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 2uzd_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.060 176.094 -0.057 0.000 1.182 175 V CA 0.000 62.227 62.300 -0.122 0.000 1.235 175 V CB 0.000 31.696 31.823 -0.212 0.000 1.184 176 P HA 0.492 nan 4.420 nan 0.000 0.276 176 P C 0.497 177.817 177.300 0.033 0.000 1.252 176 P CA -0.429 62.701 63.100 0.050 0.000 0.802 176 P CB 0.829 32.598 31.700 0.115 0.000 1.035 177 D N -0.818 119.570 120.400 -0.019 0.000 2.182 177 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 177 D C 0.406 176.473 176.300 -0.389 0.000 0.986 177 D CA 1.589 55.445 54.000 -0.239 0.000 0.847 177 D CB -0.057 40.535 40.800 -0.347 0.000 0.942 177 D HN 0.448 nan 8.370 nan 0.000 0.467 178 Y N -1.001 119.347 120.300 0.081 0.000 2.706 178 Y HA 0.122 4.672 4.550 -0.000 0.000 0.255 178 Y C 1.576 177.543 175.900 0.111 0.000 1.163 178 Y CA -0.578 57.568 58.100 0.076 0.000 1.174 178 Y CB -0.161 38.322 38.460 0.038 0.000 1.200 178 Y HN 0.068 nan 8.280 nan 0.000 0.544 179 H N 1.047 120.196 119.070 0.131 0.000 2.265 179 H HA -0.206 4.350 4.556 -0.000 0.000 0.293 179 H C 1.374 176.789 175.328 0.144 0.000 1.089 179 H CA 2.542 58.663 56.048 0.121 0.000 1.244 179 H CB 0.376 30.190 29.762 0.088 0.000 1.355 179 H HN 0.321 nan 8.280 nan 0.000 0.485 180 E N 0.503 120.828 120.200 0.207 0.000 2.051 180 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 180 E C 2.136 178.828 176.600 0.152 0.000 0.991 180 E CA 1.278 57.769 56.400 0.153 0.000 0.799 180 E CB -0.335 29.463 29.700 0.163 0.000 0.748 180 E HN 0.513 nan 8.360 nan 0.000 0.449 181 D N -0.220 120.279 120.400 0.165 0.000 2.092 181 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 181 D C 2.114 178.506 176.300 0.153 0.000 0.994 181 D CA 0.968 55.066 54.000 0.163 0.000 0.828 181 D CB -0.289 40.636 40.800 0.208 0.000 0.963 181 D HN 0.199 nan 8.370 nan 0.000 0.450 182 I N 0.279 120.933 120.570 0.140 0.000 2.208 182 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 182 I C 2.394 178.567 176.117 0.094 0.000 1.097 182 I CA 1.210 62.581 61.300 0.118 0.000 1.363 182 I CB -0.262 37.780 38.000 0.071 0.000 1.051 182 I HN 0.091 nan 8.210 nan 0.000 0.413 183 H N 0.471 119.513 119.070 -0.047 0.000 2.353 183 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 183 H C 2.233 177.597 175.328 0.060 0.000 1.090 183 H CA 2.235 58.249 56.048 -0.056 0.000 1.327 183 H CB -0.105 29.600 29.762 -0.096 0.000 1.383 183 H HN 0.129 nan 8.280 nan 0.000 0.508 184 T N -0.330 114.291 114.554 0.112 0.000 2.788 184 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 184 T C 1.513 176.248 174.700 0.058 0.000 1.044 184 T CA 1.471 63.616 62.100 0.075 0.000 1.139 184 T CB -0.571 68.374 68.868 0.129 0.000 0.867 184 T HN 0.466 nan 8.240 nan 0.000 0.454 185 Y N 1.460 121.741 120.300 -0.033 0.000 2.263 185 Y HA 0.102 4.652 4.550 -0.000 0.000 0.292 185 Y C 1.862 177.732 175.900 -0.051 0.000 1.130 185 Y CA 0.743 58.824 58.100 -0.032 0.000 1.179 185 Y CB -0.448 37.995 38.460 -0.027 0.000 0.998 185 Y HN 0.132 nan 8.280 nan 0.000 0.532 186 L N -0.303 120.783 121.223 -0.227 0.000 2.141 186 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 186 L C 2.485 179.300 176.870 -0.092 0.000 1.094 186 L CA 0.854 55.503 54.840 -0.319 0.000 0.763 186 L CB -0.446 41.305 42.059 -0.513 0.000 0.908 186 L HN 0.088 nan 8.230 nan 0.000 0.437 187 R N 0.412 120.893 120.500 -0.033 0.000 2.148 187 R HA -0.135 4.205 4.340 -0.000 0.000 0.227 187 R C 1.935 178.212 176.300 -0.038 0.000 1.103 187 R CA 1.052 57.161 56.100 0.015 0.000 0.983 187 R CB -0.306 29.952 30.300 -0.069 0.000 0.874 187 R HN 0.524 nan 8.270 nan 0.000 0.451 188 E N -0.313 119.829 120.200 -0.098 0.000 2.152 188 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 188 E C 1.687 178.201 176.600 -0.143 0.000 0.983 188 E CA 0.812 57.155 56.400 -0.095 0.000 0.818 188 E CB 0.014 29.675 29.700 -0.065 0.000 0.758 188 E HN 0.015 nan 8.360 nan 0.000 0.467 189 M N 0.723 120.161 119.600 -0.270 0.000 2.334 189 M HA -0.080 4.400 4.480 -0.000 0.000 0.266 189 M C 1.874 178.109 176.300 -0.108 0.000 1.082 189 M CA 1.200 56.349 55.300 -0.253 0.000 1.141 189 M CB 0.065 32.393 32.600 -0.453 0.000 1.380 189 M HN 0.082 nan 8.290 nan 0.000 0.440 190 E N -1.023 119.149 120.200 -0.045 0.000 2.265 190 E HA -0.117 4.233 4.350 -0.000 0.000 0.196 190 E C 1.347 177.954 176.600 0.012 0.000 0.996 190 E CA 1.400 57.816 56.400 0.027 0.000 0.832 190 E CB -0.372 29.399 29.700 0.119 0.000 0.756 190 E HN 0.331 nan 8.360 nan 0.000 0.491 191 V N 0.906 120.817 119.914 -0.005 0.000 2.788 191 V HA -0.079 4.041 4.120 -0.000 0.000 0.251 191 V C 1.987 178.077 176.094 -0.008 0.000 1.068 191 V CA 1.526 63.825 62.300 -0.001 0.000 1.090 191 V CB -0.254 31.568 31.823 -0.001 0.000 0.710 191 V HN 0.182 nan 8.190 nan 0.000 0.467 192 K N -0.948 119.440 120.400 -0.021 0.000 2.361 192 K HA 0.068 4.388 4.320 -0.000 0.000 0.196 192 K C 1.335 177.926 176.600 -0.014 0.000 1.039 192 K CA 0.530 56.806 56.287 -0.019 0.000 1.001 192 K CB 0.005 32.489 32.500 -0.026 0.000 0.795 192 K HN 0.341 nan 8.250 nan 0.000 0.495 193 C N 2.009 121.303 119.300 -0.011 0.000 2.435 193 C HA 0.221 4.681 4.460 -0.000 0.000 0.326 193 C C 0.179 175.177 174.990 0.014 0.000 1.328 193 C CA -0.581 58.438 59.018 0.001 0.000 1.741 193 C CB -1.144 26.598 27.740 0.002 0.000 1.998 193 C HN 0.175 nan 8.230 nan 0.000 0.585 194 K N 2.821 123.226 120.400 0.009 0.000 2.227 194 K HA 0.300 4.620 4.320 -0.000 0.000 0.280 194 K C -2.279 174.326 176.600 0.009 0.000 1.041 194 K CA -0.849 55.447 56.287 0.016 0.000 0.905 194 K CB 1.087 33.595 32.500 0.014 0.000 1.068 194 K HN 0.215 nan 8.250 nan 0.000 0.470 195 P HA 0.073 nan 4.420 nan 0.000 0.275 195 P C -1.063 176.271 177.300 0.057 0.000 1.227 195 P CA -0.427 62.680 63.100 0.011 0.000 0.781 195 P CB 0.540 32.263 31.700 0.039 0.000 0.906 196 K N 1.597 122.029 120.400 0.052 0.000 2.412 196 K HA 0.108 4.427 4.320 -0.000 0.000 0.281 196 K C 1.330 178.015 176.600 0.142 0.000 1.027 196 K CA -0.653 55.678 56.287 0.073 0.000 0.989 196 K CB 0.215 32.743 32.500 0.047 0.000 0.935 196 K HN 0.195 nan 8.250 nan 0.000 0.475 197 V N 1.484 121.436 119.914 0.063 0.000 2.252 197 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 197 V C 1.660 177.746 176.094 -0.013 0.000 1.056 197 V CA 1.862 64.174 62.300 0.019 0.000 1.022 197 V CB -1.098 30.698 31.823 -0.045 0.000 0.641 197 V HN 0.959 nan 8.190 nan 0.000 0.445 198 G N -0.626 108.168 108.800 -0.009 0.000 3.496 198 G HA2 0.135 4.095 3.960 -0.000 0.000 0.273 198 G HA3 0.135 4.095 3.960 -0.000 0.000 0.273 198 G C 0.874 175.760 174.900 -0.023 0.000 1.279 198 G CA 0.306 45.376 45.100 -0.050 0.000 1.041 198 G HN 0.806 nan 8.290 nan 0.000 0.539 199 Y N -0.612 119.673 120.300 -0.026 0.000 2.224 199 Y HA -0.082 4.468 4.550 -0.000 0.000 0.289 199 Y C 2.244 178.134 175.900 -0.016 0.000 1.146 199 Y CA 1.375 59.462 58.100 -0.022 0.000 1.182 199 Y CB -0.300 38.148 38.460 -0.019 0.000 0.983 199 Y HN 0.209 nan 8.280 nan 0.000 0.524 200 M N 1.205 120.505 119.600 -0.499 0.000 2.358 200 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 200 M C 1.783 178.013 176.300 -0.117 0.000 1.064 200 M CA 1.488 56.587 55.300 -0.335 0.000 1.093 200 M CB -0.490 31.849 32.600 -0.434 0.000 1.401 200 M HN 0.259 nan 8.290 nan 0.000 0.440 201 K N -0.637 119.706 120.400 -0.095 0.000 2.209 201 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 201 K C 1.293 177.882 176.600 -0.017 0.000 1.048 201 K CA 1.023 57.280 56.287 -0.051 0.000 0.940 201 K CB -0.007 32.464 32.500 -0.049 0.000 0.729 201 K HN 0.354 nan 8.250 nan 0.000 0.451 202 K N 0.419 120.825 120.400 0.009 0.000 2.387 202 K HA 0.076 4.396 4.320 -0.000 0.000 0.198 202 K C -0.069 176.552 176.600 0.035 0.000 1.022 202 K CA -0.026 56.274 56.287 0.022 0.000 1.128 202 K CB 0.655 33.172 32.500 0.028 0.000 0.853 202 K HN -0.014 nan 8.250 nan 0.000 0.523 203 Q N 1.446 121.272 119.800 0.044 0.000 2.377 203 Q HA 0.098 4.438 4.340 -0.000 0.000 0.249 203 Q C -1.762 174.255 176.000 0.029 0.000 1.005 203 Q CA -1.650 54.186 55.803 0.055 0.000 0.912 203 Q CB 1.250 30.042 28.738 0.090 0.000 1.223 203 Q HN 0.091 nan 8.270 nan 0.000 0.459 204 P HA -0.164 nan 4.420 nan 0.000 0.218 204 P C 0.392 177.701 177.300 0.014 0.000 1.148 204 P CA 1.379 64.487 63.100 0.014 0.000 0.822 204 P CB 0.658 32.366 31.700 0.013 0.000 0.784 205 D N -0.969 119.445 120.400 0.022 0.000 2.504 205 D HA 0.089 4.729 4.640 -0.000 0.000 0.276 205 D C 1.014 177.329 176.300 0.024 0.000 1.073 205 D CA -0.159 53.854 54.000 0.021 0.000 0.905 205 D CB 0.179 40.994 40.800 0.025 0.000 1.350 205 D HN 0.122 nan 8.370 nan 0.000 0.496 206 I N -0.118 120.474 120.570 0.036 0.000 2.797 206 I HA 0.574 4.744 4.170 -0.000 0.000 0.310 206 I C -0.036 176.096 176.117 0.024 0.000 0.990 206 I CA -0.545 60.779 61.300 0.040 0.000 1.228 206 I CB 1.729 39.770 38.000 0.068 0.000 1.406 206 I HN -0.069 nan 8.210 nan 0.000 0.534 207 T N -0.704 113.860 114.554 0.016 0.000 2.865 207 T HA 0.363 4.713 4.350 -0.000 0.000 0.294 207 T C 0.502 175.195 174.700 -0.012 0.000 1.119 207 T CA -0.855 61.239 62.100 -0.009 0.000 1.007 207 T CB 1.321 70.183 68.868 -0.010 0.000 1.225 207 T HN 0.596 nan 8.240 nan 0.000 0.515 208 N N 1.128 119.805 118.700 -0.038 0.000 2.104 208 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 208 N C 2.216 177.734 175.510 0.013 0.000 1.024 208 N CA 1.935 54.967 53.050 -0.030 0.000 0.853 208 N CB -0.596 37.862 38.487 -0.050 0.000 1.008 208 N HN 0.804 nan 8.380 nan 0.000 0.424 209 S N 0.353 116.059 115.700 0.009 0.000 2.399 209 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 209 S C 2.049 176.671 174.600 0.038 0.000 1.022 209 S CA 0.723 58.936 58.200 0.022 0.000 0.983 209 S CB -0.186 63.014 63.200 -0.001 0.000 0.803 209 S HN 0.206 nan 8.310 nan 0.000 0.480 210 M N 1.036 120.655 119.600 0.032 0.000 2.059 210 M HA -0.070 4.410 4.480 -0.000 0.000 0.259 210 M C 2.720 179.059 176.300 0.066 0.000 1.072 210 M CA 1.873 57.198 55.300 0.042 0.000 1.117 210 M CB -0.529 32.092 32.600 0.036 0.000 1.320 210 M HN 0.391 nan 8.290 nan 0.000 0.408 211 R N 0.639 121.183 120.500 0.074 0.000 2.133 211 R HA -0.233 4.107 4.340 -0.000 0.000 0.245 211 R C 2.127 178.489 176.300 0.104 0.000 1.137 211 R CA 2.202 58.361 56.100 0.098 0.000 0.947 211 R CB -0.481 29.879 30.300 0.099 0.000 0.865 211 R HN 0.407 nan 8.270 nan 0.000 0.437 212 A N 0.928 123.807 122.820 0.097 0.000 1.917 212 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 212 A C 2.214 179.876 177.584 0.131 0.000 1.182 212 A CA 1.898 54.008 52.037 0.121 0.000 0.633 212 A CB -0.600 18.489 19.000 0.148 0.000 0.819 212 A HN 0.440 nan 8.150 nan 0.000 0.448 213 I N -1.088 119.550 120.570 0.113 0.000 2.226 213 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 213 I C 2.430 178.644 176.117 0.162 0.000 1.100 213 I CA 1.270 62.640 61.300 0.118 0.000 1.374 213 I CB -0.287 37.755 38.000 0.070 0.000 1.057 213 I HN 0.438 nan 8.210 nan 0.000 0.413 214 L N 0.463 121.777 121.223 0.152 0.000 1.970 214 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 214 L C 2.456 179.493 176.870 0.278 0.000 1.071 214 L CA 1.895 56.867 54.840 0.220 0.000 0.751 214 L CB -0.529 41.632 42.059 0.169 0.000 0.889 214 L HN -0.020 nan 8.230 nan 0.000 0.432 215 V N 0.016 120.036 119.914 0.177 0.000 2.287 215 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 215 V C 2.355 178.520 176.094 0.117 0.000 1.053 215 V CA 2.079 64.451 62.300 0.121 0.000 1.027 215 V CB -0.939 30.922 31.823 0.064 0.000 0.646 215 V HN 0.610 nan 8.190 nan 0.000 0.447 216 D N -1.161 119.322 120.400 0.138 0.000 2.133 216 D HA -0.297 4.343 4.640 -0.000 0.000 0.192 216 D C 1.842 178.250 176.300 0.180 0.000 1.001 216 D CA 2.008 56.091 54.000 0.138 0.000 0.844 216 D CB -0.249 40.644 40.800 0.155 0.000 0.944 216 D HN 0.565 nan 8.370 nan 0.000 0.447 217 W N 0.874 122.208 121.300 0.057 0.000 2.335 217 W HA -0.108 4.552 4.660 -0.000 0.000 0.311 217 W C 1.844 178.407 176.519 0.074 0.000 1.213 217 W CA 1.244 58.629 57.345 0.066 0.000 1.274 217 W CB -0.550 28.951 29.460 0.068 0.000 1.148 217 W HN 0.048 nan 8.180 nan 0.000 0.498 218 L N -0.106 121.105 121.223 -0.020 0.000 2.127 218 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 218 L C 2.229 178.990 176.870 -0.182 0.000 1.089 218 L CA 1.238 55.943 54.840 -0.226 0.000 0.757 218 L CB -1.161 40.879 42.059 -0.033 0.000 0.899 218 L HN -0.099 nan 8.230 nan 0.000 0.434 219 V N -0.192 119.674 119.914 -0.080 0.000 2.237 219 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 219 V C 2.324 178.379 176.094 -0.064 0.000 1.046 219 V CA 1.877 64.149 62.300 -0.047 0.000 1.007 219 V CB -0.520 31.305 31.823 0.004 0.000 0.638 219 V HN 0.434 nan 8.190 nan 0.000 0.445 220 E N -0.172 119.987 120.200 -0.068 0.000 2.136 220 E HA -0.246 4.104 4.350 -0.000 0.000 0.202 220 E C 2.167 178.697 176.600 -0.117 0.000 1.019 220 E CA 1.911 58.273 56.400 -0.064 0.000 0.819 220 E CB -0.268 29.425 29.700 -0.010 0.000 0.739 220 E HN 0.462 nan 8.360 nan 0.000 0.458 221 V N 0.181 119.932 119.914 -0.271 0.000 2.358 221 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 221 V C 2.271 178.348 176.094 -0.029 0.000 1.047 221 V CA 1.859 64.027 62.300 -0.221 0.000 1.035 221 V CB -0.807 30.694 31.823 -0.536 0.000 0.658 221 V HN 0.429 nan 8.190 nan 0.000 0.452 222 G N -0.382 108.389 108.800 -0.049 0.000 2.418 222 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 222 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 222 G C 1.472 176.400 174.900 0.047 0.000 1.158 222 G CA 0.664 45.778 45.100 0.022 0.000 0.771 222 G HN 0.471 nan 8.290 nan 0.000 0.545 223 E N 0.641 120.852 120.200 0.017 0.000 2.023 223 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 223 E C 2.332 178.926 176.600 -0.011 0.000 1.003 223 E CA 1.489 57.896 56.400 0.012 0.000 0.809 223 E CB -0.491 29.211 29.700 0.003 0.000 0.755 223 E HN 0.604 nan 8.360 nan 0.000 0.449 224 E N 0.264 120.445 120.200 -0.032 0.000 2.114 224 E HA -0.215 4.134 4.350 -0.000 0.000 0.199 224 E C 1.264 177.709 176.600 -0.258 0.000 1.008 224 E CA 1.397 57.713 56.400 -0.139 0.000 0.810 224 E CB -0.349 29.267 29.700 -0.140 0.000 0.739 224 E HN 0.322 nan 8.360 nan 0.000 0.456 225 Y N -0.007 120.257 120.300 -0.059 0.000 2.493 225 Y HA 0.316 4.866 4.550 -0.000 0.000 0.275 225 Y C -0.022 175.863 175.900 -0.024 0.000 1.183 225 Y CA 0.062 58.126 58.100 -0.059 0.000 1.258 225 Y CB 0.260 38.655 38.460 -0.109 0.000 1.108 225 Y HN -0.089 nan 8.280 nan 0.000 0.521 226 K N 0.469 120.913 120.400 0.072 0.000 3.035 226 K HA -0.214 4.106 4.320 -0.000 0.000 0.262 226 K C -0.680 175.974 176.600 0.089 0.000 1.024 226 K CA 0.240 56.563 56.287 0.060 0.000 0.748 226 K CB -1.706 30.814 32.500 0.033 0.000 1.247 226 K HN 0.364 nan 8.250 nan 0.000 0.482 227 L N 0.946 122.232 121.223 0.105 0.000 2.439 227 L HA 0.147 4.487 4.340 -0.000 0.000 0.261 227 L C 1.212 178.143 176.870 0.101 0.000 1.153 227 L CA -0.805 54.099 54.840 0.106 0.000 0.808 227 L CB 0.484 42.607 42.059 0.107 0.000 1.126 227 L HN 0.120 nan 8.230 nan 0.000 0.460 228 Q N 1.335 121.196 119.800 0.103 0.000 2.361 228 Q HA -0.000 4.340 4.340 -0.000 0.000 0.276 228 Q C 0.610 176.690 176.000 0.133 0.000 1.022 228 Q CA 0.011 55.882 55.803 0.114 0.000 0.898 228 Q CB 0.467 29.266 28.738 0.102 0.000 1.246 228 Q HN 0.463 nan 8.270 nan 0.000 0.410 229 N N 1.828 120.630 118.700 0.170 0.000 2.272 229 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 229 N C 1.392 177.063 175.510 0.268 0.000 1.014 229 N CA 0.977 54.157 53.050 0.216 0.000 0.870 229 N CB 0.126 38.781 38.487 0.279 0.000 0.975 229 N HN 0.566 nan 8.380 nan 0.000 0.433 230 E N 0.478 120.793 120.200 0.191 0.000 2.106 230 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 230 E C 1.430 178.112 176.600 0.136 0.000 0.984 230 E CA 1.384 57.876 56.400 0.153 0.000 0.806 230 E CB -0.346 29.413 29.700 0.098 0.000 0.750 230 E HN 0.264 nan 8.360 nan 0.000 0.458 231 T N 1.501 116.125 114.554 0.116 0.000 2.788 231 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 231 T C 1.797 176.508 174.700 0.018 0.000 1.044 231 T CA 1.142 63.290 62.100 0.080 0.000 1.139 231 T CB -0.324 68.603 68.868 0.100 0.000 0.867 231 T HN 0.186 nan 8.240 nan 0.000 0.454 232 L N 0.055 121.295 121.223 0.029 0.000 2.017 232 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 232 L C 2.467 179.260 176.870 -0.127 0.000 1.073 232 L CA 1.942 56.748 54.840 -0.057 0.000 0.745 232 L CB -0.354 41.660 42.059 -0.074 0.000 0.894 232 L HN 0.350 nan 8.230 nan 0.000 0.432 233 H N -0.494 118.535 119.070 -0.067 0.000 2.326 233 H HA -0.153 4.403 4.556 -0.000 0.000 0.301 233 H C 2.286 177.493 175.328 -0.202 0.000 1.081 233 H CA 1.853 57.844 56.048 -0.095 0.000 1.334 233 H CB -0.063 29.665 29.762 -0.056 0.000 1.385 233 H HN 0.239 nan 8.280 nan 0.000 0.504 234 L N -0.126 121.012 121.223 -0.142 0.000 2.013 234 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 234 L C 2.748 179.047 176.870 -0.952 0.000 1.073 234 L CA 1.057 55.576 54.840 -0.535 0.000 0.753 234 L CB -0.565 41.246 42.059 -0.414 0.000 0.890 234 L HN 0.373 nan 8.230 nan 0.000 0.432 235 A N -0.444 122.057 122.820 -0.532 0.000 1.892 235 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 235 A C 2.322 179.763 177.584 -0.238 0.000 1.188 235 A CA 2.163 53.986 52.037 -0.357 0.000 0.631 235 A CB -0.972 17.945 19.000 -0.137 0.000 0.822 235 A HN 0.215 nan 8.150 nan 0.000 0.447 236 V N 1.350 121.159 119.914 -0.176 0.000 2.343 236 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 236 V C 2.560 178.628 176.094 -0.045 0.000 1.051 236 V CA 2.126 64.382 62.300 -0.075 0.000 1.036 236 V CB -1.011 30.770 31.823 -0.071 0.000 0.654 236 V HN 0.794 nan 8.190 nan 0.000 0.451 237 N N -0.060 118.575 118.700 -0.108 0.000 2.069 237 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 237 N C 1.965 177.516 175.510 0.068 0.000 1.031 237 N CA 2.027 55.054 53.050 -0.037 0.000 0.852 237 N CB -0.221 38.221 38.487 -0.075 0.000 1.018 237 N HN 0.502 nan 8.380 nan 0.000 0.423 238 Y N 1.251 121.534 120.300 -0.028 0.000 2.181 238 Y HA -0.037 4.513 4.550 -0.000 0.000 0.288 238 Y C 2.524 178.419 175.900 -0.008 0.000 1.146 238 Y CA 0.265 58.339 58.100 -0.043 0.000 1.164 238 Y CB -0.889 37.519 38.460 -0.086 0.000 0.982 238 Y HN 0.047 nan 8.280 nan 0.000 0.515 239 I N 0.124 120.772 120.570 0.130 0.000 2.179 239 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 239 I C 1.968 178.141 176.117 0.093 0.000 1.088 239 I CA 1.701 63.064 61.300 0.104 0.000 1.357 239 I CB -0.351 37.699 38.000 0.082 0.000 1.051 239 I HN 0.100 nan 8.210 nan 0.000 0.409 240 D N 0.393 120.835 120.400 0.070 0.000 2.178 240 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 240 D C 2.353 178.526 176.300 -0.213 0.000 0.980 240 D CA 1.093 55.090 54.000 -0.005 0.000 0.842 240 D CB -0.154 40.727 40.800 0.137 0.000 0.948 240 D HN 0.305 nan 8.370 nan 0.000 0.472 241 R N -0.672 119.793 120.500 -0.058 0.000 2.075 241 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 241 R C 2.174 178.411 176.300 -0.104 0.000 1.114 241 R CA 0.373 56.425 56.100 -0.080 0.000 0.972 241 R CB -0.320 29.984 30.300 0.006 0.000 0.869 241 R HN 0.118 nan 8.270 nan 0.000 0.437 242 F N 1.303 121.160 119.950 -0.156 0.000 2.102 242 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 242 F C 1.696 177.376 175.800 -0.201 0.000 1.105 242 F CA 1.465 59.374 58.000 -0.152 0.000 1.239 242 F CB -0.039 38.898 39.000 -0.104 0.000 0.991 242 F HN -0.091 nan 8.300 nan 0.000 0.474 243 L N -0.776 120.384 121.223 -0.106 0.000 2.376 243 L HA -0.150 4.190 4.340 -0.000 0.000 0.219 243 L C 2.314 178.843 176.870 -0.569 0.000 1.133 243 L CA 0.777 55.463 54.840 -0.255 0.000 0.816 243 L CB -0.751 41.261 42.059 -0.079 0.000 0.933 243 L HN 0.064 nan 8.230 nan 0.000 0.449 244 S N -0.483 114.777 115.700 -0.733 0.000 2.442 244 S HA -0.115 4.355 4.470 -0.000 0.000 0.236 244 S C 1.880 176.320 174.600 -0.267 0.000 1.007 244 S CA 1.492 59.374 58.200 -0.530 0.000 0.965 244 S CB -0.025 62.956 63.200 -0.365 0.000 0.773 244 S HN 0.649 nan 8.310 nan 0.000 0.504 245 S N -1.167 114.346 115.700 -0.312 0.000 2.733 245 S HA 0.401 4.871 4.470 -0.000 0.000 0.247 245 S C 0.142 174.556 174.600 -0.310 0.000 1.043 245 S CA -0.502 57.543 58.200 -0.260 0.000 1.066 245 S CB 0.280 63.338 63.200 -0.236 0.000 1.045 245 S HN 0.080 nan 8.310 nan 0.000 0.586 246 M N 2.126 121.472 119.600 -0.424 0.000 2.311 246 M HA 0.523 5.003 4.480 -0.000 0.000 0.325 246 M C -0.547 175.645 176.300 -0.180 0.000 1.061 246 M CA -0.378 54.687 55.300 -0.392 0.000 0.957 246 M CB 1.396 33.525 32.600 -0.786 0.000 1.646 246 M HN 0.005 nan 8.290 nan 0.000 0.434 247 S N 1.895 117.541 115.700 -0.090 0.000 2.528 247 S HA 0.570 5.040 4.470 -0.000 0.000 0.277 247 S C -0.312 174.303 174.600 0.025 0.000 1.297 247 S CA -0.462 57.729 58.200 -0.015 0.000 1.052 247 S CB 0.456 63.652 63.200 -0.008 0.000 0.917 247 S HN 0.467 nan 8.310 nan 0.000 0.492 248 V N 5.564 125.516 119.914 0.063 0.000 2.588 248 V HA 0.428 4.548 4.120 -0.000 0.000 0.304 248 V C -0.200 175.938 176.094 0.072 0.000 1.042 248 V CA -0.744 61.611 62.300 0.092 0.000 0.877 248 V CB 1.722 33.634 31.823 0.149 0.000 0.996 248 V HN 0.728 nan 8.190 nan 0.000 0.425 249 L N 4.489 125.749 121.223 0.062 0.000 2.399 249 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 249 L C 1.967 178.869 176.870 0.054 0.000 1.114 249 L CA -0.549 54.322 54.840 0.051 0.000 0.804 249 L CB 1.129 43.214 42.059 0.042 0.000 1.146 249 L HN 0.828 nan 8.230 nan 0.000 0.451 250 R N 1.433 121.958 120.500 0.043 0.000 2.117 250 R HA -0.150 4.190 4.340 -0.000 0.000 0.243 250 R C 1.420 177.746 176.300 0.044 0.000 1.143 250 R CA 1.760 57.883 56.100 0.038 0.000 0.968 250 R CB -0.780 29.533 30.300 0.021 0.000 0.863 250 R HN 0.836 nan 8.270 nan 0.000 0.444 251 G N 0.509 109.339 108.800 0.049 0.000 2.598 251 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.215 251 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.215 251 G C 1.179 176.172 174.900 0.155 0.000 1.131 251 G CA 0.079 45.220 45.100 0.067 0.000 0.785 251 G HN 0.160 nan 8.290 nan 0.000 0.539 252 K N -0.162 120.310 120.400 0.120 0.000 2.355 252 K HA 0.340 4.660 4.320 -0.000 0.000 0.198 252 K C 2.007 178.635 176.600 0.045 0.000 1.039 252 K CA -0.407 55.940 56.287 0.100 0.000 1.075 252 K CB 0.038 32.574 32.500 0.060 0.000 0.870 252 K HN 0.255 nan 8.250 nan 0.000 0.540 253 L N 1.158 122.422 121.223 0.069 0.000 1.989 253 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 253 L C 2.474 179.363 176.870 0.030 0.000 1.071 253 L CA 1.807 56.679 54.840 0.053 0.000 0.749 253 L CB -0.154 41.940 42.059 0.059 0.000 0.890 253 L HN 0.309 nan 8.230 nan 0.000 0.431 254 Q N -0.548 119.284 119.800 0.052 0.000 2.112 254 Q HA -0.296 4.044 4.340 -0.000 0.000 0.206 254 Q C 2.232 178.228 176.000 -0.007 0.000 0.987 254 Q CA 1.996 57.815 55.803 0.027 0.000 0.858 254 Q CB -0.156 28.589 28.738 0.013 0.000 0.905 254 Q HN 0.426 nan 8.270 nan 0.000 0.420 255 L N -0.139 120.925 121.223 -0.265 0.000 2.012 255 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 255 L C 2.188 178.862 176.870 -0.326 0.000 1.073 255 L CA 1.571 56.019 54.840 -0.653 0.000 0.748 255 L CB -0.719 40.706 42.059 -1.057 0.000 0.891 255 L HN 0.119 nan 8.230 nan 0.000 0.431 256 V N 0.049 119.812 119.914 -0.252 0.000 2.287 256 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 256 V C 2.601 178.578 176.094 -0.195 0.000 1.053 256 V CA 1.919 64.031 62.300 -0.313 0.000 1.027 256 V CB -1.730 29.928 31.823 -0.275 0.000 0.646 256 V HN 0.647 nan 8.190 nan 0.000 0.447 257 G N -0.977 107.801 108.800 -0.038 0.000 2.408 257 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 257 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 257 G C 1.686 176.651 174.900 0.108 0.000 1.150 257 G CA 1.421 46.572 45.100 0.086 0.000 0.776 257 G HN 0.472 nan 8.290 nan 0.000 0.542 258 T N 1.349 115.973 114.554 0.116 0.000 2.777 258 T HA 0.094 4.444 4.350 -0.000 0.000 0.266 258 T C 2.749 177.342 174.700 -0.178 0.000 1.040 258 T CA 1.318 63.483 62.100 0.108 0.000 1.141 258 T CB -0.220 68.766 68.868 0.196 0.000 0.868 258 T HN 0.343 nan 8.240 nan 0.000 0.444 259 A N 0.908 123.601 122.820 -0.211 0.000 2.067 259 A HA 0.406 4.726 4.320 -0.000 0.000 0.217 259 A C 2.491 179.939 177.584 -0.226 0.000 1.156 259 A CA 1.348 53.223 52.037 -0.271 0.000 0.683 259 A CB -0.685 18.154 19.000 -0.269 0.000 0.808 259 A HN 0.471 nan 8.150 nan 0.000 0.455 260 A N -0.747 121.983 122.820 -0.151 0.000 1.855 260 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 260 A C 2.096 179.680 177.584 -0.001 0.000 1.191 260 A CA 2.032 54.062 52.037 -0.012 0.000 0.613 260 A CB -0.465 18.542 19.000 0.011 0.000 0.829 260 A HN 0.448 nan 8.150 nan 0.000 0.442 261 M N -0.605 118.947 119.600 -0.079 0.000 2.213 261 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 261 M C 1.809 178.000 176.300 -0.181 0.000 1.062 261 M CA 1.272 56.536 55.300 -0.059 0.000 1.105 261 M CB -0.679 31.941 32.600 0.033 0.000 1.385 261 M HN 0.407 nan 8.290 nan 0.000 0.417 262 L N -0.711 120.182 121.223 -0.550 0.000 2.072 262 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 262 L C 1.874 178.608 176.870 -0.227 0.000 1.079 262 L CA 1.747 56.118 54.840 -0.781 0.000 0.752 262 L CB -0.707 40.716 42.059 -1.060 0.000 0.906 262 L HN 0.349 nan 8.230 nan 0.000 0.436 263 L N -0.391 120.757 121.223 -0.125 0.000 2.217 263 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 263 L C 2.633 179.617 176.870 0.191 0.000 1.107 263 L CA 0.889 55.734 54.840 0.009 0.000 0.783 263 L CB -0.764 41.253 42.059 -0.069 0.000 0.919 263 L HN 0.391 nan 8.230 nan 0.000 0.442 264 A N -0.757 122.203 122.820 0.233 0.000 1.898 264 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 264 A C 2.506 180.228 177.584 0.230 0.000 1.181 264 A CA 1.852 54.048 52.037 0.265 0.000 0.620 264 A CB -0.526 18.515 19.000 0.068 0.000 0.819 264 A HN 0.325 nan 8.150 nan 0.000 0.442 265 S N -0.086 115.714 115.700 0.167 0.000 2.359 265 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 265 S C 1.989 176.686 174.600 0.163 0.000 1.035 265 S CA 1.660 59.966 58.200 0.177 0.000 1.018 265 S CB -0.272 63.072 63.200 0.239 0.000 0.876 265 S HN 0.590 nan 8.310 nan 0.000 0.448 266 K N -0.069 120.421 120.400 0.149 0.000 2.103 266 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 266 K C 1.881 178.570 176.600 0.149 0.000 1.048 266 K CA 1.304 57.668 56.287 0.128 0.000 0.930 266 K CB -0.296 32.267 32.500 0.105 0.000 0.716 266 K HN 0.340 nan 8.250 nan 0.000 0.444 267 F N 1.748 121.739 119.950 0.068 0.000 2.113 267 F HA -0.172 4.355 4.527 -0.000 0.000 0.297 267 F C 2.217 178.051 175.800 0.058 0.000 1.103 267 F CA 1.587 59.630 58.000 0.071 0.000 1.248 267 F CB 0.167 39.236 39.000 0.116 0.000 0.999 267 F HN -0.078 nan 8.300 nan 0.000 0.475 268 E N -0.104 120.203 120.200 0.177 0.000 2.431 268 E HA 0.074 4.424 4.350 -0.000 0.000 0.200 268 E C 0.056 176.667 176.600 0.019 0.000 0.995 268 E CA 0.137 56.592 56.400 0.092 0.000 0.915 268 E CB 0.064 29.915 29.700 0.250 0.000 0.930 268 E HN 0.296 nan 8.360 nan 0.000 0.496 269 E N -0.101 120.117 120.200 0.030 0.000 2.227 269 E HA 0.221 4.571 4.350 -0.000 0.000 0.268 269 E C 1.096 177.650 176.600 -0.076 0.000 0.990 269 E CA -0.442 55.961 56.400 0.006 0.000 0.856 269 E CB 1.443 31.183 29.700 0.066 0.000 1.159 269 E HN 0.074 nan 8.360 nan 0.000 0.401 270 I N 0.211 120.679 120.570 -0.169 0.000 2.333 270 I HA -0.170 4.000 4.170 -0.000 0.000 0.246 270 I C 0.200 176.023 176.117 -0.490 0.000 1.106 270 I CA 1.057 62.114 61.300 -0.406 0.000 1.411 270 I CB 0.124 37.742 38.000 -0.637 0.000 1.082 270 I HN 0.335 nan 8.210 nan 0.000 0.420 271 Y N 2.192 122.514 120.300 0.037 0.000 2.863 271 Y HA 0.369 4.919 4.550 -0.000 0.000 0.348 271 Y C -2.247 173.687 175.900 0.058 0.000 1.028 271 Y CA -3.858 54.267 58.100 0.042 0.000 1.213 271 Y CB -0.416 38.066 38.460 0.036 0.000 1.120 271 Y HN -0.030 nan 8.280 nan 0.000 0.598 272 P HA 0.096 nan 4.420 nan 0.000 0.269 272 P C -2.426 174.972 177.300 0.163 0.000 1.209 272 P CA -1.023 62.182 63.100 0.176 0.000 0.776 272 P CB 0.548 32.351 31.700 0.171 0.000 0.876 273 P HA 0.028 nan 4.420 nan 0.000 0.269 273 P C 0.171 177.514 177.300 0.071 0.000 1.215 273 P CA 0.138 63.210 63.100 -0.047 0.000 0.780 273 P CB 0.591 31.979 31.700 -0.520 0.000 0.898 274 E N 0.408 120.632 120.200 0.040 0.000 2.342 274 E HA 0.120 4.470 4.350 -0.000 0.000 0.257 274 E C 0.702 177.419 176.600 0.196 0.000 1.150 274 E CA -0.909 55.561 56.400 0.117 0.000 0.926 274 E CB 0.350 30.096 29.700 0.077 0.000 1.074 274 E HN 0.029 nan 8.360 nan 0.000 0.449 275 V N 1.225 121.267 119.914 0.213 0.000 2.332 275 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 275 V C 2.432 178.659 176.094 0.222 0.000 1.055 275 V CA 2.590 65.043 62.300 0.255 0.000 1.038 275 V CB -1.159 30.751 31.823 0.145 0.000 0.651 275 V HN 0.866 nan 8.190 nan 0.000 0.450 276 A N -0.645 122.260 122.820 0.142 0.000 1.986 276 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 276 A C 2.170 179.832 177.584 0.131 0.000 1.171 276 A CA 2.134 54.247 52.037 0.127 0.000 0.640 276 A CB -0.489 18.561 19.000 0.084 0.000 0.811 276 A HN 0.651 nan 8.150 nan 0.000 0.451 277 E N -1.770 118.459 120.200 0.049 0.000 2.285 277 E HA -0.042 4.307 4.350 -0.000 0.000 0.194 277 E C 1.317 177.827 176.600 -0.149 0.000 0.997 277 E CA 0.644 57.008 56.400 -0.061 0.000 0.845 277 E CB -0.120 29.438 29.700 -0.238 0.000 0.782 277 E HN 0.732 nan 8.360 nan 0.000 0.491 278 F N -0.437 119.527 119.950 0.023 0.000 2.270 278 F HA -0.114 4.413 4.527 -0.000 0.000 0.295 278 F C 2.108 178.009 175.800 0.168 0.000 1.087 278 F CA 0.425 58.461 58.000 0.060 0.000 1.365 278 F CB -0.285 38.730 39.000 0.025 0.000 1.056 278 F HN -0.113 nan 8.300 nan 0.000 0.506 279 V N -0.514 119.599 119.914 0.331 0.000 2.287 279 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 279 V C 2.116 178.366 176.094 0.259 0.000 1.053 279 V CA 2.089 64.553 62.300 0.274 0.000 1.027 279 V CB -1.028 30.925 31.823 0.217 0.000 0.646 279 V HN 0.404 nan 8.190 nan 0.000 0.447 280 Y N 1.929 122.316 120.300 0.145 0.000 2.128 280 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 280 Y C 2.093 178.095 175.900 0.170 0.000 1.154 280 Y CA 2.193 60.372 58.100 0.131 0.000 1.149 280 Y CB -0.258 38.271 38.460 0.115 0.000 0.976 280 Y HN 0.402 nan 8.280 nan 0.000 0.505 281 I N -1.107 119.584 120.570 0.203 0.000 3.564 281 I HA 0.034 4.204 4.170 -0.000 0.000 0.294 281 I C 1.795 178.124 176.117 0.354 0.000 1.289 281 I CA 1.179 62.611 61.300 0.220 0.000 1.325 281 I CB -1.149 37.065 38.000 0.356 0.000 1.039 281 I HN 0.223 nan 8.210 nan 0.000 0.474 282 T N -3.305 111.414 114.554 0.275 0.000 3.194 282 T HA 0.048 4.398 4.350 -0.000 0.000 0.251 282 T C 0.591 175.265 174.700 -0.043 0.000 1.132 282 T CA 0.109 62.295 62.100 0.144 0.000 1.028 282 T CB -0.619 68.385 68.868 0.227 0.000 0.976 282 T HN 0.372 nan 8.240 nan 0.000 0.535 283 D N 1.954 122.308 120.400 -0.076 0.000 2.911 283 D HA -0.162 4.478 4.640 -0.000 0.000 0.227 283 D C -0.011 176.223 176.300 -0.109 0.000 1.164 283 D CA 1.313 55.226 54.000 -0.145 0.000 0.782 283 D CB -1.595 39.128 40.800 -0.128 0.000 1.094 283 D HN 0.654 nan 8.370 nan 0.000 0.425 284 D N -2.670 117.694 120.400 -0.059 0.000 2.981 284 D HA -0.181 4.459 4.640 -0.000 0.000 0.223 284 D C 1.068 177.306 176.300 -0.103 0.000 1.151 284 D CA 1.313 55.295 54.000 -0.030 0.000 0.827 284 D CB -1.481 39.315 40.800 -0.006 0.000 1.101 284 D HN 0.349 nan 8.370 nan 0.000 0.426 285 T N -0.948 113.470 114.554 -0.227 0.000 2.759 285 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 285 T C 0.698 175.102 174.700 -0.493 0.000 1.042 285 T CA 1.316 63.133 62.100 -0.471 0.000 1.140 285 T CB 0.007 68.396 68.868 -0.799 0.000 0.864 285 T HN 0.274 nan 8.240 nan 0.000 0.455 286 Y N 0.685 120.990 120.300 0.008 0.000 2.562 286 Y HA 0.491 5.041 4.550 -0.000 0.000 0.343 286 Y C 0.681 176.602 175.900 0.035 0.000 1.025 286 Y CA -1.916 56.195 58.100 0.018 0.000 1.082 286 Y CB 0.839 39.312 38.460 0.021 0.000 1.264 286 Y HN -0.101 nan 8.280 nan 0.000 0.478 287 T N -2.364 112.312 114.554 0.204 0.000 2.902 287 T HA 0.242 4.592 4.350 -0.000 0.000 0.280 287 T C 1.104 175.880 174.700 0.125 0.000 0.992 287 T CA -0.873 61.305 62.100 0.131 0.000 1.015 287 T CB 1.512 70.435 68.868 0.091 0.000 1.044 287 T HN 0.795 nan 8.240 nan 0.000 0.520 288 K N 0.517 120.979 120.400 0.104 0.000 2.044 288 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 288 K C 2.216 178.852 176.600 0.060 0.000 1.049 288 K CA 1.260 57.601 56.287 0.089 0.000 0.927 288 K CB -0.172 32.377 32.500 0.082 0.000 0.713 288 K HN 0.507 nan 8.250 nan 0.000 0.443 289 K N 0.998 121.428 120.400 0.051 0.000 2.160 289 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 289 K C 2.026 178.640 176.600 0.023 0.000 1.047 289 K CA 1.743 58.049 56.287 0.032 0.000 0.930 289 K CB -0.038 32.481 32.500 0.031 0.000 0.720 289 K HN 0.421 nan 8.250 nan 0.000 0.450 290 Q N -0.425 119.396 119.800 0.035 0.000 2.033 290 Q HA -0.059 4.281 4.340 -0.000 0.000 0.196 290 Q C 2.129 178.106 176.000 -0.037 0.000 0.970 290 Q CA 1.140 56.949 55.803 0.009 0.000 0.828 290 Q CB 0.052 28.814 28.738 0.040 0.000 0.895 290 Q HN 0.050 nan 8.270 nan 0.000 0.440 291 V N 1.127 121.025 119.914 -0.027 0.000 2.392 291 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 291 V C 2.069 178.124 176.094 -0.065 0.000 1.059 291 V CA 1.288 63.548 62.300 -0.067 0.000 1.051 291 V CB -0.446 31.371 31.823 -0.009 0.000 0.658 291 V HN 0.284 nan 8.190 nan 0.000 0.455 292 L N -0.577 120.631 121.223 -0.025 0.000 2.217 292 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 292 L C 2.488 179.353 176.870 -0.009 0.000 1.107 292 L CA 1.615 56.445 54.840 -0.017 0.000 0.783 292 L CB -0.915 41.144 42.059 0.000 0.000 0.919 292 L HN 0.237 nan 8.230 nan 0.000 0.442 293 R N -1.827 118.664 120.500 -0.014 0.000 2.119 293 R HA -0.073 4.267 4.340 -0.000 0.000 0.222 293 R C 2.043 178.351 176.300 0.013 0.000 1.088 293 R CA 0.980 57.084 56.100 0.007 0.000 0.984 293 R CB -0.222 30.077 30.300 -0.002 0.000 0.884 293 R HN 0.226 nan 8.270 nan 0.000 0.447 294 M N 1.264 120.830 119.600 -0.057 0.000 2.200 294 M HA -0.091 4.389 4.480 -0.000 0.000 0.265 294 M C 1.893 178.103 176.300 -0.150 0.000 1.066 294 M CA 1.617 56.844 55.300 -0.122 0.000 1.127 294 M CB -0.210 32.268 32.600 -0.204 0.000 1.379 294 M HN 0.009 nan 8.290 nan 0.000 0.420 295 E N -0.821 119.303 120.200 -0.128 0.000 2.049 295 E HA -0.323 4.027 4.350 -0.000 0.000 0.198 295 E C 2.162 178.695 176.600 -0.110 0.000 1.007 295 E CA 1.779 58.097 56.400 -0.137 0.000 0.809 295 E CB -0.544 29.097 29.700 -0.098 0.000 0.749 295 E HN 0.714 nan 8.360 nan 0.000 0.450 296 H N 0.274 119.272 119.070 -0.121 0.000 2.319 296 H HA -0.181 4.374 4.556 -0.000 0.000 0.297 296 H C 2.398 177.659 175.328 -0.112 0.000 1.097 296 H CA 1.747 57.736 56.048 -0.098 0.000 1.285 296 H CB -0.057 29.681 29.762 -0.040 0.000 1.368 296 H HN 0.226 nan 8.280 nan 0.000 0.495 297 L N 0.748 121.927 121.223 -0.073 0.000 2.005 297 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 297 L C 2.739 179.573 176.870 -0.061 0.000 1.072 297 L CA 1.270 56.072 54.840 -0.063 0.000 0.744 297 L CB -0.963 41.133 42.059 0.061 0.000 0.895 297 L HN 0.090 nan 8.230 nan 0.000 0.433 298 V N -0.074 119.766 119.914 -0.125 0.000 2.278 298 V HA -0.374 3.746 4.120 -0.000 0.000 0.251 298 V C 2.641 178.597 176.094 -0.230 0.000 1.062 298 V CA 2.303 64.509 62.300 -0.157 0.000 1.038 298 V CB -0.673 30.930 31.823 -0.367 0.000 0.646 298 V HN 0.466 nan 8.190 nan 0.000 0.447 299 L N -0.381 120.594 121.223 -0.414 0.000 2.012 299 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 299 L C 2.734 179.200 176.870 -0.674 0.000 1.073 299 L CA 1.908 56.309 54.840 -0.732 0.000 0.748 299 L CB -0.698 40.736 42.059 -1.042 0.000 0.891 299 L HN 0.293 nan 8.230 nan 0.000 0.431 300 K N 0.192 120.303 120.400 -0.482 0.000 2.032 300 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 300 K C 1.978 178.483 176.600 -0.159 0.000 1.048 300 K CA 1.627 57.747 56.287 -0.279 0.000 0.927 300 K CB -0.241 32.098 32.500 -0.269 0.000 0.712 300 K HN 0.148 nan 8.250 nan 0.000 0.441 301 V N 1.473 121.318 119.914 -0.115 0.000 2.453 301 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 301 V C 2.026 178.064 176.094 -0.094 0.000 1.048 301 V CA 1.306 63.555 62.300 -0.084 0.000 1.049 301 V CB -0.212 31.570 31.823 -0.068 0.000 0.672 301 V HN 0.255 nan 8.190 nan 0.000 0.457 302 L N 0.661 121.814 121.223 -0.118 0.000 2.612 302 L HA 0.139 4.479 4.340 -0.000 0.000 0.230 302 L C 1.195 177.997 176.870 -0.115 0.000 1.140 302 L CA 0.653 55.416 54.840 -0.128 0.000 0.896 302 L CB -1.148 40.798 42.059 -0.188 0.000 1.065 302 L HN 0.556 nan 8.230 nan 0.000 0.447 303 T N -3.326 111.174 114.554 -0.090 0.000 3.852 303 T HA -0.340 4.010 4.350 -0.000 0.000 0.361 303 T C 0.363 175.166 174.700 0.172 0.000 0.759 303 T CA 0.674 62.807 62.100 0.056 0.000 1.899 303 T CB -2.790 66.108 68.868 0.049 0.000 1.822 303 T HN 0.388 nan 8.240 nan 0.000 0.778 304 F N -1.262 118.616 119.950 -0.119 0.000 3.057 304 F HA -0.153 4.374 4.527 -0.000 0.000 0.287 304 F C 0.493 176.217 175.800 -0.126 0.000 0.834 304 F CA 1.108 59.035 58.000 -0.121 0.000 1.147 304 F CB -1.519 37.436 39.000 -0.074 0.000 1.245 304 F HN 0.519 nan 8.300 nan 0.000 0.509 305 D N 1.887 122.260 120.400 -0.046 0.000 2.479 305 D HA 0.382 5.022 4.640 -0.000 0.000 0.218 305 D C 1.085 177.273 176.300 -0.187 0.000 1.131 305 D CA -0.136 53.825 54.000 -0.065 0.000 0.916 305 D CB 0.551 41.330 40.800 -0.036 0.000 1.022 305 D HN 0.322 nan 8.370 nan 0.000 0.515 306 L N 0.235 121.305 121.223 -0.255 0.000 2.701 306 L HA 0.240 4.580 4.340 -0.000 0.000 0.238 306 L C 1.331 177.921 176.870 -0.467 0.000 1.106 306 L CA -0.022 54.544 54.840 -0.457 0.000 0.898 306 L CB 0.337 41.989 42.059 -0.678 0.000 1.188 306 L HN 0.152 nan 8.230 nan 0.000 0.508 307 A N 1.711 124.332 122.820 -0.332 0.000 3.026 307 A HA 0.574 4.894 4.320 -0.000 0.000 0.272 307 A C 0.651 178.200 177.584 -0.057 0.000 1.782 307 A CA -0.076 51.854 52.037 -0.178 0.000 1.451 307 A CB -0.717 18.352 19.000 0.115 0.000 1.081 307 A HN 0.231 nan 8.150 nan 0.000 0.611 308 A N 3.034 125.820 122.820 -0.056 0.000 2.309 308 A HA 0.724 5.044 4.320 -0.000 0.000 0.298 308 A C -2.385 175.180 177.584 -0.033 0.000 1.165 308 A CA -1.735 50.292 52.037 -0.017 0.000 0.821 308 A CB 0.252 19.274 19.000 0.036 0.000 1.102 308 A HN 0.497 nan 8.150 nan 0.000 0.500 309 P HA 0.299 nan 4.420 nan 0.000 0.271 309 P C -0.164 177.129 177.300 -0.012 0.000 1.218 309 P CA 0.194 63.251 63.100 -0.072 0.000 0.780 309 P CB 0.910 32.579 31.700 -0.052 0.000 0.901 310 T N -2.564 111.965 114.554 -0.042 0.000 2.916 310 T HA 0.269 4.619 4.350 -0.000 0.000 0.292 310 T C 1.188 175.868 174.700 -0.034 0.000 1.064 310 T CA -0.795 61.282 62.100 -0.037 0.000 1.011 310 T CB 0.683 69.481 68.868 -0.117 0.000 1.152 310 T HN -0.006 nan 8.240 nan 0.000 0.510 311 V N 1.492 121.368 119.914 -0.063 0.000 2.370 311 V HA -0.229 3.891 4.120 -0.000 0.000 0.252 311 V C 2.699 178.655 176.094 -0.229 0.000 1.068 311 V CA 2.558 64.805 62.300 -0.089 0.000 1.061 311 V CB -1.255 30.532 31.823 -0.060 0.000 0.656 311 V HN 0.985 nan 8.190 nan 0.000 0.455 312 N N -0.449 117.956 118.700 -0.491 0.000 2.120 312 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 312 N C 1.920 177.277 175.510 -0.256 0.000 1.024 312 N CA 1.529 54.338 53.050 -0.401 0.000 0.852 312 N CB -0.120 38.078 38.487 -0.482 0.000 1.003 312 N HN 0.533 nan 8.380 nan 0.000 0.424 313 Q N -1.116 118.537 119.800 -0.246 0.000 2.050 313 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 313 Q C 1.547 177.319 176.000 -0.380 0.000 0.980 313 Q CA 1.605 57.239 55.803 -0.283 0.000 0.840 313 Q CB -0.123 28.407 28.738 -0.348 0.000 0.898 313 Q HN 0.401 nan 8.270 nan 0.000 0.424 314 F N 0.037 119.764 119.950 -0.371 0.000 2.146 314 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 314 F C 1.963 177.213 175.800 -0.917 0.000 1.096 314 F CA 0.896 58.507 58.000 -0.649 0.000 1.275 314 F CB -0.331 38.274 39.000 -0.660 0.000 1.008 314 F HN 0.059 nan 8.300 nan 0.000 0.480 315 L N -0.174 120.755 121.223 -0.490 0.000 1.971 315 L HA -0.315 4.025 4.340 -0.000 0.000 0.215 315 L C 2.774 179.099 176.870 -0.909 0.000 1.072 315 L CA 2.277 56.719 54.840 -0.663 0.000 0.758 315 L CB -1.229 40.532 42.059 -0.497 0.000 0.889 315 L HN 0.337 nan 8.230 nan 0.000 0.433 316 T N -3.067 111.189 114.554 -0.498 0.000 2.652 316 T HA -0.349 4.001 4.350 -0.000 0.000 0.267 316 T C 1.718 176.393 174.700 -0.043 0.000 1.039 316 T CA 1.646 63.644 62.100 -0.169 0.000 1.153 316 T CB -0.533 68.343 68.868 0.013 0.000 0.863 316 T HN 0.223 nan 8.240 nan 0.000 0.428 317 Q N 0.025 119.766 119.800 -0.098 0.000 2.096 317 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 317 Q C 2.114 178.204 176.000 0.151 0.000 0.993 317 Q CA 2.054 57.870 55.803 0.022 0.000 0.862 317 Q CB -0.619 28.058 28.738 -0.102 0.000 0.915 317 Q HN 0.736 nan 8.270 nan 0.000 0.416 318 Y N -1.168 119.053 120.300 -0.131 0.000 2.242 318 Y HA -0.134 4.415 4.550 -0.000 0.000 0.291 318 Y C 1.932 177.763 175.900 -0.115 0.000 1.137 318 Y CA 0.405 58.331 58.100 -0.289 0.000 1.181 318 Y CB -0.749 37.441 38.460 -0.449 0.000 0.989 318 Y HN 0.158 nan 8.280 nan 0.000 0.527 319 F N -0.208 119.856 119.950 0.190 0.000 2.250 319 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 319 F C 2.099 178.041 175.800 0.236 0.000 1.077 319 F CA 0.579 58.747 58.000 0.280 0.000 1.348 319 F CB -1.321 37.848 39.000 0.281 0.000 1.040 319 F HN 0.058 nan 8.300 nan 0.000 0.509 320 L N -1.136 120.339 121.223 0.419 0.000 2.465 320 L HA -0.147 4.193 4.340 -0.000 0.000 0.224 320 L C 0.883 177.904 176.870 0.252 0.000 1.145 320 L CA 0.775 55.796 54.840 0.301 0.000 0.834 320 L CB -0.559 41.654 42.059 0.256 0.000 0.944 320 L HN 0.195 nan 8.230 nan 0.000 0.451 321 H N 0.141 119.255 119.070 0.074 0.000 2.540 321 H HA 0.272 4.828 4.556 -0.000 0.000 0.264 321 H C -0.122 175.249 175.328 0.071 0.000 1.427 321 H CA -0.155 55.893 56.048 0.001 0.000 1.103 321 H CB 0.387 30.084 29.762 -0.108 0.000 1.572 321 H HN 0.311 nan 8.280 nan 0.000 0.511 322 Q N 2.046 121.968 119.800 0.203 0.000 2.333 322 Q HA 0.167 4.507 4.340 -0.000 0.000 0.267 322 Q C -0.546 175.521 176.000 0.112 0.000 1.012 322 Q CA -0.815 55.121 55.803 0.223 0.000 0.824 322 Q CB 2.092 30.991 28.738 0.268 0.000 1.290 322 Q HN 0.569 nan 8.270 nan 0.000 0.449 323 Q N 2.736 122.595 119.800 0.098 0.000 2.700 323 Q HA 0.434 4.773 4.340 -0.000 0.000 0.249 323 Q C -2.494 173.527 176.000 0.034 0.000 1.033 323 Q CA -1.661 54.172 55.803 0.049 0.000 0.804 323 Q CB 1.011 29.771 28.738 0.038 0.000 1.164 323 Q HN 0.361 nan 8.270 nan 0.000 0.500 324 P HA 0.402 nan 4.420 nan 0.000 0.332 324 P C -0.730 176.586 177.300 0.027 0.000 1.298 324 P CA -0.768 62.345 63.100 0.021 0.000 0.755 324 P CB 0.419 32.121 31.700 0.004 0.000 1.465 325 A N 1.118 123.949 122.820 0.019 0.000 2.541 325 A HA 0.095 4.415 4.320 -0.000 0.000 0.293 325 A C 0.458 178.024 177.584 -0.031 0.000 1.307 325 A CA -0.059 51.982 52.037 0.008 0.000 0.978 325 A CB -1.577 17.429 19.000 0.010 0.000 1.111 325 A HN 0.422 nan 8.150 nan 0.000 0.535 326 N N 2.129 120.801 118.700 -0.046 0.000 2.422 326 N HA 0.091 4.831 4.740 -0.000 0.000 0.264 326 N C 1.258 176.692 175.510 -0.126 0.000 1.063 326 N CA 0.156 53.157 53.050 -0.082 0.000 0.959 326 N CB 1.141 39.581 38.487 -0.077 0.000 1.087 326 N HN 0.726 nan 8.380 nan 0.000 0.483 327 C N 3.432 122.648 119.300 -0.140 0.000 2.467 327 C HA 0.205 4.665 4.460 -0.000 0.000 0.279 327 C C 2.263 177.186 174.990 -0.111 0.000 1.347 327 C CA 0.161 59.092 59.018 -0.144 0.000 1.748 327 C CB -0.478 27.137 27.740 -0.208 0.000 1.977 327 C HN 0.660 nan 8.230 nan 0.000 0.501 328 K N 1.501 121.817 120.400 -0.140 0.000 2.025 328 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 328 K C 2.100 178.689 176.600 -0.019 0.000 1.049 328 K CA 1.656 57.910 56.287 -0.055 0.000 0.933 328 K CB -0.536 31.921 32.500 -0.071 0.000 0.714 328 K HN 0.416 nan 8.250 nan 0.000 0.438 329 V N 1.328 121.194 119.914 -0.080 0.000 2.324 329 V HA -0.311 3.809 4.120 -0.000 0.000 0.250 329 V C 2.015 178.048 176.094 -0.103 0.000 1.060 329 V CA 1.977 64.210 62.300 -0.113 0.000 1.042 329 V CB -0.394 31.320 31.823 -0.183 0.000 0.650 329 V HN 0.403 nan 8.190 nan 0.000 0.450 330 E N -0.035 120.034 120.200 -0.217 0.000 2.007 330 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 330 E C 2.429 179.094 176.600 0.110 0.000 0.999 330 E CA 1.744 57.907 56.400 -0.396 0.000 0.811 330 E CB -0.285 29.084 29.700 -0.551 0.000 0.762 330 E HN 0.530 nan 8.360 nan 0.000 0.450 331 S N 1.002 116.824 115.700 0.203 0.000 2.374 331 S HA -0.193 4.277 4.470 -0.000 0.000 0.227 331 S C 1.934 176.714 174.600 0.300 0.000 1.037 331 S CA 0.927 59.366 58.200 0.397 0.000 1.024 331 S CB -0.276 63.214 63.200 0.483 0.000 0.861 331 S HN 0.145 nan 8.310 nan 0.000 0.456 332 L N 1.650 122.981 121.223 0.180 0.000 2.056 332 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 332 L C 2.371 179.301 176.870 0.100 0.000 1.078 332 L CA 1.765 56.679 54.840 0.123 0.000 0.749 332 L CB -0.975 41.127 42.059 0.070 0.000 0.901 332 L HN 0.248 nan 8.230 nan 0.000 0.433 333 A N -1.136 121.777 122.820 0.156 0.000 1.902 333 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 333 A C 2.279 179.968 177.584 0.175 0.000 1.181 333 A CA 2.131 54.293 52.037 0.209 0.000 0.623 333 A CB -0.639 18.653 19.000 0.487 0.000 0.818 333 A HN 0.465 nan 8.150 nan 0.000 0.443 334 M N -1.467 118.299 119.600 0.276 0.000 2.065 334 M HA -0.099 4.381 4.480 -0.000 0.000 0.259 334 M C 1.844 178.090 176.300 -0.091 0.000 1.069 334 M CA 1.640 57.070 55.300 0.216 0.000 1.110 334 M CB -0.878 31.979 32.600 0.427 0.000 1.328 334 M HN 0.516 nan 8.290 nan 0.000 0.405 335 F N 0.221 119.789 119.950 -0.638 0.000 2.043 335 F HA -0.262 4.265 4.527 -0.000 0.000 0.297 335 F C 1.823 177.303 175.800 -0.533 0.000 1.121 335 F CA 1.958 59.303 58.000 -1.091 0.000 1.199 335 F CB -0.819 37.610 39.000 -0.952 0.000 0.968 335 F HN 0.131 nan 8.300 nan 0.000 0.478 336 L N -0.096 120.796 121.223 -0.551 0.000 2.046 336 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 336 L C 2.816 179.424 176.870 -0.437 0.000 1.077 336 L CA 1.401 55.878 54.840 -0.605 0.000 0.747 336 L CB -1.638 40.175 42.059 -0.409 0.000 0.896 336 L HN 0.371 nan 8.230 nan 0.000 0.432 337 G N -0.765 107.885 108.800 -0.249 0.000 2.432 337 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.219 337 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.219 337 G C 1.503 176.330 174.900 -0.122 0.000 1.135 337 G CA 0.646 45.660 45.100 -0.145 0.000 0.767 337 G HN 0.400 nan 8.290 nan 0.000 0.550 338 E N -0.318 119.776 120.200 -0.177 0.000 2.158 338 E HA 0.088 4.438 4.350 -0.000 0.000 0.191 338 E C 2.489 178.918 176.600 -0.284 0.000 0.982 338 E CA 0.018 56.312 56.400 -0.177 0.000 0.823 338 E CB -0.107 29.525 29.700 -0.113 0.000 0.766 338 E HN 0.410 nan 8.360 nan 0.000 0.468 339 L N 0.649 121.609 121.223 -0.438 0.000 2.083 339 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 339 L C 2.636 179.277 176.870 -0.380 0.000 1.083 339 L CA 1.360 55.939 54.840 -0.435 0.000 0.752 339 L CB -0.594 41.131 42.059 -0.556 0.000 0.899 339 L HN 0.248 nan 8.230 nan 0.000 0.433 340 S N 0.053 115.472 115.700 -0.469 0.000 2.442 340 S HA -0.152 4.318 4.470 -0.000 0.000 0.236 340 S C 1.895 176.344 174.600 -0.251 0.000 1.007 340 S CA 0.836 58.651 58.200 -0.643 0.000 0.965 340 S CB -0.491 62.288 63.200 -0.702 0.000 0.773 340 S HN 0.414 nan 8.310 nan 0.000 0.504 341 L N 0.512 121.630 121.223 -0.175 0.000 2.141 341 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 341 L C 2.337 179.190 176.870 -0.028 0.000 1.094 341 L CA 0.764 55.548 54.840 -0.093 0.000 0.763 341 L CB -0.441 41.515 42.059 -0.172 0.000 0.908 341 L HN 0.351 nan 8.230 nan 0.000 0.437 342 I N -0.825 119.718 120.570 -0.045 0.000 2.500 342 I HA -0.089 4.081 4.170 -0.000 0.000 0.252 342 I C 0.151 176.321 176.117 0.088 0.000 1.142 342 I CA 1.009 62.314 61.300 0.008 0.000 1.451 342 I CB -0.549 37.414 38.000 -0.062 0.000 1.093 342 I HN 0.157 nan 8.210 nan 0.000 0.430 343 D N 1.301 121.784 120.400 0.137 0.000 2.472 343 D HA 0.388 5.027 4.640 -0.000 0.000 0.234 343 D C 1.114 177.531 176.300 0.195 0.000 1.088 343 D CA -0.030 54.090 54.000 0.200 0.000 0.882 343 D CB 1.958 42.929 40.800 0.284 0.000 1.037 343 D HN -0.016 nan 8.370 nan 0.000 0.520 344 A N 2.335 125.211 122.820 0.093 0.000 1.902 344 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 344 A C 1.012 178.581 177.584 -0.025 0.000 1.181 344 A CA 1.073 53.135 52.037 0.041 0.000 0.623 344 A CB -0.030 18.947 19.000 -0.038 0.000 0.818 344 A HN 0.399 nan 8.150 nan 0.000 0.443 345 D N -0.981 119.387 120.400 -0.053 0.000 2.317 345 D HA 0.384 5.024 4.640 -0.000 0.000 0.234 345 D C -1.818 174.404 176.300 -0.130 0.000 1.112 345 D CA -2.019 51.913 54.000 -0.113 0.000 0.840 345 D CB 1.407 42.145 40.800 -0.103 0.000 1.078 345 D HN 0.095 nan 8.370 nan 0.000 0.486 346 P HA 0.038 nan 4.420 nan 0.000 0.264 346 P C 0.642 177.684 177.300 -0.429 0.000 1.259 346 P CA 0.101 62.959 63.100 -0.402 0.000 0.841 346 P CB 0.197 31.623 31.700 -0.456 0.000 1.232 347 Y N -0.010 120.287 120.300 -0.005 0.000 2.352 347 Y HA -0.085 4.465 4.550 -0.000 0.000 0.292 347 Y C 2.174 178.061 175.900 -0.021 0.000 1.136 347 Y CA 0.579 58.718 58.100 0.065 0.000 1.227 347 Y CB -1.213 37.312 38.460 0.108 0.000 0.991 347 Y HN -0.161 nan 8.280 nan 0.000 0.545 348 L N 0.594 121.844 121.223 0.045 0.000 2.189 348 L HA -0.238 4.102 4.340 -0.000 0.000 0.214 348 L C 2.021 178.825 176.870 -0.110 0.000 1.097 348 L CA 1.459 56.303 54.840 0.007 0.000 0.764 348 L CB -0.910 41.162 42.059 0.021 0.000 0.900 348 L HN 0.170 nan 8.230 nan 0.000 0.436 349 K N -1.562 118.647 120.400 -0.317 0.000 2.218 349 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 349 K C -0.178 176.127 176.600 -0.491 0.000 1.046 349 K CA 1.001 56.975 56.287 -0.522 0.000 0.933 349 K CB -0.113 31.838 32.500 -0.916 0.000 0.728 349 K HN 0.170 nan 8.250 nan 0.000 0.454 350 Y N 0.200 120.502 120.300 0.004 0.000 2.420 350 Y HA 0.301 4.851 4.550 -0.000 0.000 0.334 350 Y C 0.380 176.275 175.900 -0.009 0.000 1.094 350 Y CA -1.242 56.851 58.100 -0.012 0.000 1.126 350 Y CB 0.698 39.160 38.460 0.003 0.000 1.217 350 Y HN -0.200 nan 8.280 nan 0.000 0.462 351 L N 4.311 125.612 121.223 0.129 0.000 2.439 351 L HA 0.134 4.474 4.340 -0.000 0.000 0.269 351 L C -1.404 175.478 176.870 0.020 0.000 1.179 351 L CA -1.483 53.388 54.840 0.052 0.000 0.828 351 L CB 0.513 42.580 42.059 0.013 0.000 1.106 351 L HN 0.461 nan 8.230 nan 0.000 0.467 352 P HA -0.240 nan 4.420 nan 0.000 0.216 352 P C 1.685 178.890 177.300 -0.158 0.000 1.157 352 P CA 1.786 64.893 63.100 0.011 0.000 0.880 352 P CB 0.072 31.852 31.700 0.133 0.000 0.791 353 S N -1.229 114.149 115.700 -0.536 0.000 2.374 353 S HA -0.166 4.304 4.470 -0.000 0.000 0.227 353 S C 1.999 176.491 174.600 -0.179 0.000 1.037 353 S CA 1.877 59.569 58.200 -0.846 0.000 1.024 353 S CB -1.764 60.705 63.200 -1.219 0.000 0.861 353 S HN -0.029 nan 8.310 nan 0.000 0.456 354 V N 2.361 122.151 119.914 -0.206 0.000 2.270 354 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 354 V C 2.531 178.457 176.094 -0.279 0.000 1.043 354 V CA 1.896 63.978 62.300 -0.362 0.000 1.014 354 V CB -0.818 30.771 31.823 -0.390 0.000 0.645 354 V HN 0.492 nan 8.190 nan 0.000 0.447 355 I N 0.646 121.117 120.570 -0.165 0.000 2.151 355 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 355 I C 2.724 178.791 176.117 -0.083 0.000 1.080 355 I CA 1.741 62.967 61.300 -0.124 0.000 1.339 355 I CB -0.733 37.245 38.000 -0.037 0.000 1.039 355 I HN 0.319 nan 8.210 nan 0.000 0.409 356 A N 1.112 123.913 122.820 -0.031 0.000 1.873 356 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 356 A C 2.471 180.207 177.584 0.254 0.000 1.193 356 A CA 2.284 54.366 52.037 0.076 0.000 0.629 356 A CB -1.629 17.357 19.000 -0.022 0.000 0.826 356 A HN 0.485 nan 8.150 nan 0.000 0.447 357 G N -0.653 108.270 108.800 0.206 0.000 2.491 357 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.218 357 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.218 357 G C 1.807 176.568 174.900 -0.231 0.000 1.180 357 G CA 1.880 46.871 45.100 -0.181 0.000 0.774 357 G HN 0.932 nan 8.290 nan 0.000 0.562 358 A N 1.122 123.800 122.820 -0.238 0.000 1.908 358 A HA 0.201 4.520 4.320 -0.000 0.000 0.218 358 A C 2.821 180.406 177.584 0.001 0.000 1.181 358 A CA 2.515 54.450 52.037 -0.169 0.000 0.627 358 A CB -0.834 18.030 19.000 -0.226 0.000 0.818 358 A HN 0.920 nan 8.150 nan 0.000 0.445 359 A N -1.751 121.091 122.820 0.036 0.000 1.969 359 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 359 A C 2.014 179.711 177.584 0.187 0.000 1.169 359 A CA 1.457 53.526 52.037 0.053 0.000 0.635 359 A CB -0.587 18.426 19.000 0.022 0.000 0.810 359 A HN 0.643 nan 8.150 nan 0.000 0.445 360 F N -0.197 119.868 119.950 0.192 0.000 2.098 360 F HA -0.080 4.447 4.527 -0.000 0.000 0.294 360 F C 2.256 178.253 175.800 0.329 0.000 1.107 360 F CA 2.095 60.302 58.000 0.346 0.000 1.234 360 F CB -0.456 38.864 39.000 0.533 0.000 1.002 360 F HN 0.474 nan 8.300 nan 0.000 0.472 361 H N -0.274 119.028 119.070 0.386 0.000 2.353 361 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 361 H C 2.025 177.412 175.328 0.099 0.000 1.090 361 H CA 2.209 58.413 56.048 0.259 0.000 1.327 361 H CB -0.434 29.433 29.762 0.175 0.000 1.383 361 H HN 0.320 nan 8.280 nan 0.000 0.508 362 L N 0.346 121.595 121.223 0.044 0.000 2.093 362 L HA 0.017 4.356 4.340 -0.000 0.000 0.208 362 L C 2.431 179.291 176.870 -0.018 0.000 1.085 362 L CA 1.825 56.663 54.840 -0.004 0.000 0.755 362 L CB -1.300 40.783 42.059 0.040 0.000 0.904 362 L HN 0.446 nan 8.230 nan 0.000 0.435 363 A N -0.693 122.093 122.820 -0.057 0.000 1.845 363 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 363 A C 2.223 179.742 177.584 -0.108 0.000 1.195 363 A CA 1.791 53.785 52.037 -0.072 0.000 0.616 363 A CB -1.155 17.800 19.000 -0.075 0.000 0.832 363 A HN 0.394 nan 8.150 nan 0.000 0.443 364 L N -1.603 119.481 121.223 -0.231 0.000 1.991 364 L HA -0.263 4.077 4.340 -0.000 0.000 0.221 364 L C 2.288 179.113 176.870 -0.075 0.000 1.079 364 L CA 2.591 57.311 54.840 -0.199 0.000 0.778 364 L CB -0.967 40.952 42.059 -0.233 0.000 0.893 364 L HN 0.548 nan 8.230 nan 0.000 0.437 365 Y N 0.222 120.374 120.300 -0.248 0.000 2.009 365 Y HA -0.366 4.184 4.550 -0.000 0.000 0.260 365 Y C 2.673 178.521 175.900 -0.087 0.000 1.118 365 Y CA 2.515 60.498 58.100 -0.196 0.000 1.087 365 Y CB -1.115 37.162 38.460 -0.306 0.000 0.970 365 Y HN 0.270 nan 8.280 nan 0.000 0.481 366 T N -0.282 114.303 114.554 0.052 0.000 2.693 366 T HA -0.312 4.038 4.350 -0.000 0.000 0.263 366 T C 1.890 176.567 174.700 -0.038 0.000 1.046 366 T CA 2.386 64.508 62.100 0.037 0.000 1.160 366 T CB -1.040 67.938 68.868 0.183 0.000 0.853 366 T HN 0.271 nan 8.240 nan 0.000 0.462 367 V N 1.006 120.892 119.914 -0.046 0.000 2.331 367 V HA -0.035 4.085 4.120 -0.000 0.000 0.242 367 V C 2.647 178.689 176.094 -0.087 0.000 1.034 367 V CA 1.929 64.196 62.300 -0.054 0.000 1.027 367 V CB -0.797 30.997 31.823 -0.048 0.000 0.667 367 V HN 0.734 nan 8.190 nan 0.000 0.457 368 T N -3.697 110.795 114.554 -0.103 0.000 3.003 368 T HA 0.426 4.776 4.350 -0.000 0.000 0.261 368 T C 1.535 176.160 174.700 -0.125 0.000 1.003 368 T CA 0.983 63.027 62.100 -0.094 0.000 0.917 368 T CB 0.976 69.809 68.868 -0.058 0.000 1.084 368 T HN 0.936 nan 8.240 nan 0.000 0.522 369 G N 1.578 110.241 108.800 -0.229 0.000 2.267 369 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 369 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 369 G C 0.072 174.943 174.900 -0.049 0.000 0.998 369 G CA 0.235 45.142 45.100 -0.322 0.000 0.620 369 G HN 0.704 nan 8.290 nan 0.000 0.529 370 Q N 0.724 120.538 119.800 0.023 0.000 2.454 370 Q HA 0.562 4.902 4.340 -0.000 0.000 0.247 370 Q C 0.208 176.334 176.000 0.210 0.000 1.028 370 Q CA 0.510 56.382 55.803 0.114 0.000 0.910 370 Q CB 0.870 29.655 28.738 0.078 0.000 1.276 370 Q HN 0.307 nan 8.270 nan 0.000 0.489 371 S N 0.247 116.100 115.700 0.256 0.000 2.718 371 S HA 0.238 4.708 4.470 -0.000 0.000 0.300 371 S C -0.985 173.897 174.600 0.470 0.000 1.117 371 S CA -0.839 57.594 58.200 0.388 0.000 1.002 371 S CB 0.626 64.075 63.200 0.415 0.000 1.092 371 S HN 0.643 nan 8.310 nan 0.000 0.542 372 W N 5.631 127.247 121.300 0.527 0.000 2.703 372 W HA 0.026 4.686 4.660 -0.000 0.000 0.356 372 W C -2.552 174.091 176.519 0.207 0.000 1.361 372 W CA -0.957 56.611 57.345 0.371 0.000 1.322 372 W CB -0.140 29.463 29.460 0.238 0.000 1.402 372 W HN 0.370 nan 8.180 nan 0.000 0.579 373 P HA -0.023 nan 4.420 nan 0.000 0.274 373 P C 0.681 177.824 177.300 -0.262 0.000 1.256 373 P CA 0.205 63.233 63.100 -0.122 0.000 0.795 373 P CB 0.933 32.590 31.700 -0.071 0.000 1.038 374 E N 0.475 120.601 120.200 -0.124 0.000 2.077 374 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 374 E C 1.957 178.469 176.600 -0.147 0.000 0.989 374 E CA 1.803 58.138 56.400 -0.109 0.000 0.800 374 E CB -0.552 29.122 29.700 -0.045 0.000 0.746 374 E HN 0.527 nan 8.360 nan 0.000 0.452 375 S N 0.873 116.496 115.700 -0.129 0.000 2.370 375 S HA -0.163 4.307 4.470 -0.000 0.000 0.226 375 S C 2.285 176.793 174.600 -0.153 0.000 1.033 375 S CA 1.116 59.276 58.200 -0.066 0.000 1.011 375 S CB -0.720 62.500 63.200 0.034 0.000 0.852 375 S HN 0.183 nan 8.310 nan 0.000 0.457 376 L N 1.103 122.060 121.223 -0.443 0.000 2.056 376 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 376 L C 2.601 179.172 176.870 -0.499 0.000 1.078 376 L CA 1.109 55.489 54.840 -0.766 0.000 0.749 376 L CB -0.738 40.346 42.059 -1.624 0.000 0.901 376 L HN 0.286 nan 8.230 nan 0.000 0.433 377 I N -0.336 119.989 120.570 -0.408 0.000 2.185 377 I HA -0.364 3.806 4.170 -0.000 0.000 0.246 377 I C 2.787 178.876 176.117 -0.047 0.000 1.088 377 I CA 1.448 62.714 61.300 -0.056 0.000 1.347 377 I CB -0.399 37.604 38.000 0.005 0.000 1.041 377 I HN 0.223 nan 8.210 nan 0.000 0.415 378 R N 0.917 121.367 120.500 -0.083 0.000 2.066 378 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 378 R C 2.409 178.676 176.300 -0.055 0.000 1.131 378 R CA 1.528 57.601 56.100 -0.046 0.000 0.955 378 R CB -0.193 30.087 30.300 -0.032 0.000 0.851 378 R HN 0.221 nan 8.270 nan 0.000 0.432 379 K N -0.498 119.838 120.400 -0.106 0.000 2.026 379 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 379 K C 1.594 178.124 176.600 -0.116 0.000 1.048 379 K CA 1.959 58.161 56.287 -0.143 0.000 0.929 379 K CB 0.022 32.341 32.500 -0.302 0.000 0.713 379 K HN 0.357 nan 8.250 nan 0.000 0.439 380 T N -4.056 110.416 114.554 -0.138 0.000 3.037 380 T HA 0.207 4.557 4.350 -0.000 0.000 0.251 380 T C 1.355 175.841 174.700 -0.356 0.000 1.079 380 T CA 0.540 62.529 62.100 -0.186 0.000 1.067 380 T CB 0.452 69.209 68.868 -0.185 0.000 0.948 380 T HN 0.400 nan 8.240 nan 0.000 0.496 381 G N 0.863 109.581 108.800 -0.137 0.000 2.189 381 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.267 381 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.267 381 G C -0.268 174.675 174.900 0.071 0.000 0.975 381 G CA 0.262 45.325 45.100 -0.061 0.000 0.644 381 G HN 0.595 nan 8.290 nan 0.000 0.537 382 Y N 2.074 122.462 120.300 0.147 0.000 2.350 382 Y HA 0.551 5.101 4.550 -0.000 0.000 0.340 382 Y C 1.283 177.320 175.900 0.228 0.000 1.006 382 Y CA -0.875 57.298 58.100 0.123 0.000 1.166 382 Y CB 0.881 39.366 38.460 0.041 0.000 1.168 382 Y HN 0.292 nan 8.280 nan 0.000 0.502 383 T N -0.475 114.231 114.554 0.253 0.000 2.918 383 T HA 0.303 4.653 4.350 -0.000 0.000 0.283 383 T C 1.309 176.012 174.700 0.004 0.000 1.001 383 T CA -0.797 61.411 62.100 0.179 0.000 1.041 383 T CB 0.968 69.891 68.868 0.091 0.000 1.028 383 T HN 0.655 nan 8.240 nan 0.000 0.511 384 L N 0.211 121.430 121.223 -0.006 0.000 2.137 384 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 384 L C 2.875 179.617 176.870 -0.213 0.000 1.085 384 L CA 1.623 56.332 54.840 -0.218 0.000 0.760 384 L CB -0.409 41.545 42.059 -0.174 0.000 0.893 384 L HN 0.788 nan 8.230 nan 0.000 0.434 385 E N -0.475 119.658 120.200 -0.112 0.000 2.106 385 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 385 E C 2.254 178.783 176.600 -0.119 0.000 0.984 385 E CA 1.345 57.686 56.400 -0.098 0.000 0.806 385 E CB -0.041 29.631 29.700 -0.046 0.000 0.750 385 E HN 0.533 nan 8.360 nan 0.000 0.458 386 S N -0.659 114.966 115.700 -0.124 0.000 2.461 386 S HA 0.011 4.481 4.470 -0.000 0.000 0.228 386 S C 1.814 176.240 174.600 -0.291 0.000 1.005 386 S CA 0.361 58.468 58.200 -0.156 0.000 0.942 386 S CB -0.186 62.964 63.200 -0.083 0.000 0.776 386 S HN 0.262 nan 8.310 nan 0.000 0.514 387 L N 0.749 121.749 121.223 -0.372 0.000 2.558 387 L HA 0.222 4.562 4.340 -0.000 0.000 0.225 387 L C 2.562 179.214 176.870 -0.365 0.000 1.128 387 L CA 0.323 54.879 54.840 -0.472 0.000 0.868 387 L CB -0.318 41.365 42.059 -0.626 0.000 1.006 387 L HN 0.327 nan 8.230 nan 0.000 0.454 388 K N 1.354 121.592 120.400 -0.270 0.000 2.009 388 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 388 K C -0.489 176.015 176.600 -0.160 0.000 1.049 388 K CA 1.632 57.800 56.287 -0.198 0.000 0.929 388 K CB -0.694 31.721 32.500 -0.142 0.000 0.714 388 K HN 0.154 nan 8.250 nan 0.000 0.440 389 P HA -0.152 nan 4.420 nan 0.000 0.215 389 P C 1.540 178.756 177.300 -0.140 0.000 1.153 389 P CA 1.041 64.099 63.100 -0.070 0.000 0.853 389 P CB -0.073 31.636 31.700 0.014 0.000 0.788 390 C N -1.267 117.788 119.300 -0.408 0.000 2.457 390 C HA -0.035 4.425 4.460 -0.000 0.000 0.278 390 C C 2.460 177.294 174.990 -0.259 0.000 1.309 390 C CA 0.401 59.015 59.018 -0.673 0.000 1.735 390 C CB -2.019 25.086 27.740 -1.059 0.000 1.992 390 C HN 0.070 nan 8.230 nan 0.000 0.493 391 L N 0.733 121.829 121.223 -0.211 0.000 2.042 391 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 391 L C 2.519 179.397 176.870 0.013 0.000 1.076 391 L CA 1.955 56.741 54.840 -0.090 0.000 0.749 391 L CB -1.174 40.809 42.059 -0.128 0.000 0.893 391 L HN 0.326 nan 8.230 nan 0.000 0.432 392 M N -0.874 118.722 119.600 -0.006 0.000 2.117 392 M HA -0.194 4.286 4.480 -0.000 0.000 0.262 392 M C 1.869 178.231 176.300 0.103 0.000 1.065 392 M CA 1.495 56.830 55.300 0.059 0.000 1.114 392 M CB -1.159 31.456 32.600 0.025 0.000 1.361 392 M HN 0.216 nan 8.290 nan 0.000 0.408 393 D N 0.085 120.532 120.400 0.077 0.000 2.123 393 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 393 D C 2.068 178.505 176.300 0.229 0.000 0.976 393 D CA 0.795 54.853 54.000 0.097 0.000 0.831 393 D CB -0.302 40.504 40.800 0.010 0.000 0.974 393 D HN 0.191 nan 8.370 nan 0.000 0.469 394 L N 0.375 121.751 121.223 0.256 0.000 2.093 394 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 394 L C 2.224 179.236 176.870 0.236 0.000 1.085 394 L CA 1.550 56.536 54.840 0.243 0.000 0.755 394 L CB -0.458 41.654 42.059 0.088 0.000 0.904 394 L HN 0.037 nan 8.230 nan 0.000 0.435 395 H N -0.819 118.330 119.070 0.130 0.000 2.290 395 H HA -0.182 4.374 4.556 -0.000 0.000 0.298 395 H C 2.184 177.610 175.328 0.163 0.000 1.087 395 H CA 2.098 58.246 56.048 0.166 0.000 1.291 395 H CB -0.028 29.799 29.762 0.110 0.000 1.369 395 H HN 0.322 nan 8.280 nan 0.000 0.492 396 Q N -0.235 119.592 119.800 0.045 0.000 2.029 396 Q HA -0.163 4.177 4.340 -0.000 0.000 0.209 396 Q C 2.457 178.481 176.000 0.040 0.000 0.999 396 Q CA 2.227 58.015 55.803 -0.024 0.000 0.857 396 Q CB -1.039 27.719 28.738 0.033 0.000 0.926 396 Q HN 0.524 nan 8.270 nan 0.000 0.415 397 T N 0.802 115.435 114.554 0.133 0.000 2.685 397 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 397 T C 1.566 176.351 174.700 0.142 0.000 1.034 397 T CA 1.661 63.849 62.100 0.146 0.000 1.149 397 T CB -0.457 68.522 68.868 0.185 0.000 0.860 397 T HN 0.295 nan 8.240 nan 0.000 0.449 398 Y N 1.070 121.363 120.300 -0.011 0.000 2.293 398 Y HA 0.096 4.646 4.550 -0.000 0.000 0.291 398 Y C 1.960 177.869 175.900 0.015 0.000 1.137 398 Y CA 0.450 58.552 58.100 0.003 0.000 1.202 398 Y CB -0.605 37.890 38.460 0.059 0.000 0.990 398 Y HN 0.180 nan 8.280 nan 0.000 0.537 399 L N -0.280 120.902 121.223 -0.069 0.000 2.109 399 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 399 L C 2.067 178.900 176.870 -0.062 0.000 1.086 399 L CA 1.316 56.054 54.840 -0.171 0.000 0.760 399 L CB -0.274 41.643 42.059 -0.238 0.000 0.910 399 L HN -0.037 nan 8.230 nan 0.000 0.437 400 K N -0.254 120.148 120.400 0.003 0.000 2.487 400 K HA 0.087 4.407 4.320 -0.000 0.000 0.192 400 K C 1.917 178.580 176.600 0.105 0.000 1.027 400 K CA 0.435 56.751 56.287 0.049 0.000 1.054 400 K CB 0.128 32.670 32.500 0.069 0.000 0.824 400 K HN 0.228 nan 8.250 nan 0.000 0.510 401 A N 2.484 125.368 122.820 0.107 0.000 1.908 401 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 401 A C -0.598 177.079 177.584 0.155 0.000 1.181 401 A CA 1.193 53.315 52.037 0.140 0.000 0.627 401 A CB -1.150 17.973 19.000 0.204 0.000 0.818 401 A HN 0.164 nan 8.150 nan 0.000 0.445 402 P HA -0.059 nan 4.420 nan 0.000 0.233 402 P C 0.961 178.320 177.300 0.098 0.000 1.167 402 P CA 0.725 63.889 63.100 0.107 0.000 0.770 402 P CB 0.103 31.847 31.700 0.073 0.000 0.837 403 Q N -1.968 117.890 119.800 0.097 0.000 2.402 403 Q HA -0.021 4.319 4.340 -0.000 0.000 0.206 403 Q C 0.844 176.898 176.000 0.090 0.000 0.919 403 Q CA 0.404 56.251 55.803 0.073 0.000 0.923 403 Q CB -0.708 28.056 28.738 0.044 0.000 1.048 403 Q HN 0.465 nan 8.270 nan 0.000 0.515 404 H N 0.906 120.001 119.070 0.042 0.000 2.897 404 H HA 0.130 4.686 4.556 -0.000 0.000 0.347 404 H C 0.930 176.284 175.328 0.044 0.000 1.068 404 H CA 0.719 56.792 56.048 0.043 0.000 1.426 404 H CB 1.110 30.903 29.762 0.051 0.000 1.410 404 H HN 0.128 nan 8.280 nan 0.000 0.597 405 A N 4.717 127.469 122.820 -0.114 0.000 1.940 405 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 405 A C 0.950 178.631 177.584 0.161 0.000 1.176 405 A CA 1.159 53.201 52.037 0.008 0.000 0.631 405 A CB -0.019 18.935 19.000 -0.077 0.000 0.814 405 A HN 0.689 nan 8.150 nan 0.000 0.446 406 Q N -0.511 119.521 119.800 0.388 0.000 2.290 406 Q HA 0.473 4.813 4.340 -0.000 0.000 0.259 406 Q C 0.069 176.199 176.000 0.217 0.000 0.941 406 Q CA -0.037 55.934 55.803 0.281 0.000 0.912 406 Q CB 1.518 30.420 28.738 0.275 0.000 1.244 406 Q HN 0.360 nan 8.270 nan 0.000 0.441 407 Q N 0.545 120.435 119.800 0.148 0.000 2.140 407 Q HA 0.208 4.548 4.340 -0.000 0.000 0.227 407 Q C 0.605 176.677 176.000 0.119 0.000 0.798 407 Q CA 0.052 55.933 55.803 0.130 0.000 0.987 407 Q CB 0.982 29.792 28.738 0.120 0.000 1.161 407 Q HN 0.551 nan 8.270 nan 0.000 0.480 408 S N 0.960 116.726 115.700 0.110 0.000 2.382 408 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 408 S C 1.905 176.575 174.600 0.116 0.000 1.027 408 S CA 0.936 59.196 58.200 0.101 0.000 0.991 408 S CB 0.006 63.261 63.200 0.091 0.000 0.823 408 S HN 0.330 nan 8.310 nan 0.000 0.469 409 I N 0.919 121.570 120.570 0.135 0.000 2.163 409 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 409 I C 2.690 179.026 176.117 0.366 0.000 1.081 409 I CA 1.107 62.546 61.300 0.230 0.000 1.353 409 I CB -0.335 37.745 38.000 0.133 0.000 1.054 409 I HN 0.149 nan 8.210 nan 0.000 0.407 410 R N 0.690 121.391 120.500 0.336 0.000 2.113 410 R HA -0.213 4.127 4.340 -0.000 0.000 0.244 410 R C 2.234 178.635 176.300 0.169 0.000 1.142 410 R CA 1.701 57.985 56.100 0.306 0.000 0.953 410 R CB -0.344 30.100 30.300 0.241 0.000 0.860 410 R HN 0.405 nan 8.270 nan 0.000 0.438 411 E N 0.432 120.713 120.200 0.135 0.000 2.106 411 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 411 E C 1.786 178.427 176.600 0.068 0.000 0.984 411 E CA 0.921 57.373 56.400 0.087 0.000 0.806 411 E CB -0.180 29.565 29.700 0.074 0.000 0.750 411 E HN 0.366 nan 8.360 nan 0.000 0.458 412 K N 0.335 120.782 120.400 0.079 0.000 2.057 412 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 412 K C 1.143 177.679 176.600 -0.107 0.000 1.050 412 K CA 0.998 57.280 56.287 -0.008 0.000 0.935 412 K CB -0.144 32.334 32.500 -0.037 0.000 0.715 412 K HN 0.076 nan 8.250 nan 0.000 0.439 413 Y N 1.088 121.342 120.300 -0.076 0.000 2.471 413 Y HA 0.110 4.660 4.550 -0.000 0.000 0.321 413 Y C 1.403 177.232 175.900 -0.118 0.000 1.195 413 Y CA 0.270 58.271 58.100 -0.165 0.000 1.272 413 Y CB 0.378 38.619 38.460 -0.365 0.000 1.097 413 Y HN 0.028 nan 8.280 nan 0.000 0.507 414 K N -0.365 120.054 120.400 0.032 0.000 2.334 414 K HA 0.056 4.376 4.320 -0.000 0.000 0.195 414 K C 0.366 176.981 176.600 0.026 0.000 1.045 414 K CA 0.029 56.328 56.287 0.020 0.000 1.004 414 K CB 0.195 32.708 32.500 0.022 0.000 0.837 414 K HN 0.360 nan 8.250 nan 0.000 0.510 415 N N 0.835 119.555 118.700 0.033 0.000 2.415 415 N HA -0.065 4.675 4.740 -0.000 0.000 0.248 415 N C 1.116 176.609 175.510 -0.028 0.000 1.271 415 N CA 0.138 53.192 53.050 0.006 0.000 0.913 415 N CB 1.044 39.532 38.487 0.001 0.000 1.129 415 N HN 0.066 nan 8.380 nan 0.000 0.444 416 S N 1.098 116.759 115.700 -0.066 0.000 2.402 416 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 416 S C 1.682 176.126 174.600 -0.259 0.000 1.021 416 S CA 0.892 59.032 58.200 -0.099 0.000 0.974 416 S CB -0.095 63.066 63.200 -0.065 0.000 0.800 416 S HN 0.601 nan 8.310 nan 0.000 0.484 417 K N 0.125 120.342 120.400 -0.306 0.000 2.127 417 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 417 K C 0.596 176.710 176.600 -0.810 0.000 1.047 417 K CA 1.574 57.543 56.287 -0.530 0.000 0.927 417 K CB -0.238 31.934 32.500 -0.546 0.000 0.716 417 K HN 0.583 nan 8.250 nan 0.000 0.450 418 Y N -0.277 119.812 120.300 -0.350 0.000 2.607 418 Y HA 0.144 4.694 4.550 -0.000 0.000 0.266 418 Y C -0.361 175.450 175.900 -0.148 0.000 1.178 418 Y CA -0.016 57.930 58.100 -0.257 0.000 1.226 418 Y CB -0.048 38.284 38.460 -0.213 0.000 1.144 418 Y HN 0.233 nan 8.280 nan 0.000 0.528 419 H N -1.724 117.392 119.070 0.077 0.000 2.921 419 H HA -0.198 4.358 4.556 -0.000 0.000 0.281 419 H C 1.747 177.103 175.328 0.047 0.000 1.165 419 H CA 0.714 56.790 56.048 0.047 0.000 1.151 419 H CB -1.460 28.327 29.762 0.041 0.000 1.311 419 H HN 0.508 nan 8.280 nan 0.000 0.361 420 G N -0.251 108.612 108.800 0.104 0.000 2.258 420 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.274 420 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.274 420 G C 1.274 176.192 174.900 0.030 0.000 1.021 420 G CA 1.119 46.254 45.100 0.057 0.000 0.798 420 G HN 1.111 nan 8.290 nan 0.000 0.507 421 V N -1.473 118.470 119.914 0.048 0.000 2.469 421 V HA -0.138 3.982 4.120 -0.000 0.000 0.251 421 V C 2.752 178.715 176.094 -0.219 0.000 1.064 421 V CA 2.709 64.994 62.300 -0.024 0.000 1.066 421 V CB -0.881 30.965 31.823 0.038 0.000 0.667 421 V HN 1.358 nan 8.190 nan 0.000 0.461 422 S N 0.024 115.467 115.700 -0.429 0.000 2.595 422 S HA 0.103 4.573 4.470 -0.000 0.000 0.235 422 S C 1.544 176.054 174.600 -0.150 0.000 0.974 422 S CA 1.325 59.149 58.200 -0.627 0.000 0.942 422 S CB -0.679 62.125 63.200 -0.659 0.000 0.766 422 S HN 0.649 nan 8.310 nan 0.000 0.536 423 L N 0.159 121.342 121.223 -0.067 0.000 2.616 423 L HA 0.419 4.759 4.340 -0.000 0.000 0.229 423 L C 0.361 177.241 176.870 0.017 0.000 1.110 423 L CA -0.159 54.678 54.840 -0.006 0.000 0.884 423 L CB -0.039 42.021 42.059 0.001 0.000 1.115 423 L HN 0.239 nan 8.230 nan 0.000 0.481 424 L N 0.339 121.584 121.223 0.037 0.000 2.439 424 L HA 0.059 4.399 4.340 -0.000 0.000 0.269 424 L C 0.054 176.955 176.870 0.051 0.000 1.179 424 L CA -0.046 54.829 54.840 0.058 0.000 0.828 424 L CB 0.218 42.333 42.059 0.094 0.000 1.106 424 L HN 0.117 nan 8.230 nan 0.000 0.467 425 N N 2.287 120.996 118.700 0.016 0.000 2.458 425 N HA 0.255 4.994 4.740 -0.000 0.000 0.270 425 N C -2.386 173.092 175.510 -0.054 0.000 1.102 425 N CA -1.077 51.951 53.050 -0.036 0.000 0.967 425 N CB 0.598 39.070 38.487 -0.024 0.000 1.078 425 N HN 0.375 nan 8.380 nan 0.000 0.471 426 P HA 0.147 nan 4.420 nan 0.000 0.270 426 P C -2.519 174.792 177.300 0.018 0.000 1.223 426 P CA -0.823 62.122 63.100 -0.258 0.000 0.785 426 P CB 0.068 31.367 31.700 -0.668 0.000 0.923 427 P HA 0.173 nan 4.420 nan 0.000 0.277 427 P C 0.575 178.012 177.300 0.228 0.000 1.240 427 P CA -0.163 63.038 63.100 0.169 0.000 0.798 427 P CB 0.828 32.664 31.700 0.226 0.000 0.979 428 E N 0.219 120.511 120.200 0.154 0.000 2.015 428 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 428 E C 0.545 177.284 176.600 0.232 0.000 0.991 428 E CA 1.426 57.918 56.400 0.154 0.000 0.802 428 E CB -0.276 29.476 29.700 0.088 0.000 0.759 428 E HN 0.467 nan 8.360 nan 0.000 0.447 429 T N -1.377 113.278 114.554 0.167 0.000 2.932 429 T HA 0.387 4.737 4.350 -0.000 0.000 0.289 429 T C 0.612 175.329 174.700 0.028 0.000 1.039 429 T CA -0.685 61.483 62.100 0.114 0.000 1.024 429 T CB 0.743 69.663 68.868 0.086 0.000 1.090 429 T HN 0.087 nan 8.240 nan 0.000 0.496 430 L N 2.446 123.584 121.223 -0.142 0.000 2.513 430 L HA 0.353 4.693 4.340 -0.000 0.000 0.222 430 L C 0.815 177.559 176.870 -0.210 0.000 1.096 430 L CA 0.212 54.897 54.840 -0.259 0.000 0.857 430 L CB -0.339 41.500 42.059 -0.366 0.000 1.026 430 L HN 0.860 nan 8.230 nan 0.000 0.469 431 N N 1.070 119.726 118.700 -0.074 0.000 2.726 431 N HA -0.168 4.572 4.740 -0.000 0.000 0.253 431 N C -1.136 174.337 175.510 -0.062 0.000 1.059 431 N CA 0.199 53.231 53.050 -0.030 0.000 0.701 431 N CB -0.612 37.895 38.487 0.034 0.000 0.899 431 N HN 0.140 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.182 121.223 -0.069 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 432 L CB 0.000 41.992 42.059 -0.112 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502