E CB -0.380 29.353 29.700 0.055 0.000 0.756 243 E HN 0.299 nan 8.360 nan 0.000 0.449 244 L N 0.875 122.154 121.223 0.093 0.000 2.046 244 L HA -0.131 4.217 4.340 0.012 0.000 0.208 244 L C 2.463 179.378 176.870 0.074 0.000 1.077 244 L CA 1.713 56.622 54.840 0.115 0.000 0.747 244 L CB -1.303 40.833 42.059 0.129 0.000 0.896 244 L HN 0.274 nan 8.230 nan 0.000 0.432 245 Q N -0.344 119.487 119.800 0.052 0.000 2.124 245 Q HA -0.208 4.139 4.340 0.012 0.000 0.202 245 Q C 2.439 178.461 176.000 0.037 0.000 0.977 245 Q CA 1.582 57.406 55.803 0.035 0.000 0.850 245 Q CB -0.222 28.530 28.738 0.024 0.000 0.901 245 Q HN 0.320 nan 8.270 nan 0.000 0.429 246 R N -0.341 120.184 120.500 0.041 0.000 2.075 246 R HA -0.070 4.277 4.340 0.012 0.000 0.232 246 R C 2.111 178.437 176.300 0.044 0.000 1.126 246 R CA 1.423 57.544 56.100 0.036 0.000 0.963 246 R CB -0.033 30.288 30.300 0.035 0.000 0.858 246 R HN 0.236 nan 8.270 nan 0.000 0.435 247 R N -0.247 120.290 120.500 0.062 0.000 2.115 247 R HA -0.058 4.289 4.340 0.012 0.000 0.230 247 R C 2.253 178.597 176.300 0.073 0.000 1.111 247 R CA 1.188 57.332 56.100 0.074 0.000 0.976 247 R CB -0.139 30.226 30.300 0.108 0.000 0.870 247 R HN 0.109 nan 8.270 nan 0.000 0.445 248 V N 1.813 121.766 119.914 0.065 0.000 2.379 248 V HA -0.205 3.922 4.120 0.012 0.000 0.245 248 V C 1.639 177.772 176.094 0.065 0.000 1.044 248 V CA 1.620 63.960 62.300 0.068 0.000 1.036 248 V CB -0.423 31.427 31.823 0.045 0.000 0.664 248 V HN 0.332 nan 8.190 nan 0.000 0.453 249 N N 0.414 119.138 118.700 0.041 0.000 2.223 249 N HA -0.136 4.611 4.740 0.012 0.000 0.185 249 N C 1.229 176.739 175.510 0.000 0.000 1.016 249 N CA 1.297 54.360 53.050 0.021 0.000 0.863 249 N CB -0.327 38.168 38.487 0.014 0.000 0.983 249 N HN 0.451 nan 8.380 nan 0.000 0.429 250 D N 0.528 120.936 120.400 0.012 0.000 2.340 250 D HA 0.061 4.708 4.640 0.012 0.000 0.220 250 D C 0.118 176.415 176.300 -0.006 0.000 1.039 250 D CA 0.151 54.150 54.000 -0.001 0.000 0.866 250 D CB 0.048 40.858 40.800 0.016 0.000 0.913 250 D HN 0.187 nan 8.370 nan 0.000 0.523 251 K N -0.392 120.019 120.400 0.019 0.000 3.129 251 K HA -0.244 4.083 4.320 0.012 0.000 0.273 251 K C 0.592 177.262 176.600 0.117 0.000 1.123 251 K CA 0.587 56.919 56.287 0.074 0.000 0.800 251 K CB -1.339 31.089 32.500 -0.119 0.000 1.238 251 K HN 0.304 nan 8.250 nan 0.000 0.492 252 E N 0.039 120.299 120.200 0.100 0.000 2.216 252 E HA 0.121 4.479 4.350 0.012 0.000 0.192 252 E C 0.741 177.416 176.600 0.125 0.000 0.973 252 E CA 0.510 56.972 56.400 0.105 0.000 0.851 252 E CB 0.309 30.064 29.700 0.091 0.000 0.804 252 E HN 0.276 nan 8.360 nan 0.000 0.477 256 T N 1.788 116.295 114.554 -0.078 0.000 2.949 256 T HA 0.953 5.311 4.350 0.012 0.000 0.287 256 T C -0.426 174.263 174.700 -0.018 0.000 1.034 256 T CA -0.674 61.394 62.100 -0.053 0.000 1.018 256 T CB 2.328 71.110 68.868 -0.144 0.000 1.135 256 T HN 0.788 nan 8.240 nan 0.000 0.532 257 A N 0.491 123.363 122.820 0.087 0.000 2.413 257 A HA 0.897 5.224 4.320 0.012 0.000 0.307 257 A C 0.166 177.836 177.584 0.144 0.000 1.087 257 A CA -0.808 51.276 52.037 0.078 0.000 0.750 257 A CB 1.044 19.982 19.000 -0.104 0.000 1.296 257 A HN 1.470 nan 8.150 nan 0.000 0.423 258 A N 0.561 123.395 122.820 0.022 0.000 2.386 258 A HA 0.586 4.913 4.320 0.012 0.000 0.248 258 A C -0.369 177.166 177.584 -0.083 0.000 1.082 258 A CA -0.025 51.930 52.037 -0.137 0.000 0.789 258 A CB -0.064 18.691 19.000 -0.409 0.000 1.025 258 A HN 0.871 nan 8.150 nan 0.000 0.490 259 L N 3.313 124.414 121.223 -0.204 0.000 2.356 259 L HA 0.283 4.630 4.340 0.012 0.000 0.264 259 L C -2.339 174.304 176.870 -0.379 0.000 1.029 259 L CA -1.863 52.881 54.840 -0.160 0.000 0.897 259 L CB 1.597 43.598 42.059 -0.097 0.000 1.256 259 L HN 0.456 nan 8.230 nan 0.000 0.444 260 P HA 0.151 nan 4.420 nan 0.000 0.265 260 P C 0.139 177.282 177.300 -0.261 0.000 1.187 260 P CA 0.183 62.839 63.100 -0.740 0.000 0.766 260 P CB 0.969 32.318 31.700 -0.584 0.000 0.820 261 G N 0.641 109.390 108.800 -0.084 0.000 2.428 261 G HA2 0.431 4.398 3.960 0.012 0.000 0.305 261 G HA3 0.431 4.398 3.960 0.012 0.000 0.305 261 G C -0.957 174.036 174.900 0.156 0.000 1.260 261 G CA -0.426 44.696 45.100 0.038 0.000 0.853 261 G HN 0.503 nan 8.290 nan 0.000 0.480 262 S N -0.726 115.042 115.700 0.114 0.000 2.603 262 S HA 0.705 5.182 4.470 0.012 0.000 0.268 262 S C 0.888 175.578 174.600 0.150 0.000 1.317 262 S CA 0.919 59.192 58.200 0.123 0.000 1.012 262 S CB 0.966 64.214 63.200 0.080 0.000 0.926 262 S HN 2.727 nan 8.310 nan 0.000 0.539 263 G N 0.706 109.590 108.800 0.139 0.000 2.698 263 G HA2 -0.071 3.896 3.960 0.012 0.000 0.225 263 G HA3 -0.071 3.896 3.960 0.012 0.000 0.225 263 G C -0.716 174.302 174.900 0.197 0.000 1.345 263 G CA -0.423 44.762 45.100 0.143 0.000 0.871 263 G HN 1.051 nan 8.290 nan 0.000 0.540 264 E N -0.418 119.895 120.200 0.189 0.000 2.354 264 E HA 0.282 4.639 4.350 0.012 0.000 0.269 264 E C 0.901 177.718 176.600 0.361 0.000 1.036 264 E CA 0.162 56.688 56.400 0.210 0.000 0.876 264 E CB 1.014 30.817 29.700 0.171 0.000 1.009 264 E HN 0.503 nan 8.360 nan 0.000 0.416 265 W N 1.266 122.595 121.300 0.047 0.000 2.402 265 W HA 0.114 4.781 4.660 0.010 0.000 0.286 265 W C 1.949 178.449 176.519 -0.032 0.000 1.221 265 W CA 1.216 58.568 57.345 0.012 0.000 1.257 265 W CB -0.603 28.853 29.460 -0.007 0.000 1.120 265 W HN 0.975 nan 8.180 nan 0.000 0.551 266 G N -1.417 107.531 108.800 0.247 0.000 2.491 266 G HA2 -0.261 3.706 3.960 0.012 0.000 0.203 266 G HA3 -0.261 3.706 3.960 0.012 0.000 0.203 266 G C 0.589 175.544 174.900 0.091 0.000 1.052 266 G CA 0.044 45.218 45.100 0.122 0.000 0.675 266 G HN 0.249 nan 8.290 nan 0.000 0.504 267 T N 0.251 114.841 114.554 0.061 0.000 2.788 267 T HA 0.681 5.038 4.350 0.012 0.000 0.287 267 T C -0.144 174.623 174.700 0.111 0.000 1.007 267 T CA 0.097 62.244 62.100 0.078 0.000 1.005 267 T CB 2.066 70.990 68.868 0.093 0.000 1.012 267 T HN 0.469 nan 8.240 nan 0.000 0.530 268 Q N -0.020 119.839 119.800 0.098 0.000 2.544 268 Q HA 0.544 4.891 4.340 0.012 0.000 0.291 268 Q C 0.395 176.433 176.000 0.063 0.000 1.068 268 Q CA -0.881 54.971 55.803 0.081 0.000 0.785 268 Q CB 2.194 30.989 28.738 0.095 0.000 1.481 268 Q HN 0.806 nan 8.270 nan 0.000 0.430 269 R N 0.589 121.116 120.500 0.045 0.000 3.682 269 R HA -0.337 4.010 4.340 0.012 0.000 0.519 269 R C 1.444 177.771 176.300 0.045 0.000 0.241 269 R CA 2.167 58.290 56.100 0.037 0.000 1.619 269 R CB -1.121 29.203 30.300 0.040 0.000 0.923 269 R HN 0.875 nan 8.270 nan 0.000 0.598 270 E N -0.078 120.150 120.200 0.047 0.000 2.048 270 E HA -0.295 4.062 4.350 0.012 0.000 0.202 270 E C 1.932 178.591 176.600 0.097 0.000 1.021 270 E CA 1.887 58.321 56.400 0.058 0.000 0.825 270 E CB -0.199 29.524 29.700 0.038 0.000 0.756 270 E HN 0.530 nan 8.360 nan 0.000 0.454 271 A N 0.834 123.706 122.820 0.087 0.000 1.883 271 A HA -0.212 4.115 4.320 0.012 0.000 0.217 271 A C 2.169 179.868 177.584 0.192 0.000 1.186 271 A CA 1.658 53.772 52.037 0.128 0.000 0.624 271 A CB -0.775 18.270 19.000 0.074 0.000 0.822 271 A HN 0.404 nan 8.150 nan 0.000 0.444 272 L N -0.326 120.970 121.223 0.123 0.000 2.046 272 L HA -0.038 4.309 4.340 0.012 0.000 0.208 272 L C 2.641 179.542 176.870 0.052 0.000 1.077 272 L CA 2.212 57.109 54.840 0.095 0.000 0.747 272 L CB -0.833 41.246 42.059 0.033 0.000 0.896 272 L HN 0.343 nan 8.230 nan 0.000 0.432 273 A N -0.783 122.068 122.820 0.051 0.000 1.902 273 A HA -0.268 4.060 4.320 0.012 0.000 0.217 273 A C 2.275 179.884 177.584 0.042 0.000 1.181 273 A CA 1.849 53.898 52.037 0.020 0.000 0.623 273 A CB -1.221 17.799 19.000 0.034 0.000 0.818 273 A HN 0.586 nan 8.150 nan 0.000 0.443 274 F N 1.118 121.072 119.950 0.006 0.000 2.095 274 F HA -0.172 4.361 4.527 0.010 0.000 0.298 274 F C 2.158 177.984 175.800 0.043 0.000 1.104 274 F CA 2.250 60.258 58.000 0.014 0.000 1.232 274 F CB -0.359 38.646 39.000 0.007 0.000 0.987 274 F HN 0.368 nan 8.300 nan 0.000 0.475 275 E N -0.156 120.004 120.200 -0.067 0.000 2.110 275 E HA -0.253 4.104 4.350 0.012 0.000 0.193 275 E C 2.176 178.808 176.600 0.053 0.000 0.988 275 E CA 1.501 57.879 56.400 -0.037 0.000 0.804 275 E CB -0.313 29.585 29.700 0.330 0.000 0.745 275 E HN 0.641 nan 8.360 nan 0.000 0.458 276 Q N 0.351 120.149 119.800 -0.004 0.000 2.084 276 Q HA -0.128 4.219 4.340 0.012 0.000 0.202 276 Q C 2.256 178.201 176.000 -0.091 0.000 0.978 276 Q CA 1.340 57.088 55.803 -0.091 0.000 0.844 276 Q CB -0.175 28.417 28.738 -0.244 0.000 0.898 276 Q HN 0.219 nan 8.270 nan 0.000 0.426 277 A N 1.242 123.971 122.820 -0.152 0.000 1.930 277 A HA -0.085 4.242 4.320 0.012 0.000 0.217 277 A C 2.342 179.810 177.584 -0.192 0.000 1.175 277 A CA 1.421 53.367 52.037 -0.152 0.000 0.627 277 A CB -0.795 18.121 19.000 -0.141 0.000 0.815 277 A HN 0.390 nan 8.150 nan 0.000 0.443 278 A N -0.331 122.283 122.820 -0.343 0.000 1.986 278 A HA 0.000 4.327 4.320 0.012 0.000 0.220 278 A C 1.671 179.159 177.584 -0.158 0.000 1.171 278 A CA 2.106 53.940 52.037 -0.338 0.000 0.640 278 A CB -0.772 17.896 19.000 -0.553 0.000 0.811 278 A HN 1.312 nan 8.150 nan 0.000 0.451 279 V N -5.263 114.604 119.914 -0.079 0.000 2.991 279 V HA 0.692 4.819 4.120 0.012 0.000 0.355 279 V C 1.363 177.458 176.094 0.001 0.000 1.384 279 V CA 0.146 62.433 62.300 -0.023 0.000 1.171 279 V CB -0.732 31.104 31.823 0.023 0.000 1.190 279 V HN 0.439 nan 8.190 nan 0.000 0.540 280 A N 1.412 124.214 122.820 -0.031 0.000 1.948 280 A HA -0.016 4.311 4.320 0.012 0.000 0.220 280 A C 2.279 179.847 177.584 -0.026 0.000 1.177 280 A CA 2.440 54.458 52.037 -0.032 0.000 0.636 280 A CB -0.578 18.391 19.000 -0.052 0.000 0.815 280 A HN 1.344 nan 8.150 nan 0.000 0.449 281 A N -0.913 121.887 122.820 -0.033 0.000 2.209 281 A HA 0.069 4.396 4.320 0.012 0.000 0.212 281 A C 0.972 178.539 177.584 -0.029 0.000 1.158 281 A CA 0.680 52.698 52.037 -0.032 0.000 0.742 281 A CB -0.095 18.882 19.000 -0.038 0.000 0.790 281 A HN 0.341 nan 8.150 nan 0.000 0.472 282 E N 0.583 120.771 120.200 -0.019 0.000 2.354 282 E HA 0.047 4.404 4.350 0.012 0.000 0.252 282 E C 1.344 177.941 176.600 -0.005 0.000 1.330 282 E CA 0.598 56.987 56.400 -0.018 0.000 1.658 282 E CB -0.586 29.104 29.700 -0.017 0.000 1.460 282 E HN 0.703 nan 8.360 nan 0.000 0.435 283 T N -2.272 112.275 114.554 -0.011 0.000 2.746 283 T HA -0.163 4.194 4.350 0.012 0.000 0.267 283 T C 1.565 176.253 174.700 -0.020 0.000 1.039 283 T CA 1.002 63.097 62.100 -0.009 0.000 1.142 283 T CB 0.052 68.909 68.868 -0.018 0.000 0.866 283 T HN 0.208 nan 8.240 nan 0.000 0.444 284 E N 0.950 121.129 120.200 -0.036 0.000 2.077 284 E HA 0.004 4.361 4.350 0.012 0.000 0.193 284 E C 2.299 178.854 176.600 -0.076 0.000 0.989 284 E CA 1.062 57.428 56.400 -0.056 0.000 0.800 284 E CB -0.293 29.372 29.700 -0.058 0.000 0.746 284 E HN 0.485 nan 8.360 nan 0.000 0.452 285 L N 0.790 121.975 121.223 -0.064 0.000 2.093 285 L HA -0.207 4.140 4.340 0.012 0.000 0.208 285 L C 2.565 179.401 176.870 -0.057 0.000 1.085 285 L CA 1.080 55.875 54.840 -0.075 0.000 0.755 285 L CB -0.309 41.717 42.059 -0.055 0.000 0.904 285 L HN 0.166 nan 8.230 nan 0.000 0.435 286 Q N -0.259 119.536 119.800 -0.009 0.000 2.050 286 Q HA -0.206 4.141 4.340 0.012 0.000 0.202 286 Q C 2.430 178.440 176.000 0.017 0.000 0.980 286 Q CA 1.708 57.538 55.803 0.046 0.000 0.840 286 Q CB -0.266 28.546 28.738 0.123 0.000 0.898 286 Q HN 0.555 nan 8.270 nan 0.000 0.424 287 A N 0.828 123.638 122.820 -0.017 0.000 1.972 287 A HA -0.174 4.153 4.320 0.012 0.000 0.219 287 A C 2.034 179.565 177.584 -0.088 0.000 1.169 287 A CA 1.108 53.123 52.037 -0.037 0.000 0.635 287 A CB -0.552 18.422 19.000 -0.045 0.000 0.810 287 A HN 0.361 nan 8.150 nan 0.000 0.446 288 L N -0.297 120.836 121.223 -0.151 0.000 2.046 288 L HA -0.101 4.246 4.340 0.012 0.000 0.208 288 L C 2.225 178.961 176.870 -0.222 0.000 1.077 288 L CA 1.733 56.404 54.840 -0.283 0.000 0.747 288 L CB -0.508 41.309 42.059 -0.404 0.000 0.896 288 L HN 0.386 nan 8.230 nan 0.000 0.432 289 L N -1.748 119.399 121.223 -0.126 0.000 2.056 289 L HA -0.182 4.165 4.340 0.012 0.000 0.207 289 L C 2.437 179.294 176.870 -0.021 0.000 1.078 289 L CA 1.049 55.850 54.840 -0.065 0.000 0.749 289 L CB -0.696 41.343 42.059 -0.033 0.000 0.901 289 L HN 0.108 nan 8.230 nan 0.000 0.433 290 V N -0.190 119.726 119.914 0.003 0.000 2.261 290 V HA -0.323 3.804 4.120 0.012 0.000 0.246 290 V C 2.677 178.776 176.094 0.008 0.000 1.047 290 V CA 1.940 64.258 62.300 0.030 0.000 1.015 290 V CB -0.646 31.202 31.823 0.043 0.000 0.642 290 V HN 0.426 nan 8.190 nan 0.000 0.446 291 R N 0.069 120.555 120.500 -0.023 0.000 2.103 291 R HA -0.185 4.162 4.340 0.012 0.000 0.242 291 R C 1.900 178.198 176.300 -0.004 0.000 1.142 291 R CA 1.688 57.773 56.100 -0.024 0.000 0.960 291 R CB -0.123 30.136 30.300 -0.069 0.000 0.858 291 R HN 0.476 nan 8.270 nan 0.000 0.439 292 E N 0.337 120.524 120.200 -0.021 0.000 2.445 292 E HA -0.029 4.329 4.350 0.012 0.000 0.189 292 E C -0.195 176.433 176.600 0.047 0.000 1.069 292 E CA 0.162 56.581 56.400 0.032 0.000 0.871 292 E CB 0.629 30.347 29.700 0.031 0.000 0.991 292 E HN 0.079 nan 8.360 nan 0.000 0.481 293 K N -0.854 119.568 120.400 0.036 0.000 3.071 293 K HA -0.113 4.214 4.320 0.012 0.000 0.265 293 K C 0.110 176.736 176.600 0.044 0.000 1.060 293 K CA 0.728 57.042 56.287 0.044 0.000 0.767 293 K CB -2.842 29.686 32.500 0.047 0.000 1.241 293 K HN 0.117 nan 8.250 nan 0.000 0.486 294 V N 1.943 121.879 119.914 0.037 0.000 2.356 294 V HA 0.142 4.269 4.120 0.012 0.000 0.258 294 V C 0.903 177.018 176.094 0.035 0.000 1.065 294 V CA -0.627 61.692 62.300 0.031 0.000 0.935 294 V CB 1.041 32.874 31.823 0.017 0.000 1.061 294 V HN 0.343 nan 8.190 nan 0.000 0.484 295 E N 3.387 123.614 120.200 0.045 0.000 2.465 295 E HA 0.163 4.521 4.350 0.012 0.000 0.260 295 E C 0.570 177.198 176.600 0.048 0.000 0.980 295 E CA 0.111 56.548 56.400 0.062 0.000 0.927 295 E CB 1.053 30.796 29.700 0.071 0.000 0.934 295 E HN 0.774 nan 8.360 nan 0.000 0.459 296 A N 2.379 125.239 122.820 0.067 0.000 2.483 296 A HA 0.456 4.783 4.320 0.012 0.000 0.238 296 A C 0.144 177.743 177.584 0.026 0.000 1.070 296 A CA 0.610 52.649 52.037 0.003 0.000 0.770 296 A CB 0.402 19.451 19.000 0.081 0.000 1.008 296 A HN 0.650 nan 8.150 nan 0.000 0.497 297 A N 1.983 124.776 122.820 -0.045 0.000 2.533 297 A HA 0.859 5.187 4.320 0.012 0.000 0.293 297 A C -0.498 177.018 177.584 -0.113 0.000 1.228 297 A CA -0.801 51.230 52.037 -0.009 0.000 0.689 297 A CB 1.066 20.078 19.000 0.019 0.000 1.303 297 A HN 0.734 nan 8.150 nan 0.000 0.444 298 R N 0.253 120.671 120.500 -0.136 0.000 2.711 298 R HA 0.684 5.031 4.340 0.012 0.000 0.284 298 R C -0.759 175.458 176.300 -0.137 0.000 0.968 298 R CA -0.605 55.349 56.100 -0.244 0.000 0.924 298 R CB 1.949 31.893 30.300 -0.593 0.000 1.162 298 R HN 0.807 nan 8.270 nan 0.000 0.465 299 R N 0.748 121.180 120.500 -0.113 0.000 2.548 299 R HA 0.488 4.835 4.340 0.012 0.000 0.280 299 R C -0.721 175.571 176.300 -0.012 0.000 1.061 299 R CA -0.394 55.609 56.100 -0.160 0.000 0.915 299 R CB 1.832 31.810 30.300 -0.536 0.000 1.210 299 R HN 0.788 nan 8.270 nan 0.000 0.442 303 L N 1.092 122.054 121.223 -0.436 0.000 2.409 303 L HA 0.529 4.876 4.340 0.012 0.000 0.272 303 L C -1.696 175.012 176.870 -0.270 0.000 0.980 303 L CA 0.134 54.770 54.840 -0.339 0.000 0.826 303 L CB 1.551 43.498 42.059 -0.186 0.000 1.268 303 L HN 0.361 nan 8.230 nan 0.000 0.407 304 Y N 5.778 126.090 120.300 0.021 0.000 2.593 304 Y HA 0.452 5.009 4.550 0.012 0.000 0.331 304 Y C -1.978 173.966 175.900 0.074 0.000 0.986 304 Y CA -2.525 55.599 58.100 0.040 0.000 1.262 304 Y CB 0.830 39.328 38.460 0.064 0.000 1.098 304 Y HN 0.519 nan 8.280 nan 0.000 0.506 305 P HA -0.045 nan 4.420 nan 0.000 0.264 305 P C -0.605 176.869 177.300 0.290 0.000 1.193 305 P CA 0.127 63.312 63.100 0.141 0.000 0.763 305 P CB 0.622 32.232 31.700 -0.150 0.000 0.810 306 Q N 2.602 122.658 119.800 0.427 0.000 2.235 306 Q HA 0.136 4.483 4.340 0.012 0.000 0.250 306 Q C 0.325 176.519 176.000 0.324 0.000 0.909 306 Q CA -0.309 55.703 55.803 0.350 0.000 0.910 306 Q CB 0.820 29.760 28.738 0.337 0.000 1.223 306 Q HN 0.353 nan 8.270 nan 0.000 0.432 307 Q N 0.377 120.299 119.800 0.204 0.000 2.452 307 Q HA -0.214 4.133 4.340 0.012 0.000 0.318 307 Q C -0.726 175.420 176.000 0.243 0.000 1.386 307 Q CA 0.511 56.417 55.803 0.172 0.000 0.872 307 Q CB -1.617 27.197 28.738 0.128 0.000 1.151 307 Q HN 0.607 nan 8.270 nan 0.000 0.417 308 L N 1.242 122.632 121.223 0.278 0.000 2.369 308 L HA 0.273 4.621 4.340 0.012 0.000 0.279 308 L C 0.455 177.533 176.870 0.345 0.000 1.108 308 L CA 0.341 55.404 54.840 0.373 0.000 0.852 308 L CB 0.545 42.817 42.059 0.356 0.000 1.169 308 L HN 0.475 nan 8.230 nan 0.000 0.452 309 S N 3.895 119.796 115.700 0.335 0.000 2.588 309 S HA 0.785 5.262 4.470 0.012 0.000 0.275 309 S C -1.358 173.426 174.600 0.306 0.000 1.130 309 S CA -0.795 57.487 58.200 0.137 0.000 0.855 309 S CB 1.907 65.105 63.200 -0.004 0.000 1.116 309 S HN 0.698 nan 8.310 nan 0.000 0.472 310 W N 0.590 121.905 121.300 0.024 0.000 3.137 310 W HA 0.794 5.461 4.660 0.011 0.000 0.324 310 W C -1.698 174.801 176.519 -0.034 0.000 1.253 310 W CA -0.698 56.614 57.345 -0.056 0.000 1.183 310 W CB 0.900 30.286 29.460 -0.123 0.000 1.424 310 W HN 0.827 nan 8.180 nan 0.000 0.566 311 N N 1.207 119.961 118.700 0.089 0.000 2.454 311 N HA 0.366 5.113 4.740 0.012 0.000 0.291 311 N C -2.108 173.463 175.510 0.102 0.000 1.079 311 N CA -0.542 52.588 53.050 0.134 0.000 0.893 311 N CB 1.186 39.789 38.487 0.195 0.000 1.512 311 N HN 0.561 nan 8.380 nan 0.000 0.497 312 W N 4.548 125.991 121.300 0.237 0.000 2.437 312 W HA 0.269 4.937 4.660 0.013 0.000 0.312 312 W C 0.509 177.222 176.519 0.324 0.000 1.242 312 W CA -0.562 56.902 57.345 0.199 0.000 1.340 312 W CB 0.235 29.800 29.460 0.175 0.000 1.327 312 W HN 0.600 nan 8.180 nan 0.000 0.476 313 W N 1.568 123.003 121.300 0.225 0.000 2.378 313 W HA -0.121 4.547 4.660 0.012 0.000 0.313 313 W C 0.860 177.487 176.519 0.180 0.000 1.197 313 W CA 1.182 58.620 57.345 0.155 0.000 1.304 313 W CB -1.043 28.476 29.460 0.098 0.000 1.148 313 W HN 0.281 nan 8.180 nan 0.000 0.494 314 D N -3.227 117.449 120.400 0.461 0.000 2.837 314 D HA 0.103 4.750 4.640 0.012 0.000 0.294 314 D C 0.043 176.535 176.300 0.320 0.000 1.158 314 D CA -0.502 53.685 54.000 0.311 0.000 1.073 314 D CB 0.196 41.138 40.800 0.237 0.000 1.419 314 D HN -0.323 nan 8.370 nan 0.000 0.584 315 D N -1.507 119.004 120.400 0.185 0.000 2.312 315 D HA 0.010 4.657 4.640 0.012 0.000 0.211 315 D C 1.282 177.696 176.300 0.190 0.000 0.964 315 D CA 1.182 55.241 54.000 0.098 0.000 0.877 315 D CB 0.257 41.069 40.800 0.019 0.000 0.924 315 D HN 0.304 nan 8.370 nan 0.000 0.515 316 V N -3.189 116.872 119.914 0.245 0.000 3.176 316 V HA 0.387 4.514 4.120 0.012 0.000 0.332 316 V C -0.062 176.166 176.094 0.223 0.000 1.414 316 V CA -0.255 62.187 62.300 0.236 0.000 1.133 316 V CB 0.248 32.156 31.823 0.141 0.000 1.088 316 V HN -0.168 nan 8.190 nan 0.000 0.473 317 T N 1.270 115.987 114.554 0.271 0.000 2.991 317 T HA 0.718 5.076 4.350 0.012 0.000 0.303 317 T C -0.740 173.836 174.700 -0.208 0.000 1.015 317 T CA -0.411 61.705 62.100 0.026 0.000 1.007 317 T CB 2.102 71.026 68.868 0.094 0.000 1.034 317 T HN 0.277 nan 8.240 nan 0.000 0.446 318 V N 1.283 120.842 119.914 -0.593 0.000 2.709 318 V HA 0.630 4.757 4.120 0.012 0.000 0.308 318 V C -0.346 175.271 176.094 -0.794 0.000 1.062 318 V CA -1.030 60.731 62.300 -0.900 0.000 0.901 318 V CB 2.149 33.154 31.823 -1.362 0.000 1.003 318 V HN 0.928 nan 8.190 nan 0.000 0.425 319 E N 3.444 123.211 120.200 -0.721 0.000 2.151 319 E HA 0.666 5.023 4.350 0.012 0.000 0.275 319 E C -1.481 174.991 176.600 -0.213 0.000 0.936 319 E CA -0.576 55.535 56.400 -0.481 0.000 0.777 319 E CB 1.476 30.997 29.700 -0.298 0.000 1.108 319 E HN 0.713 nan 8.360 nan 0.000 0.401 320 I N 4.162 124.638 120.570 -0.158 0.000 2.530 320 I HA 0.479 4.656 4.170 0.012 0.000 0.297 320 I C -0.134 175.952 176.117 -0.052 0.000 1.011 320 I CA -0.868 60.432 61.300 0.001 0.000 1.107 320 I CB 1.888 39.914 38.000 0.043 0.000 1.285 320 I HN 0.387 nan 8.210 nan 0.000 0.436 321 R N 5.711 126.242 120.500 0.052 0.000 2.686 321 R HA 0.803 5.151 4.340 0.012 0.000 0.283 321 R C -1.537 174.830 176.300 0.112 0.000 0.978 321 R CA -0.699 55.356 56.100 -0.075 0.000 0.897 321 R CB 2.351 32.653 30.300 0.004 0.000 1.192 321 R HN 0.568 nan 8.270 nan 0.000 0.457 322 F N -1.150 118.909 119.950 0.181 0.000 2.770 322 F HA 0.502 5.035 4.527 0.011 0.000 0.313 322 F C -1.945 174.070 175.800 0.359 0.000 1.154 322 F CA -1.700 56.441 58.000 0.235 0.000 0.923 322 F CB 0.793 39.897 39.000 0.174 0.000 1.301 322 F HN 0.596 nan 8.300 nan 0.000 0.449 323 W N 3.859 125.426 121.300 0.444 0.000 2.632 323 W HA 0.844 5.508 4.660 0.006 0.000 0.328 323 W C -2.164 174.595 176.519 0.400 0.000 1.044 323 W CA -0.946 56.607 57.345 0.346 0.000 1.225 323 W CB 1.624 31.192 29.460 0.179 0.000 1.396 323 W HN 0.678 nan 8.180 nan 0.000 0.499 324 L N 7.743 128.843 121.223 -0.205 0.000 2.388 324 L HA 0.560 4.907 4.340 0.012 0.000 0.264 324 L C -1.894 174.324 176.870 -1.087 0.000 0.998 324 L CA -2.373 52.281 54.840 -0.310 0.000 0.817 324 L CB 2.311 44.391 42.059 0.034 0.000 1.338 324 L HN 0.257 nan 8.230 nan 0.000 0.414 325 P HA 0.115 nan 4.420 nan 0.000 0.274 325 P C -0.684 176.415 177.300 -0.335 0.000 1.246 325 P CA -0.374 62.404 63.100 -0.537 0.000 0.795 325 P CB 0.882 32.550 31.700 -0.053 0.000 1.006 326 A N 0.548 123.239 122.820 -0.216 0.000 2.498 326 A HA 0.426 4.753 4.320 0.012 0.000 0.239 326 A C 1.458 178.960 177.584 -0.138 0.000 1.068 326 A CA 0.827 52.767 52.037 -0.160 0.000 0.766 326 A CB -1.476 17.472 19.000 -0.086 0.000 1.003 326 A HN 0.886 nan 8.150 nan 0.000 0.497 327 G N 0.941 109.638 108.800 -0.173 0.000 2.217 327 G HA2 -0.181 3.786 3.960 0.012 0.000 0.246 327 G HA3 -0.181 3.786 3.960 0.012 0.000 0.246 327 G C 0.462 175.260 174.900 -0.169 0.000 0.990 327 G CA 0.397 45.413 45.100 -0.140 0.000 0.627 327 G HN 1.208 nan 8.290 nan 0.000 0.522 328 S N 0.043 115.628 115.700 -0.193 0.000 2.608 328 S HA 0.832 5.309 4.470 0.012 0.000 0.291 328 S C -0.729 173.807 174.600 -0.106 0.000 1.146 328 S CA -0.438 57.728 58.200 -0.056 0.000 1.043 328 S CB 1.099 64.252 63.200 -0.078 0.000 1.037 328 S HN 0.300 nan 8.310 nan 0.000 0.520 329 F N 0.699 120.609 119.950 -0.068 0.000 2.469 329 F HA 0.542 5.076 4.527 0.011 0.000 0.332 329 F C 1.077 176.812 175.800 -0.108 0.000 1.103 329 F CA -1.181 56.805 58.000 -0.024 0.000 0.979 329 F CB 1.105 40.128 39.000 0.038 0.000 1.137 329 F HN 0.699 nan 8.300 nan 0.000 0.463 330 A N 1.118 123.902 122.820 -0.060 0.000 1.933 330 A HA -0.143 4.184 4.320 0.012 0.000 0.218 330 A C 2.170 179.792 177.584 0.065 0.000 1.175 330 A CA 2.148 54.062 52.037 -0.205 0.000 0.628 330 A CB -1.292 17.362 19.000 -0.576 0.000 0.814 330 A HN 0.854 nan 8.150 nan 0.000 0.444 331 T N -2.785 111.895 114.554 0.210 0.000 2.881 331 T HA -0.110 4.248 4.350 0.012 0.000 0.270 331 T C 1.889 176.693 174.700 0.172 0.000 1.068 331 T CA 1.787 64.012 62.100 0.209 0.000 1.131 331 T CB -0.507 68.493 68.868 0.219 0.000 0.871 331 T HN 0.259 nan 8.240 nan 0.000 0.479 332 S N 0.559 116.357 115.700 0.163 0.000 2.428 332 S HA 0.046 4.523 4.470 0.012 0.000 0.230 332 S C 2.094 176.710 174.600 0.026 0.000 1.014 332 S CA 0.666 58.940 58.200 0.123 0.000 0.957 332 S CB -0.328 62.941 63.200 0.116 0.000 0.784 332 S HN 0.426 nan 8.310 nan 0.000 0.499 333 V N 1.016 120.890 119.914 -0.067 0.000 2.346 333 V HA -0.061 4.066 4.120 0.012 0.000 0.244 333 V C 2.243 178.297 176.094 -0.067 0.000 1.037 333 V CA 1.178 63.371 62.300 -0.179 0.000 1.029 333 V CB -0.592 30.915 31.823 -0.528 0.000 0.663 333 V HN 0.320 nan 8.190 nan 0.000 0.454 334 V N 0.338 120.250 119.914 -0.002 0.000 2.594 334 V HA -0.269 3.859 4.120 0.012 0.000 0.253 334 V C 2.532 178.681 176.094 0.092 0.000 1.069 334 V CA 2.215 64.543 62.300 0.048 0.000 1.082 334 V CB -0.925 30.954 31.823 0.093 0.000 0.680 334 V HN 0.501 nan 8.190 nan 0.000 0.469 335 R N 0.323 120.902 120.500 0.132 0.000 2.127 335 R HA -0.164 4.183 4.340 0.012 0.000 0.238 335 R C 1.887 178.357 176.300 0.283 0.000 1.134 335 R CA 1.442 57.663 56.100 0.202 0.000 0.975 335 R CB -0.036 30.364 30.300 0.166 0.000 0.865 335 R HN 0.506 nan 8.270 nan 0.000 0.447 336 E N -0.082 120.242 120.200 0.206 0.000 2.489 336 E HA -0.019 4.339 4.350 0.012 0.000 0.193 336 E C 1.364 178.016 176.600 0.088 0.000 1.057 336 E CA 0.252 56.791 56.400 0.233 0.000 0.866 336 E CB 0.486 30.335 29.700 0.249 0.000 0.916 336 E HN 0.446 nan 8.360 nan 0.000 0.500 337 L N -0.094 121.156 121.223 0.046 0.000 2.433 337 L HA 0.287 4.634 4.340 0.012 0.000 0.200 337 L C 1.162 178.036 176.870 0.005 0.000 1.059 337 L CA 0.402 55.233 54.840 -0.016 0.000 0.835 337 L CB 0.323 42.348 42.059 -0.056 0.000 1.076 337 L HN 0.007 nan 8.230 nan 0.000 0.481 338 I N -4.479 116.112 120.570 0.036 0.000 3.095 338 I HA 0.466 4.643 4.170 0.012 0.000 0.310 338 I C -1.388 174.768 176.117 0.065 0.000 1.196 338 I CA -0.964 60.359 61.300 0.037 0.000 0.985 338 I CB 2.037 40.058 38.000 0.035 0.000 1.250 338 I HN -0.166 nan 8.210 nan 0.000 0.446 339 N N 2.492 121.222 118.700 0.051 0.000 2.438 339 N HA 0.523 5.270 4.740 0.012 0.000 0.282 339 N C -0.628 174.924 175.510 0.069 0.000 1.037 339 N CA -0.188 52.904 53.050 0.070 0.000 0.942 339 N CB 1.920 40.431 38.487 0.040 0.000 1.136 339 N HN 0.859 nan 8.380 nan 0.000 0.481 340 T N -2.080 112.525 114.554 0.086 0.000 2.926 340 T HA 0.760 5.117 4.350 0.012 0.000 0.289 340 T C 0.350 175.089 174.700 0.065 0.000 1.054 340 T CA -0.749 61.393 62.100 0.071 0.000 1.015 340 T CB 1.666 70.580 68.868 0.076 0.000 1.167 340 T HN 0.438 nan 8.240 nan 0.000 0.526 341 T N 0.000 114.583 114.554 0.048 0.000 3.816 341 T HA 0.000 4.357 4.350 0.012 0.000 0.228 341 T CA 0.000 62.122 62.100 0.037 0.000 1.349 341 T CB 0.000 68.886 68.868 0.030 0.000 0.612 341 T HN 0.000 nan 8.240 nan 0.000 0.658