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 2zxe_1_B DATA FIRST_RESID 28 DATA SEQUENCE RTGSSWFKIF LFYLIFYGCL AGIFIGTIQV LLLTLSDFEP KYQDRVAPPG DATA SEQUENCE LSHAPYAIKT EISFSISNPK SYESFVKSMH KLMDLYNESS QAGNSPFEDc DATA SEQUENCE SDTPADYIKR GDLDDSQGQK KAcRFSRMWL KNcXXXXXXX XGYAEGKPcV DATA SEQUENCE VAKLNRIIGF YPKPLKNTTD LPEELQANYN QYVLPLRcAA XXXXXREKIG DATA SEQUENCE SIEYFGLGGY AGFPLQYYPY YGKRLQKKYL QPLLAIQFTN LTQNMELRIE DATA SEQUENCE cKVYGENIDY SEKDRFRGRF EVKIEVKS 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.335 176.300 0.058 0.000 0.893 28 R CA 0.000 56.270 56.100 0.284 0.000 0.921 28 R CB 0.000 30.425 30.300 0.208 0.000 0.687 29 T N -2.234 112.229 114.554 -0.151 0.000 2.819 29 T HA 0.788 5.138 4.350 -0.000 0.000 0.271 29 T C 0.899 175.603 174.700 0.006 0.000 0.986 29 T CA -0.253 61.722 62.100 -0.209 0.000 0.989 29 T CB 1.233 69.831 68.868 -0.450 0.000 1.396 29 T HN 0.260 nan 8.240 nan 0.000 0.597 30 G N 0.295 109.091 108.800 -0.007 0.000 3.229 30 G HA2 0.252 4.212 3.960 -0.000 0.000 0.165 30 G HA3 0.252 4.212 3.960 -0.000 0.000 0.165 30 G C 1.451 176.459 174.900 0.179 0.000 1.753 30 G CA 0.396 45.552 45.100 0.093 0.000 1.054 30 G HN 1.040 nan 8.290 nan 0.000 0.544 31 S N -0.724 115.054 115.700 0.130 0.000 2.515 31 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 31 S C 2.240 176.961 174.600 0.201 0.000 0.987 31 S CA 1.520 59.820 58.200 0.168 0.000 0.936 31 S CB -0.302 62.956 63.200 0.096 0.000 0.766 31 S HN 0.436 nan 8.310 nan 0.000 0.528 32 S N 0.357 116.114 115.700 0.094 0.000 2.441 32 S HA -0.151 4.319 4.470 -0.000 0.000 0.242 32 S C 1.187 175.827 174.600 0.067 0.000 1.018 32 S CA 1.370 59.587 58.200 0.029 0.000 0.988 32 S CB -0.812 62.320 63.200 -0.113 0.000 0.778 32 S HN 0.831 nan 8.310 nan 0.000 0.498 33 W N 0.353 121.730 121.300 0.128 0.000 2.331 33 W HA -0.119 4.541 4.660 -0.000 0.000 0.291 33 W C 1.969 178.615 176.519 0.211 0.000 1.214 33 W CA 0.816 58.243 57.345 0.138 0.000 1.228 33 W CB -0.535 28.981 29.460 0.094 0.000 1.135 33 W HN 0.440 nan 8.180 nan 0.000 0.537 34 F N 1.492 121.627 119.950 0.310 0.000 2.084 34 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 34 F C 2.211 178.179 175.800 0.280 0.000 1.111 34 F CA 1.822 59.983 58.000 0.267 0.000 1.224 34 F CB -0.535 38.571 39.000 0.176 0.000 0.991 34 F HN -0.314 nan 8.300 nan 0.000 0.471 35 K N 0.160 120.718 120.400 0.263 0.000 2.147 35 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 35 K C 2.185 178.837 176.600 0.086 0.000 1.049 35 K CA 1.765 58.123 56.287 0.118 0.000 0.936 35 K CB -0.509 32.070 32.500 0.132 0.000 0.722 35 K HN 0.406 nan 8.250 nan 0.000 0.446 36 I N 0.335 120.991 120.570 0.143 0.000 2.761 36 I HA -0.174 3.996 4.170 -0.000 0.000 0.261 36 I C 1.893 178.227 176.117 0.362 0.000 1.198 36 I CA 0.448 61.881 61.300 0.221 0.000 1.482 36 I CB 0.106 38.193 38.000 0.145 0.000 1.100 36 I HN -0.000 nan 8.210 nan 0.000 0.445 37 F N 0.658 120.684 119.950 0.126 0.000 2.187 37 F HA -0.104 4.423 4.527 -0.000 0.000 0.295 37 F C 1.989 177.770 175.800 -0.032 0.000 1.091 37 F CA 1.360 59.406 58.000 0.076 0.000 1.308 37 F CB -0.174 38.845 39.000 0.032 0.000 1.030 37 F HN -0.041 nan 8.300 nan 0.000 0.487 38 L N -0.781 120.333 121.223 -0.181 0.000 2.083 38 L HA -0.189 4.150 4.340 -0.000 0.000 0.209 38 L C 2.330 179.105 176.870 -0.159 0.000 1.083 38 L CA 1.449 56.122 54.840 -0.277 0.000 0.752 38 L CB -0.613 41.252 42.059 -0.323 0.000 0.899 38 L HN 0.297 nan 8.230 nan 0.000 0.433 39 F N -0.437 119.398 119.950 -0.191 0.000 2.039 39 F HA -0.254 4.273 4.527 -0.000 0.000 0.294 39 F C 2.050 177.692 175.800 -0.264 0.000 1.130 39 F CA 1.657 59.523 58.000 -0.223 0.000 1.189 39 F CB -0.768 38.065 39.000 -0.278 0.000 0.983 39 F HN -0.016 nan 8.300 nan 0.000 0.471 40 Y N -0.162 119.901 120.300 -0.396 0.000 2.403 40 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 40 Y C 2.159 177.754 175.900 -0.509 0.000 1.143 40 Y CA 1.169 58.910 58.100 -0.599 0.000 1.257 40 Y CB -0.462 37.783 38.460 -0.357 0.000 0.984 40 Y HN 0.236 nan 8.280 nan 0.000 0.550 41 L N -0.124 120.892 121.223 -0.346 0.000 2.027 41 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 41 L C 1.999 178.732 176.870 -0.229 0.000 1.074 41 L CA 1.712 56.353 54.840 -0.332 0.000 0.745 41 L CB -0.579 41.156 42.059 -0.540 0.000 0.898 41 L HN 0.167 nan 8.230 nan 0.000 0.433 42 I N -1.569 118.844 120.570 -0.262 0.000 2.252 42 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 42 I C 2.296 178.274 176.117 -0.232 0.000 1.102 42 I CA 1.236 62.414 61.300 -0.204 0.000 1.385 42 I CB -0.387 37.513 38.000 -0.167 0.000 1.064 42 I HN 0.276 nan 8.210 nan 0.000 0.414 43 F N 1.411 121.002 119.950 -0.599 0.000 2.046 43 F HA -0.294 4.233 4.527 -0.000 0.000 0.297 43 F C 2.411 178.039 175.800 -0.288 0.000 1.123 43 F CA 1.741 59.352 58.000 -0.648 0.000 1.199 43 F CB -0.791 37.414 39.000 -1.325 0.000 0.972 43 F HN -0.013 nan 8.300 nan 0.000 0.474 44 Y N -0.128 120.013 120.300 -0.265 0.000 2.333 44 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 44 Y C 2.675 178.439 175.900 -0.226 0.000 1.144 44 Y CA 0.185 58.133 58.100 -0.253 0.000 1.228 44 Y CB -0.871 37.558 38.460 -0.051 0.000 0.985 44 Y HN 0.244 nan 8.280 nan 0.000 0.542 45 G N -0.484 108.291 108.800 -0.042 0.000 2.421 45 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 45 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 45 G C 1.662 176.509 174.900 -0.088 0.000 1.171 45 G CA 1.240 46.304 45.100 -0.060 0.000 0.775 45 G HN 0.424 nan 8.290 nan 0.000 0.543 46 C N 0.284 119.498 119.300 -0.142 0.000 2.413 46 C HA 0.036 4.496 4.460 -0.000 0.000 0.276 46 C C 2.913 177.812 174.990 -0.151 0.000 1.236 46 C CA 0.552 59.484 59.018 -0.143 0.000 1.735 46 C CB -1.123 26.512 27.740 -0.175 0.000 2.031 46 C HN 0.422 nan 8.230 nan 0.000 0.474 47 L N 0.895 121.971 121.223 -0.244 0.000 2.042 47 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 47 L C 2.892 179.722 176.870 -0.067 0.000 1.076 47 L CA 1.724 56.442 54.840 -0.203 0.000 0.749 47 L CB -0.848 41.024 42.059 -0.312 0.000 0.893 47 L HN 0.375 nan 8.230 nan 0.000 0.432 48 A N 0.254 123.040 122.820 -0.057 0.000 1.902 48 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 48 A C 2.385 180.005 177.584 0.060 0.000 1.181 48 A CA 1.685 53.730 52.037 0.014 0.000 0.623 48 A CB -1.207 17.786 19.000 -0.012 0.000 0.818 48 A HN 0.445 nan 8.150 nan 0.000 0.443 49 G N -0.332 108.472 108.800 0.006 0.000 2.432 49 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 49 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 49 G C 1.494 176.396 174.900 0.003 0.000 1.135 49 G CA 1.121 46.221 45.100 -0.000 0.000 0.767 49 G HN 0.482 nan 8.290 nan 0.000 0.550 50 I N -0.783 119.793 120.570 0.010 0.000 2.277 50 I HA 0.027 4.197 4.170 -0.000 0.000 0.243 50 I C 2.325 178.471 176.117 0.048 0.000 1.094 50 I CA 0.395 61.702 61.300 0.012 0.000 1.393 50 I CB -0.189 37.810 38.000 -0.002 0.000 1.078 50 I HN 0.157 nan 8.210 nan 0.000 0.417 51 F N 1.758 121.671 119.950 -0.061 0.000 2.091 51 F HA -0.291 4.236 4.527 -0.000 0.000 0.299 51 F C 2.193 177.967 175.800 -0.044 0.000 1.103 51 F CA 1.781 59.749 58.000 -0.052 0.000 1.228 51 F CB -0.329 38.636 39.000 -0.058 0.000 0.984 51 F HN -0.083 nan 8.300 nan 0.000 0.477 52 I N 0.729 121.272 120.570 -0.045 0.000 2.208 52 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 52 I C 2.840 178.865 176.117 -0.153 0.000 1.097 52 I CA 1.789 63.011 61.300 -0.129 0.000 1.363 52 I CB -1.390 36.600 38.000 -0.017 0.000 1.051 52 I HN 0.275 nan 8.210 nan 0.000 0.413 53 G N -0.390 108.352 108.800 -0.097 0.000 2.476 53 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 53 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 53 G C 1.728 176.558 174.900 -0.116 0.000 1.164 53 G CA 1.699 46.747 45.100 -0.087 0.000 0.768 53 G HN 0.470 nan 8.290 nan 0.000 0.560 54 T N -0.481 113.984 114.554 -0.149 0.000 2.867 54 T HA 0.027 4.377 4.350 -0.000 0.000 0.268 54 T C 2.266 176.837 174.700 -0.215 0.000 1.057 54 T CA 0.852 62.856 62.100 -0.159 0.000 1.136 54 T CB -0.103 68.682 68.868 -0.139 0.000 0.874 54 T HN 0.099 nan 8.240 nan 0.000 0.466 55 I N 1.593 121.970 120.570 -0.321 0.000 2.315 55 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 55 I C 2.795 178.805 176.117 -0.178 0.000 1.117 55 I CA 1.051 62.174 61.300 -0.296 0.000 1.404 55 I CB -1.176 36.588 38.000 -0.392 0.000 1.071 55 I HN 0.329 nan 8.210 nan 0.000 0.419 56 Q N 0.709 120.419 119.800 -0.149 0.000 2.030 56 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 56 Q C 2.455 178.400 176.000 -0.093 0.000 0.986 56 Q CA 2.120 57.861 55.803 -0.105 0.000 0.843 56 Q CB -0.978 27.709 28.738 -0.085 0.000 0.904 56 Q HN 0.584 nan 8.270 nan 0.000 0.420 57 V N -0.778 119.081 119.914 -0.090 0.000 2.407 57 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 57 V C 2.352 178.399 176.094 -0.077 0.000 1.055 57 V CA 1.596 63.851 62.300 -0.075 0.000 1.049 57 V CB -1.105 30.680 31.823 -0.064 0.000 0.662 57 V HN 0.198 nan 8.190 nan 0.000 0.455 58 L N 0.455 121.624 121.223 -0.091 0.000 1.989 58 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 58 L C 2.376 179.195 176.870 -0.086 0.000 1.071 58 L CA 2.250 57.038 54.840 -0.086 0.000 0.749 58 L CB -0.702 41.299 42.059 -0.097 0.000 0.890 58 L HN 0.322 nan 8.230 nan 0.000 0.431 59 L N -1.098 120.069 121.223 -0.092 0.000 2.083 59 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 59 L C 2.506 179.322 176.870 -0.089 0.000 1.083 59 L CA 1.037 55.822 54.840 -0.091 0.000 0.752 59 L CB -0.788 41.217 42.059 -0.090 0.000 0.899 59 L HN 0.373 nan 8.230 nan 0.000 0.433 60 L N 0.163 121.337 121.223 -0.081 0.000 2.261 60 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 60 L C 2.465 179.291 176.870 -0.073 0.000 1.114 60 L CA 2.200 56.996 54.840 -0.073 0.000 0.777 60 L CB -0.690 41.332 42.059 -0.062 0.000 0.910 60 L HN 0.429 nan 8.230 nan 0.000 0.440 61 T N -3.515 110.994 114.554 -0.075 0.000 3.129 61 T HA 0.193 4.543 4.350 -0.000 0.000 0.251 61 T C 0.584 175.230 174.700 -0.091 0.000 1.117 61 T CA -0.159 61.896 62.100 -0.075 0.000 1.034 61 T CB -0.461 68.365 68.868 -0.069 0.000 0.968 61 T HN 0.173 nan 8.240 nan 0.000 0.526 62 L N 1.274 122.436 121.223 -0.101 0.000 2.331 62 L HA 0.603 4.943 4.340 -0.000 0.000 0.275 62 L C 0.465 177.252 176.870 -0.138 0.000 1.022 62 L CA -1.092 53.677 54.840 -0.118 0.000 0.812 62 L CB 1.857 43.847 42.059 -0.115 0.000 1.257 62 L HN 0.044 nan 8.230 nan 0.000 0.435 63 S N -0.181 115.431 115.700 -0.147 0.000 2.617 63 S HA 0.124 4.594 4.470 -0.000 0.000 0.269 63 S C 0.483 174.897 174.600 -0.309 0.000 1.292 63 S CA -0.542 57.537 58.200 -0.201 0.000 1.010 63 S CB 0.706 63.839 63.200 -0.111 0.000 0.944 63 S HN 0.668 nan 8.310 nan 0.000 0.536 64 D N 2.043 122.080 120.400 -0.605 0.000 2.333 64 D HA 0.073 4.713 4.640 -0.000 0.000 0.208 64 D C 0.820 176.762 176.300 -0.596 0.000 0.984 64 D CA 0.856 54.453 54.000 -0.672 0.000 0.873 64 D CB 0.040 40.318 40.800 -0.869 0.000 0.935 64 D HN 0.646 nan 8.370 nan 0.000 0.521 65 F N 0.573 120.484 119.950 -0.065 0.000 2.694 65 F HA 0.253 4.780 4.527 -0.000 0.000 0.292 65 F C 0.988 176.724 175.800 -0.106 0.000 1.121 65 F CA -0.350 57.602 58.000 -0.081 0.000 1.352 65 F CB 0.819 39.779 39.000 -0.067 0.000 1.107 65 F HN -0.269 nan 8.300 nan 0.000 0.597 66 E N 2.383 122.600 120.200 0.029 0.000 2.304 66 E HA 0.283 4.633 4.350 -0.000 0.000 0.277 66 E C -2.940 173.627 176.600 -0.056 0.000 0.898 66 E CA -2.297 54.093 56.400 -0.017 0.000 0.764 66 E CB 2.624 32.323 29.700 -0.001 0.000 1.216 66 E HN -0.210 nan 8.360 nan 0.000 0.419 67 P HA 0.086 nan 4.420 nan 0.000 0.274 67 P C 0.139 177.379 177.300 -0.100 0.000 1.231 67 P CA -0.235 62.826 63.100 -0.065 0.000 0.790 67 P CB 1.409 33.092 31.700 -0.029 0.000 0.951 68 K N 1.432 121.730 120.400 -0.171 0.000 2.063 68 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 68 K C -0.027 176.312 176.600 -0.434 0.000 1.048 68 K CA 1.350 57.424 56.287 -0.355 0.000 0.928 68 K CB -0.118 32.078 32.500 -0.508 0.000 0.713 68 K HN 0.491 nan 8.250 nan 0.000 0.442 69 Y N -0.566 119.724 120.300 -0.017 0.000 2.485 69 Y HA 0.228 4.778 4.550 -0.000 0.000 0.345 69 Y C 0.413 176.305 175.900 -0.015 0.000 0.998 69 Y CA -0.910 57.181 58.100 -0.014 0.000 1.059 69 Y CB 2.292 40.743 38.460 -0.014 0.000 1.234 69 Y HN -0.082 nan 8.280 nan 0.000 0.461 70 Q N 0.584 120.487 119.800 0.171 0.000 2.073 70 Q HA -0.015 4.325 4.340 -0.000 0.000 0.215 70 Q C 0.591 176.621 176.000 0.050 0.000 0.776 70 Q CA -0.000 55.851 55.803 0.080 0.000 1.008 70 Q CB 0.701 29.472 28.738 0.055 0.000 1.196 70 Q HN 0.840 nan 8.270 nan 0.000 0.458 71 D N 0.338 120.771 120.400 0.056 0.000 2.350 71 D HA -0.144 4.496 4.640 -0.000 0.000 0.216 71 D C 1.300 177.591 176.300 -0.015 0.000 0.968 71 D CA 0.481 54.488 54.000 0.011 0.000 0.894 71 D CB 0.258 41.051 40.800 -0.011 0.000 0.909 71 D HN 0.018 nan 8.370 nan 0.000 0.520 72 R N 0.493 120.987 120.500 -0.010 0.000 2.312 72 R HA 0.115 4.455 4.340 -0.000 0.000 0.205 72 R C 1.853 178.136 176.300 -0.027 0.000 0.904 72 R CA 0.207 56.294 56.100 -0.021 0.000 1.052 72 R CB 0.380 30.670 30.300 -0.016 0.000 1.014 72 R HN 0.248 nan 8.270 nan 0.000 0.503 73 V N -1.762 118.131 119.914 -0.035 0.000 3.661 73 V HA 0.266 4.386 4.120 -0.000 0.000 0.271 73 V C 2.184 178.207 176.094 -0.119 0.000 1.315 73 V CA 0.464 62.723 62.300 -0.067 0.000 1.072 73 V CB -0.092 31.693 31.823 -0.063 0.000 0.830 73 V HN 0.046 nan 8.190 nan 0.000 0.443 74 A N 1.688 124.452 122.820 -0.092 0.000 1.901 74 A HA -0.209 4.111 4.320 -0.000 0.000 0.227 74 A C -0.882 176.581 177.584 -0.202 0.000 1.551 74 A CA 2.202 54.175 52.037 -0.107 0.000 0.769 74 A CB -2.361 16.617 19.000 -0.035 0.000 0.845 74 A HN 0.567 nan 8.150 nan 0.000 0.481 75 P HA 0.324 nan 4.420 nan 0.000 0.276 75 P C -2.530 174.634 177.300 -0.227 0.000 1.264 75 P CA -1.208 61.784 63.100 -0.180 0.000 0.769 75 P CB 0.507 32.129 31.700 -0.130 0.000 0.840 76 P HA 0.096 nan 4.420 nan 0.000 0.268 76 P C 0.571 177.784 177.300 -0.145 0.000 1.205 76 P CA 0.283 63.201 63.100 -0.303 0.000 0.771 76 P CB 0.563 32.031 31.700 -0.387 0.000 0.858 77 G N 2.104 110.857 108.800 -0.078 0.000 2.476 77 G HA2 0.458 4.418 3.960 -0.000 0.000 0.269 77 G HA3 0.458 4.418 3.960 -0.000 0.000 0.269 77 G C -1.287 173.649 174.900 0.061 0.000 1.195 77 G CA -0.283 44.835 45.100 0.030 0.000 0.843 77 G HN 0.463 nan 8.290 nan 0.000 0.545 78 L N 2.005 123.329 121.223 0.169 0.000 2.298 78 L HA 0.583 4.923 4.340 -0.000 0.000 0.284 78 L C 0.342 177.582 176.870 0.617 0.000 1.013 78 L CA -0.333 54.642 54.840 0.225 0.000 0.824 78 L CB 1.575 43.624 42.059 -0.016 0.000 1.221 78 L HN 0.595 nan 8.230 nan 0.000 0.418 79 S N 1.958 117.990 115.700 0.552 0.000 2.536 79 S HA 0.832 5.302 4.470 -0.000 0.000 0.298 79 S C -0.644 174.198 174.600 0.404 0.000 1.083 79 S CA -0.758 57.694 58.200 0.420 0.000 0.995 79 S CB 1.487 64.758 63.200 0.120 0.000 1.058 79 S HN 0.760 nan 8.310 nan 0.000 0.488 80 H N -0.478 118.635 119.070 0.072 0.000 2.737 80 H HA 0.872 5.428 4.556 -0.000 0.000 0.358 80 H C 0.924 176.266 175.328 0.024 0.000 1.187 80 H CA -0.766 55.274 56.048 -0.013 0.000 1.221 80 H CB 0.907 30.399 29.762 -0.450 0.000 1.799 80 H HN 0.650 nan 8.280 nan 0.000 0.568 81 A N 0.205 123.152 122.820 0.211 0.000 1.872 81 A HA 0.142 4.462 4.320 -0.000 0.000 0.214 81 A C -1.337 176.370 177.584 0.204 0.000 1.187 81 A CA 0.358 52.486 52.037 0.151 0.000 0.614 81 A CB -1.710 17.343 19.000 0.087 0.000 0.826 81 A HN 0.652 nan 8.150 nan 0.000 0.442 82 P HA -0.007 nan 4.420 nan 0.000 0.259 82 P C -0.799 176.728 177.300 0.379 0.000 1.211 82 P CA 0.261 63.537 63.100 0.295 0.000 0.810 82 P CB -0.555 31.220 31.700 0.124 0.000 0.815 83 Y N 4.417 124.855 120.300 0.230 0.000 2.730 83 Y HA 0.209 4.759 4.550 -0.000 0.000 0.354 83 Y C 0.503 176.547 175.900 0.240 0.000 1.139 83 Y CA -0.385 57.804 58.100 0.147 0.000 1.516 83 Y CB -0.379 38.112 38.460 0.052 0.000 1.204 83 Y HN 0.408 nan 8.280 nan 0.000 0.520 84 A N 6.912 129.695 122.820 -0.062 0.000 2.409 84 A HA 0.247 4.567 4.320 -0.000 0.000 0.262 84 A C 1.079 178.575 177.584 -0.147 0.000 1.113 84 A CA -0.452 51.603 52.037 0.030 0.000 0.790 84 A CB 0.017 19.068 19.000 0.085 0.000 1.046 84 A HN 0.994 nan 8.150 nan 0.000 0.496 85 I N 0.983 121.578 120.570 0.043 0.000 2.163 85 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 85 I C 0.968 177.074 176.117 -0.018 0.000 1.085 85 I CA 1.461 62.773 61.300 0.020 0.000 1.347 85 I CB -0.128 37.933 38.000 0.100 0.000 1.044 85 I HN 0.582 nan 8.210 nan 0.000 0.408 86 K N 0.657 121.067 120.400 0.016 0.000 3.200 86 K HA 0.141 4.461 4.320 -0.000 0.000 0.179 86 K C -0.135 176.492 176.600 0.046 0.000 1.153 86 K CA 0.402 56.703 56.287 0.023 0.000 0.836 86 K CB 0.882 33.400 32.500 0.030 0.000 1.051 86 K HN 0.286 nan 8.250 nan 0.000 0.594 87 T N -1.005 113.592 114.554 0.072 0.000 4.040 87 T HA -0.286 4.064 4.350 -0.000 0.000 0.341 87 T C -0.368 174.353 174.700 0.036 0.000 0.758 87 T CA 1.816 63.973 62.100 0.096 0.000 1.893 87 T CB -1.917 66.995 68.868 0.073 0.000 1.886 87 T HN 0.690 nan 8.240 nan 0.000 0.833 88 E N 0.389 120.614 120.200 0.042 0.000 2.343 88 E HA 0.653 5.003 4.350 -0.000 0.000 0.278 88 E C -0.087 176.533 176.600 0.033 0.000 0.910 88 E CA -1.457 54.951 56.400 0.014 0.000 0.757 88 E CB 1.737 31.455 29.700 0.031 0.000 1.218 88 E HN 0.741 nan 8.360 nan 0.000 0.435 89 I N -0.245 120.275 120.570 -0.084 0.000 2.782 89 I HA 0.451 4.621 4.170 -0.000 0.000 0.279 89 I C -0.751 175.263 176.117 -0.171 0.000 1.247 89 I CA -0.656 60.452 61.300 -0.320 0.000 1.062 89 I CB 1.467 39.065 38.000 -0.670 0.000 1.421 89 I HN 0.362 nan 8.210 nan 0.000 0.558 90 S N 5.227 120.975 115.700 0.080 0.000 2.508 90 S HA 0.896 5.366 4.470 -0.000 0.000 0.284 90 S C -0.578 174.268 174.600 0.410 0.000 1.192 90 S CA -0.261 58.049 58.200 0.184 0.000 1.070 90 S CB 0.944 64.213 63.200 0.115 0.000 1.004 90 S HN 0.597 nan 8.310 nan 0.000 0.493 91 F N 0.832 120.823 119.950 0.068 0.000 2.877 91 F HA 0.720 5.247 4.527 -0.000 0.000 0.319 91 F C -0.952 174.917 175.800 0.116 0.000 1.174 91 F CA -1.139 56.958 58.000 0.162 0.000 0.903 91 F CB 1.083 40.244 39.000 0.269 0.000 1.357 91 F HN 0.389 nan 8.300 nan 0.000 0.472 92 S N 0.831 116.593 115.700 0.103 0.000 2.478 92 S HA 0.571 5.041 4.470 -0.000 0.000 0.312 92 S C 0.676 175.332 174.600 0.094 0.000 1.094 92 S CA -0.751 57.427 58.200 -0.037 0.000 1.081 92 S CB 0.572 63.809 63.200 0.061 0.000 1.007 92 S HN 0.685 nan 8.310 nan 0.000 0.475 93 I N 3.746 124.266 120.570 -0.084 0.000 2.286 93 I HA -0.112 4.058 4.170 -0.000 0.000 0.248 93 I C 2.123 178.325 176.117 0.141 0.000 1.115 93 I CA 1.144 62.476 61.300 0.053 0.000 1.392 93 I CB -0.295 37.675 38.000 -0.048 0.000 1.065 93 I HN 0.739 nan 8.210 nan 0.000 0.418 94 S N 0.054 115.804 115.700 0.085 0.000 2.851 94 S HA 0.108 4.578 4.470 -0.000 0.000 0.227 94 S C 0.154 174.825 174.600 0.117 0.000 0.958 94 S CA -0.337 57.915 58.200 0.088 0.000 0.990 94 S CB -0.956 62.270 63.200 0.044 0.000 0.790 94 S HN 0.447 nan 8.310 nan 0.000 0.509 95 N N 1.039 119.852 118.700 0.188 0.000 2.397 95 N HA 0.375 5.115 4.740 -0.000 0.000 0.291 95 N C -2.663 172.965 175.510 0.197 0.000 1.065 95 N CA -1.709 51.439 53.050 0.164 0.000 0.884 95 N CB 2.362 40.929 38.487 0.132 0.000 1.551 95 N HN -0.119 nan 8.380 nan 0.000 0.487 96 P HA -0.098 nan 4.420 nan 0.000 0.213 96 P C 0.185 177.242 177.300 -0.405 0.000 1.170 96 P CA 1.243 64.272 63.100 -0.119 0.000 0.889 96 P CB 0.302 31.971 31.700 -0.052 0.000 0.782 97 K N -0.373 119.908 120.400 -0.199 0.000 2.591 97 K HA 0.121 4.441 4.320 -0.000 0.000 0.197 97 K C 1.738 178.270 176.600 -0.115 0.000 1.026 97 K CA 0.227 56.401 56.287 -0.189 0.000 1.127 97 K CB -0.357 32.083 32.500 -0.100 0.000 0.871 97 K HN 0.019 nan 8.250 nan 0.000 0.507 98 S N 0.138 115.806 115.700 -0.054 0.000 2.478 98 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 98 S C 1.334 176.139 174.600 0.341 0.000 1.008 98 S CA 0.310 58.624 58.200 0.190 0.000 0.928 98 S CB 0.153 63.557 63.200 0.340 0.000 0.781 98 S HN 0.541 nan 8.310 nan 0.000 0.518 99 Y N -0.802 119.638 120.300 0.233 0.000 2.471 99 Y HA 0.565 5.115 4.550 -0.000 0.000 0.249 99 Y C 1.294 177.260 175.900 0.111 0.000 1.116 99 Y CA -0.442 57.768 58.100 0.183 0.000 1.240 99 Y CB -0.426 37.974 38.460 -0.100 0.000 1.251 99 Y HN 0.074 nan 8.280 nan 0.000 0.527 100 E N 0.822 120.880 120.200 -0.237 0.000 2.401 100 E HA -0.164 4.186 4.350 -0.000 0.000 0.199 100 E C 1.905 178.441 176.600 -0.106 0.000 1.023 100 E CA 1.115 57.417 56.400 -0.163 0.000 0.859 100 E CB 0.071 29.631 29.700 -0.233 0.000 0.780 100 E HN 0.483 nan 8.360 nan 0.000 0.523 101 S N -0.309 115.280 115.700 -0.184 0.000 2.377 101 S HA -0.071 4.399 4.470 -0.000 0.000 0.223 101 S C 1.511 175.929 174.600 -0.302 0.000 1.030 101 S CA 0.643 58.651 58.200 -0.321 0.000 0.970 101 S CB -0.071 62.803 63.200 -0.543 0.000 0.830 101 S HN 0.237 nan 8.310 nan 0.000 0.473 102 F N 1.071 121.032 119.950 0.018 0.000 2.367 102 F HA 0.125 4.652 4.527 -0.000 0.000 0.298 102 F C 2.163 177.965 175.800 0.005 0.000 1.094 102 F CA 0.278 58.285 58.000 0.012 0.000 1.409 102 F CB -0.344 38.625 39.000 -0.052 0.000 1.064 102 F HN 0.063 nan 8.300 nan 0.000 0.528 103 V N 0.256 120.285 119.914 0.191 0.000 2.667 103 V HA -0.222 3.898 4.120 -0.000 0.000 0.252 103 V C 2.392 178.568 176.094 0.135 0.000 1.065 103 V CA 1.453 63.864 62.300 0.186 0.000 1.083 103 V CB -0.567 31.415 31.823 0.266 0.000 0.692 103 V HN 0.286 nan 8.190 nan 0.000 0.468 104 K N 1.220 121.654 120.400 0.055 0.000 2.002 104 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 104 K C 2.457 179.099 176.600 0.070 0.000 1.048 104 K CA 1.991 58.296 56.287 0.030 0.000 0.930 104 K CB -0.205 32.272 32.500 -0.039 0.000 0.714 104 K HN 0.607 nan 8.250 nan 0.000 0.438 105 S N 0.435 116.167 115.700 0.054 0.000 2.371 105 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 105 S C 2.118 176.764 174.600 0.078 0.000 1.029 105 S CA 0.823 59.063 58.200 0.066 0.000 0.978 105 S CB -0.232 63.026 63.200 0.097 0.000 0.833 105 S HN 0.205 nan 8.310 nan 0.000 0.466 106 M N 1.210 120.834 119.600 0.039 0.000 2.108 106 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 106 M C 2.229 178.519 176.300 -0.018 0.000 1.066 106 M CA 1.860 57.092 55.300 -0.114 0.000 1.107 106 M CB -1.399 30.938 32.600 -0.438 0.000 1.356 106 M HN 0.454 nan 8.290 nan 0.000 0.406 107 H N -0.080 119.016 119.070 0.043 0.000 2.357 107 H HA -0.082 4.474 4.556 -0.000 0.000 0.301 107 H C 2.122 177.527 175.328 0.127 0.000 1.082 107 H CA 1.791 57.942 56.048 0.172 0.000 1.342 107 H CB -0.054 29.820 29.762 0.186 0.000 1.389 107 H HN 0.252 nan 8.280 nan 0.000 0.511 108 K N 0.032 120.550 120.400 0.196 0.000 2.074 108 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 108 K C 2.022 178.702 176.600 0.133 0.000 1.048 108 K CA 1.594 57.962 56.287 0.135 0.000 0.926 108 K CB -0.243 32.310 32.500 0.088 0.000 0.713 108 K HN 0.200 nan 8.250 nan 0.000 0.444 109 L N 0.838 122.140 121.223 0.131 0.000 2.023 109 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 109 L C 2.154 179.166 176.870 0.237 0.000 1.073 109 L CA 1.557 56.499 54.840 0.170 0.000 0.745 109 L CB -0.350 41.785 42.059 0.126 0.000 0.900 109 L HN 0.177 nan 8.230 nan 0.000 0.435 110 M N -0.966 118.725 119.600 0.151 0.000 2.296 110 M HA -0.161 4.319 4.480 -0.000 0.000 0.265 110 M C 1.900 178.314 176.300 0.190 0.000 1.064 110 M CA 1.188 56.584 55.300 0.160 0.000 1.109 110 M CB -1.497 31.166 32.600 0.106 0.000 1.396 110 M HN 0.381 nan 8.290 nan 0.000 0.430 111 D N 0.944 121.422 120.400 0.131 0.000 2.265 111 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 111 D C 1.929 178.311 176.300 0.137 0.000 0.977 111 D CA 0.877 54.944 54.000 0.111 0.000 0.871 111 D CB 0.230 41.097 40.800 0.112 0.000 0.925 111 D HN 0.382 nan 8.370 nan 0.000 0.485 112 L N -0.720 120.621 121.223 0.195 0.000 2.341 112 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 112 L C 1.246 178.151 176.870 0.058 0.000 1.115 112 L CA 0.332 55.245 54.840 0.122 0.000 0.820 112 L CB -0.115 42.004 42.059 0.100 0.000 0.944 112 L HN -0.012 nan 8.230 nan 0.000 0.452 113 Y N -0.249 120.105 120.300 0.090 0.000 2.495 113 Y HA 0.122 4.672 4.550 -0.000 0.000 0.293 113 Y C 0.653 176.586 175.900 0.054 0.000 1.186 113 Y CA -0.928 57.238 58.100 0.110 0.000 1.266 113 Y CB -0.837 37.741 38.460 0.197 0.000 1.101 113 Y HN 0.121 nan 8.280 nan 0.000 0.517 114 N N 0.729 119.502 118.700 0.122 0.000 2.416 114 N HA -0.038 4.702 4.740 -0.000 0.000 0.246 114 N C 1.139 176.644 175.510 -0.009 0.000 1.260 114 N CA 0.197 53.278 53.050 0.053 0.000 0.897 114 N CB 0.740 39.251 38.487 0.041 0.000 1.110 114 N HN 0.164 nan 8.380 nan 0.000 0.439 115 E N -0.161 120.024 120.200 -0.024 0.000 2.152 115 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 115 E C 1.530 178.094 176.600 -0.061 0.000 0.983 115 E CA 0.874 57.236 56.400 -0.063 0.000 0.818 115 E CB -0.187 29.481 29.700 -0.053 0.000 0.758 115 E HN 0.669 nan 8.360 nan 0.000 0.467 116 S N -0.613 115.069 115.700 -0.030 0.000 2.447 116 S HA -0.059 4.411 4.470 -0.000 0.000 0.233 116 S C 1.914 176.509 174.600 -0.007 0.000 1.006 116 S CA 1.024 59.215 58.200 -0.014 0.000 0.957 116 S CB -0.136 63.064 63.200 0.001 0.000 0.773 116 S HN 0.033 nan 8.310 nan 0.000 0.507 117 S N 1.528 117.217 115.700 -0.018 0.000 2.470 117 S HA 0.094 4.564 4.470 -0.000 0.000 0.225 117 S C 0.578 175.171 174.600 -0.013 0.000 1.006 117 S CA 0.257 58.460 58.200 0.006 0.000 0.934 117 S CB -0.114 63.093 63.200 0.011 0.000 0.778 117 S HN 0.695 nan 8.310 nan 0.000 0.517 118 Q N 1.243 120.945 119.800 -0.163 0.000 2.626 118 Q HA 0.644 4.984 4.340 -0.000 0.000 0.239 118 Q C -0.881 175.042 176.000 -0.128 0.000 1.101 118 Q CA -0.382 55.199 55.803 -0.370 0.000 0.918 118 Q CB 1.197 29.411 28.738 -0.874 0.000 1.151 118 Q HN 0.278 nan 8.270 nan 0.000 0.531 119 A N 1.339 124.175 122.820 0.027 0.000 2.355 119 A HA 0.922 5.242 4.320 -0.000 0.000 0.317 119 A C 0.316 177.947 177.584 0.078 0.000 1.094 119 A CA -0.066 51.993 52.037 0.036 0.000 0.764 119 A CB 1.153 20.170 19.000 0.028 0.000 1.230 119 A HN 0.704 nan 8.150 nan 0.000 0.448 120 G N 1.483 110.317 108.800 0.056 0.000 2.814 120 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.677 120 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.677 120 G C 0.206 175.155 174.900 0.081 0.000 1.429 120 G CA -0.080 45.055 45.100 0.059 0.000 0.868 120 G HN 0.848 nan 8.290 nan 0.000 0.553 121 N N -0.163 118.572 118.700 0.059 0.000 2.573 121 N HA 0.028 4.768 4.740 -0.000 0.000 0.187 121 N C 0.554 176.098 175.510 0.057 0.000 1.107 121 N CA 1.386 54.471 53.050 0.058 0.000 0.918 121 N CB 0.072 38.579 38.487 0.033 0.000 0.966 121 N HN 0.508 nan 8.380 nan 0.000 0.448 122 S N 0.755 116.492 115.700 0.061 0.000 2.561 122 S HA 0.353 4.823 4.470 -0.000 0.000 0.303 122 S C -2.169 172.473 174.600 0.070 0.000 1.110 122 S CA -0.881 57.342 58.200 0.038 0.000 1.034 122 S CB 2.813 66.024 63.200 0.018 0.000 1.010 122 S HN 0.064 nan 8.310 nan 0.000 0.482 123 P HA 0.368 nan 4.420 nan 0.000 0.259 123 P C -0.615 176.574 177.300 -0.186 0.000 1.530 123 P CA -0.114 62.927 63.100 -0.099 0.000 1.022 123 P CB -0.104 31.495 31.700 -0.169 0.000 1.514 124 F N 0.772 120.720 119.950 -0.004 0.000 2.403 124 F HA 0.456 4.983 4.527 -0.000 0.000 0.326 124 F C 0.987 176.778 175.800 -0.015 0.000 1.081 124 F CA -0.300 57.694 58.000 -0.010 0.000 1.041 124 F CB 1.372 40.371 39.000 -0.001 0.000 1.234 124 F HN -0.238 nan 8.300 nan 0.000 0.503 125 E N 0.529 120.868 120.200 0.232 0.000 2.314 125 E HA 0.183 4.533 4.350 -0.000 0.000 0.272 125 E C -1.734 174.925 176.600 0.098 0.000 0.884 125 E CA -0.949 55.517 56.400 0.109 0.000 0.753 125 E CB 1.830 31.551 29.700 0.036 0.000 1.213 125 E HN 0.402 nan 8.360 nan 0.000 0.432 126 D N 2.100 122.540 120.400 0.068 0.000 2.339 126 D HA 0.123 4.763 4.640 -0.000 0.000 0.256 126 D C -0.490 175.833 176.300 0.038 0.000 1.214 126 D CA 0.276 54.312 54.000 0.059 0.000 0.877 126 D CB 0.543 41.374 40.800 0.053 0.000 1.111 126 D HN 0.287 nan 8.370 nan 0.000 0.478 127 c N 1.053 119.673 118.600 0.032 0.000 2.505 127 c HA 0.334 4.904 4.570 -0.000 0.000 0.358 127 c C 0.742 174.853 174.090 0.036 0.000 1.226 127 c CA -0.762 55.568 56.329 0.002 0.000 1.900 127 c CB 1.347 43.807 42.510 -0.082 0.000 2.306 127 c HN 0.509 nan 8.230 nan 0.000 0.512 128 S N 1.970 117.681 115.700 0.018 0.000 2.626 128 S HA -0.058 4.412 4.470 -0.000 0.000 0.303 128 S C 0.795 175.416 174.600 0.036 0.000 1.256 128 S CA 0.300 58.515 58.200 0.025 0.000 1.069 128 S CB 0.103 63.296 63.200 -0.011 0.000 0.807 128 S HN 0.696 nan 8.310 nan 0.000 0.500 129 D N 1.423 121.874 120.400 0.085 0.000 2.378 129 D HA -0.007 4.633 4.640 -0.000 0.000 0.227 129 D C 0.756 177.017 176.300 -0.064 0.000 1.012 129 D CA 0.726 54.801 54.000 0.125 0.000 0.905 129 D CB 0.216 41.253 40.800 0.395 0.000 0.895 129 D HN 0.465 nan 8.370 nan 0.000 0.532 130 T N 0.744 115.269 114.554 -0.048 0.000 2.876 130 T HA 0.323 4.673 4.350 -0.000 0.000 0.289 130 T C -2.826 171.795 174.700 -0.131 0.000 1.014 130 T CA -2.357 59.690 62.100 -0.089 0.000 0.986 130 T CB 2.193 71.057 68.868 -0.007 0.000 1.021 130 T HN -0.284 nan 8.240 nan 0.000 0.458 131 P HA 0.270 nan 4.420 nan 0.000 0.258 131 P C -0.902 176.368 177.300 -0.050 0.000 1.172 131 P CA 0.118 63.137 63.100 -0.136 0.000 0.762 131 P CB 0.204 31.708 31.700 -0.327 0.000 0.764 132 A N 3.222 126.002 122.820 -0.068 0.000 2.464 132 A HA 0.575 4.895 4.320 -0.000 0.000 0.268 132 A C -0.225 177.241 177.584 -0.198 0.000 1.244 132 A CA -0.421 51.431 52.037 -0.309 0.000 0.871 132 A CB 0.432 19.322 19.000 -0.183 0.000 1.400 132 A HN 0.394 nan 8.150 nan 0.000 0.455 133 D N -1.696 118.561 120.400 -0.238 0.000 2.423 133 D HA 0.468 5.108 4.640 -0.000 0.000 0.255 133 D C -0.398 175.939 176.300 0.062 0.000 1.174 133 D CA 0.075 54.082 54.000 0.012 0.000 1.008 133 D CB 0.164 41.032 40.800 0.114 0.000 1.101 133 D HN 0.346 nan 8.370 nan 0.000 0.516 134 Y N -0.206 120.260 120.300 0.276 0.000 2.546 134 Y HA 0.198 4.748 4.550 -0.000 0.000 0.351 134 Y C 0.551 176.580 175.900 0.215 0.000 1.266 134 Y CA -0.417 57.857 58.100 0.290 0.000 1.487 134 Y CB 0.312 39.013 38.460 0.402 0.000 1.365 134 Y HN 0.150 nan 8.280 nan 0.000 0.642 135 I N 1.571 122.375 120.570 0.391 0.000 2.497 135 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 135 I C -1.522 174.747 176.117 0.253 0.000 1.060 135 I CA -1.077 60.368 61.300 0.243 0.000 1.071 135 I CB 0.955 39.035 38.000 0.133 0.000 1.216 135 I HN 0.433 nan 8.210 nan 0.000 0.442 136 K N 7.042 127.585 120.400 0.238 0.000 2.264 136 K HA 0.444 4.764 4.320 -0.000 0.000 0.277 136 K C 0.081 176.772 176.600 0.151 0.000 1.067 136 K CA -0.433 56.011 56.287 0.262 0.000 0.900 136 K CB 1.119 33.764 32.500 0.242 0.000 1.124 136 K HN 0.475 nan 8.250 nan 0.000 0.469 137 R N 2.065 122.618 120.500 0.088 0.000 2.978 137 R HA 0.125 4.465 4.340 -0.000 0.000 0.298 137 R C 0.553 176.834 176.300 -0.031 0.000 1.296 137 R CA 0.068 56.091 56.100 -0.128 0.000 1.181 137 R CB 0.207 30.220 30.300 -0.478 0.000 1.348 137 R HN 1.020 nan 8.270 nan 0.000 0.585 138 G N 0.429 109.301 108.800 0.121 0.000 2.481 138 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.230 138 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.230 138 G C -0.970 174.051 174.900 0.201 0.000 1.210 138 G CA -0.389 44.779 45.100 0.113 0.000 0.936 138 G HN 0.318 nan 8.290 nan 0.000 0.583 139 D N 0.062 120.532 120.400 0.116 0.000 2.487 139 D HA 0.488 5.128 4.640 -0.000 0.000 0.262 139 D C 0.778 177.109 176.300 0.050 0.000 1.130 139 D CA -0.651 53.382 54.000 0.054 0.000 1.038 139 D CB 0.793 41.586 40.800 -0.013 0.000 1.142 139 D HN 0.394 nan 8.370 nan 0.000 0.575 140 L N 1.190 122.362 121.223 -0.085 0.000 2.650 140 L HA 0.102 4.442 4.340 -0.000 0.000 0.239 140 L C -0.028 176.598 176.870 -0.406 0.000 1.412 140 L CA 0.292 55.037 54.840 -0.159 0.000 1.219 140 L CB -0.719 41.271 42.059 -0.115 0.000 1.534 140 L HN 0.002 nan 8.230 nan 0.000 0.430 141 D N -0.897 119.250 120.400 -0.423 0.000 2.374 141 D HA 0.110 4.750 4.640 -0.000 0.000 0.239 141 D C 0.134 176.050 176.300 -0.641 0.000 0.991 141 D CA -0.456 53.186 54.000 -0.596 0.000 0.960 141 D CB 2.234 42.882 40.800 -0.253 0.000 1.284 141 D HN -0.001 nan 8.370 nan 0.000 0.512 142 D N -0.827 119.235 120.400 -0.563 0.000 2.340 142 D HA -0.052 4.587 4.640 -0.000 0.000 0.217 142 D C 1.261 177.487 176.300 -0.124 0.000 1.081 142 D CA 0.181 54.029 54.000 -0.254 0.000 0.842 142 D CB 0.230 41.017 40.800 -0.022 0.000 0.934 142 D HN 0.198 nan 8.370 nan 0.000 0.511 143 S N -1.265 114.357 115.700 -0.130 0.000 2.537 143 S HA -0.125 4.345 4.470 -0.000 0.000 0.240 143 S C 0.909 175.468 174.600 -0.069 0.000 0.981 143 S CA 0.175 58.330 58.200 -0.076 0.000 0.948 143 S CB -0.053 63.106 63.200 -0.067 0.000 0.759 143 S HN 0.389 nan 8.310 nan 0.000 0.531 144 Q N -0.597 119.150 119.800 -0.089 0.000 2.484 144 Q HA 0.585 4.925 4.340 -0.000 0.000 0.285 144 Q C 0.404 176.357 176.000 -0.079 0.000 1.097 144 Q CA -0.647 55.108 55.803 -0.080 0.000 0.802 144 Q CB 1.669 30.350 28.738 -0.095 0.000 1.444 144 Q HN 0.291 nan 8.270 nan 0.000 0.429 145 G N 0.527 109.287 108.800 -0.066 0.000 2.441 145 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.258 145 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.258 145 G C -0.422 174.432 174.900 -0.076 0.000 1.487 145 G CA -0.223 44.843 45.100 -0.057 0.000 1.058 145 G HN 0.531 nan 8.290 nan 0.000 0.552 146 Q N 1.049 120.809 119.800 -0.067 0.000 2.263 146 Q HA 0.065 4.405 4.340 -0.000 0.000 0.270 146 Q C 0.069 175.994 176.000 -0.125 0.000 1.104 146 Q CA 0.238 55.992 55.803 -0.082 0.000 0.909 146 Q CB 0.753 29.453 28.738 -0.064 0.000 1.214 146 Q HN 0.266 nan 8.270 nan 0.000 0.400 147 K N 2.903 123.198 120.400 -0.175 0.000 2.491 147 K HA -0.015 4.305 4.320 -0.000 0.000 0.279 147 K C 0.088 176.566 176.600 -0.204 0.000 1.026 147 K CA 0.320 56.449 56.287 -0.264 0.000 1.070 147 K CB 0.328 32.531 32.500 -0.495 0.000 0.887 147 K HN 0.284 nan 8.250 nan 0.000 0.481 148 K N 1.704 121.994 120.400 -0.183 0.000 2.349 148 K HA 0.214 4.534 4.320 -0.000 0.000 0.288 148 K C 0.080 176.595 176.600 -0.141 0.000 1.058 148 K CA -0.256 55.938 56.287 -0.156 0.000 0.953 148 K CB 0.963 33.399 32.500 -0.106 0.000 0.997 148 K HN 0.599 nan 8.250 nan 0.000 0.477 149 A N 2.564 125.266 122.820 -0.196 0.000 2.295 149 A HA 0.271 4.591 4.320 -0.000 0.000 0.318 149 A C -0.185 177.345 177.584 -0.090 0.000 1.134 149 A CA -0.743 51.215 52.037 -0.132 0.000 0.827 149 A CB 0.639 19.540 19.000 -0.165 0.000 1.136 149 A HN 0.849 nan 8.150 nan 0.000 0.493 150 c N 1.666 120.172 118.600 -0.156 0.000 2.637 150 c HA 0.289 4.858 4.570 -0.000 0.000 0.418 150 c C 1.242 175.408 174.090 0.127 0.000 1.319 150 c CA -0.277 55.931 56.329 -0.202 0.000 1.949 150 c CB -0.876 41.134 42.510 -0.834 0.000 2.639 150 c HN 0.885 nan 8.230 nan 0.000 0.594 151 R N 1.421 122.067 120.500 0.243 0.000 2.694 151 R HA 0.396 4.736 4.340 -0.000 0.000 0.268 151 R C -0.739 175.790 176.300 0.382 0.000 1.061 151 R CA 0.193 56.409 56.100 0.193 0.000 1.133 151 R CB 0.436 30.756 30.300 0.035 0.000 1.020 151 R HN 0.664 nan 8.270 nan 0.000 0.475 152 F N 0.373 120.438 119.950 0.191 0.000 2.617 152 F HA 0.245 4.772 4.527 -0.000 0.000 0.325 152 F C -0.920 175.062 175.800 0.303 0.000 1.179 152 F CA -0.409 57.793 58.000 0.337 0.000 0.965 152 F CB 1.762 41.011 39.000 0.414 0.000 1.232 152 F HN 0.367 nan 8.300 nan 0.000 0.461 153 S N 5.529 121.197 115.700 -0.053 0.000 2.489 153 S HA 0.238 4.708 4.470 -0.000 0.000 0.277 153 S C 1.196 175.731 174.600 -0.110 0.000 1.230 153 S CA -0.822 57.361 58.200 -0.027 0.000 1.053 153 S CB 1.100 64.251 63.200 -0.080 0.000 0.955 153 S HN 0.797 nan 8.310 nan 0.000 0.488 154 R N 2.729 123.266 120.500 0.062 0.000 2.293 154 R HA 0.006 4.345 4.340 -0.000 0.000 0.219 154 R C 1.209 177.496 176.300 -0.020 0.000 1.091 154 R CA 1.128 57.274 56.100 0.077 0.000 1.004 154 R CB -0.450 29.919 30.300 0.114 0.000 0.865 154 R HN 0.552 nan 8.270 nan 0.000 0.469 155 M N -0.530 119.004 119.600 -0.110 0.000 2.476 155 M HA -0.015 4.465 4.480 -0.000 0.000 0.262 155 M C 0.886 177.034 176.300 -0.254 0.000 1.079 155 M CA 1.311 56.491 55.300 -0.201 0.000 1.104 155 M CB -0.139 32.300 32.600 -0.269 0.000 1.409 155 M HN 0.196 nan 8.290 nan 0.000 0.467 156 W N 0.723 121.890 121.300 -0.223 0.000 2.525 156 W HA -0.001 4.659 4.660 -0.000 0.000 0.259 156 W C 0.212 176.675 176.519 -0.093 0.000 1.253 156 W CA 0.181 57.409 57.345 -0.196 0.000 1.262 156 W CB -0.105 29.141 29.460 -0.357 0.000 1.122 156 W HN 0.051 nan 8.180 nan 0.000 0.607 157 L N 2.527 123.816 121.223 0.110 0.000 2.389 157 L HA 0.168 4.508 4.340 -0.000 0.000 0.265 157 L C 0.471 177.258 176.870 -0.138 0.000 1.167 157 L CA -0.409 54.479 54.840 0.081 0.000 1.045 157 L CB -0.518 41.615 42.059 0.123 0.000 1.351 157 L HN -0.284 nan 8.230 nan 0.000 0.419 158 K N 1.722 121.943 120.400 -0.299 0.000 2.380 158 K HA 0.048 4.368 4.320 -0.000 0.000 0.267 158 K C 0.802 176.864 176.600 -0.896 0.000 0.990 158 K CA 0.164 56.124 56.287 -0.545 0.000 0.946 158 K CB 0.377 32.585 32.500 -0.486 0.000 0.937 158 K HN 0.527 nan 8.250 nan 0.000 0.491 159 N N -2.032 116.333 118.700 -0.558 0.000 2.887 159 N HA -0.295 4.445 4.740 -0.000 0.000 0.219 159 N C -0.048 175.327 175.510 -0.226 0.000 0.855 159 N CA 1.932 54.745 53.050 -0.395 0.000 1.164 159 N CB -0.867 37.349 38.487 -0.452 0.000 0.969 159 N HN 0.863 nan 8.380 nan 0.000 0.610 170 Y N 0.203 120.582 120.300 0.131 0.000 2.645 170 Y HA 0.625 5.175 4.550 -0.000 0.000 0.341 170 Y C 1.338 177.233 175.900 -0.008 0.000 1.234 170 Y CA 0.148 58.289 58.100 0.068 0.000 1.352 170 Y CB 0.882 39.395 38.460 0.088 0.000 1.556 170 Y HN 0.752 nan 8.280 nan 0.000 0.607 171 A N 1.018 123.942 122.820 0.174 0.000 2.594 171 A HA 0.047 4.367 4.320 -0.000 0.000 0.291 171 A C 0.951 178.476 177.584 -0.100 0.000 1.374 171 A CA -0.087 51.978 52.037 0.046 0.000 1.025 171 A CB -0.984 18.069 19.000 0.089 0.000 1.072 171 A HN 0.754 nan 8.150 nan 0.000 0.555 172 E N 2.449 122.522 120.200 -0.212 0.000 2.204 172 E HA 0.074 4.424 4.350 -0.000 0.000 0.195 172 E C 0.847 177.363 176.600 -0.141 0.000 0.990 172 E CA 1.089 57.160 56.400 -0.548 0.000 0.821 172 E CB -0.186 29.287 29.700 -0.379 0.000 0.750 172 E HN 0.570 nan 8.360 nan 0.000 0.477 173 G N -0.172 108.629 108.800 0.003 0.000 2.643 173 G HA2 0.513 4.473 3.960 -0.000 0.000 0.305 173 G HA3 0.513 4.473 3.960 -0.000 0.000 0.305 173 G C -1.261 173.704 174.900 0.108 0.000 1.387 173 G CA -1.164 43.983 45.100 0.078 0.000 0.982 173 G HN 0.039 nan 8.290 nan 0.000 0.501 174 K N 1.062 121.556 120.400 0.156 0.000 5.420 174 K HA -0.125 4.195 4.320 -0.000 0.000 0.407 174 K C -2.517 174.191 176.600 0.180 0.000 1.074 174 K CA 0.181 56.561 56.287 0.154 0.000 1.247 174 K CB -1.161 31.399 32.500 0.099 0.000 1.725 174 K HN 0.453 nan 8.250 nan 0.000 0.408 175 P HA -0.100 nan 4.420 nan 0.000 0.269 175 P C 0.107 177.518 177.300 0.185 0.000 1.205 175 P CA -0.303 62.876 63.100 0.131 0.000 0.780 175 P CB 0.597 32.332 31.700 0.058 0.000 0.858 176 c N 3.621 122.309 118.600 0.145 0.000 2.878 176 c HA 0.253 4.823 4.570 -0.000 0.000 0.313 176 c C 0.005 174.183 174.090 0.147 0.000 1.397 176 c CA -0.501 55.932 56.329 0.173 0.000 1.636 176 c CB -1.677 40.958 42.510 0.207 0.000 2.075 176 c HN 0.280 nan 8.230 nan 0.000 0.518 177 V N 2.782 122.799 119.914 0.172 0.000 2.814 177 V HA 0.070 4.190 4.120 -0.000 0.000 0.307 177 V C 0.414 176.617 176.094 0.181 0.000 1.089 177 V CA 0.591 62.978 62.300 0.145 0.000 1.212 177 V CB 0.757 32.693 31.823 0.188 0.000 0.912 177 V HN 0.419 nan 8.190 nan 0.000 0.497 178 V N 4.293 124.309 119.914 0.171 0.000 2.378 178 V HA 0.695 4.815 4.120 -0.000 0.000 0.288 178 V C 0.462 176.758 176.094 0.337 0.000 1.016 178 V CA -0.343 62.082 62.300 0.208 0.000 0.840 178 V CB 1.203 33.095 31.823 0.115 0.000 0.994 178 V HN 1.083 nan 8.190 nan 0.000 0.431 179 A N 4.949 128.023 122.820 0.423 0.000 2.257 179 A HA 0.880 5.200 4.320 -0.000 0.000 0.289 179 A C -0.076 177.801 177.584 0.489 0.000 1.095 179 A CA -0.428 51.985 52.037 0.626 0.000 0.836 179 A CB 1.063 20.350 19.000 0.478 0.000 1.111 179 A HN 0.776 nan 8.150 nan 0.000 0.497 180 K N 0.472 121.176 120.400 0.506 0.000 2.569 180 K HA 0.373 4.693 4.320 -0.000 0.000 0.259 180 K C -2.468 174.184 176.600 0.087 0.000 0.932 180 K CA -0.597 55.870 56.287 0.300 0.000 0.833 180 K CB 1.310 33.944 32.500 0.224 0.000 1.340 180 K HN 0.571 nan 8.250 nan 0.000 0.429 181 L N 3.755 124.828 121.223 -0.250 0.000 2.264 181 L HA 0.396 4.736 4.340 -0.000 0.000 0.289 181 L C -0.633 176.158 176.870 -0.133 0.000 1.044 181 L CA -0.156 54.495 54.840 -0.314 0.000 0.807 181 L CB 0.855 42.512 42.059 -0.671 0.000 1.192 181 L HN 0.549 nan 8.230 nan 0.000 0.425 182 N N 4.005 122.656 118.700 -0.082 0.000 2.412 182 N HA 0.062 4.802 4.740 -0.000 0.000 0.258 182 N C -0.379 175.087 175.510 -0.073 0.000 1.236 182 N CA 0.341 53.354 53.050 -0.061 0.000 0.882 182 N CB 0.358 38.811 38.487 -0.058 0.000 1.066 182 N HN 0.484 nan 8.380 nan 0.000 0.465 183 R N 2.005 122.468 120.500 -0.061 0.000 2.442 183 R HA 0.363 4.703 4.340 -0.000 0.000 0.291 183 R C -0.167 176.156 176.300 0.039 0.000 1.069 183 R CA 0.098 56.162 56.100 -0.061 0.000 1.022 183 R CB 0.434 30.546 30.300 -0.313 0.000 0.976 183 R HN 0.511 nan 8.270 nan 0.000 0.443 184 I N 4.199 124.843 120.570 0.123 0.000 2.512 184 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 184 I C -0.006 176.234 176.117 0.205 0.000 1.069 184 I CA -0.725 60.636 61.300 0.102 0.000 1.056 184 I CB 2.070 40.001 38.000 -0.115 0.000 1.229 184 I HN 0.454 nan 8.210 nan 0.000 0.429 185 I N 6.006 126.642 120.570 0.110 0.000 2.741 185 I HA 0.063 4.233 4.170 -0.000 0.000 0.288 185 I C 1.449 177.539 176.117 -0.045 0.000 1.192 185 I CA 0.987 62.251 61.300 -0.059 0.000 1.426 185 I CB 0.181 38.084 38.000 -0.161 0.000 1.367 185 I HN 1.014 nan 8.210 nan 0.000 0.563 186 G N 5.356 114.070 108.800 -0.143 0.000 2.148 186 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.254 186 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.254 186 G C 0.062 174.940 174.900 -0.038 0.000 0.981 186 G CA -0.379 44.626 45.100 -0.159 0.000 0.670 186 G HN 0.531 nan 8.290 nan 0.000 0.528 187 F N 1.392 121.261 119.950 -0.135 0.000 2.420 187 F HA 0.647 5.174 4.527 -0.000 0.000 0.352 187 F C -0.031 175.641 175.800 -0.213 0.000 1.108 187 F CA -1.396 56.556 58.000 -0.080 0.000 1.162 187 F CB 0.488 39.470 39.000 -0.031 0.000 1.118 187 F HN 0.081 nan 8.300 nan 0.000 0.510 188 Y N 7.260 127.045 120.300 -0.860 0.000 2.717 188 Y HA 0.314 4.864 4.550 -0.000 0.000 0.329 188 Y C -2.120 173.194 175.900 -0.976 0.000 1.017 188 Y CA -2.961 54.627 58.100 -0.853 0.000 1.275 188 Y CB 0.182 38.104 38.460 -0.897 0.000 1.109 188 Y HN 0.411 nan 8.280 nan 0.000 0.511 189 P HA 0.053 nan 4.420 nan 0.000 0.265 189 P C -0.890 176.366 177.300 -0.074 0.000 1.222 189 P CA -0.145 62.713 63.100 -0.403 0.000 0.767 189 P CB 0.711 32.224 31.700 -0.312 0.000 0.801 190 K N 5.864 126.233 120.400 -0.053 0.000 2.293 190 K HA 0.436 4.756 4.320 -0.000 0.000 0.267 190 K C -2.421 174.199 176.600 0.033 0.000 1.010 190 K CA -2.197 54.114 56.287 0.041 0.000 0.875 190 K CB 1.032 33.537 32.500 0.008 0.000 1.106 190 K HN 0.285 nan 8.250 nan 0.000 0.450 191 P HA 0.044 nan 4.420 nan 0.000 0.272 191 P C -0.477 176.834 177.300 0.018 0.000 1.230 191 P CA -0.349 62.773 63.100 0.037 0.000 0.788 191 P CB 0.565 32.273 31.700 0.014 0.000 0.949 192 L N 1.415 122.658 121.223 0.034 0.000 2.426 192 L HA 0.193 4.533 4.340 -0.000 0.000 0.271 192 L C 0.887 177.746 176.870 -0.019 0.000 1.169 192 L CA -0.213 54.637 54.840 0.017 0.000 0.836 192 L CB 0.114 42.195 42.059 0.036 0.000 1.112 192 L HN 0.237 nan 8.230 nan 0.000 0.465 193 K N 1.462 121.846 120.400 -0.027 0.000 2.174 193 K HA 0.116 4.436 4.320 -0.000 0.000 0.275 193 K C 0.390 176.967 176.600 -0.039 0.000 1.015 193 K CA -0.144 56.116 56.287 -0.045 0.000 0.933 193 K CB 0.454 32.926 32.500 -0.047 0.000 1.025 193 K HN 0.557 nan 8.250 nan 0.000 0.463 194 N N 1.068 119.740 118.700 -0.046 0.000 3.115 194 N HA -0.045 4.695 4.740 -0.000 0.000 0.305 194 N C -0.281 175.210 175.510 -0.032 0.000 1.305 194 N CA -0.144 52.882 53.050 -0.039 0.000 1.154 194 N CB 0.181 38.645 38.487 -0.040 0.000 1.454 194 N HN 0.341 nan 8.380 nan 0.000 0.551 195 T N -0.698 113.839 114.554 -0.028 0.000 2.809 195 T HA -0.081 4.269 4.350 -0.000 0.000 0.260 195 T C 1.433 176.122 174.700 -0.018 0.000 1.039 195 T CA 1.553 63.640 62.100 -0.022 0.000 1.141 195 T CB -0.007 68.850 68.868 -0.019 0.000 0.869 195 T HN 0.653 nan 8.240 nan 0.000 0.437 196 T N -0.027 114.518 114.554 -0.016 0.000 2.688 196 T HA 0.488 4.837 4.350 -0.000 0.000 0.249 196 T C -0.895 173.794 174.700 -0.017 0.000 0.944 196 T CA -0.946 61.147 62.100 -0.013 0.000 1.058 196 T CB 0.158 69.022 68.868 -0.006 0.000 1.673 196 T HN -0.080 nan 8.240 nan 0.000 0.565 197 D N 0.217 120.609 120.400 -0.015 0.000 2.344 197 D HA 0.616 5.256 4.640 -0.000 0.000 0.244 197 D C -0.525 175.756 176.300 -0.032 0.000 1.134 197 D CA -0.074 53.913 54.000 -0.021 0.000 0.930 197 D CB 0.396 41.188 40.800 -0.013 0.000 1.175 197 D HN 0.451 nan 8.370 nan 0.000 0.437 198 L N 1.268 122.460 121.223 -0.051 0.000 2.376 198 L HA 0.358 4.698 4.340 -0.000 0.000 0.258 198 L C -1.800 175.008 176.870 -0.104 0.000 1.013 198 L CA -1.784 53.000 54.840 -0.094 0.000 0.822 198 L CB 2.041 44.028 42.059 -0.121 0.000 1.388 198 L HN 0.198 nan 8.230 nan 0.000 0.413 199 P HA -0.159 nan 4.420 nan 0.000 0.210 199 P C -0.072 177.168 177.300 -0.101 0.000 1.189 199 P CA 1.049 64.080 63.100 -0.116 0.000 0.920 199 P CB 0.028 31.632 31.700 -0.160 0.000 0.782 200 E N 0.476 120.582 120.200 -0.155 0.000 2.676 200 E HA 0.103 4.453 4.350 -0.000 0.000 0.318 200 E C -0.195 176.358 176.600 -0.079 0.000 1.514 200 E CA -0.340 56.004 56.400 -0.094 0.000 1.667 200 E CB -1.296 28.345 29.700 -0.098 0.000 1.336 200 E HN 0.125 nan 8.360 nan 0.000 0.492 201 E N 1.760 121.922 120.200 -0.062 0.000 3.298 201 E HA -0.159 4.191 4.350 -0.000 0.000 0.224 201 E C 0.325 176.906 176.600 -0.032 0.000 1.033 201 E CA 0.260 56.632 56.400 -0.047 0.000 0.929 201 E CB -0.523 29.159 29.700 -0.030 0.000 0.920 201 E HN 0.562 nan 8.360 nan 0.000 0.564 202 L N 1.852 123.054 121.223 -0.035 0.000 4.988 202 L HA -0.345 3.995 4.340 -0.000 0.000 0.439 202 L C 0.127 176.999 176.870 0.004 0.000 1.080 202 L CA 2.290 57.120 54.840 -0.016 0.000 1.018 202 L CB -1.509 40.543 42.059 -0.011 0.000 1.945 202 L HN 0.809 nan 8.230 nan 0.000 0.782 203 Q N -0.115 119.685 119.800 0.000 0.000 2.297 203 Q HA 0.545 4.884 4.340 -0.000 0.000 0.267 203 Q C 1.173 177.199 176.000 0.043 0.000 1.006 203 Q CA 0.353 56.166 55.803 0.017 0.000 0.896 203 Q CB 0.863 29.605 28.738 0.007 0.000 1.186 203 Q HN 0.922 nan 8.270 nan 0.000 0.392 204 A N 3.057 125.920 122.820 0.071 0.000 2.748 204 A HA -0.323 3.997 4.320 -0.000 0.000 0.297 204 A C 0.069 177.781 177.584 0.214 0.000 1.508 204 A CA 1.088 53.211 52.037 0.143 0.000 0.799 204 A CB -2.268 16.788 19.000 0.093 0.000 1.011 204 A HN 0.961 nan 8.150 nan 0.000 0.500 205 N N -0.362 118.421 118.700 0.139 0.000 2.434 205 N HA 0.150 4.890 4.740 -0.000 0.000 0.273 205 N C -0.106 175.493 175.510 0.148 0.000 1.210 205 N CA -0.281 52.834 53.050 0.108 0.000 0.992 205 N CB -0.053 38.452 38.487 0.031 0.000 1.355 205 N HN 0.429 nan 8.380 nan 0.000 0.495 206 Y N 4.131 124.449 120.300 0.029 0.000 3.040 206 Y HA 0.020 4.570 4.550 -0.000 0.000 0.392 206 Y C 1.703 177.551 175.900 -0.087 0.000 1.105 206 Y CA -0.067 58.011 58.100 -0.037 0.000 1.950 206 Y CB -1.123 37.211 38.460 -0.209 0.000 2.014 206 Y HN 0.608 nan 8.280 nan 0.000 0.433 207 N N -0.102 118.540 118.700 -0.096 0.000 2.171 207 N HA -0.348 4.392 4.740 -0.000 0.000 0.200 207 N C 1.706 177.065 175.510 -0.252 0.000 0.991 207 N CA 1.864 54.830 53.050 -0.141 0.000 0.906 207 N CB 0.136 38.538 38.487 -0.142 0.000 1.060 207 N HN 0.511 nan 8.380 nan 0.000 0.510 208 Q N -1.038 118.476 119.800 -0.477 0.000 2.230 208 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 208 Q C 0.269 175.698 176.000 -0.951 0.000 0.963 208 Q CA 1.236 56.527 55.803 -0.854 0.000 0.866 208 Q CB 0.242 28.200 28.738 -1.300 0.000 0.931 208 Q HN 0.689 nan 8.270 nan 0.000 0.452 209 Y N -1.887 118.369 120.300 -0.073 0.000 2.779 209 Y HA 0.300 4.850 4.550 -0.000 0.000 0.251 209 Y C -0.270 175.672 175.900 0.070 0.000 1.145 209 Y CA -0.438 57.667 58.100 0.009 0.000 1.201 209 Y CB 1.232 39.741 38.460 0.081 0.000 1.281 209 Y HN -0.318 nan 8.280 nan 0.000 0.563 210 V N 1.858 121.863 119.914 0.151 0.000 2.577 210 V HA 0.305 4.425 4.120 -0.000 0.000 0.303 210 V C -0.972 175.188 176.094 0.110 0.000 1.042 210 V CA -0.880 61.484 62.300 0.106 0.000 0.872 210 V CB 2.574 34.412 31.823 0.026 0.000 0.998 210 V HN 0.058 nan 8.190 nan 0.000 0.423 211 L N 9.125 130.447 121.223 0.165 0.000 2.282 211 L HA 0.526 4.866 4.340 -0.000 0.000 0.287 211 L C -2.049 174.945 176.870 0.208 0.000 1.075 211 L CA -1.400 53.563 54.840 0.206 0.000 0.839 211 L CB 1.086 43.306 42.059 0.269 0.000 1.219 211 L HN 0.424 nan 8.230 nan 0.000 0.434 212 P HA 0.142 nan 4.420 nan 0.000 0.272 212 P C -1.254 176.134 177.300 0.147 0.000 1.230 212 P CA -0.493 62.670 63.100 0.105 0.000 0.788 212 P CB 1.425 33.181 31.700 0.093 0.000 0.949 213 L N 2.044 123.244 121.223 -0.038 0.000 2.504 213 L HA 0.474 4.814 4.340 -0.000 0.000 0.265 213 L C -0.630 176.077 176.870 -0.271 0.000 0.975 213 L CA -0.520 54.267 54.840 -0.087 0.000 0.864 213 L CB 1.166 43.136 42.059 -0.148 0.000 1.212 213 L HN 0.306 nan 8.230 nan 0.000 0.416 214 R N 4.776 125.279 120.500 0.005 0.000 2.360 214 R HA 0.630 4.970 4.340 -0.000 0.000 0.318 214 R C -1.194 175.197 176.300 0.151 0.000 0.950 214 R CA -0.459 55.652 56.100 0.017 0.000 0.837 214 R CB 0.848 31.247 30.300 0.166 0.000 1.165 214 R HN 0.790 nan 8.270 nan 0.000 0.458 215 c N 3.397 122.173 118.600 0.292 0.000 2.466 215 c HA 0.854 5.424 4.570 -0.000 0.000 0.379 215 c C 0.563 174.805 174.090 0.253 0.000 1.251 215 c CA -0.281 56.233 56.329 0.307 0.000 2.263 215 c CB 0.637 43.435 42.510 0.480 0.000 2.511 215 c HN 0.929 nan 8.230 nan 0.000 0.573 216 A N 1.386 124.311 122.820 0.175 0.000 2.525 216 A HA 0.980 5.300 4.320 -0.000 0.000 0.291 216 A C -0.577 177.052 177.584 0.074 0.000 1.268 216 A CA -0.030 52.079 52.037 0.119 0.000 0.712 216 A CB 0.427 19.478 19.000 0.085 0.000 1.320 216 A HN 1.273 nan 8.150 nan 0.000 0.456 224 E N 0.567 120.767 120.200 -0.000 0.000 3.065 224 E HA -0.202 4.148 4.350 -0.000 0.000 0.277 224 E C -0.946 175.655 176.600 0.002 0.000 1.008 224 E CA 1.575 57.974 56.400 -0.003 0.000 0.864 224 E CB -0.740 28.955 29.700 -0.007 0.000 1.439 224 E HN 0.541 nan 8.360 nan 0.000 0.445 225 K N 0.970 121.374 120.400 0.006 0.000 2.081 225 K HA 0.068 4.388 4.320 -0.000 0.000 0.230 225 K C 0.022 176.628 176.600 0.009 0.000 1.199 225 K CA 0.103 56.398 56.287 0.013 0.000 1.130 225 K CB 0.081 32.589 32.500 0.014 0.000 1.386 225 K HN 0.172 nan 8.250 nan 0.000 0.280 226 I N 1.392 121.966 120.570 0.007 0.000 2.859 226 I HA 0.267 4.437 4.170 -0.000 0.000 0.296 226 I C 0.499 176.622 176.117 0.011 0.000 1.300 226 I CA -0.302 61.000 61.300 0.003 0.000 1.020 226 I CB 0.342 38.339 38.000 -0.006 0.000 1.823 226 I HN 0.464 nan 8.210 nan 0.000 0.599 227 G N 1.044 109.859 108.800 0.024 0.000 2.753 227 G HA2 0.541 4.501 3.960 -0.000 0.000 0.303 227 G HA3 0.541 4.501 3.960 -0.000 0.000 0.303 227 G C -1.208 173.712 174.900 0.033 0.000 1.242 227 G CA -0.434 44.694 45.100 0.047 0.000 0.810 227 G HN 0.099 nan 8.290 nan 0.000 0.515 228 S N 0.094 115.818 115.700 0.039 0.000 2.441 228 S HA 0.305 4.775 4.470 -0.000 0.000 0.187 228 S C -0.462 174.063 174.600 -0.125 0.000 0.917 228 S CA -0.643 57.539 58.200 -0.031 0.000 1.078 228 S CB -0.653 62.530 63.200 -0.029 0.000 1.379 228 S HN 1.071 nan 8.310 nan 0.000 0.399 229 I N 1.405 121.858 120.570 -0.196 0.000 2.533 229 I HA 0.591 4.761 4.170 -0.000 0.000 0.284 229 I C -0.092 175.608 176.117 -0.695 0.000 1.109 229 I CA 0.236 61.235 61.300 -0.502 0.000 1.412 229 I CB 0.466 38.206 38.000 -0.432 0.000 1.396 229 I HN 0.425 nan 8.210 nan 0.000 0.543 230 E N 5.584 125.212 120.200 -0.954 0.000 2.260 230 E HA 0.445 4.795 4.350 -0.000 0.000 0.266 230 E C -1.729 174.135 176.600 -1.226 0.000 0.887 230 E CA -0.623 55.231 56.400 -0.910 0.000 0.777 230 E CB 1.797 31.141 29.700 -0.594 0.000 1.205 230 E HN 0.526 nan 8.360 nan 0.000 0.414 231 Y N 1.742 121.594 120.300 -0.746 0.000 2.387 231 Y HA 0.557 5.107 4.550 -0.000 0.000 0.336 231 Y C -0.434 174.993 175.900 -0.788 0.000 1.067 231 Y CA -0.939 56.769 58.100 -0.654 0.000 1.114 231 Y CB 0.907 39.172 38.460 -0.326 0.000 1.208 231 Y HN 0.369 nan 8.280 nan 0.000 0.458 232 F N 0.620 120.634 119.950 0.106 0.000 2.551 232 F HA 0.868 5.395 4.527 -0.000 0.000 0.316 232 F C 0.455 176.306 175.800 0.085 0.000 1.089 232 F CA -1.082 56.967 58.000 0.080 0.000 0.915 232 F CB 2.233 41.272 39.000 0.065 0.000 1.186 232 F HN 0.632 nan 8.300 nan 0.000 0.456 233 G N 1.123 110.095 108.800 0.287 0.000 2.494 233 G HA2 0.344 4.304 3.960 -0.000 0.000 0.308 233 G HA3 0.344 4.304 3.960 -0.000 0.000 0.308 233 G C -2.229 172.759 174.900 0.147 0.000 1.263 233 G CA -0.948 44.271 45.100 0.197 0.000 0.840 233 G HN 0.566 nan 8.290 nan 0.000 0.479 234 L N 1.702 122.917 121.223 -0.013 0.000 2.410 234 L HA 0.455 4.795 4.340 -0.000 0.000 0.273 234 L C 1.613 178.264 176.870 -0.365 0.000 1.144 234 L CA 2.116 56.679 54.840 -0.462 0.000 0.863 234 L CB 0.056 41.942 42.059 -0.289 0.000 1.140 234 L HN 2.038 nan 8.230 nan 0.000 0.463 235 G N 3.588 111.964 108.800 -0.707 0.000 2.168 235 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.263 235 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 235 G C 1.035 176.004 174.900 0.114 0.000 0.977 235 G CA 0.580 45.608 45.100 -0.120 0.000 0.659 235 G HN 1.882 nan 8.290 nan 0.000 0.533 236 G N -2.339 106.539 108.800 0.131 0.000 2.179 236 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 236 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 236 G C 0.360 175.197 174.900 -0.104 0.000 0.977 236 G CA 0.826 45.957 45.100 0.051 0.000 0.641 236 G HN 1.287 nan 8.290 nan 0.000 0.533 237 Y N 0.104 120.370 120.300 -0.057 0.000 2.307 237 Y HA 0.532 5.082 4.550 -0.000 0.000 0.324 237 Y C 1.129 176.969 175.900 -0.100 0.000 1.238 237 Y CA -0.008 58.037 58.100 -0.091 0.000 1.280 237 Y CB 1.338 39.707 38.460 -0.151 0.000 1.248 237 Y HN 0.293 nan 8.280 nan 0.000 0.508 238 A N 2.123 124.957 122.820 0.024 0.000 3.117 238 A HA 0.577 4.897 4.320 -0.000 0.000 0.255 238 A C 0.565 178.022 177.584 -0.212 0.000 1.583 238 A CA 0.666 52.612 52.037 -0.152 0.000 1.234 238 A CB -1.233 17.569 19.000 -0.330 0.000 1.076 238 A HN 0.877 nan 8.150 nan 0.000 0.653 239 G N -0.945 107.733 108.800 -0.204 0.000 2.731 239 G HA2 0.578 4.538 3.960 -0.000 0.000 0.309 239 G HA3 0.578 4.538 3.960 -0.000 0.000 0.309 239 G C -1.355 173.279 174.900 -0.443 0.000 1.273 239 G CA -0.635 44.306 45.100 -0.266 0.000 0.798 239 G HN 0.113 nan 8.290 nan 0.000 0.509 240 F N 1.818 121.800 119.950 0.054 0.000 2.449 240 F HA 0.456 4.983 4.527 -0.000 0.000 0.342 240 F C -1.897 173.980 175.800 0.129 0.000 1.127 240 F CA -2.170 55.874 58.000 0.073 0.000 0.975 240 F CB 2.393 41.477 39.000 0.139 0.000 1.146 240 F HN 0.029 nan 8.300 nan 0.000 0.444 241 P HA 0.027 nan 4.420 nan 0.000 0.266 241 P C 0.438 178.029 177.300 0.485 0.000 1.215 241 P CA -0.161 63.096 63.100 0.262 0.000 0.763 241 P CB 1.133 32.964 31.700 0.217 0.000 0.806 242 L N 3.188 124.661 121.223 0.417 0.000 2.549 242 L HA -0.143 4.197 4.340 -0.000 0.000 0.229 242 L C 2.442 179.649 176.870 0.562 0.000 1.158 242 L CA 1.492 56.639 54.840 0.511 0.000 0.842 242 L CB -1.209 40.924 42.059 0.124 0.000 0.952 242 L HN 0.463 nan 8.230 nan 0.000 0.452 243 Q N -2.501 117.552 119.800 0.422 0.000 2.482 243 Q HA -0.134 4.206 4.340 -0.000 0.000 0.209 243 Q C 0.729 176.832 176.000 0.172 0.000 0.961 243 Q CA 0.962 56.921 55.803 0.260 0.000 0.945 243 Q CB -0.289 28.516 28.738 0.112 0.000 1.012 243 Q HN 0.412 nan 8.270 nan 0.000 0.515 244 Y N -0.220 120.138 120.300 0.097 0.000 2.493 244 Y HA 0.268 4.818 4.550 -0.000 0.000 0.275 244 Y C -0.471 175.242 175.900 -0.311 0.000 1.183 244 Y CA -0.438 57.572 58.100 -0.150 0.000 1.258 244 Y CB 0.284 38.531 38.460 -0.355 0.000 1.108 244 Y HN 0.041 nan 8.280 nan 0.000 0.521 245 Y N 0.120 120.648 120.300 0.380 0.000 2.545 245 Y HA 0.508 5.058 4.550 -0.000 0.000 0.348 245 Y C -2.472 173.471 175.900 0.072 0.000 1.002 245 Y CA -3.274 54.955 58.100 0.214 0.000 1.039 245 Y CB 1.590 40.156 38.460 0.177 0.000 1.271 245 Y HN -0.228 nan 8.280 nan 0.000 0.467 246 P HA 0.043 nan 4.420 nan 0.000 0.281 246 P C -1.234 176.130 177.300 0.105 0.000 1.249 246 P CA -0.286 62.702 63.100 -0.187 0.000 0.810 246 P CB 1.029 32.283 31.700 -0.742 0.000 1.008 247 Y N 1.886 122.148 120.300 -0.064 0.000 2.442 247 Y HA 0.075 4.625 4.550 -0.000 0.000 0.330 247 Y C 0.276 176.081 175.900 -0.159 0.000 1.129 247 Y CA -0.145 57.822 58.100 -0.221 0.000 1.365 247 Y CB 0.136 38.411 38.460 -0.309 0.000 1.233 247 Y HN 0.286 nan 8.280 nan 0.000 0.529 248 Y N 3.727 123.660 120.300 -0.611 0.000 2.457 248 Y HA 0.346 4.896 4.550 -0.000 0.000 0.263 248 Y C 1.216 176.706 175.900 -0.684 0.000 1.164 248 Y CA 0.318 58.117 58.100 -0.500 0.000 1.274 248 Y CB -0.011 38.280 38.460 -0.281 0.000 1.097 248 Y HN 0.890 nan 8.280 nan 0.000 0.523 249 G N 0.397 108.376 108.800 -1.369 0.000 2.690 249 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.686 249 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.686 249 G C 0.601 175.240 174.900 -0.435 0.000 1.277 249 G CA -0.143 44.365 45.100 -0.987 0.000 0.799 249 G HN 0.224 nan 8.290 nan 0.000 0.613 250 K N -0.048 120.295 120.400 -0.095 0.000 2.103 250 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 250 K C 2.488 179.106 176.600 0.030 0.000 1.048 250 K CA 1.658 57.984 56.287 0.065 0.000 0.930 250 K CB -0.136 32.420 32.500 0.093 0.000 0.716 250 K HN 0.405 nan 8.250 nan 0.000 0.444 251 R N 0.747 121.256 120.500 0.016 0.000 2.090 251 R HA -0.017 4.323 4.340 -0.000 0.000 0.228 251 R C 1.984 178.332 176.300 0.081 0.000 1.110 251 R CA 1.121 57.257 56.100 0.061 0.000 0.973 251 R CB -0.129 30.224 30.300 0.088 0.000 0.869 251 R HN 0.310 nan 8.270 nan 0.000 0.440 252 L N -0.401 120.852 121.223 0.050 0.000 2.554 252 L HA 0.170 4.509 4.340 -0.000 0.000 0.225 252 L C 0.335 177.185 176.870 -0.034 0.000 1.104 252 L CA 0.347 55.195 54.840 0.014 0.000 0.866 252 L CB 0.337 42.408 42.059 0.019 0.000 1.047 252 L HN 0.029 nan 8.230 nan 0.000 0.468 253 Q N 1.104 120.889 119.800 -0.025 0.000 3.605 253 Q HA 0.159 4.499 4.340 -0.000 0.000 0.222 253 Q C -0.828 175.233 176.000 0.102 0.000 0.915 253 Q CA -0.224 55.589 55.803 0.016 0.000 0.731 253 Q CB 1.447 30.203 28.738 0.029 0.000 1.423 253 Q HN 0.209 nan 8.270 nan 0.000 0.446 254 K N 0.125 120.559 120.400 0.058 0.000 2.126 254 K HA 0.376 4.696 4.320 -0.000 0.000 0.257 254 K C 0.052 176.680 176.600 0.047 0.000 1.007 254 K CA -0.429 55.904 56.287 0.076 0.000 0.928 254 K CB 1.056 33.585 32.500 0.047 0.000 1.013 254 K HN 0.229 nan 8.250 nan 0.000 0.473 255 K N -1.180 119.263 120.400 0.072 0.000 3.529 255 K HA -0.295 4.025 4.320 -0.000 0.000 0.313 255 K C -0.324 176.293 176.600 0.029 0.000 1.316 255 K CA 1.337 57.657 56.287 0.055 0.000 0.988 255 K CB -1.993 30.519 32.500 0.021 0.000 1.252 255 K HN 0.690 nan 8.250 nan 0.000 0.438 256 Y N 1.792 122.047 120.300 -0.076 0.000 2.903 256 Y HA 0.092 4.642 4.550 -0.000 0.000 0.338 256 Y C 0.109 176.021 175.900 0.020 0.000 1.265 256 Y CA 0.483 58.554 58.100 -0.047 0.000 1.532 256 Y CB 0.422 38.939 38.460 0.095 0.000 1.293 256 Y HN 0.082 nan 8.280 nan 0.000 0.609 257 L N 6.947 127.791 121.223 -0.633 0.000 2.356 257 L HA 0.317 4.657 4.340 -0.000 0.000 0.277 257 L C -0.715 175.759 176.870 -0.660 0.000 0.996 257 L CA -0.972 53.587 54.840 -0.468 0.000 0.822 257 L CB 1.860 43.823 42.059 -0.160 0.000 1.256 257 L HN 0.682 nan 8.230 nan 0.000 0.413 258 Q N 3.901 123.513 119.800 -0.313 0.000 2.259 258 Q HA 0.504 4.844 4.340 -0.000 0.000 0.246 258 Q C -2.559 173.266 176.000 -0.291 0.000 0.920 258 Q CA -2.071 53.625 55.803 -0.179 0.000 0.895 258 Q CB 0.983 29.730 28.738 0.015 0.000 1.220 258 Q HN 0.252 nan 8.270 nan 0.000 0.439 259 P HA 0.059 nan 4.420 nan 0.000 0.271 259 P C -0.885 176.207 177.300 -0.347 0.000 1.216 259 P CA 0.101 62.685 63.100 -0.861 0.000 0.776 259 P CB 0.773 32.139 31.700 -0.558 0.000 0.881 260 L N 2.673 123.512 121.223 -0.640 0.000 2.322 260 L HA 0.578 4.918 4.340 -0.000 0.000 0.269 260 L C 0.299 177.156 176.870 -0.021 0.000 1.012 260 L CA -1.055 53.703 54.840 -0.138 0.000 0.815 260 L CB 1.688 43.608 42.059 -0.232 0.000 1.295 260 L HN 0.266 nan 8.230 nan 0.000 0.438 261 L N 1.978 123.213 121.223 0.019 0.000 2.427 261 L HA 0.582 4.922 4.340 -0.000 0.000 0.264 261 L C -0.215 176.725 176.870 0.117 0.000 0.989 261 L CA -0.370 54.438 54.840 -0.054 0.000 0.865 261 L CB 1.393 43.216 42.059 -0.392 0.000 1.209 261 L HN 0.739 nan 8.230 nan 0.000 0.430 262 A N 5.918 128.857 122.820 0.197 0.000 2.450 262 A HA 0.631 4.951 4.320 -0.000 0.000 0.255 262 A C -0.480 177.242 177.584 0.230 0.000 1.096 262 A CA 0.019 52.215 52.037 0.266 0.000 0.778 262 A CB 0.042 19.257 19.000 0.359 0.000 1.031 262 A HN 0.677 nan 8.150 nan 0.000 0.494 263 I N 1.653 122.314 120.570 0.152 0.000 2.466 263 I HA 0.345 4.515 4.170 -0.000 0.000 0.289 263 I C -0.101 175.878 176.117 -0.230 0.000 1.026 263 I CA -0.210 61.028 61.300 -0.104 0.000 1.078 263 I CB 1.954 39.928 38.000 -0.043 0.000 1.249 263 I HN 0.776 nan 8.210 nan 0.000 0.429 264 Q N 5.529 125.070 119.800 -0.433 0.000 2.333 264 Q HA 0.528 4.868 4.340 -0.000 0.000 0.267 264 Q C -1.711 173.973 176.000 -0.527 0.000 1.012 264 Q CA -0.648 55.005 55.803 -0.249 0.000 0.824 264 Q CB 1.570 30.374 28.738 0.111 0.000 1.290 264 Q HN 0.563 nan 8.270 nan 0.000 0.449 265 F N 2.217 122.149 119.950 -0.030 0.000 2.319 265 F HA 0.205 4.732 4.527 -0.000 0.000 0.356 265 F C 0.949 176.734 175.800 -0.024 0.000 1.100 265 F CA -0.540 57.430 58.000 -0.050 0.000 1.220 265 F CB 1.497 40.474 39.000 -0.037 0.000 1.506 265 F HN 0.449 nan 8.300 nan 0.000 0.512 266 T N 2.657 117.251 114.554 0.066 0.000 3.500 266 T HA -0.022 4.328 4.350 -0.000 0.000 0.244 266 T C 0.743 175.469 174.700 0.044 0.000 0.962 266 T CA -0.491 61.641 62.100 0.053 0.000 0.932 266 T CB -1.446 67.436 68.868 0.023 0.000 1.096 266 T HN 0.542 nan 8.240 nan 0.000 0.617 267 N N 1.675 120.418 118.700 0.072 0.000 2.293 267 N HA -0.094 4.646 4.740 -0.000 0.000 0.253 267 N C 0.748 176.268 175.510 0.017 0.000 1.248 267 N CA -0.290 52.786 53.050 0.044 0.000 0.845 267 N CB 0.707 39.222 38.487 0.046 0.000 1.073 267 N HN 0.152 nan 8.380 nan 0.000 0.464 268 L N 0.589 121.816 121.223 0.007 0.000 2.599 268 L HA 0.067 4.407 4.340 -0.000 0.000 0.230 268 L C 1.386 178.250 176.870 -0.010 0.000 1.141 268 L CA 0.600 55.439 54.840 -0.002 0.000 0.877 268 L CB -1.635 40.422 42.059 -0.003 0.000 1.009 268 L HN 0.705 nan 8.230 nan 0.000 0.447 269 T N -0.395 114.151 114.554 -0.012 0.000 2.912 269 T HA 0.482 4.832 4.350 -0.000 0.000 0.280 269 T C -0.425 174.253 174.700 -0.037 0.000 0.989 269 T CA -0.180 61.906 62.100 -0.023 0.000 0.995 269 T CB 2.209 71.063 68.868 -0.022 0.000 1.077 269 T HN 0.273 nan 8.240 nan 0.000 0.531 270 Q N 0.979 120.752 119.800 -0.045 0.000 2.426 270 Q HA 0.305 4.645 4.340 -0.000 0.000 0.278 270 Q C -0.966 174.998 176.000 -0.061 0.000 1.007 270 Q CA -0.577 55.188 55.803 -0.063 0.000 0.850 270 Q CB 1.116 29.818 28.738 -0.059 0.000 1.427 270 Q HN 0.981 nan 8.270 nan 0.000 0.391 271 N N 1.532 120.185 118.700 -0.078 0.000 2.756 271 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 271 N C -1.066 174.414 175.510 -0.050 0.000 1.062 271 N CA 1.317 54.328 53.050 -0.064 0.000 0.696 271 N CB -1.114 37.343 38.487 -0.049 0.000 0.946 271 N HN 0.597 nan 8.380 nan 0.000 0.548 272 M N -2.476 117.090 119.600 -0.056 0.000 2.414 272 M HA 0.374 4.854 4.480 -0.000 0.000 0.287 272 M C -1.345 174.924 176.300 -0.051 0.000 1.181 272 M CA -0.843 54.430 55.300 -0.045 0.000 0.933 272 M CB 1.864 34.442 32.600 -0.037 0.000 1.732 272 M HN -0.157 nan 8.290 nan 0.000 0.486 273 E N 3.073 123.247 120.200 -0.043 0.000 2.265 273 E HA 0.363 4.713 4.350 -0.000 0.000 0.272 273 E C -1.338 175.229 176.600 -0.055 0.000 1.067 273 E CA -0.009 56.363 56.400 -0.047 0.000 0.900 273 E CB 0.819 30.499 29.700 -0.034 0.000 1.017 273 E HN 0.527 nan 8.360 nan 0.000 0.431 274 L N 4.192 125.369 121.223 -0.076 0.000 2.316 274 L HA 0.384 4.724 4.340 -0.000 0.000 0.280 274 L C 0.321 177.129 176.870 -0.104 0.000 1.006 274 L CA -0.534 54.255 54.840 -0.085 0.000 0.836 274 L CB 1.357 43.356 42.059 -0.099 0.000 1.221 274 L HN 0.287 nan 8.230 nan 0.000 0.418 275 R N 5.109 125.562 120.500 -0.078 0.000 2.272 275 R HA 0.368 4.708 4.340 -0.000 0.000 0.334 275 R C -0.551 175.700 176.300 -0.080 0.000 1.117 275 R CA -0.304 55.750 56.100 -0.077 0.000 0.966 275 R CB 0.045 30.313 30.300 -0.053 0.000 1.049 275 R HN 0.604 nan 8.270 nan 0.000 0.477 276 I N 0.340 120.838 120.570 -0.119 0.000 2.354 276 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 276 I C -0.468 175.633 176.117 -0.028 0.000 0.989 276 I CA -0.616 60.625 61.300 -0.098 0.000 1.188 276 I CB 1.732 39.580 38.000 -0.254 0.000 1.342 276 I HN 0.451 nan 8.210 nan 0.000 0.457 277 E N 6.334 126.550 120.200 0.028 0.000 2.129 277 E HA 0.399 4.749 4.350 -0.000 0.000 0.268 277 E C -1.518 175.137 176.600 0.092 0.000 0.900 277 E CA -0.680 55.748 56.400 0.046 0.000 0.755 277 E CB 1.591 31.280 29.700 -0.018 0.000 1.117 277 E HN 0.836 nan 8.360 nan 0.000 0.410 278 c N 5.272 123.958 118.600 0.143 0.000 2.285 278 c HA 0.403 4.972 4.570 -0.000 0.000 0.335 278 c C 0.145 174.158 174.090 -0.127 0.000 1.267 278 c CA -0.599 55.764 56.329 0.056 0.000 1.762 278 c CB -0.197 42.365 42.510 0.085 0.000 2.365 278 c HN 0.616 nan 8.230 nan 0.000 0.527 279 K N 2.867 123.181 120.400 -0.143 0.000 2.270 279 K HA 0.692 5.012 4.320 -0.000 0.000 0.255 279 K C -1.095 175.286 176.600 -0.365 0.000 0.936 279 K CA -0.359 55.760 56.287 -0.280 0.000 0.809 279 K CB 1.390 33.636 32.500 -0.425 0.000 1.131 279 K HN 0.513 nan 8.250 nan 0.000 0.427 280 V N 4.487 124.247 119.914 -0.257 0.000 2.612 280 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 280 V C -1.056 174.886 176.094 -0.253 0.000 1.046 280 V CA -0.557 61.653 62.300 -0.150 0.000 0.946 280 V CB 1.042 32.876 31.823 0.018 0.000 1.003 280 V HN 0.636 nan 8.190 nan 0.000 0.459 281 Y N 1.568 121.937 120.300 0.114 0.000 2.429 281 Y HA 0.868 5.418 4.550 -0.000 0.000 0.342 281 Y C 0.604 176.544 175.900 0.066 0.000 1.004 281 Y CA -0.354 57.811 58.100 0.108 0.000 1.075 281 Y CB 2.363 40.872 38.460 0.082 0.000 1.214 281 Y HN 0.860 nan 8.280 nan 0.000 0.455 282 G N 0.918 109.831 108.800 0.188 0.000 2.328 282 G HA2 0.177 4.137 3.960 -0.000 0.000 0.295 282 G HA3 0.177 4.137 3.960 -0.000 0.000 0.295 282 G C -0.482 174.457 174.900 0.065 0.000 1.413 282 G CA -0.818 44.347 45.100 0.108 0.000 0.817 282 G HN 0.535 nan 8.290 nan 0.000 0.546 283 E N -0.304 119.921 120.200 0.041 0.000 2.107 283 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 283 E C 1.217 177.830 176.600 0.022 0.000 0.982 283 E CA 0.834 57.248 56.400 0.023 0.000 0.809 283 E CB 0.117 29.819 29.700 0.004 0.000 0.756 283 E HN 0.382 nan 8.360 nan 0.000 0.459 284 N N 0.450 119.176 118.700 0.043 0.000 2.268 284 N HA 0.103 4.843 4.740 -0.000 0.000 0.204 284 N C -0.424 175.160 175.510 0.123 0.000 1.124 284 N CA 0.279 53.400 53.050 0.120 0.000 0.838 284 N CB 0.771 39.368 38.487 0.183 0.000 0.994 284 N HN 0.052 nan 8.380 nan 0.000 0.489 285 I N 0.532 121.104 120.570 0.004 0.000 2.378 285 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 285 I C -0.157 175.749 176.117 -0.352 0.000 0.992 285 I CA -0.398 60.813 61.300 -0.148 0.000 1.154 285 I CB 1.743 39.664 38.000 -0.131 0.000 1.315 285 I HN -0.173 nan 8.210 nan 0.000 0.448 286 D N 3.783 123.881 120.400 -0.505 0.000 2.610 286 D HA 0.598 5.238 4.640 -0.000 0.000 0.271 286 D C -1.511 174.310 176.300 -0.799 0.000 1.174 286 D CA -0.300 53.326 54.000 -0.623 0.000 0.949 286 D CB 1.482 42.150 40.800 -0.220 0.000 1.430 286 D HN 0.238 nan 8.370 nan 0.000 0.467 287 Y N -0.840 119.451 120.300 -0.014 0.000 2.665 287 Y HA 0.692 5.242 4.550 -0.000 0.000 0.336 287 Y C -0.219 175.678 175.900 -0.005 0.000 1.085 287 Y CA -1.082 57.008 58.100 -0.017 0.000 1.096 287 Y CB 2.048 40.488 38.460 -0.032 0.000 1.301 287 Y HN 0.206 nan 8.280 nan 0.000 0.493 288 S N -0.414 115.388 115.700 0.171 0.000 2.546 288 S HA 0.208 4.678 4.470 -0.000 0.000 0.274 288 S C 0.181 174.828 174.600 0.078 0.000 1.121 288 S CA -0.636 57.622 58.200 0.097 0.000 0.887 288 S CB 1.748 64.988 63.200 0.066 0.000 1.094 288 S HN 0.840 nan 8.310 nan 0.000 0.474 289 E N 1.990 122.222 120.200 0.054 0.000 2.204 289 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 289 E C 1.270 177.893 176.600 0.038 0.000 0.989 289 E CA 1.022 57.443 56.400 0.036 0.000 0.824 289 E CB 0.109 29.825 29.700 0.026 0.000 0.756 289 E HN 0.519 nan 8.360 nan 0.000 0.477 290 K N 1.195 121.622 120.400 0.044 0.000 2.020 290 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 290 K C 0.411 177.053 176.600 0.070 0.000 1.038 290 K CA 1.012 57.328 56.287 0.048 0.000 0.947 290 K CB -0.230 32.293 32.500 0.039 0.000 0.744 290 K HN -0.132 nan 8.250 nan 0.000 0.442 291 D N 1.083 121.532 120.400 0.081 0.000 2.383 291 D HA 0.037 4.677 4.640 -0.000 0.000 0.245 291 D C -0.019 176.364 176.300 0.138 0.000 1.263 291 D CA 0.160 54.233 54.000 0.122 0.000 0.936 291 D CB 0.363 41.225 40.800 0.104 0.000 1.053 291 D HN 0.145 nan 8.370 nan 0.000 0.507 292 R N 2.875 123.465 120.500 0.149 0.000 2.319 292 R HA 0.024 4.364 4.340 -0.000 0.000 0.204 292 R C 0.414 176.653 176.300 -0.101 0.000 0.954 292 R CA 0.266 56.378 56.100 0.020 0.000 1.066 292 R CB 0.170 30.441 30.300 -0.049 0.000 0.991 292 R HN 0.435 nan 8.270 nan 0.000 0.486 293 F N -0.132 119.870 119.950 0.088 0.000 2.661 293 F HA 0.242 4.769 4.527 -0.000 0.000 0.306 293 F C 1.039 176.893 175.800 0.091 0.000 1.094 293 F CA -0.456 57.612 58.000 0.113 0.000 1.254 293 F CB 0.422 39.471 39.000 0.081 0.000 1.040 293 F HN -0.257 nan 8.300 nan 0.000 0.562 294 R N 1.026 121.647 120.500 0.202 0.000 2.605 294 R HA 0.274 4.614 4.340 -0.000 0.000 0.271 294 R C 0.959 177.317 176.300 0.096 0.000 1.418 294 R CA 0.710 56.877 56.100 0.111 0.000 1.102 294 R CB -0.733 29.614 30.300 0.078 0.000 1.131 294 R HN 0.421 nan 8.270 nan 0.000 0.554 295 G N 3.451 112.285 108.800 0.057 0.000 2.176 295 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 295 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 295 G C -0.330 174.639 174.900 0.115 0.000 1.024 295 G CA 0.691 45.802 45.100 0.018 0.000 0.755 295 G HN 0.682 nan 8.290 nan 0.000 0.507 296 R N -1.943 118.612 120.500 0.091 0.000 2.712 296 R HA 0.750 5.090 4.340 -0.000 0.000 0.272 296 R C -0.887 175.467 176.300 0.091 0.000 1.032 296 R CA -1.338 54.763 56.100 0.002 0.000 0.874 296 R CB 0.949 31.249 30.300 -0.000 0.000 1.256 296 R HN 0.077 nan 8.270 nan 0.000 0.468 297 F N 0.206 120.133 119.950 -0.038 0.000 2.450 297 F HA 0.461 4.988 4.527 -0.000 0.000 0.328 297 F C 0.277 175.955 175.800 -0.204 0.000 1.068 297 F CA -1.134 56.819 58.000 -0.079 0.000 1.007 297 F CB 2.073 41.113 39.000 0.067 0.000 1.251 297 F HN 0.319 nan 8.300 nan 0.000 0.492 298 E N 2.142 122.306 120.200 -0.060 0.000 2.621 298 E HA 0.275 4.625 4.350 -0.000 0.000 0.263 298 E C -1.444 175.107 176.600 -0.081 0.000 1.033 298 E CA -0.197 56.129 56.400 -0.122 0.000 0.778 298 E CB 1.987 31.542 29.700 -0.241 0.000 1.426 298 E HN 0.176 nan 8.360 nan 0.000 0.394 299 V N 2.536 122.389 119.914 -0.101 0.000 2.448 299 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 299 V C 0.143 176.138 176.094 -0.164 0.000 1.025 299 V CA -0.832 61.363 62.300 -0.175 0.000 0.859 299 V CB 1.960 33.588 31.823 -0.325 0.000 0.988 299 V HN 0.326 nan 8.190 nan 0.000 0.431 300 K N 5.613 125.936 120.400 -0.129 0.000 2.432 300 K HA 0.482 4.802 4.320 -0.000 0.000 0.226 300 K C -0.216 176.312 176.600 -0.120 0.000 1.057 300 K CA -0.282 55.940 56.287 -0.109 0.000 1.034 300 K CB 0.783 33.249 32.500 -0.057 0.000 1.561 300 K HN 0.769 nan 8.250 nan 0.000 0.492 301 I N -1.162 119.303 120.570 -0.176 0.000 2.634 301 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 301 I C -0.166 175.891 176.117 -0.101 0.000 1.124 301 I CA 0.051 61.260 61.300 -0.152 0.000 1.417 301 I CB 0.676 38.541 38.000 -0.226 0.000 1.396 301 I HN 0.453 nan 8.210 nan 0.000 0.571 302 E N 5.460 125.619 120.200 -0.069 0.000 2.448 302 E HA 0.242 4.592 4.350 -0.000 0.000 0.288 302 E C -1.039 175.436 176.600 -0.208 0.000 0.936 302 E CA -0.686 55.654 56.400 -0.100 0.000 0.809 302 E CB 1.806 31.469 29.700 -0.061 0.000 1.408 302 E HN 0.721 nan 8.360 nan 0.000 0.393 303 V N 2.499 122.241 119.914 -0.286 0.000 1.973 303 V HA 0.279 4.398 4.120 -0.000 0.000 0.255 303 V C 0.562 176.455 176.094 -0.335 0.000 1.605 303 V CA -0.474 61.515 62.300 -0.517 0.000 1.542 303 V CB -0.128 31.453 31.823 -0.404 0.000 1.504 303 V HN 0.403 nan 8.190 nan 0.000 0.505 304 K N 2.410 122.650 120.400 -0.266 0.000 2.081 304 K HA 0.254 4.574 4.320 -0.000 0.000 0.230 304 K C 0.126 176.650 176.600 -0.127 0.000 1.199 304 K CA 0.482 56.683 56.287 -0.143 0.000 1.130 304 K CB 0.134 32.587 32.500 -0.079 0.000 1.386 304 K HN 0.774 nan 8.250 nan 0.000 0.280 305 S N 0.000 115.625 115.700 -0.125 0.000 2.498 305 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 305 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 305 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 305 S HN 0.000 nan 8.310 nan 0.000 0.517