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 2phg_1_A DATA FIRST_RESID 111 DATA SEQUENCE SRAMMNAFKE ITTMADRINL PRNIVDRTNN LFKQVYEQKS LKGRANDAIA DATA SEQUENCE SACLYIACRQ EGVPRTFKEI CAVSRISKKE IGRCFKLILK ALETSVDLIT DATA SEQUENCE TGDFMSRFCS NLCLPKQVQM AATHIARKAV ELDLVPGRSP ISVAAAAIYM DATA SEQUENCE ASQASAEKRT QKEIGDIAGV ADVTIRQSYR LIYPRAPDLF PTDFKFDTPV DATA SEQUENCE DKLPQL 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 111 S HA 0.000 nan 4.470 nan 0.000 0.327 111 S C 0.000 174.703 174.600 0.171 0.000 1.055 111 S CA 0.000 58.367 58.200 0.279 0.000 1.107 111 S CB 0.000 63.331 63.200 0.219 0.000 0.593 112 R N 1.671 122.301 120.500 0.217 0.000 2.756 112 R HA 0.428 -5.255 4.340 -16.704 0.000 0.170 112 R C 1.782 178.111 176.300 0.048 0.000 0.800 112 R CA 0.795 56.961 56.100 0.110 0.000 1.052 112 R CB -0.473 29.896 30.300 0.115 0.000 1.437 112 R HN 0.640 nan 8.270 nan 0.000 0.607 113 A N 1.472 124.367 122.820 0.125 0.000 2.119 113 A HA -0.034 -5.737 4.320 -16.704 0.000 0.216 113 A C 1.979 179.404 177.584 -0.265 0.000 1.152 113 A CA 0.785 52.847 52.037 0.042 0.000 0.708 113 A CB -0.420 18.764 19.000 0.306 0.000 0.805 113 A HN 0.487 nan 8.150 nan 0.000 0.460 114 M N -1.046 118.163 119.600 -0.652 0.000 2.065 114 M HA -0.210 -5.753 4.480 -16.704 0.000 0.259 114 M C 1.869 177.815 176.300 -0.590 0.000 1.071 114 M CA 2.304 57.167 55.300 -0.729 0.000 1.109 114 M CB -0.203 31.977 32.600 -0.700 0.000 1.313 114 M HN 0.357 nan 8.290 nan 0.000 0.408 115 M N 0.427 119.884 119.600 -0.239 0.000 2.229 115 M HA -0.109 -5.651 4.480 -16.704 0.000 0.264 115 M C 1.782 178.025 176.300 -0.095 0.000 1.063 115 M CA 1.407 56.675 55.300 -0.054 0.000 1.114 115 M CB -1.019 31.588 32.600 0.011 0.000 1.387 115 M HN 0.365 nan 8.290 nan 0.000 0.420 116 N N 0.667 119.279 118.700 -0.147 0.000 2.080 116 N HA -0.059 -5.342 4.740 -16.704 0.000 0.189 116 N C 1.652 177.051 175.510 -0.185 0.000 1.036 116 N CA 1.931 54.911 53.050 -0.116 0.000 0.846 116 N CB -0.280 38.162 38.487 -0.074 0.000 1.015 116 N HN 0.306 nan 8.380 nan 0.000 0.423 117 A N -0.116 122.480 122.820 -0.373 0.000 1.877 117 A HA -0.080 -5.783 4.320 -16.704 0.000 0.216 117 A C 2.067 179.407 177.584 -0.406 0.000 1.186 117 A CA 1.142 52.869 52.037 -0.516 0.000 0.620 117 A CB -1.077 17.275 19.000 -1.080 0.000 0.822 117 A HN 0.319 nan 8.150 nan 0.000 0.443 118 F N 0.427 120.110 119.950 -0.445 0.000 2.126 118 F HA -0.154 -5.653 4.527 -16.710 0.000 0.299 118 F C 2.367 178.065 175.800 -0.169 0.000 1.096 118 F CA 1.475 59.303 58.000 -0.287 0.000 1.255 118 F CB -0.506 38.371 39.000 -0.205 0.000 0.997 118 F HN 0.105 nan 8.300 nan 0.000 0.479 119 K N 0.307 120.740 120.400 0.055 0.000 2.057 119 K HA -0.135 -5.837 4.320 -16.704 0.000 0.207 119 K C 2.027 178.622 176.600 -0.008 0.000 1.049 119 K CA 1.015 57.311 56.287 0.016 0.000 0.931 119 K CB -0.501 32.001 32.500 0.002 0.000 0.714 119 K HN 0.259 nan 8.250 nan 0.000 0.440 120 E N 0.694 120.874 120.200 -0.035 0.000 2.051 120 E HA -0.139 -5.812 4.350 -16.704 0.000 0.192 120 E C 2.230 178.819 176.600 -0.019 0.000 0.991 120 E CA 0.925 57.305 56.400 -0.033 0.000 0.799 120 E CB -0.259 29.411 29.700 -0.050 0.000 0.748 120 E HN 0.306 nan 8.360 nan 0.000 0.449 121 I N 0.947 121.506 120.570 -0.019 0.000 2.179 121 I HA -0.246 -6.099 4.170 -16.704 0.000 0.242 121 I C 2.419 178.543 176.117 0.012 0.000 1.088 121 I CA 1.404 62.709 61.300 0.009 0.000 1.357 121 I CB -0.516 37.501 38.000 0.028 0.000 1.051 121 I HN 0.033 nan 8.210 nan 0.000 0.409 122 T N -0.103 114.456 114.554 0.008 0.000 2.759 122 T HA -0.171 -5.844 4.350 -16.704 0.000 0.269 122 T C 1.903 176.600 174.700 -0.005 0.000 1.042 122 T CA 2.009 64.108 62.100 -0.003 0.000 1.140 122 T CB -0.476 68.385 68.868 -0.012 0.000 0.864 122 T HN 0.384 nan 8.240 nan 0.000 0.455 123 T N 1.799 116.349 114.554 -0.006 0.000 2.708 123 T HA -0.039 -5.711 4.350 -16.704 0.000 0.266 123 T C 1.989 176.684 174.700 -0.010 0.000 1.037 123 T CA 1.327 63.422 62.100 -0.009 0.000 1.146 123 T CB -0.325 68.537 68.868 -0.011 0.000 0.865 123 T HN 0.267 nan 8.240 nan 0.000 0.435 124 M N 1.032 120.627 119.600 -0.008 0.000 2.099 124 M HA 0.072 -5.470 4.480 -16.704 0.000 0.262 124 M C 2.462 178.759 176.300 -0.006 0.000 1.067 124 M CA 1.571 56.864 55.300 -0.011 0.000 1.124 124 M CB -0.338 32.256 32.600 -0.009 0.000 1.353 124 M HN 0.250 nan 8.290 nan 0.000 0.410 125 A N -0.359 122.463 122.820 0.004 0.000 1.940 125 A HA -0.264 -5.966 4.320 -16.704 0.000 0.219 125 A C 1.758 179.343 177.584 0.001 0.000 1.176 125 A CA 2.411 54.454 52.037 0.010 0.000 0.631 125 A CB -1.249 17.761 19.000 0.016 0.000 0.814 125 A HN 0.693 nan 8.150 nan 0.000 0.446 126 D N -1.327 119.070 120.400 -0.004 0.000 2.144 126 D HA -0.130 -5.513 4.640 -16.704 0.000 0.200 126 D C 2.191 178.486 176.300 -0.009 0.000 0.978 126 D CA 0.935 54.931 54.000 -0.007 0.000 0.833 126 D CB 0.065 40.859 40.800 -0.009 0.000 0.961 126 D HN 0.164 nan 8.370 nan 0.000 0.470 127 R N 0.236 120.729 120.500 -0.011 0.000 2.092 127 R HA -0.011 -5.694 4.340 -16.704 0.000 0.231 127 R C 1.942 178.232 176.300 -0.016 0.000 1.119 127 R CA 0.544 56.635 56.100 -0.015 0.000 0.970 127 R CB -0.569 29.719 30.300 -0.019 0.000 0.864 127 R HN 0.391 nan 8.270 nan 0.000 0.440 128 I N 1.063 121.623 120.570 -0.015 0.000 3.291 128 I HA -0.075 -5.928 4.170 -16.704 0.000 0.279 128 I C 0.428 176.542 176.117 -0.006 0.000 1.294 128 I CA 0.255 61.546 61.300 -0.015 0.000 1.428 128 I CB -1.238 36.752 38.000 -0.016 0.000 1.070 128 I HN 0.236 nan 8.210 nan 0.000 0.478 129 N N 1.667 120.365 118.700 -0.004 0.000 2.780 129 N HA -0.174 -5.456 4.740 -16.704 0.000 0.247 129 N C -0.351 175.163 175.510 0.006 0.000 1.076 129 N CA 0.333 53.383 53.050 -0.001 0.000 0.688 129 N CB -1.341 37.144 38.487 -0.002 0.000 0.957 129 N HN 0.300 nan 8.380 nan 0.000 0.551 130 L N 0.857 122.086 121.223 0.010 0.000 2.395 130 L HA 0.490 -5.193 4.340 -16.704 0.000 0.269 130 L C -1.072 175.807 176.870 0.014 0.000 1.133 130 L CA -1.318 53.533 54.840 0.018 0.000 0.812 130 L CB 0.387 42.463 42.059 0.028 0.000 1.125 130 L HN 0.118 nan 8.230 nan 0.000 0.452 131 P HA 0.088 nan 4.420 nan 0.000 0.275 131 P C 0.110 177.416 177.300 0.009 0.000 1.266 131 P CA -0.606 62.501 63.100 0.012 0.000 0.793 131 P CB 0.699 32.407 31.700 0.014 0.000 1.074 132 R N 0.545 121.046 120.500 0.002 0.000 2.193 132 R HA -0.151 -5.834 4.340 -16.704 0.000 0.229 132 R C 1.275 177.576 176.300 0.002 0.000 1.110 132 R CA 1.435 57.532 56.100 -0.004 0.000 0.988 132 R CB -0.494 29.800 30.300 -0.010 0.000 0.871 132 R HN 0.409 nan 8.270 nan 0.000 0.458 133 N N 0.486 119.191 118.700 0.009 0.000 2.258 133 N HA -0.172 -5.455 4.740 -16.704 0.000 0.187 133 N C 1.310 176.835 175.510 0.025 0.000 1.012 133 N CA 1.236 54.295 53.050 0.015 0.000 0.870 133 N CB -0.040 38.459 38.487 0.020 0.000 0.977 133 N HN 0.253 nan 8.380 nan 0.000 0.434 134 I N -0.460 120.128 120.570 0.030 0.000 2.364 134 I HA -0.042 -5.894 4.170 -16.704 0.000 0.241 134 I C 2.095 178.233 176.117 0.035 0.000 1.082 134 I CA 0.599 61.926 61.300 0.045 0.000 1.401 134 I CB -1.198 36.834 38.000 0.054 0.000 1.126 134 I HN -0.089 nan 8.210 nan 0.000 0.429 135 V N 1.312 121.234 119.914 0.014 0.000 2.287 135 V HA -0.300 -6.203 4.120 -16.704 0.000 0.248 135 V C 2.409 178.485 176.094 -0.030 0.000 1.053 135 V CA 2.185 64.478 62.300 -0.011 0.000 1.027 135 V CB -0.703 31.099 31.823 -0.034 0.000 0.646 135 V HN 0.410 nan 8.190 nan 0.000 0.447 136 D N -0.447 119.937 120.400 -0.026 0.000 2.123 136 D HA -0.190 -5.572 4.640 -16.704 0.000 0.196 136 D C 2.416 178.712 176.300 -0.006 0.000 0.992 136 D CA 1.451 55.432 54.000 -0.031 0.000 0.833 136 D CB 0.012 40.799 40.800 -0.021 0.000 0.954 136 D HN 0.329 nan 8.370 nan 0.000 0.455 137 R N -0.371 120.137 120.500 0.015 0.000 2.062 137 R HA -0.069 -5.752 4.340 -16.704 0.000 0.229 137 R C 2.309 178.646 176.300 0.062 0.000 1.128 137 R CA 1.598 57.717 56.100 0.031 0.000 0.960 137 R CB -0.167 30.152 30.300 0.031 0.000 0.855 137 R HN 0.092 nan 8.270 nan 0.000 0.432 138 T N 1.116 115.717 114.554 0.079 0.000 2.720 138 T HA -0.185 -5.858 4.350 -16.704 0.000 0.268 138 T C 1.562 176.401 174.700 0.231 0.000 1.037 138 T CA 1.491 63.676 62.100 0.143 0.000 1.144 138 T CB -0.470 68.478 68.868 0.132 0.000 0.864 138 T HN 0.387 nan 8.240 nan 0.000 0.444 139 N N 1.425 120.196 118.700 0.119 0.000 2.120 139 N HA -0.147 -5.430 4.740 -16.704 0.000 0.188 139 N C 1.725 177.357 175.510 0.204 0.000 1.024 139 N CA 1.148 54.237 53.050 0.065 0.000 0.852 139 N CB -0.266 38.057 38.487 -0.273 0.000 1.003 139 N HN 0.362 nan 8.380 nan 0.000 0.424 140 N N 0.719 119.486 118.700 0.112 0.000 2.188 140 N HA -0.062 -5.345 4.740 -16.704 0.000 0.184 140 N C 1.968 177.554 175.510 0.128 0.000 1.018 140 N CA 0.623 53.733 53.050 0.101 0.000 0.858 140 N CB 0.033 38.549 38.487 0.049 0.000 0.989 140 N HN 0.326 nan 8.380 nan 0.000 0.426 141 L N -0.535 120.774 121.223 0.144 0.000 2.023 141 L HA -0.099 -5.782 4.340 -16.704 0.000 0.205 141 L C 2.251 179.225 176.870 0.172 0.000 1.073 141 L CA 0.874 55.785 54.840 0.119 0.000 0.745 141 L CB -0.605 41.509 42.059 0.091 0.000 0.900 141 L HN 0.032 nan 8.230 nan 0.000 0.435 142 F N 1.527 121.559 119.950 0.136 0.000 2.216 142 F HA -0.248 -5.747 4.527 -16.711 0.000 0.300 142 F C 2.520 178.397 175.800 0.128 0.000 1.085 142 F CA 1.575 59.642 58.000 0.112 0.000 1.326 142 F CB -0.071 38.983 39.000 0.090 0.000 1.027 142 F HN -0.105 nan 8.300 nan 0.000 0.497 143 K N 0.433 121.008 120.400 0.292 0.000 2.211 143 K HA -0.198 -5.901 4.320 -16.704 0.000 0.204 143 K C 1.837 178.472 176.600 0.058 0.000 1.047 143 K CA 1.793 58.203 56.287 0.204 0.000 0.935 143 K CB -0.201 32.435 32.500 0.227 0.000 0.728 143 K HN 0.464 nan 8.250 nan 0.000 0.452 144 Q N -1.317 118.495 119.800 0.019 0.000 2.324 144 Q HA 0.079 -5.604 4.340 -16.704 0.000 0.207 144 Q C 1.849 177.805 176.000 -0.074 0.000 0.928 144 Q CA 0.631 56.423 55.803 -0.017 0.000 0.890 144 Q CB 0.307 29.042 28.738 -0.004 0.000 1.001 144 Q HN 0.151 nan 8.270 nan 0.000 0.517 145 V N 0.093 119.937 119.914 -0.117 0.000 2.809 145 V HA -0.192 -6.095 4.120 -16.704 0.000 0.256 145 V C 1.500 177.450 176.094 -0.241 0.000 1.080 145 V CA 1.337 63.545 62.300 -0.153 0.000 1.102 145 V CB -0.259 31.496 31.823 -0.114 0.000 0.705 145 V HN 0.414 nan 8.190 nan 0.000 0.475 146 Y N 1.283 121.255 120.300 -0.547 0.000 2.516 146 Y HA 0.089 -5.385 4.550 -16.707 0.000 0.291 146 Y C 1.887 177.626 175.900 -0.268 0.000 1.131 146 Y CA 1.189 58.955 58.100 -0.558 0.000 1.281 146 Y CB 0.265 38.230 38.460 -0.824 0.000 1.013 146 Y HN 0.401 nan 8.280 nan 0.000 0.554 147 E N 0.629 120.725 120.200 -0.174 0.000 2.405 147 E HA 0.045 -5.628 4.350 -16.704 0.000 0.214 147 E C -0.327 176.191 176.600 -0.136 0.000 1.101 147 E CA -0.234 56.076 56.400 -0.149 0.000 1.254 147 E CB 0.211 29.878 29.700 -0.055 0.000 1.240 147 E HN 0.202 nan 8.360 nan 0.000 0.439 148 Q N 0.714 120.412 119.800 -0.169 0.000 2.222 148 Q HA 0.154 -5.529 4.340 -16.704 0.000 0.252 148 Q C 0.423 176.350 176.000 -0.121 0.000 0.926 148 Q CA -0.188 55.542 55.803 -0.122 0.000 0.899 148 Q CB 1.320 29.994 28.738 -0.108 0.000 1.250 148 Q HN -0.165 nan 8.270 nan 0.000 0.441 149 K N 0.469 120.818 120.400 -0.085 0.000 2.031 149 K HA -0.017 -5.720 4.320 -16.704 0.000 0.205 149 K C 1.733 178.290 176.600 -0.071 0.000 1.049 149 K CA 1.884 58.126 56.287 -0.075 0.000 0.939 149 K CB -0.059 32.409 32.500 -0.053 0.000 0.717 149 K HN 0.615 nan 8.250 nan 0.000 0.438 150 S N 0.878 116.542 115.700 -0.059 0.000 2.368 150 S HA -0.031 -5.584 4.470 -16.704 0.000 0.224 150 S C 0.692 175.259 174.600 -0.056 0.000 1.029 150 S CA 0.738 58.910 58.200 -0.047 0.000 0.988 150 S CB -0.247 62.934 63.200 -0.033 0.000 0.838 150 S HN 0.098 nan 8.310 nan 0.000 0.462 151 L N 2.255 123.434 121.223 -0.074 0.000 2.282 151 L HA 0.302 -5.380 4.340 -16.704 0.000 0.287 151 L C 0.596 177.376 176.870 -0.150 0.000 1.075 151 L CA -0.147 54.642 54.840 -0.084 0.000 0.839 151 L CB 0.558 42.574 42.059 -0.072 0.000 1.219 151 L HN 0.069 nan 8.230 nan 0.000 0.434 152 K N 2.288 122.608 120.400 -0.132 0.000 2.446 152 K HA 0.245 -5.458 4.320 -16.704 0.000 0.203 152 K C 0.903 177.398 176.600 -0.175 0.000 1.027 152 K CA 0.126 56.300 56.287 -0.189 0.000 1.166 152 K CB 0.648 33.075 32.500 -0.121 0.000 0.869 152 K HN 0.869 nan 8.250 nan 0.000 0.504 153 G N 2.168 110.905 108.800 -0.105 0.000 2.255 153 G HA2 -0.261 -6.324 3.960 -16.704 0.000 0.239 153 G HA3 -0.261 -6.324 3.960 -16.704 0.000 0.239 153 G C 0.499 175.436 174.900 0.062 0.000 1.083 153 G CA 0.170 45.297 45.100 0.045 0.000 0.826 153 G HN 0.358 nan 8.290 nan 0.000 0.493 154 R N 0.063 120.584 120.500 0.035 0.000 2.097 154 R HA 0.169 -5.514 4.340 -16.704 0.000 0.236 154 R C 1.467 177.802 176.300 0.058 0.000 1.135 154 R CA 2.089 58.211 56.100 0.037 0.000 0.934 154 R CB -0.074 30.243 30.300 0.028 0.000 0.846 154 R HN 1.145 nan 8.270 nan 0.000 0.431 155 A N 0.179 123.045 122.820 0.077 0.000 2.409 155 A HA 0.186 -5.517 4.320 -16.704 0.000 0.300 155 A C -0.196 177.457 177.584 0.114 0.000 1.273 155 A CA -0.619 51.468 52.037 0.083 0.000 0.774 155 A CB 1.033 20.078 19.000 0.074 0.000 1.144 155 A HN 0.496 nan 8.150 nan 0.000 0.472 156 N N 2.809 121.575 118.700 0.111 0.000 2.036 156 N HA -0.252 -5.534 4.740 -16.704 0.000 0.195 156 N C 1.429 176.990 175.510 0.086 0.000 1.037 156 N CA 2.521 55.643 53.050 0.119 0.000 0.855 156 N CB -0.018 38.512 38.487 0.071 0.000 1.033 156 N HN 0.754 nan 8.380 nan 0.000 0.423 157 D N -0.068 120.369 120.400 0.061 0.000 2.149 157 D HA -0.201 -5.584 4.640 -16.704 0.000 0.198 157 D C 1.822 178.174 176.300 0.086 0.000 0.990 157 D CA 1.374 55.406 54.000 0.052 0.000 0.839 157 D CB -0.584 40.242 40.800 0.043 0.000 0.948 157 D HN 0.471 nan 8.370 nan 0.000 0.460 158 A N 1.456 124.339 122.820 0.104 0.000 1.855 158 A HA -0.060 -5.762 4.320 -16.704 0.000 0.215 158 A C 2.549 180.234 177.584 0.168 0.000 1.191 158 A CA 1.053 53.168 52.037 0.129 0.000 0.613 158 A CB -0.792 18.276 19.000 0.114 0.000 0.829 158 A HN 0.230 nan 8.150 nan 0.000 0.442 159 I N -0.092 120.592 120.570 0.189 0.000 2.286 159 I HA -0.255 -6.108 4.170 -16.704 0.000 0.248 159 I C 2.902 179.191 176.117 0.286 0.000 1.115 159 I CA 0.951 62.406 61.300 0.258 0.000 1.392 159 I CB -0.391 37.810 38.000 0.335 0.000 1.065 159 I HN 0.353 nan 8.210 nan 0.000 0.418 160 A N 0.466 123.392 122.820 0.177 0.000 1.877 160 A HA -0.176 -5.879 4.320 -16.704 0.000 0.216 160 A C 2.503 180.163 177.584 0.128 0.000 1.186 160 A CA 2.168 54.232 52.037 0.045 0.000 0.620 160 A CB -0.693 18.263 19.000 -0.072 0.000 0.822 160 A HN 0.392 nan 8.150 nan 0.000 0.443 161 S N 0.037 115.834 115.700 0.163 0.000 2.402 161 S HA 0.049 -5.504 4.470 -16.704 0.000 0.229 161 S C 2.244 177.035 174.600 0.318 0.000 1.021 161 S CA 0.956 59.294 58.200 0.229 0.000 0.974 161 S CB -0.416 62.918 63.200 0.223 0.000 0.800 161 S HN 0.779 nan 8.310 nan 0.000 0.484 162 A N 1.088 124.088 122.820 0.300 0.000 1.858 162 A HA -0.167 -5.870 4.320 -16.704 0.000 0.216 162 A C 2.401 180.149 177.584 0.273 0.000 1.190 162 A CA 1.728 53.980 52.037 0.359 0.000 0.617 162 A CB -1.349 17.817 19.000 0.277 0.000 0.827 162 A HN 0.640 nan 8.150 nan 0.000 0.443 163 C N -1.169 118.257 119.300 0.211 0.000 2.440 163 C HA -0.005 -5.568 4.460 -16.704 0.000 0.278 163 C C 2.529 177.620 174.990 0.168 0.000 1.295 163 C CA 0.867 59.977 59.018 0.153 0.000 1.738 163 C CB -1.584 26.298 27.740 0.235 0.000 1.987 163 C HN 0.675 nan 8.230 nan 0.000 0.492 164 L N 0.123 121.477 121.223 0.219 0.000 2.046 164 L HA -0.159 -5.842 4.340 -16.704 0.000 0.208 164 L C 2.465 179.527 176.870 0.320 0.000 1.077 164 L CA 2.008 56.986 54.840 0.230 0.000 0.747 164 L CB -1.028 41.163 42.059 0.221 0.000 0.896 164 L HN 0.369 nan 8.230 nan 0.000 0.432 165 Y N 0.392 120.824 120.300 0.220 0.000 2.181 165 Y HA -0.191 3.279 4.550 -1.802 0.000 0.288 165 Y C 2.394 178.408 175.900 0.189 0.000 1.146 165 Y CA 1.667 59.868 58.100 0.169 0.000 1.164 165 Y CB -0.444 38.055 38.460 0.065 0.000 0.982 165 Y HN 0.259 nan 8.280 nan 0.000 0.515 166 I N -0.386 120.298 120.570 0.190 0.000 2.394 166 I HA -0.270 -6.123 4.170 -16.704 0.000 0.251 166 I C 2.591 178.720 176.117 0.019 0.000 1.136 166 I CA 1.070 62.299 61.300 -0.118 0.000 1.425 166 I CB -0.710 37.048 38.000 -0.402 0.000 1.079 166 I HN 0.151 nan 8.210 nan 0.000 0.425 167 A N 0.781 123.653 122.820 0.087 0.000 1.898 167 A HA -0.211 -5.914 4.320 -16.704 0.000 0.216 167 A C 2.262 179.912 177.584 0.110 0.000 1.181 167 A CA 1.676 53.764 52.037 0.085 0.000 0.620 167 A CB -0.962 18.095 19.000 0.096 0.000 0.819 167 A HN 0.702 nan 8.150 nan 0.000 0.442 168 C N -1.352 118.054 119.300 0.177 0.000 2.673 168 C HA 0.408 -5.154 4.460 -16.704 0.000 0.274 168 C C 2.243 177.355 174.990 0.204 0.000 1.276 168 C CA 0.039 59.168 59.018 0.185 0.000 1.701 168 C CB -1.568 26.306 27.740 0.225 0.000 1.836 168 C HN 0.647 nan 8.230 nan 0.000 0.596 169 R N 1.421 122.032 120.500 0.186 0.000 2.096 169 R HA -0.194 -5.877 4.340 -16.704 0.000 0.240 169 R C 1.991 178.345 176.300 0.091 0.000 1.139 169 R CA 2.274 58.463 56.100 0.149 0.000 0.952 169 R CB -0.169 30.174 30.300 0.073 0.000 0.854 169 R HN 0.712 nan 8.270 nan 0.000 0.436 170 Q N -0.501 119.332 119.800 0.054 0.000 2.389 170 Q HA 0.020 -5.662 4.340 -16.704 0.000 0.201 170 Q C -0.177 175.834 176.000 0.019 0.000 0.956 170 Q CA 0.629 56.440 55.803 0.013 0.000 0.871 170 Q CB 0.557 29.294 28.738 -0.002 0.000 0.990 170 Q HN 0.426 nan 8.270 nan 0.000 0.554 171 E N -0.333 119.888 120.200 0.035 0.000 2.183 171 E HA 0.514 -5.159 4.350 -16.704 0.000 0.250 171 E C -0.106 176.529 176.600 0.059 0.000 0.901 171 E CA -0.158 56.264 56.400 0.037 0.000 0.741 171 E CB 1.416 31.130 29.700 0.023 0.000 1.182 171 E HN 0.391 nan 8.360 nan 0.000 0.425 172 G N 2.096 110.942 108.800 0.076 0.000 3.511 172 G HA2 -0.197 -6.259 3.960 -16.704 0.000 0.218 172 G HA3 -0.197 -6.259 3.960 -16.704 0.000 0.218 172 G C -0.041 174.927 174.900 0.115 0.000 1.001 172 G CA -0.197 44.956 45.100 0.089 0.000 0.877 172 G HN 0.482 nan 8.290 nan 0.000 0.450 173 V N 4.339 124.343 119.914 0.150 0.000 2.450 173 V HA 0.481 -5.422 4.120 -16.704 0.000 0.281 173 V C -1.714 174.473 176.094 0.155 0.000 1.019 173 V CA -1.029 61.384 62.300 0.188 0.000 1.062 173 V CB 1.175 33.150 31.823 0.253 0.000 0.979 173 V HN 0.190 nan 8.190 nan 0.000 0.477 174 P HA 0.145 nan 4.420 nan 0.000 0.220 174 P C 0.610 177.946 177.300 0.061 0.000 1.806 174 P CA -0.055 63.089 63.100 0.073 0.000 0.976 174 P CB -0.026 31.693 31.700 0.031 0.000 1.952 175 R N -0.939 119.628 120.500 0.111 0.000 3.594 175 R HA -0.175 -5.858 4.340 -16.704 0.000 0.317 175 R C -0.752 175.480 176.300 -0.113 0.000 0.681 175 R CA 2.152 58.245 56.100 -0.013 0.000 1.656 175 R CB -2.400 27.866 30.300 -0.057 0.000 1.720 175 R HN 0.420 nan 8.270 nan 0.000 0.480 176 T N -1.527 113.015 114.554 -0.020 0.000 2.900 176 T HA 0.540 -5.132 4.350 -16.704 0.000 0.303 176 T C -0.197 174.546 174.700 0.072 0.000 1.142 176 T CA -0.137 61.960 62.100 -0.005 0.000 1.007 176 T CB 1.226 70.072 68.868 -0.038 0.000 1.156 176 T HN 0.184 nan 8.240 nan 0.000 0.490 177 F N 2.810 122.708 119.950 -0.086 0.000 2.558 177 F HA 0.327 -4.080 4.527 -14.890 0.000 0.298 177 F C 2.001 177.709 175.800 -0.154 0.000 1.119 177 F CA 0.773 58.663 58.000 -0.183 0.000 1.451 177 F CB 0.026 38.801 39.000 -0.375 0.000 1.091 177 F HN 0.465 nan 8.300 nan 0.000 0.563 178 K N 0.595 120.917 120.400 -0.130 0.000 2.147 178 K HA -0.164 -5.866 4.320 -16.704 0.000 0.205 178 K C 1.781 178.254 176.600 -0.212 0.000 1.049 178 K CA 1.321 57.500 56.287 -0.179 0.000 0.936 178 K CB -0.385 32.071 32.500 -0.073 0.000 0.722 178 K HN 0.449 nan 8.250 nan 0.000 0.446 179 E N 0.572 120.674 120.200 -0.163 0.000 2.338 179 E HA -0.111 -5.783 4.350 -16.704 0.000 0.197 179 E C 1.481 177.972 176.600 -0.181 0.000 1.007 179 E CA 0.820 57.139 56.400 -0.135 0.000 0.849 179 E CB 0.014 29.666 29.700 -0.079 0.000 0.774 179 E HN 0.458 nan 8.360 nan 0.000 0.506 180 I N -3.274 117.113 120.570 -0.305 0.000 3.833 180 I HA 0.233 -5.620 4.170 -16.704 0.000 0.328 180 I C 0.609 176.400 176.117 -0.544 0.000 1.554 180 I CA -0.456 60.642 61.300 -0.336 0.000 1.116 180 I CB 0.149 38.002 38.000 -0.245 0.000 1.182 180 I HN -0.161 nan 8.210 nan 0.000 0.459 181 C N 2.182 121.145 119.300 -0.562 0.000 2.289 181 C HA 0.450 -5.113 4.460 -16.704 0.000 0.391 181 C C 2.417 177.247 174.990 -0.266 0.000 1.304 181 C CA 0.651 59.348 59.018 -0.535 0.000 1.679 181 C CB -1.551 25.933 27.740 -0.426 0.000 1.885 181 C HN 0.737 nan 8.230 nan 0.000 0.587 182 A N 0.062 122.753 122.820 -0.214 0.000 1.897 182 A HA -0.068 -5.771 4.320 -16.704 0.000 0.215 182 A C 2.180 179.712 177.584 -0.086 0.000 1.181 182 A CA 1.783 53.747 52.037 -0.123 0.000 0.620 182 A CB -0.306 18.636 19.000 -0.098 0.000 0.821 182 A HN 0.447 nan 8.150 nan 0.000 0.443 183 V N 0.244 120.109 119.914 -0.082 0.000 3.307 183 V HA 0.019 -5.883 4.120 -16.704 0.000 0.253 183 V C 1.081 177.171 176.094 -0.008 0.000 1.149 183 V CA 1.330 63.612 62.300 -0.030 0.000 1.112 183 V CB -0.030 31.790 31.823 -0.005 0.000 0.777 183 V HN 0.482 nan 8.190 nan 0.000 0.464 184 S N 1.205 116.882 115.700 -0.038 0.000 3.227 184 S HA 0.256 -5.297 4.470 -16.704 0.000 0.249 184 S C 0.849 175.457 174.600 0.013 0.000 1.322 184 S CA -0.068 58.148 58.200 0.027 0.000 1.253 184 S CB -0.571 62.642 63.200 0.022 0.000 1.076 184 S HN 0.603 nan 8.310 nan 0.000 0.471 185 R N 0.689 121.194 120.500 0.009 0.000 2.566 185 R HA 0.468 -5.215 4.340 -16.704 0.000 0.388 185 R C -0.400 175.912 176.300 0.021 0.000 0.989 185 R CA -0.004 56.101 56.100 0.008 0.000 1.164 185 R CB 0.691 30.983 30.300 -0.013 0.000 1.459 185 R HN 0.432 nan 8.270 nan 0.000 0.553 186 I N 0.025 120.616 120.570 0.034 0.000 2.607 186 I HA 0.132 -5.721 4.170 -16.704 0.000 0.290 186 I C -0.734 175.415 176.117 0.053 0.000 1.129 186 I CA -0.305 61.017 61.300 0.037 0.000 1.042 186 I CB 2.034 40.051 38.000 0.029 0.000 1.242 186 I HN 0.146 nan 8.210 nan 0.000 0.421 187 S N 3.908 119.638 115.700 0.051 0.000 3.614 187 S HA -0.209 -5.762 4.470 -16.704 0.000 0.360 187 S C 0.915 175.559 174.600 0.075 0.000 1.023 187 S CA 1.258 59.494 58.200 0.059 0.000 1.114 187 S CB -1.448 61.789 63.200 0.062 0.000 0.907 187 S HN 0.837 nan 8.310 nan 0.000 0.470 188 K N 0.840 121.284 120.400 0.074 0.000 2.280 188 K HA -0.031 -5.733 4.320 -16.704 0.000 0.202 188 K C 2.114 178.765 176.600 0.085 0.000 1.047 188 K CA 1.167 57.509 56.287 0.091 0.000 0.942 188 K CB -0.068 32.483 32.500 0.084 0.000 0.739 188 K HN 0.452 nan 8.250 nan 0.000 0.457 189 K N 0.602 121.043 120.400 0.068 0.000 2.025 189 K HA -0.111 -5.813 4.320 -16.704 0.000 0.207 189 K C 1.789 178.430 176.600 0.068 0.000 1.049 189 K CA 1.053 57.375 56.287 0.059 0.000 0.933 189 K CB 0.122 32.649 32.500 0.046 0.000 0.714 189 K HN 0.088 nan 8.250 nan 0.000 0.438 190 E N 0.821 121.065 120.200 0.075 0.000 2.208 190 E HA -0.093 -5.765 4.350 -16.704 0.000 0.193 190 E C 1.985 178.653 176.600 0.114 0.000 0.988 190 E CA 0.654 57.104 56.400 0.083 0.000 0.828 190 E CB -0.095 29.652 29.700 0.078 0.000 0.763 190 E HN 0.366 nan 8.360 nan 0.000 0.478 191 I N 0.555 121.204 120.570 0.131 0.000 2.142 191 I HA -0.189 -6.042 4.170 -16.704 0.000 0.240 191 I C 2.471 178.708 176.117 0.200 0.000 1.078 191 I CA 1.516 62.924 61.300 0.181 0.000 1.343 191 I CB -0.647 37.471 38.000 0.196 0.000 1.046 191 I HN 0.104 nan 8.210 nan 0.000 0.405 192 G N 0.436 109.316 108.800 0.134 0.000 2.443 192 G HA2 -0.239 -6.301 3.960 -16.704 0.000 0.219 192 G HA3 -0.239 -6.301 3.960 -16.704 0.000 0.219 192 G C 1.755 176.733 174.900 0.130 0.000 1.131 192 G CA 0.547 45.701 45.100 0.091 0.000 0.775 192 G HN 0.274 nan 8.290 nan 0.000 0.547 193 R N -0.273 120.293 120.500 0.110 0.000 2.070 193 R HA -0.103 -5.785 4.340 -16.704 0.000 0.233 193 R C 2.436 178.799 176.300 0.105 0.000 1.137 193 R CA 2.079 58.233 56.100 0.089 0.000 0.945 193 R CB -0.665 29.676 30.300 0.068 0.000 0.845 193 R HN 0.351 nan 8.270 nan 0.000 0.430 194 C N -0.056 119.318 119.300 0.123 0.000 2.464 194 C HA 0.063 -5.499 4.460 -16.704 0.000 0.278 194 C C 2.267 177.330 174.990 0.122 0.000 1.375 194 C CA -0.388 58.692 59.018 0.103 0.000 1.761 194 C CB -1.269 26.534 27.740 0.105 0.000 1.944 194 C HN 0.528 nan 8.230 nan 0.000 0.509 195 F N 2.477 122.441 119.950 0.024 0.000 2.069 195 F HA -0.153 -5.631 4.527 -16.676 0.000 0.298 195 F C 2.346 178.129 175.800 -0.028 0.000 1.113 195 F CA 1.704 59.700 58.000 -0.006 0.000 1.214 195 F CB -0.268 38.713 39.000 -0.032 0.000 0.978 195 F HN -0.064 nan 8.300 nan 0.000 0.474 196 K N 0.364 120.942 120.400 0.297 0.000 2.152 196 K HA -0.161 -5.864 4.320 -16.704 0.000 0.206 196 K C 2.081 178.711 176.600 0.049 0.000 1.048 196 K CA 1.117 57.507 56.287 0.172 0.000 0.933 196 K CB -1.051 31.522 32.500 0.121 0.000 0.721 196 K HN 0.358 nan 8.250 nan 0.000 0.447 197 L N 0.858 122.098 121.223 0.028 0.000 2.017 197 L HA -0.087 -5.769 4.340 -16.704 0.000 0.208 197 L C 1.928 178.772 176.870 -0.044 0.000 1.073 197 L CA 1.553 56.389 54.840 -0.007 0.000 0.745 197 L CB -0.185 41.871 42.059 -0.004 0.000 0.894 197 L HN 0.066 nan 8.230 nan 0.000 0.432 198 I N -1.659 118.858 120.570 -0.088 0.000 2.716 198 I HA -0.129 -5.982 4.170 -16.704 0.000 0.259 198 I C 2.207 178.225 176.117 -0.166 0.000 1.172 198 I CA 0.302 61.527 61.300 -0.126 0.000 1.478 198 I CB -0.344 37.563 38.000 -0.154 0.000 1.104 198 I HN 0.245 nan 8.210 nan 0.000 0.439 199 L N 2.264 123.355 121.223 -0.219 0.000 2.079 199 L HA -0.199 -5.882 4.340 -16.704 0.000 0.210 199 L C 2.296 179.119 176.870 -0.078 0.000 1.081 199 L CA 1.919 56.645 54.840 -0.190 0.000 0.752 199 L CB -0.545 41.457 42.059 -0.095 0.000 0.896 199 L HN 0.293 nan 8.230 nan 0.000 0.433 200 K N -1.740 118.632 120.400 -0.047 0.000 2.417 200 K HA 0.301 -5.402 4.320 -16.704 0.000 0.196 200 K C 1.405 177.987 176.600 -0.031 0.000 1.023 200 K CA 0.662 56.934 56.287 -0.026 0.000 1.122 200 K CB 0.034 32.527 32.500 -0.011 0.000 0.850 200 K HN 0.204 nan 8.250 nan 0.000 0.521 201 A N 1.702 124.495 122.820 -0.045 0.000 1.956 201 A HA 0.205 -5.498 4.320 -16.704 0.000 0.212 201 A C 0.866 178.430 177.584 -0.035 0.000 1.188 201 A CA 0.202 52.217 52.037 -0.038 0.000 0.675 201 A CB -0.114 18.860 19.000 -0.043 0.000 0.845 201 A HN 0.436 nan 8.150 nan 0.000 0.455 202 L N -3.071 118.126 121.223 -0.044 0.000 2.482 202 L HA 0.767 -4.915 4.340 -16.704 0.000 0.269 202 L C -1.236 175.612 176.870 -0.037 0.000 0.967 202 L CA -0.712 54.107 54.840 -0.035 0.000 0.851 202 L CB 1.789 43.828 42.059 -0.034 0.000 1.242 202 L HN -0.145 nan 8.230 nan 0.000 0.404 203 E N 1.482 121.666 120.200 -0.025 0.000 2.227 203 E HA 0.385 -5.287 4.350 -16.704 0.000 0.268 203 E C 0.456 177.046 176.600 -0.016 0.000 0.907 203 E CA -0.192 56.195 56.400 -0.021 0.000 0.786 203 E CB 2.441 32.132 29.700 -0.015 0.000 1.191 203 E HN 0.807 nan 8.360 nan 0.000 0.411 204 T N -0.723 113.823 114.554 -0.015 0.000 3.035 204 T HA -0.064 -5.737 4.350 -16.704 0.000 0.268 204 T C 0.720 175.415 174.700 -0.008 0.000 1.109 204 T CA 0.677 62.770 62.100 -0.011 0.000 1.119 204 T CB -0.134 68.728 68.868 -0.011 0.000 0.900 204 T HN 0.468 nan 8.240 nan 0.000 0.503 205 S N -0.504 115.191 115.700 -0.008 0.000 3.635 205 S HA -0.136 -5.688 4.470 -16.704 0.000 0.328 205 S C 1.000 175.598 174.600 -0.004 0.000 1.135 205 S CA 0.407 58.603 58.200 -0.005 0.000 0.942 205 S CB -2.374 60.823 63.200 -0.005 0.000 0.930 205 S HN 0.510 nan 8.310 nan 0.000 0.512 206 V N -0.178 119.734 119.914 -0.005 0.000 3.406 206 V HA 0.031 -5.872 4.120 -16.704 0.000 0.263 206 V C 1.228 177.320 176.094 -0.002 0.000 1.172 206 V CA 1.176 63.474 62.300 -0.003 0.000 1.140 206 V CB -0.170 31.649 31.823 -0.006 0.000 0.784 206 V HN 0.608 nan 8.190 nan 0.000 0.467 207 D N 0.483 120.882 120.400 -0.003 0.000 2.767 207 D HA 0.199 -5.183 4.640 -16.704 0.000 0.231 207 D C 0.720 177.019 176.300 -0.001 0.000 1.105 207 D CA 0.433 54.432 54.000 -0.002 0.000 1.024 207 D CB -0.369 40.431 40.800 -0.001 0.000 1.123 207 D HN 0.325 nan 8.370 nan 0.000 0.470 208 L N 0.999 122.222 121.223 0.000 0.000 3.360 208 L HA 0.282 -5.400 4.340 -16.704 0.000 0.303 208 L C 0.844 177.716 176.870 0.003 0.000 1.218 208 L CA -0.017 54.824 54.840 0.002 0.000 1.059 208 L CB 0.355 42.415 42.059 0.002 0.000 1.468 208 L HN 0.262 nan 8.230 nan 0.000 0.614 209 I N -1.762 118.810 120.570 0.002 0.000 4.518 209 I HA 0.131 -5.722 4.170 -16.704 0.000 0.247 209 I C 0.510 176.625 176.117 -0.004 0.000 0.994 209 I CA 0.103 61.405 61.300 0.003 0.000 2.009 209 I CB 0.013 38.017 38.000 0.007 0.000 1.547 209 I HN -0.077 nan 8.210 nan 0.000 0.463 210 T N 2.273 116.820 114.554 -0.013 0.000 3.720 210 T HA -0.126 -5.799 4.350 -16.704 0.000 0.381 210 T C 0.356 175.010 174.700 -0.076 0.000 0.763 210 T CA 1.001 63.076 62.100 -0.042 0.000 1.957 210 T CB -1.612 67.233 68.868 -0.038 0.000 1.767 210 T HN 0.753 nan 8.240 nan 0.000 0.743 211 T N -3.440 111.078 114.554 -0.060 0.000 3.073 211 T HA 0.372 -5.301 4.350 -16.704 0.000 0.264 211 T C 1.737 176.430 174.700 -0.012 0.000 0.893 211 T CA 0.183 62.252 62.100 -0.053 0.000 0.863 211 T CB 0.465 69.363 68.868 0.050 0.000 1.247 211 T HN 0.534 nan 8.240 nan 0.000 0.546 212 G N 1.097 109.904 108.800 0.012 0.000 3.189 212 G HA2 0.166 -5.896 3.960 -16.704 0.000 0.225 212 G HA3 0.166 -5.896 3.960 -16.704 0.000 0.225 212 G C 0.679 175.683 174.900 0.175 0.000 1.159 212 G CA 0.038 45.181 45.100 0.072 0.000 0.763 212 G HN 0.422 nan 8.290 nan 0.000 0.549 213 D N -0.259 120.184 120.400 0.072 0.000 2.363 213 D HA 0.015 -5.368 4.640 -16.704 0.000 0.226 213 D C 1.457 177.819 176.300 0.103 0.000 1.020 213 D CA -0.081 53.998 54.000 0.131 0.000 0.892 213 D CB -0.127 40.644 40.800 -0.048 0.000 0.900 213 D HN 0.185 nan 8.370 nan 0.000 0.531 214 F N 0.150 120.197 119.950 0.162 0.000 2.408 214 F HA -0.056 -5.550 4.527 -16.701 0.000 0.300 214 F C 2.010 177.894 175.800 0.140 0.000 1.090 214 F CA 0.868 58.936 58.000 0.114 0.000 1.427 214 F CB -0.353 38.692 39.000 0.074 0.000 1.070 214 F HN 0.126 nan 8.300 nan 0.000 0.549 215 M N -1.533 118.308 119.600 0.401 0.000 2.216 215 M HA -0.138 -5.680 4.480 -16.704 0.000 0.264 215 M C 1.838 178.319 176.300 0.301 0.000 1.080 215 M CA 1.380 56.897 55.300 0.362 0.000 1.153 215 M CB -0.286 32.563 32.600 0.415 0.000 1.356 215 M HN 0.016 nan 8.290 nan 0.000 0.432 216 S N -0.946 114.905 115.700 0.253 0.000 2.115 216 S HA -0.226 -5.779 4.470 -16.704 0.000 0.227 216 S C 1.400 175.932 174.600 -0.114 0.000 1.127 216 S CA 1.673 59.841 58.200 -0.053 0.000 1.645 216 S CB -1.127 62.089 63.200 0.027 0.000 2.159 216 S HN 0.405 nan 8.310 nan 0.000 0.584 217 R N 1.322 121.872 120.500 0.083 0.000 2.091 217 R HA -0.045 -5.728 4.340 -16.704 0.000 0.238 217 R C 2.046 178.387 176.300 0.069 0.000 1.136 217 R CA 2.147 58.297 56.100 0.083 0.000 0.959 217 R CB -1.351 29.032 30.300 0.137 0.000 0.856 217 R HN 0.798 nan 8.270 nan 0.000 0.437 218 F N -0.145 119.826 119.950 0.035 0.000 2.333 218 F HA -0.062 -5.556 4.527 -16.703 0.000 0.300 218 F C 1.931 177.747 175.800 0.027 0.000 1.083 218 F CA -0.098 57.919 58.000 0.029 0.000 1.395 218 F CB -1.305 37.710 39.000 0.026 0.000 1.056 218 F HN -0.165 nan 8.300 nan 0.000 0.529 219 C N 0.708 119.565 119.300 -0.738 0.000 2.456 219 C HA -0.006 -5.569 4.460 -16.704 0.000 0.279 219 C C 2.421 177.296 174.990 -0.192 0.000 1.427 219 C CA 0.842 59.544 59.018 -0.528 0.000 1.778 219 C CB -1.786 25.610 27.740 -0.575 0.000 1.842 219 C HN 0.632 nan 8.230 nan 0.000 0.531 220 S N 0.632 116.263 115.700 -0.116 0.000 2.572 220 S HA 0.003 -5.550 4.470 -16.704 0.000 0.228 220 S C 1.282 175.882 174.600 -0.001 0.000 0.963 220 S CA -0.111 58.068 58.200 -0.035 0.000 0.939 220 S CB -0.790 62.402 63.200 -0.014 0.000 0.804 220 S HN 0.724 nan 8.310 nan 0.000 0.480 221 N N 1.486 120.192 118.700 0.011 0.000 2.381 221 N HA -0.050 -5.332 4.740 -16.704 0.000 0.182 221 N C 0.592 176.121 175.510 0.031 0.000 1.025 221 N CA 0.528 53.602 53.050 0.040 0.000 0.888 221 N CB -0.115 38.418 38.487 0.077 0.000 0.965 221 N HN 0.377 nan 8.380 nan 0.000 0.438 222 L N 2.116 123.351 121.223 0.020 0.000 2.672 222 L HA 0.144 -5.539 4.340 -16.704 0.000 0.238 222 L C -0.147 176.735 176.870 0.019 0.000 1.392 222 L CA 0.128 54.980 54.840 0.020 0.000 1.238 222 L CB -1.085 40.984 42.059 0.017 0.000 1.548 222 L HN 0.193 nan 8.230 nan 0.000 0.423 223 C N 0.851 120.163 119.300 0.020 0.000 4.235 223 C HA -0.212 -5.774 4.460 -16.704 0.000 0.301 223 C C 0.240 175.240 174.990 0.017 0.000 1.409 223 C CA -0.091 58.937 59.018 0.017 0.000 2.024 223 C CB -3.081 24.669 27.740 0.016 0.000 1.286 223 C HN 0.564 nan 8.230 nan 0.000 0.746 224 L N 3.142 124.375 121.223 0.017 0.000 2.298 224 L HA 0.653 -5.029 4.340 -16.704 0.000 0.284 224 L C -1.533 175.347 176.870 0.016 0.000 1.013 224 L CA -1.642 53.208 54.840 0.018 0.000 0.824 224 L CB 0.804 42.874 42.059 0.018 0.000 1.221 224 L HN 0.064 nan 8.230 nan 0.000 0.418 225 P HA 0.066 nan 4.420 nan 0.000 0.269 225 P C -0.218 177.091 177.300 0.014 0.000 1.209 225 P CA -0.291 62.815 63.100 0.010 0.000 0.776 225 P CB 0.436 32.136 31.700 0.001 0.000 0.876 226 K N 1.766 122.176 120.400 0.016 0.000 2.442 226 K HA -0.157 -5.859 4.320 -16.704 0.000 0.198 226 K C 1.357 177.971 176.600 0.023 0.000 1.044 226 K CA 0.929 57.230 56.287 0.024 0.000 0.948 226 K CB -0.233 32.282 32.500 0.026 0.000 0.762 226 K HN 0.175 nan 8.250 nan 0.000 0.472 227 Q N 1.002 120.805 119.800 0.006 0.000 2.124 227 Q HA -0.096 -5.778 4.340 -16.704 0.000 0.202 227 Q C 2.287 178.286 176.000 -0.000 0.000 0.977 227 Q CA 1.416 57.211 55.803 -0.014 0.000 0.850 227 Q CB -0.428 28.285 28.738 -0.041 0.000 0.901 227 Q HN 0.318 nan 8.270 nan 0.000 0.429 228 V N 1.211 121.138 119.914 0.023 0.000 2.548 228 V HA -0.192 -6.094 4.120 -16.704 0.000 0.249 228 V C 2.430 178.579 176.094 0.092 0.000 1.055 228 V CA 1.244 63.581 62.300 0.062 0.000 1.065 228 V CB -0.444 31.417 31.823 0.063 0.000 0.681 228 V HN 0.279 nan 8.190 nan 0.000 0.462 229 Q N -0.624 119.218 119.800 0.069 0.000 2.020 229 Q HA -0.199 -5.882 4.340 -16.704 0.000 0.202 229 Q C 2.244 178.311 176.000 0.110 0.000 0.982 229 Q CA 1.780 57.627 55.803 0.075 0.000 0.838 229 Q CB -0.350 28.419 28.738 0.053 0.000 0.899 229 Q HN 0.497 nan 8.270 nan 0.000 0.423 230 M N 0.054 119.723 119.600 0.114 0.000 2.159 230 M HA -0.121 -5.663 4.480 -16.704 0.000 0.263 230 M C 2.090 178.570 176.300 0.300 0.000 1.063 230 M CA 1.616 57.023 55.300 0.178 0.000 1.110 230 M CB -0.532 32.148 32.600 0.134 0.000 1.374 230 M HN 0.221 nan 8.290 nan 0.000 0.411 231 A N -0.494 122.452 122.820 0.211 0.000 1.898 231 A HA 0.050 -5.653 4.320 -16.704 0.000 0.216 231 A C 2.361 180.193 177.584 0.413 0.000 1.181 231 A CA 1.738 53.957 52.037 0.304 0.000 0.620 231 A CB -1.161 17.947 19.000 0.178 0.000 0.819 231 A HN 0.464 nan 8.150 nan 0.000 0.442 232 A N -0.086 122.908 122.820 0.291 0.000 1.908 232 A HA -0.131 -5.833 4.320 -16.704 0.000 0.218 232 A C 2.356 180.052 177.584 0.187 0.000 1.181 232 A CA 2.526 54.702 52.037 0.231 0.000 0.627 232 A CB -1.483 17.613 19.000 0.160 0.000 0.818 232 A HN 0.607 nan 8.150 nan 0.000 0.445 233 T N -1.917 112.731 114.554 0.156 0.000 2.833 233 T HA -0.176 -5.848 4.350 -16.704 0.000 0.269 233 T C 1.670 176.385 174.700 0.026 0.000 1.054 233 T CA 1.870 64.009 62.100 0.065 0.000 1.135 233 T CB -0.547 68.325 68.868 0.006 0.000 0.869 233 T HN 0.678 nan 8.240 nan 0.000 0.466 234 H N 0.657 119.808 119.070 0.136 0.000 2.395 234 H HA 0.256 -5.211 4.556 -16.705 0.000 0.299 234 H C 2.150 177.555 175.328 0.128 0.000 1.070 234 H CA 1.152 57.283 56.048 0.140 0.000 1.356 234 H CB -0.300 29.574 29.762 0.186 0.000 1.401 234 H HN 0.282 nan 8.280 nan 0.000 0.524 235 I N 0.059 120.785 120.570 0.260 0.000 2.202 235 I HA -0.248 -6.101 4.170 -16.704 0.000 0.242 235 I C 2.609 178.767 176.117 0.070 0.000 1.091 235 I CA 0.976 62.357 61.300 0.135 0.000 1.368 235 I CB -0.339 37.732 38.000 0.118 0.000 1.058 235 I HN 0.303 nan 8.210 nan 0.000 0.410 236 A N 0.817 123.685 122.820 0.080 0.000 1.902 236 A HA -0.246 -5.949 4.320 -16.704 0.000 0.217 236 A C 2.478 180.082 177.584 0.033 0.000 1.181 236 A CA 1.670 53.737 52.037 0.050 0.000 0.623 236 A CB -0.682 18.351 19.000 0.055 0.000 0.818 236 A HN 0.338 nan 8.150 nan 0.000 0.443 237 R N -0.054 120.465 120.500 0.032 0.000 2.083 237 R HA -0.192 -5.875 4.340 -16.704 0.000 0.237 237 R C 2.262 178.574 176.300 0.020 0.000 1.137 237 R CA 2.083 58.193 56.100 0.017 0.000 0.951 237 R CB -0.335 29.959 30.300 -0.009 0.000 0.851 237 R HN 0.547 nan 8.270 nan 0.000 0.434 238 K N -0.370 120.048 120.400 0.030 0.000 2.097 238 K HA -0.114 -5.817 4.320 -16.704 0.000 0.206 238 K C 1.902 178.494 176.600 -0.013 0.000 1.049 238 K CA 1.429 57.723 56.287 0.013 0.000 0.933 238 K CB -0.094 32.413 32.500 0.011 0.000 0.717 238 K HN 0.282 nan 8.250 nan 0.000 0.442 239 A N 0.256 123.065 122.820 -0.018 0.000 1.897 239 A HA -0.052 -5.754 4.320 -16.704 0.000 0.215 239 A C 2.170 179.745 177.584 -0.015 0.000 1.181 239 A CA 1.143 53.162 52.037 -0.030 0.000 0.620 239 A CB -0.377 18.605 19.000 -0.031 0.000 0.821 239 A HN 0.144 nan 8.150 nan 0.000 0.443 240 V N 0.317 120.231 119.914 0.000 0.000 2.358 240 V HA -0.213 -6.116 4.120 -16.704 0.000 0.246 240 V C 2.321 178.418 176.094 0.005 0.000 1.047 240 V CA 2.056 64.360 62.300 0.007 0.000 1.035 240 V CB -0.766 31.069 31.823 0.021 0.000 0.658 240 V HN 0.588 nan 8.190 nan 0.000 0.452 241 E N -0.451 119.753 120.200 0.006 0.000 2.268 241 E HA -0.166 -5.838 4.350 -16.704 0.000 0.195 241 E C 1.892 178.491 176.600 -0.003 0.000 0.995 241 E CA 0.840 57.243 56.400 0.005 0.000 0.836 241 E CB 0.011 29.716 29.700 0.008 0.000 0.763 241 E HN 0.357 nan 8.360 nan 0.000 0.491 242 L N 0.156 121.373 121.223 -0.010 0.000 2.477 242 L HA 0.034 -5.649 4.340 -16.704 0.000 0.220 242 L C 0.036 176.894 176.870 -0.021 0.000 1.106 242 L CA 0.619 55.448 54.840 -0.018 0.000 0.851 242 L CB 0.218 42.259 42.059 -0.029 0.000 0.994 242 L HN -0.023 nan 8.230 nan 0.000 0.462 243 D N -1.447 118.943 120.400 -0.017 0.000 2.699 243 D HA -0.242 -5.625 4.640 -16.704 0.000 0.239 243 D C 1.235 177.518 176.300 -0.029 0.000 1.136 243 D CA 0.402 54.392 54.000 -0.017 0.000 0.668 243 D CB -0.930 39.863 40.800 -0.013 0.000 1.060 243 D HN 0.211 nan 8.370 nan 0.000 0.429 244 L N -0.814 120.386 121.223 -0.039 0.000 2.141 244 L HA -0.017 -5.700 4.340 -16.704 0.000 0.209 244 L C 1.378 178.213 176.870 -0.058 0.000 1.094 244 L CA 0.969 55.775 54.840 -0.057 0.000 0.763 244 L CB 0.060 42.076 42.059 -0.072 0.000 0.908 244 L HN 0.286 nan 8.230 nan 0.000 0.437 245 V N 1.623 121.512 119.914 -0.042 0.000 2.327 245 V HA 0.343 -5.560 4.120 -16.704 0.000 0.272 245 V C -2.111 173.970 176.094 -0.020 0.000 1.019 245 V CA -1.248 61.031 62.300 -0.036 0.000 0.814 245 V CB 1.324 33.130 31.823 -0.028 0.000 1.040 245 V HN -0.014 nan 8.190 nan 0.000 0.440 246 P HA 0.308 nan 4.420 nan 0.000 0.243 246 P C 0.962 178.256 177.300 -0.011 0.000 1.672 246 P CA 0.176 63.268 63.100 -0.013 0.000 1.000 246 P CB 0.583 32.275 31.700 -0.015 0.000 1.562 247 G N -0.424 108.369 108.800 -0.011 0.000 3.042 247 G HA2 0.036 -6.026 3.960 -16.704 0.000 0.212 247 G HA3 0.036 -6.026 3.960 -16.704 0.000 0.212 247 G C 1.279 176.178 174.900 -0.002 0.000 1.166 247 G CA 0.176 45.271 45.100 -0.008 0.000 0.767 247 G HN 0.192 nan 8.290 nan 0.000 0.546 248 R N -1.255 119.245 120.500 -0.000 0.000 3.040 248 R HA 0.541 -5.141 4.340 -16.704 0.000 0.097 248 R C -0.534 175.768 176.300 0.003 0.000 0.899 248 R CA 0.184 56.285 56.100 0.001 0.000 0.710 248 R CB 0.345 30.645 30.300 0.001 0.000 0.643 248 R HN 0.081 nan 8.270 nan 0.000 0.353 249 S N -0.140 115.561 115.700 0.001 0.000 2.615 249 S HA 0.336 -5.217 4.470 -16.704 0.000 0.269 249 S C -2.576 172.026 174.600 0.003 0.000 1.161 249 S CA -0.927 57.276 58.200 0.006 0.000 0.817 249 S CB 2.194 65.396 63.200 0.004 0.000 1.131 249 S HN 0.312 nan 8.310 nan 0.000 0.467 250 P HA 0.026 nan 4.420 nan 0.000 0.222 250 P C 1.079 178.376 177.300 -0.005 0.000 1.147 250 P CA 0.980 64.093 63.100 0.023 0.000 0.790 250 P CB -0.151 31.583 31.700 0.057 0.000 0.780 251 I N 0.374 120.911 120.570 -0.056 0.000 2.286 251 I HA -0.188 -6.041 4.170 -16.704 0.000 0.245 251 I C 2.390 178.435 176.117 -0.120 0.000 1.104 251 I CA 1.561 62.750 61.300 -0.186 0.000 1.397 251 I CB -1.061 36.727 38.000 -0.353 0.000 1.072 251 I HN -0.034 nan 8.210 nan 0.000 0.417 252 S N 0.926 116.586 115.700 -0.067 0.000 2.399 252 S HA -0.103 -5.656 4.470 -16.704 0.000 0.231 252 S C 2.002 176.600 174.600 -0.003 0.000 1.022 252 S CA 1.093 59.274 58.200 -0.032 0.000 0.983 252 S CB -0.856 62.336 63.200 -0.013 0.000 0.803 252 S HN 0.293 nan 8.310 nan 0.000 0.480 253 V N 2.193 122.109 119.914 0.003 0.000 2.515 253 V HA -0.083 -5.985 4.120 -16.704 0.000 0.250 253 V C 2.869 178.983 176.094 0.034 0.000 1.058 253 V CA 1.344 63.660 62.300 0.027 0.000 1.064 253 V CB -1.500 30.335 31.823 0.021 0.000 0.675 253 V HN 0.593 nan 8.190 nan 0.000 0.461 254 A N 0.546 123.372 122.820 0.010 0.000 1.858 254 A HA -0.091 -5.794 4.320 -16.704 0.000 0.216 254 A C 2.472 180.069 177.584 0.021 0.000 1.190 254 A CA 2.086 54.132 52.037 0.016 0.000 0.617 254 A CB -0.924 18.070 19.000 -0.010 0.000 0.827 254 A HN 0.549 nan 8.150 nan 0.000 0.443 255 A N -0.205 122.612 122.820 -0.006 0.000 1.908 255 A HA 0.128 -5.575 4.320 -16.704 0.000 0.218 255 A C 2.492 180.105 177.584 0.047 0.000 1.181 255 A CA 2.246 54.279 52.037 -0.007 0.000 0.627 255 A CB -1.016 17.965 19.000 -0.032 0.000 0.818 255 A HN 1.106 nan 8.150 nan 0.000 0.445 256 A N -0.314 122.551 122.820 0.076 0.000 1.930 256 A HA 0.210 -5.493 4.320 -16.704 0.000 0.217 256 A C 2.448 180.149 177.584 0.194 0.000 1.175 256 A CA 1.868 53.995 52.037 0.150 0.000 0.627 256 A CB -0.870 18.226 19.000 0.160 0.000 0.815 256 A HN 1.047 nan 8.150 nan 0.000 0.443 257 A N 0.026 122.932 122.820 0.143 0.000 1.969 257 A HA -0.040 -5.743 4.320 -16.704 0.000 0.218 257 A C 2.043 179.727 177.584 0.168 0.000 1.169 257 A CA 1.366 53.492 52.037 0.149 0.000 0.635 257 A CB -0.587 18.482 19.000 0.115 0.000 0.810 257 A HN 0.511 nan 8.150 nan 0.000 0.445 258 I N -2.022 118.633 120.570 0.143 0.000 2.286 258 I HA -0.252 -6.105 4.170 -16.704 0.000 0.248 258 I C 2.460 178.699 176.117 0.204 0.000 1.115 258 I CA 1.458 62.841 61.300 0.138 0.000 1.392 258 I CB -0.400 37.639 38.000 0.065 0.000 1.065 258 I HN 0.454 nan 8.210 nan 0.000 0.418 259 Y N 1.146 121.475 120.300 0.049 0.000 2.200 259 Y HA -0.265 -5.752 4.550 -16.728 0.000 0.290 259 Y C 2.540 178.479 175.900 0.066 0.000 1.137 259 Y CA 1.595 59.715 58.100 0.034 0.000 1.163 259 Y CB -0.379 38.080 38.460 -0.002 0.000 0.988 259 Y HN 0.115 nan 8.280 nan 0.000 0.518 260 M N 0.379 120.049 119.600 0.116 0.000 2.117 260 M HA -0.089 -5.631 4.480 -16.704 0.000 0.262 260 M C 2.189 178.584 176.300 0.159 0.000 1.065 260 M CA 2.153 57.511 55.300 0.096 0.000 1.114 260 M CB -0.924 31.803 32.600 0.212 0.000 1.361 260 M HN 0.208 nan 8.290 nan 0.000 0.408 261 A N -1.123 121.830 122.820 0.221 0.000 1.902 261 A HA -0.128 -5.831 4.320 -16.704 0.000 0.217 261 A C 2.246 179.975 177.584 0.242 0.000 1.181 261 A CA 2.194 54.433 52.037 0.336 0.000 0.623 261 A CB -1.123 18.067 19.000 0.317 0.000 0.818 261 A HN 0.602 nan 8.150 nan 0.000 0.443 262 S N -0.359 115.427 115.700 0.143 0.000 2.368 262 S HA -0.203 -5.755 4.470 -16.704 0.000 0.225 262 S C 2.123 176.745 174.600 0.037 0.000 1.030 262 S CA 1.613 59.866 58.200 0.089 0.000 0.999 262 S CB -0.342 62.923 63.200 0.108 0.000 0.844 262 S HN 0.781 nan 8.310 nan 0.000 0.459 263 Q N 2.415 122.192 119.800 -0.037 0.000 2.030 263 Q HA -0.021 -5.704 4.340 -16.704 0.000 0.204 263 Q C 1.855 177.888 176.000 0.056 0.000 0.986 263 Q CA 2.060 57.822 55.803 -0.069 0.000 0.843 263 Q CB -0.781 27.853 28.738 -0.174 0.000 0.904 263 Q HN 0.434 nan 8.270 nan 0.000 0.420 264 A N -0.535 122.405 122.820 0.199 0.000 2.209 264 A HA 0.063 -5.640 4.320 -16.704 0.000 0.212 264 A C 1.616 179.300 177.584 0.166 0.000 1.158 264 A CA 1.018 53.245 52.037 0.316 0.000 0.742 264 A CB -0.133 19.287 19.000 0.701 0.000 0.790 264 A HN 0.356 nan 8.150 nan 0.000 0.472 265 S N -1.129 114.632 115.700 0.102 0.000 2.568 265 S HA 0.469 -5.084 4.470 -16.704 0.000 0.232 265 S C 0.884 175.475 174.600 -0.015 0.000 0.975 265 S CA 0.428 58.638 58.200 0.016 0.000 0.949 265 S CB 0.208 63.420 63.200 0.020 0.000 0.829 265 S HN 1.589 nan 8.310 nan 0.000 0.479 266 A N 1.404 124.212 122.820 -0.021 0.000 2.872 266 A HA -0.162 -5.865 4.320 -16.704 0.000 0.273 266 A C -0.028 177.547 177.584 -0.015 0.000 1.442 266 A CA 0.655 52.672 52.037 -0.033 0.000 0.801 266 A CB -1.436 17.534 19.000 -0.050 0.000 1.031 266 A HN 0.356 nan 8.150 nan 0.000 0.582 267 E N 0.476 120.676 120.200 0.000 0.000 2.081 267 E HA 0.264 -5.409 4.350 -16.704 0.000 0.276 267 E C -0.178 176.437 176.600 0.026 0.000 0.950 267 E CA -0.419 55.992 56.400 0.017 0.000 0.776 267 E CB 0.852 30.572 29.700 0.035 0.000 1.094 267 E HN 0.515 nan 8.360 nan 0.000 0.402 268 K N 3.355 123.774 120.400 0.031 0.000 2.127 268 K HA 0.218 -5.485 4.320 -16.704 0.000 0.261 268 K C 0.274 176.931 176.600 0.094 0.000 1.129 268 K CA -0.240 56.077 56.287 0.050 0.000 0.993 268 K CB 0.548 33.068 32.500 0.032 0.000 1.410 268 K HN 0.040 nan 8.250 nan 0.000 0.380 269 R N 0.702 121.304 120.500 0.171 0.000 2.758 269 R HA 0.335 -5.348 4.340 -16.704 0.000 0.265 269 R C -0.304 176.168 176.300 0.287 0.000 1.016 269 R CA -0.244 55.983 56.100 0.212 0.000 1.040 269 R CB 1.192 31.637 30.300 0.242 0.000 1.152 269 R HN 0.435 nan 8.270 nan 0.000 0.503 270 T N -0.482 114.132 114.554 0.101 0.000 2.948 270 T HA 0.238 -5.434 4.350 -16.704 0.000 0.285 270 T C 0.723 175.269 174.700 -0.257 0.000 1.019 270 T CA -0.849 61.253 62.100 0.004 0.000 1.013 270 T CB 1.484 70.362 68.868 0.017 0.000 1.117 270 T HN 0.492 nan 8.240 nan 0.000 0.533 271 Q N -0.292 119.329 119.800 -0.299 0.000 2.311 271 Q HA -0.020 -5.703 4.340 -16.704 0.000 0.203 271 Q C 2.196 178.081 176.000 -0.191 0.000 0.954 271 Q CA 0.574 56.153 55.803 -0.375 0.000 0.885 271 Q CB -0.027 28.555 28.738 -0.259 0.000 0.963 271 Q HN 0.639 nan 8.270 nan 0.000 0.471 272 K N 1.222 121.556 120.400 -0.110 0.000 2.063 272 K HA -0.246 -5.948 4.320 -16.704 0.000 0.208 272 K C 1.417 177.984 176.600 -0.055 0.000 1.048 272 K CA 1.667 57.919 56.287 -0.059 0.000 0.928 272 K CB 0.195 32.679 32.500 -0.027 0.000 0.713 272 K HN 0.083 nan 8.250 nan 0.000 0.442 273 E N 0.714 120.874 120.200 -0.066 0.000 2.058 273 E HA -0.179 -5.851 4.350 -16.704 0.000 0.194 273 E C 1.911 178.479 176.600 -0.053 0.000 0.997 273 E CA 1.773 58.145 56.400 -0.046 0.000 0.801 273 E CB -0.123 29.549 29.700 -0.047 0.000 0.746 273 E HN 0.409 nan 8.360 nan 0.000 0.450 274 I N -0.059 120.451 120.570 -0.101 0.000 2.439 274 I HA -0.078 -5.931 4.170 -16.704 0.000 0.251 274 I C 2.283 178.371 176.117 -0.047 0.000 1.139 274 I CA 0.939 62.184 61.300 -0.091 0.000 1.438 274 I CB -0.400 37.516 38.000 -0.140 0.000 1.085 274 I HN 0.156 nan 8.210 nan 0.000 0.427 275 G N 0.515 109.282 108.800 -0.055 0.000 2.395 275 G HA2 -0.243 -6.306 3.960 -16.704 0.000 0.214 275 G HA3 -0.243 -6.306 3.960 -16.704 0.000 0.214 275 G C 1.233 176.131 174.900 -0.002 0.000 1.177 275 G CA 1.143 46.226 45.100 -0.029 0.000 0.794 275 G HN 0.349 nan 8.290 nan 0.000 0.532 276 D N -0.155 120.245 120.400 0.001 0.000 2.527 276 D HA 0.069 -5.313 4.640 -16.704 0.000 0.249 276 D C 2.564 178.889 176.300 0.042 0.000 1.029 276 D CA 0.114 54.124 54.000 0.017 0.000 0.951 276 D CB -0.106 40.700 40.800 0.010 0.000 1.093 276 D HN 0.227 nan 8.370 nan 0.000 0.464 277 I N 0.970 121.568 120.570 0.046 0.000 2.127 277 I HA -0.247 -6.100 4.170 -16.704 0.000 0.241 277 I C 2.494 178.716 176.117 0.175 0.000 1.075 277 I CA 1.399 62.750 61.300 0.086 0.000 1.334 277 I CB -0.471 37.569 38.000 0.068 0.000 1.040 277 I HN 0.077 nan 8.210 nan 0.000 0.405 278 A N 0.317 123.237 122.820 0.167 0.000 1.930 278 A HA 0.068 -5.635 4.320 -16.704 0.000 0.217 278 A C 2.016 179.797 177.584 0.329 0.000 1.175 278 A CA 1.412 53.657 52.037 0.347 0.000 0.627 278 A CB -0.986 18.048 19.000 0.057 0.000 0.815 278 A HN 0.675 nan 8.150 nan 0.000 0.443 279 G N -1.946 106.940 108.800 0.143 0.000 2.160 279 G HA2 -0.212 -6.275 3.960 -16.704 0.000 0.244 279 G HA3 -0.212 -6.275 3.960 -16.704 0.000 0.244 279 G C 0.646 175.588 174.900 0.070 0.000 1.022 279 G CA 0.550 45.702 45.100 0.085 0.000 0.741 279 G HN 0.725 nan 8.290 nan 0.000 0.508 280 V N -0.549 119.402 119.914 0.062 0.000 2.403 280 V HA 0.749 -5.153 4.120 -16.704 0.000 0.228 280 V C 1.396 177.493 176.094 0.005 0.000 1.082 280 V CA 1.811 64.129 62.300 0.029 0.000 1.073 280 V CB -0.041 31.789 31.823 0.012 0.000 0.696 280 V HN 1.936 nan 8.190 nan 0.000 0.485 281 A N -0.167 122.649 122.820 -0.005 0.000 2.498 281 A HA 0.359 -5.343 4.320 -16.704 0.000 0.305 281 A C 0.078 177.651 177.584 -0.019 0.000 1.031 281 A CA 0.147 52.178 52.037 -0.009 0.000 0.998 281 A CB 0.603 19.598 19.000 -0.008 0.000 1.429 281 A HN 0.426 nan 8.150 nan 0.000 0.387 282 D N 2.132 122.518 120.400 -0.023 0.000 2.087 282 D HA -0.163 -5.546 4.640 -16.704 0.000 0.192 282 D C 1.568 177.854 176.300 -0.024 0.000 0.993 282 D CA 2.351 56.328 54.000 -0.038 0.000 0.828 282 D CB 0.247 41.026 40.800 -0.035 0.000 0.968 282 D HN 0.582 nan 8.370 nan 0.000 0.448 283 V N -0.149 119.760 119.914 -0.010 0.000 2.867 283 V HA -0.162 -6.064 4.120 -16.704 0.000 0.260 283 V C 2.147 178.250 176.094 0.014 0.000 1.099 283 V CA 2.154 64.456 62.300 0.004 0.000 1.122 283 V CB -0.708 31.117 31.823 0.004 0.000 0.708 283 V HN 0.368 nan 8.190 nan 0.000 0.490 284 T N 0.210 114.769 114.554 0.008 0.000 2.867 284 T HA -0.085 -5.757 4.350 -16.704 0.000 0.268 284 T C 1.609 176.332 174.700 0.038 0.000 1.057 284 T CA 1.811 63.920 62.100 0.016 0.000 1.136 284 T CB -0.254 68.616 68.868 0.003 0.000 0.874 284 T HN 0.558 nan 8.240 nan 0.000 0.466 285 I N 0.565 121.156 120.570 0.035 0.000 2.252 285 I HA -0.118 -5.971 4.170 -16.704 0.000 0.245 285 I C 2.673 178.870 176.117 0.132 0.000 1.102 285 I CA 1.077 62.422 61.300 0.075 0.000 1.385 285 I CB -0.289 37.725 38.000 0.023 0.000 1.064 285 I HN 0.060 nan 8.210 nan 0.000 0.414 286 R N 1.213 121.770 120.500 0.095 0.000 2.092 286 R HA -0.143 -5.825 4.340 -16.704 0.000 0.231 286 R C 2.172 178.546 176.300 0.122 0.000 1.119 286 R CA 1.569 57.740 56.100 0.118 0.000 0.970 286 R CB -0.350 29.989 30.300 0.065 0.000 0.864 286 R HN 0.404 nan 8.270 nan 0.000 0.440 287 Q N -0.810 119.038 119.800 0.080 0.000 2.079 287 Q HA -0.059 -5.742 4.340 -16.704 0.000 0.200 287 Q C 2.021 178.059 176.000 0.064 0.000 0.974 287 Q CA 1.891 57.727 55.803 0.056 0.000 0.840 287 Q CB 0.102 28.860 28.738 0.032 0.000 0.898 287 Q HN 0.313 nan 8.270 nan 0.000 0.430 288 S N 0.130 115.884 115.700 0.090 0.000 2.357 288 S HA -0.124 -5.677 4.470 -16.704 0.000 0.221 288 S C 0.935 175.613 174.600 0.130 0.000 1.031 288 S CA 0.601 58.854 58.200 0.089 0.000 0.982 288 S CB -0.243 63.015 63.200 0.097 0.000 0.853 288 S HN 0.353 nan 8.310 nan 0.000 0.458 289 Y N 2.900 123.252 120.300 0.087 0.000 3.007 289 Y HA 0.232 -5.237 4.550 -16.697 0.000 0.390 289 Y C 1.544 177.560 175.900 0.193 0.000 1.065 289 Y CA -0.254 57.939 58.100 0.154 0.000 1.845 289 Y CB -0.306 38.243 38.460 0.149 0.000 1.828 289 Y HN -0.022 nan 8.280 nan 0.000 0.458 290 R N 0.267 120.831 120.500 0.107 0.000 2.006 290 R HA 0.206 -5.477 4.340 -16.704 0.000 0.181 290 R C 1.164 177.294 176.300 -0.284 0.000 1.617 290 R CA 0.945 57.044 56.100 -0.001 0.000 1.276 290 R CB -0.594 29.701 30.300 -0.009 0.000 1.107 290 R HN 0.512 nan 8.270 nan 0.000 0.474 291 L N -0.039 121.032 121.223 -0.254 0.000 2.791 291 L HA 0.463 -5.220 4.340 -16.704 0.000 0.239 291 L C 1.531 178.215 176.870 -0.310 0.000 1.203 291 L CA 0.191 54.823 54.840 -0.346 0.000 1.002 291 L CB 0.203 42.138 42.059 -0.207 0.000 1.295 291 L HN 0.104 nan 8.230 nan 0.000 0.504 292 I N 0.522 120.929 120.570 -0.272 0.000 2.928 292 I HA -0.054 -5.907 4.170 -16.704 0.000 0.266 292 I C 0.113 176.141 176.117 -0.149 0.000 1.234 292 I CA 0.208 61.409 61.300 -0.165 0.000 1.483 292 I CB 0.295 38.228 38.000 -0.111 0.000 1.097 292 I HN 0.488 nan 8.210 nan 0.000 0.455 293 Y N -0.608 119.538 120.300 -0.258 0.000 2.328 293 Y HA 0.566 -4.911 4.550 -16.711 0.000 0.336 293 Y C -2.041 173.760 175.900 -0.165 0.000 0.960 293 Y CA -3.246 54.706 58.100 -0.246 0.000 1.134 293 Y CB -0.329 37.946 38.460 -0.308 0.000 1.166 293 Y HN -0.137 nan 8.280 nan 0.000 0.464 294 P HA -0.023 nan 4.420 nan 0.000 0.218 294 P C 0.007 177.286 177.300 -0.035 0.000 1.152 294 P CA 1.496 64.538 63.100 -0.097 0.000 0.826 294 P CB 0.578 32.233 31.700 -0.074 0.000 0.790 295 R N -2.334 118.185 120.500 0.032 0.000 2.700 295 R HA 0.549 -5.133 4.340 -16.704 0.000 0.151 295 R C 0.470 176.814 176.300 0.073 0.000 0.918 295 R CA 0.484 56.620 56.100 0.059 0.000 1.891 295 R CB -0.296 30.013 30.300 0.015 0.000 1.667 295 R HN 0.158 nan 8.270 nan 0.000 0.523 296 A N 1.369 124.201 122.820 0.020 0.000 2.569 296 A HA 0.736 -4.966 4.320 -16.704 0.000 0.290 296 A C -2.597 174.895 177.584 -0.153 0.000 1.136 296 A CA -2.009 49.996 52.037 -0.054 0.000 0.710 296 A CB 1.171 20.137 19.000 -0.057 0.000 1.303 296 A HN 0.022 nan 8.150 nan 0.000 0.413 297 P HA 0.083 nan 4.420 nan 0.000 0.235 297 P C -0.702 176.127 177.300 -0.784 0.000 1.720 297 P CA 0.265 63.052 63.100 -0.523 0.000 1.003 297 P CB -0.376 31.002 31.700 -0.538 0.000 1.968 298 D N 1.450 121.566 120.400 -0.475 0.000 2.977 298 D HA 0.072 -5.310 4.640 -16.704 0.000 0.241 298 D C 1.036 177.073 176.300 -0.438 0.000 1.206 298 D CA 0.188 53.943 54.000 -0.409 0.000 0.902 298 D CB 0.142 40.818 40.800 -0.206 0.000 1.131 298 D HN 0.372 nan 8.370 nan 0.000 0.447 299 L N -0.132 120.645 121.223 -0.744 0.000 2.769 299 L HA 0.177 -5.506 4.340 -16.704 0.000 0.240 299 L C -0.118 176.518 176.870 -0.390 0.000 1.163 299 L CA -0.114 54.423 54.840 -0.506 0.000 0.962 299 L CB 0.123 41.905 42.059 -0.462 0.000 1.258 299 L HN -0.079 nan 8.230 nan 0.000 0.513 300 F N 0.375 120.194 119.950 -0.218 0.000 2.405 300 F HA 0.370 -5.127 4.527 -16.707 0.000 0.355 300 F C -1.414 174.364 175.800 -0.038 0.000 1.121 300 F CA -3.015 54.883 58.000 -0.170 0.000 1.112 300 F CB 0.187 39.045 39.000 -0.237 0.000 1.126 300 F HN -0.187 nan 8.300 nan 0.000 0.481 301 P HA 0.017 nan 4.420 nan 0.000 0.209 301 P C 0.739 178.116 177.300 0.128 0.000 1.203 301 P CA 2.118 65.307 63.100 0.150 0.000 0.916 301 P CB 0.349 32.163 31.700 0.189 0.000 0.763 302 T N -5.282 109.345 114.554 0.122 0.000 3.466 302 T HA -0.032 -5.704 4.350 -16.704 0.000 0.281 302 T C 1.127 175.853 174.700 0.043 0.000 0.857 302 T CA 0.158 62.305 62.100 0.078 0.000 0.961 302 T CB -1.048 67.852 68.868 0.054 0.000 1.211 302 T HN 0.140 nan 8.240 nan 0.000 0.559 303 D N 1.120 121.517 120.400 -0.005 0.000 2.264 303 D HA -0.027 -5.410 4.640 -16.704 0.000 0.208 303 D C 0.375 176.623 176.300 -0.086 0.000 0.966 303 D CA 0.151 54.092 54.000 -0.099 0.000 0.864 303 D CB -0.291 40.337 40.800 -0.288 0.000 0.933 303 D HN 0.386 nan 8.370 nan 0.000 0.499 304 F N 1.723 121.600 119.950 -0.121 0.000 2.468 304 F HA 0.180 -5.315 4.527 -16.703 0.000 0.356 304 F C 1.473 177.155 175.800 -0.197 0.000 1.167 304 F CA -0.563 57.328 58.000 -0.183 0.000 1.135 304 F CB 1.145 39.994 39.000 -0.252 0.000 1.197 304 F HN -0.332 nan 8.300 nan 0.000 0.569 305 K N 4.330 124.652 120.400 -0.129 0.000 2.432 305 K HA 0.027 -5.676 4.320 -16.704 0.000 0.196 305 K C -0.401 176.256 176.600 0.094 0.000 1.038 305 K CA 0.359 56.628 56.287 -0.030 0.000 0.986 305 K CB -0.318 32.133 32.500 -0.082 0.000 0.782 305 K HN 0.457 nan 8.250 nan 0.000 0.485 306 F N 0.602 120.466 119.950 -0.143 0.000 2.173 306 F HA -0.233 -5.732 4.527 -16.710 0.000 0.477 306 F C 0.559 176.310 175.800 -0.081 0.000 1.237 306 F CA 0.434 58.398 58.000 -0.060 0.000 1.543 306 F CB -1.401 37.542 39.000 -0.096 0.000 2.432 306 F HN 0.340 nan 8.300 nan 0.000 0.736 307 D N 2.184 122.529 120.400 -0.093 0.000 2.084 307 D HA -0.073 -5.455 4.640 -16.704 0.000 0.194 307 D C 0.679 176.801 176.300 -0.297 0.000 0.990 307 D CA 2.055 55.947 54.000 -0.180 0.000 0.826 307 D CB 0.150 40.866 40.800 -0.140 0.000 0.971 307 D HN 0.454 nan 8.370 nan 0.000 0.453 308 T N 2.402 116.679 114.554 -0.461 0.000 2.738 308 T HA 0.256 -5.416 4.350 -16.704 0.000 0.294 308 T C -2.291 171.878 174.700 -0.884 0.000 0.914 308 T CA -1.085 60.704 62.100 -0.518 0.000 1.052 308 T CB 1.503 70.151 68.868 -0.367 0.000 0.897 308 T HN 0.169 nan 8.240 nan 0.000 0.522 309 P HA 0.177 nan 4.420 nan 0.000 0.214 309 P C 0.997 178.198 177.300 -0.165 0.000 1.826 309 P CA -0.342 62.562 63.100 -0.327 0.000 0.977 309 P CB -0.229 31.383 31.700 -0.147 0.000 1.930 310 V N -3.414 116.394 119.914 -0.176 0.000 3.174 310 V HA 0.004 -5.899 4.120 -16.704 0.000 0.254 310 V C 1.108 177.247 176.094 0.075 0.000 1.120 310 V CA 0.727 63.005 62.300 -0.036 0.000 1.114 310 V CB -0.977 30.825 31.823 -0.036 0.000 0.756 310 V HN 0.171 nan 8.190 nan 0.000 0.467 311 D N 0.264 120.794 120.400 0.216 0.000 4.365 311 D HA -0.322 -5.705 4.640 -16.704 0.000 0.211 311 D C 0.990 177.399 176.300 0.182 0.000 1.059 311 D CA 2.487 56.640 54.000 0.255 0.000 2.239 311 D CB -0.967 39.921 40.800 0.147 0.000 1.164 311 D HN 0.654 nan 8.370 nan 0.000 0.406 312 K N 1.555 122.018 120.400 0.106 0.000 2.167 312 K HA 0.239 -5.464 4.320 -16.704 0.000 0.275 312 K C -0.528 176.113 176.600 0.069 0.000 1.103 312 K CA -0.053 56.277 56.287 0.070 0.000 0.963 312 K CB -0.113 32.414 32.500 0.045 0.000 1.243 312 K HN 0.116 nan 8.250 nan 0.000 0.407 313 L N 7.532 128.800 121.223 0.076 0.000 2.502 313 L HA 0.433 -5.249 4.340 -16.704 0.000 0.247 313 L C -2.554 174.324 176.870 0.014 0.000 1.180 313 L CA -1.787 53.094 54.840 0.070 0.000 0.956 313 L CB 1.028 43.179 42.059 0.154 0.000 1.282 313 L HN 0.468 nan 8.230 nan 0.000 0.470 314 P HA 0.454 nan 4.420 nan 0.000 0.296 314 P C -1.350 175.999 177.300 0.082 0.000 1.301 314 P CA -0.319 62.788 63.100 0.012 0.000 0.862 314 P CB 1.380 33.108 31.700 0.047 0.000 1.046 315 Q N 1.343 121.218 119.800 0.124 0.000 2.371 315 Q HA -0.094 -5.777 4.340 -16.704 0.000 0.312 315 Q C -0.351 175.740 176.000 0.152 0.000 1.378 315 Q CA 0.043 55.970 55.803 0.208 0.000 0.744 315 Q CB -1.803 27.107 28.738 0.286 0.000 1.042 315 Q HN 0.458 nan 8.270 nan 0.000 0.344 316 L N 0.000 121.252 121.223 0.048 0.000 2.949 316 L HA 0.000 -5.683 4.340 -16.704 0.000 0.249 316 L CA 0.000 54.651 54.840 -0.315 0.000 0.813 316 L CB 0.000 41.974 42.059 -0.141 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502