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 3h37_1_A DATA FIRST_RESID 2 DATA SEQUENCE QIFRDVSKLL VERVDPKILN LFRLLGKFGD EVNXPVYVVG GFVRDLLLGI DATA SEQUENCE KNLDIDIVVE GNALEFAEYA KRFLPGKLVK HDKFXTASLF LKGGLRIDIA DATA SEQUENCE TAXXXXXXXX XXXXXXEXST IKKDLYRRDF TINAXAIKLN PKDFGLLIDF DATA SEQUENCE FGGYRDLKEG VIRVLHTLSF VDDPTRILRA IRFEQRFDFR IEETTERLLK DATA SEQUENCE QAVEEGYLER TTGPRLRQEL EKILEEKNPL KSIRRXAQFD VIKHLFPKTY DATA SEQUENCE YTPSXDEKXE NLFRNIPWVE ENFGEVDRFY AVLHVFLEFY DDESWKEVRD DATA SEQUENCE RYSLRRNLIN EIRHVEKSAP ALLEXLSERV PASFVYPLVK GVSNETICHF DATA SEQUENCE LAYLSGEKEG LFKSYLLKIK NTKLEKINGE YLIRKGITSG KIIGEVLEKI DATA SEQUENCE LXKKLDGDTR DEEEILEEVL ASLETEGK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.868 176.000 -0.221 0.000 1.003 2 Q CA 0.000 55.733 55.803 -0.116 0.000 1.022 2 Q CB 0.000 28.678 28.738 -0.100 0.000 1.108 3 I N 2.493 122.855 120.570 -0.346 0.000 2.252 3 I HA -0.066 4.104 4.170 -0.001 0.000 0.245 3 I C 0.362 176.016 176.117 -0.771 0.000 1.102 3 I CA 1.273 62.164 61.300 -0.682 0.000 1.385 3 I CB 0.059 37.412 38.000 -1.078 0.000 1.064 3 I HN 0.337 nan 8.210 nan 0.000 0.414 4 F N 0.112 119.954 119.950 -0.180 0.000 2.470 4 F HA 0.661 5.187 4.527 -0.002 0.000 0.329 4 F C 0.344 176.027 175.800 -0.196 0.000 1.072 4 F CA -0.643 57.246 58.000 -0.186 0.000 0.989 4 F CB 1.197 40.117 39.000 -0.133 0.000 1.193 4 F HN -0.192 nan 8.300 nan 0.000 0.481 5 R N 0.537 121.035 120.500 -0.002 0.000 2.664 5 R HA 0.139 4.478 4.340 -0.001 0.000 0.266 5 R C -2.151 174.097 176.300 -0.088 0.000 1.046 5 R CA -0.708 55.323 56.100 -0.114 0.000 0.885 5 R CB 1.711 31.837 30.300 -0.290 0.000 1.254 5 R HN 0.723 nan 8.270 nan 0.000 0.465 6 D N 3.656 124.005 120.400 -0.085 0.000 2.518 6 D HA 0.083 4.723 4.640 -0.001 0.000 0.230 6 D C 0.625 176.889 176.300 -0.059 0.000 1.138 6 D CA -0.146 53.818 54.000 -0.060 0.000 0.964 6 D CB 1.181 41.957 40.800 -0.039 0.000 1.011 6 D HN 0.373 nan 8.370 nan 0.000 0.517 7 V N 1.745 121.615 119.914 -0.074 0.000 3.563 7 V HA 0.020 4.139 4.120 -0.001 0.000 0.299 7 V C 1.649 177.712 176.094 -0.052 0.000 1.290 7 V CA 0.658 62.922 62.300 -0.060 0.000 1.201 7 V CB -0.858 30.922 31.823 -0.071 0.000 1.045 7 V HN 0.370 nan 8.190 nan 0.000 0.425 8 S N 0.071 115.750 115.700 -0.035 0.000 2.368 8 S HA -0.130 4.339 4.470 -0.001 0.000 0.224 8 S C 1.912 176.546 174.600 0.056 0.000 1.029 8 S CA 0.931 59.139 58.200 0.013 0.000 0.988 8 S CB -0.470 62.775 63.200 0.074 0.000 0.838 8 S HN 0.548 nan 8.310 nan 0.000 0.462 9 K N 0.724 121.147 120.400 0.038 0.000 2.147 9 K HA 0.080 4.400 4.320 -0.001 0.000 0.205 9 K C 2.009 178.634 176.600 0.041 0.000 1.049 9 K CA 0.718 57.030 56.287 0.042 0.000 0.936 9 K CB -0.680 31.836 32.500 0.026 0.000 0.722 9 K HN 0.328 nan 8.250 nan 0.000 0.446 10 L N 1.302 122.540 121.223 0.024 0.000 2.056 10 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 10 L C 2.136 179.030 176.870 0.039 0.000 1.078 10 L CA 1.309 56.161 54.840 0.020 0.000 0.749 10 L CB -0.517 41.541 42.059 -0.002 0.000 0.901 10 L HN 0.081 nan 8.230 nan 0.000 0.433 11 L N -1.624 119.626 121.223 0.044 0.000 2.012 11 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 11 L C 2.548 179.510 176.870 0.154 0.000 1.073 11 L CA 1.544 56.442 54.840 0.097 0.000 0.748 11 L CB -0.781 41.307 42.059 0.048 0.000 0.891 11 L HN 0.260 nan 8.230 nan 0.000 0.431 12 V N -0.578 119.421 119.914 0.141 0.000 2.970 12 V HA -0.189 3.931 4.120 -0.001 0.000 0.260 12 V C 2.257 178.408 176.094 0.095 0.000 1.100 12 V CA 1.834 64.212 62.300 0.130 0.000 1.122 12 V CB 0.024 31.915 31.823 0.113 0.000 0.721 12 V HN 0.567 nan 8.190 nan 0.000 0.483 13 E N 0.951 121.197 120.200 0.078 0.000 2.008 13 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 13 E C 2.258 178.895 176.600 0.062 0.000 0.986 13 E CA 1.709 58.144 56.400 0.058 0.000 0.807 13 E CB -0.281 29.444 29.700 0.041 0.000 0.766 13 E HN 0.511 nan 8.360 nan 0.000 0.450 14 R N -0.099 120.441 120.500 0.067 0.000 2.064 14 R HA 0.245 4.585 4.340 -0.001 0.000 0.221 14 R C 0.208 176.576 176.300 0.114 0.000 1.136 14 R CA 0.696 56.837 56.100 0.068 0.000 0.980 14 R CB -0.191 30.130 30.300 0.035 0.000 0.876 14 R HN 0.037 nan 8.270 nan 0.000 0.437 15 V N 2.792 122.810 119.914 0.174 0.000 2.599 15 V HA -0.066 4.053 4.120 -0.001 0.000 0.300 15 V C 0.113 176.320 176.094 0.189 0.000 1.034 15 V CA -0.215 62.241 62.300 0.260 0.000 1.115 15 V CB 0.477 32.551 31.823 0.419 0.000 0.934 15 V HN 0.253 nan 8.190 nan 0.000 0.485 16 D N 6.063 126.560 120.400 0.162 0.000 2.525 16 D HA 0.065 4.704 4.640 -0.001 0.000 0.235 16 D C -1.379 174.974 176.300 0.088 0.000 1.137 16 D CA -0.777 53.285 54.000 0.103 0.000 0.868 16 D CB 1.207 42.055 40.800 0.079 0.000 1.180 16 D HN 0.316 nan 8.370 nan 0.000 0.465 17 P HA -0.205 nan 4.420 nan 0.000 0.216 17 P C 1.032 178.351 177.300 0.030 0.000 1.153 17 P CA 1.307 64.440 63.100 0.055 0.000 0.858 17 P CB 0.146 31.869 31.700 0.038 0.000 0.789 18 K N -0.773 119.634 120.400 0.012 0.000 2.097 18 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 18 K C 1.799 178.363 176.600 -0.061 0.000 1.049 18 K CA 1.296 57.574 56.287 -0.015 0.000 0.933 18 K CB -0.417 32.076 32.500 -0.012 0.000 0.717 18 K HN 0.008 nan 8.250 nan 0.000 0.442 19 I N 1.087 121.612 120.570 -0.075 0.000 2.333 19 I HA -0.202 3.968 4.170 -0.001 0.000 0.246 19 I C 2.093 178.049 176.117 -0.268 0.000 1.106 19 I CA 0.805 61.963 61.300 -0.237 0.000 1.411 19 I CB -0.287 37.572 38.000 -0.235 0.000 1.082 19 I HN 0.137 nan 8.210 nan 0.000 0.420 20 L N 0.419 121.665 121.223 0.037 0.000 1.971 20 L HA -0.335 4.004 4.340 -0.001 0.000 0.215 20 L C 2.168 179.120 176.870 0.137 0.000 1.072 20 L CA 2.086 57.071 54.840 0.242 0.000 0.758 20 L CB -0.617 41.578 42.059 0.228 0.000 0.889 20 L HN 0.390 nan 8.230 nan 0.000 0.433 21 N N -0.572 118.146 118.700 0.030 0.000 2.258 21 N HA -0.241 4.499 4.740 -0.001 0.000 0.187 21 N C 1.871 177.350 175.510 -0.051 0.000 1.012 21 N CA 0.731 53.770 53.050 -0.019 0.000 0.870 21 N CB -0.044 38.426 38.487 -0.028 0.000 0.977 21 N HN 0.355 nan 8.380 nan 0.000 0.434 22 L N -0.257 120.906 121.223 -0.100 0.000 2.072 22 L HA -0.109 4.231 4.340 -0.001 0.000 0.205 22 L C 1.588 178.404 176.870 -0.090 0.000 1.079 22 L CA 1.056 55.805 54.840 -0.152 0.000 0.752 22 L CB -0.135 41.753 42.059 -0.285 0.000 0.906 22 L HN 0.103 nan 8.230 nan 0.000 0.436 23 F N 0.241 120.210 119.950 0.032 0.000 2.134 23 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 23 F C 2.695 178.580 175.800 0.143 0.000 1.097 23 F CA 1.184 59.244 58.000 0.100 0.000 1.264 23 F CB -0.711 38.390 39.000 0.169 0.000 1.001 23 F HN -0.053 nan 8.300 nan 0.000 0.479 24 R N 0.096 120.736 120.500 0.234 0.000 2.080 24 R HA -0.174 4.166 4.340 -0.001 0.000 0.236 24 R C 2.313 178.511 176.300 -0.170 0.000 1.137 24 R CA 1.578 57.630 56.100 -0.080 0.000 0.943 24 R CB -0.811 29.367 30.300 -0.203 0.000 0.846 24 R HN 0.267 nan 8.270 nan 0.000 0.431 25 L N 0.443 121.515 121.223 -0.251 0.000 2.046 25 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 25 L C 2.399 178.704 176.870 -0.943 0.000 1.077 25 L CA 1.222 55.684 54.840 -0.630 0.000 0.747 25 L CB -0.444 41.312 42.059 -0.505 0.000 0.896 25 L HN 0.280 nan 8.230 nan 0.000 0.432 26 L N -0.559 120.466 121.223 -0.331 0.000 2.012 26 L HA -0.183 4.157 4.340 -0.001 0.000 0.210 26 L C 2.670 179.626 176.870 0.142 0.000 1.073 26 L CA 1.566 56.438 54.840 0.053 0.000 0.748 26 L CB -1.189 41.036 42.059 0.277 0.000 0.891 26 L HN 0.334 nan 8.230 nan 0.000 0.431 27 G N -0.386 108.459 108.800 0.076 0.000 2.459 27 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 27 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 27 G C 1.702 176.624 174.900 0.036 0.000 1.183 27 G CA 0.511 45.660 45.100 0.082 0.000 0.776 27 G HN 0.081 nan 8.290 nan 0.000 0.552 28 K N 0.708 121.051 120.400 -0.095 0.000 2.020 28 K HA -0.066 4.254 4.320 -0.001 0.000 0.212 28 K C 2.308 178.966 176.600 0.097 0.000 1.050 28 K CA 1.183 57.421 56.287 -0.080 0.000 0.929 28 K CB -0.964 31.409 32.500 -0.211 0.000 0.714 28 K HN 0.498 nan 8.250 nan 0.000 0.443 29 F N 0.123 120.152 119.950 0.131 0.000 2.154 29 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 29 F C 2.395 178.330 175.800 0.224 0.000 1.087 29 F CA 0.514 58.640 58.000 0.210 0.000 1.274 29 F CB -0.558 38.556 39.000 0.191 0.000 1.009 29 F HN 0.243 nan 8.300 nan 0.000 0.485 30 G N 0.151 109.247 108.800 0.493 0.000 2.446 30 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.217 30 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.217 30 G C 1.196 176.188 174.900 0.155 0.000 1.168 30 G CA 1.287 46.605 45.100 0.362 0.000 0.771 30 G HN 0.214 nan 8.290 nan 0.000 0.551 31 D N 0.778 121.240 120.400 0.104 0.000 2.123 31 D HA -0.073 4.566 4.640 -0.001 0.000 0.196 31 D C 2.484 178.802 176.300 0.031 0.000 0.992 31 D CA 0.984 55.011 54.000 0.045 0.000 0.833 31 D CB -0.296 40.520 40.800 0.027 0.000 0.954 31 D HN 0.506 nan 8.370 nan 0.000 0.455 32 E N 0.001 120.235 120.200 0.056 0.000 2.204 32 E HA -0.110 4.239 4.350 -0.001 0.000 0.195 32 E C 1.725 178.226 176.600 -0.164 0.000 0.990 32 E CA 0.873 57.266 56.400 -0.012 0.000 0.821 32 E CB 0.211 29.972 29.700 0.101 0.000 0.750 32 E HN 0.288 nan 8.360 nan 0.000 0.477 33 V N -1.883 117.931 119.914 -0.167 0.000 3.214 33 V HA 0.196 4.316 4.120 -0.001 0.000 0.330 33 V C 0.153 176.219 176.094 -0.046 0.000 1.403 33 V CA -0.477 61.713 62.300 -0.183 0.000 1.143 33 V CB -0.909 30.765 31.823 -0.249 0.000 1.098 33 V HN 0.334 nan 8.190 nan 0.000 0.463 37 V N 2.598 122.147 119.914 -0.608 0.000 2.531 37 V HA 0.638 4.758 4.120 -0.001 0.000 0.301 37 V C -1.192 174.536 176.094 -0.609 0.000 1.034 37 V CA -0.600 61.395 62.300 -0.507 0.000 0.865 37 V CB 1.358 33.017 31.823 -0.272 0.000 0.995 37 V HN 0.501 nan 8.190 nan 0.000 0.424 38 Y N 2.554 122.808 120.300 -0.076 0.000 2.477 38 Y HA 0.678 5.227 4.550 -0.001 0.000 0.347 38 Y C -0.078 175.789 175.900 -0.054 0.000 0.981 38 Y CA -1.129 56.931 58.100 -0.066 0.000 1.033 38 Y CB 2.013 40.444 38.460 -0.048 0.000 1.245 38 Y HN 0.446 nan 8.280 nan 0.000 0.455 39 V N 4.870 124.824 119.914 0.066 0.000 2.567 39 V HA 0.861 4.980 4.120 -0.001 0.000 0.289 39 V C -0.632 175.508 176.094 0.077 0.000 1.049 39 V CA -0.329 61.995 62.300 0.039 0.000 0.969 39 V CB 1.047 32.799 31.823 -0.118 0.000 0.995 39 V HN 0.772 nan 8.190 nan 0.000 0.471 40 V N 3.848 123.822 119.914 0.100 0.000 3.188 40 V HA 1.089 5.208 4.120 -0.001 0.000 0.305 40 V C 0.284 176.443 176.094 0.109 0.000 1.232 40 V CA 0.122 62.475 62.300 0.088 0.000 1.043 40 V CB 0.918 32.775 31.823 0.058 0.000 1.068 40 V HN 2.218 nan 8.190 nan 0.000 0.439 41 G N 1.490 110.342 108.800 0.087 0.000 2.498 41 G HA2 0.052 4.011 3.960 -0.001 0.000 0.245 41 G HA3 0.052 4.011 3.960 -0.001 0.000 0.245 41 G C 0.931 175.888 174.900 0.095 0.000 1.204 41 G CA 0.453 45.605 45.100 0.086 0.000 0.933 41 G HN 2.282 nan 8.290 nan 0.000 0.574 42 G N -0.548 108.319 108.800 0.111 0.000 2.462 42 G HA2 0.067 4.026 3.960 -0.001 0.000 0.220 42 G HA3 0.067 4.026 3.960 -0.001 0.000 0.220 42 G C 1.679 176.648 174.900 0.116 0.000 1.121 42 G CA 1.781 46.942 45.100 0.101 0.000 0.758 42 G HN 0.981 nan 8.290 nan 0.000 0.559 43 F N 1.339 121.318 119.950 0.048 0.000 2.102 43 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 43 F C 2.649 178.456 175.800 0.011 0.000 1.105 43 F CA 1.505 59.538 58.000 0.053 0.000 1.239 43 F CB -0.214 38.842 39.000 0.094 0.000 0.991 43 F HN 0.013 nan 8.300 nan 0.000 0.474 44 V N 1.399 121.352 119.914 0.064 0.000 2.287 44 V HA -0.333 3.787 4.120 -0.001 0.000 0.248 44 V C 2.626 178.628 176.094 -0.153 0.000 1.053 44 V CA 2.339 64.603 62.300 -0.059 0.000 1.027 44 V CB -0.996 30.837 31.823 0.017 0.000 0.646 44 V HN 0.355 nan 8.190 nan 0.000 0.447 45 R N 0.054 120.484 120.500 -0.118 0.000 2.096 45 R HA -0.230 4.110 4.340 -0.001 0.000 0.240 45 R C 2.077 178.248 176.300 -0.215 0.000 1.139 45 R CA 2.375 58.373 56.100 -0.171 0.000 0.952 45 R CB -0.444 29.747 30.300 -0.183 0.000 0.854 45 R HN 0.509 nan 8.270 nan 0.000 0.436 46 D N 0.451 120.726 120.400 -0.207 0.000 2.149 46 D HA -0.135 4.504 4.640 -0.001 0.000 0.201 46 D C 1.857 178.004 176.300 -0.256 0.000 0.972 46 D CA 0.732 54.620 54.000 -0.187 0.000 0.835 46 D CB -0.182 40.560 40.800 -0.098 0.000 0.966 46 D HN 0.207 nan 8.370 nan 0.000 0.476 47 L N 0.484 121.441 121.223 -0.444 0.000 2.046 47 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 47 L C 2.034 178.778 176.870 -0.210 0.000 1.077 47 L CA 1.431 56.024 54.840 -0.412 0.000 0.747 47 L CB -0.447 41.240 42.059 -0.621 0.000 0.896 47 L HN -0.011 nan 8.230 nan 0.000 0.432 48 L N -0.902 120.212 121.223 -0.182 0.000 2.131 48 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 48 L C 2.195 178.997 176.870 -0.112 0.000 1.092 48 L CA 1.046 55.819 54.840 -0.111 0.000 0.759 48 L CB -0.388 41.613 42.059 -0.096 0.000 0.903 48 L HN 0.351 nan 8.230 nan 0.000 0.435 49 L N -0.977 120.171 121.223 -0.125 0.000 2.567 49 L HA 0.196 4.535 4.340 -0.001 0.000 0.225 49 L C 1.475 178.316 176.870 -0.048 0.000 1.119 49 L CA 0.501 55.290 54.840 -0.085 0.000 0.871 49 L CB -0.178 41.823 42.059 -0.095 0.000 1.036 49 L HN 0.429 nan 8.230 nan 0.000 0.459 50 G N 0.651 109.414 108.800 -0.062 0.000 2.143 50 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.249 50 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.249 50 G C 0.173 175.061 174.900 -0.019 0.000 0.981 50 G CA -0.366 44.714 45.100 -0.035 0.000 0.665 50 G HN 0.142 nan 8.290 nan 0.000 0.528 51 I N 1.306 121.860 120.570 -0.028 0.000 2.312 51 I HA 0.248 4.417 4.170 -0.001 0.000 0.291 51 I C 1.005 177.124 176.117 0.002 0.000 1.031 51 I CA -1.116 60.188 61.300 0.006 0.000 1.293 51 I CB 1.135 39.161 38.000 0.044 0.000 1.403 51 I HN 0.251 nan 8.210 nan 0.000 0.484 52 K N 6.172 126.590 120.400 0.030 0.000 2.511 52 K HA -0.083 4.237 4.320 -0.001 0.000 0.280 52 K C -0.133 176.517 176.600 0.084 0.000 1.008 52 K CA 0.629 56.951 56.287 0.058 0.000 1.050 52 K CB 0.315 32.853 32.500 0.063 0.000 0.889 52 K HN 0.586 nan 8.250 nan 0.000 0.484 53 N N 5.091 123.875 118.700 0.140 0.000 2.599 53 N HA 0.117 4.857 4.740 -0.001 0.000 0.283 53 N C -0.461 175.239 175.510 0.318 0.000 1.160 53 N CA -0.418 52.757 53.050 0.209 0.000 0.869 53 N CB 0.927 39.529 38.487 0.191 0.000 1.448 53 N HN 0.669 nan 8.380 nan 0.000 0.535 54 L N 0.844 122.189 121.223 0.204 0.000 2.558 54 L HA 0.213 4.553 4.340 -0.001 0.000 0.225 54 L C -0.179 176.762 176.870 0.118 0.000 1.128 54 L CA 0.114 55.044 54.840 0.150 0.000 0.868 54 L CB -0.017 42.097 42.059 0.092 0.000 1.006 54 L HN 0.424 nan 8.230 nan 0.000 0.454 55 D N 1.256 121.753 120.400 0.162 0.000 2.458 55 D HA 0.084 4.724 4.640 -0.001 0.000 0.243 55 D C 0.074 176.428 176.300 0.090 0.000 1.146 55 D CA 0.718 54.793 54.000 0.125 0.000 0.877 55 D CB 1.032 41.926 40.800 0.156 0.000 1.176 55 D HN 0.053 nan 8.370 nan 0.000 0.461 56 I N 1.364 121.939 120.570 0.008 0.000 2.623 56 I HA 0.204 4.374 4.170 -0.001 0.000 0.275 56 I C -1.239 174.885 176.117 0.012 0.000 1.108 56 I CA -0.747 60.527 61.300 -0.043 0.000 1.120 56 I CB 0.831 38.731 38.000 -0.166 0.000 1.249 56 I HN 0.013 nan 8.210 nan 0.000 0.500 57 D N 6.832 127.266 120.400 0.056 0.000 2.317 57 D HA 0.439 5.078 4.640 -0.001 0.000 0.234 57 D C -0.860 175.486 176.300 0.077 0.000 1.112 57 D CA -0.061 53.977 54.000 0.064 0.000 0.840 57 D CB 1.243 42.089 40.800 0.077 0.000 1.078 57 D HN 0.434 nan 8.370 nan 0.000 0.486 58 I N 3.970 124.582 120.570 0.071 0.000 2.441 58 I HA 0.324 4.493 4.170 -0.001 0.000 0.295 58 I C -0.316 175.830 176.117 0.048 0.000 0.994 58 I CA -0.863 60.479 61.300 0.070 0.000 1.144 58 I CB 2.025 40.070 38.000 0.075 0.000 1.314 58 I HN 0.209 nan 8.210 nan 0.000 0.445 59 V N 6.261 126.216 119.914 0.068 0.000 2.667 59 V HA 0.780 4.900 4.120 -0.001 0.000 0.308 59 V C -0.471 175.660 176.094 0.063 0.000 1.048 59 V CA -0.753 61.592 62.300 0.074 0.000 0.928 59 V CB 2.085 33.970 31.823 0.103 0.000 1.004 59 V HN 0.547 nan 8.190 nan 0.000 0.444 60 V N 0.564 120.482 119.914 0.008 0.000 3.007 60 V HA 0.653 4.772 4.120 -0.001 0.000 0.311 60 V C -0.709 175.413 176.094 0.048 0.000 1.120 60 V CA -0.862 61.405 62.300 -0.055 0.000 0.980 60 V CB 2.145 33.770 31.823 -0.330 0.000 1.033 60 V HN 0.858 nan 8.190 nan 0.000 0.429 61 E N 2.131 122.377 120.200 0.077 0.000 2.089 61 E HA 0.625 4.974 4.350 -0.001 0.000 0.284 61 E C 0.587 177.213 176.600 0.043 0.000 1.023 61 E CA 0.467 56.917 56.400 0.083 0.000 0.819 61 E CB 1.223 30.995 29.700 0.121 0.000 1.076 61 E HN 1.264 nan 8.360 nan 0.000 0.396 62 G N 3.965 112.793 108.800 0.047 0.000 1.775 62 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.059 62 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.059 62 G C -0.696 174.240 174.900 0.060 0.000 1.152 62 G CA -0.543 44.587 45.100 0.050 0.000 1.107 62 G HN 0.443 nan 8.290 nan 0.000 0.323 63 N N 0.745 119.493 118.700 0.079 0.000 2.747 63 N HA 0.497 5.236 4.740 -0.001 0.000 0.262 63 N C 0.892 176.485 175.510 0.138 0.000 1.261 63 N CA 0.679 53.786 53.050 0.095 0.000 0.809 63 N CB 1.343 39.882 38.487 0.086 0.000 1.450 63 N HN 0.926 nan 8.380 nan 0.000 0.560 64 A N 3.379 126.273 122.820 0.124 0.000 2.024 64 A HA -0.086 4.234 4.320 -0.001 0.000 0.220 64 A C 1.902 179.599 177.584 0.189 0.000 1.164 64 A CA 1.059 53.191 52.037 0.159 0.000 0.643 64 A CB -0.156 18.912 19.000 0.114 0.000 0.806 64 A HN 0.659 nan 8.150 nan 0.000 0.451 65 L N -1.227 120.077 121.223 0.135 0.000 2.007 65 L HA -0.157 4.183 4.340 -0.001 0.000 0.205 65 L C 2.591 179.529 176.870 0.114 0.000 1.073 65 L CA 1.574 56.476 54.840 0.104 0.000 0.744 65 L CB -0.763 41.343 42.059 0.078 0.000 0.898 65 L HN 0.407 nan 8.230 nan 0.000 0.435 66 E N -0.154 120.118 120.200 0.120 0.000 2.070 66 E HA -0.291 4.059 4.350 -0.001 0.000 0.197 66 E C 1.994 178.689 176.600 0.159 0.000 1.004 66 E CA 1.812 58.281 56.400 0.115 0.000 0.805 66 E CB -0.229 29.530 29.700 0.099 0.000 0.744 66 E HN 0.310 nan 8.360 nan 0.000 0.451 67 F N 1.234 121.230 119.950 0.077 0.000 2.046 67 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 67 F C 2.270 178.147 175.800 0.130 0.000 1.123 67 F CA 1.754 59.823 58.000 0.115 0.000 1.199 67 F CB -0.504 38.559 39.000 0.105 0.000 0.972 67 F HN -0.036 nan 8.300 nan 0.000 0.474 68 A N -0.627 122.309 122.820 0.193 0.000 2.024 68 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 68 A C 2.030 179.584 177.584 -0.050 0.000 1.164 68 A CA 1.888 53.961 52.037 0.060 0.000 0.643 68 A CB -0.923 18.139 19.000 0.103 0.000 0.806 68 A HN 0.575 nan 8.150 nan 0.000 0.451 69 E N -1.320 118.867 120.200 -0.021 0.000 2.006 69 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 69 E C 1.802 178.327 176.600 -0.124 0.000 0.993 69 E CA 1.448 57.816 56.400 -0.054 0.000 0.808 69 E CB -0.452 29.246 29.700 -0.004 0.000 0.764 69 E HN 0.611 nan 8.360 nan 0.000 0.449 70 Y N 0.728 120.898 120.300 -0.216 0.000 2.069 70 Y HA -0.329 4.220 4.550 -0.001 0.000 0.278 70 Y C 2.060 177.714 175.900 -0.409 0.000 1.175 70 Y CA 2.152 60.092 58.100 -0.267 0.000 1.134 70 Y CB -0.831 37.507 38.460 -0.203 0.000 0.965 70 Y HN 0.167 nan 8.280 nan 0.000 0.498 71 A N -0.007 122.552 122.820 -0.436 0.000 1.892 71 A HA -0.325 3.994 4.320 -0.001 0.000 0.218 71 A C 2.188 179.516 177.584 -0.427 0.000 1.188 71 A CA 2.334 54.051 52.037 -0.533 0.000 0.631 71 A CB -0.844 17.951 19.000 -0.342 0.000 0.822 71 A HN 0.450 nan 8.150 nan 0.000 0.447 72 K N 0.153 120.356 120.400 -0.327 0.000 2.147 72 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 72 K C 1.922 178.276 176.600 -0.411 0.000 1.049 72 K CA 1.439 57.566 56.287 -0.266 0.000 0.936 72 K CB -0.315 32.076 32.500 -0.182 0.000 0.722 72 K HN 0.526 nan 8.250 nan 0.000 0.446 73 R N -1.117 118.964 120.500 -0.698 0.000 2.249 73 R HA -0.112 4.228 4.340 -0.001 0.000 0.230 73 R C 1.029 176.617 176.300 -1.188 0.000 1.121 73 R CA 1.457 56.940 56.100 -1.028 0.000 0.997 73 R CB -0.160 29.254 30.300 -1.477 0.000 0.867 73 R HN 0.287 nan 8.270 nan 0.000 0.465 74 F N -1.742 117.982 119.950 -0.377 0.000 2.819 74 F HA 0.217 4.744 4.527 -0.001 0.000 0.325 74 F C 0.070 175.803 175.800 -0.112 0.000 1.041 74 F CA -0.711 57.132 58.000 -0.261 0.000 1.184 74 F CB 0.470 39.242 39.000 -0.381 0.000 1.019 74 F HN -0.189 nan 8.300 nan 0.000 0.590 75 L N 3.618 124.843 121.223 0.004 0.000 2.295 75 L HA 0.435 4.775 4.340 -0.001 0.000 0.285 75 L C -2.421 174.438 176.870 -0.018 0.000 1.035 75 L CA -2.911 51.954 54.840 0.041 0.000 0.806 75 L CB 0.633 42.737 42.059 0.076 0.000 1.214 75 L HN -0.222 nan 8.230 nan 0.000 0.426 76 P HA 0.495 nan 4.420 nan 0.000 0.287 76 P C -0.230 177.076 177.300 0.010 0.000 1.294 76 P CA 0.013 63.109 63.100 -0.006 0.000 0.776 76 P CB 1.873 33.576 31.700 0.004 0.000 0.889 77 G N 2.577 111.383 108.800 0.010 0.000 2.404 77 G HA2 0.180 4.139 3.960 -0.001 0.000 0.253 77 G HA3 0.180 4.139 3.960 -0.001 0.000 0.253 77 G C -1.821 173.108 174.900 0.049 0.000 1.253 77 G CA -0.598 44.528 45.100 0.043 0.000 0.917 77 G HN 0.537 nan 8.290 nan 0.000 0.480 78 K N -0.239 120.225 120.400 0.107 0.000 2.292 78 K HA 0.686 5.006 4.320 -0.001 0.000 0.257 78 K C -1.475 175.216 176.600 0.152 0.000 0.940 78 K CA -0.772 55.579 56.287 0.108 0.000 0.811 78 K CB 1.817 34.378 32.500 0.100 0.000 1.120 78 K HN 0.461 nan 8.250 nan 0.000 0.428 79 L N 5.549 126.824 121.223 0.088 0.000 2.301 79 L HA 0.354 4.694 4.340 -0.001 0.000 0.278 79 L C -1.426 175.491 176.870 0.078 0.000 1.022 79 L CA -0.508 54.376 54.840 0.073 0.000 0.854 79 L CB 1.335 43.399 42.059 0.008 0.000 1.226 79 L HN 0.318 nan 8.230 nan 0.000 0.429 80 V N 5.307 125.301 119.914 0.134 0.000 2.432 80 V HA 0.415 4.535 4.120 -0.001 0.000 0.275 80 V C -0.139 175.903 176.094 -0.087 0.000 1.043 80 V CA -0.506 61.854 62.300 0.101 0.000 0.925 80 V CB 1.158 33.138 31.823 0.261 0.000 0.985 80 V HN 0.782 nan 8.190 nan 0.000 0.466 81 K N 4.220 124.568 120.400 -0.087 0.000 2.535 81 K HA 0.504 4.824 4.320 -0.001 0.000 0.253 81 K C -0.823 175.742 176.600 -0.058 0.000 0.953 81 K CA -0.688 55.492 56.287 -0.180 0.000 0.863 81 K CB 1.069 33.540 32.500 -0.047 0.000 1.111 81 K HN 0.654 nan 8.250 nan 0.000 0.431 82 H N 3.018 122.175 119.070 0.145 0.000 3.216 82 H HA 0.023 4.579 4.556 -0.001 0.000 0.263 82 H C -0.276 175.208 175.328 0.261 0.000 1.601 82 H CA -0.368 55.814 56.048 0.224 0.000 1.509 82 H CB -0.208 29.685 29.762 0.219 0.000 1.759 82 H HN 0.716 nan 8.280 nan 0.000 0.533 83 D N 1.963 122.505 120.400 0.238 0.000 2.157 83 D HA -0.211 4.429 4.640 -0.001 0.000 0.191 83 D C 2.069 178.443 176.300 0.123 0.000 1.004 83 D CA 1.589 55.676 54.000 0.145 0.000 0.854 83 D CB 0.258 41.113 40.800 0.091 0.000 0.936 83 D HN 0.418 nan 8.370 nan 0.000 0.446 84 K N -0.957 119.490 120.400 0.078 0.000 2.057 84 K HA -0.074 4.246 4.320 -0.001 0.000 0.207 84 K C 0.400 176.881 176.600 -0.198 0.000 1.049 84 K CA 0.647 56.841 56.287 -0.155 0.000 0.931 84 K CB -0.013 32.248 32.500 -0.397 0.000 0.714 84 K HN 0.086 nan 8.250 nan 0.000 0.440 88 A N 0.351 123.098 122.820 -0.122 0.000 2.549 88 A HA 0.796 5.116 4.320 -0.001 0.000 0.291 88 A C -1.719 175.765 177.584 -0.167 0.000 1.034 88 A CA -0.753 51.106 52.037 -0.298 0.000 0.655 88 A CB 1.159 20.102 19.000 -0.094 0.000 1.299 88 A HN 0.963 nan 8.150 nan 0.000 0.427 89 S N 0.652 116.254 115.700 -0.164 0.000 2.720 89 S HA 0.497 4.967 4.470 -0.001 0.000 0.278 89 S C -1.391 173.099 174.600 -0.183 0.000 1.172 89 S CA -0.474 57.621 58.200 -0.175 0.000 1.019 89 S CB 1.350 64.438 63.200 -0.186 0.000 1.049 89 S HN 0.773 nan 8.310 nan 0.000 0.483 90 L N 3.913 125.021 121.223 -0.192 0.000 2.283 90 L HA 0.513 4.853 4.340 -0.001 0.000 0.287 90 L C -1.304 175.439 176.870 -0.213 0.000 1.073 90 L CA -0.386 54.390 54.840 -0.107 0.000 0.822 90 L CB -0.452 41.581 42.059 -0.042 0.000 1.186 90 L HN 0.614 nan 8.230 nan 0.000 0.436 91 F N 5.733 125.691 119.950 0.013 0.000 2.375 91 F HA 0.354 4.881 4.527 -0.000 0.000 0.362 91 F C 0.515 176.318 175.800 0.005 0.000 1.129 91 F CA -0.173 57.835 58.000 0.013 0.000 1.154 91 F CB 0.596 39.605 39.000 0.015 0.000 1.205 91 F HN 0.287 nan 8.300 nan 0.000 0.513 92 L N 3.343 124.637 121.223 0.119 0.000 2.416 92 L HA 0.455 4.795 4.340 -0.001 0.000 0.263 92 L C 0.441 177.361 176.870 0.084 0.000 1.065 92 L CA -1.206 53.678 54.840 0.074 0.000 0.798 92 L CB 0.934 43.006 42.059 0.022 0.000 1.267 92 L HN 0.432 nan 8.230 nan 0.000 0.467 93 K N -0.018 120.413 120.400 0.052 0.000 2.132 93 K HA 0.301 4.621 4.320 -0.001 0.000 0.240 93 K C 0.793 177.414 176.600 0.036 0.000 1.036 93 K CA 0.243 56.555 56.287 0.043 0.000 0.888 93 K CB 0.089 32.606 32.500 0.028 0.000 1.071 93 K HN 0.831 nan 8.250 nan 0.000 0.502 94 G N -0.038 108.781 108.800 0.031 0.000 2.203 94 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.263 94 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.263 94 G C 0.750 175.673 174.900 0.038 0.000 1.012 94 G CA 0.838 45.955 45.100 0.028 0.000 0.749 94 G HN 1.109 nan 8.290 nan 0.000 0.512 95 G N -2.182 106.650 108.800 0.053 0.000 2.203 95 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.263 95 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.263 95 G C 0.348 175.297 174.900 0.082 0.000 1.012 95 G CA 0.939 46.083 45.100 0.073 0.000 0.749 95 G HN 1.614 nan 8.290 nan 0.000 0.512 96 L N -0.122 121.138 121.223 0.062 0.000 2.360 96 L HA 0.898 5.237 4.340 -0.001 0.000 0.271 96 L C 0.355 177.230 176.870 0.008 0.000 1.057 96 L CA -1.137 53.719 54.840 0.027 0.000 0.803 96 L CB 1.440 43.494 42.059 -0.009 0.000 1.207 96 L HN 0.238 nan 8.230 nan 0.000 0.445 97 R N 5.538 126.001 120.500 -0.061 0.000 2.604 97 R HA 0.507 4.847 4.340 -0.001 0.000 0.281 97 R C -1.792 174.387 176.300 -0.201 0.000 1.020 97 R CA -0.584 55.385 56.100 -0.219 0.000 0.899 97 R CB 1.599 31.700 30.300 -0.330 0.000 1.205 97 R HN 0.766 nan 8.270 nan 0.000 0.450 98 I N 2.073 122.506 120.570 -0.227 0.000 2.439 98 I HA 0.452 4.622 4.170 -0.001 0.000 0.285 98 I C -1.013 175.038 176.117 -0.109 0.000 1.021 98 I CA -0.763 60.463 61.300 -0.123 0.000 1.091 98 I CB 2.049 40.012 38.000 -0.062 0.000 1.242 98 I HN 0.406 nan 8.210 nan 0.000 0.439 99 D N 8.203 128.566 120.400 -0.062 0.000 2.255 99 D HA 0.543 5.183 4.640 -0.001 0.000 0.249 99 D C -0.159 176.163 176.300 0.036 0.000 1.078 99 D CA 0.099 54.087 54.000 -0.019 0.000 0.896 99 D CB 2.795 43.599 40.800 0.007 0.000 1.194 99 D HN 0.531 nan 8.370 nan 0.000 0.429 100 I N 0.742 121.346 120.570 0.056 0.000 2.533 100 I HA 0.567 4.737 4.170 -0.001 0.000 0.290 100 I C -0.190 175.975 176.117 0.079 0.000 1.056 100 I CA -0.762 60.589 61.300 0.085 0.000 1.057 100 I CB 1.983 40.085 38.000 0.170 0.000 1.240 100 I HN 0.354 nan 8.210 nan 0.000 0.423 101 A N 3.876 126.736 122.820 0.067 0.000 2.486 101 A HA 0.959 5.278 4.320 -0.001 0.000 0.289 101 A C -0.604 177.020 177.584 0.066 0.000 1.176 101 A CA -0.561 51.524 52.037 0.080 0.000 0.757 101 A CB 1.848 20.896 19.000 0.080 0.000 1.337 101 A HN 0.583 nan 8.150 nan 0.000 0.423 102 T N 0.576 115.177 114.554 0.078 0.000 2.942 102 T HA 0.670 5.020 4.350 -0.001 0.000 0.289 102 T C 0.769 175.508 174.700 0.065 0.000 1.044 102 T CA 0.284 62.425 62.100 0.068 0.000 1.023 102 T CB 1.458 70.372 68.868 0.076 0.000 1.123 102 T HN 1.600 nan 8.240 nan 0.000 0.512 121 T N 0.527 115.100 114.554 0.032 0.000 3.044 121 T HA 0.127 4.477 4.350 -0.001 0.000 0.250 121 T C 1.606 176.312 174.700 0.011 0.000 1.081 121 T CA -0.072 62.030 62.100 0.003 0.000 1.040 121 T CB -0.047 68.835 68.868 0.024 0.000 0.962 121 T HN 0.447 nan 8.240 nan 0.000 0.506 122 I N 1.748 122.320 120.570 0.004 0.000 2.850 122 I HA 0.013 4.183 4.170 -0.001 0.000 0.266 122 I C 1.980 178.144 176.117 0.078 0.000 1.257 122 I CA 0.994 62.242 61.300 -0.087 0.000 1.465 122 I CB -0.291 37.422 38.000 -0.479 0.000 1.091 122 I HN 0.046 nan 8.210 nan 0.000 0.467 123 K N 0.641 121.101 120.400 0.100 0.000 1.980 123 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 123 K C 2.259 178.901 176.600 0.070 0.000 1.043 123 K CA 1.316 57.597 56.287 -0.009 0.000 0.938 123 K CB -0.237 31.882 32.500 -0.636 0.000 0.724 123 K HN 0.213 nan 8.250 nan 0.000 0.438 124 K N 0.642 121.034 120.400 -0.013 0.000 2.218 124 K HA -0.233 4.087 4.320 -0.001 0.000 0.205 124 K C 1.459 178.118 176.600 0.098 0.000 1.046 124 K CA 2.219 58.529 56.287 0.038 0.000 0.933 124 K CB -0.099 32.398 32.500 -0.006 0.000 0.728 124 K HN 0.205 nan 8.250 nan 0.000 0.454 125 D N -0.270 120.181 120.400 0.084 0.000 2.162 125 D HA -0.035 4.605 4.640 -0.001 0.000 0.205 125 D C 1.863 178.223 176.300 0.100 0.000 0.964 125 D CA 0.583 54.625 54.000 0.070 0.000 0.847 125 D CB 0.202 41.026 40.800 0.039 0.000 0.988 125 D HN 0.162 nan 8.370 nan 0.000 0.480 126 L N -0.250 121.079 121.223 0.177 0.000 2.217 126 L HA -0.071 4.268 4.340 -0.001 0.000 0.211 126 L C 1.961 178.974 176.870 0.238 0.000 1.107 126 L CA 0.551 55.537 54.840 0.243 0.000 0.783 126 L CB -0.522 41.760 42.059 0.371 0.000 0.919 126 L HN 0.240 nan 8.230 nan 0.000 0.442 127 Y N 2.012 122.373 120.300 0.101 0.000 2.333 127 Y HA -0.212 4.337 4.550 -0.001 0.000 0.290 127 Y C 2.300 178.045 175.900 -0.259 0.000 1.144 127 Y CA 0.828 58.822 58.100 -0.176 0.000 1.228 127 Y CB 0.157 38.582 38.460 -0.059 0.000 0.985 127 Y HN 0.209 nan 8.280 nan 0.000 0.542 128 R N 0.479 120.899 120.500 -0.133 0.000 2.555 128 R HA 0.231 4.570 4.340 -0.001 0.000 0.272 128 R C -0.158 176.035 176.300 -0.179 0.000 1.089 128 R CA -0.233 55.738 56.100 -0.216 0.000 1.126 128 R CB -0.051 30.177 30.300 -0.120 0.000 1.250 128 R HN 0.144 nan 8.270 nan 0.000 0.551 129 R N 0.752 121.132 120.500 -0.201 0.000 2.719 129 R HA 0.144 4.483 4.340 -0.001 0.000 0.233 129 R C 0.129 176.246 176.300 -0.305 0.000 1.257 129 R CA -0.473 55.515 56.100 -0.187 0.000 1.109 129 R CB 0.355 30.591 30.300 -0.108 0.000 1.447 129 R HN 0.116 nan 8.270 nan 0.000 0.537 130 D N 0.371 120.551 120.400 -0.366 0.000 2.154 130 D HA -0.035 4.605 4.640 -0.001 0.000 0.211 130 D C 0.377 176.191 176.300 -0.811 0.000 0.977 130 D CA 1.225 54.793 54.000 -0.719 0.000 0.869 130 D CB -0.206 40.020 40.800 -0.957 0.000 1.022 130 D HN 0.186 nan 8.370 nan 0.000 0.461 131 F N -0.093 119.805 119.950 -0.086 0.000 2.594 131 F HA 0.360 4.886 4.527 -0.001 0.000 0.335 131 F C 1.954 177.705 175.800 -0.082 0.000 1.058 131 F CA -0.751 57.201 58.000 -0.081 0.000 0.981 131 F CB 1.215 40.197 39.000 -0.029 0.000 1.289 131 F HN -0.093 nan 8.300 nan 0.000 0.490 132 T N -1.777 112.871 114.554 0.155 0.000 2.904 132 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 132 T C 1.521 176.278 174.700 0.096 0.000 1.059 132 T CA 1.659 63.830 62.100 0.118 0.000 1.137 132 T CB -0.781 68.166 68.868 0.131 0.000 0.879 132 T HN 0.580 nan 8.240 nan 0.000 0.467 133 I N -0.871 119.727 120.570 0.046 0.000 3.444 133 I HA 0.264 4.433 4.170 -0.001 0.000 0.287 133 I C 1.217 177.299 176.117 -0.060 0.000 1.302 133 I CA 0.519 61.795 61.300 -0.040 0.000 1.368 133 I CB -0.406 37.524 38.000 -0.117 0.000 1.048 133 I HN 0.010 nan 8.210 nan 0.000 0.487 134 N N 1.297 119.997 118.700 -0.000 0.000 2.184 134 N HA 0.380 5.120 4.740 -0.001 0.000 0.206 134 N C 0.455 175.992 175.510 0.044 0.000 1.151 134 N CA 0.307 53.359 53.050 0.004 0.000 0.878 134 N CB 0.988 39.488 38.487 0.021 0.000 1.014 134 N HN 0.499 nan 8.380 nan 0.000 0.512 138 I N 2.099 122.666 120.570 -0.004 0.000 2.355 138 I HA 0.346 4.515 4.170 -0.001 0.000 0.288 138 I C 0.298 176.408 176.117 -0.011 0.000 0.999 138 I CA -0.609 60.655 61.300 -0.060 0.000 1.163 138 I CB 1.841 39.740 38.000 -0.167 0.000 1.316 138 I HN 0.741 nan 8.210 nan 0.000 0.454 139 K N 5.880 126.303 120.400 0.038 0.000 2.350 139 K HA 0.302 4.622 4.320 -0.001 0.000 0.279 139 K C 0.388 176.885 176.600 -0.173 0.000 1.027 139 K CA -0.213 56.063 56.287 -0.018 0.000 0.969 139 K CB 0.922 33.435 32.500 0.022 0.000 0.954 139 K HN 0.684 nan 8.250 nan 0.000 0.474 140 L N 2.645 123.757 121.223 -0.185 0.000 2.463 140 L HA 0.066 4.406 4.340 -0.001 0.000 0.219 140 L C 0.309 177.256 176.870 0.129 0.000 1.088 140 L CA -0.204 54.618 54.840 -0.029 0.000 0.849 140 L CB -0.083 41.989 42.059 0.022 0.000 1.012 140 L HN 0.675 nan 8.230 nan 0.000 0.468 141 N N 2.050 120.741 118.700 -0.016 0.000 2.357 141 N HA -0.036 4.704 4.740 -0.001 0.000 0.257 141 N C -1.805 173.747 175.510 0.070 0.000 1.250 141 N CA -0.690 52.366 53.050 0.009 0.000 0.862 141 N CB 0.721 39.172 38.487 -0.059 0.000 1.066 141 N HN -0.086 nan 8.380 nan 0.000 0.468 142 P HA -0.186 nan 4.420 nan 0.000 0.219 142 P C 1.290 178.601 177.300 0.020 0.000 1.144 142 P CA 1.319 64.420 63.100 0.002 0.000 0.806 142 P CB 0.272 31.935 31.700 -0.062 0.000 0.771 143 K N -0.510 119.896 120.400 0.010 0.000 2.155 143 K HA -0.086 4.234 4.320 -0.001 0.000 0.203 143 K C 0.207 176.812 176.600 0.008 0.000 1.052 143 K CA 1.232 57.518 56.287 -0.003 0.000 0.948 143 K CB -0.001 32.486 32.500 -0.021 0.000 0.728 143 K HN 0.011 nan 8.250 nan 0.000 0.448 144 D N -0.226 120.187 120.400 0.022 0.000 2.696 144 D HA 0.035 4.675 4.640 -0.001 0.000 0.269 144 D C 0.422 176.745 176.300 0.039 0.000 1.319 144 D CA -0.270 53.732 54.000 0.003 0.000 0.826 144 D CB -0.032 40.745 40.800 -0.037 0.000 1.086 144 D HN 0.110 nan 8.370 nan 0.000 0.481 145 F N 1.662 121.576 119.950 -0.060 0.000 2.069 145 F HA -0.085 4.441 4.527 -0.001 0.000 0.298 145 F C 1.944 177.710 175.800 -0.056 0.000 1.113 145 F CA 1.586 59.551 58.000 -0.058 0.000 1.214 145 F CB 0.231 39.204 39.000 -0.046 0.000 0.978 145 F HN 0.111 nan 8.300 nan 0.000 0.474 146 G N 0.865 109.558 108.800 -0.180 0.000 3.474 146 G HA2 0.231 4.190 3.960 -0.001 0.000 0.269 146 G HA3 0.231 4.190 3.960 -0.001 0.000 0.269 146 G C -0.648 174.152 174.900 -0.166 0.000 1.339 146 G CA -0.325 44.605 45.100 -0.284 0.000 1.258 146 G HN 0.250 nan 8.290 nan 0.000 0.560 147 L N 1.078 122.218 121.223 -0.138 0.000 2.268 147 L HA 0.427 4.767 4.340 -0.001 0.000 0.289 147 L C 0.111 176.951 176.870 -0.049 0.000 1.064 147 L CA -0.723 54.081 54.840 -0.061 0.000 0.824 147 L CB 0.820 42.863 42.059 -0.026 0.000 1.202 147 L HN 0.010 nan 8.230 nan 0.000 0.433 148 L N 6.244 127.425 121.223 -0.070 0.000 2.410 148 L HA 0.295 4.635 4.340 -0.001 0.000 0.273 148 L C -0.588 176.212 176.870 -0.117 0.000 1.152 148 L CA 0.092 54.874 54.840 -0.098 0.000 0.855 148 L CB 0.609 42.591 42.059 -0.128 0.000 1.129 148 L HN 0.654 nan 8.230 nan 0.000 0.463 149 I N 4.423 124.872 120.570 -0.202 0.000 2.420 149 I HA 0.178 4.348 4.170 -0.001 0.000 0.282 149 I C -0.893 174.876 176.117 -0.581 0.000 1.019 149 I CA -0.387 60.651 61.300 -0.436 0.000 1.130 149 I CB 1.586 39.324 38.000 -0.437 0.000 1.262 149 I HN 0.444 nan 8.210 nan 0.000 0.454 150 D N 5.692 125.724 120.400 -0.615 0.000 2.458 150 D HA 0.290 4.929 4.640 -0.001 0.000 0.258 150 D C 0.469 176.430 176.300 -0.564 0.000 1.134 150 D CA -0.386 53.347 54.000 -0.446 0.000 0.915 150 D CB 0.587 41.251 40.800 -0.227 0.000 1.028 150 D HN 0.209 nan 8.370 nan 0.000 0.508 151 F N 1.383 120.934 119.950 -0.664 0.000 2.407 151 F HA 0.097 4.623 4.527 -0.001 0.000 0.299 151 F C 1.242 176.569 175.800 -0.789 0.000 1.097 151 F CA 0.498 57.927 58.000 -0.952 0.000 1.422 151 F CB -0.152 37.953 39.000 -1.492 0.000 1.067 151 F HN 0.340 nan 8.300 nan 0.000 0.539 152 F N -1.085 118.928 119.950 0.105 0.000 2.683 152 F HA 0.471 4.998 4.527 -0.000 0.000 0.306 152 F C 1.585 177.412 175.800 0.046 0.000 1.102 152 F CA -0.234 57.821 58.000 0.092 0.000 1.244 152 F CB -0.167 38.907 39.000 0.125 0.000 1.029 152 F HN -0.043 nan 8.300 nan 0.000 0.545 153 G N 0.609 109.476 108.800 0.111 0.000 2.147 153 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 153 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 153 G C 1.441 176.391 174.900 0.082 0.000 1.005 153 G CA 0.221 45.368 45.100 0.079 0.000 0.713 153 G HN 0.683 nan 8.290 nan 0.000 0.515 154 G N -0.515 108.346 108.800 0.102 0.000 2.462 154 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.220 154 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.220 154 G C 1.290 176.202 174.900 0.020 0.000 1.121 154 G CA 1.684 46.821 45.100 0.062 0.000 0.758 154 G HN 0.733 nan 8.290 nan 0.000 0.559 155 Y N 0.838 121.095 120.300 -0.071 0.000 2.314 155 Y HA 0.078 4.627 4.550 -0.002 0.000 0.293 155 Y C 2.818 178.664 175.900 -0.090 0.000 1.129 155 Y CA 1.439 59.486 58.100 -0.089 0.000 1.201 155 Y CB -0.081 38.322 38.460 -0.094 0.000 0.999 155 Y HN 0.139 nan 8.280 nan 0.000 0.541 156 R N 0.305 120.826 120.500 0.035 0.000 2.064 156 R HA -0.163 4.177 4.340 -0.001 0.000 0.228 156 R C 1.643 177.861 176.300 -0.136 0.000 1.144 156 R CA 2.192 58.269 56.100 -0.037 0.000 0.932 156 R CB -0.474 29.829 30.300 0.005 0.000 0.833 156 R HN 0.266 nan 8.270 nan 0.000 0.429 157 D N 1.150 121.486 120.400 -0.106 0.000 2.182 157 D HA -0.184 4.456 4.640 -0.001 0.000 0.201 157 D C 1.860 177.990 176.300 -0.283 0.000 0.986 157 D CA 0.626 54.535 54.000 -0.152 0.000 0.847 157 D CB -0.232 40.525 40.800 -0.072 0.000 0.942 157 D HN 0.202 nan 8.370 nan 0.000 0.467 158 L N 1.297 122.357 121.223 -0.272 0.000 2.005 158 L HA -0.133 4.207 4.340 -0.001 0.000 0.207 158 L C 2.090 178.692 176.870 -0.446 0.000 1.072 158 L CA 1.660 56.295 54.840 -0.342 0.000 0.744 158 L CB -0.613 41.275 42.059 -0.286 0.000 0.895 158 L HN -0.025 nan 8.230 nan 0.000 0.433 159 K N 0.502 120.638 120.400 -0.441 0.000 2.152 159 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 159 K C 0.849 177.251 176.600 -0.330 0.000 1.048 159 K CA 1.657 57.704 56.287 -0.400 0.000 0.933 159 K CB 0.075 32.326 32.500 -0.415 0.000 0.721 159 K HN 0.633 nan 8.250 nan 0.000 0.447 160 E N -0.866 119.128 120.200 -0.343 0.000 2.939 160 E HA 0.170 4.519 4.350 -0.001 0.000 0.215 160 E C 0.052 176.386 176.600 -0.444 0.000 1.025 160 E CA -0.067 56.147 56.400 -0.310 0.000 1.259 160 E CB 0.370 29.956 29.700 -0.190 0.000 1.228 160 E HN 0.277 nan 8.360 nan 0.000 0.443 161 G N 0.971 109.252 108.800 -0.865 0.000 2.395 161 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.300 161 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.300 161 G C 0.030 174.530 174.900 -0.666 0.000 0.998 161 G CA 0.559 44.784 45.100 -1.458 0.000 1.046 161 G HN 0.304 nan 8.290 nan 0.000 0.513 162 V N 1.636 121.271 119.914 -0.466 0.000 2.513 162 V HA 0.553 4.672 4.120 -0.001 0.000 0.299 162 V C 0.409 176.497 176.094 -0.011 0.000 1.035 162 V CA -1.140 61.077 62.300 -0.138 0.000 0.889 162 V CB 1.980 33.736 31.823 -0.111 0.000 0.988 162 V HN 0.268 nan 8.190 nan 0.000 0.440 163 I N 5.154 125.751 120.570 0.044 0.000 2.330 163 I HA 0.521 4.690 4.170 -0.001 0.000 0.286 163 I C 0.062 176.209 176.117 0.050 0.000 1.025 163 I CA -0.107 61.199 61.300 0.010 0.000 1.197 163 I CB 0.935 38.902 38.000 -0.055 0.000 1.358 163 I HN 0.644 nan 8.210 nan 0.000 0.467 164 R N 5.220 125.780 120.500 0.101 0.000 2.628 164 R HA 0.615 4.954 4.340 -0.001 0.000 0.288 164 R C -1.635 174.787 176.300 0.204 0.000 0.980 164 R CA -0.504 55.676 56.100 0.135 0.000 0.891 164 R CB 2.764 33.110 30.300 0.077 0.000 1.188 164 R HN 0.355 nan 8.270 nan 0.000 0.450 165 V N 5.604 125.594 119.914 0.127 0.000 2.732 165 V HA 0.124 4.243 4.120 -0.001 0.000 0.297 165 V C 1.526 177.524 176.094 -0.159 0.000 1.060 165 V CA -0.150 62.099 62.300 -0.085 0.000 1.038 165 V CB 1.662 33.282 31.823 -0.337 0.000 1.003 165 V HN 0.802 nan 8.190 nan 0.000 0.481 166 L N 4.134 125.197 121.223 -0.267 0.000 2.072 166 L HA 0.074 4.414 4.340 -0.001 0.000 0.205 166 L C 0.942 177.727 176.870 -0.141 0.000 1.079 166 L CA 0.975 55.659 54.840 -0.260 0.000 0.752 166 L CB -0.434 41.307 42.059 -0.530 0.000 0.906 166 L HN 0.817 nan 8.230 nan 0.000 0.436 167 H N -2.858 115.988 119.070 -0.373 0.000 2.907 167 H HA 0.174 4.729 4.556 -0.001 0.000 0.361 167 H C 0.541 175.742 175.328 -0.211 0.000 1.194 167 H CA -0.034 55.864 56.048 -0.251 0.000 1.152 167 H CB 0.941 30.496 29.762 -0.346 0.000 1.867 167 H HN -0.091 nan 8.280 nan 0.000 0.561 168 T N -1.171 113.281 114.554 -0.171 0.000 3.051 168 T HA -0.010 4.339 4.350 -0.001 0.000 0.269 168 T C 1.048 175.568 174.700 -0.300 0.000 1.127 168 T CA 0.646 62.634 62.100 -0.187 0.000 1.107 168 T CB -0.264 68.574 68.868 -0.049 0.000 0.898 168 T HN 0.254 nan 8.240 nan 0.000 0.517 169 L N 1.311 122.226 121.223 -0.512 0.000 2.965 169 L HA 0.446 4.785 4.340 -0.001 0.000 0.254 169 L C 2.057 178.558 176.870 -0.616 0.000 1.220 169 L CA 0.050 54.649 54.840 -0.402 0.000 1.023 169 L CB 0.301 42.311 42.059 -0.081 0.000 1.355 169 L HN 0.175 nan 8.230 nan 0.000 0.545 170 S N -0.276 114.805 115.700 -1.031 0.000 2.353 170 S HA -0.169 4.301 4.470 -0.001 0.000 0.222 170 S C 1.750 175.997 174.600 -0.588 0.000 1.035 170 S CA 1.548 59.217 58.200 -0.885 0.000 1.025 170 S CB -0.471 62.059 63.200 -1.116 0.000 0.902 170 S HN 0.326 nan 8.310 nan 0.000 0.440 171 F N 1.767 121.510 119.950 -0.346 0.000 2.171 171 F HA -0.033 4.493 4.527 -0.001 0.000 0.300 171 F C 2.476 178.043 175.800 -0.389 0.000 1.090 171 F CA 0.065 57.887 58.000 -0.297 0.000 1.293 171 F CB -1.257 37.588 39.000 -0.257 0.000 1.013 171 F HN -0.000 nan 8.300 nan 0.000 0.486 172 V N 0.017 119.718 119.914 -0.355 0.000 2.343 172 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 172 V C 1.928 177.859 176.094 -0.271 0.000 1.051 172 V CA 2.081 64.024 62.300 -0.596 0.000 1.036 172 V CB -0.634 30.884 31.823 -0.508 0.000 0.654 172 V HN 0.180 nan 8.190 nan 0.000 0.451 173 D N -0.260 120.025 120.400 -0.190 0.000 2.097 173 D HA -0.069 4.571 4.640 -0.001 0.000 0.197 173 D C 0.972 177.223 176.300 -0.082 0.000 0.984 173 D CA 1.551 55.490 54.000 -0.101 0.000 0.826 173 D CB -0.022 40.734 40.800 -0.073 0.000 0.973 173 D HN 0.452 nan 8.370 nan 0.000 0.460 174 D N -1.770 118.564 120.400 -0.110 0.000 2.330 174 D HA 0.174 4.813 4.640 -0.001 0.000 0.249 174 D C -2.311 173.984 176.300 -0.009 0.000 1.306 174 D CA -1.951 52.013 54.000 -0.061 0.000 0.956 174 D CB 1.650 42.396 40.800 -0.089 0.000 1.261 174 D HN -0.185 nan 8.370 nan 0.000 0.544 175 P HA -0.039 nan 4.420 nan 0.000 0.226 175 P C 1.346 178.693 177.300 0.079 0.000 1.153 175 P CA 0.643 63.795 63.100 0.087 0.000 0.777 175 P CB 0.364 32.122 31.700 0.097 0.000 0.794 176 T N -0.926 113.657 114.554 0.048 0.000 2.977 176 T HA -0.109 4.240 4.350 -0.001 0.000 0.271 176 T C 1.685 176.423 174.700 0.063 0.000 1.105 176 T CA 0.974 63.093 62.100 0.032 0.000 1.116 176 T CB -0.489 68.385 68.868 0.010 0.000 0.878 176 T HN 0.077 nan 8.240 nan 0.000 0.509 177 R N 0.060 120.623 120.500 0.106 0.000 2.189 177 R HA 0.102 4.442 4.340 -0.001 0.000 0.223 177 R C 2.158 178.700 176.300 0.404 0.000 1.092 177 R CA 0.831 57.045 56.100 0.190 0.000 0.989 177 R CB -0.267 30.005 30.300 -0.047 0.000 0.876 177 R HN 0.452 nan 8.270 nan 0.000 0.457 178 I N 0.468 121.184 120.570 0.244 0.000 2.226 178 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 178 I C 1.987 178.089 176.117 -0.026 0.000 1.100 178 I CA 1.401 62.680 61.300 -0.035 0.000 1.374 178 I CB -0.172 37.708 38.000 -0.200 0.000 1.057 178 I HN 0.165 nan 8.210 nan 0.000 0.413 179 L N -0.247 120.976 121.223 -0.001 0.000 2.131 179 L HA -0.095 4.244 4.340 -0.001 0.000 0.206 179 L C 2.756 179.587 176.870 -0.066 0.000 1.087 179 L CA 1.008 55.826 54.840 -0.037 0.000 0.767 179 L CB -0.482 41.548 42.059 -0.049 0.000 0.917 179 L HN 0.128 nan 8.230 nan 0.000 0.441 180 R N 0.052 120.543 120.500 -0.016 0.000 2.073 180 R HA -0.146 4.194 4.340 -0.001 0.000 0.234 180 R C 2.440 178.654 176.300 -0.145 0.000 1.134 180 R CA 1.341 57.360 56.100 -0.136 0.000 0.952 180 R CB -0.488 29.876 30.300 0.107 0.000 0.850 180 R HN 0.338 nan 8.270 nan 0.000 0.433 181 A N 1.637 124.589 122.820 0.219 0.000 1.859 181 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 181 A C 2.165 179.691 177.584 -0.097 0.000 1.209 181 A CA 1.820 53.855 52.037 -0.002 0.000 0.639 181 A CB -0.827 18.279 19.000 0.177 0.000 0.835 181 A HN 0.243 nan 8.150 nan 0.000 0.450 182 I N -1.149 119.377 120.570 -0.073 0.000 2.151 182 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 182 I C 2.745 178.797 176.117 -0.109 0.000 1.080 182 I CA 1.997 63.272 61.300 -0.041 0.000 1.339 182 I CB -0.396 37.610 38.000 0.010 0.000 1.039 182 I HN 0.396 nan 8.210 nan 0.000 0.409 183 R N 0.752 121.119 120.500 -0.222 0.000 2.117 183 R HA -0.196 4.144 4.340 -0.001 0.000 0.243 183 R C 2.318 178.412 176.300 -0.343 0.000 1.143 183 R CA 1.842 57.746 56.100 -0.327 0.000 0.968 183 R CB -0.290 29.727 30.300 -0.471 0.000 0.863 183 R HN 0.278 nan 8.270 nan 0.000 0.444 184 F N 0.538 120.389 119.950 -0.164 0.000 2.259 184 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 184 F C 2.307 177.997 175.800 -0.183 0.000 1.088 184 F CA 0.717 58.595 58.000 -0.203 0.000 1.358 184 F CB -0.005 38.912 39.000 -0.138 0.000 1.040 184 F HN 0.119 nan 8.300 nan 0.000 0.505 185 E N 0.246 120.473 120.200 0.046 0.000 2.049 185 E HA -0.248 4.102 4.350 -0.001 0.000 0.198 185 E C 2.079 178.660 176.600 -0.032 0.000 1.007 185 E CA 1.400 57.828 56.400 0.046 0.000 0.809 185 E CB -0.249 29.487 29.700 0.061 0.000 0.749 185 E HN 0.438 nan 8.360 nan 0.000 0.450 186 Q N 0.272 120.020 119.800 -0.087 0.000 2.331 186 Q HA -0.059 4.281 4.340 -0.001 0.000 0.203 186 Q C 1.968 177.849 176.000 -0.197 0.000 0.944 186 Q CA 0.705 56.438 55.803 -0.116 0.000 0.892 186 Q CB -0.225 28.443 28.738 -0.117 0.000 0.983 186 Q HN 0.094 nan 8.270 nan 0.000 0.482 187 R N 0.789 121.107 120.500 -0.304 0.000 2.061 187 R HA -0.067 4.272 4.340 -0.001 0.000 0.230 187 R C 1.353 177.264 176.300 -0.649 0.000 1.140 187 R CA 1.614 57.389 56.100 -0.542 0.000 0.940 187 R CB -0.464 29.377 30.300 -0.764 0.000 0.839 187 R HN 0.223 nan 8.270 nan 0.000 0.429 188 F N -0.113 119.619 119.950 -0.364 0.000 2.695 188 F HA 0.286 4.813 4.527 -0.000 0.000 0.303 188 F C 0.042 175.523 175.800 -0.531 0.000 1.091 188 F CA -0.122 57.471 58.000 -0.679 0.000 1.300 188 F CB 0.540 38.608 39.000 -1.552 0.000 1.071 188 F HN 0.043 nan 8.300 nan 0.000 0.578 189 D N 0.185 120.503 120.400 -0.136 0.000 2.907 189 D HA -0.194 4.445 4.640 -0.001 0.000 0.226 189 D C -0.118 176.375 176.300 0.320 0.000 1.141 189 D CA 0.700 54.741 54.000 0.068 0.000 0.779 189 D CB -1.511 39.343 40.800 0.091 0.000 1.095 189 D HN 0.258 nan 8.370 nan 0.000 0.430 190 F N -0.118 119.890 119.950 0.096 0.000 2.403 190 F HA 0.560 5.088 4.527 0.001 0.000 0.326 190 F C 1.609 177.436 175.800 0.045 0.000 1.099 190 F CA -1.144 56.893 58.000 0.060 0.000 1.036 190 F CB 0.923 39.959 39.000 0.059 0.000 1.336 190 F HN -0.229 nan 8.300 nan 0.000 0.497 191 R N 0.777 121.420 120.500 0.238 0.000 2.744 191 R HA 0.463 4.803 4.340 -0.001 0.000 0.279 191 R C -1.429 174.937 176.300 0.109 0.000 0.977 191 R CA -0.727 55.460 56.100 0.145 0.000 0.906 191 R CB 0.777 31.141 30.300 0.106 0.000 1.197 191 R HN 0.662 nan 8.270 nan 0.000 0.463 192 I N 3.145 123.774 120.570 0.099 0.000 2.668 192 I HA -0.076 4.094 4.170 -0.001 0.000 0.285 192 I C 0.943 177.104 176.117 0.072 0.000 1.168 192 I CA 0.182 61.526 61.300 0.072 0.000 1.424 192 I CB 0.499 38.529 38.000 0.050 0.000 1.377 192 I HN 0.663 nan 8.210 nan 0.000 0.560 193 E N 4.925 125.160 120.200 0.058 0.000 2.392 193 E HA 0.018 4.367 4.350 -0.001 0.000 0.256 193 E C 0.827 177.461 176.600 0.057 0.000 1.145 193 E CA -0.390 56.039 56.400 0.049 0.000 0.929 193 E CB 0.536 30.257 29.700 0.035 0.000 0.998 193 E HN 0.593 nan 8.360 nan 0.000 0.442 194 E N 0.976 121.206 120.200 0.050 0.000 2.049 194 E HA -0.240 4.110 4.350 -0.001 0.000 0.198 194 E C 1.366 177.998 176.600 0.053 0.000 1.007 194 E CA 2.180 58.611 56.400 0.052 0.000 0.809 194 E CB -0.191 29.534 29.700 0.042 0.000 0.749 194 E HN 0.726 nan 8.360 nan 0.000 0.450 195 T N -0.100 114.483 114.554 0.049 0.000 2.833 195 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 195 T C 1.950 176.689 174.700 0.066 0.000 1.054 195 T CA 1.774 63.903 62.100 0.048 0.000 1.135 195 T CB -0.522 68.370 68.868 0.040 0.000 0.869 195 T HN 0.427 nan 8.240 nan 0.000 0.466 196 T N 0.569 115.174 114.554 0.084 0.000 2.904 196 T HA 0.013 4.362 4.350 -0.001 0.000 0.267 196 T C 1.760 176.522 174.700 0.104 0.000 1.059 196 T CA 1.044 63.233 62.100 0.149 0.000 1.137 196 T CB -0.167 68.805 68.868 0.172 0.000 0.879 196 T HN 0.472 nan 8.240 nan 0.000 0.467 197 E N 1.832 122.057 120.200 0.042 0.000 2.012 197 E HA -0.242 4.108 4.350 -0.001 0.000 0.197 197 E C 2.478 179.066 176.600 -0.020 0.000 1.007 197 E CA 1.293 57.686 56.400 -0.011 0.000 0.816 197 E CB -0.194 29.559 29.700 0.090 0.000 0.762 197 E HN 0.553 nan 8.360 nan 0.000 0.451 198 R N 0.336 120.853 120.500 0.028 0.000 2.170 198 R HA -0.156 4.184 4.340 -0.001 0.000 0.242 198 R C 2.235 178.535 176.300 0.000 0.000 1.145 198 R CA 1.222 57.335 56.100 0.022 0.000 0.984 198 R CB -0.272 30.048 30.300 0.034 0.000 0.869 198 R HN 0.300 nan 8.270 nan 0.000 0.455 199 L N 1.080 122.317 121.223 0.024 0.000 2.179 199 L HA -0.034 4.305 4.340 -0.001 0.000 0.208 199 L C 2.011 178.836 176.870 -0.074 0.000 1.096 199 L CA 1.235 56.117 54.840 0.071 0.000 0.779 199 L CB -0.600 41.583 42.059 0.206 0.000 0.922 199 L HN 0.428 nan 8.230 nan 0.000 0.443 200 L N -0.386 120.626 121.223 -0.353 0.000 2.049 200 L HA -0.174 4.165 4.340 -0.001 0.000 0.203 200 L C 2.589 179.177 176.870 -0.470 0.000 1.074 200 L CA 1.047 55.351 54.840 -0.893 0.000 0.749 200 L CB -0.239 41.203 42.059 -1.029 0.000 0.907 200 L HN 0.099 nan 8.230 nan 0.000 0.439 201 K N -0.285 119.962 120.400 -0.255 0.000 2.034 201 K HA -0.330 3.989 4.320 -0.001 0.000 0.214 201 K C 2.060 178.601 176.600 -0.098 0.000 1.051 201 K CA 2.352 58.582 56.287 -0.095 0.000 0.931 201 K CB -0.374 32.139 32.500 0.022 0.000 0.715 201 K HN 0.446 nan 8.250 nan 0.000 0.446 202 Q N 0.648 120.404 119.800 -0.073 0.000 1.967 202 Q HA -0.256 4.084 4.340 -0.001 0.000 0.210 202 Q C 2.050 178.040 176.000 -0.017 0.000 1.005 202 Q CA 2.367 58.155 55.803 -0.026 0.000 0.862 202 Q CB -0.358 28.380 28.738 0.001 0.000 0.939 202 Q HN 0.364 nan 8.270 nan 0.000 0.417 203 A N -0.267 122.526 122.820 -0.045 0.000 2.084 203 A HA -0.171 4.148 4.320 -0.001 0.000 0.221 203 A C 2.196 179.792 177.584 0.020 0.000 1.161 203 A CA 1.691 53.754 52.037 0.044 0.000 0.653 203 A CB -0.692 18.249 19.000 -0.098 0.000 0.802 203 A HN 0.368 nan 8.150 nan 0.000 0.457 204 V N 0.096 119.917 119.914 -0.154 0.000 2.379 204 V HA -0.146 3.974 4.120 -0.001 0.000 0.245 204 V C 2.474 178.317 176.094 -0.419 0.000 1.044 204 V CA 1.950 64.072 62.300 -0.297 0.000 1.036 204 V CB -0.523 31.118 31.823 -0.302 0.000 0.664 204 V HN 0.575 nan 8.190 nan 0.000 0.453 205 E N 0.046 120.124 120.200 -0.203 0.000 2.107 205 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 205 E C 1.935 178.520 176.600 -0.024 0.000 0.982 205 E CA 0.686 57.035 56.400 -0.085 0.000 0.809 205 E CB -0.366 29.334 29.700 0.000 0.000 0.756 205 E HN 0.637 nan 8.360 nan 0.000 0.459 206 E N 0.394 120.594 120.200 0.000 0.000 2.515 206 E HA -0.036 4.313 4.350 -0.001 0.000 0.201 206 E C 1.029 177.541 176.600 -0.146 0.000 1.071 206 E CA 0.723 57.116 56.400 -0.013 0.000 0.880 206 E CB -0.244 29.556 29.700 0.167 0.000 0.828 206 E HN 0.385 nan 8.360 nan 0.000 0.540 207 G N 1.041 109.790 108.800 -0.085 0.000 2.179 207 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.257 207 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.257 207 G C 0.560 175.409 174.900 -0.084 0.000 1.010 207 G CA 0.650 45.719 45.100 -0.052 0.000 0.736 207 G HN 0.325 nan 8.290 nan 0.000 0.513 208 Y N -0.562 119.710 120.300 -0.046 0.000 2.200 208 Y HA 0.063 4.613 4.550 -0.000 0.000 0.290 208 Y C 2.858 178.745 175.900 -0.022 0.000 1.137 208 Y CA 1.734 59.819 58.100 -0.025 0.000 1.163 208 Y CB -0.382 38.063 38.460 -0.024 0.000 0.988 208 Y HN 0.386 nan 8.280 nan 0.000 0.518 209 L N 0.291 121.576 121.223 0.103 0.000 2.079 209 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 209 L C 1.787 178.691 176.870 0.057 0.000 1.081 209 L CA 1.773 56.641 54.840 0.047 0.000 0.752 209 L CB -0.270 41.776 42.059 -0.022 0.000 0.896 209 L HN 0.282 nan 8.230 nan 0.000 0.433 210 E N -0.670 119.566 120.200 0.060 0.000 2.482 210 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 210 E C 1.652 178.273 176.600 0.035 0.000 1.047 210 E CA 0.185 56.618 56.400 0.055 0.000 0.869 210 E CB 0.008 29.749 29.700 0.068 0.000 0.836 210 E HN 0.453 nan 8.360 nan 0.000 0.520 211 R N 1.121 121.647 120.500 0.042 0.000 2.359 211 R HA 0.062 4.402 4.340 -0.001 0.000 0.231 211 R C -0.198 176.137 176.300 0.058 0.000 0.913 211 R CA 0.307 56.428 56.100 0.036 0.000 1.075 211 R CB 0.458 30.780 30.300 0.036 0.000 1.087 211 R HN -0.072 nan 8.270 nan 0.000 0.515 212 T N -0.053 114.540 114.554 0.064 0.000 2.918 212 T HA 0.184 4.534 4.350 -0.001 0.000 0.286 212 T C 0.012 174.751 174.700 0.065 0.000 1.026 212 T CA -0.638 61.500 62.100 0.064 0.000 1.031 212 T CB 1.771 70.677 68.868 0.064 0.000 1.046 212 T HN 0.197 nan 8.240 nan 0.000 0.479 213 T N -0.123 114.467 114.554 0.059 0.000 2.856 213 T HA 0.295 4.644 4.350 -0.001 0.000 0.306 213 T C 1.785 176.551 174.700 0.109 0.000 1.062 213 T CA -0.047 62.091 62.100 0.063 0.000 1.083 213 T CB 0.519 69.417 68.868 0.050 0.000 0.984 213 T HN 0.633 nan 8.240 nan 0.000 0.542 214 G N 2.207 111.085 108.800 0.130 0.000 2.545 214 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.217 214 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.217 214 G C -0.918 174.123 174.900 0.235 0.000 1.218 214 G CA 0.841 46.110 45.100 0.280 0.000 0.787 214 G HN 0.662 nan 8.290 nan 0.000 0.571 215 P HA -0.163 nan 4.420 nan 0.000 0.212 215 P C 1.844 179.163 177.300 0.031 0.000 1.174 215 P CA 1.572 64.716 63.100 0.073 0.000 0.934 215 P CB -0.163 31.570 31.700 0.054 0.000 0.791 216 R N -0.920 119.598 120.500 0.031 0.000 2.191 216 R HA -0.197 4.143 4.340 -0.001 0.000 0.248 216 R C 2.279 178.570 176.300 -0.016 0.000 1.127 216 R CA 1.679 57.785 56.100 0.009 0.000 0.943 216 R CB -1.756 28.558 30.300 0.023 0.000 0.891 216 R HN 0.154 nan 8.270 nan 0.000 0.439 217 L N 0.243 121.466 121.223 0.001 0.000 2.046 217 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 217 L C 2.405 179.182 176.870 -0.155 0.000 1.077 217 L CA 1.742 56.551 54.840 -0.052 0.000 0.747 217 L CB -1.065 40.990 42.059 -0.008 0.000 0.896 217 L HN 0.306 nan 8.230 nan 0.000 0.432 218 R N -0.387 120.003 120.500 -0.183 0.000 2.115 218 R HA -0.165 4.175 4.340 -0.001 0.000 0.230 218 R C 2.189 178.263 176.300 -0.376 0.000 1.111 218 R CA 1.084 56.956 56.100 -0.381 0.000 0.976 218 R CB 0.022 30.153 30.300 -0.283 0.000 0.870 218 R HN 0.457 nan 8.270 nan 0.000 0.445 219 Q N 0.221 119.899 119.800 -0.202 0.000 2.020 219 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 219 Q C 1.717 177.622 176.000 -0.160 0.000 0.982 219 Q CA 1.416 57.124 55.803 -0.159 0.000 0.838 219 Q CB 0.080 28.768 28.738 -0.084 0.000 0.899 219 Q HN 0.244 nan 8.270 nan 0.000 0.423 220 E N 0.442 120.563 120.200 -0.132 0.000 2.118 220 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 220 E C 1.964 178.482 176.600 -0.136 0.000 0.992 220 E CA 0.626 56.954 56.400 -0.120 0.000 0.804 220 E CB -0.205 29.439 29.700 -0.092 0.000 0.741 220 E HN 0.231 nan 8.360 nan 0.000 0.458 221 L N 1.376 122.493 121.223 -0.177 0.000 2.027 221 L HA -0.141 4.198 4.340 -0.001 0.000 0.206 221 L C 2.008 178.788 176.870 -0.149 0.000 1.074 221 L CA 1.749 56.501 54.840 -0.146 0.000 0.745 221 L CB -0.707 41.243 42.059 -0.182 0.000 0.898 221 L HN 0.077 nan 8.230 nan 0.000 0.433 222 E N -0.939 119.099 120.200 -0.269 0.000 2.160 222 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 222 E C 2.130 178.680 176.600 -0.085 0.000 0.991 222 E CA 1.225 57.527 56.400 -0.163 0.000 0.810 222 E CB 0.027 29.608 29.700 -0.199 0.000 0.742 222 E HN 0.438 nan 8.360 nan 0.000 0.466 223 K N 0.306 120.643 120.400 -0.104 0.000 2.031 223 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 223 K C 2.119 178.657 176.600 -0.103 0.000 1.049 223 K CA 0.856 57.087 56.287 -0.095 0.000 0.939 223 K CB -0.055 32.380 32.500 -0.108 0.000 0.717 223 K HN 0.094 nan 8.250 nan 0.000 0.438 224 I N 1.426 121.931 120.570 -0.108 0.000 2.194 224 I HA -0.331 3.838 4.170 -0.001 0.000 0.246 224 I C 2.098 178.170 176.117 -0.075 0.000 1.093 224 I CA 1.397 62.636 61.300 -0.103 0.000 1.355 224 I CB -0.280 37.676 38.000 -0.073 0.000 1.046 224 I HN 0.162 nan 8.210 nan 0.000 0.413 225 L N -0.159 121.046 121.223 -0.030 0.000 2.179 225 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 225 L C 2.305 179.175 176.870 0.000 0.000 1.096 225 L CA 1.100 55.950 54.840 0.016 0.000 0.779 225 L CB -0.553 41.566 42.059 0.102 0.000 0.922 225 L HN 0.229 nan 8.230 nan 0.000 0.443 226 E N -0.110 120.079 120.200 -0.018 0.000 2.268 226 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 226 E C 0.954 177.525 176.600 -0.049 0.000 0.995 226 E CA 0.361 56.748 56.400 -0.021 0.000 0.836 226 E CB 0.217 29.901 29.700 -0.027 0.000 0.763 226 E HN 0.328 nan 8.360 nan 0.000 0.491 227 E N 0.675 120.826 120.200 -0.081 0.000 3.655 227 E HA 0.014 4.364 4.350 -0.001 0.000 0.280 227 E C 0.996 177.526 176.600 -0.116 0.000 1.425 227 E CA 0.121 56.454 56.400 -0.112 0.000 1.341 227 E CB 0.470 30.079 29.700 -0.152 0.000 1.349 227 E HN -0.191 nan 8.360 nan 0.000 0.775 228 K N -0.475 119.844 120.400 -0.135 0.000 2.044 228 K HA 0.037 4.356 4.320 -0.001 0.000 0.204 228 K C 0.131 176.650 176.600 -0.134 0.000 1.049 228 K CA 0.703 56.917 56.287 -0.122 0.000 0.945 228 K CB 0.146 32.571 32.500 -0.125 0.000 0.724 228 K HN 0.320 nan 8.250 nan 0.000 0.440 229 N N 0.434 119.041 118.700 -0.156 0.000 2.790 229 N HA 0.159 4.899 4.740 -0.001 0.000 0.256 229 N C -2.508 172.854 175.510 -0.246 0.000 1.409 229 N CA -1.379 51.563 53.050 -0.181 0.000 0.799 229 N CB 1.691 40.102 38.487 -0.126 0.000 1.170 229 N HN -0.035 nan 8.380 nan 0.000 0.507 230 P HA -0.116 nan 4.420 nan 0.000 0.215 230 P C 1.795 178.789 177.300 -0.509 0.000 1.153 230 P CA 0.535 63.344 63.100 -0.485 0.000 0.853 230 P CB 0.783 31.988 31.700 -0.825 0.000 0.788 231 L N -0.209 120.628 121.223 -0.644 0.000 1.989 231 L HA -0.235 4.105 4.340 -0.001 0.000 0.211 231 L C 2.493 179.289 176.870 -0.124 0.000 1.071 231 L CA 1.967 56.626 54.840 -0.302 0.000 0.749 231 L CB -0.464 41.487 42.059 -0.179 0.000 0.890 231 L HN -0.059 nan 8.230 nan 0.000 0.431 232 K N -0.950 119.371 120.400 -0.131 0.000 2.097 232 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 232 K C 2.099 178.655 176.600 -0.072 0.000 1.050 232 K CA 1.521 57.761 56.287 -0.078 0.000 0.938 232 K CB 0.073 32.531 32.500 -0.070 0.000 0.718 232 K HN 0.210 nan 8.250 nan 0.000 0.442 233 S N 1.070 116.714 115.700 -0.094 0.000 2.351 233 S HA -0.132 4.338 4.470 -0.001 0.000 0.220 233 S C 1.861 176.439 174.600 -0.036 0.000 1.035 233 S CA 1.558 59.721 58.200 -0.061 0.000 1.031 233 S CB -0.261 62.889 63.200 -0.084 0.000 0.928 233 S HN 0.275 nan 8.310 nan 0.000 0.433 234 I N 1.196 121.745 120.570 -0.034 0.000 2.118 234 I HA -0.264 3.905 4.170 -0.001 0.000 0.241 234 I C 2.669 178.697 176.117 -0.148 0.000 1.070 234 I CA 1.406 62.703 61.300 -0.004 0.000 1.327 234 I CB -0.368 37.689 38.000 0.096 0.000 1.034 234 I HN 0.199 nan 8.210 nan 0.000 0.405 235 R N 0.162 120.581 120.500 -0.135 0.000 2.117 235 R HA -0.166 4.173 4.340 -0.001 0.000 0.243 235 R C 1.597 177.788 176.300 -0.181 0.000 1.143 235 R CA 0.845 56.841 56.100 -0.174 0.000 0.968 235 R CB -0.377 29.902 30.300 -0.035 0.000 0.863 235 R HN 0.253 nan 8.270 nan 0.000 0.444 239 Q N -0.224 119.420 119.800 -0.261 0.000 2.133 239 Q HA -0.184 4.156 4.340 -0.001 0.000 0.208 239 Q C 1.261 177.102 176.000 -0.264 0.000 0.991 239 Q CA 2.033 57.641 55.803 -0.325 0.000 0.867 239 Q CB -0.381 28.014 28.738 -0.571 0.000 0.911 239 Q HN 0.673 nan 8.270 nan 0.000 0.417 240 F N 0.529 120.456 119.950 -0.039 0.000 2.811 240 F HA 0.047 4.573 4.527 -0.001 0.000 0.301 240 F C 0.304 176.076 175.800 -0.047 0.000 1.151 240 F CA 0.502 58.467 58.000 -0.058 0.000 1.412 240 F CB -0.229 38.717 39.000 -0.090 0.000 1.113 240 F HN 0.050 nan 8.300 nan 0.000 0.579 241 D N -0.319 120.146 120.400 0.109 0.000 2.746 241 D HA -0.171 4.469 4.640 -0.001 0.000 0.236 241 D C 1.089 177.490 176.300 0.168 0.000 1.129 241 D CA 0.830 54.911 54.000 0.135 0.000 0.691 241 D CB -0.960 39.936 40.800 0.160 0.000 1.077 241 D HN 0.239 nan 8.370 nan 0.000 0.432 242 V N -2.207 117.767 119.914 0.100 0.000 3.307 242 V HA 0.087 4.207 4.120 -0.001 0.000 0.253 242 V C 2.251 178.361 176.094 0.026 0.000 1.149 242 V CA 0.678 63.013 62.300 0.058 0.000 1.112 242 V CB -0.272 31.562 31.823 0.019 0.000 0.777 242 V HN 0.362 nan 8.190 nan 0.000 0.464 243 I N 1.255 121.823 120.570 -0.004 0.000 2.113 243 I HA -0.186 3.983 4.170 -0.001 0.000 0.238 243 I C 2.599 178.650 176.117 -0.110 0.000 1.070 243 I CA 1.951 63.194 61.300 -0.094 0.000 1.332 243 I CB -1.176 36.736 38.000 -0.148 0.000 1.044 243 I HN 0.324 nan 8.210 nan 0.000 0.402 244 K N -0.063 120.301 120.400 -0.061 0.000 2.442 244 K HA -0.144 4.176 4.320 -0.001 0.000 0.199 244 K C 1.614 178.084 176.600 -0.216 0.000 1.044 244 K CA 0.863 57.063 56.287 -0.146 0.000 0.941 244 K CB -0.170 32.266 32.500 -0.107 0.000 0.759 244 K HN 0.501 nan 8.250 nan 0.000 0.472 245 H N -0.881 118.131 119.070 -0.097 0.000 2.652 245 H HA 0.172 4.728 4.556 -0.001 0.000 0.274 245 H C 1.446 176.696 175.328 -0.130 0.000 1.021 245 H CA 0.293 56.291 56.048 -0.084 0.000 1.187 245 H CB 0.645 30.374 29.762 -0.055 0.000 1.505 245 H HN 0.102 nan 8.280 nan 0.000 0.530 246 L N -0.822 120.293 121.223 -0.180 0.000 2.362 246 L HA 0.161 4.501 4.340 -0.001 0.000 0.204 246 L C -0.142 176.466 176.870 -0.436 0.000 1.060 246 L CA 0.542 55.129 54.840 -0.421 0.000 0.827 246 L CB 0.369 41.896 42.059 -0.886 0.000 1.027 246 L HN -0.026 nan 8.230 nan 0.000 0.474 247 F N -0.492 119.518 119.950 0.100 0.000 2.434 247 F HA 0.357 4.884 4.527 -0.001 0.000 0.367 247 F C -1.760 174.038 175.800 -0.003 0.000 1.093 247 F CA -2.074 55.990 58.000 0.107 0.000 1.085 247 F CB 0.631 39.687 39.000 0.094 0.000 1.322 247 F HN -0.259 nan 8.300 nan 0.000 0.452 248 P HA -0.252 nan 4.420 nan 0.000 0.216 248 P C 0.862 178.006 177.300 -0.260 0.000 1.167 248 P CA 1.806 64.861 63.100 -0.076 0.000 0.933 248 P CB 0.224 31.909 31.700 -0.024 0.000 0.793 249 K N -1.686 118.557 120.400 -0.262 0.000 2.551 249 K HA 0.117 4.436 4.320 -0.001 0.000 0.204 249 K C 0.384 176.632 176.600 -0.586 0.000 1.033 249 K CA 0.205 56.160 56.287 -0.553 0.000 1.187 249 K CB -0.631 31.501 32.500 -0.615 0.000 0.900 249 K HN 0.030 nan 8.250 nan 0.000 0.499 250 T N 0.400 114.732 114.554 -0.371 0.000 2.743 250 T HA 0.301 4.651 4.350 -0.001 0.000 0.292 250 T C -1.264 173.197 174.700 -0.397 0.000 0.972 250 T CA -0.553 61.429 62.100 -0.197 0.000 0.967 250 T CB 0.144 68.998 68.868 -0.023 0.000 0.926 250 T HN 0.047 nan 8.240 nan 0.000 0.459 251 Y N 4.049 124.384 120.300 0.058 0.000 2.334 251 Y HA 0.330 4.880 4.550 -0.001 0.000 0.336 251 Y C -0.220 175.730 175.900 0.083 0.000 0.960 251 Y CA -1.265 56.870 58.100 0.059 0.000 1.164 251 Y CB 0.766 39.250 38.460 0.040 0.000 1.155 251 Y HN 0.634 nan 8.280 nan 0.000 0.478 252 Y N 4.428 124.795 120.300 0.111 0.000 2.576 252 Y HA 0.100 4.649 4.550 -0.001 0.000 0.348 252 Y C 0.946 176.908 175.900 0.105 0.000 1.212 252 Y CA -0.597 57.559 58.100 0.093 0.000 1.683 252 Y CB -0.355 38.146 38.460 0.069 0.000 1.484 252 Y HN 0.670 nan 8.280 nan 0.000 0.477 253 T N 2.264 116.755 114.554 -0.106 0.000 2.874 253 T HA 0.291 4.640 4.350 -0.001 0.000 0.281 253 T C -1.578 173.016 174.700 -0.177 0.000 0.994 253 T CA -2.004 60.055 62.100 -0.068 0.000 1.015 253 T CB 1.537 70.396 68.868 -0.015 0.000 1.028 253 T HN 0.289 nan 8.240 nan 0.000 0.523 254 P HA 0.074 nan 4.420 nan 0.000 0.225 254 P C 0.471 177.719 177.300 -0.087 0.000 1.148 254 P CA 0.527 63.589 63.100 -0.064 0.000 0.779 254 P CB 0.056 31.747 31.700 -0.015 0.000 0.780 258 E N 1.648 121.805 120.200 -0.071 0.000 2.058 258 E HA -0.096 4.254 4.350 -0.001 0.000 0.194 258 E C 0.846 177.399 176.600 -0.078 0.000 0.997 258 E CA 0.974 57.343 56.400 -0.051 0.000 0.801 258 E CB 0.125 29.794 29.700 -0.053 0.000 0.746 258 E HN 0.424 nan 8.360 nan 0.000 0.450 262 N N 1.312 120.016 118.700 0.007 0.000 2.354 262 N HA -0.005 4.734 4.740 -0.001 0.000 0.179 262 N C 1.829 177.312 175.510 -0.045 0.000 1.021 262 N CA 0.944 53.982 53.050 -0.019 0.000 0.887 262 N CB 0.160 38.615 38.487 -0.053 0.000 0.974 262 N HN 0.095 nan 8.380 nan 0.000 0.437 263 L N 0.551 121.707 121.223 -0.113 0.000 2.012 263 L HA -0.077 4.263 4.340 -0.001 0.000 0.210 263 L C 1.471 178.205 176.870 -0.227 0.000 1.073 263 L CA 1.733 56.431 54.840 -0.237 0.000 0.748 263 L CB -0.577 41.230 42.059 -0.421 0.000 0.891 263 L HN 0.096 nan 8.230 nan 0.000 0.431 264 F N -0.861 119.075 119.950 -0.024 0.000 2.512 264 F HA 0.039 4.565 4.527 -0.000 0.000 0.296 264 F C 2.554 178.364 175.800 0.016 0.000 1.110 264 F CA 0.700 58.697 58.000 -0.006 0.000 1.446 264 F CB -0.122 38.872 39.000 -0.010 0.000 1.092 264 F HN 0.071 nan 8.300 nan 0.000 0.554 265 R N 0.368 120.969 120.500 0.169 0.000 2.193 265 R HA -0.052 4.287 4.340 -0.001 0.000 0.213 265 R C 1.330 177.698 176.300 0.113 0.000 1.055 265 R CA 1.262 57.434 56.100 0.119 0.000 0.995 265 R CB -0.103 30.240 30.300 0.072 0.000 0.893 265 R HN 0.186 nan 8.270 nan 0.000 0.459 266 N N -0.006 118.755 118.700 0.102 0.000 2.294 266 N HA 0.061 4.800 4.740 -0.001 0.000 0.186 266 N C 1.601 177.237 175.510 0.211 0.000 1.107 266 N CA 0.182 53.315 53.050 0.138 0.000 0.884 266 N CB 0.370 38.896 38.487 0.065 0.000 1.030 266 N HN 0.175 nan 8.380 nan 0.000 0.482 267 I N 2.141 122.795 120.570 0.141 0.000 2.194 267 I HA -0.216 3.954 4.170 -0.001 0.000 0.246 267 I C -0.773 175.449 176.117 0.175 0.000 1.093 267 I CA 1.564 62.945 61.300 0.134 0.000 1.355 267 I CB -1.090 36.963 38.000 0.089 0.000 1.046 267 I HN 0.036 nan 8.210 nan 0.000 0.413 268 P HA -0.226 nan 4.420 nan 0.000 0.215 268 P C 1.337 178.750 177.300 0.189 0.000 1.157 268 P CA 1.538 64.733 63.100 0.159 0.000 0.868 268 P CB -0.181 31.611 31.700 0.152 0.000 0.788 269 W N -0.166 121.179 121.300 0.075 0.000 2.402 269 W HA -0.149 4.511 4.660 -0.001 0.000 0.286 269 W C 1.833 178.422 176.519 0.117 0.000 1.221 269 W CA 1.017 58.411 57.345 0.081 0.000 1.257 269 W CB -0.650 28.866 29.460 0.092 0.000 1.120 269 W HN -0.307 nan 8.180 nan 0.000 0.551 270 V N 0.856 121.037 119.914 0.444 0.000 2.261 270 V HA -0.316 3.804 4.120 -0.001 0.000 0.246 270 V C 2.109 178.269 176.094 0.110 0.000 1.047 270 V CA 2.449 64.972 62.300 0.372 0.000 1.015 270 V CB -0.990 31.051 31.823 0.363 0.000 0.642 270 V HN 0.149 nan 8.190 nan 0.000 0.446 271 E N -0.193 120.056 120.200 0.081 0.000 2.118 271 E HA -0.269 4.080 4.350 -0.001 0.000 0.195 271 E C 2.197 178.749 176.600 -0.079 0.000 0.992 271 E CA 1.569 57.980 56.400 0.019 0.000 0.804 271 E CB -0.138 29.582 29.700 0.035 0.000 0.741 271 E HN 0.674 nan 8.360 nan 0.000 0.458 272 E N -0.133 119.978 120.200 -0.147 0.000 2.265 272 E HA -0.144 4.205 4.350 -0.001 0.000 0.196 272 E C 1.155 177.514 176.600 -0.401 0.000 0.996 272 E CA 0.959 57.214 56.400 -0.242 0.000 0.832 272 E CB 0.021 29.573 29.700 -0.247 0.000 0.756 272 E HN 0.235 nan 8.360 nan 0.000 0.491 273 N N -1.801 116.555 118.700 -0.573 0.000 2.317 273 N HA 0.120 4.860 4.740 -0.001 0.000 0.199 273 N C 0.392 175.353 175.510 -0.915 0.000 1.145 273 N CA 0.110 52.635 53.050 -0.875 0.000 0.882 273 N CB 0.597 38.201 38.487 -1.471 0.000 1.113 273 N HN -0.014 nan 8.380 nan 0.000 0.486 274 F N -0.536 119.300 119.950 -0.190 0.000 2.834 274 F HA 0.498 5.025 4.527 -0.001 0.000 0.332 274 F C 1.187 176.948 175.800 -0.066 0.000 1.056 274 F CA 0.289 58.232 58.000 -0.096 0.000 1.178 274 F CB 0.945 39.919 39.000 -0.044 0.000 1.037 274 F HN -0.018 nan 8.300 nan 0.000 0.580 275 G N 0.478 109.318 108.800 0.067 0.000 2.362 275 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.517 275 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.517 275 G C -0.795 174.128 174.900 0.038 0.000 1.256 275 G CA -0.983 44.137 45.100 0.033 0.000 1.027 275 G HN 0.046 nan 8.290 nan 0.000 0.491 276 E N -1.294 118.918 120.200 0.020 0.000 2.458 276 E HA 0.347 4.697 4.350 -0.001 0.000 0.264 276 E C -0.347 176.262 176.600 0.016 0.000 1.097 276 E CA 0.293 56.702 56.400 0.015 0.000 0.973 276 E CB 0.742 30.445 29.700 0.005 0.000 0.963 276 E HN 0.562 nan 8.360 nan 0.000 0.451 277 V N 4.191 124.114 119.914 0.015 0.000 2.419 277 V HA 0.018 4.138 4.120 -0.001 0.000 0.287 277 V C -0.305 175.789 176.094 0.001 0.000 1.017 277 V CA -0.751 61.550 62.300 0.002 0.000 0.844 277 V CB 1.583 33.415 31.823 0.015 0.000 1.011 277 V HN 0.670 nan 8.190 nan 0.000 0.429 278 D N 5.006 125.393 120.400 -0.022 0.000 2.346 278 D HA 0.069 4.709 4.640 -0.001 0.000 0.267 278 D C 1.307 177.646 176.300 0.064 0.000 1.320 278 D CA -0.061 53.950 54.000 0.018 0.000 0.951 278 D CB 0.749 41.516 40.800 -0.054 0.000 1.079 278 D HN 0.491 nan 8.370 nan 0.000 0.509 279 R N 2.978 123.534 120.500 0.094 0.000 2.092 279 R HA -0.148 4.192 4.340 -0.001 0.000 0.231 279 R C 1.938 178.315 176.300 0.129 0.000 1.119 279 R CA 0.497 56.645 56.100 0.081 0.000 0.970 279 R CB -0.374 30.015 30.300 0.148 0.000 0.864 279 R HN 0.444 nan 8.270 nan 0.000 0.440 280 F N 1.391 121.373 119.950 0.053 0.000 2.120 280 F HA -0.257 4.270 4.527 -0.001 0.000 0.300 280 F C 1.772 177.578 175.800 0.010 0.000 1.095 280 F CA 1.127 59.157 58.000 0.050 0.000 1.249 280 F CB -0.533 38.542 39.000 0.125 0.000 0.995 280 F HN -0.103 nan 8.300 nan 0.000 0.480 281 Y N 0.060 120.243 120.300 -0.195 0.000 2.184 281 Y HA 0.003 4.552 4.550 -0.001 0.000 0.290 281 Y C 2.697 178.380 175.900 -0.362 0.000 1.129 281 Y CA 1.499 59.411 58.100 -0.313 0.000 1.144 281 Y CB -1.308 37.040 38.460 -0.186 0.000 0.995 281 Y HN 0.094 nan 8.280 nan 0.000 0.513 282 A N -0.749 121.939 122.820 -0.220 0.000 2.024 282 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 282 A C 2.340 179.654 177.584 -0.450 0.000 1.164 282 A CA 1.980 53.776 52.037 -0.402 0.000 0.643 282 A CB -1.127 17.660 19.000 -0.356 0.000 0.806 282 A HN 0.282 nan 8.150 nan 0.000 0.451 283 V N -0.424 119.236 119.914 -0.424 0.000 2.488 283 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 283 V C 2.467 178.168 176.094 -0.656 0.000 1.046 283 V CA 1.564 63.510 62.300 -0.590 0.000 1.053 283 V CB -0.583 30.937 31.823 -0.506 0.000 0.679 283 V HN 0.564 nan 8.190 nan 0.000 0.458 284 L N -0.984 119.909 121.223 -0.550 0.000 2.056 284 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 284 L C 2.513 179.172 176.870 -0.351 0.000 1.078 284 L CA 1.614 56.139 54.840 -0.525 0.000 0.749 284 L CB -0.815 40.789 42.059 -0.759 0.000 0.901 284 L HN 0.428 nan 8.230 nan 0.000 0.433 285 H N -0.663 118.114 119.070 -0.487 0.000 2.252 285 H HA -0.229 4.327 4.556 -0.001 0.000 0.292 285 H C 2.305 177.273 175.328 -0.600 0.000 1.082 285 H CA 2.017 57.749 56.048 -0.527 0.000 1.229 285 H CB -0.091 29.270 29.762 -0.668 0.000 1.353 285 H HN 0.127 nan 8.280 nan 0.000 0.488 286 V N 0.822 120.438 119.914 -0.496 0.000 2.407 286 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 286 V C 2.329 178.390 176.094 -0.055 0.000 1.055 286 V CA 1.514 63.608 62.300 -0.342 0.000 1.049 286 V CB -0.668 30.975 31.823 -0.299 0.000 0.662 286 V HN 0.253 nan 8.190 nan 0.000 0.455 287 F N -0.221 119.576 119.950 -0.255 0.000 2.146 287 F HA 0.025 4.551 4.527 -0.001 0.000 0.298 287 F C 1.804 177.472 175.800 -0.221 0.000 1.096 287 F CA 0.927 58.812 58.000 -0.193 0.000 1.275 287 F CB -0.455 38.361 39.000 -0.306 0.000 1.008 287 F HN 0.086 nan 8.300 nan 0.000 0.480 288 L N -0.072 121.037 121.223 -0.191 0.000 2.728 288 L HA 0.122 4.462 4.340 -0.001 0.000 0.235 288 L C 0.307 177.047 176.870 -0.216 0.000 1.197 288 L CA -0.064 54.516 54.840 -0.434 0.000 0.992 288 L CB -0.534 41.148 42.059 -0.628 0.000 1.263 288 L HN -0.042 nan 8.230 nan 0.000 0.484 289 E N 0.861 120.941 120.200 -0.200 0.000 2.392 289 E HA 0.089 4.439 4.350 -0.001 0.000 0.264 289 E C -0.345 176.063 176.600 -0.321 0.000 1.024 289 E CA -0.181 55.908 56.400 -0.517 0.000 0.903 289 E CB 0.366 29.470 29.700 -0.992 0.000 0.963 289 E HN 0.135 nan 8.360 nan 0.000 0.432 290 F N 0.749 120.805 119.950 0.176 0.000 2.803 290 F HA -0.265 4.262 4.527 -0.001 0.000 0.323 290 F C -0.625 175.280 175.800 0.174 0.000 1.033 290 F CA -0.088 57.998 58.000 0.143 0.000 1.066 290 F CB -1.949 37.109 39.000 0.096 0.000 1.283 290 F HN 0.489 nan 8.300 nan 0.000 0.816 291 Y N 0.515 120.903 120.300 0.146 0.000 2.341 291 Y HA 0.378 4.927 4.550 -0.001 0.000 0.338 291 Y C 0.513 176.487 175.900 0.125 0.000 0.965 291 Y CA -1.233 56.946 58.100 0.131 0.000 1.108 291 Y CB 1.207 39.747 38.460 0.133 0.000 1.180 291 Y HN 0.128 nan 8.280 nan 0.000 0.458 292 D N 2.804 123.307 120.400 0.171 0.000 2.443 292 D HA -0.065 4.575 4.640 -0.001 0.000 0.239 292 D C 0.547 176.979 176.300 0.220 0.000 1.136 292 D CA 0.251 54.339 54.000 0.145 0.000 0.879 292 D CB 0.782 41.630 40.800 0.079 0.000 1.195 292 D HN 0.533 nan 8.370 nan 0.000 0.443 293 D N 1.644 122.156 120.400 0.186 0.000 2.191 293 D HA -0.206 4.434 4.640 -0.001 0.000 0.195 293 D C 1.577 178.021 176.300 0.239 0.000 1.003 293 D CA 1.169 55.311 54.000 0.237 0.000 0.867 293 D CB 0.205 41.099 40.800 0.157 0.000 0.926 293 D HN 0.455 nan 8.370 nan 0.000 0.450 294 E N 0.245 120.538 120.200 0.155 0.000 2.046 294 E HA -0.039 4.311 4.350 -0.001 0.000 0.190 294 E C 2.317 178.990 176.600 0.121 0.000 0.982 294 E CA 0.357 56.820 56.400 0.105 0.000 0.800 294 E CB -0.376 29.363 29.700 0.064 0.000 0.756 294 E HN 0.109 nan 8.360 nan 0.000 0.449 295 S N 1.205 117.004 115.700 0.165 0.000 2.365 295 S HA -0.168 4.301 4.470 -0.001 0.000 0.225 295 S C 1.513 176.357 174.600 0.406 0.000 1.039 295 S CA 1.367 59.704 58.200 0.228 0.000 1.033 295 S CB -0.458 62.813 63.200 0.119 0.000 0.887 295 S HN 0.534 nan 8.310 nan 0.000 0.447 296 W N 2.550 124.019 121.300 0.282 0.000 2.379 296 W HA -0.103 4.556 4.660 -0.001 0.000 0.307 296 W C 1.965 178.511 176.519 0.045 0.000 1.200 296 W CA 1.470 58.890 57.345 0.124 0.000 1.297 296 W CB -0.471 29.023 29.460 0.057 0.000 1.140 296 W HN 0.243 nan 8.180 nan 0.000 0.507 297 K N 1.198 121.425 120.400 -0.289 0.000 2.103 297 K HA -0.270 4.050 4.320 -0.001 0.000 0.207 297 K C 2.240 178.615 176.600 -0.375 0.000 1.048 297 K CA 2.403 58.417 56.287 -0.456 0.000 0.930 297 K CB -0.378 32.048 32.500 -0.122 0.000 0.716 297 K HN 0.455 nan 8.250 nan 0.000 0.444 298 E N -0.427 119.648 120.200 -0.208 0.000 2.112 298 E HA -0.107 4.243 4.350 -0.001 0.000 0.190 298 E C 1.838 178.293 176.600 -0.242 0.000 0.979 298 E CA 0.956 57.251 56.400 -0.175 0.000 0.814 298 E CB -0.130 29.520 29.700 -0.083 0.000 0.762 298 E HN 0.059 nan 8.360 nan 0.000 0.460 299 V N 2.130 121.914 119.914 -0.218 0.000 2.548 299 V HA -0.201 3.918 4.120 -0.001 0.000 0.249 299 V C 2.702 178.585 176.094 -0.351 0.000 1.055 299 V CA 2.097 64.273 62.300 -0.207 0.000 1.065 299 V CB -0.590 31.252 31.823 0.032 0.000 0.681 299 V HN 0.387 nan 8.190 nan 0.000 0.462 300 R N -0.072 120.026 120.500 -0.670 0.000 2.148 300 R HA -0.100 4.239 4.340 -0.001 0.000 0.223 300 R C 1.626 177.697 176.300 -0.381 0.000 1.088 300 R CA 1.842 57.498 56.100 -0.739 0.000 0.985 300 R CB -0.395 28.953 30.300 -1.587 0.000 0.880 300 R HN 0.365 nan 8.270 nan 0.000 0.451 301 D N 0.521 120.703 120.400 -0.364 0.000 2.183 301 D HA -0.071 4.569 4.640 -0.001 0.000 0.205 301 D C 1.852 178.039 176.300 -0.187 0.000 0.962 301 D CA 0.782 54.647 54.000 -0.224 0.000 0.849 301 D CB -0.058 40.623 40.800 -0.198 0.000 0.978 301 D HN 0.164 nan 8.370 nan 0.000 0.488 302 R N -0.079 120.240 120.500 -0.302 0.000 2.088 302 R HA -0.135 4.205 4.340 -0.001 0.000 0.232 302 R C 0.870 177.039 176.300 -0.218 0.000 1.136 302 R CA 1.289 57.167 56.100 -0.369 0.000 0.926 302 R CB -0.560 29.297 30.300 -0.738 0.000 0.837 302 R HN 0.184 nan 8.270 nan 0.000 0.429 303 Y N -1.596 118.744 120.300 0.065 0.000 2.421 303 Y HA 0.265 4.814 4.550 -0.001 0.000 0.366 303 Y C 1.088 177.034 175.900 0.077 0.000 1.360 303 Y CA -0.893 57.282 58.100 0.124 0.000 1.663 303 Y CB 0.719 39.334 38.460 0.259 0.000 1.677 303 Y HN -0.079 nan 8.280 nan 0.000 0.584 304 S N 1.021 116.897 115.700 0.294 0.000 2.711 304 S HA 0.221 4.691 4.470 -0.001 0.000 0.247 304 S C -0.547 174.164 174.600 0.185 0.000 1.079 304 S CA -0.384 57.918 58.200 0.171 0.000 1.050 304 S CB -0.334 62.960 63.200 0.156 0.000 0.885 304 S HN 0.229 nan 8.310 nan 0.000 0.498 305 L N 2.382 123.707 121.223 0.169 0.000 2.581 305 L HA 0.052 4.391 4.340 -0.001 0.000 0.299 305 L C 1.146 178.178 176.870 0.270 0.000 1.261 305 L CA 0.957 55.913 54.840 0.195 0.000 0.866 305 L CB -0.447 41.667 42.059 0.092 0.000 1.113 305 L HN 0.325 nan 8.230 nan 0.000 0.514 306 R N 1.802 122.542 120.500 0.400 0.000 2.698 306 R HA -0.045 4.295 4.340 -0.001 0.000 0.266 306 R C 1.285 177.816 176.300 0.385 0.000 1.026 306 R CA -0.044 56.255 56.100 0.331 0.000 1.102 306 R CB 0.404 30.896 30.300 0.321 0.000 0.978 306 R HN 0.435 nan 8.270 nan 0.000 0.436 307 R N 1.791 122.469 120.500 0.297 0.000 2.189 307 R HA -0.090 4.250 4.340 -0.001 0.000 0.223 307 R C 0.854 177.350 176.300 0.327 0.000 1.092 307 R CA 1.341 57.664 56.100 0.371 0.000 0.989 307 R CB 0.111 30.544 30.300 0.220 0.000 0.876 307 R HN 0.658 nan 8.270 nan 0.000 0.457 308 N N 0.301 119.108 118.700 0.178 0.000 2.424 308 N HA -0.112 4.627 4.740 -0.001 0.000 0.178 308 N C 1.723 177.193 175.510 -0.067 0.000 1.060 308 N CA 0.246 53.323 53.050 0.046 0.000 0.901 308 N CB 0.051 38.566 38.487 0.047 0.000 0.979 308 N HN 0.135 nan 8.380 nan 0.000 0.451 309 L N 1.654 122.860 121.223 -0.029 0.000 2.042 309 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 309 L C 2.155 178.732 176.870 -0.488 0.000 1.076 309 L CA 1.216 55.979 54.840 -0.129 0.000 0.749 309 L CB -0.538 41.530 42.059 0.015 0.000 0.893 309 L HN -0.009 nan 8.230 nan 0.000 0.432 310 I N 0.398 120.368 120.570 -1.000 0.000 2.248 310 I HA -0.319 3.850 4.170 -0.001 0.000 0.248 310 I C 2.106 177.864 176.117 -0.597 0.000 1.107 310 I CA 1.546 62.132 61.300 -1.191 0.000 1.373 310 I CB -0.772 35.945 38.000 -2.138 0.000 1.055 310 I HN 0.454 nan 8.210 nan 0.000 0.418 311 N N 0.643 119.102 118.700 -0.402 0.000 2.171 311 N HA -0.141 4.598 4.740 -0.001 0.000 0.184 311 N C 1.692 177.095 175.510 -0.178 0.000 1.021 311 N CA 1.551 54.468 53.050 -0.222 0.000 0.854 311 N CB -0.313 38.096 38.487 -0.130 0.000 0.994 311 N HN 0.555 nan 8.380 nan 0.000 0.426 312 E N 1.171 121.258 120.200 -0.187 0.000 2.058 312 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 312 E C 2.113 178.542 176.600 -0.285 0.000 0.997 312 E CA 0.758 57.064 56.400 -0.157 0.000 0.801 312 E CB -0.228 29.427 29.700 -0.075 0.000 0.746 312 E HN 0.383 nan 8.360 nan 0.000 0.450 313 I N 1.401 121.695 120.570 -0.460 0.000 2.151 313 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 313 I C 2.559 178.483 176.117 -0.320 0.000 1.080 313 I CA 1.163 62.162 61.300 -0.502 0.000 1.339 313 I CB -0.598 37.103 38.000 -0.498 0.000 1.039 313 I HN 0.083 nan 8.210 nan 0.000 0.409 314 R N 0.264 120.617 120.500 -0.246 0.000 2.080 314 R HA -0.243 4.097 4.340 -0.001 0.000 0.236 314 R C 2.230 178.447 176.300 -0.137 0.000 1.137 314 R CA 2.076 58.083 56.100 -0.155 0.000 0.943 314 R CB -1.392 28.836 30.300 -0.120 0.000 0.846 314 R HN 0.502 nan 8.270 nan 0.000 0.431 315 H N 1.433 120.386 119.070 -0.194 0.000 2.255 315 H HA -0.170 4.385 4.556 -0.001 0.000 0.290 315 H C 2.095 177.293 175.328 -0.216 0.000 1.087 315 H CA 3.192 59.153 56.048 -0.146 0.000 1.213 315 H CB -0.131 29.573 29.762 -0.097 0.000 1.349 315 H HN 0.062 nan 8.280 nan 0.000 0.487 316 V N -0.763 118.982 119.914 -0.281 0.000 2.295 316 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 316 V C 2.242 178.011 176.094 -0.541 0.000 1.049 316 V CA 2.296 64.147 62.300 -0.749 0.000 1.024 316 V CB -1.139 29.893 31.823 -1.319 0.000 0.648 316 V HN 0.588 nan 8.190 nan 0.000 0.447 317 E N 0.817 120.752 120.200 -0.443 0.000 2.136 317 E HA -0.330 4.020 4.350 -0.001 0.000 0.202 317 E C 2.208 178.738 176.600 -0.117 0.000 1.019 317 E CA 2.395 58.679 56.400 -0.193 0.000 0.819 317 E CB -0.077 29.566 29.700 -0.095 0.000 0.739 317 E HN 0.744 nan 8.360 nan 0.000 0.458 318 K N -0.643 119.669 120.400 -0.147 0.000 2.128 318 K HA 0.082 4.402 4.320 -0.001 0.000 0.202 318 K C 2.236 178.755 176.600 -0.136 0.000 1.050 318 K CA 0.875 57.093 56.287 -0.115 0.000 0.966 318 K CB 0.205 32.640 32.500 -0.109 0.000 0.759 318 K HN -0.069 nan 8.250 nan 0.000 0.454 319 S N 1.499 117.097 115.700 -0.170 0.000 2.442 319 S HA -0.114 4.356 4.470 -0.001 0.000 0.236 319 S C 2.023 176.618 174.600 -0.007 0.000 1.007 319 S CA 0.921 59.083 58.200 -0.063 0.000 0.965 319 S CB -0.258 62.972 63.200 0.049 0.000 0.773 319 S HN 0.386 nan 8.310 nan 0.000 0.504 320 A N 2.819 125.552 122.820 -0.144 0.000 1.859 320 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 320 A C 0.023 177.492 177.584 -0.192 0.000 1.209 320 A CA 1.871 53.724 52.037 -0.306 0.000 0.639 320 A CB -2.012 16.456 19.000 -0.886 0.000 0.835 320 A HN 0.396 nan 8.150 nan 0.000 0.450 321 P HA -0.106 nan 4.420 nan 0.000 0.216 321 P C 1.685 178.958 177.300 -0.045 0.000 1.150 321 P CA 1.971 65.017 63.100 -0.090 0.000 0.837 321 P CB -0.171 31.487 31.700 -0.069 0.000 0.786 322 A N -0.211 122.592 122.820 -0.028 0.000 1.933 322 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 322 A C 2.164 179.763 177.584 0.026 0.000 1.175 322 A CA 1.176 53.217 52.037 0.007 0.000 0.628 322 A CB -1.626 17.384 19.000 0.018 0.000 0.814 322 A HN 0.136 nan 8.150 nan 0.000 0.444 323 L N -0.168 121.074 121.223 0.031 0.000 2.056 323 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 323 L C 2.350 179.238 176.870 0.029 0.000 1.078 323 L CA 1.726 56.596 54.840 0.050 0.000 0.749 323 L CB -0.780 41.321 42.059 0.069 0.000 0.901 323 L HN 0.449 nan 8.230 nan 0.000 0.433 324 L N -0.134 121.087 121.223 -0.003 0.000 2.042 324 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 324 L C 1.508 178.370 176.870 -0.013 0.000 1.076 324 L CA 0.747 55.580 54.840 -0.012 0.000 0.749 324 L CB -0.528 41.516 42.059 -0.025 0.000 0.893 324 L HN 0.308 nan 8.230 nan 0.000 0.432 328 S N 0.724 116.393 115.700 -0.051 0.000 2.566 328 S HA 0.072 4.542 4.470 -0.001 0.000 0.280 328 S C 0.921 175.488 174.600 -0.055 0.000 1.343 328 S CA 1.378 59.551 58.200 -0.046 0.000 1.036 328 S CB 0.805 63.985 63.200 -0.033 0.000 0.866 328 S HN 0.449 nan 8.310 nan 0.000 0.526 329 E N 0.917 121.084 120.200 -0.055 0.000 4.153 329 E HA -0.287 4.063 4.350 -0.001 0.000 0.376 329 E C 0.358 176.912 176.600 -0.078 0.000 0.598 329 E CA 1.058 57.417 56.400 -0.068 0.000 1.343 329 E CB -1.124 28.530 29.700 -0.077 0.000 1.793 329 E HN 0.901 nan 8.360 nan 0.000 0.392 330 R N 0.053 120.511 120.500 -0.071 0.000 3.211 330 R HA -0.213 4.127 4.340 -0.001 0.000 0.240 330 R C 0.281 176.570 176.300 -0.018 0.000 0.915 330 R CA 0.752 56.818 56.100 -0.057 0.000 0.621 330 R CB -1.841 28.437 30.300 -0.037 0.000 1.008 330 R HN 0.384 nan 8.270 nan 0.000 0.471 331 V N -1.058 118.826 119.914 -0.051 0.000 3.178 331 V HA 0.326 4.446 4.120 -0.001 0.000 0.306 331 V C -1.277 174.862 176.094 0.075 0.000 1.107 331 V CA -1.050 61.178 62.300 -0.120 0.000 1.195 331 V CB 0.259 31.887 31.823 -0.324 0.000 0.993 331 V HN 0.245 nan 8.190 nan 0.000 0.493 332 P HA 0.159 nan 4.420 nan 0.000 0.269 332 P C 0.637 178.002 177.300 0.108 0.000 1.215 332 P CA 0.415 63.571 63.100 0.093 0.000 0.780 332 P CB 1.003 32.767 31.700 0.108 0.000 0.898 333 A N 2.796 125.538 122.820 -0.131 0.000 2.024 333 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 333 A C 2.148 179.701 177.584 -0.052 0.000 1.164 333 A CA 2.117 53.940 52.037 -0.356 0.000 0.643 333 A CB -1.587 17.095 19.000 -0.530 0.000 0.806 333 A HN 0.667 nan 8.150 nan 0.000 0.451 334 S N -1.384 114.338 115.700 0.036 0.000 2.442 334 S HA -0.102 4.368 4.470 -0.001 0.000 0.236 334 S C 1.540 176.185 174.600 0.076 0.000 1.007 334 S CA 1.196 59.413 58.200 0.028 0.000 0.965 334 S CB -0.646 62.552 63.200 -0.005 0.000 0.773 334 S HN 0.414 nan 8.310 nan 0.000 0.504 335 F N 2.176 122.142 119.950 0.026 0.000 2.234 335 F HA 0.053 4.579 4.527 -0.001 0.000 0.296 335 F C 2.481 178.326 175.800 0.075 0.000 1.089 335 F CA 0.828 58.860 58.000 0.053 0.000 1.343 335 F CB -0.327 38.707 39.000 0.057 0.000 1.040 335 F HN 0.138 nan 8.300 nan 0.000 0.498 336 V N -2.496 117.570 119.914 0.254 0.000 2.591 336 V HA -0.240 3.880 4.120 -0.001 0.000 0.249 336 V C 2.105 178.249 176.094 0.082 0.000 1.053 336 V CA 1.197 63.583 62.300 0.143 0.000 1.068 336 V CB -1.812 30.088 31.823 0.128 0.000 0.689 336 V HN 0.383 nan 8.190 nan 0.000 0.462 337 Y N 3.403 123.690 120.300 -0.022 0.000 2.062 337 Y HA -0.196 4.354 4.550 -0.001 0.000 0.276 337 Y C 0.225 176.117 175.900 -0.013 0.000 1.189 337 Y CA 2.996 61.073 58.100 -0.039 0.000 1.130 337 Y CB -1.556 36.875 38.460 -0.048 0.000 0.959 337 Y HN 0.302 nan 8.280 nan 0.000 0.499 338 P HA -0.185 nan 4.420 nan 0.000 0.219 338 P C 1.320 178.690 177.300 0.117 0.000 1.146 338 P CA 1.581 64.769 63.100 0.148 0.000 0.808 338 P CB -0.128 31.653 31.700 0.134 0.000 0.779 339 L N -0.651 120.646 121.223 0.122 0.000 2.240 339 L HA -0.042 4.297 4.340 -0.001 0.000 0.211 339 L C 2.039 179.030 176.870 0.201 0.000 1.106 339 L CA 1.211 56.239 54.840 0.314 0.000 0.793 339 L CB -0.819 41.318 42.059 0.129 0.000 0.927 339 L HN -0.067 nan 8.230 nan 0.000 0.446 340 V N -4.901 114.967 119.914 -0.077 0.000 3.070 340 V HA 0.226 4.346 4.120 -0.001 0.000 0.345 340 V C 1.675 177.596 176.094 -0.288 0.000 1.403 340 V CA -0.372 61.846 62.300 -0.138 0.000 1.155 340 V CB -0.157 31.550 31.823 -0.194 0.000 1.140 340 V HN 0.295 nan 8.190 nan 0.000 0.505 341 K N 2.212 122.395 120.400 -0.362 0.000 2.002 341 K HA 0.041 4.360 4.320 -0.001 0.000 0.209 341 K C 1.415 177.843 176.600 -0.286 0.000 1.048 341 K CA 2.048 58.031 56.287 -0.507 0.000 0.930 341 K CB -0.317 31.951 32.500 -0.387 0.000 0.714 341 K HN 0.628 nan 8.250 nan 0.000 0.438 342 G N 1.585 110.277 108.800 -0.180 0.000 4.683 342 G HA2 0.269 4.229 3.960 -0.001 0.000 0.273 342 G HA3 0.269 4.229 3.960 -0.001 0.000 0.273 342 G C -0.387 174.450 174.900 -0.106 0.000 1.065 342 G CA -0.161 44.871 45.100 -0.114 0.000 0.837 342 G HN 0.216 nan 8.290 nan 0.000 0.526 343 V N -0.791 119.045 119.914 -0.130 0.000 3.133 343 V HA 0.751 4.870 4.120 -0.001 0.000 0.305 343 V C 0.825 176.874 176.094 -0.076 0.000 1.084 343 V CA -0.338 61.899 62.300 -0.104 0.000 1.089 343 V CB 1.128 32.894 31.823 -0.095 0.000 1.073 343 V HN 0.442 nan 8.190 nan 0.000 0.477 344 S N 1.666 117.341 115.700 -0.042 0.000 2.603 344 S HA 0.217 4.686 4.470 -0.001 0.000 0.268 344 S C 0.725 175.289 174.600 -0.060 0.000 1.317 344 S CA 0.102 58.276 58.200 -0.044 0.000 1.012 344 S CB 0.504 63.691 63.200 -0.022 0.000 0.926 344 S HN 0.810 nan 8.310 nan 0.000 0.539 345 N N 1.700 120.358 118.700 -0.070 0.000 2.149 345 N HA -0.084 4.655 4.740 -0.001 0.000 0.188 345 N C 1.416 176.882 175.510 -0.073 0.000 1.019 345 N CA 1.608 54.620 53.050 -0.063 0.000 0.857 345 N CB -0.570 37.909 38.487 -0.013 0.000 0.997 345 N HN 0.724 nan 8.380 nan 0.000 0.426 346 E N -0.376 119.744 120.200 -0.133 0.000 2.070 346 E HA -0.182 4.168 4.350 -0.001 0.000 0.197 346 E C 2.174 178.575 176.600 -0.331 0.000 1.004 346 E CA 1.865 58.084 56.400 -0.303 0.000 0.805 346 E CB -1.003 28.458 29.700 -0.398 0.000 0.744 346 E HN 0.637 nan 8.360 nan 0.000 0.451 347 T N -0.879 113.620 114.554 -0.091 0.000 2.821 347 T HA -0.075 4.275 4.350 -0.001 0.000 0.267 347 T C 1.987 176.794 174.700 0.179 0.000 1.046 347 T CA 0.940 63.137 62.100 0.162 0.000 1.139 347 T CB -0.417 68.567 68.868 0.193 0.000 0.871 347 T HN 0.104 nan 8.240 nan 0.000 0.454 348 I N 0.771 121.432 120.570 0.151 0.000 2.335 348 I HA -0.167 4.003 4.170 -0.001 0.000 0.251 348 I C 2.729 178.975 176.117 0.214 0.000 1.129 348 I CA 0.856 62.298 61.300 0.236 0.000 1.402 348 I CB -0.550 37.467 38.000 0.029 0.000 1.069 348 I HN 0.432 nan 8.210 nan 0.000 0.424 349 C N -0.522 118.830 119.300 0.087 0.000 2.466 349 C HA -0.151 4.308 4.460 -0.001 0.000 0.278 349 C C 2.808 177.816 174.990 0.031 0.000 1.288 349 C CA 0.481 59.514 59.018 0.024 0.000 1.722 349 C CB -1.210 26.473 27.740 -0.096 0.000 2.017 349 C HN 0.525 nan 8.230 nan 0.000 0.488 350 H N 0.238 119.265 119.070 -0.073 0.000 2.319 350 H HA -0.151 4.404 4.556 -0.001 0.000 0.297 350 H C 2.023 177.339 175.328 -0.020 0.000 1.097 350 H CA 1.914 57.934 56.048 -0.046 0.000 1.285 350 H CB -0.818 29.015 29.762 0.119 0.000 1.368 350 H HN 0.529 nan 8.280 nan 0.000 0.495 351 F N 0.307 120.357 119.950 0.167 0.000 2.069 351 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 351 F C 2.847 178.559 175.800 -0.146 0.000 1.113 351 F CA 0.882 58.868 58.000 -0.022 0.000 1.214 351 F CB -0.373 38.505 39.000 -0.202 0.000 0.978 351 F HN 0.077 nan 8.300 nan 0.000 0.474 352 L N -0.498 120.723 121.223 -0.004 0.000 2.450 352 L HA -0.165 4.175 4.340 -0.001 0.000 0.224 352 L C 2.376 179.208 176.870 -0.063 0.000 1.149 352 L CA 0.520 55.296 54.840 -0.108 0.000 0.816 352 L CB -0.658 41.371 42.059 -0.050 0.000 0.932 352 L HN 0.138 nan 8.230 nan 0.000 0.449 353 A N -1.316 121.476 122.820 -0.048 0.000 2.168 353 A HA -0.141 4.179 4.320 -0.001 0.000 0.215 353 A C 1.686 179.127 177.584 -0.238 0.000 1.152 353 A CA 0.949 52.886 52.037 -0.166 0.000 0.716 353 A CB -0.418 18.431 19.000 -0.252 0.000 0.794 353 A HN 0.441 nan 8.150 nan 0.000 0.465 354 Y N -1.423 118.857 120.300 -0.035 0.000 2.497 354 Y HA 0.287 4.836 4.550 -0.000 0.000 0.265 354 Y C 0.333 176.198 175.900 -0.058 0.000 1.111 354 Y CA -0.395 57.687 58.100 -0.030 0.000 1.288 354 Y CB 0.360 38.813 38.460 -0.011 0.000 1.082 354 Y HN 0.124 nan 8.280 nan 0.000 0.536 355 L N -0.832 120.405 121.223 0.024 0.000 2.387 355 L HA 0.551 4.891 4.340 -0.001 0.000 0.266 355 L C 0.022 176.869 176.870 -0.038 0.000 1.059 355 L CA -0.710 54.110 54.840 -0.034 0.000 0.801 355 L CB 1.617 43.601 42.059 -0.126 0.000 1.223 355 L HN -0.148 nan 8.230 nan 0.000 0.456 356 S N -0.842 114.836 115.700 -0.036 0.000 2.556 356 S HA 0.580 5.050 4.470 -0.001 0.000 0.280 356 S C 0.215 174.796 174.600 -0.031 0.000 1.141 356 S CA 0.142 58.324 58.200 -0.031 0.000 0.883 356 S CB 0.867 64.058 63.200 -0.015 0.000 1.103 356 S HN 1.348 nan 8.310 nan 0.000 0.453 357 G N 4.454 113.236 108.800 -0.031 0.000 2.704 357 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.344 357 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.344 357 G C 0.902 175.782 174.900 -0.034 0.000 1.200 357 G CA 1.131 46.215 45.100 -0.028 0.000 0.962 357 G HN 0.837 nan 8.290 nan 0.000 0.552 358 E N 0.654 120.837 120.200 -0.027 0.000 2.021 358 E HA -0.172 4.177 4.350 -0.001 0.000 0.200 358 E C 2.727 179.303 176.600 -0.041 0.000 1.015 358 E CA 1.981 58.363 56.400 -0.031 0.000 0.824 358 E CB -0.308 29.377 29.700 -0.025 0.000 0.762 358 E HN 0.494 nan 8.360 nan 0.000 0.454 359 K N 1.059 121.436 120.400 -0.039 0.000 2.009 359 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 359 K C 2.050 178.626 176.600 -0.039 0.000 1.049 359 K CA 1.546 57.808 56.287 -0.042 0.000 0.929 359 K CB -0.478 32.003 32.500 -0.031 0.000 0.714 359 K HN 0.246 nan 8.250 nan 0.000 0.440 360 E N 0.267 120.435 120.200 -0.053 0.000 2.065 360 E HA -0.240 4.110 4.350 -0.001 0.000 0.201 360 E C 2.088 178.638 176.600 -0.083 0.000 1.016 360 E CA 1.846 58.199 56.400 -0.078 0.000 0.818 360 E CB -0.522 29.118 29.700 -0.100 0.000 0.749 360 E HN 0.353 nan 8.360 nan 0.000 0.453 361 G N 1.787 110.535 108.800 -0.085 0.000 2.513 361 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.219 361 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.219 361 G C 1.633 176.494 174.900 -0.065 0.000 1.160 361 G CA 0.983 46.031 45.100 -0.087 0.000 0.767 361 G HN 0.238 nan 8.290 nan 0.000 0.571 362 L N -0.770 120.411 121.223 -0.069 0.000 2.044 362 L HA 0.065 4.405 4.340 -0.001 0.000 0.205 362 L C 2.604 179.390 176.870 -0.141 0.000 1.075 362 L CA 1.323 56.086 54.840 -0.128 0.000 0.747 362 L CB -1.106 40.818 42.059 -0.226 0.000 0.903 362 L HN 0.284 nan 8.230 nan 0.000 0.435 363 F N 1.353 121.164 119.950 -0.233 0.000 2.154 363 F HA -0.293 4.234 4.527 -0.001 0.000 0.301 363 F C 2.482 178.250 175.800 -0.053 0.000 1.087 363 F CA 1.801 59.705 58.000 -0.159 0.000 1.274 363 F CB -0.058 38.858 39.000 -0.140 0.000 1.009 363 F HN -0.027 nan 8.300 nan 0.000 0.485 364 K N -0.680 119.766 120.400 0.078 0.000 2.057 364 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 364 K C 2.453 179.146 176.600 0.154 0.000 1.050 364 K CA 1.309 57.547 56.287 -0.082 0.000 0.935 364 K CB -0.489 31.616 32.500 -0.658 0.000 0.715 364 K HN 0.218 nan 8.250 nan 0.000 0.439 365 S N -0.172 115.598 115.700 0.117 0.000 2.399 365 S HA -0.138 4.331 4.470 -0.001 0.000 0.231 365 S C 1.769 176.553 174.600 0.307 0.000 1.022 365 S CA 1.025 59.345 58.200 0.200 0.000 0.983 365 S CB -0.193 63.100 63.200 0.155 0.000 0.803 365 S HN 0.363 nan 8.310 nan 0.000 0.480 366 Y N 0.121 120.400 120.300 -0.034 0.000 2.176 366 Y HA -0.032 4.518 4.550 -0.001 0.000 0.291 366 Y C 2.259 178.121 175.900 -0.064 0.000 1.122 366 Y CA 0.391 58.438 58.100 -0.088 0.000 1.128 366 Y CB -0.178 38.154 38.460 -0.212 0.000 1.005 366 Y HN 0.222 nan 8.280 nan 0.000 0.509 367 L N -0.091 121.176 121.223 0.074 0.000 2.051 367 L HA -0.309 4.031 4.340 -0.001 0.000 0.214 367 L C 2.098 179.173 176.870 0.342 0.000 1.076 367 L CA 1.553 56.511 54.840 0.198 0.000 0.758 367 L CB -1.045 41.262 42.059 0.412 0.000 0.890 367 L HN 0.304 nan 8.230 nan 0.000 0.433 368 L N -0.946 120.466 121.223 0.315 0.000 2.217 368 L HA -0.178 4.161 4.340 -0.001 0.000 0.211 368 L C 2.343 179.282 176.870 0.115 0.000 1.107 368 L CA 1.356 56.319 54.840 0.205 0.000 0.783 368 L CB -0.798 41.381 42.059 0.201 0.000 0.919 368 L HN 0.399 nan 8.230 nan 0.000 0.442 369 K N -0.475 119.977 120.400 0.087 0.000 2.361 369 K HA -0.029 4.291 4.320 -0.001 0.000 0.196 369 K C 1.863 178.479 176.600 0.026 0.000 1.039 369 K CA 0.261 56.562 56.287 0.022 0.000 1.001 369 K CB 0.421 32.891 32.500 -0.050 0.000 0.795 369 K HN 0.105 nan 8.250 nan 0.000 0.495 370 I N 1.272 121.877 120.570 0.058 0.000 2.400 370 I HA -0.162 4.007 4.170 -0.001 0.000 0.248 370 I C 2.241 178.432 176.117 0.125 0.000 1.109 370 I CA 1.081 62.439 61.300 0.096 0.000 1.425 370 I CB -0.865 37.171 38.000 0.060 0.000 1.094 370 I HN 0.196 nan 8.210 nan 0.000 0.425 371 K N 1.087 121.584 120.400 0.163 0.000 2.057 371 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 371 K C 0.802 177.453 176.600 0.085 0.000 1.050 371 K CA 0.992 57.385 56.287 0.177 0.000 0.935 371 K CB 0.244 32.878 32.500 0.223 0.000 0.715 371 K HN 0.339 nan 8.250 nan 0.000 0.439 372 N N -0.319 118.413 118.700 0.054 0.000 2.593 372 N HA 0.036 4.776 4.740 -0.001 0.000 0.304 372 N C -0.132 175.397 175.510 0.031 0.000 1.296 372 N CA 0.016 53.082 53.050 0.027 0.000 0.950 372 N CB 0.163 38.654 38.487 0.008 0.000 1.127 372 N HN -0.054 nan 8.380 nan 0.000 0.587 373 T N -0.661 113.902 114.554 0.014 0.000 3.897 373 T HA -0.176 4.173 4.350 -0.001 0.000 0.353 373 T C 0.608 175.318 174.700 0.016 0.000 0.758 373 T CA 1.341 63.444 62.100 0.006 0.000 1.883 373 T CB -0.997 67.869 68.868 -0.003 0.000 1.849 373 T HN 0.553 nan 8.240 nan 0.000 0.791 374 K N -0.069 120.348 120.400 0.028 0.000 2.520 374 K HA 0.299 4.619 4.320 -0.001 0.000 0.206 374 K C 1.989 178.605 176.600 0.027 0.000 1.122 374 K CA 0.004 56.317 56.287 0.043 0.000 1.045 374 K CB 0.262 32.811 32.500 0.082 0.000 0.932 374 K HN 0.529 nan 8.250 nan 0.000 0.571 375 L N -0.817 120.413 121.223 0.013 0.000 2.042 375 L HA 0.054 4.394 4.340 -0.001 0.000 0.210 375 L C 0.466 177.336 176.870 0.001 0.000 1.076 375 L CA 1.161 56.005 54.840 0.006 0.000 0.749 375 L CB -0.652 41.407 42.059 -0.001 0.000 0.893 375 L HN 0.139 nan 8.230 nan 0.000 0.432 376 E N 1.110 121.307 120.200 -0.005 0.000 2.246 376 E HA -0.175 4.175 4.350 -0.001 0.000 0.211 376 E C -0.295 176.301 176.600 -0.008 0.000 1.278 376 E CA 0.541 56.935 56.400 -0.009 0.000 0.694 376 E CB -1.259 28.439 29.700 -0.003 0.000 1.166 376 E HN 0.690 nan 8.360 nan 0.000 0.370 377 K N 1.178 121.572 120.400 -0.010 0.000 2.402 377 K HA 0.192 4.512 4.320 -0.001 0.000 0.265 377 K C 0.866 177.458 176.600 -0.012 0.000 0.978 377 K CA 0.086 56.366 56.287 -0.012 0.000 0.913 377 K CB 0.051 32.543 32.500 -0.012 0.000 0.954 377 K HN 0.478 nan 8.250 nan 0.000 0.511 378 I N 0.565 121.126 120.570 -0.016 0.000 2.877 378 I HA -0.393 3.776 4.170 -0.001 0.000 0.200 378 I C 0.483 176.595 176.117 -0.009 0.000 0.912 378 I CA 1.378 62.668 61.300 -0.017 0.000 2.602 378 I CB -0.175 37.812 38.000 -0.021 0.000 0.704 378 I HN 1.012 nan 8.210 nan 0.000 0.361 379 N N 2.316 121.014 118.700 -0.004 0.000 2.983 379 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 379 N C -0.132 175.391 175.510 0.021 0.000 0.986 379 N CA 0.754 53.809 53.050 0.009 0.000 1.090 379 N CB -1.545 36.944 38.487 0.003 0.000 0.994 379 N HN 1.562 nan 8.380 nan 0.000 0.534 380 G N 1.607 110.420 108.800 0.022 0.000 2.338 380 G HA2 0.487 4.447 3.960 -0.001 0.000 0.298 380 G HA3 0.487 4.447 3.960 -0.001 0.000 0.298 380 G C 0.919 175.861 174.900 0.070 0.000 1.140 380 G CA 0.612 45.732 45.100 0.034 0.000 0.860 380 G HN 0.586 nan 8.290 nan 0.000 0.470 381 E N 0.577 120.817 120.200 0.068 0.000 4.537 381 E HA -0.478 3.872 4.350 -0.001 0.000 0.247 381 E C 0.495 177.170 176.600 0.124 0.000 0.792 381 E CA 2.185 58.636 56.400 0.084 0.000 1.356 381 E CB -1.446 28.312 29.700 0.096 0.000 1.709 381 E HN 0.603 nan 8.360 nan 0.000 0.385 382 Y N 0.478 120.776 120.300 -0.003 0.000 2.262 382 Y HA 0.210 4.759 4.550 -0.001 0.000 0.295 382 Y C 2.710 178.607 175.900 -0.004 0.000 1.121 382 Y CA 1.195 59.293 58.100 -0.003 0.000 1.144 382 Y CB -0.017 38.441 38.460 -0.003 0.000 1.043 382 Y HN 0.087 nan 8.280 nan 0.000 0.528 383 L N -0.280 121.053 121.223 0.183 0.000 2.043 383 L HA -0.297 4.043 4.340 -0.001 0.000 0.212 383 L C 1.966 178.866 176.870 0.049 0.000 1.075 383 L CA 1.195 56.093 54.840 0.097 0.000 0.752 383 L CB -0.413 41.685 42.059 0.064 0.000 0.891 383 L HN 0.281 nan 8.230 nan 0.000 0.432 384 I N -0.822 119.771 120.570 0.040 0.000 2.286 384 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 384 I C 2.630 178.744 176.117 -0.005 0.000 1.104 384 I CA 1.270 62.578 61.300 0.014 0.000 1.397 384 I CB -1.106 36.901 38.000 0.012 0.000 1.072 384 I HN 0.371 nan 8.210 nan 0.000 0.417 385 R N 1.401 121.890 120.500 -0.020 0.000 2.061 385 R HA -0.161 4.178 4.340 -0.001 0.000 0.230 385 R C 2.258 178.521 176.300 -0.061 0.000 1.140 385 R CA 1.429 57.495 56.100 -0.056 0.000 0.940 385 R CB -0.089 30.147 30.300 -0.106 0.000 0.839 385 R HN 0.188 nan 8.270 nan 0.000 0.429 386 K N -0.541 119.816 120.400 -0.072 0.000 2.218 386 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 386 K C 1.891 178.479 176.600 -0.020 0.000 1.046 386 K CA 1.204 57.462 56.287 -0.049 0.000 0.933 386 K CB -0.262 32.224 32.500 -0.024 0.000 0.728 386 K HN 0.424 nan 8.250 nan 0.000 0.454 387 G N 0.746 109.540 108.800 -0.010 0.000 2.432 387 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.219 387 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.219 387 G C 1.157 176.050 174.900 -0.011 0.000 1.135 387 G CA 1.093 46.190 45.100 -0.004 0.000 0.767 387 G HN 0.494 nan 8.290 nan 0.000 0.550 388 I N -1.499 119.060 120.570 -0.018 0.000 2.205 388 I HA -0.161 4.009 4.170 -0.001 0.000 0.320 388 I C 0.103 176.209 176.117 -0.019 0.000 0.552 388 I CA 0.594 61.883 61.300 -0.019 0.000 0.547 388 I CB -1.244 36.748 38.000 -0.013 0.000 4.099 388 I HN 0.257 nan 8.210 nan 0.000 1.026 389 T N 0.908 115.451 114.554 -0.018 0.000 2.767 389 T HA 0.763 5.113 4.350 -0.001 0.000 0.284 389 T C -0.153 174.535 174.700 -0.020 0.000 0.973 389 T CA 0.355 62.446 62.100 -0.016 0.000 0.996 389 T CB 1.413 70.274 68.868 -0.012 0.000 0.927 389 T HN 0.306 nan 8.240 nan 0.000 0.456 390 S N 2.696 118.385 115.700 -0.018 0.000 2.542 390 S HA 0.947 5.417 4.470 -0.001 0.000 0.293 390 S C 0.286 174.878 174.600 -0.013 0.000 1.089 390 S CA -0.268 57.920 58.200 -0.019 0.000 0.961 390 S CB 1.445 64.632 63.200 -0.022 0.000 1.062 390 S HN 1.627 nan 8.310 nan 0.000 0.483 391 G N 1.738 110.531 108.800 -0.011 0.000 2.434 391 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.671 391 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.671 391 G C -0.485 174.413 174.900 -0.004 0.000 1.280 391 G CA -0.718 44.378 45.100 -0.007 0.000 0.975 391 G HN 0.533 nan 8.290 nan 0.000 0.510 392 K N -0.143 120.256 120.400 -0.002 0.000 2.515 392 K HA 0.113 4.432 4.320 -0.001 0.000 0.196 392 K C 2.326 178.926 176.600 -0.000 0.000 1.038 392 K CA 1.536 57.823 56.287 0.001 0.000 0.967 392 K CB -0.348 32.154 32.500 0.003 0.000 0.780 392 K HN 0.761 nan 8.250 nan 0.000 0.483 393 I N -1.193 119.375 120.570 -0.003 0.000 2.493 393 I HA -0.123 4.046 4.170 -0.001 0.000 0.254 393 I C 1.753 177.867 176.117 -0.005 0.000 1.160 393 I CA 0.952 62.249 61.300 -0.005 0.000 1.445 393 I CB -0.494 37.502 38.000 -0.007 0.000 1.086 393 I HN 0.160 nan 8.210 nan 0.000 0.433 394 I N 0.023 120.591 120.570 -0.004 0.000 2.454 394 I HA -0.006 4.163 4.170 -0.001 0.000 0.254 394 I C 2.269 178.386 176.117 0.000 0.000 1.156 394 I CA 1.576 62.875 61.300 -0.002 0.000 1.433 394 I CB -1.246 36.754 38.000 -0.000 0.000 1.082 394 I HN 0.232 nan 8.210 nan 0.000 0.432 395 G N 0.981 109.783 108.800 0.002 0.000 2.396 395 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.214 395 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.214 395 G C 1.561 176.460 174.900 -0.002 0.000 1.166 395 G CA 0.743 45.846 45.100 0.005 0.000 0.793 395 G HN 0.605 nan 8.290 nan 0.000 0.533 396 E N 0.497 120.693 120.200 -0.006 0.000 2.110 396 E HA -0.139 4.211 4.350 -0.001 0.000 0.193 396 E C 2.631 179.215 176.600 -0.026 0.000 0.988 396 E CA 1.651 58.042 56.400 -0.015 0.000 0.804 396 E CB -0.125 29.567 29.700 -0.013 0.000 0.745 396 E HN 0.354 nan 8.360 nan 0.000 0.458 397 V N -0.800 119.102 119.914 -0.021 0.000 2.488 397 V HA -0.131 3.988 4.120 -0.001 0.000 0.246 397 V C 2.224 178.300 176.094 -0.031 0.000 1.046 397 V CA 1.146 63.430 62.300 -0.026 0.000 1.053 397 V CB -0.535 31.277 31.823 -0.018 0.000 0.679 397 V HN 0.243 nan 8.190 nan 0.000 0.458 398 L N 0.568 121.777 121.223 -0.022 0.000 2.042 398 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 398 L C 2.866 179.707 176.870 -0.049 0.000 1.076 398 L CA 2.548 57.374 54.840 -0.024 0.000 0.749 398 L CB -0.624 41.431 42.059 -0.006 0.000 0.893 398 L HN 0.539 nan 8.230 nan 0.000 0.432 399 E N 0.476 120.642 120.200 -0.057 0.000 2.077 399 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 399 E C 2.125 178.633 176.600 -0.153 0.000 0.989 399 E CA 1.212 57.545 56.400 -0.113 0.000 0.800 399 E CB 0.096 29.745 29.700 -0.086 0.000 0.746 399 E HN 0.306 nan 8.360 nan 0.000 0.452 400 K N 0.147 120.484 120.400 -0.106 0.000 2.283 400 K HA -0.080 4.239 4.320 -0.001 0.000 0.202 400 K C 1.950 178.494 176.600 -0.095 0.000 1.048 400 K CA 0.644 56.869 56.287 -0.104 0.000 0.948 400 K CB 0.074 32.531 32.500 -0.072 0.000 0.742 400 K HN 0.302 nan 8.250 nan 0.000 0.458 401 I N 0.881 121.403 120.570 -0.081 0.000 2.333 401 I HA -0.132 4.037 4.170 -0.001 0.000 0.246 401 I C 1.534 177.596 176.117 -0.090 0.000 1.106 401 I CA 0.397 61.656 61.300 -0.069 0.000 1.411 401 I CB -0.811 37.160 38.000 -0.048 0.000 1.082 401 I HN 0.117 nan 8.210 nan 0.000 0.420 405 K N 0.935 121.295 120.400 -0.066 0.000 2.103 405 K HA 0.016 4.335 4.320 -0.001 0.000 0.204 405 K C 1.157 177.724 176.600 -0.055 0.000 1.052 405 K CA 1.492 57.747 56.287 -0.053 0.000 0.945 405 K CB 0.062 32.532 32.500 -0.050 0.000 0.722 405 K HN 0.119 nan 8.250 nan 0.000 0.443 406 L N -0.496 120.683 121.223 -0.073 0.000 2.660 406 L HA 0.187 4.526 4.340 -0.001 0.000 0.238 406 L C -0.572 176.248 176.870 -0.083 0.000 1.161 406 L CA 0.905 55.701 54.840 -0.074 0.000 0.937 406 L CB 0.142 42.157 42.059 -0.073 0.000 1.122 406 L HN -0.074 nan 8.230 nan 0.000 0.435 407 D N 0.452 120.815 120.400 -0.062 0.000 2.563 407 D HA 0.383 5.023 4.640 -0.001 0.000 0.237 407 D C 0.755 177.035 176.300 -0.034 0.000 1.282 407 D CA 0.506 54.477 54.000 -0.048 0.000 0.816 407 D CB 0.789 41.570 40.800 -0.031 0.000 1.066 407 D HN 0.394 nan 8.370 nan 0.000 0.501 408 G N 1.027 109.806 108.800 -0.034 0.000 2.892 408 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.686 408 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.686 408 G C -0.741 174.147 174.900 -0.021 0.000 1.244 408 G CA -0.295 44.791 45.100 -0.024 0.000 0.947 408 G HN 0.183 nan 8.290 nan 0.000 0.584 409 D N -0.420 119.969 120.400 -0.019 0.000 2.851 409 D HA 0.711 5.351 4.640 -0.001 0.000 0.339 409 D C 1.104 177.396 176.300 -0.015 0.000 1.347 409 D CA 0.396 54.385 54.000 -0.018 0.000 0.888 409 D CB 0.463 41.249 40.800 -0.022 0.000 1.431 409 D HN 0.607 nan 8.370 nan 0.000 0.509 410 T N -0.418 114.128 114.554 -0.014 0.000 2.994 410 T HA 0.328 4.678 4.350 -0.001 0.000 0.322 410 T C 0.326 175.019 174.700 -0.012 0.000 1.199 410 T CA -0.604 61.489 62.100 -0.011 0.000 0.945 410 T CB 0.136 68.998 68.868 -0.010 0.000 1.754 410 T HN 0.110 nan 8.240 nan 0.000 0.571 411 R N 1.602 122.096 120.500 -0.010 0.000 2.449 411 R HA 0.076 4.416 4.340 -0.001 0.000 0.296 411 R C 0.317 176.610 176.300 -0.011 0.000 1.047 411 R CA -0.035 56.059 56.100 -0.009 0.000 1.018 411 R CB -0.166 30.129 30.300 -0.007 0.000 0.962 411 R HN 0.571 nan 8.270 nan 0.000 0.428 412 D N 2.295 122.689 120.400 -0.011 0.000 2.203 412 D HA -0.228 4.412 4.640 -0.001 0.000 0.199 412 D C 1.330 177.624 176.300 -0.009 0.000 0.997 412 D CA 1.612 55.605 54.000 -0.012 0.000 0.863 412 D CB 0.292 41.086 40.800 -0.011 0.000 0.928 412 D HN 0.602 nan 8.370 nan 0.000 0.458 413 E N 0.849 121.045 120.200 -0.006 0.000 2.016 413 E HA -0.151 4.198 4.350 -0.001 0.000 0.190 413 E C 1.802 178.398 176.600 -0.006 0.000 0.985 413 E CA 1.101 57.498 56.400 -0.004 0.000 0.802 413 E CB -0.229 29.470 29.700 -0.002 0.000 0.762 413 E HN 0.300 nan 8.360 nan 0.000 0.448 414 E N -0.113 120.083 120.200 -0.007 0.000 2.233 414 E HA -0.301 4.048 4.350 -0.001 0.000 0.199 414 E C 1.796 178.390 176.600 -0.009 0.000 1.004 414 E CA 1.523 57.919 56.400 -0.007 0.000 0.819 414 E CB -0.038 29.658 29.700 -0.007 0.000 0.738 414 E HN 0.375 nan 8.360 nan 0.000 0.478 415 E N 0.223 120.416 120.200 -0.012 0.000 2.102 415 E HA -0.065 4.285 4.350 -0.001 0.000 0.190 415 E C 2.143 178.733 176.600 -0.017 0.000 0.971 415 E CA 0.601 56.992 56.400 -0.016 0.000 0.821 415 E CB -0.128 29.561 29.700 -0.019 0.000 0.777 415 E HN 0.378 nan 8.360 nan 0.000 0.460 416 I N 0.615 121.177 120.570 -0.014 0.000 2.252 416 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 416 I C 1.865 177.976 176.117 -0.011 0.000 1.102 416 I CA 0.938 62.231 61.300 -0.013 0.000 1.385 416 I CB 0.013 38.008 38.000 -0.008 0.000 1.064 416 I HN 0.238 nan 8.210 nan 0.000 0.414 417 L N 0.716 121.934 121.223 -0.008 0.000 1.989 417 L HA -0.263 4.076 4.340 -0.001 0.000 0.211 417 L C 2.619 179.484 176.870 -0.009 0.000 1.071 417 L CA 2.005 56.841 54.840 -0.007 0.000 0.749 417 L CB -0.864 41.192 42.059 -0.005 0.000 0.890 417 L HN 0.370 nan 8.230 nan 0.000 0.431 418 E N -0.291 119.903 120.200 -0.010 0.000 2.265 418 E HA -0.239 4.110 4.350 -0.001 0.000 0.196 418 E C 1.999 178.591 176.600 -0.013 0.000 0.996 418 E CA 0.794 57.187 56.400 -0.011 0.000 0.832 418 E CB 0.237 29.930 29.700 -0.011 0.000 0.756 418 E HN 0.347 nan 8.360 nan 0.000 0.491 419 E N 0.165 120.356 120.200 -0.016 0.000 2.024 419 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 419 E C 2.369 178.959 176.600 -0.017 0.000 0.974 419 E CA 1.390 57.778 56.400 -0.019 0.000 0.810 419 E CB -0.253 29.432 29.700 -0.024 0.000 0.775 419 E HN 0.253 nan 8.360 nan 0.000 0.453 420 V N 0.131 120.036 119.914 -0.014 0.000 2.282 420 V HA -0.246 3.874 4.120 -0.001 0.000 0.249 420 V C 2.467 178.555 176.094 -0.011 0.000 1.057 420 V CA 1.709 64.001 62.300 -0.012 0.000 1.032 420 V CB -0.882 30.935 31.823 -0.010 0.000 0.645 420 V HN 0.105 nan 8.190 nan 0.000 0.447 421 L N 0.522 121.739 121.223 -0.010 0.000 2.552 421 L HA 0.335 4.674 4.340 -0.001 0.000 0.227 421 L C 2.561 179.425 176.870 -0.009 0.000 1.146 421 L CA 1.385 56.220 54.840 -0.008 0.000 0.858 421 L CB -0.798 41.257 42.059 -0.007 0.000 0.969 421 L HN 0.405 nan 8.230 nan 0.000 0.451 422 A N -1.878 120.936 122.820 -0.011 0.000 1.898 422 A HA -0.112 4.207 4.320 -0.001 0.000 0.214 422 A C 2.470 180.046 177.584 -0.012 0.000 1.183 422 A CA 1.439 53.469 52.037 -0.011 0.000 0.622 422 A CB -0.543 18.448 19.000 -0.014 0.000 0.824 422 A HN 0.266 nan 8.150 nan 0.000 0.444 423 S N -0.751 114.941 115.700 -0.014 0.000 2.515 423 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 423 S C 1.745 176.338 174.600 -0.012 0.000 0.987 423 S CA 0.977 59.168 58.200 -0.015 0.000 0.936 423 S CB -0.563 62.627 63.200 -0.017 0.000 0.766 423 S HN 0.558 nan 8.310 nan 0.000 0.528 424 L N 0.404 121.621 121.223 -0.010 0.000 2.102 424 L HA 0.138 4.478 4.340 -0.001 0.000 0.202 424 L C 2.221 179.087 176.870 -0.007 0.000 1.076 424 L CA 1.471 56.306 54.840 -0.008 0.000 0.761 424 L CB -0.549 41.506 42.059 -0.007 0.000 0.921 424 L HN 0.244 nan 8.230 nan 0.000 0.444 425 E N -0.219 119.977 120.200 -0.007 0.000 2.005 425 E HA -0.243 4.107 4.350 -0.001 0.000 0.198 425 E C 1.890 178.486 176.600 -0.006 0.000 1.010 425 E CA 2.438 58.835 56.400 -0.006 0.000 0.825 425 E CB -0.235 29.462 29.700 -0.006 0.000 0.769 425 E HN 0.551 nan 8.360 nan 0.000 0.456 426 T N 0.613 115.163 114.554 -0.007 0.000 2.531 426 T HA -0.184 4.166 4.350 -0.001 0.000 0.261 426 T C 0.534 175.229 174.700 -0.007 0.000 1.141 426 T CA 1.573 63.669 62.100 -0.008 0.000 1.176 426 T CB -0.083 68.779 68.868 -0.010 0.000 0.863 426 T HN 0.168 nan 8.240 nan 0.000 0.424 427 E N -0.920 119.275 120.200 -0.008 0.000 2.412 427 E HA 0.482 4.832 4.350 -0.001 0.000 0.279 427 E C -0.386 176.209 176.600 -0.007 0.000 0.984 427 E CA -0.584 55.812 56.400 -0.007 0.000 0.788 427 E CB 1.528 31.223 29.700 -0.007 0.000 1.277 427 E HN 0.326 nan 8.360 nan 0.000 0.455 428 G N 1.841 110.637 108.800 -0.006 0.000 2.340 428 G HA2 0.059 4.019 3.960 -0.001 0.000 0.245 428 G HA3 0.059 4.019 3.960 -0.001 0.000 0.245 428 G C 0.608 175.504 174.900 -0.007 0.000 1.294 428 G CA -0.014 45.082 45.100 -0.006 0.000 0.896 428 G HN 0.239 nan 8.290 nan 0.000 0.522 429 K N 0.000 120.395 120.400 -0.008 0.000 2.780 429 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 429 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 429 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 429 K HN 0.000 nan 8.250 nan 0.000 0.543