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 3fhb_1_A DATA FIRST_RESID 176 DATA SEQUENCE SMKRVQPCSL DPATQKLITN IFSKEMFKNT MALMDLDVKK MPLGKLSKQQ DATA SEQUENCE IARGFEALEA LEEALKGPTD GGQSLEELSS HFYTVIPHNF GHSQPPPINS DATA SEQUENCE PELLQAKKDM LLVLADIELA QALQAVSEQE KTVEEVPHPL DRDYQLLKCQ DATA SEQUENCE LQLLDSGAPE YKVIQTYLEQ TGSNHRCPTL QHIWKVNQEG EEDRFQAHSK DATA SEQUENCE LGNRKLLWHG TNMAVVAAIL TSGLRIMPHS GGRVGKGIYF ASENSKSAGY DATA SEQUENCE VIGMKCGAHH VGYMFLGEVA LGREHHINTD NPSLKSPPPG FDSVIARGHT DATA SEQUENCE EPDPTQDTEL ELDGQQVVVP QGQPVPCPEF SSSTFSQSEY LIYQESQCRL DATA SEQUENCE RYLLEVH 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 176 S HA 0.000 nan 4.470 nan 0.000 0.327 176 S C 0.000 174.598 174.600 -0.004 0.000 1.055 176 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 176 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 177 M N 3.616 123.214 119.600 -0.004 0.000 2.080 177 M HA 0.498 4.958 4.480 -0.034 0.000 0.350 177 M C -0.877 175.420 176.300 -0.005 0.000 1.173 177 M CA -0.066 55.231 55.300 -0.005 0.000 1.052 177 M CB 0.815 33.413 32.600 -0.004 0.000 1.577 177 M HN 0.085 nan 8.290 nan 0.000 0.455 178 K N 3.773 124.169 120.400 -0.007 0.000 2.350 178 K HA 0.157 4.457 4.320 -0.034 0.000 0.279 178 K C -0.291 176.306 176.600 -0.006 0.000 1.027 178 K CA -0.289 55.994 56.287 -0.006 0.000 0.969 178 K CB 0.642 33.136 32.500 -0.010 0.000 0.954 178 K HN 0.624 nan 8.250 nan 0.000 0.474 179 R N 2.109 122.608 120.500 -0.002 0.000 2.347 179 R HA 0.058 4.378 4.340 -0.034 0.000 0.304 179 R C -0.394 175.907 176.300 0.002 0.000 1.072 179 R CA -0.425 55.676 56.100 0.002 0.000 0.980 179 R CB 0.525 30.828 30.300 0.006 0.000 0.986 179 R HN 0.474 nan 8.270 nan 0.000 0.448 180 V N 3.053 122.968 119.914 0.001 0.000 2.385 180 V HA 0.306 4.406 4.120 -0.034 0.000 0.269 180 V C -0.289 175.824 176.094 0.032 0.000 1.043 180 V CA -0.601 61.701 62.300 0.003 0.000 0.906 180 V CB 1.234 33.040 31.823 -0.028 0.000 0.995 180 V HN 0.834 nan 8.190 nan 0.000 0.467 181 Q N 5.465 125.292 119.800 0.045 0.000 2.354 181 Q HA 0.385 4.705 4.340 -0.034 0.000 0.244 181 Q C -2.253 173.801 176.000 0.090 0.000 0.969 181 Q CA -1.502 54.334 55.803 0.055 0.000 0.885 181 Q CB 0.514 29.279 28.738 0.046 0.000 1.241 181 Q HN 0.633 nan 8.270 nan 0.000 0.461 182 P HA -0.078 nan 4.420 nan 0.000 0.269 182 P C -0.770 176.548 177.300 0.030 0.000 1.217 182 P CA -0.280 62.855 63.100 0.058 0.000 0.783 182 P CB 0.460 32.173 31.700 0.023 0.000 0.898 183 C N 2.179 121.432 119.300 -0.079 0.000 2.585 183 C HA 0.159 4.599 4.460 -0.034 0.000 0.406 183 C C 2.053 176.971 174.990 -0.119 0.000 1.312 183 C CA 0.595 59.485 59.018 -0.212 0.000 1.924 183 C CB -1.054 26.301 27.740 -0.641 0.000 2.578 183 C HN 0.713 nan 8.230 nan 0.000 0.580 184 S N 5.174 120.830 115.700 -0.074 0.000 2.562 184 S HA 0.139 4.589 4.470 -0.034 0.000 0.221 184 S C 0.303 174.854 174.600 -0.083 0.000 0.975 184 S CA 0.190 58.359 58.200 -0.052 0.000 0.918 184 S CB -0.334 62.858 63.200 -0.013 0.000 0.772 184 S HN 0.732 nan 8.310 nan 0.000 0.531 185 L N 2.991 124.139 121.223 -0.125 0.000 2.350 185 L HA 0.425 4.745 4.340 -0.034 0.000 0.275 185 L C 0.154 176.963 176.870 -0.102 0.000 1.099 185 L CA -0.922 53.833 54.840 -0.142 0.000 0.808 185 L CB 0.684 42.637 42.059 -0.176 0.000 1.149 185 L HN 0.301 nan 8.230 nan 0.000 0.442 186 D N 2.263 122.619 120.400 -0.074 0.000 2.360 186 D HA 0.119 4.739 4.640 -0.034 0.000 0.242 186 D C -2.049 174.228 176.300 -0.039 0.000 1.184 186 D CA -1.268 52.703 54.000 -0.048 0.000 0.930 186 D CB 0.466 41.246 40.800 -0.033 0.000 1.161 186 D HN 0.186 nan 8.370 nan 0.000 0.447 187 P HA -0.175 nan 4.420 nan 0.000 0.215 187 P C 1.193 178.492 177.300 -0.001 0.000 1.153 187 P CA 2.249 65.341 63.100 -0.012 0.000 0.853 187 P CB -0.110 31.590 31.700 0.001 0.000 0.788 188 A N -1.000 121.788 122.820 -0.054 0.000 1.898 188 A HA -0.153 4.147 4.320 -0.034 0.000 0.216 188 A C 2.205 179.896 177.584 0.178 0.000 1.181 188 A CA 2.324 54.285 52.037 -0.126 0.000 0.620 188 A CB -1.834 16.720 19.000 -0.743 0.000 0.819 188 A HN 0.172 nan 8.150 nan 0.000 0.442 189 T N 0.059 114.733 114.554 0.200 0.000 2.821 189 T HA -0.156 4.174 4.350 -0.034 0.000 0.267 189 T C 2.022 176.718 174.700 -0.007 0.000 1.046 189 T CA 1.549 63.730 62.100 0.136 0.000 1.139 189 T CB -0.265 68.638 68.868 0.059 0.000 0.871 189 T HN 0.587 nan 8.240 nan 0.000 0.454 190 Q N 0.696 120.494 119.800 -0.004 0.000 2.061 190 Q HA -0.142 4.178 4.340 -0.034 0.000 0.204 190 Q C 2.471 178.496 176.000 0.043 0.000 0.984 190 Q CA 1.278 57.081 55.803 0.000 0.000 0.846 190 Q CB -0.176 28.553 28.738 -0.016 0.000 0.902 190 Q HN 0.419 nan 8.270 nan 0.000 0.421 191 K N 0.779 121.223 120.400 0.072 0.000 2.057 191 K HA -0.188 4.111 4.320 -0.034 0.000 0.207 191 K C 2.151 178.814 176.600 0.106 0.000 1.049 191 K CA 0.905 57.257 56.287 0.109 0.000 0.931 191 K CB -0.173 32.420 32.500 0.155 0.000 0.714 191 K HN 0.118 nan 8.250 nan 0.000 0.440 192 L N 1.897 123.164 121.223 0.074 0.000 1.971 192 L HA -0.225 4.095 4.340 -0.034 0.000 0.215 192 L C 2.172 178.959 176.870 -0.137 0.000 1.072 192 L CA 1.707 56.480 54.840 -0.112 0.000 0.758 192 L CB -0.611 41.168 42.059 -0.466 0.000 0.889 192 L HN 0.196 nan 8.230 nan 0.000 0.433 193 I N -0.479 120.055 120.570 -0.061 0.000 2.286 193 I HA -0.255 3.895 4.170 -0.034 0.000 0.248 193 I C 2.381 178.602 176.117 0.173 0.000 1.115 193 I CA 1.658 63.012 61.300 0.090 0.000 1.392 193 I CB -1.819 36.257 38.000 0.126 0.000 1.065 193 I HN 0.364 nan 8.210 nan 0.000 0.418 194 T N 1.457 116.073 114.554 0.105 0.000 2.708 194 T HA -0.134 4.195 4.350 -0.034 0.000 0.266 194 T C 1.735 176.473 174.700 0.063 0.000 1.037 194 T CA 1.439 63.601 62.100 0.103 0.000 1.146 194 T CB -0.224 68.693 68.868 0.083 0.000 0.865 194 T HN 0.282 nan 8.240 nan 0.000 0.435 195 N N 1.781 120.501 118.700 0.034 0.000 2.069 195 N HA -0.059 4.661 4.740 -0.034 0.000 0.191 195 N C 1.937 177.369 175.510 -0.130 0.000 1.031 195 N CA 1.249 54.297 53.050 -0.004 0.000 0.852 195 N CB -0.533 38.029 38.487 0.125 0.000 1.018 195 N HN 0.621 nan 8.380 nan 0.000 0.423 196 I N -3.800 116.656 120.570 -0.190 0.000 3.428 196 I HA 0.093 4.243 4.170 -0.034 0.000 0.286 196 I C 0.506 176.339 176.117 -0.473 0.000 1.287 196 I CA 0.934 62.015 61.300 -0.365 0.000 1.396 196 I CB -0.223 37.510 38.000 -0.446 0.000 1.062 196 I HN -0.182 nan 8.210 nan 0.000 0.471 197 F N 1.073 120.964 119.950 -0.098 0.000 2.682 197 F HA 0.309 4.815 4.527 -0.034 0.000 0.308 197 F C 1.459 177.258 175.800 -0.002 0.000 1.093 197 F CA -0.451 57.595 58.000 0.075 0.000 1.244 197 F CB 0.212 39.284 39.000 0.120 0.000 1.052 197 F HN -0.055 nan 8.300 nan 0.000 0.573 198 S N 1.387 117.023 115.700 -0.106 0.000 2.515 198 S HA 0.004 4.454 4.470 -0.034 0.000 0.285 198 S C 1.616 176.159 174.600 -0.094 0.000 1.265 198 S CA -0.404 57.745 58.200 -0.085 0.000 1.079 198 S CB 0.439 63.564 63.200 -0.124 0.000 0.877 198 S HN 0.151 nan 8.310 nan 0.000 0.493 199 K N 3.992 124.466 120.400 0.124 0.000 2.032 199 K HA -0.155 4.145 4.320 -0.034 0.000 0.209 199 K C 1.840 178.512 176.600 0.119 0.000 1.048 199 K CA 1.670 58.091 56.287 0.222 0.000 0.927 199 K CB -0.502 32.090 32.500 0.153 0.000 0.712 199 K HN 0.734 nan 8.250 nan 0.000 0.441 200 E N 1.118 121.338 120.200 0.035 0.000 2.085 200 E HA -0.167 4.163 4.350 -0.034 0.000 0.194 200 E C 1.853 178.432 176.600 -0.035 0.000 0.994 200 E CA 1.105 57.507 56.400 0.003 0.000 0.801 200 E CB -0.147 29.546 29.700 -0.010 0.000 0.743 200 E HN 0.141 nan 8.360 nan 0.000 0.453 201 M N -0.526 119.001 119.600 -0.123 0.000 2.099 201 M HA -0.138 4.322 4.480 -0.034 0.000 0.262 201 M C 1.511 177.724 176.300 -0.146 0.000 1.067 201 M CA 1.457 56.641 55.300 -0.192 0.000 1.124 201 M CB -0.545 31.862 32.600 -0.321 0.000 1.353 201 M HN 0.121 nan 8.290 nan 0.000 0.410 202 F N 1.277 121.227 119.950 0.001 0.000 2.069 202 F HA -0.206 4.301 4.527 -0.034 0.000 0.298 202 F C 2.457 178.246 175.800 -0.017 0.000 1.113 202 F CA 1.637 59.633 58.000 -0.006 0.000 1.214 202 F CB -1.179 37.823 39.000 0.003 0.000 0.978 202 F HN 0.189 nan 8.300 nan 0.000 0.474 203 K N -0.068 120.430 120.400 0.163 0.000 2.032 203 K HA -0.191 4.109 4.320 -0.034 0.000 0.209 203 K C 1.842 178.459 176.600 0.028 0.000 1.048 203 K CA 1.527 57.856 56.287 0.071 0.000 0.927 203 K CB -0.432 32.095 32.500 0.044 0.000 0.712 203 K HN 0.178 nan 8.250 nan 0.000 0.441 204 N N 0.454 119.163 118.700 0.015 0.000 2.061 204 N HA -0.141 4.579 4.740 -0.034 0.000 0.193 204 N C 1.784 177.292 175.510 -0.002 0.000 1.030 204 N CA 1.722 54.767 53.050 -0.008 0.000 0.856 204 N CB -0.755 37.716 38.487 -0.026 0.000 1.023 204 N HN 0.168 nan 8.380 nan 0.000 0.424 205 T N 1.316 115.884 114.554 0.022 0.000 2.821 205 T HA -0.013 4.317 4.350 -0.034 0.000 0.267 205 T C 2.061 176.768 174.700 0.013 0.000 1.046 205 T CA 0.955 63.075 62.100 0.033 0.000 1.139 205 T CB -0.100 68.817 68.868 0.081 0.000 0.871 205 T HN 0.212 nan 8.240 nan 0.000 0.454 206 M N 1.005 120.610 119.600 0.009 0.000 2.086 206 M HA -0.029 4.431 4.480 -0.034 0.000 0.261 206 M C 2.855 179.101 176.300 -0.088 0.000 1.067 206 M CA 1.612 56.885 55.300 -0.045 0.000 1.116 206 M CB -0.484 32.088 32.600 -0.047 0.000 1.348 206 M HN 0.295 nan 8.290 nan 0.000 0.407 207 A N 0.087 122.863 122.820 -0.072 0.000 1.978 207 A HA -0.136 4.164 4.320 -0.034 0.000 0.220 207 A C 1.964 179.495 177.584 -0.088 0.000 1.170 207 A CA 1.320 53.301 52.037 -0.094 0.000 0.636 207 A CB -0.643 18.317 19.000 -0.066 0.000 0.810 207 A HN 0.359 nan 8.150 nan 0.000 0.448 208 L N -1.050 120.142 121.223 -0.052 0.000 2.291 208 L HA 0.083 4.403 4.340 -0.034 0.000 0.214 208 L C 2.038 178.889 176.870 -0.031 0.000 1.120 208 L CA 1.383 56.204 54.840 -0.031 0.000 0.799 208 L CB -0.597 41.458 42.059 -0.007 0.000 0.925 208 L HN 0.423 nan 8.230 nan 0.000 0.446 209 M N -1.304 118.264 119.600 -0.053 0.000 2.419 209 M HA 0.100 4.560 4.480 -0.034 0.000 0.252 209 M C -0.140 176.090 176.300 -0.117 0.000 1.143 209 M CA 0.037 55.312 55.300 -0.042 0.000 0.985 209 M CB 0.282 32.864 32.600 -0.031 0.000 1.489 209 M HN 0.077 nan 8.290 nan 0.000 0.484 210 D N -0.004 120.273 120.400 -0.206 0.000 3.076 210 D HA -0.140 4.479 4.640 -0.034 0.000 0.218 210 D C -0.498 175.491 176.300 -0.518 0.000 1.156 210 D CA 0.554 54.297 54.000 -0.428 0.000 0.921 210 D CB -1.152 39.299 40.800 -0.582 0.000 1.113 210 D HN 0.239 nan 8.370 nan 0.000 0.418 211 L N 1.437 122.410 121.223 -0.417 0.000 2.397 211 L HA 0.231 4.550 4.340 -0.034 0.000 0.271 211 L C 0.869 177.558 176.870 -0.302 0.000 1.148 211 L CA 0.138 54.709 54.840 -0.448 0.000 0.825 211 L CB 0.704 42.567 42.059 -0.327 0.000 1.117 211 L HN -0.103 nan 8.230 nan 0.000 0.456 212 D N 2.300 122.544 120.400 -0.260 0.000 2.441 212 D HA 0.066 4.686 4.640 -0.034 0.000 0.221 212 D C 0.901 177.125 176.300 -0.126 0.000 1.156 212 D CA -0.106 53.786 54.000 -0.179 0.000 0.896 212 D CB 1.014 41.725 40.800 -0.148 0.000 1.028 212 D HN 0.283 nan 8.370 nan 0.000 0.509 213 V N 3.563 123.414 119.914 -0.105 0.000 2.720 213 V HA -0.197 3.903 4.120 -0.034 0.000 0.256 213 V C 2.511 178.576 176.094 -0.048 0.000 1.082 213 V CA 1.262 63.520 62.300 -0.070 0.000 1.101 213 V CB -0.298 31.495 31.823 -0.050 0.000 0.693 213 V HN 0.347 nan 8.190 nan 0.000 0.479 214 K N -0.314 120.061 120.400 -0.042 0.000 2.076 214 K HA -0.026 4.274 4.320 -0.034 0.000 0.204 214 K C 2.034 178.622 176.600 -0.021 0.000 1.051 214 K CA 0.963 57.238 56.287 -0.020 0.000 0.949 214 K CB -0.268 32.232 32.500 -0.001 0.000 0.726 214 K HN 0.650 nan 8.250 nan 0.000 0.443 215 K N -0.479 119.903 120.400 -0.031 0.000 2.365 215 K HA 0.205 4.505 4.320 -0.034 0.000 0.197 215 K C 1.120 177.694 176.600 -0.044 0.000 1.042 215 K CA 0.565 56.834 56.287 -0.030 0.000 0.987 215 K CB 0.213 32.695 32.500 -0.030 0.000 0.779 215 K HN 0.149 nan 8.250 nan 0.000 0.484 216 M N 1.993 121.559 119.600 -0.057 0.000 2.720 216 M HA 0.240 4.700 4.480 -0.034 0.000 0.250 216 M C -2.828 173.438 176.300 -0.057 0.000 1.280 216 M CA -2.153 53.107 55.300 -0.066 0.000 0.579 216 M CB 1.308 33.850 32.600 -0.096 0.000 1.469 216 M HN -0.237 nan 8.290 nan 0.000 0.416 217 P HA 0.169 nan 4.420 nan 0.000 0.279 217 P C 0.726 178.007 177.300 -0.033 0.000 1.252 217 P CA -0.429 62.653 63.100 -0.029 0.000 0.811 217 P CB 1.185 32.874 31.700 -0.018 0.000 1.035 218 L N 0.970 122.179 121.223 -0.024 0.000 2.043 218 L HA -0.180 4.140 4.340 -0.034 0.000 0.212 218 L C 2.475 179.317 176.870 -0.047 0.000 1.075 218 L CA 2.374 57.188 54.840 -0.043 0.000 0.752 218 L CB -1.234 40.815 42.059 -0.017 0.000 0.891 218 L HN 0.584 nan 8.230 nan 0.000 0.432 219 G N -1.159 107.625 108.800 -0.027 0.000 2.744 219 G HA2 -0.184 3.756 3.960 -0.034 0.000 0.211 219 G HA3 -0.184 3.756 3.960 -0.034 0.000 0.211 219 G C 1.616 176.500 174.900 -0.026 0.000 1.143 219 G CA 0.149 45.234 45.100 -0.024 0.000 0.788 219 G HN 0.272 nan 8.290 nan 0.000 0.534 220 K N -0.613 119.770 120.400 -0.030 0.000 2.361 220 K HA 0.228 4.528 4.320 -0.034 0.000 0.194 220 K C 0.332 176.911 176.600 -0.036 0.000 1.032 220 K CA -0.588 55.682 56.287 -0.029 0.000 1.048 220 K CB 0.013 32.496 32.500 -0.028 0.000 0.842 220 K HN 0.138 nan 8.250 nan 0.000 0.526 221 L N 2.230 123.425 121.223 -0.046 0.000 2.559 221 L HA -0.007 4.313 4.340 -0.034 0.000 0.274 221 L C -0.281 176.563 176.870 -0.042 0.000 1.205 221 L CA 0.804 55.611 54.840 -0.054 0.000 0.907 221 L CB 0.697 42.712 42.059 -0.074 0.000 1.153 221 L HN 0.210 nan 8.230 nan 0.000 0.490 222 S N 2.937 118.617 115.700 -0.033 0.000 2.569 222 S HA 0.506 4.955 4.470 -0.034 0.000 0.280 222 S C 0.595 175.195 174.600 -0.001 0.000 1.111 222 S CA -0.921 57.269 58.200 -0.017 0.000 0.887 222 S CB 1.591 64.784 63.200 -0.012 0.000 1.095 222 S HN 0.582 nan 8.310 nan 0.000 0.476 223 K N 0.877 121.284 120.400 0.011 0.000 2.097 223 K HA -0.160 4.140 4.320 -0.034 0.000 0.206 223 K C 2.193 178.821 176.600 0.047 0.000 1.049 223 K CA 1.640 57.948 56.287 0.035 0.000 0.933 223 K CB -0.246 32.274 32.500 0.033 0.000 0.717 223 K HN 0.775 nan 8.250 nan 0.000 0.442 224 Q N 1.140 120.960 119.800 0.033 0.000 2.112 224 Q HA -0.281 4.039 4.340 -0.034 0.000 0.206 224 Q C 2.277 178.298 176.000 0.035 0.000 0.987 224 Q CA 1.743 57.568 55.803 0.036 0.000 0.858 224 Q CB 0.049 28.802 28.738 0.023 0.000 0.905 224 Q HN 0.354 nan 8.270 nan 0.000 0.420 225 Q N -0.036 119.771 119.800 0.012 0.000 2.049 225 Q HA -0.133 4.187 4.340 -0.034 0.000 0.198 225 Q C 2.123 178.113 176.000 -0.017 0.000 0.971 225 Q CA 1.265 57.060 55.803 -0.014 0.000 0.833 225 Q CB -0.082 28.632 28.738 -0.039 0.000 0.896 225 Q HN 0.521 nan 8.270 nan 0.000 0.434 226 I N 1.111 121.681 120.570 0.000 0.000 2.208 226 I HA -0.296 3.853 4.170 -0.034 0.000 0.245 226 I C 2.478 178.668 176.117 0.122 0.000 1.097 226 I CA 1.118 62.423 61.300 0.009 0.000 1.363 226 I CB -0.413 37.627 38.000 0.066 0.000 1.051 226 I HN 0.268 nan 8.210 nan 0.000 0.413 227 A N 0.703 123.625 122.820 0.170 0.000 1.902 227 A HA -0.214 4.086 4.320 -0.034 0.000 0.217 227 A C 2.411 180.104 177.584 0.181 0.000 1.181 227 A CA 1.560 53.730 52.037 0.222 0.000 0.623 227 A CB -0.539 18.548 19.000 0.145 0.000 0.818 227 A HN 0.325 nan 8.150 nan 0.000 0.443 228 R N -1.018 119.544 120.500 0.103 0.000 2.075 228 R HA -0.075 4.245 4.340 -0.034 0.000 0.232 228 R C 2.467 178.816 176.300 0.082 0.000 1.126 228 R CA 1.037 57.192 56.100 0.092 0.000 0.963 228 R CB -0.712 29.620 30.300 0.054 0.000 0.858 228 R HN 0.533 nan 8.270 nan 0.000 0.435 229 G N 0.670 109.472 108.800 0.004 0.000 2.513 229 G HA2 -0.286 3.654 3.960 -0.034 0.000 0.219 229 G HA3 -0.286 3.654 3.960 -0.034 0.000 0.219 229 G C 1.249 176.178 174.900 0.050 0.000 1.160 229 G CA 0.877 45.969 45.100 -0.012 0.000 0.767 229 G HN 0.216 nan 8.290 nan 0.000 0.571 230 F N 0.972 120.951 119.950 0.049 0.000 2.134 230 F HA -0.005 4.502 4.527 -0.034 0.000 0.299 230 F C 2.884 178.658 175.800 -0.042 0.000 1.097 230 F CA 1.536 59.487 58.000 -0.081 0.000 1.264 230 F CB -0.062 38.885 39.000 -0.088 0.000 1.001 230 F HN 0.197 nan 8.300 nan 0.000 0.479 231 E N 0.147 120.486 120.200 0.231 0.000 2.110 231 E HA -0.229 4.101 4.350 -0.034 0.000 0.193 231 E C 2.355 179.043 176.600 0.147 0.000 0.988 231 E CA 0.976 57.480 56.400 0.173 0.000 0.804 231 E CB -0.325 29.468 29.700 0.156 0.000 0.745 231 E HN 0.413 nan 8.360 nan 0.000 0.458 232 A N 1.224 124.149 122.820 0.176 0.000 1.902 232 A HA -0.165 4.135 4.320 -0.034 0.000 0.217 232 A C 2.186 179.813 177.584 0.072 0.000 1.181 232 A CA 1.019 53.180 52.037 0.207 0.000 0.623 232 A CB -0.590 18.587 19.000 0.294 0.000 0.818 232 A HN 0.137 nan 8.150 nan 0.000 0.443 233 L N -0.877 120.343 121.223 -0.006 0.000 2.046 233 L HA -0.224 4.096 4.340 -0.034 0.000 0.208 233 L C 2.632 179.474 176.870 -0.046 0.000 1.077 233 L CA 1.803 56.553 54.840 -0.149 0.000 0.747 233 L CB -0.715 41.215 42.059 -0.215 0.000 0.896 233 L HN 0.499 nan 8.230 nan 0.000 0.432 234 E N 0.137 120.360 120.200 0.037 0.000 2.070 234 E HA -0.262 4.068 4.350 -0.034 0.000 0.197 234 E C 2.266 178.900 176.600 0.056 0.000 1.004 234 E CA 1.350 57.806 56.400 0.093 0.000 0.805 234 E CB -0.192 29.599 29.700 0.152 0.000 0.744 234 E HN 0.504 nan 8.360 nan 0.000 0.451 235 A N 0.855 123.704 122.820 0.049 0.000 1.940 235 A HA -0.185 4.115 4.320 -0.034 0.000 0.219 235 A C 2.160 179.750 177.584 0.010 0.000 1.176 235 A CA 1.158 53.215 52.037 0.033 0.000 0.631 235 A CB -0.584 18.441 19.000 0.041 0.000 0.814 235 A HN 0.160 nan 8.150 nan 0.000 0.446 236 L N -1.144 120.070 121.223 -0.015 0.000 2.093 236 L HA -0.162 4.158 4.340 -0.034 0.000 0.208 236 L C 2.647 179.501 176.870 -0.028 0.000 1.085 236 L CA 1.690 56.504 54.840 -0.044 0.000 0.755 236 L CB -0.315 41.674 42.059 -0.116 0.000 0.904 236 L HN 0.578 nan 8.230 nan 0.000 0.435 237 E N -0.144 120.049 120.200 -0.011 0.000 2.072 237 E HA -0.202 4.128 4.350 -0.034 0.000 0.191 237 E C 2.100 178.709 176.600 0.015 0.000 0.985 237 E CA 1.273 57.678 56.400 0.008 0.000 0.801 237 E CB 0.225 29.949 29.700 0.040 0.000 0.750 237 E HN 0.326 nan 8.360 nan 0.000 0.452 238 E N 0.000 120.213 120.200 0.021 0.000 2.070 238 E HA -0.254 4.076 4.350 -0.034 0.000 0.197 238 E C 1.981 178.586 176.600 0.010 0.000 1.004 238 E CA 0.974 57.385 56.400 0.018 0.000 0.805 238 E CB -0.694 29.019 29.700 0.021 0.000 0.744 238 E HN 0.564 nan 8.360 nan 0.000 0.451 239 A N 0.548 123.370 122.820 0.004 0.000 1.883 239 A HA -0.147 4.153 4.320 -0.034 0.000 0.217 239 A C 2.391 179.974 177.584 -0.002 0.000 1.186 239 A CA 1.829 53.865 52.037 -0.000 0.000 0.624 239 A CB -0.660 18.336 19.000 -0.006 0.000 0.822 239 A HN 0.393 nan 8.150 nan 0.000 0.444 240 L N -0.913 120.307 121.223 -0.004 0.000 2.023 240 L HA -0.117 4.203 4.340 -0.034 0.000 0.205 240 L C 3.071 179.943 176.870 0.003 0.000 1.073 240 L CA 1.716 56.554 54.840 -0.004 0.000 0.745 240 L CB -0.541 41.513 42.059 -0.008 0.000 0.900 240 L HN 0.454 nan 8.230 nan 0.000 0.435 241 K N 0.863 121.268 120.400 0.007 0.000 2.525 241 K HA 0.205 4.505 4.320 -0.034 0.000 0.192 241 K C 0.934 177.541 176.600 0.010 0.000 1.029 241 K CA 0.814 57.107 56.287 0.011 0.000 1.029 241 K CB -1.099 31.412 32.500 0.017 0.000 0.814 241 K HN 0.457 nan 8.250 nan 0.000 0.503 242 G N 1.050 109.855 108.800 0.008 0.000 2.537 242 G HA2 0.583 4.523 3.960 -0.034 0.000 0.297 242 G HA3 0.583 4.523 3.960 -0.034 0.000 0.297 242 G C -2.535 172.368 174.900 0.006 0.000 1.310 242 G CA -0.836 44.269 45.100 0.008 0.000 1.027 242 G HN 0.310 nan 8.290 nan 0.000 0.505 243 P HA 0.343 nan 4.420 nan 0.000 0.286 243 P C -0.404 176.898 177.300 0.003 0.000 1.292 243 P CA -0.516 62.587 63.100 0.004 0.000 0.842 243 P CB 1.015 32.717 31.700 0.004 0.000 1.207 244 T N 0.931 115.487 114.554 0.003 0.000 4.280 244 T HA 0.135 4.465 4.350 -0.034 0.000 0.245 244 T C 0.252 174.953 174.700 0.003 0.000 1.100 244 T CA -0.007 62.094 62.100 0.002 0.000 1.137 244 T CB -1.561 67.308 68.868 0.002 0.000 1.296 244 T HN 0.465 nan 8.240 nan 0.000 0.998 245 D N 0.782 121.184 120.400 0.003 0.000 2.325 245 D HA 0.242 4.862 4.640 -0.034 0.000 0.262 245 D C 1.596 177.898 176.300 0.002 0.000 1.263 245 D CA -0.544 53.458 54.000 0.003 0.000 1.020 245 D CB -0.090 40.711 40.800 0.003 0.000 1.117 245 D HN 0.173 nan 8.370 nan 0.000 0.545 246 G N -1.832 106.970 108.800 0.002 0.000 3.210 246 G HA2 0.343 4.283 3.960 -0.034 0.000 0.220 246 G HA3 0.343 4.283 3.960 -0.034 0.000 0.220 246 G C 0.777 175.678 174.900 0.001 0.000 1.200 246 G CA -0.086 45.015 45.100 0.001 0.000 0.834 246 G HN 0.607 nan 8.290 nan 0.000 0.524 247 G N -0.426 108.375 108.800 0.001 0.000 2.683 247 G HA2 0.334 4.274 3.960 -0.034 0.000 0.260 247 G HA3 0.334 4.274 3.960 -0.034 0.000 0.260 247 G C 0.122 175.023 174.900 0.001 0.000 1.238 247 G CA -0.561 44.539 45.100 0.000 0.000 0.934 247 G HN 0.417 nan 8.290 nan 0.000 0.534 248 Q N -0.308 119.492 119.800 -0.000 0.000 2.361 248 Q HA 0.269 4.589 4.340 -0.034 0.000 0.276 248 Q C 1.081 177.084 176.000 0.005 0.000 1.022 248 Q CA -0.006 55.798 55.803 0.002 0.000 0.898 248 Q CB 0.741 29.479 28.738 -0.000 0.000 1.246 248 Q HN 0.677 nan 8.270 nan 0.000 0.410 249 S N 1.881 117.586 115.700 0.008 0.000 2.587 249 S HA 0.041 4.491 4.470 -0.034 0.000 0.260 249 S C 1.084 175.690 174.600 0.010 0.000 1.353 249 S CA -0.438 57.767 58.200 0.008 0.000 0.995 249 S CB 0.429 63.635 63.200 0.011 0.000 0.912 249 S HN 0.651 nan 8.310 nan 0.000 0.568 250 L N 0.341 121.567 121.223 0.005 0.000 2.141 250 L HA -0.067 4.253 4.340 -0.034 0.000 0.209 250 L C 2.931 179.809 176.870 0.014 0.000 1.094 250 L CA 1.691 56.531 54.840 0.000 0.000 0.763 250 L CB -0.723 41.331 42.059 -0.008 0.000 0.908 250 L HN 0.879 nan 8.230 nan 0.000 0.437 251 E N 0.909 121.123 120.200 0.023 0.000 2.017 251 E HA -0.257 4.073 4.350 -0.034 0.000 0.193 251 E C 1.999 178.634 176.600 0.058 0.000 0.997 251 E CA 1.816 58.241 56.400 0.041 0.000 0.804 251 E CB 0.065 29.784 29.700 0.031 0.000 0.757 251 E HN 0.632 nan 8.360 nan 0.000 0.448 252 E N 0.483 120.712 120.200 0.048 0.000 2.110 252 E HA -0.198 4.132 4.350 -0.034 0.000 0.193 252 E C 2.391 179.039 176.600 0.081 0.000 0.988 252 E CA 0.961 57.397 56.400 0.060 0.000 0.804 252 E CB -0.349 29.375 29.700 0.041 0.000 0.745 252 E HN 0.303 nan 8.360 nan 0.000 0.458 253 L N 1.228 122.486 121.223 0.058 0.000 2.093 253 L HA -0.114 4.206 4.340 -0.034 0.000 0.208 253 L C 2.563 179.473 176.870 0.067 0.000 1.085 253 L CA 0.909 55.789 54.840 0.067 0.000 0.755 253 L CB -0.244 41.830 42.059 0.024 0.000 0.904 253 L HN 0.097 nan 8.230 nan 0.000 0.435 254 S N -0.855 114.862 115.700 0.029 0.000 2.356 254 S HA -0.211 4.239 4.470 -0.034 0.000 0.223 254 S C 2.211 176.852 174.600 0.067 0.000 1.032 254 S CA 1.629 59.813 58.200 -0.026 0.000 1.005 254 S CB -0.213 63.023 63.200 0.059 0.000 0.867 254 S HN 0.416 nan 8.310 nan 0.000 0.449 255 S N 0.534 116.340 115.700 0.177 0.000 2.383 255 S HA -0.233 4.217 4.470 -0.034 0.000 0.229 255 S C 1.844 176.548 174.600 0.173 0.000 1.030 255 S CA 1.810 60.142 58.200 0.220 0.000 1.002 255 S CB -0.422 62.873 63.200 0.159 0.000 0.829 255 S HN 0.710 nan 8.310 nan 0.000 0.467 256 H N 0.010 119.124 119.070 0.073 0.000 2.357 256 H HA -0.042 4.494 4.556 -0.033 0.000 0.301 256 H C 1.737 177.091 175.328 0.043 0.000 1.082 256 H CA 2.080 58.160 56.048 0.053 0.000 1.342 256 H CB -0.826 28.962 29.762 0.043 0.000 1.389 256 H HN 0.509 nan 8.280 nan 0.000 0.511 257 F N 0.261 120.063 119.950 -0.247 0.000 2.091 257 F HA -0.285 4.221 4.527 -0.034 0.000 0.299 257 F C 1.491 177.097 175.800 -0.323 0.000 1.103 257 F CA 1.557 59.335 58.000 -0.371 0.000 1.228 257 F CB -0.768 37.959 39.000 -0.455 0.000 0.984 257 F HN 0.188 nan 8.300 nan 0.000 0.477 258 Y N 0.417 120.631 120.300 -0.144 0.000 2.574 258 Y HA -0.096 4.434 4.550 -0.034 0.000 0.294 258 Y C 2.533 178.326 175.900 -0.178 0.000 1.142 258 Y CA 1.320 59.294 58.100 -0.210 0.000 1.314 258 Y CB -1.432 36.995 38.460 -0.054 0.000 0.991 258 Y HN 0.072 nan 8.280 nan 0.000 0.555 259 T N -1.295 113.214 114.554 -0.075 0.000 2.851 259 T HA -0.077 4.253 4.350 -0.034 0.000 0.262 259 T C 2.123 176.716 174.700 -0.178 0.000 1.043 259 T CA 1.321 63.364 62.100 -0.093 0.000 1.140 259 T CB -0.505 68.319 68.868 -0.073 0.000 0.872 259 T HN 0.105 nan 8.240 nan 0.000 0.446 260 V N 1.258 120.972 119.914 -0.334 0.000 2.407 260 V HA 0.076 4.176 4.120 -0.034 0.000 0.245 260 V C 0.821 176.739 176.094 -0.292 0.000 1.041 260 V CA 0.887 63.003 62.300 -0.307 0.000 1.040 260 V CB -0.190 31.411 31.823 -0.371 0.000 0.671 260 V HN 0.400 nan 8.190 nan 0.000 0.455 261 I N 1.836 122.144 120.570 -0.436 0.000 2.460 261 I HA 0.365 4.515 4.170 -0.034 0.000 0.277 261 I C -2.831 173.221 176.117 -0.109 0.000 1.057 261 I CA -3.018 58.067 61.300 -0.359 0.000 1.179 261 I CB 0.573 38.226 38.000 -0.579 0.000 1.329 261 I HN 0.130 nan 8.210 nan 0.000 0.478 262 P HA 0.154 nan 4.420 nan 0.000 0.266 262 P C -0.641 176.674 177.300 0.024 0.000 1.215 262 P CA 0.388 63.503 63.100 0.025 0.000 0.763 262 P CB 0.240 31.915 31.700 -0.041 0.000 0.806 263 H N 1.152 120.181 119.070 -0.068 0.000 2.533 263 H HA 0.424 4.960 4.556 -0.034 0.000 0.343 263 H C 0.304 175.481 175.328 -0.252 0.000 1.160 263 H CA -0.462 55.491 56.048 -0.160 0.000 1.218 263 H CB 1.141 30.863 29.762 -0.066 0.000 1.566 263 H HN 0.312 nan 8.280 nan 0.000 0.522 264 N N 2.110 120.610 118.700 -0.332 0.000 2.354 264 N HA 0.163 4.883 4.740 -0.034 0.000 0.287 264 N C -1.476 173.710 175.510 -0.540 0.000 1.016 264 N CA -0.295 52.536 53.050 -0.366 0.000 0.871 264 N CB 0.767 39.051 38.487 -0.338 0.000 1.299 264 N HN 0.357 nan 8.380 nan 0.000 0.482 265 F N 1.730 121.589 119.950 -0.153 0.000 2.577 265 F HA 0.340 4.847 4.527 -0.034 0.000 0.342 265 F C 1.166 176.910 175.800 -0.093 0.000 1.479 265 F CA -0.524 57.415 58.000 -0.101 0.000 1.110 265 F CB 0.919 39.861 39.000 -0.097 0.000 1.306 265 F HN 0.738 nan 8.300 nan 0.000 0.554 266 G N 0.968 109.765 108.800 -0.005 0.000 2.390 266 G HA2 -0.369 3.571 3.960 -0.034 0.000 0.299 266 G HA3 -0.369 3.571 3.960 -0.034 0.000 0.299 266 G C 0.181 175.150 174.900 0.115 0.000 1.002 266 G CA 0.788 45.915 45.100 0.044 0.000 0.979 266 G HN 0.898 nan 8.290 nan 0.000 0.513 267 H N -2.092 117.007 119.070 0.049 0.000 2.713 267 H HA -0.159 4.377 4.556 -0.033 0.000 0.311 267 H C 0.992 176.340 175.328 0.033 0.000 1.175 267 H CA 1.019 57.088 56.048 0.035 0.000 1.143 267 H CB -1.731 28.041 29.762 0.017 0.000 1.434 267 H HN 0.648 nan 8.280 nan 0.000 0.418 268 S N -0.887 114.873 115.700 0.100 0.000 2.664 268 S HA 0.695 5.145 4.470 -0.034 0.000 0.304 268 S C 0.572 175.176 174.600 0.006 0.000 1.099 268 S CA -0.445 57.784 58.200 0.048 0.000 1.003 268 S CB 1.596 64.810 63.200 0.023 0.000 1.092 268 S HN 0.590 nan 8.310 nan 0.000 0.525 269 Q N 1.026 120.803 119.800 -0.037 0.000 2.289 269 Q HA 0.392 4.712 4.340 -0.034 0.000 0.273 269 Q C -2.568 173.307 176.000 -0.207 0.000 1.029 269 Q CA -1.239 54.514 55.803 -0.084 0.000 0.896 269 Q CB -1.582 27.120 28.738 -0.060 0.000 1.182 269 Q HN 0.479 nan 8.270 nan 0.000 0.385 270 P HA 0.263 nan 4.420 nan 0.000 0.271 270 P C -2.410 174.603 177.300 -0.478 0.000 1.233 270 P CA -0.992 61.710 63.100 -0.664 0.000 0.789 270 P CB 0.099 31.094 31.700 -1.175 0.000 0.951 271 P HA 0.290 nan 4.420 nan 0.000 0.282 271 P C -2.603 174.707 177.300 0.018 0.000 1.249 271 P CA -2.095 60.880 63.100 -0.209 0.000 0.806 271 P CB -0.408 31.140 31.700 -0.254 0.000 0.984 272 P HA 0.194 nan 4.420 nan 0.000 0.271 272 P C -0.128 177.185 177.300 0.022 0.000 1.216 272 P CA 0.138 63.273 63.100 0.059 0.000 0.771 272 P CB 0.480 32.193 31.700 0.020 0.000 0.864 273 I N 3.853 124.417 120.570 -0.010 0.000 2.311 273 I HA 0.065 4.215 4.170 -0.034 0.000 0.297 273 I C 0.832 176.913 176.117 -0.061 0.000 1.131 273 I CA 0.104 61.361 61.300 -0.072 0.000 1.289 273 I CB -0.471 37.408 38.000 -0.201 0.000 1.446 273 I HN 0.376 nan 8.210 nan 0.000 0.524 274 N N 3.314 121.991 118.700 -0.038 0.000 2.387 274 N HA 0.085 4.805 4.740 -0.034 0.000 0.259 274 N C -0.491 175.006 175.510 -0.021 0.000 1.369 274 N CA -0.452 52.581 53.050 -0.027 0.000 0.867 274 N CB 0.568 39.044 38.487 -0.018 0.000 1.341 274 N HN 0.463 nan 8.380 nan 0.000 0.495 275 S N -2.014 113.672 115.700 -0.024 0.000 2.570 275 S HA 0.592 5.042 4.470 -0.034 0.000 0.270 275 S C -2.611 171.980 174.600 -0.014 0.000 1.149 275 S CA -0.918 57.273 58.200 -0.015 0.000 0.837 275 S CB 2.269 65.463 63.200 -0.011 0.000 1.124 275 S HN -0.199 nan 8.310 nan 0.000 0.465 276 P HA -0.014 nan 4.420 nan 0.000 0.217 276 P C 0.957 178.260 177.300 0.004 0.000 1.150 276 P CA 1.301 64.403 63.100 0.003 0.000 0.832 276 P CB -0.003 31.705 31.700 0.013 0.000 0.787 277 E N -0.546 119.657 120.200 0.005 0.000 2.058 277 E HA -0.173 4.157 4.350 -0.034 0.000 0.194 277 E C 1.874 178.478 176.600 0.006 0.000 0.997 277 E CA 0.891 57.296 56.400 0.008 0.000 0.801 277 E CB -1.204 28.499 29.700 0.006 0.000 0.746 277 E HN 0.074 nan 8.360 nan 0.000 0.450 278 L N 0.282 121.502 121.223 -0.005 0.000 2.093 278 L HA -0.050 4.270 4.340 -0.034 0.000 0.208 278 L C 2.024 178.869 176.870 -0.041 0.000 1.085 278 L CA 1.284 56.117 54.840 -0.011 0.000 0.755 278 L CB -0.819 41.229 42.059 -0.019 0.000 0.904 278 L HN 0.217 nan 8.230 nan 0.000 0.435 279 L N -0.539 120.652 121.223 -0.053 0.000 1.994 279 L HA -0.228 4.092 4.340 -0.034 0.000 0.208 279 L C 2.554 179.398 176.870 -0.043 0.000 1.071 279 L CA 1.935 56.725 54.840 -0.083 0.000 0.745 279 L CB -0.876 41.149 42.059 -0.056 0.000 0.892 279 L HN 0.362 nan 8.230 nan 0.000 0.431 280 Q N -0.282 119.521 119.800 0.005 0.000 2.124 280 Q HA -0.105 4.215 4.340 -0.034 0.000 0.202 280 Q C 2.148 178.173 176.000 0.043 0.000 0.977 280 Q CA 1.957 57.785 55.803 0.042 0.000 0.850 280 Q CB -0.514 28.255 28.738 0.053 0.000 0.901 280 Q HN 0.604 nan 8.270 nan 0.000 0.429 281 A N 0.514 123.353 122.820 0.031 0.000 1.940 281 A HA -0.209 4.091 4.320 -0.034 0.000 0.219 281 A C 1.910 179.528 177.584 0.058 0.000 1.176 281 A CA 1.743 53.810 52.037 0.049 0.000 0.631 281 A CB -0.417 18.616 19.000 0.054 0.000 0.814 281 A HN 0.238 nan 8.150 nan 0.000 0.446 282 K N -0.130 120.276 120.400 0.011 0.000 2.167 282 K HA -0.014 4.286 4.320 -0.034 0.000 0.203 282 K C 1.861 178.449 176.600 -0.020 0.000 1.052 282 K CA 1.104 57.387 56.287 -0.006 0.000 0.956 282 K CB -0.237 32.125 32.500 -0.230 0.000 0.735 282 K HN 0.522 nan 8.250 nan 0.000 0.451 283 K N 1.055 121.453 120.400 -0.004 0.000 2.063 283 K HA -0.153 4.146 4.320 -0.034 0.000 0.208 283 K C 1.617 178.321 176.600 0.173 0.000 1.048 283 K CA 1.633 57.992 56.287 0.119 0.000 0.928 283 K CB -0.059 32.563 32.500 0.204 0.000 0.713 283 K HN 0.049 nan 8.250 nan 0.000 0.442 284 D N 0.546 121.022 120.400 0.128 0.000 2.144 284 D HA -0.160 4.460 4.640 -0.034 0.000 0.200 284 D C 1.759 178.125 176.300 0.109 0.000 0.978 284 D CA 0.820 54.896 54.000 0.125 0.000 0.833 284 D CB -0.098 40.758 40.800 0.093 0.000 0.961 284 D HN 0.103 nan 8.370 nan 0.000 0.470 285 M N 0.219 119.872 119.600 0.088 0.000 2.065 285 M HA -0.156 4.304 4.480 -0.034 0.000 0.259 285 M C 1.770 178.092 176.300 0.037 0.000 1.069 285 M CA 1.150 56.492 55.300 0.071 0.000 1.110 285 M CB -0.407 32.255 32.600 0.102 0.000 1.328 285 M HN 0.016 nan 8.290 nan 0.000 0.405 286 L N 0.770 121.981 121.223 -0.022 0.000 2.201 286 L HA -0.102 4.218 4.340 -0.034 0.000 0.212 286 L C 2.257 179.166 176.870 0.065 0.000 1.105 286 L CA 1.306 56.044 54.840 -0.169 0.000 0.775 286 L CB -0.918 40.701 42.059 -0.734 0.000 0.913 286 L HN 0.334 nan 8.230 nan 0.000 0.440 287 L N -2.439 118.919 121.223 0.225 0.000 2.109 287 L HA -0.159 4.161 4.340 -0.034 0.000 0.207 287 L C 2.337 179.299 176.870 0.152 0.000 1.086 287 L CA 0.504 55.506 54.840 0.271 0.000 0.760 287 L CB -0.475 41.736 42.059 0.252 0.000 0.910 287 L HN 0.029 nan 8.230 nan 0.000 0.437 288 V N -0.257 119.724 119.914 0.111 0.000 2.307 288 V HA -0.278 3.822 4.120 -0.034 0.000 0.245 288 V C 2.372 178.503 176.094 0.061 0.000 1.045 288 V CA 1.462 63.814 62.300 0.087 0.000 1.024 288 V CB -0.357 31.515 31.823 0.081 0.000 0.651 288 V HN 0.274 nan 8.190 nan 0.000 0.449 289 L N 0.738 121.982 121.223 0.035 0.000 2.042 289 L HA -0.136 4.184 4.340 -0.034 0.000 0.210 289 L C 2.504 179.373 176.870 -0.002 0.000 1.076 289 L CA 2.256 57.093 54.840 -0.005 0.000 0.749 289 L CB -0.918 41.117 42.059 -0.040 0.000 0.893 289 L HN 0.259 nan 8.230 nan 0.000 0.432 290 A N -0.939 121.911 122.820 0.050 0.000 1.917 290 A HA -0.265 4.035 4.320 -0.034 0.000 0.219 290 A C 2.022 179.626 177.584 0.033 0.000 1.182 290 A CA 2.142 54.223 52.037 0.073 0.000 0.633 290 A CB -0.819 18.283 19.000 0.169 0.000 0.819 290 A HN 0.504 nan 8.150 nan 0.000 0.448 291 D N -0.371 120.053 120.400 0.039 0.000 2.224 291 D HA -0.030 4.590 4.640 -0.034 0.000 0.205 291 D C 1.812 178.092 176.300 -0.034 0.000 0.965 291 D CA 0.711 54.723 54.000 0.020 0.000 0.852 291 D CB -0.252 40.579 40.800 0.051 0.000 0.947 291 D HN 0.542 nan 8.370 nan 0.000 0.494 292 I N 0.770 121.298 120.570 -0.071 0.000 2.252 292 I HA -0.185 3.965 4.170 -0.034 0.000 0.245 292 I C 2.406 178.333 176.117 -0.317 0.000 1.102 292 I CA 0.892 62.024 61.300 -0.280 0.000 1.385 292 I CB -0.102 37.758 38.000 -0.233 0.000 1.064 292 I HN -0.045 nan 8.210 nan 0.000 0.414 293 E N 1.495 121.599 120.200 -0.161 0.000 2.106 293 E HA -0.227 4.103 4.350 -0.034 0.000 0.192 293 E C 2.264 178.812 176.600 -0.085 0.000 0.984 293 E CA 1.118 57.448 56.400 -0.118 0.000 0.806 293 E CB -0.195 29.471 29.700 -0.057 0.000 0.750 293 E HN 0.493 nan 8.360 nan 0.000 0.458 294 L N 0.507 121.695 121.223 -0.057 0.000 1.990 294 L HA -0.235 4.085 4.340 -0.034 0.000 0.213 294 L C 2.501 179.364 176.870 -0.011 0.000 1.072 294 L CA 2.076 56.902 54.840 -0.022 0.000 0.755 294 L CB -0.469 41.586 42.059 -0.005 0.000 0.889 294 L HN 0.151 nan 8.230 nan 0.000 0.432 295 A N -0.880 121.912 122.820 -0.047 0.000 1.883 295 A HA -0.270 4.030 4.320 -0.034 0.000 0.217 295 A C 2.138 179.757 177.584 0.059 0.000 1.186 295 A CA 1.815 53.877 52.037 0.040 0.000 0.624 295 A CB -0.645 18.312 19.000 -0.072 0.000 0.822 295 A HN 0.611 nan 8.150 nan 0.000 0.444 296 Q N -0.499 119.240 119.800 -0.102 0.000 2.084 296 Q HA -0.134 4.186 4.340 -0.034 0.000 0.202 296 Q C 2.422 178.414 176.000 -0.013 0.000 0.978 296 Q CA 1.735 57.500 55.803 -0.063 0.000 0.844 296 Q CB -0.912 27.752 28.738 -0.123 0.000 0.898 296 Q HN 0.673 nan 8.270 nan 0.000 0.426 297 A N 0.652 123.463 122.820 -0.015 0.000 1.933 297 A HA -0.149 4.151 4.320 -0.034 0.000 0.218 297 A C 2.125 179.717 177.584 0.013 0.000 1.175 297 A CA 1.206 53.241 52.037 -0.003 0.000 0.628 297 A CB -0.611 18.386 19.000 -0.004 0.000 0.814 297 A HN 0.315 nan 8.150 nan 0.000 0.444 298 L N -0.156 121.092 121.223 0.041 0.000 2.131 298 L HA -0.154 4.166 4.340 -0.034 0.000 0.210 298 L C 2.301 179.184 176.870 0.022 0.000 1.092 298 L CA 1.903 56.777 54.840 0.056 0.000 0.759 298 L CB -0.470 41.671 42.059 0.137 0.000 0.903 298 L HN 0.486 nan 8.230 nan 0.000 0.435 299 Q N -0.477 119.335 119.800 0.020 0.000 2.432 299 Q HA 0.204 4.524 4.340 -0.034 0.000 0.205 299 Q C 0.873 176.853 176.000 -0.033 0.000 0.945 299 Q CA 0.339 56.120 55.803 -0.037 0.000 0.924 299 Q CB -0.045 28.679 28.738 -0.022 0.000 1.016 299 Q HN 0.546 nan 8.270 nan 0.000 0.503 300 A N 1.162 123.972 122.820 -0.017 0.000 2.565 300 A HA 0.102 4.401 4.320 -0.034 0.000 0.237 300 A C 0.199 177.768 177.584 -0.024 0.000 1.053 300 A CA 0.017 52.043 52.037 -0.018 0.000 0.755 300 A CB 0.287 19.280 19.000 -0.012 0.000 0.980 300 A HN 0.086 nan 8.150 nan 0.000 0.506 301 V N 3.942 123.843 119.914 -0.023 0.000 2.461 301 V HA 0.299 4.398 4.120 -0.034 0.000 0.275 301 V C 1.106 177.188 176.094 -0.019 0.000 1.047 301 V CA 0.253 62.538 62.300 -0.025 0.000 0.955 301 V CB 0.765 32.573 31.823 -0.024 0.000 0.988 301 V HN 1.154 nan 8.190 nan 0.000 0.471 302 S N 4.277 119.965 115.700 -0.019 0.000 2.617 302 S HA 0.218 4.667 4.470 -0.034 0.000 0.259 302 S C 0.835 175.428 174.600 -0.013 0.000 1.301 302 S CA -0.353 57.838 58.200 -0.015 0.000 0.984 302 S CB 0.917 64.109 63.200 -0.015 0.000 0.954 302 S HN 0.700 nan 8.310 nan 0.000 0.572 303 E N 0.188 120.382 120.200 -0.010 0.000 2.122 303 E HA -0.140 4.190 4.350 -0.034 0.000 0.190 303 E C 2.131 178.725 176.600 -0.009 0.000 0.977 303 E CA 0.847 57.242 56.400 -0.009 0.000 0.820 303 E CB -0.449 29.247 29.700 -0.007 0.000 0.770 303 E HN 0.880 nan 8.360 nan 0.000 0.462 304 Q N 1.621 121.416 119.800 -0.009 0.000 2.047 304 Q HA -0.266 4.054 4.340 -0.034 0.000 0.211 304 Q C 1.716 177.711 176.000 -0.009 0.000 1.005 304 Q CA 2.180 57.978 55.803 -0.008 0.000 0.866 304 Q CB -0.144 28.588 28.738 -0.009 0.000 0.938 304 Q HN 0.254 nan 8.270 nan 0.000 0.414 305 E N -0.068 120.125 120.200 -0.012 0.000 2.265 305 E HA -0.159 4.171 4.350 -0.034 0.000 0.196 305 E C 1.923 178.515 176.600 -0.013 0.000 0.996 305 E CA 1.057 57.449 56.400 -0.014 0.000 0.832 305 E CB 0.075 29.764 29.700 -0.019 0.000 0.756 305 E HN 0.413 nan 8.360 nan 0.000 0.491 306 K N -0.075 120.317 120.400 -0.012 0.000 2.296 306 K HA -0.045 4.255 4.320 -0.034 0.000 0.200 306 K C 2.101 178.696 176.600 -0.009 0.000 1.048 306 K CA 1.451 57.731 56.287 -0.011 0.000 0.966 306 K CB 0.167 32.661 32.500 -0.010 0.000 0.754 306 K HN 0.161 nan 8.250 nan 0.000 0.466 307 T N -1.562 112.988 114.554 -0.008 0.000 3.044 307 T HA 0.101 4.431 4.350 -0.034 0.000 0.255 307 T C 0.959 175.656 174.700 -0.005 0.000 1.073 307 T CA -0.296 61.801 62.100 -0.006 0.000 1.125 307 T CB -0.063 68.802 68.868 -0.005 0.000 0.908 307 T HN -0.211 nan 8.240 nan 0.000 0.480 308 V N 2.779 122.689 119.914 -0.006 0.000 2.740 308 V HA 0.107 4.207 4.120 -0.034 0.000 0.303 308 V C 1.136 177.228 176.094 -0.004 0.000 1.054 308 V CA 0.125 62.422 62.300 -0.004 0.000 1.106 308 V CB 0.981 32.801 31.823 -0.004 0.000 0.957 308 V HN 0.464 nan 8.190 nan 0.000 0.486 309 E N 2.092 122.291 120.200 -0.002 0.000 2.474 309 E HA 0.105 4.435 4.350 -0.034 0.000 0.194 309 E C -0.048 176.551 176.600 -0.001 0.000 1.041 309 E CA 0.171 56.570 56.400 -0.002 0.000 0.874 309 E CB 0.459 30.158 29.700 -0.001 0.000 0.914 309 E HN 0.753 nan 8.360 nan 0.000 0.498 310 E N 0.939 121.139 120.200 0.000 0.000 2.238 310 E HA 0.335 4.665 4.350 -0.034 0.000 0.267 310 E C -0.792 175.809 176.600 0.001 0.000 0.887 310 E CA -0.730 55.672 56.400 0.002 0.000 0.769 310 E CB 2.831 32.535 29.700 0.007 0.000 1.187 310 E HN -0.086 nan 8.360 nan 0.000 0.416 311 V N -0.465 119.449 119.914 -0.001 0.000 2.881 311 V HA 0.662 4.762 4.120 -0.034 0.000 0.316 311 V C -2.701 173.398 176.094 0.008 0.000 1.070 311 V CA -2.759 59.539 62.300 -0.004 0.000 0.976 311 V CB 1.324 33.137 31.823 -0.018 0.000 1.038 311 V HN 0.467 nan 8.190 nan 0.000 0.446 312 P HA 0.182 nan 4.420 nan 0.000 0.274 312 P C -0.405 176.927 177.300 0.054 0.000 1.246 312 P CA -0.135 62.991 63.100 0.045 0.000 0.795 312 P CB 0.183 31.910 31.700 0.045 0.000 1.006 313 H N 3.420 122.491 119.070 0.002 0.000 3.001 313 H HA -0.020 4.516 4.556 -0.033 0.000 0.334 313 H C -1.273 174.050 175.328 -0.008 0.000 1.034 313 H CA -0.684 55.363 56.048 -0.001 0.000 1.420 313 H CB 0.345 30.108 29.762 0.003 0.000 1.405 313 H HN 0.218 nan 8.280 nan 0.000 0.593 314 P HA -0.168 nan 4.420 nan 0.000 0.217 314 P C 1.779 179.099 177.300 0.034 0.000 1.148 314 P CA 1.124 64.149 63.100 -0.125 0.000 0.828 314 P CB 0.216 31.793 31.700 -0.206 0.000 0.783 315 L N -0.784 120.614 121.223 0.292 0.000 2.156 315 L HA -0.082 4.238 4.340 -0.034 0.000 0.208 315 L C 2.250 179.215 176.870 0.158 0.000 1.095 315 L CA 1.220 56.189 54.840 0.215 0.000 0.770 315 L CB -0.858 41.335 42.059 0.223 0.000 0.914 315 L HN -0.070 nan 8.230 nan 0.000 0.439 316 D N 0.049 120.559 120.400 0.184 0.000 2.117 316 D HA -0.169 4.451 4.640 -0.034 0.000 0.198 316 D C 2.239 178.616 176.300 0.129 0.000 0.982 316 D CA 0.864 54.961 54.000 0.162 0.000 0.828 316 D CB 0.010 40.891 40.800 0.134 0.000 0.967 316 D HN 0.161 nan 8.370 nan 0.000 0.464 317 R N 0.779 121.315 120.500 0.060 0.000 2.083 317 R HA -0.153 4.167 4.340 -0.034 0.000 0.237 317 R C 1.409 177.669 176.300 -0.068 0.000 1.137 317 R CA 1.581 57.675 56.100 -0.011 0.000 0.951 317 R CB 0.001 30.274 30.300 -0.046 0.000 0.851 317 R HN 0.043 nan 8.270 nan 0.000 0.434 318 D N -0.568 119.757 120.400 -0.125 0.000 2.117 318 D HA -0.182 4.438 4.640 -0.034 0.000 0.198 318 D C 1.616 177.877 176.300 -0.065 0.000 0.982 318 D CA 1.055 54.849 54.000 -0.343 0.000 0.828 318 D CB -0.458 40.006 40.800 -0.561 0.000 0.967 318 D HN 0.303 nan 8.370 nan 0.000 0.464 319 Y N 1.697 121.978 120.300 -0.031 0.000 2.181 319 Y HA -0.207 4.322 4.550 -0.036 0.000 0.288 319 Y C 2.225 178.139 175.900 0.023 0.000 1.146 319 Y CA 1.706 59.825 58.100 0.032 0.000 1.164 319 Y CB -0.300 38.170 38.460 0.017 0.000 0.982 319 Y HN -0.031 nan 8.280 nan 0.000 0.515 320 Q N 0.021 119.761 119.800 -0.100 0.000 2.124 320 Q HA -0.178 4.141 4.340 -0.034 0.000 0.202 320 Q C 2.261 178.173 176.000 -0.147 0.000 0.977 320 Q CA 1.923 57.620 55.803 -0.176 0.000 0.850 320 Q CB -0.283 28.428 28.738 -0.045 0.000 0.901 320 Q HN 0.529 nan 8.270 nan 0.000 0.429 321 L N 0.323 121.491 121.223 -0.092 0.000 2.187 321 L HA -0.209 4.111 4.340 -0.034 0.000 0.213 321 L C 2.093 178.955 176.870 -0.013 0.000 1.100 321 L CA 0.816 55.626 54.840 -0.050 0.000 0.765 321 L CB -0.411 41.614 42.059 -0.057 0.000 0.904 321 L HN 0.273 nan 8.230 nan 0.000 0.437 322 L N -0.428 120.784 121.223 -0.019 0.000 2.275 322 L HA -0.143 4.177 4.340 -0.034 0.000 0.215 322 L C 0.887 177.706 176.870 -0.085 0.000 1.119 322 L CA 0.472 55.303 54.840 -0.015 0.000 0.790 322 L CB -0.482 41.565 42.059 -0.020 0.000 0.919 322 L HN 0.221 nan 8.230 nan 0.000 0.443 323 K N -0.357 119.955 120.400 -0.146 0.000 3.278 323 K HA -0.241 4.059 4.320 -0.034 0.000 0.270 323 K C -0.531 175.995 176.600 -0.123 0.000 0.955 323 K CA 0.383 56.591 56.287 -0.131 0.000 0.723 323 K CB -1.508 30.948 32.500 -0.073 0.000 1.382 323 K HN 0.415 nan 8.250 nan 0.000 0.461 324 C N 0.470 119.659 119.300 -0.185 0.000 2.811 324 C HA 0.269 4.709 4.460 -0.034 0.000 0.352 324 C C -0.553 174.375 174.990 -0.103 0.000 1.098 324 C CA -0.748 58.205 59.018 -0.109 0.000 1.295 324 C CB 1.846 29.551 27.740 -0.059 0.000 1.758 324 C HN 0.587 nan 8.230 nan 0.000 0.488 325 Q N 3.811 123.613 119.800 0.003 0.000 2.267 325 Q HA 0.654 4.974 4.340 -0.034 0.000 0.255 325 Q C -1.400 174.718 176.000 0.197 0.000 0.923 325 Q CA -0.130 55.746 55.803 0.123 0.000 0.925 325 Q CB 0.876 29.669 28.738 0.092 0.000 1.195 325 Q HN 0.805 nan 8.270 nan 0.000 0.417 326 L N 3.916 125.339 121.223 0.334 0.000 2.376 326 L HA 0.402 4.722 4.340 -0.034 0.000 0.275 326 L C -0.844 176.196 176.870 0.283 0.000 0.987 326 L CA -0.727 54.279 54.840 0.278 0.000 0.828 326 L CB 1.956 44.126 42.059 0.185 0.000 1.249 326 L HN 0.508 nan 8.230 nan 0.000 0.409 327 Q N 3.797 123.781 119.800 0.307 0.000 2.327 327 Q HA 0.376 4.696 4.340 -0.034 0.000 0.270 327 Q C -0.798 175.351 176.000 0.249 0.000 1.022 327 Q CA -0.944 55.001 55.803 0.237 0.000 0.773 327 Q CB 3.038 31.870 28.738 0.158 0.000 1.251 327 Q HN 0.444 nan 8.270 nan 0.000 0.457 328 L N 3.324 124.644 121.223 0.161 0.000 2.499 328 L HA 0.149 4.469 4.340 -0.034 0.000 0.273 328 L C -0.767 176.080 176.870 -0.038 0.000 1.195 328 L CA 0.468 55.231 54.840 -0.129 0.000 0.882 328 L CB 0.283 42.223 42.059 -0.199 0.000 1.133 328 L HN 0.505 nan 8.230 nan 0.000 0.483 329 L N 4.937 126.138 121.223 -0.037 0.000 2.307 329 L HA 0.400 4.720 4.340 -0.034 0.000 0.282 329 L C -0.046 176.856 176.870 0.053 0.000 1.051 329 L CA -0.787 54.104 54.840 0.085 0.000 0.804 329 L CB 1.403 43.592 42.059 0.217 0.000 1.197 329 L HN 0.716 nan 8.230 nan 0.000 0.431 330 D N 0.537 120.931 120.400 -0.010 0.000 2.440 330 D HA 0.091 4.711 4.640 -0.034 0.000 0.258 330 D C 0.814 176.887 176.300 -0.378 0.000 1.092 330 D CA -0.384 53.528 54.000 -0.146 0.000 1.016 330 D CB 1.634 42.366 40.800 -0.113 0.000 1.141 330 D HN 0.501 nan 8.370 nan 0.000 0.552 331 S N -0.605 114.736 115.700 -0.598 0.000 2.469 331 S HA -0.004 4.446 4.470 -0.034 0.000 0.238 331 S C 1.606 175.888 174.600 -0.530 0.000 0.998 331 S CA 0.661 58.258 58.200 -1.005 0.000 0.957 331 S CB -0.528 62.309 63.200 -0.605 0.000 0.764 331 S HN 0.704 nan 8.310 nan 0.000 0.514 332 G N 0.369 109.012 108.800 -0.262 0.000 3.502 332 G HA2 0.591 4.531 3.960 -0.034 0.000 0.267 332 G HA3 0.591 4.531 3.960 -0.034 0.000 0.267 332 G C 0.254 175.133 174.900 -0.035 0.000 1.090 332 G CA -0.007 45.026 45.100 -0.112 0.000 0.795 332 G HN 0.717 nan 8.290 nan 0.000 0.535 333 A N 1.081 123.900 122.820 -0.002 0.000 2.462 333 A HA 0.515 4.815 4.320 -0.034 0.000 0.243 333 A C -0.519 177.122 177.584 0.095 0.000 1.076 333 A CA -0.765 51.316 52.037 0.075 0.000 0.773 333 A CB 0.788 19.871 19.000 0.138 0.000 1.010 333 A HN 0.120 nan 8.150 nan 0.000 0.493 334 P HA -0.205 nan 4.420 nan 0.000 0.216 334 P C 1.178 178.516 177.300 0.063 0.000 1.150 334 P CA 1.742 64.879 63.100 0.062 0.000 0.843 334 P CB 0.161 31.896 31.700 0.058 0.000 0.787 335 E N -1.553 118.689 120.200 0.069 0.000 2.385 335 E HA -0.158 4.172 4.350 -0.034 0.000 0.194 335 E C 1.819 178.403 176.600 -0.028 0.000 1.013 335 E CA 0.320 56.724 56.400 0.007 0.000 0.866 335 E CB -1.183 28.508 29.700 -0.015 0.000 0.832 335 E HN 0.275 nan 8.360 nan 0.000 0.500 336 Y N 2.693 122.953 120.300 -0.067 0.000 2.102 336 Y HA -0.352 4.175 4.550 -0.037 0.000 0.280 336 Y C 2.850 178.717 175.900 -0.055 0.000 1.178 336 Y CA 3.106 61.162 58.100 -0.074 0.000 1.146 336 Y CB -0.164 38.266 38.460 -0.051 0.000 0.968 336 Y HN 0.059 nan 8.280 nan 0.000 0.504 337 K N -0.634 119.876 120.400 0.184 0.000 2.097 337 K HA -0.085 4.215 4.320 -0.034 0.000 0.205 337 K C 1.928 178.549 176.600 0.035 0.000 1.050 337 K CA 1.262 57.621 56.287 0.119 0.000 0.938 337 K CB -0.976 31.582 32.500 0.096 0.000 0.718 337 K HN 0.348 nan 8.250 nan 0.000 0.442 338 V N 1.368 121.283 119.914 0.001 0.000 2.255 338 V HA -0.236 3.864 4.120 -0.034 0.000 0.247 338 V C 2.393 178.476 176.094 -0.018 0.000 1.051 338 V CA 2.453 64.738 62.300 -0.025 0.000 1.018 338 V CB -0.462 31.327 31.823 -0.058 0.000 0.641 338 V HN 0.451 nan 8.190 nan 0.000 0.445 339 I N -0.578 119.934 120.570 -0.097 0.000 2.226 339 I HA -0.308 3.842 4.170 -0.034 0.000 0.245 339 I C 2.653 178.787 176.117 0.028 0.000 1.100 339 I CA 1.856 63.106 61.300 -0.084 0.000 1.374 339 I CB -0.400 37.401 38.000 -0.332 0.000 1.057 339 I HN 0.396 nan 8.210 nan 0.000 0.413 340 Q N 0.479 120.233 119.800 -0.076 0.000 2.084 340 Q HA -0.191 4.129 4.340 -0.034 0.000 0.202 340 Q C 2.113 178.152 176.000 0.064 0.000 0.978 340 Q CA 2.294 58.077 55.803 -0.033 0.000 0.844 340 Q CB 0.051 28.777 28.738 -0.021 0.000 0.898 340 Q HN 0.427 nan 8.270 nan 0.000 0.426 341 T N 0.010 114.616 114.554 0.086 0.000 2.821 341 T HA -0.155 4.175 4.350 -0.034 0.000 0.267 341 T C 1.304 176.129 174.700 0.208 0.000 1.046 341 T CA 1.022 63.189 62.100 0.111 0.000 1.139 341 T CB -0.450 68.466 68.868 0.080 0.000 0.871 341 T HN 0.356 nan 8.240 nan 0.000 0.454 342 Y N 2.050 122.407 120.300 0.095 0.000 2.128 342 Y HA -0.120 4.416 4.550 -0.023 0.000 0.284 342 Y C 2.195 178.290 175.900 0.325 0.000 1.154 342 Y CA 0.589 58.812 58.100 0.205 0.000 1.149 342 Y CB -1.055 37.510 38.460 0.175 0.000 0.976 342 Y HN 0.123 nan 8.280 nan 0.000 0.505 343 L N 0.745 122.188 121.223 0.367 0.000 1.989 343 L HA -0.209 4.111 4.340 -0.034 0.000 0.211 343 L C 2.183 179.037 176.870 -0.027 0.000 1.071 343 L CA 2.290 57.160 54.840 0.051 0.000 0.749 343 L CB -0.948 41.127 42.059 0.027 0.000 0.890 343 L HN 0.281 nan 8.230 nan 0.000 0.431 344 E N -1.228 118.993 120.200 0.036 0.000 2.072 344 E HA -0.195 4.135 4.350 -0.034 0.000 0.190 344 E C 2.128 178.746 176.600 0.031 0.000 0.982 344 E CA 1.064 57.471 56.400 0.011 0.000 0.803 344 E CB -0.137 29.577 29.700 0.024 0.000 0.755 344 E HN 0.561 nan 8.360 nan 0.000 0.453 345 Q N -0.192 119.659 119.800 0.084 0.000 2.172 345 Q HA -0.077 4.243 4.340 -0.034 0.000 0.200 345 Q C 2.151 178.208 176.000 0.094 0.000 0.964 345 Q CA 1.674 57.532 55.803 0.092 0.000 0.855 345 Q CB -0.005 28.804 28.738 0.119 0.000 0.918 345 Q HN 0.373 nan 8.270 nan 0.000 0.444 346 T N -3.293 111.325 114.554 0.108 0.000 3.054 346 T HA 0.295 4.625 4.350 -0.034 0.000 0.255 346 T C 0.862 175.528 174.700 -0.056 0.000 1.035 346 T CA 0.153 62.300 62.100 0.077 0.000 0.941 346 T CB 0.297 69.283 68.868 0.196 0.000 1.026 346 T HN 0.111 nan 8.240 nan 0.000 0.533 347 G N 1.794 110.529 108.800 -0.107 0.000 2.616 347 G HA2 0.451 4.391 3.960 -0.034 0.000 0.268 347 G HA3 0.451 4.391 3.960 -0.034 0.000 0.268 347 G C -0.024 174.829 174.900 -0.079 0.000 1.213 347 G CA -0.384 44.621 45.100 -0.157 0.000 0.926 347 G HN 0.566 nan 8.290 nan 0.000 0.523 348 S N 0.286 115.939 115.700 -0.079 0.000 2.562 348 S HA 0.022 4.472 4.470 -0.034 0.000 0.281 348 S C 1.146 175.742 174.600 -0.008 0.000 1.333 348 S CA -0.494 57.686 58.200 -0.033 0.000 1.052 348 S CB 1.158 64.339 63.200 -0.033 0.000 0.884 348 S HN 0.545 nan 8.310 nan 0.000 0.506 349 N N 1.495 120.209 118.700 0.024 0.000 2.043 349 N HA -0.145 4.575 4.740 -0.034 0.000 0.193 349 N C 1.502 177.059 175.510 0.079 0.000 1.037 349 N CA 1.789 54.867 53.050 0.046 0.000 0.851 349 N CB -0.660 37.861 38.487 0.056 0.000 1.027 349 N HN 0.828 nan 8.380 nan 0.000 0.422 350 H N 0.046 119.101 119.070 -0.026 0.000 2.284 350 H HA 0.145 4.681 4.556 -0.034 0.000 0.314 350 H C 0.891 176.198 175.328 -0.035 0.000 1.058 350 H CA 1.120 57.152 56.048 -0.026 0.000 1.394 350 H CB 0.329 30.076 29.762 -0.024 0.000 1.431 350 H HN 0.108 nan 8.280 nan 0.000 0.537 351 R N 1.157 121.683 120.500 0.045 0.000 4.902 351 R HA 0.161 4.481 4.340 -0.034 0.000 0.201 351 R C 0.124 176.386 176.300 -0.063 0.000 2.020 351 R CA 0.249 56.330 56.100 -0.031 0.000 1.674 351 R CB -2.330 27.962 30.300 -0.013 0.000 1.349 351 R HN 0.311 nan 8.270 nan 0.000 0.813 352 C N 2.399 121.654 119.300 -0.075 0.000 2.593 352 C HA 0.524 4.964 4.460 -0.034 0.000 0.409 352 C C -2.107 172.828 174.990 -0.091 0.000 1.304 352 C CA -2.026 56.942 59.018 -0.082 0.000 2.007 352 C CB 0.771 28.467 27.740 -0.072 0.000 2.614 352 C HN 0.701 nan 8.230 nan 0.000 0.585 353 P HA 0.213 nan 4.420 nan 0.000 0.271 353 P C -0.639 176.602 177.300 -0.098 0.000 1.216 353 P CA 0.208 63.242 63.100 -0.110 0.000 0.771 353 P CB 0.352 31.959 31.700 -0.156 0.000 0.864 354 T N 3.861 118.371 114.554 -0.074 0.000 2.749 354 T HA 0.227 4.557 4.350 -0.034 0.000 0.295 354 T C 0.221 174.833 174.700 -0.147 0.000 0.936 354 T CA -0.331 61.713 62.100 -0.093 0.000 1.060 354 T CB 0.110 68.936 68.868 -0.070 0.000 0.904 354 T HN 0.207 nan 8.240 nan 0.000 0.500 355 L N 4.366 125.502 121.223 -0.146 0.000 2.410 355 L HA 0.174 4.494 4.340 -0.034 0.000 0.273 355 L C 1.081 177.789 176.870 -0.269 0.000 1.144 355 L CA 0.681 55.420 54.840 -0.168 0.000 0.863 355 L CB 0.540 42.528 42.059 -0.119 0.000 1.140 355 L HN 0.572 nan 8.230 nan 0.000 0.463 356 Q N 3.589 123.168 119.800 -0.368 0.000 2.499 356 Q HA 0.284 4.604 4.340 -0.034 0.000 0.213 356 Q C -0.260 175.235 176.000 -0.841 0.000 0.929 356 Q CA 0.789 56.201 55.803 -0.652 0.000 0.904 356 Q CB 0.532 28.806 28.738 -0.773 0.000 1.052 356 Q HN 0.668 nan 8.270 nan 0.000 0.589 357 H N -1.044 117.896 119.070 -0.216 0.000 3.012 357 H HA 0.507 5.041 4.556 -0.036 0.000 0.367 357 H C -0.705 174.402 175.328 -0.369 0.000 1.211 357 H CA -0.602 55.205 56.048 -0.402 0.000 1.139 357 H CB 1.817 31.069 29.762 -0.851 0.000 1.838 357 H HN -0.032 nan 8.280 nan 0.000 0.550 358 I N 1.503 121.918 120.570 -0.258 0.000 2.465 358 I HA 0.196 4.346 4.170 -0.034 0.000 0.291 358 I C -0.563 175.449 176.117 -0.176 0.000 1.014 358 I CA -0.534 60.701 61.300 -0.108 0.000 1.093 358 I CB 2.012 39.933 38.000 -0.131 0.000 1.267 358 I HN 0.216 nan 8.210 nan 0.000 0.431 359 W N 4.841 126.248 121.300 0.179 0.000 2.573 359 W HA 0.420 5.059 4.660 -0.035 0.000 0.326 359 W C 0.021 176.675 176.519 0.226 0.000 1.049 359 W CA -0.874 56.571 57.345 0.166 0.000 1.220 359 W CB 1.786 31.311 29.460 0.107 0.000 1.373 359 W HN 0.352 nan 8.180 nan 0.000 0.507 360 K N 1.737 122.371 120.400 0.390 0.000 2.298 360 K HA 0.366 4.666 4.320 -0.034 0.000 0.280 360 K C -0.826 175.854 176.600 0.134 0.000 1.032 360 K CA -0.092 56.304 56.287 0.182 0.000 0.958 360 K CB 0.893 33.468 32.500 0.126 0.000 0.978 360 K HN 0.230 nan 8.250 nan 0.000 0.472 361 V N 4.213 124.124 119.914 -0.005 0.000 2.448 361 V HA 0.220 4.320 4.120 -0.034 0.000 0.295 361 V C -0.747 175.325 176.094 -0.036 0.000 1.025 361 V CA -0.907 61.418 62.300 0.042 0.000 0.859 361 V CB 1.405 33.288 31.823 0.099 0.000 0.988 361 V HN 0.812 nan 8.190 nan 0.000 0.431 362 N N 3.611 122.310 118.700 -0.001 0.000 2.716 362 N HA 0.199 4.919 4.740 -0.034 0.000 0.253 362 N C -0.525 174.971 175.510 -0.022 0.000 1.170 362 N CA -0.393 52.641 53.050 -0.027 0.000 0.807 362 N CB 1.308 39.789 38.487 -0.009 0.000 1.183 362 N HN 0.785 nan 8.380 nan 0.000 0.524 363 Q N 1.388 121.164 119.800 -0.041 0.000 2.296 363 Q HA 0.129 4.449 4.340 -0.034 0.000 0.262 363 Q C -0.544 175.432 176.000 -0.039 0.000 0.981 363 Q CA -0.021 55.756 55.803 -0.043 0.000 0.905 363 Q CB 0.704 29.408 28.738 -0.056 0.000 1.186 363 Q HN 0.480 nan 8.270 nan 0.000 0.399 364 E N 1.850 122.031 120.200 -0.031 0.000 2.343 364 E HA 0.286 4.616 4.350 -0.034 0.000 0.269 364 E C 0.494 177.085 176.600 -0.016 0.000 1.047 364 E CA 0.695 57.083 56.400 -0.020 0.000 0.874 364 E CB 0.827 30.518 29.700 -0.015 0.000 1.033 364 E HN 0.982 nan 8.360 nan 0.000 0.409 365 G N 2.756 111.553 108.800 -0.004 0.000 2.267 365 G HA2 -0.412 3.528 3.960 -0.034 0.000 0.257 365 G HA3 -0.412 3.528 3.960 -0.034 0.000 0.257 365 G C 0.947 175.852 174.900 0.008 0.000 0.998 365 G CA 0.780 45.881 45.100 0.002 0.000 0.620 365 G HN 0.682 nan 8.290 nan 0.000 0.529 366 E N 0.568 120.765 120.200 -0.005 0.000 2.153 366 E HA -0.116 4.214 4.350 -0.034 0.000 0.194 366 E C 2.040 178.666 176.600 0.043 0.000 0.988 366 E CA 1.549 57.947 56.400 -0.003 0.000 0.811 366 E CB -0.210 29.456 29.700 -0.057 0.000 0.746 366 E HN 0.707 nan 8.360 nan 0.000 0.466 367 E N 0.010 120.233 120.200 0.037 0.000 2.130 367 E HA -0.250 4.080 4.350 -0.034 0.000 0.196 367 E C 1.210 177.879 176.600 0.115 0.000 0.998 367 E CA 1.754 58.203 56.400 0.082 0.000 0.806 367 E CB 0.064 29.792 29.700 0.047 0.000 0.738 367 E HN 0.285 nan 8.360 nan 0.000 0.459 368 D N -0.836 119.607 120.400 0.071 0.000 2.183 368 D HA -0.068 4.552 4.640 -0.034 0.000 0.205 368 D C 2.272 178.602 176.300 0.050 0.000 0.962 368 D CA 1.663 55.691 54.000 0.047 0.000 0.849 368 D CB -0.394 40.418 40.800 0.021 0.000 0.978 368 D HN 0.214 nan 8.370 nan 0.000 0.488 369 R N 0.608 121.154 120.500 0.076 0.000 2.081 369 R HA -0.115 4.205 4.340 -0.034 0.000 0.235 369 R C 2.132 178.523 176.300 0.151 0.000 1.131 369 R CA 1.371 57.521 56.100 0.084 0.000 0.960 369 R CB -1.908 28.455 30.300 0.106 0.000 0.856 369 R HN 0.235 nan 8.270 nan 0.000 0.436 370 F N 1.802 121.782 119.950 0.049 0.000 2.171 370 F HA -0.147 4.357 4.527 -0.039 0.000 0.300 370 F C 2.317 178.149 175.800 0.053 0.000 1.090 370 F CA 1.606 59.661 58.000 0.093 0.000 1.293 370 F CB 0.075 39.102 39.000 0.044 0.000 1.013 370 F HN 0.194 nan 8.300 nan 0.000 0.486 371 Q N 0.212 120.036 119.800 0.040 0.000 2.234 371 Q HA -0.112 4.207 4.340 -0.034 0.000 0.206 371 Q C 2.202 178.115 176.000 -0.146 0.000 0.980 371 Q CA 1.243 57.007 55.803 -0.066 0.000 0.869 371 Q CB -1.178 27.551 28.738 -0.016 0.000 0.912 371 Q HN 0.467 nan 8.270 nan 0.000 0.436 372 A N 0.400 123.107 122.820 -0.190 0.000 2.255 372 A HA -0.087 4.213 4.320 -0.034 0.000 0.206 372 A C 0.522 177.800 177.584 -0.510 0.000 1.193 372 A CA 0.430 52.279 52.037 -0.314 0.000 0.794 372 A CB -0.250 18.546 19.000 -0.341 0.000 0.794 372 A HN 0.276 nan 8.150 nan 0.000 0.481 373 H N -1.632 117.311 119.070 -0.212 0.000 2.549 373 H HA 0.234 4.770 4.556 -0.034 0.000 0.253 373 H C 1.229 176.390 175.328 -0.278 0.000 1.170 373 H CA 0.446 56.354 56.048 -0.234 0.000 0.943 373 H CB 0.400 29.994 29.762 -0.280 0.000 1.849 373 H HN 0.428 nan 8.280 nan 0.000 0.603 374 S N 0.908 116.514 115.700 -0.157 0.000 2.414 374 S HA -0.083 4.367 4.470 -0.034 0.000 0.227 374 S C 2.039 176.582 174.600 -0.095 0.000 1.022 374 S CA 0.791 58.899 58.200 -0.153 0.000 0.958 374 S CB 0.262 63.388 63.200 -0.122 0.000 0.797 374 S HN 0.612 nan 8.310 nan 0.000 0.493 375 K N 0.287 120.644 120.400 -0.071 0.000 2.418 375 K HA 0.119 4.419 4.320 -0.034 0.000 0.195 375 K C 0.257 176.833 176.600 -0.039 0.000 1.035 375 K CA -0.008 56.250 56.287 -0.049 0.000 1.003 375 K CB -0.250 32.225 32.500 -0.041 0.000 0.793 375 K HN 0.211 nan 8.250 nan 0.000 0.494 376 L N 2.601 123.801 121.223 -0.038 0.000 2.477 376 L HA 0.149 4.469 4.340 -0.034 0.000 0.272 376 L C 0.579 177.424 176.870 -0.042 0.000 1.157 376 L CA 0.442 55.265 54.840 -0.028 0.000 0.889 376 L CB 0.833 42.886 42.059 -0.009 0.000 1.158 376 L HN 0.300 nan 8.230 nan 0.000 0.473 377 G N 2.519 111.305 108.800 -0.025 0.000 2.606 377 G HA2 0.217 4.156 3.960 -0.034 0.000 0.262 377 G HA3 0.217 4.156 3.960 -0.034 0.000 0.262 377 G C -0.092 174.805 174.900 -0.006 0.000 1.394 377 G CA -0.461 44.629 45.100 -0.018 0.000 1.044 377 G HN 0.750 nan 8.290 nan 0.000 0.553 378 N N -0.916 117.787 118.700 0.005 0.000 2.648 378 N HA -0.159 4.561 4.740 -0.034 0.000 0.265 378 N C -0.255 175.261 175.510 0.010 0.000 1.100 378 N CA 0.419 53.481 53.050 0.019 0.000 0.715 378 N CB -0.810 37.702 38.487 0.042 0.000 0.881 378 N HN 0.617 nan 8.380 nan 0.000 0.548 379 R N 1.137 121.637 120.500 -0.001 0.000 2.407 379 R HA 0.525 4.845 4.340 -0.034 0.000 0.303 379 R C 0.095 176.373 176.300 -0.036 0.000 0.981 379 R CA -0.641 55.455 56.100 -0.007 0.000 0.905 379 R CB 1.611 31.922 30.300 0.019 0.000 1.099 379 R HN 0.316 nan 8.270 nan 0.000 0.459 380 K N 2.527 122.879 120.400 -0.081 0.000 2.469 380 K HA 0.332 4.632 4.320 -0.034 0.000 0.254 380 K C -1.548 174.942 176.600 -0.184 0.000 0.939 380 K CA -0.915 55.289 56.287 -0.138 0.000 0.812 380 K CB 1.574 33.972 32.500 -0.169 0.000 1.301 380 K HN 0.275 nan 8.250 nan 0.000 0.433 381 L N 5.055 126.166 121.223 -0.186 0.000 2.260 381 L HA 0.433 4.753 4.340 -0.034 0.000 0.289 381 L C -1.394 175.378 176.870 -0.165 0.000 1.057 381 L CA 0.005 54.747 54.840 -0.163 0.000 0.811 381 L CB 0.506 42.493 42.059 -0.120 0.000 1.184 381 L HN 0.530 nan 8.230 nan 0.000 0.429 382 L N 3.804 124.908 121.223 -0.197 0.000 2.370 382 L HA 0.472 4.792 4.340 -0.034 0.000 0.266 382 L C -0.940 175.937 176.870 0.011 0.000 1.002 382 L CA -0.736 54.023 54.840 -0.134 0.000 0.818 382 L CB 1.694 43.615 42.059 -0.231 0.000 1.325 382 L HN 0.533 nan 8.230 nan 0.000 0.418 383 W N 0.334 121.752 121.300 0.198 0.000 2.184 383 W HA 0.331 4.986 4.660 -0.008 0.000 0.338 383 W C 0.029 176.759 176.519 0.351 0.000 1.257 383 W CA 0.283 57.739 57.345 0.185 0.000 1.243 383 W CB 0.428 29.894 29.460 0.011 0.000 1.122 383 W HN 0.410 nan 8.180 nan 0.000 0.585 384 H N 0.718 120.079 119.070 0.485 0.000 3.240 384 H HA 0.404 4.938 4.556 -0.036 0.000 0.326 384 H C -0.061 175.456 175.328 0.316 0.000 1.015 384 H CA -0.488 55.720 56.048 0.267 0.000 1.504 384 H CB 0.351 30.168 29.762 0.092 0.000 1.754 384 H HN 0.505 nan 8.280 nan 0.000 0.505 385 G N 2.857 111.622 108.800 -0.059 0.000 2.420 385 G HA2 0.519 4.459 3.960 -0.034 0.000 0.284 385 G HA3 0.519 4.459 3.960 -0.034 0.000 0.284 385 G C -0.581 174.251 174.900 -0.114 0.000 1.177 385 G CA 0.151 45.258 45.100 0.013 0.000 0.841 385 G HN 0.763 nan 8.290 nan 0.000 0.527 386 T N -1.357 113.251 114.554 0.090 0.000 2.792 386 T HA 0.516 4.846 4.350 -0.034 0.000 0.303 386 T C -0.509 174.280 174.700 0.149 0.000 1.310 386 T CA -1.151 61.020 62.100 0.118 0.000 1.007 386 T CB 1.566 70.579 68.868 0.241 0.000 1.335 386 T HN 0.648 nan 8.240 nan 0.000 0.504 387 N N 0.321 119.101 118.700 0.134 0.000 2.483 387 N HA 0.223 4.943 4.740 -0.034 0.000 0.269 387 N C 1.134 176.726 175.510 0.136 0.000 1.209 387 N CA -1.136 51.986 53.050 0.119 0.000 0.969 387 N CB 0.405 38.947 38.487 0.091 0.000 1.173 387 N HN 0.838 nan 8.380 nan 0.000 0.475 388 M N 0.213 119.883 119.600 0.117 0.000 2.260 388 M HA -0.171 4.289 4.480 -0.034 0.000 0.261 388 M C 1.408 177.730 176.300 0.036 0.000 1.066 388 M CA 1.690 57.058 55.300 0.113 0.000 1.082 388 M CB -0.195 32.456 32.600 0.086 0.000 1.388 388 M HN 0.784 nan 8.290 nan 0.000 0.419 389 A N -0.684 122.178 122.820 0.069 0.000 2.119 389 A HA -0.028 4.272 4.320 -0.034 0.000 0.217 389 A C 1.717 179.422 177.584 0.202 0.000 1.153 389 A CA 1.326 53.461 52.037 0.163 0.000 0.692 389 A CB -0.674 18.458 19.000 0.219 0.000 0.799 389 A HN 0.560 nan 8.150 nan 0.000 0.458 390 V N -4.008 115.989 119.914 0.138 0.000 3.621 390 V HA 0.134 4.234 4.120 -0.034 0.000 0.285 390 V C 1.678 177.836 176.094 0.105 0.000 1.346 390 V CA 0.716 63.087 62.300 0.118 0.000 1.104 390 V CB -0.299 31.594 31.823 0.118 0.000 0.913 390 V HN 0.069 nan 8.190 nan 0.000 0.432 391 V N 1.501 121.477 119.914 0.105 0.000 2.407 391 V HA -0.150 3.950 4.120 -0.034 0.000 0.248 391 V C 3.076 179.186 176.094 0.028 0.000 1.055 391 V CA 2.447 64.833 62.300 0.143 0.000 1.049 391 V CB -0.898 30.932 31.823 0.011 0.000 0.662 391 V HN 0.671 nan 8.190 nan 0.000 0.455 392 A N -0.077 122.671 122.820 -0.119 0.000 1.898 392 A HA -0.050 4.250 4.320 -0.034 0.000 0.216 392 A C 2.457 179.993 177.584 -0.080 0.000 1.181 392 A CA 1.823 53.726 52.037 -0.224 0.000 0.620 392 A CB -0.784 17.845 19.000 -0.618 0.000 0.819 392 A HN 0.545 nan 8.150 nan 0.000 0.442 393 A N 0.186 122.983 122.820 -0.039 0.000 1.892 393 A HA -0.186 4.114 4.320 -0.034 0.000 0.218 393 A C 2.129 179.693 177.584 -0.034 0.000 1.188 393 A CA 1.811 53.839 52.037 -0.015 0.000 0.631 393 A CB -0.699 18.304 19.000 0.005 0.000 0.822 393 A HN 0.511 nan 8.150 nan 0.000 0.447 394 I N -0.431 120.110 120.570 -0.048 0.000 2.252 394 I HA -0.234 3.916 4.170 -0.034 0.000 0.245 394 I C 2.235 178.269 176.117 -0.138 0.000 1.102 394 I CA 1.041 62.251 61.300 -0.150 0.000 1.385 394 I CB -0.299 37.507 38.000 -0.324 0.000 1.064 394 I HN 0.280 nan 8.210 nan 0.000 0.414 395 L N -0.088 121.111 121.223 -0.039 0.000 2.265 395 L HA -0.179 4.141 4.340 -0.034 0.000 0.215 395 L C 2.369 179.223 176.870 -0.026 0.000 1.117 395 L CA 1.212 56.049 54.840 -0.005 0.000 0.782 395 L CB -0.831 41.250 42.059 0.037 0.000 0.914 395 L HN 0.281 nan 8.230 nan 0.000 0.441 396 T N -2.075 112.464 114.554 -0.025 0.000 2.939 396 T HA -0.013 4.317 4.350 -0.034 0.000 0.254 396 T C 1.830 176.511 174.700 -0.031 0.000 1.041 396 T CA 1.267 63.357 62.100 -0.016 0.000 1.142 396 T CB 0.234 69.108 68.868 0.010 0.000 0.874 396 T HN 0.201 nan 8.240 nan 0.000 0.452 397 S N -0.489 115.185 115.700 -0.044 0.000 2.632 397 S HA 0.539 4.989 4.470 -0.034 0.000 0.237 397 S C 0.813 175.373 174.600 -0.067 0.000 1.037 397 S CA 0.070 58.243 58.200 -0.045 0.000 1.009 397 S CB 0.970 64.150 63.200 -0.033 0.000 0.974 397 S HN 0.805 nan 8.310 nan 0.000 0.544 398 G N 1.651 110.389 108.800 -0.104 0.000 2.757 398 G HA2 -0.158 3.782 3.960 -0.034 0.000 0.638 398 G HA3 -0.158 3.782 3.960 -0.034 0.000 0.638 398 G C -0.818 173.974 174.900 -0.181 0.000 1.344 398 G CA -1.034 43.978 45.100 -0.146 0.000 0.855 398 G HN 0.297 nan 8.290 nan 0.000 0.537 399 L N 0.226 121.312 121.223 -0.230 0.000 2.416 399 L HA 0.580 4.900 4.340 -0.034 0.000 0.272 399 L C 1.158 177.945 176.870 -0.140 0.000 1.161 399 L CA -0.049 54.641 54.840 -0.251 0.000 0.845 399 L CB 0.721 42.557 42.059 -0.371 0.000 1.119 399 L HN 0.609 nan 8.230 nan 0.000 0.464 400 R N 2.970 123.407 120.500 -0.106 0.000 2.807 400 R HA 0.612 4.932 4.340 -0.034 0.000 0.276 400 R C -1.075 175.204 176.300 -0.034 0.000 0.979 400 R CA -0.709 55.359 56.100 -0.053 0.000 0.928 400 R CB 2.308 32.588 30.300 -0.034 0.000 1.191 400 R HN 0.478 nan 8.270 nan 0.000 0.471 401 I N 3.780 124.340 120.570 -0.016 0.000 2.307 401 I HA 0.242 4.392 4.170 -0.034 0.000 0.287 401 I C -0.137 175.979 176.117 -0.002 0.000 1.054 401 I CA -0.387 60.914 61.300 0.002 0.000 1.218 401 I CB 0.805 38.812 38.000 0.012 0.000 1.398 401 I HN 0.297 nan 8.210 nan 0.000 0.475 402 M N 6.966 126.567 119.600 0.002 0.000 2.283 402 M HA 0.343 4.803 4.480 -0.034 0.000 0.314 402 M C -1.494 174.768 176.300 -0.064 0.000 1.153 402 M CA -2.447 52.837 55.300 -0.026 0.000 1.084 402 M CB 0.001 32.599 32.600 -0.002 0.000 1.468 402 M HN 0.083 nan 8.290 nan 0.000 0.474 403 P HA -0.117 nan 4.420 nan 0.000 0.216 403 P C 0.817 177.885 177.300 -0.386 0.000 1.150 403 P CA 1.510 64.446 63.100 -0.273 0.000 0.837 403 P CB 0.098 31.582 31.700 -0.359 0.000 0.786 404 H N -1.570 117.406 119.070 -0.155 0.000 2.520 404 H HA 0.230 4.765 4.556 -0.034 0.000 0.284 404 H C 0.685 176.049 175.328 0.059 0.000 1.037 404 H CA 0.062 56.089 56.048 -0.034 0.000 1.168 404 H CB 0.039 29.804 29.762 0.005 0.000 1.497 404 H HN 0.182 nan 8.280 nan 0.000 0.547 405 S N 0.116 115.887 115.700 0.118 0.000 2.593 405 S HA 0.551 5.001 4.470 -0.034 0.000 0.269 405 S C 0.844 175.529 174.600 0.143 0.000 1.334 405 S CA 0.141 58.421 58.200 0.134 0.000 1.015 405 S CB 2.311 65.579 63.200 0.113 0.000 0.912 405 S HN 0.435 nan 8.310 nan 0.000 0.541 406 G N -0.751 108.145 108.800 0.160 0.000 2.340 406 G HA2 0.703 4.643 3.960 -0.034 0.000 0.299 406 G HA3 0.703 4.643 3.960 -0.034 0.000 0.299 406 G C -0.397 174.591 174.900 0.148 0.000 1.291 406 G CA -0.071 45.141 45.100 0.188 0.000 0.841 406 G HN 1.880 nan 8.290 nan 0.000 0.500 407 G N -1.598 107.305 108.800 0.172 0.000 2.345 407 G HA2 0.345 4.285 3.960 -0.034 0.000 0.285 407 G HA3 0.345 4.285 3.960 -0.034 0.000 0.285 407 G C 0.225 175.272 174.900 0.245 0.000 1.297 407 G CA 0.087 45.236 45.100 0.081 0.000 0.875 407 G HN 0.726 nan 8.290 nan 0.000 0.506 408 R N -0.986 119.671 120.500 0.262 0.000 2.237 408 R HA 0.118 4.438 4.340 -0.034 0.000 0.219 408 R C 1.206 177.756 176.300 0.417 0.000 1.080 408 R CA 1.350 57.639 56.100 0.315 0.000 0.995 408 R CB -0.030 30.476 30.300 0.344 0.000 0.875 408 R HN 0.222 nan 8.270 nan 0.000 0.462 409 V N -0.337 119.867 119.914 0.484 0.000 3.070 409 V HA 0.320 4.420 4.120 -0.034 0.000 0.345 409 V C 0.740 177.012 176.094 0.295 0.000 1.403 409 V CA 0.167 62.654 62.300 0.312 0.000 1.155 409 V CB 0.100 32.003 31.823 0.134 0.000 1.140 409 V HN 0.584 nan 8.190 nan 0.000 0.505 410 G N 1.485 110.493 108.800 0.346 0.000 2.525 410 G HA2 -0.295 3.644 3.960 -0.034 0.000 0.248 410 G HA3 -0.295 3.644 3.960 -0.034 0.000 0.248 410 G C 0.041 175.130 174.900 0.316 0.000 1.238 410 G CA 0.201 45.477 45.100 0.294 0.000 0.926 410 G HN 0.448 nan 8.290 nan 0.000 0.574 411 K N 1.291 121.872 120.400 0.302 0.000 2.319 411 K HA 0.553 4.853 4.320 -0.034 0.000 0.237 411 K C 0.594 177.316 176.600 0.204 0.000 1.113 411 K CA 0.463 56.885 56.287 0.225 0.000 1.072 411 K CB -0.450 32.144 32.500 0.155 0.000 1.734 411 K HN 1.157 nan 8.250 nan 0.000 0.429 412 G N 1.798 110.588 108.800 -0.018 0.000 2.846 412 G HA2 0.383 4.323 3.960 -0.034 0.000 0.299 412 G HA3 0.383 4.323 3.960 -0.034 0.000 0.299 412 G C -1.230 173.526 174.900 -0.240 0.000 1.242 412 G CA -0.837 44.111 45.100 -0.253 0.000 0.800 412 G HN 0.286 nan 8.290 nan 0.000 0.538 413 I N 0.819 121.208 120.570 -0.302 0.000 2.331 413 I HA 0.323 4.473 4.170 -0.034 0.000 0.292 413 I C -1.030 174.879 176.117 -0.348 0.000 0.998 413 I CA -0.553 60.606 61.300 -0.235 0.000 1.267 413 I CB 1.200 39.085 38.000 -0.192 0.000 1.386 413 I HN 0.268 nan 8.210 nan 0.000 0.476 414 Y N 6.118 126.235 120.300 -0.304 0.000 2.327 414 Y HA 0.510 5.039 4.550 -0.035 0.000 0.336 414 Y C -0.342 175.365 175.900 -0.322 0.000 1.035 414 Y CA -0.062 57.919 58.100 -0.199 0.000 1.165 414 Y CB 0.766 39.115 38.460 -0.184 0.000 1.181 414 Y HN 0.315 nan 8.280 nan 0.000 0.494 415 F N 1.024 121.105 119.950 0.219 0.000 2.603 415 F HA 0.832 5.341 4.527 -0.030 0.000 0.317 415 F C -0.278 175.662 175.800 0.234 0.000 1.066 415 F CA -1.205 56.926 58.000 0.218 0.000 0.941 415 F CB 1.821 40.888 39.000 0.113 0.000 1.291 415 F HN 0.429 nan 8.300 nan 0.000 0.472 416 A N 0.044 123.121 122.820 0.429 0.000 2.435 416 A HA 0.577 4.877 4.320 -0.034 0.000 0.304 416 A C 0.168 177.938 177.584 0.310 0.000 1.064 416 A CA -0.232 52.025 52.037 0.367 0.000 0.727 416 A CB 1.290 20.477 19.000 0.312 0.000 1.284 416 A HN 0.841 nan 8.150 nan 0.000 0.415 417 S N 0.461 116.304 115.700 0.238 0.000 2.527 417 S HA 0.058 4.508 4.470 -0.034 0.000 0.222 417 S C 0.192 175.065 174.600 0.456 0.000 0.985 417 S CA 0.543 58.923 58.200 0.301 0.000 0.921 417 S CB -0.166 63.149 63.200 0.192 0.000 0.772 417 S HN 0.695 nan 8.310 nan 0.000 0.529 418 E N 2.286 122.680 120.200 0.325 0.000 2.092 418 E HA 0.263 4.593 4.350 -0.034 0.000 0.271 418 E C 0.351 176.929 176.600 -0.036 0.000 0.919 418 E CA -0.485 56.017 56.400 0.170 0.000 0.760 418 E CB 0.762 30.540 29.700 0.131 0.000 1.106 418 E HN 0.178 nan 8.360 nan 0.000 0.408 419 N N 2.603 121.041 118.700 -0.436 0.000 2.069 419 N HA -0.250 4.470 4.740 -0.034 0.000 0.196 419 N C 1.605 176.851 175.510 -0.440 0.000 1.024 419 N CA 2.270 54.738 53.050 -0.969 0.000 0.869 419 N CB 0.090 37.810 38.487 -1.277 0.000 1.035 419 N HN 0.453 nan 8.380 nan 0.000 0.434 420 S N 0.087 115.639 115.700 -0.247 0.000 2.400 420 S HA -0.175 4.275 4.470 -0.034 0.000 0.232 420 S C 1.935 176.499 174.600 -0.060 0.000 1.025 420 S CA 1.365 59.484 58.200 -0.136 0.000 0.993 420 S CB -0.285 62.869 63.200 -0.077 0.000 0.808 420 S HN 0.288 nan 8.310 nan 0.000 0.478 421 K N 1.781 122.183 120.400 0.004 0.000 2.001 421 K HA 0.110 4.410 4.320 -0.034 0.000 0.208 421 K C 2.285 179.005 176.600 0.200 0.000 1.048 421 K CA 1.910 58.266 56.287 0.116 0.000 0.932 421 K CB -1.025 31.577 32.500 0.171 0.000 0.715 421 K HN 0.342 nan 8.250 nan 0.000 0.437 422 S N 0.229 116.007 115.700 0.130 0.000 2.402 422 S HA -0.052 4.398 4.470 -0.034 0.000 0.229 422 S C 1.895 176.563 174.600 0.114 0.000 1.021 422 S CA 0.935 59.233 58.200 0.164 0.000 0.974 422 S CB -0.395 62.886 63.200 0.135 0.000 0.800 422 S HN 0.514 nan 8.310 nan 0.000 0.484 423 A N 1.425 124.223 122.820 -0.036 0.000 1.972 423 A HA 0.058 4.358 4.320 -0.034 0.000 0.219 423 A C 2.288 179.834 177.584 -0.064 0.000 1.169 423 A CA 1.572 53.562 52.037 -0.079 0.000 0.635 423 A CB -1.286 17.623 19.000 -0.152 0.000 0.810 423 A HN 0.518 nan 8.150 nan 0.000 0.446 424 G N -1.812 106.936 108.800 -0.087 0.000 2.479 424 G HA2 -0.190 3.750 3.960 -0.034 0.000 0.220 424 G HA3 -0.190 3.750 3.960 -0.034 0.000 0.220 424 G C 1.137 175.782 174.900 -0.424 0.000 1.115 424 G CA 1.219 46.156 45.100 -0.272 0.000 0.757 424 G HN 0.665 nan 8.290 nan 0.000 0.560 425 Y N -0.484 119.780 120.300 -0.059 0.000 2.467 425 Y HA 0.359 4.889 4.550 -0.034 0.000 0.250 425 Y C 0.819 176.695 175.900 -0.040 0.000 1.155 425 Y CA -0.796 57.268 58.100 -0.060 0.000 1.249 425 Y CB 0.574 38.974 38.460 -0.099 0.000 1.146 425 Y HN -0.117 nan 8.280 nan 0.000 0.524 426 V N 3.716 123.678 119.914 0.079 0.000 2.555 426 V HA 0.051 4.151 4.120 -0.034 0.000 0.286 426 V C 0.090 176.220 176.094 0.060 0.000 1.044 426 V CA -0.311 62.031 62.300 0.069 0.000 1.026 426 V CB 0.691 32.537 31.823 0.039 0.000 0.981 426 V HN 0.082 nan 8.190 nan 0.000 0.480 427 I N 4.972 125.590 120.570 0.080 0.000 2.390 427 I HA 0.490 4.640 4.170 -0.034 0.000 0.283 427 I C 0.755 176.917 176.117 0.075 0.000 1.016 427 I CA 0.039 61.389 61.300 0.085 0.000 1.151 427 I CB 0.674 38.711 38.000 0.063 0.000 1.293 427 I HN 0.666 nan 8.210 nan 0.000 0.458 428 G N 6.750 115.627 108.800 0.129 0.000 2.531 428 G HA2 0.764 4.704 3.960 -0.034 0.000 0.281 428 G HA3 0.764 4.704 3.960 -0.034 0.000 0.281 428 G C -0.312 174.346 174.900 -0.403 0.000 1.382 428 G CA -0.524 44.491 45.100 -0.141 0.000 1.045 428 G HN 0.368 nan 8.290 nan 0.000 0.533 429 M N -0.684 118.526 119.600 -0.650 0.000 2.470 429 M HA 0.354 4.814 4.480 -0.034 0.000 0.285 429 M C -1.028 174.982 176.300 -0.483 0.000 1.213 429 M CA -0.779 54.266 55.300 -0.425 0.000 0.901 429 M CB 2.430 34.902 32.600 -0.213 0.000 1.718 429 M HN 0.361 nan 8.290 nan 0.000 0.469 430 K N 0.959 121.195 120.400 -0.274 0.000 2.349 430 K HA 0.320 4.620 4.320 -0.034 0.000 0.288 430 K C -0.726 175.804 176.600 -0.116 0.000 1.058 430 K CA 0.109 56.304 56.287 -0.153 0.000 0.953 430 K CB 0.638 33.107 32.500 -0.051 0.000 0.997 430 K HN 0.630 nan 8.250 nan 0.000 0.477 431 C N 4.222 123.461 119.300 -0.100 0.000 2.346 431 C HA 0.683 5.123 4.460 -0.034 0.000 0.326 431 C C 1.130 176.101 174.990 -0.031 0.000 1.224 431 C CA 0.517 59.502 59.018 -0.056 0.000 1.408 431 C CB -0.793 26.919 27.740 -0.047 0.000 2.089 431 C HN 1.099 nan 8.230 nan 0.000 0.456 432 G N 4.663 113.447 108.800 -0.026 0.000 2.660 432 G HA2 -0.192 3.748 3.960 -0.034 0.000 0.321 432 G HA3 -0.192 3.748 3.960 -0.034 0.000 0.321 432 G C 1.080 175.933 174.900 -0.079 0.000 1.246 432 G CA 0.563 45.643 45.100 -0.034 0.000 1.000 432 G HN 2.031 nan 8.290 nan 0.000 0.550 433 A N -0.120 122.607 122.820 -0.155 0.000 2.307 433 A HA 0.537 4.837 4.320 -0.034 0.000 0.218 433 A C 0.802 178.176 177.584 -0.351 0.000 1.228 433 A CA 1.204 53.088 52.037 -0.255 0.000 0.857 433 A CB -0.164 18.645 19.000 -0.318 0.000 0.897 433 A HN 0.721 nan 8.150 nan 0.000 0.495 434 H N -2.174 116.824 119.070 -0.120 0.000 2.621 434 H HA 0.480 5.017 4.556 -0.031 0.000 0.360 434 H C -0.897 174.321 175.328 -0.184 0.000 1.163 434 H CA -0.599 55.319 56.048 -0.216 0.000 1.194 434 H CB 1.233 30.699 29.762 -0.494 0.000 1.649 434 H HN 0.434 nan 8.280 nan 0.000 0.532 435 H N 1.833 120.843 119.070 -0.100 0.000 2.641 435 H HA 0.391 4.926 4.556 -0.035 0.000 0.295 435 H C -1.193 174.019 175.328 -0.194 0.000 1.070 435 H CA -0.641 55.335 56.048 -0.121 0.000 1.257 435 H CB 0.275 29.989 29.762 -0.080 0.000 1.393 435 H HN 0.221 nan 8.280 nan 0.000 0.464 436 V N 4.980 124.704 119.914 -0.316 0.000 2.481 436 V HA 0.627 4.727 4.120 -0.034 0.000 0.286 436 V C 0.801 176.707 176.094 -0.312 0.000 1.042 436 V CA 0.028 62.170 62.300 -0.262 0.000 0.928 436 V CB 1.385 33.069 31.823 -0.232 0.000 0.986 436 V HN 0.956 nan 8.190 nan 0.000 0.462 437 G N 2.771 111.370 108.800 -0.334 0.000 2.672 437 G HA2 0.698 4.638 3.960 -0.034 0.000 0.292 437 G HA3 0.698 4.638 3.960 -0.034 0.000 0.292 437 G C -2.210 172.379 174.900 -0.518 0.000 1.375 437 G CA -0.471 44.429 45.100 -0.333 0.000 0.890 437 G HN 0.384 nan 8.290 nan 0.000 0.476 438 Y N -0.459 119.851 120.300 0.016 0.000 2.462 438 Y HA 0.773 5.301 4.550 -0.037 0.000 0.346 438 Y C 0.189 176.056 175.900 -0.055 0.000 0.976 438 Y CA -0.866 57.212 58.100 -0.037 0.000 1.044 438 Y CB 2.863 41.257 38.460 -0.110 0.000 1.230 438 Y HN 0.510 nan 8.280 nan 0.000 0.455 439 M N 3.056 122.699 119.600 0.071 0.000 2.324 439 M HA 0.523 4.983 4.480 -0.034 0.000 0.288 439 M C -1.956 174.389 176.300 0.075 0.000 1.097 439 M CA -0.296 55.082 55.300 0.130 0.000 0.928 439 M CB 1.630 34.338 32.600 0.180 0.000 1.648 439 M HN 0.525 nan 8.290 nan 0.000 0.460 440 F N 3.648 123.818 119.950 0.366 0.000 2.399 440 F HA 0.626 5.130 4.527 -0.039 0.000 0.328 440 F C -0.542 175.442 175.800 0.306 0.000 1.084 440 F CA -0.476 57.716 58.000 0.321 0.000 1.053 440 F CB 1.052 40.214 39.000 0.271 0.000 1.209 440 F HN 0.329 nan 8.300 nan 0.000 0.502 441 L N 1.884 123.335 121.223 0.379 0.000 2.313 441 L HA 0.657 4.977 4.340 -0.034 0.000 0.283 441 L C 0.170 177.151 176.870 0.185 0.000 1.013 441 L CA -0.541 54.380 54.840 0.137 0.000 0.816 441 L CB 1.573 43.596 42.059 -0.060 0.000 1.236 441 L HN 0.749 nan 8.230 nan 0.000 0.419 442 G N 1.427 110.301 108.800 0.125 0.000 2.416 442 G HA2 0.390 4.330 3.960 -0.034 0.000 0.329 442 G HA3 0.390 4.330 3.960 -0.034 0.000 0.329 442 G C -1.059 173.740 174.900 -0.168 0.000 1.173 442 G CA -0.370 44.730 45.100 -0.001 0.000 0.929 442 G HN 0.601 nan 8.290 nan 0.000 0.475 443 E N 1.387 121.461 120.200 -0.209 0.000 2.180 443 E HA 0.355 4.685 4.350 -0.034 0.000 0.283 443 E C -0.750 175.727 176.600 -0.205 0.000 1.061 443 E CA -0.400 55.891 56.400 -0.181 0.000 0.861 443 E CB 0.909 30.526 29.700 -0.138 0.000 1.056 443 E HN 0.117 nan 8.360 nan 0.000 0.407 444 V N 4.015 123.795 119.914 -0.224 0.000 2.357 444 V HA 0.374 4.474 4.120 -0.034 0.000 0.284 444 V C 0.174 176.227 176.094 -0.069 0.000 1.018 444 V CA -0.811 61.340 62.300 -0.248 0.000 0.841 444 V CB 1.257 32.733 31.823 -0.578 0.000 0.991 444 V HN 0.800 nan 8.190 nan 0.000 0.437 445 A N 5.588 128.424 122.820 0.028 0.000 2.797 445 A HA 0.450 4.750 4.320 -0.034 0.000 0.296 445 A C 0.975 178.527 177.584 -0.053 0.000 1.580 445 A CA -0.128 51.891 52.037 -0.029 0.000 1.277 445 A CB -0.327 18.606 19.000 -0.112 0.000 1.101 445 A HN 0.920 nan 8.150 nan 0.000 0.562 446 L N 2.476 123.691 121.223 -0.013 0.000 2.395 446 L HA 0.082 4.402 4.340 -0.034 0.000 0.218 446 L C 2.124 179.026 176.870 0.053 0.000 1.130 446 L CA 0.620 55.481 54.840 0.036 0.000 0.826 446 L CB -0.897 41.220 42.059 0.096 0.000 0.941 446 L HN 0.929 nan 8.230 nan 0.000 0.451 447 G N 0.797 109.613 108.800 0.027 0.000 2.684 447 G HA2 -0.402 3.538 3.960 -0.034 0.000 0.332 447 G HA3 -0.402 3.538 3.960 -0.034 0.000 0.332 447 G C 0.375 175.317 174.900 0.069 0.000 1.306 447 G CA 0.289 45.409 45.100 0.033 0.000 1.002 447 G HN 0.360 nan 8.290 nan 0.000 0.545 448 R N 1.991 122.538 120.500 0.080 0.000 2.216 448 R HA 0.329 4.649 4.340 -0.034 0.000 0.332 448 R C -0.112 176.362 176.300 0.290 0.000 1.056 448 R CA -0.001 56.174 56.100 0.124 0.000 0.901 448 R CB 0.118 30.421 30.300 0.006 0.000 1.039 448 R HN 0.620 nan 8.270 nan 0.000 0.456 449 E N 2.457 122.811 120.200 0.255 0.000 2.249 449 E HA 0.051 4.380 4.350 -0.034 0.000 0.280 449 E C -0.927 175.732 176.600 0.097 0.000 1.016 449 E CA -0.479 56.045 56.400 0.207 0.000 0.830 449 E CB 1.232 31.052 29.700 0.201 0.000 1.081 449 E HN 0.455 nan 8.360 nan 0.000 0.395 450 H N 2.378 121.329 119.070 -0.197 0.000 2.551 450 H HA 0.211 4.746 4.556 -0.034 0.000 0.321 450 H C -1.136 174.074 175.328 -0.197 0.000 1.028 450 H CA -0.471 55.213 56.048 -0.606 0.000 1.215 450 H CB 0.332 29.488 29.762 -1.010 0.000 1.414 450 H HN 0.503 nan 8.280 nan 0.000 0.480 451 H N 5.977 124.666 119.070 -0.634 0.000 2.527 451 H HA 0.289 4.824 4.556 -0.034 0.000 0.321 451 H C 0.398 175.364 175.328 -0.603 0.000 1.087 451 H CA -0.675 55.060 56.048 -0.522 0.000 1.337 451 H CB 1.350 30.952 29.762 -0.267 0.000 1.440 451 H HN 0.602 nan 8.280 nan 0.000 0.490 452 I N 0.500 120.869 120.570 -0.335 0.000 2.863 452 I HA 0.374 4.524 4.170 -0.034 0.000 0.311 452 I C 0.057 176.125 176.117 -0.082 0.000 1.026 452 I CA -1.136 60.054 61.300 -0.182 0.000 1.077 452 I CB 2.088 40.023 38.000 -0.108 0.000 1.262 452 I HN 0.601 nan 8.210 nan 0.000 0.461 453 N N 0.523 119.278 118.700 0.091 0.000 2.143 453 N HA 0.193 4.913 4.740 -0.034 0.000 0.229 453 N C -0.712 174.974 175.510 0.292 0.000 1.294 453 N CA -0.284 52.897 53.050 0.219 0.000 0.883 453 N CB 0.794 39.455 38.487 0.290 0.000 1.148 453 N HN 0.706 nan 8.380 nan 0.000 0.511 454 T N 0.003 114.723 114.554 0.277 0.000 2.906 454 T HA 0.334 4.664 4.350 -0.034 0.000 0.295 454 T C -1.254 173.652 174.700 0.344 0.000 1.061 454 T CA -0.616 61.633 62.100 0.249 0.000 1.000 454 T CB 1.811 70.764 68.868 0.142 0.000 1.103 454 T HN -0.071 nan 8.240 nan 0.000 0.486 455 D N 2.064 122.599 120.400 0.225 0.000 2.449 455 D HA 0.162 4.782 4.640 -0.034 0.000 0.236 455 D C 0.262 176.680 176.300 0.197 0.000 1.149 455 D CA 0.598 54.745 54.000 0.246 0.000 0.878 455 D CB 0.296 41.133 40.800 0.061 0.000 1.198 455 D HN 0.565 nan 8.370 nan 0.000 0.446 456 N N 1.222 120.050 118.700 0.212 0.000 2.732 456 N HA 0.168 4.888 4.740 -0.034 0.000 0.247 456 N C -2.390 173.213 175.510 0.155 0.000 1.305 456 N CA -1.282 51.856 53.050 0.147 0.000 0.762 456 N CB 1.161 39.721 38.487 0.121 0.000 1.361 456 N HN 0.000 nan 8.380 nan 0.000 0.545 457 P HA -0.058 nan 4.420 nan 0.000 0.230 457 P C 1.123 178.500 177.300 0.127 0.000 1.158 457 P CA 0.698 63.888 63.100 0.150 0.000 0.769 457 P CB 0.236 32.006 31.700 0.118 0.000 0.807 458 S N -1.680 114.075 115.700 0.093 0.000 2.527 458 S HA 0.033 4.483 4.470 -0.034 0.000 0.222 458 S C 0.813 175.438 174.600 0.043 0.000 0.985 458 S CA -0.084 58.154 58.200 0.063 0.000 0.921 458 S CB -0.954 62.270 63.200 0.041 0.000 0.772 458 S HN -0.106 nan 8.310 nan 0.000 0.529 459 L N 2.503 123.756 121.223 0.050 0.000 2.601 459 L HA 0.203 4.523 4.340 -0.034 0.000 0.277 459 L C 1.068 177.913 176.870 -0.041 0.000 1.219 459 L CA 0.965 55.783 54.840 -0.037 0.000 0.915 459 L CB 0.183 42.233 42.059 -0.015 0.000 1.160 459 L HN 0.285 nan 8.230 nan 0.000 0.494 460 K N 0.904 121.204 120.400 -0.166 0.000 2.402 460 K HA 0.242 4.542 4.320 -0.034 0.000 0.204 460 K C -0.212 176.232 176.600 -0.260 0.000 1.056 460 K CA 0.171 56.406 56.287 -0.088 0.000 1.069 460 K CB 0.596 33.078 32.500 -0.029 0.000 0.888 460 K HN 0.758 nan 8.250 nan 0.000 0.546 461 S N -0.453 114.816 115.700 -0.718 0.000 2.627 461 S HA 0.394 4.844 4.470 -0.034 0.000 0.268 461 S C -3.188 170.943 174.600 -0.782 0.000 1.130 461 S CA -1.377 56.386 58.200 -0.729 0.000 0.819 461 S CB 1.466 64.533 63.200 -0.221 0.000 1.100 461 S HN -0.252 nan 8.310 nan 0.000 0.465 462 P HA 0.502 nan 4.420 nan 0.000 0.275 462 P C -2.689 174.507 177.300 -0.174 0.000 1.266 462 P CA -1.177 61.798 63.100 -0.209 0.000 0.793 462 P CB -0.811 30.924 31.700 0.057 0.000 1.074 463 P HA 0.136 nan 4.420 nan 0.000 0.272 463 P C -1.936 175.435 177.300 0.119 0.000 1.230 463 P CA -1.192 61.837 63.100 -0.118 0.000 0.788 463 P CB -0.861 30.640 31.700 -0.332 0.000 0.949 464 P HA -0.157 nan 4.420 nan 0.000 0.217 464 P C 1.402 178.697 177.300 -0.009 0.000 1.148 464 P CA 1.923 65.036 63.100 0.022 0.000 0.828 464 P CB -0.354 31.344 31.700 -0.004 0.000 0.783 465 G N -2.924 105.842 108.800 -0.057 0.000 2.650 465 G HA2 0.005 3.945 3.960 -0.034 0.000 0.214 465 G HA3 0.005 3.945 3.960 -0.034 0.000 0.214 465 G C 0.150 174.786 174.900 -0.441 0.000 1.136 465 G CA 0.085 44.967 45.100 -0.364 0.000 0.789 465 G HN 0.172 nan 8.290 nan 0.000 0.536 466 F N -0.306 119.622 119.950 -0.037 0.000 2.523 466 F HA 0.442 4.947 4.527 -0.035 0.000 0.329 466 F C 0.637 176.444 175.800 0.011 0.000 1.061 466 F CA -1.240 56.756 58.000 -0.007 0.000 0.967 466 F CB 1.783 40.785 39.000 0.003 0.000 1.218 466 F HN -0.133 nan 8.300 nan 0.000 0.480 467 D N -0.510 120.029 120.400 0.233 0.000 2.423 467 D HA 0.090 4.710 4.640 -0.034 0.000 0.208 467 D C -0.077 176.324 176.300 0.168 0.000 1.068 467 D CA 0.595 54.682 54.000 0.145 0.000 0.860 467 D CB 0.646 41.493 40.800 0.079 0.000 0.992 467 D HN 0.405 nan 8.370 nan 0.000 0.504 468 S N -0.560 115.270 115.700 0.216 0.000 2.596 468 S HA 0.569 5.019 4.470 -0.034 0.000 0.270 468 S C -0.961 173.766 174.600 0.211 0.000 1.155 468 S CA -0.833 57.493 58.200 0.209 0.000 0.827 468 S CB 2.461 65.742 63.200 0.135 0.000 1.130 468 S HN -0.171 nan 8.310 nan 0.000 0.467 469 V N 2.220 122.267 119.914 0.221 0.000 2.409 469 V HA 0.513 4.613 4.120 -0.034 0.000 0.291 469 V C -1.118 174.943 176.094 -0.055 0.000 1.020 469 V CA -0.674 61.707 62.300 0.135 0.000 0.848 469 V CB 1.210 33.188 31.823 0.258 0.000 0.990 469 V HN 0.809 nan 8.190 nan 0.000 0.430 470 I N 4.197 124.662 120.570 -0.174 0.000 2.354 470 I HA 0.486 4.636 4.170 -0.034 0.000 0.286 470 I C 0.698 176.483 176.117 -0.552 0.000 1.007 470 I CA -1.101 59.919 61.300 -0.467 0.000 1.167 470 I CB 1.206 38.806 38.000 -0.667 0.000 1.320 470 I HN 0.676 nan 8.210 nan 0.000 0.458 471 A N 7.623 130.068 122.820 -0.625 0.000 2.457 471 A HA 0.359 4.659 4.320 -0.034 0.000 0.298 471 A C 0.456 177.548 177.584 -0.820 0.000 1.288 471 A CA -0.432 51.073 52.037 -0.886 0.000 0.956 471 A CB -0.157 17.898 19.000 -1.576 0.000 1.135 471 A HN 0.502 nan 8.150 nan 0.000 0.535 472 R N 1.940 121.988 120.500 -0.752 0.000 2.389 472 R HA 0.314 4.634 4.340 -0.034 0.000 0.295 472 R C 0.797 176.873 176.300 -0.374 0.000 1.075 472 R CA 0.295 55.905 56.100 -0.816 0.000 1.005 472 R CB 1.048 30.299 30.300 -1.748 0.000 0.987 472 R HN 0.763 nan 8.270 nan 0.000 0.452 473 G N 0.521 109.202 108.800 -0.198 0.000 2.504 473 G HA2 0.108 4.048 3.960 -0.034 0.000 0.288 473 G HA3 0.108 4.048 3.960 -0.034 0.000 0.288 473 G C 0.753 175.773 174.900 0.201 0.000 1.182 473 G CA -0.467 44.658 45.100 0.040 0.000 0.894 473 G HN 0.769 nan 8.290 nan 0.000 0.521 474 H N -0.770 118.378 119.070 0.129 0.000 2.426 474 H HA -0.104 4.432 4.556 -0.034 0.000 0.298 474 H C 1.426 176.825 175.328 0.119 0.000 1.107 474 H CA 1.287 57.414 56.048 0.133 0.000 1.298 474 H CB 0.223 30.048 29.762 0.104 0.000 1.377 474 H HN 0.537 nan 8.280 nan 0.000 0.519 475 T N -1.732 112.960 114.554 0.230 0.000 2.907 475 T HA 0.561 4.890 4.350 -0.034 0.000 0.290 475 T C -0.889 173.894 174.700 0.138 0.000 1.066 475 T CA -1.107 61.093 62.100 0.165 0.000 1.012 475 T CB 3.458 72.412 68.868 0.143 0.000 1.184 475 T HN 0.090 nan 8.240 nan 0.000 0.522 476 E N 0.468 120.746 120.200 0.131 0.000 2.363 476 E HA 0.511 4.841 4.350 -0.034 0.000 0.281 476 E C -3.157 173.522 176.600 0.131 0.000 0.953 476 E CA -1.968 54.512 56.400 0.135 0.000 0.778 476 E CB 2.104 31.877 29.700 0.121 0.000 1.220 476 E HN 0.397 nan 8.360 nan 0.000 0.431 477 P HA 0.014 nan 4.420 nan 0.000 0.264 477 P C -0.731 176.630 177.300 0.101 0.000 1.193 477 P CA 0.040 63.220 63.100 0.134 0.000 0.763 477 P CB 0.382 32.184 31.700 0.170 0.000 0.810 478 D N 5.930 126.381 120.400 0.085 0.000 2.518 478 D HA -0.066 4.554 4.640 -0.034 0.000 0.270 478 D C -1.344 174.990 176.300 0.056 0.000 1.338 478 D CA -1.240 52.801 54.000 0.068 0.000 0.983 478 D CB 0.208 41.043 40.800 0.058 0.000 1.126 478 D HN 0.184 nan 8.370 nan 0.000 0.543 479 P HA -0.146 nan 4.420 nan 0.000 0.221 479 P C 1.308 178.628 177.300 0.033 0.000 1.145 479 P CA 1.388 64.516 63.100 0.047 0.000 0.795 479 P CB -0.027 31.709 31.700 0.061 0.000 0.775 480 T N -3.827 110.748 114.554 0.035 0.000 2.929 480 T HA -0.136 4.194 4.350 -0.034 0.000 0.271 480 T C 1.534 176.246 174.700 0.020 0.000 1.085 480 T CA 0.984 63.100 62.100 0.027 0.000 1.125 480 T CB -0.644 68.241 68.868 0.029 0.000 0.874 480 T HN 0.070 nan 8.240 nan 0.000 0.494 481 Q N 0.972 120.784 119.800 0.020 0.000 2.319 481 Q HA 0.209 4.529 4.340 -0.034 0.000 0.202 481 Q C -0.330 175.666 176.000 -0.006 0.000 0.896 481 Q CA 0.018 55.828 55.803 0.013 0.000 0.942 481 Q CB -0.001 28.751 28.738 0.024 0.000 1.083 481 Q HN 0.587 nan 8.270 nan 0.000 0.510 482 D N 1.327 121.719 120.400 -0.013 0.000 2.472 482 D HA 0.034 4.654 4.640 -0.034 0.000 0.237 482 D C 0.175 176.448 176.300 -0.046 0.000 1.141 482 D CA 0.754 54.727 54.000 -0.044 0.000 0.875 482 D CB 0.985 41.765 40.800 -0.034 0.000 1.192 482 D HN -0.097 nan 8.370 nan 0.000 0.450 483 T N 0.894 115.404 114.554 -0.074 0.000 2.807 483 T HA 0.506 4.836 4.350 -0.034 0.000 0.277 483 T C -0.869 173.789 174.700 -0.069 0.000 1.006 483 T CA -0.671 61.394 62.100 -0.058 0.000 1.006 483 T CB 0.993 69.829 68.868 -0.053 0.000 1.274 483 T HN 0.278 nan 8.240 nan 0.000 0.569 484 E N 0.287 120.459 120.200 -0.047 0.000 2.336 484 E HA 0.649 4.979 4.350 -0.034 0.000 0.267 484 E C -1.639 174.943 176.600 -0.030 0.000 0.906 484 E CA -0.924 55.451 56.400 -0.041 0.000 0.781 484 E CB 2.327 32.014 29.700 -0.022 0.000 1.261 484 E HN 0.207 nan 8.360 nan 0.000 0.436 485 L N 1.438 122.649 121.223 -0.020 0.000 2.436 485 L HA 0.237 4.557 4.340 -0.034 0.000 0.268 485 L C -0.861 176.022 176.870 0.022 0.000 0.974 485 L CA -0.367 54.476 54.840 0.005 0.000 0.826 485 L CB 2.003 44.068 42.059 0.010 0.000 1.291 485 L HN 0.540 nan 8.230 nan 0.000 0.406 486 E N 4.545 124.763 120.200 0.030 0.000 2.052 486 E HA 0.388 4.718 4.350 -0.034 0.000 0.283 486 E C -1.408 175.220 176.600 0.048 0.000 1.071 486 E CA -0.170 56.251 56.400 0.034 0.000 0.851 486 E CB 0.396 30.113 29.700 0.029 0.000 1.066 486 E HN 0.509 nan 8.360 nan 0.000 0.396 487 L N 5.016 126.271 121.223 0.053 0.000 2.298 487 L HA 0.274 4.594 4.340 -0.034 0.000 0.284 487 L C -0.478 176.430 176.870 0.064 0.000 1.013 487 L CA -0.841 54.033 54.840 0.056 0.000 0.824 487 L CB 1.409 43.501 42.059 0.055 0.000 1.221 487 L HN 0.618 nan 8.230 nan 0.000 0.418 488 D N 3.424 123.854 120.400 0.051 0.000 2.686 488 D HA -0.201 4.419 4.640 -0.034 0.000 0.235 488 D C 1.206 177.534 176.300 0.047 0.000 1.160 488 D CA 1.488 55.520 54.000 0.053 0.000 0.645 488 D CB -0.804 40.041 40.800 0.075 0.000 1.039 488 D HN 1.094 nan 8.370 nan 0.000 0.423 489 G N -0.969 107.853 108.800 0.038 0.000 2.184 489 G HA2 -0.342 3.598 3.960 -0.034 0.000 0.264 489 G HA3 -0.342 3.598 3.960 -0.034 0.000 0.264 489 G C 0.143 175.058 174.900 0.025 0.000 0.975 489 G CA 0.519 45.635 45.100 0.027 0.000 0.642 489 G HN 0.471 nan 8.290 nan 0.000 0.536 490 Q N -0.045 119.776 119.800 0.035 0.000 2.309 490 Q HA 0.424 4.744 4.340 -0.034 0.000 0.264 490 Q C -0.199 175.817 176.000 0.027 0.000 1.008 490 Q CA -0.727 55.093 55.803 0.028 0.000 0.853 490 Q CB 1.408 30.169 28.738 0.038 0.000 1.314 490 Q HN 0.313 nan 8.270 nan 0.000 0.448 491 Q N 1.463 121.272 119.800 0.015 0.000 2.286 491 Q HA 0.270 4.590 4.340 -0.034 0.000 0.267 491 Q C -0.676 175.329 176.000 0.008 0.000 1.028 491 Q CA 0.026 55.835 55.803 0.009 0.000 0.901 491 Q CB 0.923 29.662 28.738 0.002 0.000 1.183 491 Q HN 0.297 nan 8.270 nan 0.000 0.392 492 V N 3.229 123.145 119.914 0.003 0.000 2.443 492 V HA 0.243 4.343 4.120 -0.034 0.000 0.293 492 V C -0.207 175.859 176.094 -0.047 0.000 1.021 492 V CA -0.942 61.352 62.300 -0.010 0.000 0.848 492 V CB 1.982 33.810 31.823 0.009 0.000 0.998 492 V HN 0.572 nan 8.190 nan 0.000 0.424 493 V N 7.187 127.061 119.914 -0.067 0.000 2.530 493 V HA 0.559 4.658 4.120 -0.034 0.000 0.282 493 V C -0.311 175.672 176.094 -0.184 0.000 1.048 493 V CA 0.317 62.559 62.300 -0.098 0.000 0.997 493 V CB 1.610 33.391 31.823 -0.070 0.000 0.987 493 V HN 0.626 nan 8.190 nan 0.000 0.477 494 V N 8.725 128.498 119.914 -0.235 0.000 2.376 494 V HA 0.429 4.529 4.120 -0.034 0.000 0.287 494 V C -2.333 173.484 176.094 -0.461 0.000 1.015 494 V CA -1.796 60.239 62.300 -0.442 0.000 0.834 494 V CB 1.510 33.110 31.823 -0.372 0.000 1.001 494 V HN 0.860 nan 8.190 nan 0.000 0.428 495 P HA 0.201 nan 4.420 nan 0.000 0.268 495 P C -0.069 177.069 177.300 -0.271 0.000 1.205 495 P CA 0.012 62.916 63.100 -0.328 0.000 0.771 495 P CB 0.642 32.235 31.700 -0.178 0.000 0.858 496 Q N 0.454 120.213 119.800 -0.068 0.000 2.140 496 Q HA 0.229 4.549 4.340 -0.034 0.000 0.227 496 Q C 0.785 176.826 176.000 0.068 0.000 0.798 496 Q CA 0.050 55.864 55.803 0.018 0.000 0.987 496 Q CB 1.199 29.934 28.738 -0.006 0.000 1.161 496 Q HN 0.558 nan 8.270 nan 0.000 0.480 497 G N 0.618 109.461 108.800 0.071 0.000 2.437 497 G HA2 0.430 4.369 3.960 -0.034 0.000 0.319 497 G HA3 0.430 4.369 3.960 -0.034 0.000 0.319 497 G C -0.367 174.593 174.900 0.100 0.000 1.158 497 G CA -0.271 44.874 45.100 0.075 0.000 0.899 497 G HN -0.019 nan 8.290 nan 0.000 0.502 498 Q N 0.387 120.237 119.800 0.083 0.000 2.454 498 Q HA 0.163 4.483 4.340 -0.034 0.000 0.247 498 Q C -2.078 173.976 176.000 0.089 0.000 1.028 498 Q CA -1.111 54.742 55.803 0.084 0.000 0.910 498 Q CB 0.772 29.548 28.738 0.064 0.000 1.276 498 Q HN 0.252 nan 8.270 nan 0.000 0.489 499 P HA -0.068 nan 4.420 nan 0.000 0.264 499 P C -1.192 176.159 177.300 0.085 0.000 1.193 499 P CA 0.205 63.364 63.100 0.098 0.000 0.763 499 P CB 0.445 32.201 31.700 0.094 0.000 0.810 500 V N 1.352 121.320 119.914 0.090 0.000 3.001 500 V HA 0.756 4.856 4.120 -0.034 0.000 0.314 500 V C -2.738 173.412 176.094 0.092 0.000 1.099 500 V CA -3.300 59.048 62.300 0.080 0.000 0.989 500 V CB 1.687 33.552 31.823 0.070 0.000 1.040 500 V HN 0.220 nan 8.190 nan 0.000 0.434 501 P HA 0.296 nan 4.420 nan 0.000 0.269 501 P C -0.668 176.689 177.300 0.094 0.000 1.209 501 P CA -0.148 63.004 63.100 0.087 0.000 0.776 501 P CB 0.414 32.147 31.700 0.055 0.000 0.876 502 C N 5.656 125.031 119.300 0.125 0.000 2.242 502 C HA 0.223 4.663 4.460 -0.034 0.000 0.317 502 C C -0.840 174.204 174.990 0.090 0.000 1.087 502 C CA -1.215 57.890 59.018 0.145 0.000 1.535 502 C CB 0.282 28.185 27.740 0.272 0.000 1.893 502 C HN 0.572 nan 8.230 nan 0.000 0.426 503 P HA -0.203 nan 4.420 nan 0.000 0.218 503 P C 1.310 178.558 177.300 -0.086 0.000 1.154 503 P CA 1.666 64.751 63.100 -0.026 0.000 0.872 503 P CB 0.265 31.947 31.700 -0.030 0.000 0.790 504 E N -1.658 118.434 120.200 -0.181 0.000 2.409 504 E HA -0.067 4.263 4.350 -0.034 0.000 0.198 504 E C 0.911 177.126 176.600 -0.642 0.000 1.024 504 E CA 0.768 56.900 56.400 -0.446 0.000 0.861 504 E CB -0.429 28.873 29.700 -0.662 0.000 0.788 504 E HN 0.427 nan 8.360 nan 0.000 0.521 505 F N -0.104 119.863 119.950 0.029 0.000 2.764 505 F HA 0.115 4.622 4.527 -0.033 0.000 0.310 505 F C 1.804 177.642 175.800 0.064 0.000 1.124 505 F CA -0.167 57.869 58.000 0.060 0.000 1.252 505 F CB 0.052 39.092 39.000 0.067 0.000 1.010 505 F HN -0.130 nan 8.300 nan 0.000 0.518 506 S N -0.593 115.137 115.700 0.050 0.000 2.419 506 S HA -0.161 4.289 4.470 -0.034 0.000 0.233 506 S C 1.629 176.087 174.600 -0.236 0.000 1.016 506 S CA 1.365 59.468 58.200 -0.162 0.000 0.974 506 S CB -0.628 62.489 63.200 -0.138 0.000 0.786 506 S HN 0.308 nan 8.310 nan 0.000 0.492 507 S N 0.627 116.326 115.700 -0.001 0.000 2.575 507 S HA 0.364 4.814 4.470 -0.034 0.000 0.237 507 S C 0.425 175.153 174.600 0.214 0.000 0.975 507 S CA -0.222 58.023 58.200 0.074 0.000 0.960 507 S CB -0.085 63.141 63.200 0.044 0.000 0.822 507 S HN 0.450 nan 8.310 nan 0.000 0.472 508 S N 2.396 118.302 115.700 0.343 0.000 2.573 508 S HA 0.130 4.580 4.470 -0.034 0.000 0.277 508 S C 1.517 176.300 174.600 0.304 0.000 1.346 508 S CA 0.374 58.794 58.200 0.367 0.000 1.034 508 S CB 0.553 64.008 63.200 0.425 0.000 0.879 508 S HN 0.594 nan 8.310 nan 0.000 0.528 509 T N 1.830 116.494 114.554 0.183 0.000 3.163 509 T HA 0.171 4.501 4.350 -0.034 0.000 0.260 509 T C 0.055 174.581 174.700 -0.290 0.000 1.156 509 T CA 0.370 62.434 62.100 -0.060 0.000 1.072 509 T CB -0.730 68.031 68.868 -0.179 0.000 0.937 509 T HN 0.427 nan 8.240 nan 0.000 0.528 510 F N 1.249 121.162 119.950 -0.062 0.000 2.427 510 F HA 0.505 5.013 4.527 -0.032 0.000 0.348 510 F C 1.397 177.006 175.800 -0.318 0.000 1.125 510 F CA -1.029 56.896 58.000 -0.124 0.000 0.989 510 F CB 1.891 40.850 39.000 -0.068 0.000 1.165 510 F HN -0.087 nan 8.300 nan 0.000 0.442 511 S N 1.380 116.928 115.700 -0.253 0.000 2.368 511 S HA -0.085 4.365 4.470 -0.034 0.000 0.224 511 S C 0.474 175.031 174.600 -0.071 0.000 1.029 511 S CA 0.970 58.939 58.200 -0.385 0.000 0.988 511 S CB -0.109 62.975 63.200 -0.194 0.000 0.838 511 S HN 0.623 nan 8.310 nan 0.000 0.462 512 Q N 0.392 120.223 119.800 0.052 0.000 2.387 512 Q HA 0.476 4.796 4.340 -0.034 0.000 0.273 512 Q C -1.018 175.054 176.000 0.121 0.000 1.089 512 Q CA -0.431 55.435 55.803 0.106 0.000 0.824 512 Q CB 1.939 30.751 28.738 0.123 0.000 1.367 512 Q HN 0.060 nan 8.270 nan 0.000 0.443 513 S N 1.626 117.376 115.700 0.084 0.000 2.549 513 S HA 0.075 4.525 4.470 -0.034 0.000 0.283 513 S C -0.598 174.049 174.600 0.077 0.000 1.320 513 S CA -0.150 58.031 58.200 -0.032 0.000 1.058 513 S CB 0.253 63.410 63.200 -0.072 0.000 0.882 513 S HN 0.341 nan 8.310 nan 0.000 0.498 514 E N 1.998 122.136 120.200 -0.104 0.000 2.145 514 E HA 0.253 4.582 4.350 -0.034 0.000 0.270 514 E C -1.463 175.101 176.600 -0.059 0.000 0.906 514 E CA -0.444 55.986 56.400 0.049 0.000 0.761 514 E CB 1.074 30.819 29.700 0.075 0.000 1.116 514 E HN 0.510 nan 8.360 nan 0.000 0.408 515 Y N 2.342 122.652 120.300 0.017 0.000 2.326 515 Y HA 0.254 4.791 4.550 -0.023 0.000 0.337 515 Y C -0.067 175.820 175.900 -0.021 0.000 1.023 515 Y CA -0.646 57.456 58.100 0.002 0.000 1.143 515 Y CB 0.795 39.294 38.460 0.065 0.000 1.183 515 Y HN 0.296 nan 8.280 nan 0.000 0.485 516 L N 6.073 127.273 121.223 -0.038 0.000 2.356 516 L HA 0.550 4.870 4.340 -0.034 0.000 0.277 516 L C -0.270 176.444 176.870 -0.260 0.000 0.996 516 L CA -0.792 53.869 54.840 -0.298 0.000 0.822 516 L CB 1.514 43.264 42.059 -0.515 0.000 1.256 516 L HN 0.635 nan 8.230 nan 0.000 0.413 517 I N -0.489 119.898 120.570 -0.306 0.000 2.693 517 I HA 0.443 4.593 4.170 -0.034 0.000 0.303 517 I C -0.797 175.037 176.117 -0.471 0.000 1.025 517 I CA -0.701 60.465 61.300 -0.223 0.000 1.086 517 I CB 2.038 40.013 38.000 -0.041 0.000 1.268 517 I HN 0.431 nan 8.210 nan 0.000 0.440 518 Y N 2.184 122.485 120.300 0.002 0.000 2.682 518 Y HA 0.276 4.807 4.550 -0.032 0.000 0.251 518 Y C -0.069 175.838 175.900 0.012 0.000 1.172 518 Y CA -0.455 57.644 58.100 -0.002 0.000 1.186 518 Y CB 0.541 38.998 38.460 -0.006 0.000 1.216 518 Y HN 0.596 nan 8.280 nan 0.000 0.540 519 Q N -1.409 118.448 119.800 0.094 0.000 2.284 519 Q HA 0.340 4.660 4.340 -0.034 0.000 0.269 519 Q C -0.354 175.681 176.000 0.060 0.000 1.026 519 Q CA -0.663 55.190 55.803 0.083 0.000 0.831 519 Q CB 1.724 30.529 28.738 0.112 0.000 1.322 519 Q HN 0.255 nan 8.270 nan 0.000 0.419 520 E N 1.015 121.250 120.200 0.058 0.000 2.160 520 E HA -0.211 4.119 4.350 -0.034 0.000 0.195 520 E C 1.524 178.177 176.600 0.087 0.000 0.991 520 E CA 1.911 58.340 56.400 0.047 0.000 0.810 520 E CB 0.126 29.842 29.700 0.027 0.000 0.742 520 E HN 0.816 nan 8.360 nan 0.000 0.466 521 S N 0.729 116.519 115.700 0.151 0.000 2.442 521 S HA -0.200 4.250 4.470 -0.034 0.000 0.236 521 S C 1.747 176.531 174.600 0.308 0.000 1.007 521 S CA 0.809 59.173 58.200 0.274 0.000 0.965 521 S CB -0.125 63.308 63.200 0.389 0.000 0.773 521 S HN 0.247 nan 8.310 nan 0.000 0.504 522 Q N 0.609 120.431 119.800 0.037 0.000 2.482 522 Q HA 0.135 4.455 4.340 -0.034 0.000 0.209 522 Q C 0.478 176.553 176.000 0.125 0.000 0.961 522 Q CA 0.403 56.122 55.803 -0.140 0.000 0.945 522 Q CB -0.152 28.422 28.738 -0.273 0.000 1.012 522 Q HN 0.903 nan 8.270 nan 0.000 0.515 523 C N -1.532 117.845 119.300 0.128 0.000 2.994 523 C HA 0.866 5.306 4.460 -0.034 0.000 0.304 523 C C -0.986 173.836 174.990 -0.280 0.000 1.273 523 C CA -1.402 57.585 59.018 -0.050 0.000 1.537 523 C CB 2.098 29.804 27.740 -0.057 0.000 2.001 523 C HN 0.218 nan 8.230 nan 0.000 0.471 524 R N 1.648 121.799 120.500 -0.582 0.000 2.515 524 R HA 0.676 4.996 4.340 -0.034 0.000 0.291 524 R C -1.385 174.678 176.300 -0.394 0.000 1.046 524 R CA -0.643 55.046 56.100 -0.685 0.000 0.914 524 R CB 0.533 29.898 30.300 -1.559 0.000 1.191 524 R HN 0.962 nan 8.270 nan 0.000 0.435 525 L N 5.258 126.329 121.223 -0.253 0.000 2.499 525 L HA 0.193 4.513 4.340 -0.034 0.000 0.273 525 L C 0.990 177.760 176.870 -0.167 0.000 1.195 525 L CA -0.093 54.661 54.840 -0.143 0.000 0.882 525 L CB 0.508 42.502 42.059 -0.108 0.000 1.133 525 L HN 0.665 nan 8.230 nan 0.000 0.483 526 R N 2.295 122.709 120.500 -0.144 0.000 2.320 526 R HA 0.246 4.566 4.340 -0.034 0.000 0.193 526 R C -0.652 175.269 176.300 -0.632 0.000 0.885 526 R CA 0.463 56.328 56.100 -0.391 0.000 1.085 526 R CB 0.434 30.517 30.300 -0.362 0.000 1.253 526 R HN 0.465 nan 8.270 nan 0.000 0.636 527 Y N -0.331 120.047 120.300 0.130 0.000 2.504 527 Y HA 0.467 5.003 4.550 -0.023 0.000 0.344 527 Y C -0.829 175.207 175.900 0.226 0.000 1.023 527 Y CA -1.132 57.065 58.100 0.162 0.000 1.020 527 Y CB 2.031 40.542 38.460 0.084 0.000 1.282 527 Y HN -0.204 nan 8.280 nan 0.000 0.454 528 L N 3.722 125.175 121.223 0.383 0.000 2.322 528 L HA 0.695 5.014 4.340 -0.034 0.000 0.281 528 L C -1.703 175.410 176.870 0.404 0.000 1.014 528 L CA -0.632 54.329 54.840 0.201 0.000 0.815 528 L CB 1.040 43.129 42.059 0.049 0.000 1.247 528 L HN 0.520 nan 8.230 nan 0.000 0.421 529 L N 4.168 125.568 121.223 0.294 0.000 2.329 529 L HA 0.521 4.840 4.340 -0.034 0.000 0.279 529 L C -0.126 176.979 176.870 0.391 0.000 1.014 529 L CA -0.195 54.836 54.840 0.319 0.000 0.814 529 L CB 1.688 43.881 42.059 0.224 0.000 1.257 529 L HN 0.584 nan 8.230 nan 0.000 0.424 530 E N 2.411 122.874 120.200 0.438 0.000 2.174 530 E HA 0.601 4.930 4.350 -0.034 0.000 0.282 530 E C -1.233 175.368 176.600 0.001 0.000 0.992 530 E CA -0.613 55.945 56.400 0.263 0.000 0.803 530 E CB 1.313 31.305 29.700 0.487 0.000 1.090 530 E HN 0.466 nan 8.360 nan 0.000 0.396 531 V N 1.210 121.081 119.914 -0.072 0.000 2.876 531 V HA 0.536 4.636 4.120 -0.034 0.000 0.312 531 V C -0.673 175.448 176.094 0.044 0.000 1.085 531 V CA -0.804 61.450 62.300 -0.076 0.000 0.945 531 V CB 1.593 33.368 31.823 -0.081 0.000 1.017 531 V HN 0.771 nan 8.190 nan 0.000 0.428 532 H N 0.000 118.979 119.070 -0.152 0.000 2.539 532 H HA 0.000 4.537 4.556 -0.031 0.000 0.296 532 H CA 0.000 55.972 56.048 -0.126 0.000 1.023 532 H CB 0.000 29.617 29.762 -0.242 0.000 1.292 532 H HN 0.000 nan 8.280 nan 0.000 0.496