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 3eq2_1_B DATA FIRST_RESID 4 DATA SEQUENCE VSATLLIIDD DEVVRESLAA YLEDSNFKVL QALNGLQGLQ IFESEQPDLV DATA SEQUENCE ICDLRXXXID GLELIRRIRQ TASETPIIVL SGAGVXSDAV EALRLGAADY DATA SEQUENCE LIKPLEDLAV LEHSVRRALD RAYLRVENQR YRDKLEAANR ELQASLNLLQ DATA SEQUENCE EDQNAGRQVQ XNXLPVTPWS IEGLEFSHRI IPSLYLSGDF VDYFRVDERR DATA SEQUENCE VAFYLADVSG HGASSAFVTV LLKFXTTRLL YESXXXXXLP EFKPSEVLAH DATA SEQUENCE INRGLINTKL GKHVTXLGGV IDLEKNSLTY SIGGHLXXPV LFVEGQAGYL DATA SEQUENCE EGRGLPVGLF DDATYDDRXX ELPPSFSLSL FSDGILDVXX GATLKEKEAS DATA SEQUENCE LPEQVAAAGG TLDGLRQVFG LAXXXEXPDD IALLVLSR 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.032 176.094 -0.103 0.000 1.182 4 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 4 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 5 S N 1.160 116.722 115.700 -0.230 0.000 2.368 5 S HA 0.508 4.977 4.470 -0.002 0.000 0.225 5 S C 0.881 175.424 174.600 -0.095 0.000 1.030 5 S CA 1.993 60.019 58.200 -0.289 0.000 0.999 5 S CB -0.063 62.743 63.200 -0.657 0.000 0.844 5 S HN 2.178 nan 8.310 nan 0.000 0.459 6 A N -0.439 122.420 122.820 0.065 0.000 2.601 6 A HA 0.567 4.885 4.320 -0.002 0.000 0.291 6 A C -0.581 177.194 177.584 0.318 0.000 1.075 6 A CA -0.237 51.980 52.037 0.299 0.000 0.671 6 A CB 0.861 20.198 19.000 0.562 0.000 1.277 6 A HN 0.427 nan 8.150 nan 0.000 0.417 7 T N 0.484 115.154 114.554 0.195 0.000 2.874 7 T HA 0.636 4.985 4.350 -0.002 0.000 0.321 7 T C -0.424 174.337 174.700 0.102 0.000 1.075 7 T CA -0.379 61.804 62.100 0.137 0.000 0.966 7 T CB -0.361 68.557 68.868 0.083 0.000 1.001 7 T HN 0.528 nan 8.240 nan 0.000 0.476 8 L N 3.712 124.978 121.223 0.072 0.000 2.325 8 L HA 0.625 4.964 4.340 -0.002 0.000 0.279 8 L C -0.448 176.438 176.870 0.026 0.000 1.054 8 L CA -1.397 53.443 54.840 0.000 0.000 0.804 8 L CB 1.597 43.577 42.059 -0.132 0.000 1.200 8 L HN 0.491 nan 8.230 nan 0.000 0.436 9 L N 4.664 125.909 121.223 0.036 0.000 2.316 9 L HA 0.531 4.870 4.340 -0.002 0.000 0.280 9 L C -0.568 176.316 176.870 0.023 0.000 1.006 9 L CA 0.031 54.901 54.840 0.050 0.000 0.836 9 L CB 1.043 43.163 42.059 0.101 0.000 1.221 9 L HN 0.361 nan 8.230 nan 0.000 0.418 10 I N 6.395 126.974 120.570 0.015 0.000 2.336 10 I HA 0.361 4.529 4.170 -0.002 0.000 0.292 10 I C -0.377 175.745 176.117 0.008 0.000 0.991 10 I CA -0.411 60.891 61.300 0.003 0.000 1.227 10 I CB 1.420 39.419 38.000 -0.002 0.000 1.366 10 I HN 0.508 nan 8.210 nan 0.000 0.466 11 I N 5.331 125.901 120.570 0.000 0.000 2.503 11 I HA 0.286 4.455 4.170 -0.002 0.000 0.277 11 I C -0.748 175.367 176.117 -0.003 0.000 1.078 11 I CA -0.151 61.150 61.300 0.001 0.000 1.184 11 I CB 0.625 38.623 38.000 -0.004 0.000 1.353 11 I HN 0.478 nan 8.210 nan 0.000 0.490 12 D N 4.410 124.810 120.400 -0.001 0.000 2.505 12 D HA 0.069 4.708 4.640 -0.002 0.000 0.250 12 D C 0.629 176.929 176.300 -0.000 0.000 1.164 12 D CA -0.212 53.786 54.000 -0.002 0.000 0.870 12 D CB 2.059 42.856 40.800 -0.004 0.000 1.160 12 D HN 0.432 nan 8.370 nan 0.000 0.549 13 D N 2.130 122.529 120.400 -0.001 0.000 2.123 13 D HA -0.207 4.432 4.640 -0.002 0.000 0.196 13 D C 0.172 176.472 176.300 0.001 0.000 0.992 13 D CA 0.880 54.880 54.000 -0.000 0.000 0.833 13 D CB 0.106 40.905 40.800 -0.001 0.000 0.954 13 D HN 0.344 nan 8.370 nan 0.000 0.455 14 D N 0.499 120.898 120.400 -0.001 0.000 2.349 14 D HA -0.050 4.588 4.640 -0.002 0.000 0.266 14 D C 0.977 177.278 176.300 0.002 0.000 1.293 14 D CA 0.178 54.178 54.000 -0.000 0.000 0.926 14 D CB 0.705 41.503 40.800 -0.002 0.000 1.090 14 D HN 0.278 nan 8.370 nan 0.000 0.502 15 E N 2.396 122.598 120.200 0.004 0.000 2.012 15 E HA -0.180 4.169 4.350 -0.002 0.000 0.197 15 E C 1.914 178.518 176.600 0.007 0.000 1.007 15 E CA 1.278 57.681 56.400 0.006 0.000 0.816 15 E CB 0.170 29.874 29.700 0.006 0.000 0.762 15 E HN 0.395 nan 8.360 nan 0.000 0.451 16 V N 0.529 120.447 119.914 0.006 0.000 2.250 16 V HA -0.329 3.789 4.120 -0.002 0.000 0.253 16 V C 2.416 178.514 176.094 0.006 0.000 1.065 16 V CA 1.889 64.193 62.300 0.007 0.000 1.039 16 V CB -0.612 31.214 31.823 0.005 0.000 0.647 16 V HN 0.234 nan 8.190 nan 0.000 0.446 17 V N -0.407 119.508 119.914 0.002 0.000 2.261 17 V HA -0.269 3.849 4.120 -0.002 0.000 0.246 17 V C 2.572 178.666 176.094 0.000 0.000 1.047 17 V CA 2.429 64.728 62.300 -0.002 0.000 1.015 17 V CB -0.777 31.042 31.823 -0.008 0.000 0.642 17 V HN 0.484 nan 8.190 nan 0.000 0.446 18 R N 0.015 120.516 120.500 0.002 0.000 2.096 18 R HA -0.203 4.135 4.340 -0.002 0.000 0.240 18 R C 2.323 178.631 176.300 0.014 0.000 1.139 18 R CA 1.906 58.010 56.100 0.006 0.000 0.952 18 R CB -0.212 30.091 30.300 0.007 0.000 0.854 18 R HN 0.561 nan 8.270 nan 0.000 0.436 19 E N 0.075 120.285 120.200 0.017 0.000 2.110 19 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 19 E C 1.889 178.509 176.600 0.033 0.000 0.988 19 E CA 1.280 57.694 56.400 0.024 0.000 0.804 19 E CB -0.459 29.254 29.700 0.021 0.000 0.745 19 E HN 0.266 nan 8.360 nan 0.000 0.458 20 S N 0.567 116.284 115.700 0.029 0.000 2.348 20 S HA -0.144 4.325 4.470 -0.002 0.000 0.221 20 S C 2.027 176.663 174.600 0.059 0.000 1.033 20 S CA 0.862 59.086 58.200 0.040 0.000 1.010 20 S CB -0.098 63.114 63.200 0.020 0.000 0.891 20 S HN 0.068 nan 8.310 nan 0.000 0.442 21 L N 1.832 123.074 121.223 0.031 0.000 2.079 21 L HA -0.003 4.336 4.340 -0.002 0.000 0.210 21 L C 2.793 179.712 176.870 0.082 0.000 1.081 21 L CA 1.739 56.599 54.840 0.034 0.000 0.752 21 L CB -1.159 40.895 42.059 -0.007 0.000 0.896 21 L HN 0.404 nan 8.230 nan 0.000 0.433 22 A N -0.502 122.355 122.820 0.063 0.000 1.865 22 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 22 A C 2.525 180.163 177.584 0.089 0.000 1.191 22 A CA 2.035 54.112 52.037 0.066 0.000 0.623 22 A CB -1.051 17.978 19.000 0.047 0.000 0.826 22 A HN 0.390 nan 8.150 nan 0.000 0.444 23 A N -1.696 121.178 122.820 0.090 0.000 1.877 23 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 23 A C 2.184 179.833 177.584 0.109 0.000 1.186 23 A CA 1.716 53.803 52.037 0.084 0.000 0.620 23 A CB -0.884 18.159 19.000 0.073 0.000 0.822 23 A HN 0.740 nan 8.150 nan 0.000 0.443 24 Y N 0.364 120.680 120.300 0.027 0.000 2.114 24 Y HA -0.175 4.374 4.550 -0.002 0.000 0.284 24 Y C 2.063 177.997 175.900 0.055 0.000 1.143 24 Y CA 2.049 60.169 58.100 0.033 0.000 1.135 24 Y CB -0.207 38.265 38.460 0.020 0.000 0.980 24 Y HN 0.217 nan 8.280 nan 0.000 0.499 25 L N -0.051 121.353 121.223 0.302 0.000 2.056 25 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 25 L C 2.901 179.902 176.870 0.217 0.000 1.078 25 L CA 1.511 56.492 54.840 0.235 0.000 0.749 25 L CB -1.289 40.836 42.059 0.110 0.000 0.901 25 L HN 0.410 nan 8.230 nan 0.000 0.433 26 E N 0.365 120.653 120.200 0.147 0.000 2.118 26 E HA -0.278 4.070 4.350 -0.002 0.000 0.195 26 E C 1.714 178.357 176.600 0.071 0.000 0.992 26 E CA 1.838 58.311 56.400 0.121 0.000 0.804 26 E CB -0.703 29.044 29.700 0.078 0.000 0.741 26 E HN 0.509 nan 8.360 nan 0.000 0.458 27 D N 0.272 120.685 120.400 0.021 0.000 2.144 27 D HA -0.024 4.614 4.640 -0.002 0.000 0.200 27 D C 1.232 177.504 176.300 -0.046 0.000 0.978 27 D CA 1.256 55.234 54.000 -0.036 0.000 0.833 27 D CB -0.264 40.480 40.800 -0.092 0.000 0.961 27 D HN 0.321 nan 8.370 nan 0.000 0.470 28 S N 1.173 116.866 115.700 -0.011 0.000 2.930 28 S HA 0.005 4.474 4.470 -0.002 0.000 0.257 28 S C 0.127 174.688 174.600 -0.065 0.000 1.208 28 S CA -0.242 57.961 58.200 0.004 0.000 1.233 28 S CB -0.763 62.500 63.200 0.105 0.000 0.900 28 S HN 0.184 nan 8.310 nan 0.000 0.472 29 N N 1.010 119.643 118.700 -0.112 0.000 2.708 29 N HA -0.197 4.542 4.740 -0.002 0.000 0.255 29 N C -1.468 173.778 175.510 -0.441 0.000 1.046 29 N CA 0.633 53.538 53.050 -0.242 0.000 0.715 29 N CB -1.527 36.777 38.487 -0.305 0.000 0.895 29 N HN 0.344 nan 8.380 nan 0.000 0.545 30 F N -0.934 119.010 119.950 -0.010 0.000 2.613 30 F HA 0.636 5.162 4.527 -0.001 0.000 0.310 30 F C 0.692 176.497 175.800 0.008 0.000 1.085 30 F CA -0.328 57.674 58.000 0.003 0.000 0.945 30 F CB 1.203 40.213 39.000 0.017 0.000 1.298 30 F HN 0.081 nan 8.300 nan 0.000 0.455 31 K N 1.441 121.997 120.400 0.260 0.000 2.234 31 K HA 0.749 5.067 4.320 -0.002 0.000 0.277 31 K C -1.292 175.382 176.600 0.125 0.000 1.038 31 K CA -0.551 55.822 56.287 0.143 0.000 0.888 31 K CB 0.926 33.487 32.500 0.101 0.000 1.091 31 K HN 0.494 nan 8.250 nan 0.000 0.467 32 V N 3.541 123.510 119.914 0.091 0.000 2.350 32 V HA 0.369 4.487 4.120 -0.002 0.000 0.276 32 V C -0.712 175.412 176.094 0.049 0.000 1.028 32 V CA -0.856 61.483 62.300 0.064 0.000 0.860 32 V CB 1.007 32.866 31.823 0.060 0.000 0.990 32 V HN 0.733 nan 8.190 nan 0.000 0.453 33 L N 5.654 126.903 121.223 0.044 0.000 2.277 33 L HA 0.431 4.770 4.340 -0.002 0.000 0.284 33 L C 0.344 177.235 176.870 0.035 0.000 1.028 33 L CA 0.191 55.055 54.840 0.040 0.000 0.835 33 L CB 1.187 43.273 42.059 0.046 0.000 1.215 33 L HN 0.621 nan 8.230 nan 0.000 0.425 34 Q N 2.504 122.322 119.800 0.030 0.000 2.293 34 Q HA 0.601 4.940 4.340 -0.002 0.000 0.263 34 Q C -0.135 175.880 176.000 0.024 0.000 1.002 34 Q CA -0.287 55.530 55.803 0.025 0.000 0.910 34 Q CB 1.297 30.048 28.738 0.022 0.000 1.185 34 Q HN 0.709 nan 8.270 nan 0.000 0.401 35 A N 3.660 126.494 122.820 0.023 0.000 2.271 35 A HA 0.321 4.639 4.320 -0.002 0.000 0.317 35 A C 0.758 178.352 177.584 0.015 0.000 1.245 35 A CA -0.575 51.476 52.037 0.023 0.000 0.857 35 A CB 0.452 19.467 19.000 0.026 0.000 1.175 35 A HN 0.955 nan 8.150 nan 0.000 0.512 36 L N 1.618 122.850 121.223 0.015 0.000 1.971 36 L HA -0.161 4.178 4.340 -0.002 0.000 0.215 36 L C 0.976 177.850 176.870 0.008 0.000 1.072 36 L CA 1.333 56.179 54.840 0.011 0.000 0.758 36 L CB -0.369 41.696 42.059 0.011 0.000 0.889 36 L HN 0.737 nan 8.230 nan 0.000 0.433 37 N N -2.744 115.960 118.700 0.008 0.000 3.243 37 N HA 0.171 4.910 4.740 -0.002 0.000 0.280 37 N C 0.615 176.126 175.510 0.002 0.000 1.545 37 N CA 0.186 53.238 53.050 0.003 0.000 0.854 37 N CB 0.729 39.218 38.487 0.002 0.000 1.612 37 N HN -0.054 nan 8.380 nan 0.000 0.577 38 G N 0.546 109.344 108.800 -0.004 0.000 2.547 38 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.221 38 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.221 38 G C 1.252 176.149 174.900 -0.006 0.000 1.140 38 G CA 1.209 46.303 45.100 -0.010 0.000 0.760 38 G HN 0.363 nan 8.290 nan 0.000 0.583 39 L N 0.088 121.312 121.223 0.002 0.000 2.179 39 L HA 0.149 4.488 4.340 -0.002 0.000 0.208 39 L C 2.760 179.642 176.870 0.019 0.000 1.096 39 L CA 2.022 56.867 54.840 0.009 0.000 0.779 39 L CB -0.578 41.486 42.059 0.009 0.000 0.922 39 L HN 0.335 nan 8.230 nan 0.000 0.443 40 Q N -0.257 119.554 119.800 0.019 0.000 2.045 40 Q HA -0.149 4.190 4.340 -0.002 0.000 0.206 40 Q C 2.121 178.146 176.000 0.041 0.000 0.991 40 Q CA 2.319 58.138 55.803 0.027 0.000 0.851 40 Q CB -0.960 27.791 28.738 0.022 0.000 0.911 40 Q HN 0.482 nan 8.270 nan 0.000 0.418 41 G N 0.395 109.217 108.800 0.037 0.000 2.422 41 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.218 41 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.218 41 G C 1.336 176.291 174.900 0.092 0.000 1.146 41 G CA 0.890 46.025 45.100 0.057 0.000 0.769 41 G HN 0.401 nan 8.290 nan 0.000 0.547 42 L N 0.276 121.531 121.223 0.054 0.000 2.017 42 L HA -0.029 4.310 4.340 -0.002 0.000 0.208 42 L C 2.772 179.715 176.870 0.122 0.000 1.073 42 L CA 1.789 56.672 54.840 0.071 0.000 0.745 42 L CB -0.484 41.590 42.059 0.024 0.000 0.894 42 L HN 0.136 nan 8.230 nan 0.000 0.432 43 Q N -0.479 119.370 119.800 0.082 0.000 2.119 43 Q HA -0.084 4.255 4.340 -0.002 0.000 0.201 43 Q C 2.385 178.432 176.000 0.078 0.000 0.972 43 Q CA 1.757 57.602 55.803 0.070 0.000 0.847 43 Q CB -0.205 28.559 28.738 0.045 0.000 0.903 43 Q HN 0.592 nan 8.270 nan 0.000 0.433 44 I N -0.116 120.508 120.570 0.090 0.000 2.286 44 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 44 I C 2.158 178.335 176.117 0.101 0.000 1.104 44 I CA 0.700 62.048 61.300 0.080 0.000 1.397 44 I CB -0.311 37.736 38.000 0.077 0.000 1.072 44 I HN 0.035 nan 8.210 nan 0.000 0.417 45 F N 2.560 122.515 119.950 0.008 0.000 2.120 45 F HA -0.326 4.200 4.527 -0.002 0.000 0.300 45 F C 2.665 178.470 175.800 0.009 0.000 1.095 45 F CA 2.374 60.379 58.000 0.009 0.000 1.249 45 F CB -0.634 38.370 39.000 0.007 0.000 0.995 45 F HN 0.144 nan 8.300 nan 0.000 0.480 46 E N -0.537 119.697 120.200 0.056 0.000 2.118 46 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 46 E C 2.291 178.820 176.600 -0.119 0.000 0.992 46 E CA 1.557 57.934 56.400 -0.038 0.000 0.804 46 E CB -1.324 28.410 29.700 0.057 0.000 0.741 46 E HN 0.464 nan 8.360 nan 0.000 0.458 47 S N -0.602 115.053 115.700 -0.076 0.000 2.421 47 S HA -0.098 4.371 4.470 -0.002 0.000 0.224 47 S C 1.937 176.479 174.600 -0.096 0.000 1.035 47 S CA 1.095 59.255 58.200 -0.067 0.000 0.953 47 S CB 0.011 63.195 63.200 -0.027 0.000 0.810 47 S HN 0.542 nan 8.310 nan 0.000 0.497 48 E N 0.561 120.693 120.200 -0.113 0.000 2.140 48 E HA 0.089 4.438 4.350 -0.002 0.000 0.191 48 E C 0.036 176.528 176.600 -0.179 0.000 0.973 48 E CA 0.250 56.589 56.400 -0.103 0.000 0.829 48 E CB -0.212 29.460 29.700 -0.047 0.000 0.781 48 E HN 0.401 nan 8.360 nan 0.000 0.466 49 Q N 0.470 120.042 119.800 -0.380 0.000 2.454 49 Q HA -0.133 4.206 4.340 -0.002 0.000 0.341 49 Q C -2.259 173.601 176.000 -0.234 0.000 1.437 49 Q CA 0.469 55.951 55.803 -0.535 0.000 0.935 49 Q CB -1.943 26.577 28.738 -0.364 0.000 1.164 49 Q HN 0.257 nan 8.270 nan 0.000 0.373 50 P HA 0.018 nan 4.420 nan 0.000 0.271 50 P C 0.667 178.017 177.300 0.084 0.000 1.244 50 P CA -0.229 62.895 63.100 0.040 0.000 0.793 50 P CB 0.562 32.330 31.700 0.114 0.000 0.984 51 D N -0.831 119.624 120.400 0.093 0.000 2.183 51 D HA 0.083 4.722 4.640 -0.002 0.000 0.205 51 D C 0.241 176.605 176.300 0.107 0.000 0.962 51 D CA 1.215 55.276 54.000 0.103 0.000 0.849 51 D CB -0.129 40.738 40.800 0.111 0.000 0.978 51 D HN 0.062 nan 8.370 nan 0.000 0.488 52 L N 0.036 121.312 121.223 0.089 0.000 2.455 52 L HA 0.446 4.785 4.340 -0.002 0.000 0.264 52 L C -1.673 175.226 176.870 0.049 0.000 0.968 52 L CA -0.927 53.947 54.840 0.056 0.000 0.827 52 L CB 2.354 44.414 42.059 0.001 0.000 1.317 52 L HN -0.297 nan 8.230 nan 0.000 0.407 53 V N 5.917 125.853 119.914 0.036 0.000 2.448 53 V HA 0.571 4.690 4.120 -0.002 0.000 0.295 53 V C -0.251 175.832 176.094 -0.018 0.000 1.025 53 V CA -0.347 61.963 62.300 0.016 0.000 0.859 53 V CB 1.609 33.428 31.823 -0.008 0.000 0.988 53 V HN 0.609 nan 8.190 nan 0.000 0.431 54 I N 5.338 125.895 120.570 -0.022 0.000 2.410 54 I HA 0.576 4.745 4.170 -0.002 0.000 0.286 54 I C -0.242 175.861 176.117 -0.023 0.000 1.009 54 I CA -0.374 60.909 61.300 -0.029 0.000 1.111 54 I CB 1.618 39.592 38.000 -0.043 0.000 1.262 54 I HN 0.783 nan 8.210 nan 0.000 0.443 55 C N 1.845 121.132 119.300 -0.022 0.000 2.802 55 C HA 0.619 5.078 4.460 -0.002 0.000 0.307 55 C C -0.325 174.657 174.990 -0.015 0.000 1.222 55 C CA -0.831 58.176 59.018 -0.019 0.000 1.580 55 C CB 1.709 29.435 27.740 -0.025 0.000 2.119 55 C HN 0.699 nan 8.230 nan 0.000 0.479 56 D N 0.430 120.823 120.400 -0.012 0.000 2.345 56 D HA 0.186 4.825 4.640 -0.002 0.000 0.247 56 D C 0.482 176.776 176.300 -0.009 0.000 1.108 56 D CA -0.321 53.674 54.000 -0.009 0.000 0.894 56 D CB 1.149 41.944 40.800 -0.008 0.000 1.203 56 D HN 0.755 nan 8.370 nan 0.000 0.430 57 L N 2.987 124.206 121.223 -0.005 0.000 2.591 57 L HA 0.167 4.505 4.340 -0.002 0.000 0.228 57 L C 1.236 178.100 176.870 -0.009 0.000 1.133 57 L CA 0.021 54.856 54.840 -0.008 0.000 0.880 57 L CB -0.086 41.970 42.059 -0.005 0.000 1.033 57 L HN 0.261 nan 8.230 nan 0.000 0.450 63 D N 3.433 123.823 120.400 -0.017 0.000 2.182 63 D HA 0.090 4.729 4.640 -0.002 0.000 0.201 63 D C 1.612 177.899 176.300 -0.022 0.000 0.986 63 D CA 2.161 56.150 54.000 -0.019 0.000 0.847 63 D CB 0.378 41.164 40.800 -0.023 0.000 0.942 63 D HN 0.977 nan 8.370 nan 0.000 0.467 64 G N -0.022 108.763 108.800 -0.025 0.000 2.728 64 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.269 64 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.269 64 G C 0.745 175.625 174.900 -0.033 0.000 1.334 64 G CA 0.164 45.249 45.100 -0.026 0.000 0.974 64 G HN 0.222 nan 8.290 nan 0.000 0.550 65 L N 1.479 122.683 121.223 -0.031 0.000 2.179 65 L HA 0.261 4.599 4.340 -0.002 0.000 0.208 65 L C 2.548 179.395 176.870 -0.037 0.000 1.096 65 L CA 2.403 57.222 54.840 -0.035 0.000 0.779 65 L CB -0.610 41.430 42.059 -0.032 0.000 0.922 65 L HN 0.639 nan 8.230 nan 0.000 0.443 66 E N 0.187 120.367 120.200 -0.033 0.000 2.118 66 E HA -0.244 4.105 4.350 -0.002 0.000 0.195 66 E C 2.240 178.814 176.600 -0.044 0.000 0.992 66 E CA 1.203 57.584 56.400 -0.033 0.000 0.804 66 E CB -0.352 29.332 29.700 -0.025 0.000 0.741 66 E HN 0.407 nan 8.360 nan 0.000 0.458 67 L N 0.004 121.196 121.223 -0.052 0.000 2.012 67 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 67 L C 2.231 179.038 176.870 -0.103 0.000 1.073 67 L CA 1.440 56.235 54.840 -0.075 0.000 0.748 67 L CB -0.210 41.804 42.059 -0.075 0.000 0.891 67 L HN 0.248 nan 8.230 nan 0.000 0.431 68 I N -0.221 120.296 120.570 -0.088 0.000 2.286 68 I HA -0.331 3.838 4.170 -0.002 0.000 0.248 68 I C 3.196 179.266 176.117 -0.078 0.000 1.115 68 I CA 1.330 62.575 61.300 -0.092 0.000 1.392 68 I CB -0.791 37.171 38.000 -0.063 0.000 1.065 68 I HN 0.295 nan 8.210 nan 0.000 0.418 69 R N 1.014 121.479 120.500 -0.057 0.000 2.096 69 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 69 R C 2.197 178.472 176.300 -0.043 0.000 1.127 69 R CA 1.240 57.315 56.100 -0.041 0.000 0.968 69 R CB -1.150 29.132 30.300 -0.031 0.000 0.861 69 R HN 0.287 nan 8.270 nan 0.000 0.440 70 R N 0.385 120.851 120.500 -0.056 0.000 2.092 70 R HA 0.135 4.474 4.340 -0.002 0.000 0.231 70 R C 2.295 178.556 176.300 -0.064 0.000 1.119 70 R CA 1.370 57.441 56.100 -0.048 0.000 0.970 70 R CB -0.633 29.636 30.300 -0.051 0.000 0.864 70 R HN 0.551 nan 8.270 nan 0.000 0.440 71 I N 0.847 121.334 120.570 -0.139 0.000 2.439 71 I HA -0.171 3.998 4.170 -0.002 0.000 0.251 71 I C 2.006 178.088 176.117 -0.058 0.000 1.139 71 I CA 0.833 62.016 61.300 -0.194 0.000 1.438 71 I CB -0.142 37.629 38.000 -0.382 0.000 1.085 71 I HN -0.013 nan 8.210 nan 0.000 0.427 72 R N 0.805 121.278 120.500 -0.044 0.000 2.148 72 R HA -0.093 4.245 4.340 -0.002 0.000 0.223 72 R C 2.378 178.682 176.300 0.008 0.000 1.088 72 R CA 1.292 57.385 56.100 -0.011 0.000 0.985 72 R CB -1.176 29.114 30.300 -0.016 0.000 0.880 72 R HN 0.502 nan 8.270 nan 0.000 0.451 73 Q N 0.133 119.937 119.800 0.007 0.000 2.123 73 Q HA -0.049 4.290 4.340 -0.002 0.000 0.199 73 Q C 1.951 177.973 176.000 0.037 0.000 0.966 73 Q CA 1.880 57.693 55.803 0.017 0.000 0.845 73 Q CB -1.110 27.636 28.738 0.012 0.000 0.907 73 Q HN 0.347 nan 8.270 nan 0.000 0.439 74 T N -0.990 113.600 114.554 0.062 0.000 3.163 74 T HA 0.326 4.675 4.350 -0.002 0.000 0.260 74 T C 1.250 176.000 174.700 0.083 0.000 1.156 74 T CA 1.458 63.614 62.100 0.093 0.000 1.072 74 T CB -1.021 67.953 68.868 0.177 0.000 0.937 74 T HN 1.608 nan 8.240 nan 0.000 0.528 75 A N 0.664 123.522 122.820 0.063 0.000 2.847 75 A HA -0.154 4.165 4.320 -0.002 0.000 0.263 75 A C 0.896 178.520 177.584 0.067 0.000 1.391 75 A CA 0.893 52.961 52.037 0.052 0.000 0.866 75 A CB -2.687 16.336 19.000 0.038 0.000 1.057 75 A HN 1.154 nan 8.150 nan 0.000 0.673 76 S N -1.032 114.732 115.700 0.107 0.000 2.584 76 S HA 0.537 5.006 4.470 -0.002 0.000 0.273 76 S C 0.513 175.175 174.600 0.103 0.000 1.311 76 S CA 0.242 58.524 58.200 0.137 0.000 1.034 76 S CB 1.653 65.027 63.200 0.291 0.000 0.939 76 S HN 0.548 nan 8.310 nan 0.000 0.513 77 E N 0.995 121.250 120.200 0.092 0.000 2.463 77 E HA 0.069 4.418 4.350 -0.002 0.000 0.193 77 E C -0.427 176.222 176.600 0.082 0.000 1.041 77 E CA -0.168 56.273 56.400 0.069 0.000 0.879 77 E CB 0.037 29.768 29.700 0.051 0.000 0.997 77 E HN 0.754 nan 8.360 nan 0.000 0.478 78 T N 3.862 118.493 114.554 0.128 0.000 2.822 78 T HA 0.044 4.393 4.350 -0.002 0.000 0.288 78 T C -2.333 172.412 174.700 0.075 0.000 0.991 78 T CA -0.816 61.368 62.100 0.142 0.000 1.176 78 T CB 0.650 69.691 68.868 0.288 0.000 0.951 78 T HN 0.154 nan 8.240 nan 0.000 0.526 79 P HA 0.383 nan 4.420 nan 0.000 0.272 79 P C -0.484 176.823 177.300 0.011 0.000 1.230 79 P CA -0.348 62.771 63.100 0.031 0.000 0.788 79 P CB 0.535 32.254 31.700 0.032 0.000 0.949 80 I N 1.716 122.285 120.570 -0.002 0.000 2.497 80 I HA 0.331 4.499 4.170 -0.002 0.000 0.284 80 I C -0.302 175.813 176.117 -0.005 0.000 1.060 80 I CA -0.498 60.791 61.300 -0.018 0.000 1.071 80 I CB 1.385 39.360 38.000 -0.042 0.000 1.216 80 I HN 0.124 nan 8.210 nan 0.000 0.442 81 I N 6.740 127.305 120.570 -0.008 0.000 2.325 81 I HA 0.231 4.400 4.170 -0.002 0.000 0.291 81 I C 0.173 176.294 176.117 0.007 0.000 1.019 81 I CA -0.847 60.455 61.300 0.002 0.000 1.302 81 I CB 1.478 39.469 38.000 -0.015 0.000 1.401 81 I HN 0.295 nan 8.210 nan 0.000 0.485 82 V N 6.193 126.128 119.914 0.036 0.000 2.407 82 V HA 0.452 4.571 4.120 -0.002 0.000 0.278 82 V C -0.219 175.906 176.094 0.052 0.000 1.037 82 V CA -0.629 61.694 62.300 0.039 0.000 0.900 82 V CB 1.287 33.141 31.823 0.052 0.000 0.983 82 V HN 0.516 nan 8.190 nan 0.000 0.459 83 L N 5.827 127.065 121.223 0.025 0.000 2.314 83 L HA 0.452 4.791 4.340 -0.002 0.000 0.275 83 L C 0.461 177.347 176.870 0.027 0.000 1.068 83 L CA -0.126 54.727 54.840 0.022 0.000 0.894 83 L CB 1.299 43.357 42.059 -0.003 0.000 1.275 83 L HN 0.946 nan 8.230 nan 0.000 0.432 84 S N -0.254 115.478 115.700 0.054 0.000 2.457 84 S HA 0.243 4.712 4.470 -0.002 0.000 0.216 84 S C 1.186 175.813 174.600 0.045 0.000 1.392 84 S CA -0.393 57.831 58.200 0.041 0.000 1.102 84 S CB 1.240 64.462 63.200 0.036 0.000 1.114 84 S HN 0.660 nan 8.310 nan 0.000 0.484 85 G N 1.879 110.694 108.800 0.024 0.000 2.498 85 G HA2 0.202 4.161 3.960 -0.002 0.000 0.219 85 G HA3 0.202 4.161 3.960 -0.002 0.000 0.219 85 G C 0.719 175.630 174.900 0.018 0.000 1.119 85 G CA 0.201 45.312 45.100 0.018 0.000 0.766 85 G HN 1.074 nan 8.290 nan 0.000 0.552 86 A N 0.228 123.057 122.820 0.015 0.000 2.511 86 A HA 0.507 4.826 4.320 -0.002 0.000 0.242 86 A C 1.389 178.981 177.584 0.014 0.000 1.069 86 A CA 0.361 52.403 52.037 0.009 0.000 0.763 86 A CB 0.496 19.496 19.000 0.000 0.000 1.001 86 A HN 0.535 nan 8.150 nan 0.000 0.498 87 G N 1.945 110.751 108.800 0.010 0.000 3.452 87 G HA2 0.423 4.382 3.960 -0.002 0.000 0.258 87 G HA3 0.423 4.382 3.960 -0.002 0.000 0.258 87 G C 0.096 174.999 174.900 0.005 0.000 1.305 87 G CA 0.136 45.244 45.100 0.013 0.000 1.514 87 G HN 0.559 nan 8.290 nan 0.000 0.593 91 D N 2.889 123.241 120.400 -0.081 0.000 2.077 91 D HA 0.195 4.834 4.640 -0.002 0.000 0.196 91 D C 2.135 178.367 176.300 -0.113 0.000 0.986 91 D CA 2.214 56.167 54.000 -0.077 0.000 0.829 91 D CB -0.581 40.186 40.800 -0.056 0.000 0.983 91 D HN 0.566 nan 8.370 nan 0.000 0.453 92 A N 0.281 122.998 122.820 -0.172 0.000 1.908 92 A HA -0.134 4.185 4.320 -0.002 0.000 0.218 92 A C 2.636 180.040 177.584 -0.301 0.000 1.181 92 A CA 1.875 53.747 52.037 -0.274 0.000 0.627 92 A CB -0.886 17.799 19.000 -0.525 0.000 0.818 92 A HN 0.228 nan 8.150 nan 0.000 0.445 93 V N 0.219 119.962 119.914 -0.285 0.000 2.343 93 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 93 V C 2.333 178.356 176.094 -0.118 0.000 1.051 93 V CA 2.279 64.455 62.300 -0.207 0.000 1.036 93 V CB -0.927 30.803 31.823 -0.154 0.000 0.654 93 V HN 0.654 nan 8.190 nan 0.000 0.451 94 E N 0.295 120.436 120.200 -0.097 0.000 2.204 94 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 94 E C 2.299 178.867 176.600 -0.054 0.000 0.990 94 E CA 1.164 57.526 56.400 -0.064 0.000 0.821 94 E CB -0.287 29.381 29.700 -0.054 0.000 0.750 94 E HN 0.636 nan 8.360 nan 0.000 0.477 95 A N 1.391 124.173 122.820 -0.063 0.000 1.873 95 A HA -0.132 4.187 4.320 -0.002 0.000 0.215 95 A C 2.187 179.754 177.584 -0.029 0.000 1.186 95 A CA 0.935 52.947 52.037 -0.043 0.000 0.616 95 A CB -0.633 18.344 19.000 -0.038 0.000 0.823 95 A HN 0.135 nan 8.150 nan 0.000 0.442 96 L N -0.973 120.231 121.223 -0.031 0.000 2.265 96 L HA -0.125 4.214 4.340 -0.002 0.000 0.215 96 L C 2.641 179.506 176.870 -0.009 0.000 1.117 96 L CA 1.305 56.143 54.840 -0.003 0.000 0.782 96 L CB -0.521 41.544 42.059 0.010 0.000 0.914 96 L HN 0.421 nan 8.230 nan 0.000 0.441 97 R N 0.881 121.367 120.500 -0.024 0.000 2.148 97 R HA -0.083 4.256 4.340 -0.002 0.000 0.227 97 R C 1.796 178.087 176.300 -0.015 0.000 1.103 97 R CA 0.919 57.008 56.100 -0.019 0.000 0.983 97 R CB 0.013 30.297 30.300 -0.027 0.000 0.874 97 R HN 0.390 nan 8.270 nan 0.000 0.451 98 L N -0.765 120.448 121.223 -0.017 0.000 2.611 98 L HA 0.250 4.589 4.340 -0.002 0.000 0.229 98 L C 0.941 177.804 176.870 -0.012 0.000 1.137 98 L CA 0.471 55.301 54.840 -0.017 0.000 0.901 98 L CB 0.740 42.785 42.059 -0.025 0.000 1.098 98 L HN 0.505 nan 8.230 nan 0.000 0.456 99 G N -0.099 108.698 108.800 -0.005 0.000 2.163 99 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.213 99 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.213 99 G C 0.406 175.310 174.900 0.007 0.000 0.991 99 G CA -0.175 44.927 45.100 0.003 0.000 0.653 99 G HN 0.428 nan 8.290 nan 0.000 0.518 100 A N 0.366 123.189 122.820 0.006 0.000 2.520 100 A HA 0.756 5.075 4.320 -0.002 0.000 0.245 100 A C 1.764 179.370 177.584 0.036 0.000 1.072 100 A CA 1.113 53.159 52.037 0.015 0.000 0.761 100 A CB 0.322 19.332 19.000 0.016 0.000 1.004 100 A HN 1.841 nan 8.150 nan 0.000 0.499 101 A N 2.603 125.442 122.820 0.033 0.000 1.829 101 A HA 0.329 4.648 4.320 -0.002 0.000 0.216 101 A C 1.217 178.839 177.584 0.063 0.000 1.207 101 A CA 2.435 54.494 52.037 0.038 0.000 0.622 101 A CB -0.935 18.078 19.000 0.021 0.000 0.846 101 A HN 1.514 nan 8.150 nan 0.000 0.447 102 D N -3.517 116.925 120.400 0.069 0.000 2.652 102 D HA 0.579 5.218 4.640 -0.002 0.000 0.285 102 D C -0.943 175.448 176.300 0.152 0.000 1.173 102 D CA -0.048 54.008 54.000 0.094 0.000 0.981 102 D CB 0.699 41.493 40.800 -0.009 0.000 1.440 102 D HN 1.041 nan 8.370 nan 0.000 0.485 103 Y N -1.119 119.178 120.300 -0.005 0.000 2.346 103 Y HA 0.711 5.260 4.550 -0.002 0.000 0.332 103 Y C -1.188 174.705 175.900 -0.012 0.000 0.985 103 Y CA -1.411 56.682 58.100 -0.011 0.000 1.112 103 Y CB 1.103 39.556 38.460 -0.012 0.000 1.170 103 Y HN 0.491 nan 8.280 nan 0.000 0.447 104 L N 5.429 126.648 121.223 -0.007 0.000 2.322 104 L HA 0.521 4.860 4.340 -0.002 0.000 0.281 104 L C -0.865 176.010 176.870 0.008 0.000 1.014 104 L CA -1.125 53.678 54.840 -0.062 0.000 0.815 104 L CB 1.827 43.846 42.059 -0.066 0.000 1.247 104 L HN 0.620 nan 8.230 nan 0.000 0.421 105 I N 3.315 123.884 120.570 -0.001 0.000 2.312 105 I HA 0.164 4.332 4.170 -0.002 0.000 0.291 105 I C 0.431 176.545 176.117 -0.005 0.000 1.031 105 I CA -0.083 61.231 61.300 0.023 0.000 1.293 105 I CB 0.702 38.723 38.000 0.036 0.000 1.403 105 I HN 0.438 nan 8.210 nan 0.000 0.484 106 K N 7.276 127.674 120.400 -0.003 0.000 2.336 106 K HA 0.127 4.446 4.320 -0.002 0.000 0.262 106 K C -1.480 175.113 176.600 -0.012 0.000 0.992 106 K CA -0.986 55.292 56.287 -0.014 0.000 0.927 106 K CB 0.028 32.521 32.500 -0.011 0.000 0.956 106 K HN 0.315 nan 8.250 nan 0.000 0.495 107 P HA -0.016 nan 4.420 nan 0.000 0.247 107 P C -0.659 176.617 177.300 -0.039 0.000 1.225 107 P CA 0.108 63.193 63.100 -0.025 0.000 0.768 107 P CB -0.325 31.363 31.700 -0.021 0.000 1.020 108 L N -3.164 118.034 121.223 -0.041 0.000 3.954 108 L HA -0.253 4.086 4.340 -0.002 0.000 0.462 108 L C 1.072 177.899 176.870 -0.072 0.000 1.195 108 L CA 0.796 55.600 54.840 -0.059 0.000 0.739 108 L CB -2.907 39.110 42.059 -0.071 0.000 1.599 108 L HN 0.014 nan 8.230 nan 0.000 0.838 109 E N 0.305 120.473 120.200 -0.054 0.000 2.147 109 E HA -0.174 4.175 4.350 -0.002 0.000 0.199 109 E C 0.449 177.011 176.600 -0.062 0.000 1.005 109 E CA 1.647 58.017 56.400 -0.051 0.000 0.810 109 E CB -0.342 29.339 29.700 -0.031 0.000 0.736 109 E HN 0.850 nan 8.360 nan 0.000 0.460 110 D N 0.673 121.036 120.400 -0.061 0.000 2.520 110 D HA -0.050 4.589 4.640 -0.002 0.000 0.243 110 D C 1.329 177.573 176.300 -0.094 0.000 1.160 110 D CA 0.256 54.221 54.000 -0.059 0.000 0.877 110 D CB 0.515 41.281 40.800 -0.057 0.000 1.150 110 D HN 0.054 nan 8.370 nan 0.000 0.494 111 L N 1.859 123.041 121.223 -0.068 0.000 2.162 111 L HA -0.030 4.309 4.340 -0.002 0.000 0.205 111 L C 2.325 179.172 176.870 -0.039 0.000 1.086 111 L CA 0.794 55.560 54.840 -0.124 0.000 0.778 111 L CB -0.322 41.789 42.059 0.087 0.000 0.928 111 L HN 0.413 nan 8.230 nan 0.000 0.446 112 A N 0.256 123.102 122.820 0.042 0.000 1.873 112 A HA -0.105 4.214 4.320 -0.002 0.000 0.215 112 A C 2.347 179.969 177.584 0.063 0.000 1.186 112 A CA 1.463 53.552 52.037 0.087 0.000 0.616 112 A CB -0.785 18.251 19.000 0.059 0.000 0.823 112 A HN 0.144 nan 8.150 nan 0.000 0.442 113 V N 0.187 120.099 119.914 -0.003 0.000 2.282 113 V HA -0.293 3.826 4.120 -0.002 0.000 0.249 113 V C 2.512 178.627 176.094 0.035 0.000 1.057 113 V CA 2.114 64.409 62.300 -0.008 0.000 1.032 113 V CB -1.050 30.734 31.823 -0.065 0.000 0.645 113 V HN 0.606 nan 8.190 nan 0.000 0.447 114 L N 0.505 121.710 121.223 -0.030 0.000 1.990 114 L HA -0.221 4.118 4.340 -0.002 0.000 0.213 114 L C 2.429 179.308 176.870 0.014 0.000 1.072 114 L CA 2.480 57.293 54.840 -0.046 0.000 0.755 114 L CB -0.891 41.083 42.059 -0.141 0.000 0.889 114 L HN 0.462 nan 8.230 nan 0.000 0.432 115 E N -1.962 118.285 120.200 0.078 0.000 2.204 115 E HA -0.303 4.046 4.350 -0.002 0.000 0.194 115 E C 2.114 178.787 176.600 0.122 0.000 0.989 115 E CA 1.042 57.526 56.400 0.141 0.000 0.824 115 E CB -0.108 29.748 29.700 0.261 0.000 0.756 115 E HN 0.776 nan 8.360 nan 0.000 0.477 116 H N -0.699 118.391 119.070 0.034 0.000 2.357 116 H HA 0.049 4.604 4.556 -0.002 0.000 0.301 116 H C 1.871 177.204 175.328 0.008 0.000 1.082 116 H CA 2.007 58.068 56.048 0.023 0.000 1.342 116 H CB 0.076 29.842 29.762 0.007 0.000 1.389 116 H HN -0.007 nan 8.280 nan 0.000 0.511 117 S N -0.815 114.922 115.700 0.061 0.000 2.489 117 S HA -0.027 4.442 4.470 -0.002 0.000 0.228 117 S C 2.088 176.662 174.600 -0.042 0.000 0.995 117 S CA 0.653 58.851 58.200 -0.004 0.000 0.934 117 S CB 0.149 63.362 63.200 0.022 0.000 0.771 117 S HN 0.222 nan 8.310 nan 0.000 0.522 118 V N 1.814 121.704 119.914 -0.040 0.000 2.302 118 V HA -0.043 4.076 4.120 -0.002 0.000 0.243 118 V C 2.518 178.594 176.094 -0.031 0.000 1.036 118 V CA 1.435 63.697 62.300 -0.063 0.000 1.020 118 V CB -0.472 31.278 31.823 -0.122 0.000 0.657 118 V HN 0.368 nan 8.190 nan 0.000 0.453 119 R N 0.011 120.510 120.500 -0.002 0.000 2.105 119 R HA -0.173 4.166 4.340 -0.002 0.000 0.239 119 R C 2.497 178.781 176.300 -0.026 0.000 1.135 119 R CA 1.562 57.677 56.100 0.025 0.000 0.967 119 R CB -0.189 30.124 30.300 0.022 0.000 0.861 119 R HN 0.426 nan 8.270 nan 0.000 0.442 120 R N -0.062 120.382 120.500 -0.095 0.000 2.103 120 R HA -0.170 4.169 4.340 -0.002 0.000 0.234 120 R C 2.372 178.659 176.300 -0.022 0.000 1.132 120 R CA 1.916 57.962 56.100 -0.090 0.000 0.925 120 R CB -0.547 29.670 30.300 -0.138 0.000 0.842 120 R HN 0.289 nan 8.270 nan 0.000 0.430 121 A N 1.118 123.931 122.820 -0.013 0.000 1.908 121 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 121 A C 2.219 179.827 177.584 0.041 0.000 1.181 121 A CA 1.339 53.385 52.037 0.014 0.000 0.627 121 A CB -0.620 18.386 19.000 0.009 0.000 0.818 121 A HN 0.230 nan 8.150 nan 0.000 0.445 122 L N -0.755 120.496 121.223 0.047 0.000 2.201 122 L HA -0.168 4.171 4.340 -0.002 0.000 0.212 122 L C 1.846 178.777 176.870 0.101 0.000 1.105 122 L CA 1.248 56.138 54.840 0.083 0.000 0.775 122 L CB -0.585 41.535 42.059 0.101 0.000 0.913 122 L HN 0.297 nan 8.230 nan 0.000 0.440 123 D N 0.222 120.665 120.400 0.071 0.000 2.149 123 D HA -0.080 4.559 4.640 -0.002 0.000 0.206 123 D C 2.528 178.893 176.300 0.108 0.000 0.967 123 D CA 1.386 55.441 54.000 0.091 0.000 0.848 123 D CB -0.147 40.677 40.800 0.041 0.000 0.998 123 D HN 0.147 nan 8.370 nan 0.000 0.474 124 R N 0.744 121.283 120.500 0.065 0.000 2.341 124 R HA 0.276 4.614 4.340 -0.002 0.000 0.213 124 R C 1.832 178.169 176.300 0.061 0.000 1.082 124 R CA 1.526 57.659 56.100 0.054 0.000 1.017 124 R CB -1.114 29.206 30.300 0.034 0.000 0.860 124 R HN 0.296 nan 8.270 nan 0.000 0.473 125 A N -1.654 121.218 122.820 0.087 0.000 1.963 125 A HA 0.187 4.506 4.320 -0.002 0.000 0.207 125 A C 2.078 179.726 177.584 0.106 0.000 1.243 125 A CA 0.716 52.805 52.037 0.086 0.000 0.728 125 A CB -0.293 18.763 19.000 0.093 0.000 0.895 125 A HN 0.543 nan 8.150 nan 0.000 0.467 126 Y N 0.983 121.296 120.300 0.023 0.000 2.352 126 Y HA -0.066 4.483 4.550 -0.002 0.000 0.292 126 Y C 1.771 177.679 175.900 0.015 0.000 1.136 126 Y CA 1.444 59.556 58.100 0.020 0.000 1.227 126 Y CB -0.135 38.338 38.460 0.021 0.000 0.991 126 Y HN 0.219 nan 8.280 nan 0.000 0.545 127 L N -0.634 120.627 121.223 0.064 0.000 2.072 127 L HA -0.138 4.200 4.340 -0.002 0.000 0.205 127 L C 2.908 179.746 176.870 -0.053 0.000 1.079 127 L CA 1.326 56.163 54.840 -0.005 0.000 0.752 127 L CB -0.870 41.216 42.059 0.045 0.000 0.906 127 L HN 0.143 nan 8.230 nan 0.000 0.436 128 R N -0.131 120.355 120.500 -0.024 0.000 2.189 128 R HA -0.033 4.306 4.340 -0.002 0.000 0.223 128 R C 1.942 178.209 176.300 -0.056 0.000 1.092 128 R CA 1.629 57.714 56.100 -0.026 0.000 0.989 128 R CB -1.597 28.703 30.300 -0.000 0.000 0.876 128 R HN 0.259 nan 8.270 nan 0.000 0.457 129 V N 0.182 120.036 119.914 -0.099 0.000 2.500 129 V HA -0.094 4.025 4.120 -0.002 0.000 0.243 129 V C 2.406 178.384 176.094 -0.194 0.000 1.039 129 V CA 1.548 63.770 62.300 -0.131 0.000 1.053 129 V CB 0.145 31.886 31.823 -0.137 0.000 0.695 129 V HN 0.706 nan 8.190 nan 0.000 0.463 130 E N 1.507 121.524 120.200 -0.306 0.000 2.072 130 E HA -0.255 4.094 4.350 -0.002 0.000 0.191 130 E C 2.127 178.640 176.600 -0.145 0.000 0.985 130 E CA 1.604 57.828 56.400 -0.294 0.000 0.801 130 E CB -0.159 29.309 29.700 -0.386 0.000 0.750 130 E HN 0.763 nan 8.360 nan 0.000 0.452 131 N N 0.256 118.893 118.700 -0.105 0.000 2.188 131 N HA -0.211 4.527 4.740 -0.002 0.000 0.184 131 N C 1.930 177.411 175.510 -0.049 0.000 1.018 131 N CA 1.983 54.997 53.050 -0.059 0.000 0.858 131 N CB -0.867 37.597 38.487 -0.039 0.000 0.989 131 N HN 0.284 nan 8.380 nan 0.000 0.426 132 Q N 0.258 120.025 119.800 -0.054 0.000 2.291 132 Q HA 0.033 4.372 4.340 -0.002 0.000 0.205 132 Q C 2.475 178.450 176.000 -0.041 0.000 0.970 132 Q CA 2.203 57.982 55.803 -0.040 0.000 0.876 132 Q CB -1.271 27.445 28.738 -0.037 0.000 0.935 132 Q HN 0.867 nan 8.270 nan 0.000 0.455 133 R N -1.641 118.824 120.500 -0.058 0.000 2.246 133 R HA 0.248 4.587 4.340 -0.002 0.000 0.199 133 R C 2.323 178.599 176.300 -0.041 0.000 0.984 133 R CA 1.557 57.627 56.100 -0.051 0.000 1.015 133 R CB -1.635 28.624 30.300 -0.068 0.000 0.930 133 R HN 1.110 nan 8.270 nan 0.000 0.475 134 Y N 0.865 121.140 120.300 -0.043 0.000 2.365 134 Y HA 0.108 4.657 4.550 -0.002 0.000 0.293 134 Y C 2.460 178.347 175.900 -0.020 0.000 1.119 134 Y CA 1.158 59.240 58.100 -0.030 0.000 1.203 134 Y CB -0.269 38.173 38.460 -0.030 0.000 1.026 134 Y HN 0.400 nan 8.280 nan 0.000 0.549 135 R N 0.233 120.721 120.500 -0.021 0.000 2.280 135 R HA -0.036 4.303 4.340 -0.002 0.000 0.207 135 R C 0.944 177.237 176.300 -0.012 0.000 1.043 135 R CA 1.178 57.270 56.100 -0.014 0.000 1.006 135 R CB -0.068 30.224 30.300 -0.013 0.000 0.885 135 R HN 0.563 nan 8.270 nan 0.000 0.467 136 D N 0.448 120.840 120.400 -0.015 0.000 2.259 136 D HA -0.020 4.619 4.640 -0.002 0.000 0.216 136 D C 1.493 177.787 176.300 -0.010 0.000 0.961 136 D CA 0.891 54.884 54.000 -0.012 0.000 0.878 136 D CB 0.070 40.861 40.800 -0.014 0.000 1.009 136 D HN 0.059 nan 8.370 nan 0.000 0.490 137 K N 0.343 120.736 120.400 -0.012 0.000 2.097 137 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 137 K C 1.978 178.574 176.600 -0.006 0.000 1.050 137 K CA 0.391 56.672 56.287 -0.009 0.000 0.938 137 K CB -0.030 32.464 32.500 -0.010 0.000 0.718 137 K HN 0.012 nan 8.250 nan 0.000 0.442 138 L N 1.948 123.167 121.223 -0.006 0.000 2.027 138 L HA -0.180 4.158 4.340 -0.002 0.000 0.206 138 L C 2.493 179.362 176.870 -0.002 0.000 1.074 138 L CA 2.559 57.397 54.840 -0.004 0.000 0.745 138 L CB -0.921 41.136 42.059 -0.004 0.000 0.898 138 L HN 0.256 nan 8.230 nan 0.000 0.433 139 E N -0.207 119.992 120.200 -0.003 0.000 2.077 139 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 139 E C 2.207 178.807 176.600 -0.001 0.000 0.989 139 E CA 1.609 58.008 56.400 -0.001 0.000 0.800 139 E CB -1.268 28.430 29.700 -0.002 0.000 0.746 139 E HN 0.742 nan 8.360 nan 0.000 0.452 140 A N 0.604 123.423 122.820 -0.002 0.000 1.969 140 A HA 0.337 4.656 4.320 -0.002 0.000 0.218 140 A C 2.773 180.357 177.584 0.000 0.000 1.169 140 A CA 2.072 54.108 52.037 -0.001 0.000 0.635 140 A CB -0.509 18.489 19.000 -0.002 0.000 0.810 140 A HN 0.922 nan 8.150 nan 0.000 0.445 141 A N 0.325 123.145 122.820 0.000 0.000 1.898 141 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 141 A C 1.909 179.495 177.584 0.004 0.000 1.181 141 A CA 1.764 53.802 52.037 0.002 0.000 0.620 141 A CB -0.561 18.439 19.000 0.001 0.000 0.819 141 A HN 0.504 nan 8.150 nan 0.000 0.442 142 N N -0.214 118.489 118.700 0.004 0.000 2.188 142 N HA -0.126 4.613 4.740 -0.002 0.000 0.184 142 N C 2.063 177.577 175.510 0.006 0.000 1.018 142 N CA 2.006 55.059 53.050 0.006 0.000 0.858 142 N CB -0.611 37.879 38.487 0.005 0.000 0.989 142 N HN 0.561 nan 8.380 nan 0.000 0.426 143 R N 1.204 121.707 120.500 0.004 0.000 2.081 143 R HA -0.018 4.321 4.340 -0.002 0.000 0.235 143 R C 1.999 178.302 176.300 0.005 0.000 1.131 143 R CA 1.855 57.958 56.100 0.004 0.000 0.960 143 R CB -1.381 28.921 30.300 0.003 0.000 0.856 143 R HN 0.545 nan 8.270 nan 0.000 0.436 144 E N -0.283 119.920 120.200 0.005 0.000 2.216 144 E HA -0.073 4.276 4.350 -0.002 0.000 0.192 144 E C 1.994 178.598 176.600 0.008 0.000 0.988 144 E CA 0.985 57.388 56.400 0.005 0.000 0.834 144 E CB -0.012 29.690 29.700 0.004 0.000 0.772 144 E HN 0.399 nan 8.360 nan 0.000 0.479 145 L N 1.039 122.267 121.223 0.009 0.000 2.023 145 L HA -0.116 4.223 4.340 -0.002 0.000 0.205 145 L C 2.097 178.975 176.870 0.014 0.000 1.073 145 L CA 1.747 56.594 54.840 0.012 0.000 0.745 145 L CB -0.432 41.634 42.059 0.011 0.000 0.900 145 L HN 0.079 nan 8.230 nan 0.000 0.435 146 Q N -0.467 119.341 119.800 0.013 0.000 2.226 146 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 146 Q C 2.176 178.185 176.000 0.014 0.000 0.975 146 Q CA 1.328 57.140 55.803 0.015 0.000 0.866 146 Q CB -0.285 28.461 28.738 0.012 0.000 0.915 146 Q HN 0.705 nan 8.270 nan 0.000 0.440 147 A N 0.466 123.293 122.820 0.011 0.000 1.898 147 A HA -0.143 4.175 4.320 -0.002 0.000 0.216 147 A C 2.263 179.855 177.584 0.013 0.000 1.181 147 A CA 1.541 53.584 52.037 0.010 0.000 0.620 147 A CB -0.381 18.624 19.000 0.008 0.000 0.819 147 A HN 0.223 nan 8.150 nan 0.000 0.442 148 S N -0.151 115.558 115.700 0.015 0.000 2.402 148 S HA -0.028 4.441 4.470 -0.002 0.000 0.229 148 S C 1.786 176.400 174.600 0.024 0.000 1.021 148 S CA 1.147 59.358 58.200 0.018 0.000 0.974 148 S CB -0.374 62.837 63.200 0.017 0.000 0.800 148 S HN 0.495 nan 8.310 nan 0.000 0.484 149 L N 1.557 122.795 121.223 0.026 0.000 2.093 149 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 149 L C 2.021 178.908 176.870 0.029 0.000 1.085 149 L CA 0.879 55.739 54.840 0.034 0.000 0.755 149 L CB -0.632 41.448 42.059 0.035 0.000 0.904 149 L HN 0.257 nan 8.230 nan 0.000 0.435 150 N N 0.187 118.899 118.700 0.021 0.000 2.166 150 N HA -0.190 4.549 4.740 -0.002 0.000 0.186 150 N C 1.802 177.321 175.510 0.015 0.000 1.019 150 N CA 1.042 54.101 53.050 0.015 0.000 0.856 150 N CB -0.297 38.196 38.487 0.010 0.000 0.993 150 N HN 0.290 nan 8.380 nan 0.000 0.426 151 L N 0.112 121.345 121.223 0.017 0.000 2.027 151 L HA -0.069 4.270 4.340 -0.002 0.000 0.206 151 L C 2.040 178.925 176.870 0.025 0.000 1.074 151 L CA 0.891 55.742 54.840 0.019 0.000 0.745 151 L CB -0.217 41.853 42.059 0.019 0.000 0.898 151 L HN 0.086 nan 8.230 nan 0.000 0.433 152 L N 0.256 121.499 121.223 0.033 0.000 2.046 152 L HA -0.226 4.112 4.340 -0.002 0.000 0.208 152 L C 2.782 179.677 176.870 0.041 0.000 1.077 152 L CA 2.610 57.477 54.840 0.045 0.000 0.747 152 L CB -1.263 40.830 42.059 0.056 0.000 0.896 152 L HN 0.439 nan 8.230 nan 0.000 0.432 153 Q N -0.333 119.486 119.800 0.032 0.000 2.084 153 Q HA -0.258 4.081 4.340 -0.002 0.000 0.202 153 Q C 2.263 178.264 176.000 0.003 0.000 0.978 153 Q CA 1.820 57.632 55.803 0.015 0.000 0.844 153 Q CB -1.171 27.571 28.738 0.005 0.000 0.898 153 Q HN 0.725 nan 8.270 nan 0.000 0.426 154 E N 0.466 120.669 120.200 0.005 0.000 2.150 154 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 154 E C 1.513 178.114 176.600 0.000 0.000 0.985 154 E CA 1.533 57.933 56.400 -0.001 0.000 0.814 154 E CB -0.204 29.497 29.700 0.002 0.000 0.752 154 E HN 0.617 nan 8.360 nan 0.000 0.466 155 D N -0.177 120.230 120.400 0.013 0.000 2.224 155 D HA -0.109 4.530 4.640 -0.002 0.000 0.205 155 D C 2.024 178.328 176.300 0.006 0.000 0.965 155 D CA 1.752 55.763 54.000 0.017 0.000 0.852 155 D CB 0.089 40.915 40.800 0.043 0.000 0.947 155 D HN 0.333 nan 8.370 nan 0.000 0.494 156 Q N 0.447 120.255 119.800 0.012 0.000 2.137 156 Q HA -0.042 4.297 4.340 -0.002 0.000 0.198 156 Q C 2.012 178.001 176.000 -0.020 0.000 0.960 156 Q CA 1.273 57.081 55.803 0.007 0.000 0.847 156 Q CB -0.958 27.797 28.738 0.027 0.000 0.915 156 Q HN 0.268 nan 8.270 nan 0.000 0.448 157 N N 0.916 119.602 118.700 -0.024 0.000 2.069 157 N HA -0.050 4.689 4.740 -0.002 0.000 0.191 157 N C 1.945 177.433 175.510 -0.037 0.000 1.031 157 N CA 1.830 54.861 53.050 -0.032 0.000 0.852 157 N CB -0.500 37.970 38.487 -0.028 0.000 1.018 157 N HN 0.615 nan 8.380 nan 0.000 0.423 158 A N 0.223 123.020 122.820 -0.038 0.000 2.121 158 A HA 0.099 4.418 4.320 -0.002 0.000 0.218 158 A C 2.277 179.810 177.584 -0.086 0.000 1.154 158 A CA 1.534 53.539 52.037 -0.054 0.000 0.679 158 A CB -0.878 18.094 19.000 -0.047 0.000 0.795 158 A HN 0.361 nan 8.150 nan 0.000 0.458 159 G N -0.735 108.015 108.800 -0.083 0.000 2.403 159 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.216 159 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.216 159 G C 1.689 176.533 174.900 -0.093 0.000 1.154 159 G CA 0.821 45.851 45.100 -0.116 0.000 0.784 159 G HN 0.514 nan 8.290 nan 0.000 0.538 160 R N -0.429 120.038 120.500 -0.056 0.000 2.280 160 R HA 0.206 4.545 4.340 -0.002 0.000 0.195 160 R C 2.816 179.097 176.300 -0.032 0.000 0.935 160 R CA 1.107 57.186 56.100 -0.034 0.000 1.033 160 R CB 0.045 30.334 30.300 -0.019 0.000 0.964 160 R HN 0.417 nan 8.270 nan 0.000 0.489 161 Q N 0.003 119.778 119.800 -0.042 0.000 2.389 161 Q HA 0.057 4.396 4.340 -0.002 0.000 0.204 161 Q C 1.793 177.767 176.000 -0.044 0.000 0.944 161 Q CA 1.171 56.953 55.803 -0.035 0.000 0.908 161 Q CB -0.253 28.465 28.738 -0.034 0.000 1.002 161 Q HN 0.241 nan 8.270 nan 0.000 0.493 162 V N 0.159 120.030 119.914 -0.071 0.000 2.871 162 V HA -0.079 4.040 4.120 -0.002 0.000 0.256 162 V C 0.872 176.920 176.094 -0.077 0.000 1.082 162 V CA 0.859 63.106 62.300 -0.089 0.000 1.105 162 V CB 0.177 31.914 31.823 -0.144 0.000 0.713 162 V HN 0.656 nan 8.190 nan 0.000 0.473 168 P HA 0.270 nan 4.420 nan 0.000 0.276 168 P C -0.627 176.735 177.300 0.103 0.000 1.244 168 P CA -0.470 62.543 63.100 -0.144 0.000 0.801 168 P CB 1.089 32.358 31.700 -0.719 0.000 1.006 169 V N -0.876 119.082 119.914 0.073 0.000 2.637 169 V HA 0.386 4.505 4.120 -0.002 0.000 0.296 169 V C 0.063 176.312 176.094 0.258 0.000 1.046 169 V CA 0.204 62.596 62.300 0.153 0.000 1.066 169 V CB -0.018 31.907 31.823 0.169 0.000 0.968 169 V HN 0.575 nan 8.190 nan 0.000 0.483 170 T N 5.919 120.545 114.554 0.120 0.000 2.848 170 T HA 0.661 5.010 4.350 -0.002 0.000 0.285 170 T C -2.577 172.163 174.700 0.065 0.000 0.995 170 T CA -0.601 61.550 62.100 0.085 0.000 0.970 170 T CB 1.681 70.420 68.868 -0.216 0.000 0.976 170 T HN 0.847 nan 8.240 nan 0.000 0.441 171 P HA 0.398 nan 4.420 nan 0.000 0.297 171 P C -1.526 175.906 177.300 0.220 0.000 1.331 171 P CA -0.599 62.585 63.100 0.140 0.000 0.803 171 P CB 0.567 32.296 31.700 0.049 0.000 0.929 172 W N 3.527 124.923 121.300 0.161 0.000 2.331 172 W HA 0.470 5.129 4.660 -0.002 0.000 0.306 172 W C -0.814 175.798 176.519 0.154 0.000 1.162 172 W CA 0.177 57.621 57.345 0.166 0.000 1.232 172 W CB 1.074 30.685 29.460 0.252 0.000 1.235 172 W HN 0.236 nan 8.180 nan 0.000 0.479 173 S N 6.695 122.041 115.700 -0.589 0.000 2.502 173 S HA 0.610 5.078 4.470 -0.002 0.000 0.304 173 S C -1.485 172.545 174.600 -0.949 0.000 1.097 173 S CA -0.636 57.231 58.200 -0.555 0.000 1.045 173 S CB 1.548 64.570 63.200 -0.297 0.000 1.019 173 S HN 0.404 nan 8.310 nan 0.000 0.481 174 I N 2.965 123.113 120.570 -0.704 0.000 2.533 174 I HA 0.308 4.477 4.170 -0.002 0.000 0.290 174 I C 0.065 176.071 176.117 -0.184 0.000 1.056 174 I CA -0.668 60.332 61.300 -0.500 0.000 1.057 174 I CB 1.120 38.876 38.000 -0.406 0.000 1.240 174 I HN 0.922 nan 8.210 nan 0.000 0.423 175 E N 5.348 125.467 120.200 -0.135 0.000 2.202 175 E HA -0.280 4.069 4.350 -0.002 0.000 0.214 175 E C 0.785 177.337 176.600 -0.079 0.000 1.303 175 E CA 0.718 57.072 56.400 -0.077 0.000 0.714 175 E CB -2.233 27.448 29.700 -0.031 0.000 1.130 175 E HN 1.558 nan 8.360 nan 0.000 0.356 176 G N -0.486 108.248 108.800 -0.109 0.000 2.194 176 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.236 176 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.236 176 G C 0.178 175.001 174.900 -0.128 0.000 0.987 176 G CA 0.139 45.176 45.100 -0.104 0.000 0.635 176 G HN 0.345 nan 8.290 nan 0.000 0.520 177 L N 1.026 122.163 121.223 -0.143 0.000 2.287 177 L HA 0.636 4.975 4.340 -0.002 0.000 0.287 177 L C 0.105 176.813 176.870 -0.270 0.000 1.022 177 L CA -0.611 54.099 54.840 -0.216 0.000 0.814 177 L CB 1.823 43.797 42.059 -0.143 0.000 1.217 177 L HN 0.255 nan 8.230 nan 0.000 0.420 178 E N 3.347 123.328 120.200 -0.365 0.000 2.113 178 E HA 0.432 4.781 4.350 -0.002 0.000 0.273 178 E C -1.481 174.857 176.600 -0.436 0.000 0.924 178 E CA -0.591 55.641 56.400 -0.280 0.000 0.764 178 E CB 0.952 30.535 29.700 -0.194 0.000 1.104 178 E HN 0.305 nan 8.360 nan 0.000 0.406 179 F N 2.282 122.117 119.950 -0.192 0.000 2.420 179 F HA 0.407 4.932 4.527 -0.002 0.000 0.342 179 F C 0.082 175.813 175.800 -0.115 0.000 1.113 179 F CA -0.485 57.319 58.000 -0.326 0.000 1.059 179 F CB 2.004 40.433 39.000 -0.951 0.000 1.128 179 F HN 0.234 nan 8.300 nan 0.000 0.475 180 S N 1.418 117.176 115.700 0.098 0.000 2.571 180 S HA 0.513 4.982 4.470 -0.002 0.000 0.284 180 S C -1.537 173.174 174.600 0.185 0.000 1.128 180 S CA -0.882 57.385 58.200 0.111 0.000 0.970 180 S CB 1.268 64.480 63.200 0.019 0.000 1.039 180 S HN 0.726 nan 8.310 nan 0.000 0.485 181 H N -0.092 119.083 119.070 0.174 0.000 2.877 181 H HA 0.733 5.287 4.556 -0.002 0.000 0.347 181 H C -1.011 174.380 175.328 0.104 0.000 1.042 181 H CA -0.871 55.257 56.048 0.134 0.000 1.276 181 H CB 0.923 30.780 29.762 0.158 0.000 1.681 181 H HN 0.383 nan 8.280 nan 0.000 0.521 182 R N 3.559 124.159 120.500 0.165 0.000 2.476 182 R HA 0.412 4.751 4.340 -0.002 0.000 0.305 182 R C -0.573 175.823 176.300 0.160 0.000 0.965 182 R CA -0.945 55.229 56.100 0.123 0.000 0.867 182 R CB 2.062 32.406 30.300 0.073 0.000 1.176 182 R HN 0.836 nan 8.270 nan 0.000 0.447 183 I N 0.347 121.014 120.570 0.160 0.000 2.359 183 I HA 0.488 4.656 4.170 -0.002 0.000 0.294 183 I C -0.607 175.572 176.117 0.104 0.000 0.987 183 I CA -0.960 60.425 61.300 0.141 0.000 1.225 183 I CB 1.260 39.349 38.000 0.149 0.000 1.366 183 I HN 0.417 nan 8.210 nan 0.000 0.466 184 I N 7.804 128.432 120.570 0.097 0.000 2.412 184 I HA 0.421 4.589 4.170 -0.002 0.000 0.279 184 I C -2.322 173.836 176.117 0.069 0.000 1.063 184 I CA -1.887 59.458 61.300 0.076 0.000 1.193 184 I CB 0.771 38.817 38.000 0.075 0.000 1.370 184 I HN 0.448 nan 8.210 nan 0.000 0.479 185 P HA 0.248 nan 4.420 nan 0.000 0.280 185 P C -0.136 177.181 177.300 0.029 0.000 1.244 185 P CA -0.401 62.727 63.100 0.045 0.000 0.784 185 P CB 0.894 32.613 31.700 0.031 0.000 0.913 186 S N 2.685 118.409 115.700 0.040 0.000 2.849 186 S HA 0.150 4.619 4.470 -0.002 0.000 0.244 186 S C 0.823 175.411 174.600 -0.020 0.000 1.297 186 S CA -0.156 58.070 58.200 0.044 0.000 1.241 186 S CB -1.126 62.131 63.200 0.096 0.000 0.958 186 S HN 0.351 nan 8.310 nan 0.000 0.489 187 L N -1.314 119.847 121.223 -0.103 0.000 3.153 187 L HA -0.300 4.039 4.340 -0.002 0.000 0.369 187 L C 0.071 176.773 176.870 -0.280 0.000 3.110 187 L CA 1.840 56.524 54.840 -0.260 0.000 2.423 187 L CB -1.567 40.207 42.059 -0.475 0.000 2.474 187 L HN 0.467 nan 8.230 nan 0.000 0.797 188 Y N 0.828 121.081 120.300 -0.080 0.000 2.411 188 Y HA 0.422 4.971 4.550 -0.002 0.000 0.333 188 Y C 0.910 176.758 175.900 -0.087 0.000 1.186 188 Y CA -0.728 57.305 58.100 -0.111 0.000 1.381 188 Y CB 0.192 38.501 38.460 -0.252 0.000 1.273 188 Y HN 0.033 nan 8.280 nan 0.000 0.546 189 L N 3.277 124.566 121.223 0.112 0.000 2.514 189 L HA 0.034 4.373 4.340 -0.002 0.000 0.280 189 L C 0.473 177.415 176.870 0.120 0.000 1.223 189 L CA 0.284 55.178 54.840 0.090 0.000 0.864 189 L CB 0.276 42.386 42.059 0.085 0.000 1.118 189 L HN 0.822 nan 8.230 nan 0.000 0.494 190 S N 0.660 116.427 115.700 0.112 0.000 2.648 190 S HA 0.558 5.027 4.470 -0.002 0.000 0.305 190 S C 0.605 175.287 174.600 0.136 0.000 1.094 190 S CA -0.279 58.005 58.200 0.142 0.000 0.983 190 S CB 1.773 65.049 63.200 0.125 0.000 1.101 190 S HN 0.691 nan 8.310 nan 0.000 0.514 191 G N 0.103 108.992 108.800 0.148 0.000 2.744 191 G HA2 0.116 4.075 3.960 -0.002 0.000 0.211 191 G HA3 0.116 4.075 3.960 -0.002 0.000 0.211 191 G C -0.045 174.955 174.900 0.168 0.000 1.146 191 G CA -0.040 45.144 45.100 0.139 0.000 0.787 191 G HN 0.884 nan 8.290 nan 0.000 0.534 192 D N 0.035 120.538 120.400 0.171 0.000 2.383 192 D HA 0.325 4.964 4.640 -0.002 0.000 0.252 192 D C -0.848 175.599 176.300 0.245 0.000 1.166 192 D CA -0.717 53.396 54.000 0.188 0.000 0.879 192 D CB 1.183 42.075 40.800 0.154 0.000 1.164 192 D HN 0.047 nan 8.370 nan 0.000 0.462 193 F N 2.756 122.755 119.950 0.081 0.000 2.573 193 F HA 0.440 4.966 4.527 -0.002 0.000 0.316 193 F C -1.967 173.857 175.800 0.040 0.000 1.148 193 F CA -1.220 56.810 58.000 0.049 0.000 0.940 193 F CB 1.654 40.692 39.000 0.063 0.000 1.214 193 F HN 0.298 nan 8.300 nan 0.000 0.448 194 V N 5.419 124.872 119.914 -0.767 0.000 2.555 194 V HA 0.728 4.847 4.120 -0.002 0.000 0.302 194 V C -1.850 173.517 176.094 -1.212 0.000 1.038 194 V CA -0.047 61.754 62.300 -0.831 0.000 0.887 194 V CB 1.782 33.361 31.823 -0.406 0.000 0.991 194 V HN 0.888 nan 8.190 nan 0.000 0.434 195 D N 4.471 124.117 120.400 -1.258 0.000 2.990 195 D HA 0.468 5.107 4.640 -0.002 0.000 0.227 195 D C -1.527 174.282 176.300 -0.819 0.000 1.249 195 D CA -0.259 53.133 54.000 -1.013 0.000 0.891 195 D CB 1.645 42.039 40.800 -0.677 0.000 1.647 195 D HN 0.573 nan 8.370 nan 0.000 0.530 196 Y N 1.453 121.521 120.300 -0.387 0.000 2.446 196 Y HA 0.817 5.365 4.550 -0.002 0.000 0.345 196 Y C -1.175 174.579 175.900 -0.243 0.000 0.984 196 Y CA -1.528 56.335 58.100 -0.395 0.000 1.058 196 Y CB 0.984 39.128 38.460 -0.527 0.000 1.220 196 Y HN 0.227 nan 8.280 nan 0.000 0.455 197 F N -1.082 118.808 119.950 -0.101 0.000 2.613 197 F HA 0.982 5.508 4.527 -0.002 0.000 0.310 197 F C -0.368 175.370 175.800 -0.102 0.000 1.085 197 F CA -1.820 56.091 58.000 -0.149 0.000 0.945 197 F CB 1.013 39.956 39.000 -0.095 0.000 1.298 197 F HN 0.816 nan 8.300 nan 0.000 0.455 198 R N 0.800 121.313 120.500 0.022 0.000 2.368 198 R HA 0.832 5.170 4.340 -0.002 0.000 0.302 198 R C -1.589 174.774 176.300 0.105 0.000 1.002 198 R CA -0.609 55.514 56.100 0.037 0.000 0.929 198 R CB 1.119 31.460 30.300 0.070 0.000 1.073 198 R HN 0.794 nan 8.270 nan 0.000 0.464 199 V N 2.352 122.309 119.914 0.073 0.000 2.444 199 V HA 0.361 4.480 4.120 -0.002 0.000 0.294 199 V C 0.351 176.460 176.094 0.024 0.000 1.022 199 V CA 0.306 62.636 62.300 0.050 0.000 0.850 199 V CB 1.427 33.284 31.823 0.055 0.000 0.992 199 V HN 1.153 nan 8.190 nan 0.000 0.426 200 D N 3.103 123.508 120.400 0.009 0.000 3.046 200 D HA -0.252 4.387 4.640 -0.002 0.000 0.210 200 D C 1.019 177.339 176.300 0.033 0.000 1.124 200 D CA 1.841 55.847 54.000 0.010 0.000 0.986 200 D CB -0.620 40.175 40.800 -0.008 0.000 1.118 200 D HN 1.011 nan 8.370 nan 0.000 0.416 201 E N -1.249 118.985 120.200 0.057 0.000 3.680 201 E HA -0.331 4.018 4.350 -0.002 0.000 0.309 201 E C 0.815 177.456 176.600 0.067 0.000 0.793 201 E CA 2.270 58.719 56.400 0.081 0.000 1.083 201 E CB -1.113 28.633 29.700 0.076 0.000 1.548 201 E HN 0.745 nan 8.360 nan 0.000 0.456 202 R N -2.033 118.495 120.500 0.045 0.000 2.487 202 R HA 0.391 4.730 4.340 -0.002 0.000 0.272 202 R C 0.753 177.070 176.300 0.029 0.000 0.928 202 R CA 0.663 56.783 56.100 0.032 0.000 1.077 202 R CB 1.024 31.332 30.300 0.014 0.000 1.265 202 R HN 0.094 nan 8.270 nan 0.000 0.537 203 R N 0.847 121.367 120.500 0.033 0.000 2.628 203 R HA 0.625 4.964 4.340 -0.002 0.000 0.288 203 R C -1.243 175.077 176.300 0.033 0.000 0.980 203 R CA -0.501 55.615 56.100 0.026 0.000 0.891 203 R CB 1.605 31.907 30.300 0.004 0.000 1.188 203 R HN -0.055 nan 8.270 nan 0.000 0.450 204 V N 1.325 121.265 119.914 0.044 0.000 2.487 204 V HA 0.860 4.979 4.120 -0.002 0.000 0.298 204 V C -0.042 176.046 176.094 -0.011 0.000 1.028 204 V CA -0.832 61.486 62.300 0.031 0.000 0.860 204 V CB 1.653 33.570 31.823 0.157 0.000 0.991 204 V HN 1.233 nan 8.190 nan 0.000 0.427 205 A N 5.302 127.973 122.820 -0.248 0.000 2.350 205 A HA 1.013 5.331 4.320 -0.002 0.000 0.324 205 A C -0.973 176.431 177.584 -0.301 0.000 1.118 205 A CA -0.452 51.375 52.037 -0.350 0.000 0.783 205 A CB 1.101 19.731 19.000 -0.616 0.000 1.236 205 A HN 1.104 nan 8.150 nan 0.000 0.457 206 F N 0.241 120.102 119.950 -0.148 0.000 2.591 206 F HA 0.823 5.349 4.527 -0.002 0.000 0.309 206 F C -1.072 174.775 175.800 0.078 0.000 1.098 206 F CA -1.278 56.673 58.000 -0.080 0.000 0.937 206 F CB 1.117 40.167 39.000 0.084 0.000 1.250 206 F HN 0.741 nan 8.300 nan 0.000 0.447 207 Y N 2.221 122.568 120.300 0.079 0.000 2.558 207 Y HA 0.773 5.322 4.550 -0.002 0.000 0.333 207 Y C -2.469 173.449 175.900 0.030 0.000 1.125 207 Y CA -1.697 56.408 58.100 0.009 0.000 1.039 207 Y CB 1.559 39.994 38.460 -0.041 0.000 1.331 207 Y HN 0.915 nan 8.280 nan 0.000 0.456 208 L N 3.383 124.738 121.223 0.220 0.000 2.349 208 L HA 0.987 5.326 4.340 -0.002 0.000 0.278 208 L C -0.927 176.057 176.870 0.190 0.000 0.996 208 L CA -0.734 54.180 54.840 0.123 0.000 0.825 208 L CB 1.280 43.401 42.059 0.103 0.000 1.243 208 L HN 1.017 nan 8.230 nan 0.000 0.412 209 A N 3.272 126.201 122.820 0.181 0.000 2.354 209 A HA 0.808 5.127 4.320 -0.002 0.000 0.321 209 A C -1.463 176.234 177.584 0.189 0.000 1.125 209 A CA -0.444 51.721 52.037 0.212 0.000 0.799 209 A CB 1.245 20.417 19.000 0.287 0.000 1.293 209 A HN 0.678 nan 8.150 nan 0.000 0.452 210 D N 0.361 120.868 120.400 0.179 0.000 2.891 210 D HA 0.416 5.055 4.640 -0.002 0.000 0.224 210 D C -1.355 175.035 176.300 0.151 0.000 1.321 210 D CA -0.128 53.971 54.000 0.164 0.000 0.929 210 D CB 1.743 42.633 40.800 0.149 0.000 1.551 210 D HN 0.272 nan 8.370 nan 0.000 0.574 211 V N 2.536 122.536 119.914 0.143 0.000 2.546 211 V HA 0.337 4.456 4.120 -0.002 0.000 0.284 211 V C 0.977 177.130 176.094 0.099 0.000 1.050 211 V CA -0.653 61.715 62.300 0.114 0.000 0.981 211 V CB 1.449 33.331 31.823 0.098 0.000 0.990 211 V HN 0.693 nan 8.190 nan 0.000 0.474 212 S N 4.099 119.849 115.700 0.083 0.000 2.573 212 S HA 0.349 4.817 4.470 -0.002 0.000 0.297 212 S C 1.045 175.666 174.600 0.034 0.000 1.280 212 S CA 0.771 59.017 58.200 0.077 0.000 1.061 212 S CB -0.456 62.798 63.200 0.089 0.000 0.812 212 S HN 1.919 nan 8.310 nan 0.000 0.500 213 G N 4.117 112.939 108.800 0.036 0.000 2.582 213 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.288 213 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.288 213 G C -0.310 174.619 174.900 0.047 0.000 1.247 213 G CA 1.034 46.119 45.100 -0.025 0.000 0.972 213 G HN 2.037 nan 8.290 nan 0.000 0.557 214 H N -2.216 116.872 119.070 0.031 0.000 3.017 214 H HA 0.798 5.353 4.556 -0.002 0.000 0.346 214 H C 0.141 175.491 175.328 0.038 0.000 1.286 214 H CA 0.211 56.285 56.048 0.044 0.000 1.120 214 H CB 1.320 31.113 29.762 0.053 0.000 1.860 214 H HN 2.386 nan 8.280 nan 0.000 0.542 215 G N -0.966 107.998 108.800 0.273 0.000 2.369 215 G HA2 0.455 4.414 3.960 -0.002 0.000 0.293 215 G HA3 0.455 4.414 3.960 -0.002 0.000 0.293 215 G C 0.217 175.205 174.900 0.147 0.000 1.301 215 G CA -0.239 44.981 45.100 0.201 0.000 0.913 215 G HN 1.166 nan 8.290 nan 0.000 0.540 216 A N -0.300 122.601 122.820 0.135 0.000 1.930 216 A HA 0.217 4.536 4.320 -0.002 0.000 0.217 216 A C 2.639 180.356 177.584 0.221 0.000 1.175 216 A CA 2.837 54.961 52.037 0.144 0.000 0.627 216 A CB -0.797 18.300 19.000 0.161 0.000 0.815 216 A HN 1.328 nan 8.150 nan 0.000 0.443 217 S N 0.452 116.268 115.700 0.194 0.000 2.370 217 S HA -0.147 4.322 4.470 -0.002 0.000 0.226 217 S C 2.259 176.963 174.600 0.173 0.000 1.033 217 S CA 1.526 59.844 58.200 0.197 0.000 1.011 217 S CB -0.366 62.873 63.200 0.066 0.000 0.852 217 S HN 0.646 nan 8.310 nan 0.000 0.457 218 S N 1.824 117.590 115.700 0.110 0.000 2.374 218 S HA -0.137 4.332 4.470 -0.002 0.000 0.227 218 S C 2.260 176.905 174.600 0.076 0.000 1.037 218 S CA 1.068 59.321 58.200 0.088 0.000 1.024 218 S CB -0.583 62.672 63.200 0.092 0.000 0.861 218 S HN 0.637 nan 8.310 nan 0.000 0.456 219 A N 0.712 123.560 122.820 0.047 0.000 1.933 219 A HA -0.049 4.270 4.320 -0.002 0.000 0.218 219 A C 1.834 179.339 177.584 -0.131 0.000 1.175 219 A CA 1.325 53.321 52.037 -0.069 0.000 0.628 219 A CB -0.849 18.063 19.000 -0.146 0.000 0.814 219 A HN 0.470 nan 8.150 nan 0.000 0.444 220 F N -0.302 119.623 119.950 -0.041 0.000 2.293 220 F HA -0.102 4.424 4.527 -0.002 0.000 0.300 220 F C 2.297 178.058 175.800 -0.064 0.000 1.086 220 F CA 1.350 59.313 58.000 -0.062 0.000 1.375 220 F CB -0.178 38.788 39.000 -0.056 0.000 1.045 220 F HN 0.038 nan 8.300 nan 0.000 0.516 221 V N -0.538 119.455 119.914 0.132 0.000 2.591 221 V HA -0.221 3.898 4.120 -0.002 0.000 0.249 221 V C 2.458 178.576 176.094 0.040 0.000 1.053 221 V CA 2.007 64.354 62.300 0.079 0.000 1.068 221 V CB -1.328 30.539 31.823 0.073 0.000 0.689 221 V HN 0.508 nan 8.190 nan 0.000 0.462 222 T N -0.412 114.135 114.554 -0.011 0.000 2.915 222 T HA -0.139 4.210 4.350 -0.002 0.000 0.269 222 T C 1.871 176.374 174.700 -0.328 0.000 1.071 222 T CA 1.666 63.699 62.100 -0.112 0.000 1.132 222 T CB -0.436 68.346 68.868 -0.142 0.000 0.878 222 T HN 0.474 nan 8.240 nan 0.000 0.479 223 V N 1.189 120.967 119.914 -0.227 0.000 2.591 223 V HA 0.083 4.201 4.120 -0.002 0.000 0.249 223 V C 2.381 178.440 176.094 -0.059 0.000 1.053 223 V CA 1.125 63.294 62.300 -0.218 0.000 1.068 223 V CB -1.153 30.563 31.823 -0.179 0.000 0.689 223 V HN 0.525 nan 8.190 nan 0.000 0.462 224 L N -0.987 120.243 121.223 0.011 0.000 2.291 224 L HA 0.183 4.522 4.340 -0.002 0.000 0.214 224 L C 2.242 179.225 176.870 0.187 0.000 1.120 224 L CA 1.472 56.392 54.840 0.133 0.000 0.799 224 L CB -1.338 40.777 42.059 0.093 0.000 0.925 224 L HN 0.225 nan 8.230 nan 0.000 0.446 225 L N 0.589 121.884 121.223 0.121 0.000 2.005 225 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 225 L C 3.202 180.195 176.870 0.204 0.000 1.072 225 L CA 1.991 56.929 54.840 0.163 0.000 0.744 225 L CB -0.975 41.245 42.059 0.268 0.000 0.895 225 L HN 0.434 nan 8.230 nan 0.000 0.433 226 K N 0.105 120.643 120.400 0.229 0.000 2.283 226 K HA -0.143 4.176 4.320 -0.002 0.000 0.202 226 K C 0.888 177.567 176.600 0.133 0.000 1.048 226 K CA 0.857 57.295 56.287 0.252 0.000 0.948 226 K CB -0.913 31.680 32.500 0.155 0.000 0.742 226 K HN 0.205 nan 8.250 nan 0.000 0.458 230 T N 2.389 116.808 114.554 -0.225 0.000 3.044 230 T HA 0.156 4.505 4.350 -0.002 0.000 0.255 230 T C 1.981 176.588 174.700 -0.154 0.000 1.073 230 T CA 0.920 62.855 62.100 -0.274 0.000 1.125 230 T CB -0.037 68.691 68.868 -0.232 0.000 0.908 230 T HN 0.678 nan 8.240 nan 0.000 0.480 231 R N 0.861 121.224 120.500 -0.229 0.000 2.148 231 R HA 0.120 4.459 4.340 -0.002 0.000 0.223 231 R C 1.621 177.835 176.300 -0.144 0.000 1.088 231 R CA 0.911 56.869 56.100 -0.237 0.000 0.985 231 R CB -0.599 29.419 30.300 -0.470 0.000 0.880 231 R HN 0.206 nan 8.270 nan 0.000 0.451 232 L N 0.864 121.997 121.223 -0.150 0.000 2.418 232 L HA 0.025 4.364 4.340 -0.002 0.000 0.218 232 L C 2.037 178.849 176.870 -0.098 0.000 1.125 232 L CA 0.671 55.428 54.840 -0.139 0.000 0.835 232 L CB -0.394 41.561 42.059 -0.173 0.000 0.953 232 L HN 0.206 nan 8.230 nan 0.000 0.454 233 L N -1.024 120.144 121.223 -0.091 0.000 1.994 233 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 233 L C 1.344 178.113 176.870 -0.169 0.000 1.071 233 L CA 1.853 56.621 54.840 -0.119 0.000 0.745 233 L CB -0.726 41.205 42.059 -0.214 0.000 0.892 233 L HN 0.224 nan 8.230 nan 0.000 0.431 234 Y N -0.007 120.252 120.300 -0.069 0.000 2.627 234 Y HA 0.091 4.640 4.550 -0.002 0.000 0.339 234 Y C 2.007 177.881 175.900 -0.044 0.000 1.137 234 Y CA 0.347 58.419 58.100 -0.047 0.000 1.361 234 Y CB -0.376 38.046 38.460 -0.063 0.000 1.180 234 Y HN 0.429 nan 8.280 nan 0.000 0.512 235 E N 0.083 120.307 120.200 0.041 0.000 2.127 235 E HA -0.034 4.315 4.350 -0.002 0.000 0.191 235 E C 1.062 177.685 176.600 0.038 0.000 0.964 235 E CA 0.516 56.923 56.400 0.012 0.000 0.832 235 E CB 0.277 29.941 29.700 -0.060 0.000 0.790 235 E HN 0.394 nan 8.360 nan 0.000 0.465 243 P HA 0.297 nan 4.420 nan 0.000 0.270 243 P C 0.294 177.509 177.300 -0.141 0.000 1.242 243 P CA 0.096 63.153 63.100 -0.072 0.000 0.768 243 P CB 1.317 32.984 31.700 -0.054 0.000 0.820 244 E N 3.192 123.288 120.200 -0.172 0.000 2.057 244 E HA 0.096 4.445 4.350 -0.002 0.000 0.190 244 E C -0.216 175.983 176.600 -0.669 0.000 0.969 244 E CA 1.250 57.418 56.400 -0.387 0.000 0.812 244 E CB 0.049 29.588 29.700 -0.268 0.000 0.777 244 E HN 0.336 nan 8.360 nan 0.000 0.455 245 F N -0.873 119.057 119.950 -0.033 0.000 2.894 245 F HA 0.509 5.035 4.527 -0.002 0.000 0.332 245 F C -0.651 175.128 175.800 -0.035 0.000 1.192 245 F CA -1.000 56.978 58.000 -0.036 0.000 0.980 245 F CB 1.262 40.231 39.000 -0.052 0.000 1.448 245 F HN -0.394 nan 8.300 nan 0.000 0.514 246 K N 0.900 121.430 120.400 0.218 0.000 2.324 246 K HA 0.372 4.691 4.320 -0.002 0.000 0.253 246 K C -2.280 174.345 176.600 0.042 0.000 0.932 246 K CA -1.616 54.723 56.287 0.088 0.000 0.799 246 K CB 2.137 34.677 32.500 0.065 0.000 1.154 246 K HN 0.068 nan 8.250 nan 0.000 0.425 247 P HA -0.227 nan 4.420 nan 0.000 0.218 247 P C 1.230 178.510 177.300 -0.034 0.000 1.148 247 P CA 1.234 64.318 63.100 -0.027 0.000 0.822 247 P CB 0.212 31.889 31.700 -0.038 0.000 0.784 248 S N -0.588 115.113 115.700 0.001 0.000 2.374 248 S HA -0.257 4.211 4.470 -0.002 0.000 0.227 248 S C 2.151 176.765 174.600 0.024 0.000 1.037 248 S CA 1.804 60.026 58.200 0.037 0.000 1.024 248 S CB -1.634 61.604 63.200 0.063 0.000 0.861 248 S HN 0.279 nan 8.310 nan 0.000 0.456 249 E N 1.025 121.236 120.200 0.019 0.000 2.208 249 E HA 0.118 4.467 4.350 -0.002 0.000 0.193 249 E C 2.155 178.760 176.600 0.008 0.000 0.988 249 E CA 1.109 57.526 56.400 0.028 0.000 0.828 249 E CB -1.190 28.518 29.700 0.014 0.000 0.763 249 E HN 0.520 nan 8.360 nan 0.000 0.478 250 V N 0.926 120.800 119.914 -0.067 0.000 2.358 250 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 250 V C 2.706 178.722 176.094 -0.130 0.000 1.047 250 V CA 1.594 63.829 62.300 -0.108 0.000 1.035 250 V CB -0.420 31.333 31.823 -0.116 0.000 0.658 250 V HN 0.556 nan 8.190 nan 0.000 0.452 251 L N 0.040 121.116 121.223 -0.246 0.000 2.187 251 L HA -0.175 4.164 4.340 -0.002 0.000 0.213 251 L C 2.635 179.174 176.870 -0.552 0.000 1.100 251 L CA 1.312 55.853 54.840 -0.498 0.000 0.765 251 L CB -0.709 40.842 42.059 -0.846 0.000 0.904 251 L HN 0.393 nan 8.230 nan 0.000 0.437 252 A N -0.618 122.024 122.820 -0.297 0.000 1.897 252 A HA -0.213 4.106 4.320 -0.002 0.000 0.215 252 A C 1.940 179.481 177.584 -0.072 0.000 1.181 252 A CA 1.402 53.381 52.037 -0.096 0.000 0.620 252 A CB -0.602 18.416 19.000 0.029 0.000 0.821 252 A HN 0.372 nan 8.150 nan 0.000 0.443 253 H N -0.736 118.264 119.070 -0.117 0.000 2.326 253 H HA 0.008 4.563 4.556 -0.002 0.000 0.301 253 H C 1.910 177.188 175.328 -0.083 0.000 1.081 253 H CA 1.670 57.663 56.048 -0.092 0.000 1.334 253 H CB -0.180 29.516 29.762 -0.111 0.000 1.385 253 H HN 0.450 nan 8.280 nan 0.000 0.504 254 I N 0.420 120.999 120.570 0.015 0.000 2.361 254 I HA -0.295 3.874 4.170 -0.002 0.000 0.251 254 I C 2.235 178.341 176.117 -0.018 0.000 1.133 254 I CA 1.041 62.328 61.300 -0.023 0.000 1.413 254 I CB -0.055 37.900 38.000 -0.074 0.000 1.073 254 I HN 0.276 nan 8.210 nan 0.000 0.424 255 N N 1.820 120.496 118.700 -0.040 0.000 2.039 255 N HA -0.226 4.513 4.740 -0.002 0.000 0.193 255 N C 1.924 177.451 175.510 0.029 0.000 1.044 255 N CA 1.781 54.841 53.050 0.017 0.000 0.847 255 N CB -0.285 38.243 38.487 0.069 0.000 1.030 255 N HN 0.300 nan 8.380 nan 0.000 0.422 256 R N -0.536 119.968 120.500 0.006 0.000 2.241 256 R HA -0.002 4.337 4.340 -0.002 0.000 0.224 256 R C 2.078 178.380 176.300 0.004 0.000 1.101 256 R CA 0.967 57.066 56.100 -0.002 0.000 0.995 256 R CB -0.374 29.898 30.300 -0.046 0.000 0.870 256 R HN 0.326 nan 8.270 nan 0.000 0.463 257 G N 0.712 109.519 108.800 0.013 0.000 2.396 257 G HA2 -0.133 3.825 3.960 -0.002 0.000 0.214 257 G HA3 -0.133 3.825 3.960 -0.002 0.000 0.214 257 G C 1.400 176.320 174.900 0.034 0.000 1.166 257 G CA 0.047 45.164 45.100 0.028 0.000 0.793 257 G HN 0.096 nan 8.290 nan 0.000 0.533 258 L N 1.092 122.336 121.223 0.034 0.000 2.072 258 L HA 0.037 4.376 4.340 -0.002 0.000 0.205 258 L C 2.832 179.718 176.870 0.026 0.000 1.079 258 L CA 0.981 55.842 54.840 0.035 0.000 0.752 258 L CB -0.586 41.499 42.059 0.044 0.000 0.906 258 L HN 0.340 nan 8.230 nan 0.000 0.436 259 I N -1.811 118.775 120.570 0.027 0.000 2.756 259 I HA -0.146 4.023 4.170 -0.002 0.000 0.262 259 I C 2.376 178.500 176.117 0.012 0.000 1.225 259 I CA 1.345 62.658 61.300 0.021 0.000 1.472 259 I CB -1.182 36.834 38.000 0.027 0.000 1.094 259 I HN 0.280 nan 8.210 nan 0.000 0.454 260 N N 1.790 120.498 118.700 0.012 0.000 2.416 260 N HA -0.106 4.633 4.740 -0.002 0.000 0.177 260 N C 2.000 177.511 175.510 0.002 0.000 1.036 260 N CA 1.388 54.442 53.050 0.007 0.000 0.901 260 N CB -0.897 37.596 38.487 0.010 0.000 0.976 260 N HN 0.683 nan 8.380 nan 0.000 0.444 261 T N -3.030 111.526 114.554 0.002 0.000 3.023 261 T HA 0.047 4.396 4.350 -0.002 0.000 0.266 261 T C 0.966 175.653 174.700 -0.022 0.000 1.093 261 T CA 1.140 63.234 62.100 -0.010 0.000 1.129 261 T CB -0.346 68.518 68.868 -0.007 0.000 0.899 261 T HN 0.551 nan 8.240 nan 0.000 0.491 262 K N -0.600 119.790 120.400 -0.016 0.000 3.341 262 K HA -0.147 4.172 4.320 -0.002 0.000 0.305 262 K C 0.639 177.217 176.600 -0.035 0.000 1.270 262 K CA 0.522 56.796 56.287 -0.022 0.000 0.897 262 K CB -1.820 30.665 32.500 -0.024 0.000 1.264 262 K HN 0.273 nan 8.250 nan 0.000 0.468 263 L N -0.068 121.132 121.223 -0.039 0.000 2.083 263 L HA -0.079 4.260 4.340 -0.002 0.000 0.209 263 L C 1.831 178.659 176.870 -0.070 0.000 1.083 263 L CA 2.505 57.313 54.840 -0.054 0.000 0.752 263 L CB -0.498 41.534 42.059 -0.045 0.000 0.899 263 L HN 0.583 nan 8.230 nan 0.000 0.433 264 G N -1.510 107.248 108.800 -0.069 0.000 2.143 264 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.248 264 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.248 264 G C 0.390 175.128 174.900 -0.271 0.000 0.991 264 G CA 0.049 45.086 45.100 -0.105 0.000 0.689 264 G HN 0.179 nan 8.290 nan 0.000 0.522 265 K N 1.255 121.525 120.400 -0.217 0.000 2.183 265 K HA 0.400 4.719 4.320 -0.002 0.000 0.274 265 K C 0.042 176.515 176.600 -0.211 0.000 1.009 265 K CA -0.571 55.543 56.287 -0.288 0.000 0.888 265 K CB 0.670 33.102 32.500 -0.113 0.000 1.078 265 K HN 0.449 nan 8.250 nan 0.000 0.459 266 H N 1.417 120.493 119.070 0.009 0.000 2.620 266 H HA 0.283 4.838 4.556 -0.002 0.000 0.313 266 H C -0.102 175.253 175.328 0.045 0.000 1.075 266 H CA -0.606 55.450 56.048 0.013 0.000 1.397 266 H CB 0.729 30.490 29.762 -0.002 0.000 1.446 266 H HN 0.058 nan 8.280 nan 0.000 0.493 267 V N 3.653 123.668 119.914 0.168 0.000 2.540 267 V HA 0.318 4.437 4.120 -0.002 0.000 0.302 267 V C 0.606 176.788 176.094 0.146 0.000 1.035 267 V CA -0.722 61.663 62.300 0.142 0.000 0.873 267 V CB 1.902 33.797 31.823 0.120 0.000 0.992 267 V HN 1.002 nan 8.190 nan 0.000 0.428 271 G N 0.496 109.332 108.800 0.060 0.000 2.537 271 G HA2 0.725 4.683 3.960 -0.002 0.000 0.273 271 G HA3 0.725 4.683 3.960 -0.002 0.000 0.273 271 G C 0.000 174.775 174.900 -0.209 0.000 1.189 271 G CA -0.006 45.059 45.100 -0.057 0.000 0.881 271 G HN 0.699 nan 8.290 nan 0.000 0.535 272 G N -1.290 107.201 108.800 -0.516 0.000 2.269 272 G HA2 0.499 4.458 3.960 -0.002 0.000 0.297 272 G HA3 0.499 4.458 3.960 -0.002 0.000 0.297 272 G C -1.641 172.915 174.900 -0.574 0.000 1.340 272 G CA -0.265 44.440 45.100 -0.658 0.000 1.240 272 G HN 1.113 nan 8.290 nan 0.000 0.596 273 V N 4.405 124.221 119.914 -0.164 0.000 2.435 273 V HA 0.776 4.894 4.120 -0.002 0.000 0.290 273 V C -0.284 175.840 176.094 0.050 0.000 1.030 273 V CA -0.886 61.380 62.300 -0.057 0.000 0.881 273 V CB 1.159 32.958 31.823 -0.040 0.000 0.983 273 V HN 0.552 nan 8.190 nan 0.000 0.445 274 I N 5.511 126.138 120.570 0.094 0.000 2.378 274 I HA 0.414 4.583 4.170 -0.002 0.000 0.291 274 I C -0.862 175.280 176.117 0.041 0.000 0.992 274 I CA -0.586 60.766 61.300 0.087 0.000 1.154 274 I CB 1.837 39.913 38.000 0.125 0.000 1.315 274 I HN 0.536 nan 8.210 nan 0.000 0.448 275 D N 6.601 127.010 120.400 0.015 0.000 2.359 275 D HA 0.273 4.912 4.640 -0.002 0.000 0.230 275 D C 0.691 176.988 176.300 -0.004 0.000 1.118 275 D CA -0.173 53.829 54.000 0.003 0.000 0.844 275 D CB 1.211 42.007 40.800 -0.006 0.000 1.059 275 D HN 0.436 nan 8.370 nan 0.000 0.493 276 L N 2.786 124.012 121.223 0.005 0.000 2.313 276 L HA -0.003 4.336 4.340 -0.002 0.000 0.214 276 L C 1.932 178.797 176.870 -0.007 0.000 1.119 276 L CA 0.418 55.257 54.840 -0.002 0.000 0.809 276 L CB -0.067 42.002 42.059 0.016 0.000 0.933 276 L HN 0.387 nan 8.230 nan 0.000 0.449 277 E N 0.976 121.173 120.200 -0.005 0.000 2.106 277 E HA -0.170 4.179 4.350 -0.002 0.000 0.192 277 E C 2.185 178.779 176.600 -0.011 0.000 0.984 277 E CA 1.638 58.033 56.400 -0.007 0.000 0.806 277 E CB -0.005 29.691 29.700 -0.008 0.000 0.750 277 E HN 0.506 nan 8.360 nan 0.000 0.458 278 K N 0.839 121.231 120.400 -0.013 0.000 2.358 278 K HA 0.092 4.411 4.320 -0.002 0.000 0.200 278 K C 0.631 177.220 176.600 -0.018 0.000 1.030 278 K CA 0.464 56.742 56.287 -0.014 0.000 1.097 278 K CB -0.320 32.173 32.500 -0.013 0.000 0.862 278 K HN 0.106 nan 8.250 nan 0.000 0.534 279 N N 1.260 119.945 118.700 -0.025 0.000 2.696 279 N HA -0.155 4.584 4.740 -0.002 0.000 0.256 279 N C -0.499 174.983 175.510 -0.047 0.000 1.031 279 N CA 0.987 54.011 53.050 -0.044 0.000 0.730 279 N CB -1.767 36.696 38.487 -0.040 0.000 0.894 279 N HN 0.859 nan 8.380 nan 0.000 0.544 280 S N -0.799 114.879 115.700 -0.037 0.000 2.599 280 S HA 0.809 5.278 4.470 -0.002 0.000 0.287 280 S C -0.796 173.800 174.600 -0.006 0.000 1.105 280 S CA -1.083 57.105 58.200 -0.020 0.000 0.899 280 S CB 2.682 65.879 63.200 -0.004 0.000 1.100 280 S HN 0.422 nan 8.310 nan 0.000 0.482 281 L N 1.100 122.344 121.223 0.034 0.000 2.381 281 L HA 0.731 5.070 4.340 -0.002 0.000 0.274 281 L C -0.984 175.965 176.870 0.131 0.000 0.988 281 L CA 0.044 54.945 54.840 0.103 0.000 0.824 281 L CB 2.038 44.188 42.059 0.152 0.000 1.263 281 L HN 0.882 nan 8.230 nan 0.000 0.410 282 T N 5.557 120.165 114.554 0.091 0.000 2.821 282 T HA 0.486 4.835 4.350 -0.002 0.000 0.307 282 T C -1.113 173.613 174.700 0.043 0.000 1.034 282 T CA -0.017 62.091 62.100 0.014 0.000 0.953 282 T CB -0.084 68.774 68.868 -0.016 0.000 0.968 282 T HN 0.469 nan 8.240 nan 0.000 0.462 283 Y N 0.759 121.069 120.300 0.017 0.000 2.364 283 Y HA 0.757 5.305 4.550 -0.002 0.000 0.340 283 Y C -0.151 175.767 175.900 0.029 0.000 0.975 283 Y CA -1.358 56.743 58.100 0.002 0.000 1.089 283 Y CB 1.337 39.829 38.460 0.053 0.000 1.192 283 Y HN 0.456 nan 8.280 nan 0.000 0.454 284 S N 5.538 121.313 115.700 0.126 0.000 2.659 284 S HA 0.686 5.155 4.470 -0.002 0.000 0.312 284 S C -0.808 173.898 174.600 0.178 0.000 1.114 284 S CA -0.762 57.510 58.200 0.121 0.000 1.063 284 S CB 0.320 63.563 63.200 0.073 0.000 0.996 284 S HN 0.903 nan 8.310 nan 0.000 0.478 285 I N 1.011 121.720 120.570 0.232 0.000 2.355 285 I HA 0.720 4.889 4.170 -0.002 0.000 0.288 285 I C 0.853 177.104 176.117 0.224 0.000 0.999 285 I CA -1.045 60.384 61.300 0.216 0.000 1.163 285 I CB 0.999 39.135 38.000 0.226 0.000 1.316 285 I HN 0.667 nan 8.210 nan 0.000 0.454 286 G N 4.713 113.656 108.800 0.238 0.000 2.605 286 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.215 286 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.215 286 G C 1.128 176.156 174.900 0.214 0.000 1.279 286 G CA 0.612 45.896 45.100 0.308 0.000 0.831 286 G HN 0.815 nan 8.290 nan 0.000 0.560 287 G N -0.252 108.659 108.800 0.186 0.000 3.383 287 G HA2 0.399 4.358 3.960 -0.002 0.000 0.251 287 G HA3 0.399 4.358 3.960 -0.002 0.000 0.251 287 G C 0.495 175.476 174.900 0.135 0.000 1.203 287 G CA 0.559 45.749 45.100 0.150 0.000 0.852 287 G HN 0.940 nan 8.290 nan 0.000 0.531 288 H N -0.627 118.529 119.070 0.143 0.000 3.004 288 H HA 0.655 5.210 4.556 -0.002 0.000 0.316 288 H C -0.378 175.018 175.328 0.112 0.000 1.014 288 H CA 0.471 56.600 56.048 0.135 0.000 1.454 288 H CB 0.962 30.815 29.762 0.152 0.000 1.472 288 H HN 0.430 nan 8.280 nan 0.000 0.571 293 V N 2.231 122.168 119.914 0.038 0.000 2.443 293 V HA 0.476 4.595 4.120 -0.002 0.000 0.293 293 V C -0.451 175.623 176.094 -0.033 0.000 1.021 293 V CA -0.652 61.680 62.300 0.054 0.000 0.848 293 V CB 2.232 34.131 31.823 0.127 0.000 0.998 293 V HN 0.417 nan 8.190 nan 0.000 0.424 294 L N 4.464 125.652 121.223 -0.059 0.000 2.282 294 L HA 0.483 4.821 4.340 -0.002 0.000 0.288 294 L C 0.469 177.294 176.870 -0.075 0.000 1.033 294 L CA 0.065 54.817 54.840 -0.148 0.000 0.807 294 L CB 1.011 42.984 42.059 -0.144 0.000 1.209 294 L HN 0.592 nan 8.230 nan 0.000 0.423 295 F N 4.810 124.631 119.950 -0.215 0.000 2.146 295 F HA -0.106 4.420 4.527 -0.002 0.000 0.298 295 F C 1.905 177.637 175.800 -0.112 0.000 1.096 295 F CA 2.103 60.020 58.000 -0.138 0.000 1.275 295 F CB 0.378 39.290 39.000 -0.147 0.000 1.008 295 F HN 0.426 nan 8.300 nan 0.000 0.480 296 V N 0.162 120.154 119.914 0.130 0.000 2.070 296 V HA -0.519 3.600 4.120 -0.002 0.000 0.100 296 V C 1.006 177.208 176.094 0.179 0.000 0.533 296 V CA 2.555 64.904 62.300 0.083 0.000 1.406 296 V CB -1.909 29.915 31.823 0.002 0.000 1.610 296 V HN 0.787 nan 8.190 nan 0.000 0.921 297 E N -2.167 118.331 120.200 0.497 0.000 4.851 297 E HA -0.253 4.096 4.350 -0.002 0.000 0.236 297 E C 1.087 177.897 176.600 0.350 0.000 0.875 297 E CA 1.853 58.528 56.400 0.457 0.000 1.939 297 E CB -1.681 28.113 29.700 0.156 0.000 1.780 297 E HN 1.500 nan 8.360 nan 0.000 0.453 298 G N 0.180 109.046 108.800 0.111 0.000 3.182 298 G HA2 0.332 4.291 3.960 -0.002 0.000 0.167 298 G HA3 0.332 4.291 3.960 -0.002 0.000 0.167 298 G C -0.432 174.370 174.900 -0.164 0.000 1.537 298 G CA -0.102 44.996 45.100 -0.004 0.000 1.046 298 G HN 0.118 nan 8.290 nan 0.000 0.580 299 Q N 0.683 120.405 119.800 -0.130 0.000 2.274 299 Q HA 0.376 4.715 4.340 -0.002 0.000 0.280 299 Q C 0.396 176.264 176.000 -0.220 0.000 1.047 299 Q CA -0.177 55.526 55.803 -0.166 0.000 0.907 299 Q CB 0.571 29.256 28.738 -0.087 0.000 1.171 299 Q HN 0.550 nan 8.270 nan 0.000 0.381 300 A N 2.491 125.132 122.820 -0.299 0.000 2.546 300 A HA 0.446 4.765 4.320 -0.002 0.000 0.243 300 A C 0.622 178.148 177.584 -0.097 0.000 1.063 300 A CA 0.584 52.460 52.037 -0.269 0.000 0.757 300 A CB 0.046 18.895 19.000 -0.253 0.000 0.991 300 A HN 0.695 nan 8.150 nan 0.000 0.503 301 G N 1.086 109.844 108.800 -0.069 0.000 2.482 301 G HA2 0.590 4.549 3.960 -0.002 0.000 0.317 301 G HA3 0.590 4.549 3.960 -0.002 0.000 0.317 301 G C -0.739 174.178 174.900 0.028 0.000 1.241 301 G CA -0.581 44.499 45.100 -0.034 0.000 0.967 301 G HN 0.976 nan 8.290 nan 0.000 0.482 302 Y N 0.471 120.765 120.300 -0.011 0.000 2.360 302 Y HA 0.738 5.287 4.550 -0.002 0.000 0.337 302 Y C -0.178 175.735 175.900 0.021 0.000 1.039 302 Y CA -1.655 56.447 58.100 0.003 0.000 1.109 302 Y CB 1.178 39.648 38.460 0.017 0.000 1.201 302 Y HN 0.349 nan 8.280 nan 0.000 0.458 303 L N 3.744 124.997 121.223 0.050 0.000 2.439 303 L HA 0.252 4.591 4.340 -0.002 0.000 0.269 303 L C -0.168 176.820 176.870 0.197 0.000 1.179 303 L CA -0.165 54.677 54.840 0.003 0.000 0.828 303 L CB 0.673 42.522 42.059 -0.350 0.000 1.106 303 L HN 0.723 nan 8.230 nan 0.000 0.467 304 E N 1.239 121.615 120.200 0.293 0.000 2.133 304 E HA 0.420 4.769 4.350 -0.002 0.000 0.274 304 E C -0.212 176.594 176.600 0.343 0.000 0.930 304 E CA -0.457 56.110 56.400 0.278 0.000 0.770 304 E CB 1.756 31.542 29.700 0.143 0.000 1.104 304 E HN 0.708 nan 8.360 nan 0.000 0.403 305 G N 2.378 111.349 108.800 0.285 0.000 2.422 305 G HA2 0.144 4.103 3.960 -0.002 0.000 0.317 305 G HA3 0.144 4.103 3.960 -0.002 0.000 0.317 305 G C 0.574 175.540 174.900 0.111 0.000 1.210 305 G CA -0.492 44.731 45.100 0.205 0.000 0.930 305 G HN 0.475 nan 8.290 nan 0.000 0.468 306 R N 1.768 122.298 120.500 0.051 0.000 2.105 306 R HA -0.067 4.272 4.340 -0.002 0.000 0.239 306 R C 1.279 177.595 176.300 0.027 0.000 1.135 306 R CA 1.166 57.284 56.100 0.030 0.000 0.967 306 R CB 0.228 30.531 30.300 0.004 0.000 0.861 306 R HN 0.467 nan 8.270 nan 0.000 0.442 307 G N 0.588 109.410 108.800 0.037 0.000 2.557 307 G HA2 0.521 4.480 3.960 -0.002 0.000 0.310 307 G HA3 0.521 4.480 3.960 -0.002 0.000 0.310 307 G C -0.521 174.408 174.900 0.047 0.000 1.328 307 G CA -0.592 44.514 45.100 0.010 0.000 0.945 307 G HN 0.034 nan 8.290 nan 0.000 0.494 308 L N 3.566 124.805 121.223 0.028 0.000 2.784 308 L HA 0.290 4.629 4.340 -0.002 0.000 0.241 308 L C -2.446 174.448 176.870 0.039 0.000 1.352 308 L CA -1.468 53.412 54.840 0.067 0.000 0.911 308 L CB 1.323 43.432 42.059 0.083 0.000 1.227 308 L HN 0.282 nan 8.230 nan 0.000 0.501 309 P HA 0.167 nan 4.420 nan 0.000 0.288 309 P C 1.175 178.554 177.300 0.132 0.000 1.267 309 P CA -0.544 62.545 63.100 -0.018 0.000 0.815 309 P CB 1.797 33.309 31.700 -0.314 0.000 0.989 310 V N 0.269 120.287 119.914 0.174 0.000 2.407 310 V HA 0.028 4.147 4.120 -0.002 0.000 0.248 310 V C 1.444 177.657 176.094 0.197 0.000 1.055 310 V CA 1.931 64.324 62.300 0.156 0.000 1.049 310 V CB -1.873 29.993 31.823 0.071 0.000 0.662 310 V HN 0.839 nan 8.190 nan 0.000 0.455 311 G N -0.378 108.566 108.800 0.239 0.000 2.205 311 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.180 311 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.180 311 G C 0.556 175.549 174.900 0.155 0.000 1.004 311 G CA 0.261 45.542 45.100 0.301 0.000 0.670 311 G HN 0.479 nan 8.290 nan 0.000 0.496 312 L N -0.117 121.095 121.223 -0.019 0.000 2.095 312 L HA 0.310 4.648 4.340 -0.002 0.000 0.204 312 L C 1.428 178.188 176.870 -0.183 0.000 1.080 312 L CA 0.411 55.147 54.840 -0.174 0.000 0.759 312 L CB -0.422 41.381 42.059 -0.428 0.000 0.914 312 L HN 0.169 nan 8.230 nan 0.000 0.439 313 F N 1.257 121.228 119.950 0.035 0.000 2.578 313 F HA -0.078 4.448 4.527 -0.002 0.000 0.376 313 F C 1.587 177.411 175.800 0.040 0.000 1.085 313 F CA 0.035 58.047 58.000 0.019 0.000 1.260 313 F CB -0.020 38.972 39.000 -0.013 0.000 1.095 313 F HN -0.039 nan 8.300 nan 0.000 0.573 314 D N 1.382 121.893 120.400 0.186 0.000 2.116 314 D HA -0.190 4.449 4.640 -0.002 0.000 0.193 314 D C 0.162 176.538 176.300 0.126 0.000 0.998 314 D CA 1.223 55.295 54.000 0.121 0.000 0.836 314 D CB -0.162 40.686 40.800 0.080 0.000 0.951 314 D HN 0.471 nan 8.370 nan 0.000 0.449 315 D N -0.207 120.267 120.400 0.122 0.000 2.424 315 D HA 0.324 4.962 4.640 -0.002 0.000 0.244 315 D C -0.355 176.002 176.300 0.095 0.000 1.134 315 D CA 0.160 54.207 54.000 0.077 0.000 0.881 315 D CB 1.111 41.926 40.800 0.026 0.000 1.191 315 D HN 0.111 nan 8.370 nan 0.000 0.445 316 A N 1.474 124.359 122.820 0.110 0.000 2.253 316 A HA 0.443 4.762 4.320 -0.002 0.000 0.316 316 A C 0.704 178.312 177.584 0.041 0.000 1.327 316 A CA -0.657 51.499 52.037 0.200 0.000 0.917 316 A CB 0.164 19.379 19.000 0.358 0.000 1.162 316 A HN 0.508 nan 8.150 nan 0.000 0.535 317 T N -0.347 114.077 114.554 -0.216 0.000 3.269 317 T HA 0.337 4.685 4.350 -0.002 0.000 0.269 317 T C -0.442 174.137 174.700 -0.202 0.000 0.993 317 T CA -0.192 61.798 62.100 -0.183 0.000 0.909 317 T CB -0.985 67.757 68.868 -0.210 0.000 1.115 317 T HN 0.386 nan 8.240 nan 0.000 0.543 318 Y N 1.881 122.193 120.300 0.021 0.000 2.377 318 Y HA 0.525 5.074 4.550 -0.002 0.000 0.330 318 Y C 0.302 176.209 175.900 0.012 0.000 1.108 318 Y CA -0.654 57.461 58.100 0.024 0.000 1.308 318 Y CB 0.505 38.984 38.460 0.032 0.000 1.216 318 Y HN 0.261 nan 8.280 nan 0.000 0.518 319 D N 1.923 122.401 120.400 0.131 0.000 2.601 319 D HA 0.280 4.919 4.640 -0.002 0.000 0.230 319 D C -1.181 175.139 176.300 0.032 0.000 1.106 319 D CA -0.650 53.387 54.000 0.062 0.000 0.873 319 D CB 1.940 42.752 40.800 0.021 0.000 1.515 319 D HN 0.540 nan 8.370 nan 0.000 0.468 320 D N -1.966 118.421 120.400 -0.021 0.000 2.497 320 D HA 0.792 5.431 4.640 -0.002 0.000 0.243 320 D C 0.056 176.239 176.300 -0.195 0.000 1.039 320 D CA -0.674 53.260 54.000 -0.110 0.000 1.052 320 D CB 0.901 41.651 40.800 -0.083 0.000 1.344 320 D HN 0.497 nan 8.370 nan 0.000 0.553 325 L N 4.741 125.948 121.223 -0.026 0.000 2.331 325 L HA 0.461 4.800 4.340 -0.002 0.000 0.278 325 L C -2.020 174.866 176.870 0.027 0.000 1.106 325 L CA -1.798 53.012 54.840 -0.049 0.000 0.824 325 L CB 0.297 42.171 42.059 -0.309 0.000 1.142 325 L HN 0.406 nan 8.230 nan 0.000 0.443 326 P HA 0.152 nan 4.420 nan 0.000 0.272 326 P C -2.057 175.297 177.300 0.090 0.000 1.240 326 P CA -1.115 62.050 63.100 0.107 0.000 0.791 326 P CB 0.107 31.892 31.700 0.142 0.000 0.978 327 P HA -0.125 nan 4.420 nan 0.000 0.213 327 P C 0.554 177.881 177.300 0.044 0.000 1.170 327 P CA 1.506 64.625 63.100 0.032 0.000 0.898 327 P CB -0.071 31.639 31.700 0.017 0.000 0.787 328 S N -0.697 115.031 115.700 0.046 0.000 3.363 328 S HA 0.244 4.713 4.470 -0.002 0.000 0.267 328 S C -0.230 174.408 174.600 0.062 0.000 1.288 328 S CA -0.893 57.323 58.200 0.027 0.000 0.948 328 S CB -1.710 61.486 63.200 -0.007 0.000 1.397 328 S HN -0.134 nan 8.310 nan 0.000 0.493 329 F N 3.794 123.699 119.950 -0.075 0.000 2.403 329 F HA 0.602 5.128 4.527 -0.002 0.000 0.320 329 F C 0.489 176.224 175.800 -0.107 0.000 1.176 329 F CA -0.223 57.730 58.000 -0.079 0.000 1.206 329 F CB 1.139 40.078 39.000 -0.101 0.000 1.235 329 F HN 0.464 nan 8.300 nan 0.000 0.565 330 S N 4.602 119.618 115.700 -1.140 0.000 2.666 330 S HA 0.387 4.855 4.470 -0.002 0.000 0.165 330 S C -1.549 172.592 174.600 -0.764 0.000 0.865 330 S CA -0.866 56.919 58.200 -0.692 0.000 1.038 330 S CB -0.165 62.834 63.200 -0.334 0.000 1.507 330 S HN 0.671 nan 8.310 nan 0.000 0.422 331 L N 2.124 122.896 121.223 -0.752 0.000 2.331 331 L HA 0.995 5.334 4.340 -0.002 0.000 0.268 331 L C -0.241 176.463 176.870 -0.277 0.000 1.015 331 L CA 0.226 54.795 54.840 -0.451 0.000 0.807 331 L CB 2.009 43.921 42.059 -0.245 0.000 1.293 331 L HN 0.994 nan 8.230 nan 0.000 0.451 332 S N 1.738 117.305 115.700 -0.222 0.000 2.537 332 S HA 0.772 5.241 4.470 -0.002 0.000 0.271 332 S C -1.546 172.842 174.600 -0.354 0.000 1.148 332 S CA -0.876 57.131 58.200 -0.322 0.000 0.868 332 S CB 1.043 64.025 63.200 -0.364 0.000 1.115 332 S HN 0.533 nan 8.310 nan 0.000 0.461 333 L N 2.094 123.026 121.223 -0.485 0.000 2.439 333 L HA 0.608 4.946 4.340 -0.002 0.000 0.270 333 L C -1.603 175.002 176.870 -0.442 0.000 0.972 333 L CA -0.496 54.156 54.840 -0.313 0.000 0.836 333 L CB 1.473 43.513 42.059 -0.033 0.000 1.255 333 L HN 0.716 nan 8.230 nan 0.000 0.404 334 F N 0.599 120.598 119.950 0.081 0.000 2.492 334 F HA 0.477 5.003 4.527 -0.002 0.000 0.327 334 F C 0.589 176.439 175.800 0.082 0.000 1.079 334 F CA -0.808 57.236 58.000 0.075 0.000 0.967 334 F CB 2.215 41.249 39.000 0.057 0.000 1.169 334 F HN 0.367 nan 8.300 nan 0.000 0.472 335 S N 1.044 116.903 115.700 0.264 0.000 2.528 335 S HA 0.275 4.744 4.470 -0.002 0.000 0.303 335 S C -0.452 174.249 174.600 0.168 0.000 1.123 335 S CA -0.753 57.560 58.200 0.188 0.000 1.138 335 S CB 0.556 63.850 63.200 0.157 0.000 0.984 335 S HN 0.760 nan 8.310 nan 0.000 0.474 336 D N 2.071 122.561 120.400 0.150 0.000 2.697 336 D HA -0.136 4.503 4.640 -0.002 0.000 0.235 336 D C 0.255 176.614 176.300 0.098 0.000 1.167 336 D CA 1.409 55.478 54.000 0.114 0.000 0.656 336 D CB -1.198 39.668 40.800 0.110 0.000 1.025 336 D HN 0.931 nan 8.370 nan 0.000 0.419 337 G N 1.180 110.034 108.800 0.091 0.000 2.522 337 G HA2 0.558 4.517 3.960 -0.002 0.000 0.318 337 G HA3 0.558 4.517 3.960 -0.002 0.000 0.318 337 G C -0.167 174.723 174.900 -0.016 0.000 1.192 337 G CA -0.536 44.593 45.100 0.048 0.000 0.988 337 G HN 0.265 nan 8.290 nan 0.000 0.480 338 I N 3.314 123.881 120.570 -0.006 0.000 2.382 338 I HA 0.382 4.551 4.170 -0.002 0.000 0.286 338 I C -0.921 175.180 176.117 -0.028 0.000 1.002 338 I CA -1.160 60.123 61.300 -0.027 0.000 1.135 338 I CB 1.510 39.506 38.000 -0.007 0.000 1.288 338 I HN 0.139 nan 8.210 nan 0.000 0.448 339 L N 5.757 126.948 121.223 -0.053 0.000 2.343 339 L HA 0.388 4.727 4.340 -0.002 0.000 0.278 339 L C -0.243 176.602 176.870 -0.042 0.000 0.996 339 L CA -0.551 54.265 54.840 -0.041 0.000 0.831 339 L CB 1.023 43.051 42.059 -0.051 0.000 1.232 339 L HN 0.371 nan 8.230 nan 0.000 0.413 340 D N 2.802 123.188 120.400 -0.024 0.000 2.730 340 D HA 0.202 4.841 4.640 -0.002 0.000 0.225 340 D C 0.594 176.875 176.300 -0.031 0.000 1.107 340 D CA 0.645 54.631 54.000 -0.023 0.000 0.837 340 D CB 0.394 41.187 40.800 -0.011 0.000 1.171 340 D HN 0.270 nan 8.370 nan 0.000 0.498 345 A N -0.184 122.631 122.820 -0.008 0.000 1.940 345 A HA 0.236 4.555 4.320 -0.002 0.000 0.219 345 A C 1.924 179.500 177.584 -0.013 0.000 1.176 345 A CA 3.407 55.439 52.037 -0.008 0.000 0.631 345 A CB -1.663 17.334 19.000 -0.006 0.000 0.814 345 A HN 2.663 nan 8.150 nan 0.000 0.446 346 T N -0.888 113.657 114.554 -0.016 0.000 3.549 346 T HA -0.131 4.218 4.350 -0.002 0.000 0.398 346 T C -0.025 174.661 174.700 -0.022 0.000 0.766 346 T CA 0.522 62.609 62.100 -0.022 0.000 2.007 346 T CB -2.816 66.035 68.868 -0.028 0.000 1.727 346 T HN 1.238 nan 8.240 nan 0.000 0.693 347 L N -2.968 118.245 121.223 -0.017 0.000 2.421 347 L HA 0.836 5.175 4.340 -0.002 0.000 0.263 347 L C 1.358 178.218 176.870 -0.017 0.000 1.122 347 L CA -0.074 54.758 54.840 -0.014 0.000 0.804 347 L CB -0.511 41.544 42.059 -0.008 0.000 1.150 347 L HN 1.139 nan 8.230 nan 0.000 0.457 348 K N 0.897 121.289 120.400 -0.014 0.000 1.692 348 K HA -0.365 3.954 4.320 -0.002 0.000 0.132 348 K C 1.698 178.283 176.600 -0.025 0.000 1.028 348 K CA 3.701 59.980 56.287 -0.014 0.000 0.304 348 K CB -2.502 29.993 32.500 -0.009 0.000 0.686 348 K HN 1.283 nan 8.250 nan 0.000 0.815 349 E N 0.097 120.281 120.200 -0.027 0.000 2.110 349 E HA 0.043 4.391 4.350 -0.002 0.000 0.193 349 E C 2.839 179.412 176.600 -0.044 0.000 0.988 349 E CA 3.565 59.942 56.400 -0.039 0.000 0.804 349 E CB -1.346 28.334 29.700 -0.035 0.000 0.745 349 E HN 1.744 nan 8.360 nan 0.000 0.458 350 K N 0.947 121.326 120.400 -0.035 0.000 2.063 350 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 350 K C 2.099 178.673 176.600 -0.045 0.000 1.048 350 K CA 1.661 57.926 56.287 -0.036 0.000 0.928 350 K CB -0.587 31.897 32.500 -0.028 0.000 0.713 350 K HN 0.444 nan 8.250 nan 0.000 0.442 351 E N -0.163 120.010 120.200 -0.045 0.000 2.160 351 E HA -0.064 4.285 4.350 -0.002 0.000 0.195 351 E C 2.183 178.741 176.600 -0.070 0.000 0.991 351 E CA 1.304 57.670 56.400 -0.056 0.000 0.810 351 E CB -0.264 29.406 29.700 -0.050 0.000 0.742 351 E HN 0.619 nan 8.360 nan 0.000 0.466 352 A N 0.156 122.936 122.820 -0.067 0.000 2.123 352 A HA 0.016 4.335 4.320 -0.002 0.000 0.214 352 A C 2.300 179.828 177.584 -0.093 0.000 1.152 352 A CA 0.774 52.762 52.037 -0.081 0.000 0.728 352 A CB 0.069 19.019 19.000 -0.083 0.000 0.814 352 A HN 0.105 nan 8.150 nan 0.000 0.464 353 S N 0.102 115.754 115.700 -0.080 0.000 2.406 353 S HA 0.026 4.494 4.470 -0.002 0.000 0.224 353 S C 1.680 176.238 174.600 -0.070 0.000 1.030 353 S CA 0.977 59.132 58.200 -0.075 0.000 0.958 353 S CB -0.315 62.849 63.200 -0.059 0.000 0.811 353 S HN 0.536 nan 8.310 nan 0.000 0.489 354 L N 1.688 122.867 121.223 -0.073 0.000 2.156 354 L HA 0.006 4.344 4.340 -0.002 0.000 0.208 354 L C -0.624 176.187 176.870 -0.099 0.000 1.095 354 L CA 0.753 55.545 54.840 -0.079 0.000 0.770 354 L CB -1.728 40.284 42.059 -0.078 0.000 0.914 354 L HN 0.227 nan 8.230 nan 0.000 0.439 355 P HA -0.113 nan 4.420 nan 0.000 0.222 355 P C 1.453 178.698 177.300 -0.091 0.000 1.153 355 P CA 1.882 64.904 63.100 -0.130 0.000 0.798 355 P CB 0.100 31.715 31.700 -0.143 0.000 0.796 356 E N 1.235 121.395 120.200 -0.066 0.000 2.058 356 E HA -0.241 4.107 4.350 -0.002 0.000 0.194 356 E C 2.134 178.682 176.600 -0.087 0.000 0.997 356 E CA 1.321 57.689 56.400 -0.053 0.000 0.801 356 E CB -1.499 28.179 29.700 -0.036 0.000 0.746 356 E HN 0.301 nan 8.360 nan 0.000 0.450 357 Q N -0.132 119.615 119.800 -0.088 0.000 2.084 357 Q HA -0.097 4.242 4.340 -0.002 0.000 0.202 357 Q C 2.592 178.534 176.000 -0.097 0.000 0.978 357 Q CA 1.692 57.440 55.803 -0.092 0.000 0.844 357 Q CB -0.418 28.274 28.738 -0.077 0.000 0.898 357 Q HN 0.543 nan 8.270 nan 0.000 0.426 358 V N 1.213 121.052 119.914 -0.125 0.000 2.358 358 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 358 V C 2.454 178.478 176.094 -0.116 0.000 1.047 358 V CA 1.678 63.866 62.300 -0.187 0.000 1.035 358 V CB -1.190 30.469 31.823 -0.273 0.000 0.658 358 V HN 0.303 nan 8.190 nan 0.000 0.452 359 A N 0.248 123.044 122.820 -0.040 0.000 1.908 359 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 359 A C 2.445 180.143 177.584 0.190 0.000 1.181 359 A CA 2.210 54.301 52.037 0.090 0.000 0.627 359 A CB -0.798 18.276 19.000 0.123 0.000 0.818 359 A HN 0.581 nan 8.150 nan 0.000 0.445 360 A N -0.097 122.740 122.820 0.027 0.000 1.877 360 A HA 0.134 4.453 4.320 -0.002 0.000 0.216 360 A C 2.530 180.290 177.584 0.294 0.000 1.186 360 A CA 2.191 54.245 52.037 0.028 0.000 0.620 360 A CB -1.110 17.736 19.000 -0.257 0.000 0.822 360 A HN 1.137 nan 8.150 nan 0.000 0.443 361 A N -0.619 122.273 122.820 0.120 0.000 1.940 361 A HA 0.069 4.387 4.320 -0.002 0.000 0.219 361 A C 2.311 180.007 177.584 0.187 0.000 1.176 361 A CA 1.952 54.065 52.037 0.127 0.000 0.631 361 A CB -1.252 17.775 19.000 0.045 0.000 0.814 361 A HN 0.817 nan 8.150 nan 0.000 0.446 362 G N -1.521 107.386 108.800 0.179 0.000 2.650 362 G HA2 0.320 4.279 3.960 -0.002 0.000 0.214 362 G HA3 0.320 4.279 3.960 -0.002 0.000 0.214 362 G C 1.165 176.145 174.900 0.132 0.000 1.136 362 G CA 0.596 45.813 45.100 0.195 0.000 0.789 362 G HN 1.642 nan 8.290 nan 0.000 0.536 363 G N 0.046 108.964 108.800 0.197 0.000 2.366 363 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.299 363 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.299 363 G C 0.763 175.410 174.900 -0.422 0.000 1.020 363 G CA 1.190 46.136 45.100 -0.257 0.000 1.026 363 G HN 1.376 nan 8.290 nan 0.000 0.512 364 T N -2.532 111.970 114.554 -0.088 0.000 7.894 364 T HA -0.293 4.056 4.350 -0.002 0.000 0.344 364 T C 0.788 175.417 174.700 -0.119 0.000 1.622 364 T CA 1.893 63.945 62.100 -0.080 0.000 2.550 364 T CB -1.189 67.548 68.868 -0.218 0.000 2.738 364 T HN 1.080 nan 8.240 nan 0.000 1.238 365 L N 1.824 122.993 121.223 -0.089 0.000 2.281 365 L HA 0.345 4.684 4.340 -0.002 0.000 0.285 365 L C 1.605 178.473 176.870 -0.003 0.000 1.074 365 L CA -0.368 54.431 54.840 -0.069 0.000 0.817 365 L CB 1.084 43.102 42.059 -0.068 0.000 1.168 365 L HN 0.059 nan 8.230 nan 0.000 0.434 366 D N 3.005 123.395 120.400 -0.016 0.000 2.149 366 D HA -0.183 4.456 4.640 -0.002 0.000 0.194 366 D C 1.856 178.186 176.300 0.050 0.000 1.001 366 D CA 1.846 55.859 54.000 0.023 0.000 0.849 366 D CB 0.320 41.123 40.800 0.005 0.000 0.939 366 D HN 0.726 nan 8.370 nan 0.000 0.449 367 G N -0.178 108.637 108.800 0.025 0.000 2.418 367 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.217 367 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.217 367 G C 1.681 176.615 174.900 0.057 0.000 1.158 367 G CA 0.796 45.913 45.100 0.028 0.000 0.771 367 G HN 0.322 nan 8.290 nan 0.000 0.545 368 L N 0.104 121.374 121.223 0.079 0.000 2.109 368 L HA 0.144 4.482 4.340 -0.002 0.000 0.207 368 L C 2.916 179.961 176.870 0.292 0.000 1.086 368 L CA 1.076 56.006 54.840 0.149 0.000 0.760 368 L CB -0.405 41.747 42.059 0.155 0.000 0.910 368 L HN 0.095 nan 8.230 nan 0.000 0.437 369 R N -0.787 119.860 120.500 0.245 0.000 2.152 369 R HA -0.184 4.155 4.340 -0.002 0.000 0.232 369 R C 2.164 178.614 176.300 0.249 0.000 1.117 369 R CA 1.025 57.293 56.100 0.279 0.000 0.981 369 R CB -0.357 30.104 30.300 0.269 0.000 0.870 369 R HN 0.473 nan 8.270 nan 0.000 0.451 370 Q N 1.109 121.011 119.800 0.170 0.000 2.123 370 Q HA -0.120 4.219 4.340 -0.002 0.000 0.199 370 Q C 2.132 178.183 176.000 0.085 0.000 0.966 370 Q CA 1.751 57.624 55.803 0.116 0.000 0.845 370 Q CB 0.148 28.930 28.738 0.073 0.000 0.907 370 Q HN 0.371 nan 8.270 nan 0.000 0.439 371 V N -1.747 118.195 119.914 0.046 0.000 2.427 371 V HA -0.152 3.967 4.120 -0.002 0.000 0.248 371 V C 1.797 177.818 176.094 -0.123 0.000 1.051 371 V CA 1.402 63.656 62.300 -0.077 0.000 1.048 371 V CB -0.982 30.730 31.823 -0.184 0.000 0.666 371 V HN 0.258 nan 8.190 nan 0.000 0.456 372 F N 2.268 122.232 119.950 0.024 0.000 2.407 372 F HA 0.391 4.917 4.527 -0.002 0.000 0.299 372 F C 2.059 177.870 175.800 0.019 0.000 1.097 372 F CA 0.504 58.514 58.000 0.018 0.000 1.422 372 F CB -0.893 38.116 39.000 0.015 0.000 1.067 372 F HN 0.335 nan 8.300 nan 0.000 0.539 373 G N -0.165 108.747 108.800 0.187 0.000 2.684 373 G HA2 0.349 4.308 3.960 -0.002 0.000 0.255 373 G HA3 0.349 4.308 3.960 -0.002 0.000 0.255 373 G C -0.187 174.762 174.900 0.082 0.000 1.219 373 G CA 0.009 45.185 45.100 0.128 0.000 0.901 373 G HN 0.319 nan 8.290 nan 0.000 0.548 374 L N -1.390 119.876 121.223 0.071 0.000 1.535 374 L HA 0.092 4.431 4.340 -0.002 0.000 0.352 374 L C 0.763 177.660 176.870 0.046 0.000 1.047 374 L CA 1.459 56.330 54.840 0.051 0.000 1.223 374 L CB -0.606 41.476 42.059 0.039 0.000 0.517 374 L HN 3.010 nan 8.230 nan 0.000 0.233 382 D N 0.428 120.889 120.400 0.103 0.000 2.964 382 D HA 0.295 4.934 4.640 -0.002 0.000 0.234 382 D C -1.090 175.269 176.300 0.099 0.000 1.223 382 D CA -0.335 53.738 54.000 0.121 0.000 0.889 382 D CB 1.600 42.488 40.800 0.147 0.000 1.609 382 D HN -0.116 nan 8.370 nan 0.000 0.523 383 D N 1.569 122.026 120.400 0.095 0.000 2.419 383 D HA 0.168 4.807 4.640 -0.002 0.000 0.236 383 D C 0.494 176.859 176.300 0.109 0.000 1.165 383 D CA 0.286 54.342 54.000 0.093 0.000 0.882 383 D CB 0.608 41.461 40.800 0.089 0.000 1.201 383 D HN 0.414 nan 8.370 nan 0.000 0.443 384 I N -2.502 118.135 120.570 0.110 0.000 2.412 384 I HA 0.719 4.888 4.170 -0.002 0.000 0.296 384 I C -0.828 175.373 176.117 0.140 0.000 0.987 384 I CA -1.081 60.297 61.300 0.131 0.000 1.180 384 I CB 1.947 40.027 38.000 0.133 0.000 1.340 384 I HN 0.248 nan 8.210 nan 0.000 0.455 385 A N 7.234 130.144 122.820 0.151 0.000 2.381 385 A HA 0.808 5.126 4.320 -0.002 0.000 0.299 385 A C -1.009 176.658 177.584 0.139 0.000 1.049 385 A CA -0.570 51.552 52.037 0.142 0.000 0.715 385 A CB 1.446 20.515 19.000 0.115 0.000 1.222 385 A HN 0.841 nan 8.150 nan 0.000 0.428 386 L N 0.506 121.810 121.223 0.136 0.000 2.371 386 L HA 0.987 5.326 4.340 -0.002 0.000 0.262 386 L C -1.037 175.875 176.870 0.072 0.000 1.006 386 L CA -1.009 53.872 54.840 0.068 0.000 0.818 386 L CB 1.593 43.696 42.059 0.073 0.000 1.354 386 L HN 0.540 nan 8.230 nan 0.000 0.415 387 L N 2.202 123.423 121.223 -0.003 0.000 2.365 387 L HA 0.908 5.247 4.340 -0.002 0.000 0.273 387 L C -1.142 175.691 176.870 -0.062 0.000 1.000 387 L CA -0.385 54.491 54.840 0.061 0.000 0.819 387 L CB 2.159 44.290 42.059 0.121 0.000 1.284 387 L HN 0.545 nan 8.230 nan 0.000 0.418 388 V N 5.202 125.084 119.914 -0.054 0.000 2.656 388 V HA 0.577 4.696 4.120 -0.002 0.000 0.307 388 V C -1.021 174.911 176.094 -0.270 0.000 1.051 388 V CA -0.665 61.539 62.300 -0.160 0.000 0.893 388 V CB 1.795 33.548 31.823 -0.117 0.000 0.999 388 V HN 0.664 nan 8.190 nan 0.000 0.426 389 L N 3.565 124.573 121.223 -0.357 0.000 2.356 389 L HA 0.803 5.141 4.340 -0.002 0.000 0.277 389 L C -0.243 176.429 176.870 -0.331 0.000 0.996 389 L CA 0.233 54.768 54.840 -0.509 0.000 0.822 389 L CB 1.854 43.587 42.059 -0.543 0.000 1.256 389 L HN 0.713 nan 8.230 nan 0.000 0.413 390 S N 5.860 121.363 115.700 -0.328 0.000 2.473 390 S HA 0.860 5.329 4.470 -0.002 0.000 0.307 390 S C -0.599 173.905 174.600 -0.159 0.000 1.094 390 S CA -0.579 57.492 58.200 -0.216 0.000 1.070 390 S CB 0.992 64.071 63.200 -0.201 0.000 1.019 390 S HN 0.879 nan 8.310 nan 0.000 0.480 391 R N 0.000 120.456 120.500 -0.073 0.000 2.786 391 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 391 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 391 R CB 0.000 30.317 30.300 0.029 0.000 0.687 391 R HN 0.000 nan 8.270 nan 0.000 0.535