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 2wip_1_D DATA FIRST_RESID 178 DATA SEQUENCE YHEDIHTYLR EMEVKCKPKV GYMKKQPDIT NSMRAILVDW LVEVGEEYKL DATA SEQUENCE QNETLHLAVN YIDRFLSSMS VLRGKLQLVG TAAMLLASKF EEIYPPEVAE DATA SEQUENCE FVYITDDTYT KKQVLRMEHL VLKVLTFDLA APTVNQFLTQ YFLHQQPANC DATA SEQUENCE KVESLAMFLG ELSLIDADPY LKYLPSVIAG AAFHLALYTV TGQSWPESLI DATA SEQUENCE RKTGYTLESL KPCLMDLHQT YLKAPQHAQQ SIREKYKNSK YHGVSLLNPP DATA SEQUENCE ETLNL 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 178 Y HA 0.000 nan 4.550 nan 0.000 0.201 178 Y C 0.000 175.961 175.900 0.102 0.000 1.272 178 Y CA 0.000 58.140 58.100 0.066 0.000 1.940 178 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 179 H N 1.728 120.892 119.070 0.157 0.000 2.337 179 H HA -0.283 4.273 4.556 -0.000 0.000 0.288 179 H C 2.085 177.499 175.328 0.143 0.000 1.117 179 H CA 2.779 58.905 56.048 0.129 0.000 1.205 179 H CB 0.270 30.090 29.762 0.096 0.000 1.353 179 H HN 0.588 nan 8.280 nan 0.000 0.480 180 E N -0.577 119.712 120.200 0.149 0.000 2.076 180 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 180 E C 1.674 178.340 176.600 0.110 0.000 0.979 180 E CA 0.973 57.430 56.400 0.095 0.000 0.807 180 E CB 0.057 29.835 29.700 0.131 0.000 0.761 180 E HN 0.641 nan 8.360 nan 0.000 0.454 181 D N 0.867 121.346 120.400 0.131 0.000 2.123 181 D HA -0.180 4.460 4.640 -0.000 0.000 0.196 181 D C 2.114 178.499 176.300 0.142 0.000 0.992 181 D CA 1.135 55.219 54.000 0.140 0.000 0.833 181 D CB -0.087 40.822 40.800 0.183 0.000 0.954 181 D HN 0.358 nan 8.370 nan 0.000 0.455 182 I N 0.561 121.204 120.570 0.123 0.000 2.286 182 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 182 I C 2.589 178.742 176.117 0.060 0.000 1.104 182 I CA 0.763 62.123 61.300 0.100 0.000 1.397 182 I CB -0.460 37.572 38.000 0.052 0.000 1.072 182 I HN 0.130 nan 8.210 nan 0.000 0.417 183 H N 1.326 120.342 119.070 -0.091 0.000 2.319 183 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 183 H C 2.080 177.431 175.328 0.039 0.000 1.092 183 H CA 2.256 58.248 56.048 -0.095 0.000 1.302 183 H CB 0.051 29.738 29.762 -0.125 0.000 1.373 183 H HN 0.197 nan 8.280 nan 0.000 0.497 184 T N 0.537 115.168 114.554 0.129 0.000 2.759 184 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 184 T C 1.725 176.479 174.700 0.089 0.000 1.042 184 T CA 1.571 63.736 62.100 0.108 0.000 1.140 184 T CB -0.657 68.299 68.868 0.147 0.000 0.864 184 T HN 0.418 nan 8.240 nan 0.000 0.455 185 Y N 1.476 121.766 120.300 -0.017 0.000 2.200 185 Y HA 0.065 4.615 4.550 -0.000 0.000 0.290 185 Y C 1.964 177.844 175.900 -0.034 0.000 1.137 185 Y CA 0.710 58.800 58.100 -0.017 0.000 1.163 185 Y CB -0.526 37.925 38.460 -0.016 0.000 0.988 185 Y HN 0.134 nan 8.280 nan 0.000 0.518 186 L N -0.477 120.653 121.223 -0.156 0.000 2.056 186 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 186 L C 2.654 179.507 176.870 -0.029 0.000 1.078 186 L CA 1.099 55.794 54.840 -0.243 0.000 0.749 186 L CB -0.475 41.291 42.059 -0.488 0.000 0.901 186 L HN 0.096 nan 8.230 nan 0.000 0.433 187 R N 0.408 120.917 120.500 0.014 0.000 2.081 187 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 187 R C 2.040 178.334 176.300 -0.010 0.000 1.131 187 R CA 1.310 57.442 56.100 0.053 0.000 0.960 187 R CB -0.536 29.737 30.300 -0.044 0.000 0.856 187 R HN 0.523 nan 8.270 nan 0.000 0.436 188 E N -0.091 120.073 120.200 -0.060 0.000 2.085 188 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 188 E C 1.955 178.477 176.600 -0.129 0.000 0.994 188 E CA 1.152 57.509 56.400 -0.073 0.000 0.801 188 E CB -0.047 29.620 29.700 -0.054 0.000 0.743 188 E HN 0.132 nan 8.360 nan 0.000 0.453 189 M N 0.546 119.995 119.600 -0.251 0.000 2.288 189 M HA -0.097 4.383 4.480 -0.000 0.000 0.266 189 M C 2.138 178.385 176.300 -0.090 0.000 1.072 189 M CA 1.272 56.429 55.300 -0.239 0.000 1.132 189 M CB -0.783 31.572 32.600 -0.408 0.000 1.386 189 M HN 0.160 nan 8.290 nan 0.000 0.432 190 E N -0.160 120.026 120.200 -0.022 0.000 2.268 190 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 190 E C 1.573 178.182 176.600 0.016 0.000 0.995 190 E CA 1.089 57.513 56.400 0.039 0.000 0.836 190 E CB -0.372 29.397 29.700 0.115 0.000 0.763 190 E HN 0.258 nan 8.360 nan 0.000 0.491 191 V N 0.917 120.830 119.914 -0.000 0.000 3.129 191 V HA -0.077 4.043 4.120 -0.000 0.000 0.259 191 V C 1.857 177.950 176.094 -0.002 0.000 1.116 191 V CA 1.434 63.735 62.300 0.002 0.000 1.127 191 V CB -0.224 31.601 31.823 0.003 0.000 0.742 191 V HN 0.250 nan 8.190 nan 0.000 0.474 192 K N -1.182 119.211 120.400 -0.012 0.000 2.244 192 K HA 0.048 4.368 4.320 -0.000 0.000 0.200 192 K C 1.676 178.274 176.600 -0.003 0.000 1.052 192 K CA 0.836 57.117 56.287 -0.010 0.000 0.980 192 K CB -0.109 32.380 32.500 -0.019 0.000 0.838 192 K HN 0.328 nan 8.250 nan 0.000 0.481 193 C N 2.580 121.879 119.300 -0.001 0.000 2.526 193 C HA 0.088 4.548 4.460 -0.000 0.000 0.286 193 C C 0.836 175.841 174.990 0.025 0.000 1.416 193 C CA -0.311 58.715 59.018 0.012 0.000 1.671 193 C CB -1.678 26.073 27.740 0.017 0.000 1.650 193 C HN 0.230 nan 8.230 nan 0.000 0.590 194 K N 2.446 122.858 120.400 0.021 0.000 2.297 194 K HA 0.246 4.566 4.320 -0.000 0.000 0.286 194 K C -2.007 174.613 176.600 0.033 0.000 1.053 194 K CA -0.948 55.358 56.287 0.031 0.000 0.940 194 K CB 0.718 33.231 32.500 0.022 0.000 1.019 194 K HN 0.161 nan 8.250 nan 0.000 0.475 195 P HA 0.106 nan 4.420 nan 0.000 0.276 195 P C -1.281 176.076 177.300 0.094 0.000 1.252 195 P CA -0.420 62.719 63.100 0.065 0.000 0.802 195 P CB 0.670 32.430 31.700 0.100 0.000 1.035 196 K N 0.593 121.062 120.400 0.115 0.000 2.412 196 K HA 0.103 4.423 4.320 -0.000 0.000 0.284 196 K C 1.236 177.939 176.600 0.171 0.000 1.046 196 K CA -0.426 55.935 56.287 0.123 0.000 0.999 196 K CB 0.309 32.880 32.500 0.118 0.000 0.941 196 K HN 0.111 nan 8.250 nan 0.000 0.474 197 V N 2.444 122.395 119.914 0.062 0.000 2.626 197 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 197 V C 1.687 177.746 176.094 -0.058 0.000 1.067 197 V CA 2.162 64.462 62.300 -0.000 0.000 1.081 197 V CB -0.290 31.504 31.823 -0.050 0.000 0.686 197 V HN 1.046 nan 8.190 nan 0.000 0.468 198 G N -1.105 107.679 108.800 -0.027 0.000 3.337 198 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.246 198 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.246 198 G C 1.037 175.910 174.900 -0.044 0.000 1.131 198 G CA 0.271 45.333 45.100 -0.065 0.000 0.773 198 G HN 0.649 nan 8.290 nan 0.000 0.544 199 Y N -0.439 119.854 120.300 -0.013 0.000 2.315 199 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 199 Y C 2.194 178.091 175.900 -0.004 0.000 1.154 199 Y CA 1.372 59.466 58.100 -0.010 0.000 1.229 199 Y CB -0.349 38.108 38.460 -0.005 0.000 0.980 199 Y HN 0.200 nan 8.280 nan 0.000 0.540 200 M N 2.154 121.526 119.600 -0.379 0.000 2.254 200 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 200 M C 1.924 178.185 176.300 -0.066 0.000 1.066 200 M CA 1.806 56.952 55.300 -0.256 0.000 1.123 200 M CB -0.438 31.905 32.600 -0.429 0.000 1.388 200 M HN 0.431 nan 8.290 nan 0.000 0.425 201 K N -1.083 119.275 120.400 -0.071 0.000 2.486 201 K HA -0.054 4.266 4.320 -0.000 0.000 0.194 201 K C 1.179 177.779 176.600 -0.001 0.000 1.033 201 K CA 0.826 57.093 56.287 -0.033 0.000 1.004 201 K CB -0.241 32.233 32.500 -0.043 0.000 0.798 201 K HN 0.337 nan 8.250 nan 0.000 0.495 202 K N 0.782 121.197 120.400 0.025 0.000 2.404 202 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 202 K C 0.122 176.755 176.600 0.054 0.000 1.023 202 K CA 0.024 56.334 56.287 0.038 0.000 1.094 202 K CB 0.413 32.942 32.500 0.049 0.000 0.841 202 K HN 0.115 nan 8.250 nan 0.000 0.523 203 Q N 1.536 121.381 119.800 0.076 0.000 2.295 203 Q HA 0.073 4.413 4.340 -0.000 0.000 0.259 203 Q C -1.708 174.321 176.000 0.048 0.000 0.976 203 Q CA -1.465 54.386 55.803 0.080 0.000 0.923 203 Q CB 1.145 29.960 28.738 0.129 0.000 1.185 203 Q HN 0.059 nan 8.270 nan 0.000 0.410 204 P HA -0.123 nan 4.420 nan 0.000 0.220 204 P C 0.332 177.648 177.300 0.027 0.000 1.148 204 P CA 1.246 64.361 63.100 0.025 0.000 0.803 204 P CB 0.624 32.336 31.700 0.020 0.000 0.782 205 D N -1.187 119.235 120.400 0.036 0.000 2.448 205 D HA 0.122 4.762 4.640 -0.000 0.000 0.256 205 D C 0.883 177.208 176.300 0.041 0.000 1.108 205 D CA -0.144 53.877 54.000 0.035 0.000 0.848 205 D CB 0.466 41.288 40.800 0.035 0.000 1.281 205 D HN 0.146 nan 8.370 nan 0.000 0.509 206 I N -0.951 119.652 120.570 0.056 0.000 2.982 206 I HA 0.722 4.892 4.170 -0.000 0.000 0.312 206 I C -0.417 175.732 176.117 0.054 0.000 1.041 206 I CA -0.645 60.693 61.300 0.063 0.000 1.053 206 I CB 2.096 40.151 38.000 0.092 0.000 1.248 206 I HN -0.091 nan 8.210 nan 0.000 0.471 207 T N -1.045 113.537 114.554 0.048 0.000 2.864 207 T HA 0.353 4.703 4.350 -0.000 0.000 0.299 207 T C 0.203 174.918 174.700 0.024 0.000 1.166 207 T CA -0.742 61.371 62.100 0.022 0.000 1.007 207 T CB 1.473 70.350 68.868 0.014 0.000 1.219 207 T HN 0.756 nan 8.240 nan 0.000 0.506 208 N N 0.563 119.262 118.700 -0.002 0.000 2.094 208 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 208 N C 1.951 177.485 175.510 0.040 0.000 1.023 208 N CA 1.537 54.592 53.050 0.008 0.000 0.857 208 N CB -0.188 38.291 38.487 -0.012 0.000 1.013 208 N HN 0.540 nan 8.380 nan 0.000 0.426 209 S N 0.834 116.553 115.700 0.032 0.000 2.370 209 S HA -0.117 4.353 4.470 -0.000 0.000 0.226 209 S C 1.934 176.568 174.600 0.057 0.000 1.033 209 S CA 1.104 59.330 58.200 0.043 0.000 1.011 209 S CB -0.169 63.045 63.200 0.022 0.000 0.852 209 S HN 0.309 nan 8.310 nan 0.000 0.457 210 M N 0.640 120.271 119.600 0.051 0.000 2.159 210 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 210 M C 2.413 178.761 176.300 0.079 0.000 1.063 210 M CA 1.260 56.594 55.300 0.057 0.000 1.110 210 M CB -0.385 32.246 32.600 0.052 0.000 1.374 210 M HN 0.214 nan 8.290 nan 0.000 0.411 211 R N 0.744 121.298 120.500 0.090 0.000 2.075 211 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 211 R C 2.221 178.588 176.300 0.111 0.000 1.126 211 R CA 1.535 57.702 56.100 0.112 0.000 0.963 211 R CB -0.230 30.142 30.300 0.120 0.000 0.858 211 R HN 0.342 nan 8.270 nan 0.000 0.435 212 A N 1.252 124.136 122.820 0.107 0.000 1.902 212 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 212 A C 2.157 179.817 177.584 0.127 0.000 1.181 212 A CA 1.466 53.577 52.037 0.122 0.000 0.623 212 A CB -0.526 18.572 19.000 0.162 0.000 0.818 212 A HN 0.368 nan 8.150 nan 0.000 0.443 213 I N -0.852 119.790 120.570 0.120 0.000 2.226 213 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 213 I C 2.466 178.681 176.117 0.163 0.000 1.100 213 I CA 1.364 62.738 61.300 0.122 0.000 1.374 213 I CB -0.297 37.751 38.000 0.080 0.000 1.057 213 I HN 0.432 nan 8.210 nan 0.000 0.413 214 L N 0.412 121.729 121.223 0.156 0.000 2.046 214 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 214 L C 2.362 179.401 176.870 0.283 0.000 1.077 214 L CA 1.732 56.709 54.840 0.228 0.000 0.747 214 L CB -0.325 41.840 42.059 0.177 0.000 0.896 214 L HN -0.054 nan 8.230 nan 0.000 0.432 215 V N -0.167 119.851 119.914 0.174 0.000 2.358 215 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 215 V C 2.257 178.411 176.094 0.100 0.000 1.047 215 V CA 1.942 64.309 62.300 0.112 0.000 1.035 215 V CB -0.780 31.073 31.823 0.049 0.000 0.658 215 V HN 0.587 nan 8.190 nan 0.000 0.452 216 D N -1.223 119.247 120.400 0.117 0.000 2.149 216 D HA -0.273 4.367 4.640 -0.000 0.000 0.198 216 D C 1.876 178.271 176.300 0.157 0.000 0.990 216 D CA 1.459 55.521 54.000 0.104 0.000 0.839 216 D CB -0.179 40.687 40.800 0.109 0.000 0.948 216 D HN 0.557 nan 8.370 nan 0.000 0.460 217 W N 0.855 122.175 121.300 0.033 0.000 2.358 217 W HA -0.074 4.586 4.660 -0.000 0.000 0.303 217 W C 1.690 178.231 176.519 0.037 0.000 1.208 217 W CA 1.124 58.490 57.345 0.036 0.000 1.274 217 W CB -0.484 29.004 29.460 0.047 0.000 1.138 217 W HN 0.014 nan 8.180 nan 0.000 0.515 218 L N -0.124 121.055 121.223 -0.074 0.000 2.046 218 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 218 L C 2.311 179.048 176.870 -0.221 0.000 1.077 218 L CA 1.390 56.059 54.840 -0.285 0.000 0.747 218 L CB -1.306 40.715 42.059 -0.064 0.000 0.896 218 L HN -0.138 nan 8.230 nan 0.000 0.432 219 V N -0.114 119.742 119.914 -0.097 0.000 2.287 219 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 219 V C 2.404 178.443 176.094 -0.092 0.000 1.053 219 V CA 1.916 64.183 62.300 -0.055 0.000 1.027 219 V CB -0.509 31.316 31.823 0.003 0.000 0.646 219 V HN 0.474 nan 8.190 nan 0.000 0.447 220 E N -0.215 119.909 120.200 -0.126 0.000 2.058 220 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 220 E C 2.282 178.723 176.600 -0.266 0.000 0.997 220 E CA 1.673 57.986 56.400 -0.145 0.000 0.801 220 E CB -0.270 29.375 29.700 -0.092 0.000 0.746 220 E HN 0.456 nan 8.360 nan 0.000 0.450 221 V N 0.843 120.481 119.914 -0.461 0.000 2.332 221 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 221 V C 2.348 178.239 176.094 -0.339 0.000 1.055 221 V CA 2.056 64.035 62.300 -0.535 0.000 1.038 221 V CB -1.006 30.407 31.823 -0.684 0.000 0.651 221 V HN 0.432 nan 8.190 nan 0.000 0.450 222 G N -0.753 107.934 108.800 -0.188 0.000 2.422 222 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 222 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 222 G C 1.487 176.362 174.900 -0.042 0.000 1.146 222 G CA 0.590 45.657 45.100 -0.055 0.000 0.769 222 G HN 0.463 nan 8.290 nan 0.000 0.547 223 E N 0.631 120.787 120.200 -0.073 0.000 2.106 223 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 223 E C 2.550 179.101 176.600 -0.082 0.000 0.984 223 E CA 0.542 56.911 56.400 -0.051 0.000 0.806 223 E CB -0.168 29.507 29.700 -0.041 0.000 0.750 223 E HN 0.345 nan 8.360 nan 0.000 0.458 224 E N -0.082 120.008 120.200 -0.184 0.000 2.051 224 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 224 E C 1.568 178.097 176.600 -0.119 0.000 0.991 224 E CA 0.959 57.209 56.400 -0.249 0.000 0.799 224 E CB -0.283 29.102 29.700 -0.525 0.000 0.748 224 E HN 0.512 nan 8.360 nan 0.000 0.449 225 Y N 0.363 120.613 120.300 -0.084 0.000 2.493 225 Y HA 0.075 4.625 4.550 -0.000 0.000 0.275 225 Y C 0.135 176.008 175.900 -0.045 0.000 1.183 225 Y CA -0.702 57.346 58.100 -0.088 0.000 1.258 225 Y CB 0.531 38.900 38.460 -0.153 0.000 1.108 225 Y HN -0.222 nan 8.280 nan 0.000 0.521 226 K N 0.613 121.071 120.400 0.097 0.000 3.148 226 K HA -0.205 4.115 4.320 -0.000 0.000 0.267 226 K C -0.661 175.988 176.600 0.082 0.000 0.996 226 K CA 0.611 56.937 56.287 0.065 0.000 0.737 226 K CB -2.161 30.370 32.500 0.052 0.000 1.308 226 K HN 0.492 nan 8.250 nan 0.000 0.470 227 L N 0.771 122.051 121.223 0.095 0.000 2.421 227 L HA 0.173 4.513 4.340 -0.000 0.000 0.263 227 L C 1.361 178.292 176.870 0.102 0.000 1.122 227 L CA -0.759 54.147 54.840 0.109 0.000 0.804 227 L CB 0.493 42.631 42.059 0.132 0.000 1.150 227 L HN 0.064 nan 8.230 nan 0.000 0.457 228 Q N 1.013 120.877 119.800 0.107 0.000 2.394 228 Q HA 0.050 4.390 4.340 -0.000 0.000 0.248 228 Q C 0.522 176.601 176.000 0.132 0.000 0.992 228 Q CA -0.125 55.745 55.803 0.111 0.000 0.888 228 Q CB 0.521 29.318 28.738 0.099 0.000 1.257 228 Q HN 0.463 nan 8.270 nan 0.000 0.462 229 N N 1.528 120.323 118.700 0.158 0.000 2.120 229 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 229 N C 1.413 177.048 175.510 0.208 0.000 1.024 229 N CA 1.248 54.424 53.050 0.209 0.000 0.852 229 N CB -0.042 38.583 38.487 0.230 0.000 1.003 229 N HN 0.572 nan 8.380 nan 0.000 0.424 230 E N 0.438 120.703 120.200 0.109 0.000 2.130 230 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 230 E C 1.538 178.204 176.600 0.110 0.000 0.998 230 E CA 1.626 58.069 56.400 0.073 0.000 0.806 230 E CB -0.525 29.210 29.700 0.057 0.000 0.738 230 E HN 0.302 nan 8.360 nan 0.000 0.459 231 T N 0.916 115.538 114.554 0.113 0.000 2.652 231 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 231 T C 1.719 176.444 174.700 0.042 0.000 1.039 231 T CA 1.402 63.557 62.100 0.091 0.000 1.153 231 T CB -0.550 68.388 68.868 0.116 0.000 0.863 231 T HN 0.211 nan 8.240 nan 0.000 0.428 232 L N 1.053 122.319 121.223 0.072 0.000 1.990 232 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 232 L C 2.358 179.208 176.870 -0.033 0.000 1.072 232 L CA 1.958 56.809 54.840 0.019 0.000 0.755 232 L CB -0.937 41.146 42.059 0.040 0.000 0.889 232 L HN 0.415 nan 8.230 nan 0.000 0.432 233 H N -0.740 118.296 119.070 -0.057 0.000 2.352 233 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 233 H C 2.331 177.557 175.328 -0.170 0.000 1.097 233 H CA 2.062 58.062 56.048 -0.080 0.000 1.311 233 H CB -0.060 29.675 29.762 -0.046 0.000 1.377 233 H HN 0.383 nan 8.280 nan 0.000 0.504 234 L N 0.129 121.283 121.223 -0.116 0.000 2.056 234 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 234 L C 2.982 179.326 176.870 -0.876 0.000 1.078 234 L CA 0.805 55.367 54.840 -0.463 0.000 0.749 234 L CB -0.434 41.375 42.059 -0.418 0.000 0.901 234 L HN 0.223 nan 8.230 nan 0.000 0.433 235 A N -0.249 122.253 122.820 -0.529 0.000 1.883 235 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 235 A C 2.327 179.770 177.584 -0.235 0.000 1.186 235 A CA 1.927 53.730 52.037 -0.391 0.000 0.624 235 A CB -0.905 18.006 19.000 -0.148 0.000 0.822 235 A HN 0.192 nan 8.150 nan 0.000 0.444 236 V N 1.379 121.193 119.914 -0.167 0.000 2.332 236 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 236 V C 2.546 178.614 176.094 -0.043 0.000 1.055 236 V CA 2.158 64.413 62.300 -0.076 0.000 1.038 236 V CB -1.042 30.727 31.823 -0.091 0.000 0.651 236 V HN 0.769 nan 8.190 nan 0.000 0.450 237 N N -0.125 118.516 118.700 -0.099 0.000 2.036 237 N HA -0.242 4.498 4.740 -0.000 0.000 0.195 237 N C 1.972 177.548 175.510 0.111 0.000 1.037 237 N CA 2.154 55.197 53.050 -0.013 0.000 0.855 237 N CB -0.238 38.215 38.487 -0.057 0.000 1.033 237 N HN 0.485 nan 8.380 nan 0.000 0.423 238 Y N 1.429 121.710 120.300 -0.031 0.000 2.181 238 Y HA -0.050 4.500 4.550 -0.000 0.000 0.288 238 Y C 2.570 178.463 175.900 -0.012 0.000 1.146 238 Y CA 0.327 58.401 58.100 -0.044 0.000 1.164 238 Y CB -0.922 37.485 38.460 -0.087 0.000 0.982 238 Y HN 0.077 nan 8.280 nan 0.000 0.515 239 I N -0.078 120.576 120.570 0.141 0.000 2.142 239 I HA -0.303 3.867 4.170 -0.000 0.000 0.240 239 I C 2.061 178.224 176.117 0.077 0.000 1.078 239 I CA 1.707 63.061 61.300 0.090 0.000 1.343 239 I CB -0.389 37.651 38.000 0.067 0.000 1.046 239 I HN 0.093 nan 8.210 nan 0.000 0.405 240 D N 0.572 121.012 120.400 0.066 0.000 2.178 240 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 240 D C 2.378 178.604 176.300 -0.123 0.000 0.980 240 D CA 1.154 55.165 54.000 0.019 0.000 0.842 240 D CB -0.106 40.783 40.800 0.148 0.000 0.948 240 D HN 0.290 nan 8.370 nan 0.000 0.472 241 R N -0.652 119.845 120.500 -0.005 0.000 2.073 241 R HA -0.028 4.312 4.340 -0.000 0.000 0.229 241 R C 2.243 178.511 176.300 -0.053 0.000 1.120 241 R CA 0.486 56.571 56.100 -0.025 0.000 0.967 241 R CB -0.393 29.930 30.300 0.039 0.000 0.862 241 R HN 0.144 nan 8.270 nan 0.000 0.436 242 F N 1.428 121.298 119.950 -0.134 0.000 2.126 242 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 242 F C 1.759 177.439 175.800 -0.199 0.000 1.096 242 F CA 1.438 59.356 58.000 -0.136 0.000 1.255 242 F CB -0.014 38.928 39.000 -0.096 0.000 0.997 242 F HN -0.080 nan 8.300 nan 0.000 0.479 243 L N -0.773 120.377 121.223 -0.120 0.000 2.362 243 L HA -0.164 4.176 4.340 -0.000 0.000 0.219 243 L C 2.237 178.730 176.870 -0.628 0.000 1.134 243 L CA 0.864 55.484 54.840 -0.366 0.000 0.807 243 L CB -0.787 40.996 42.059 -0.461 0.000 0.927 243 L HN 0.074 nan 8.230 nan 0.000 0.447 244 S N -0.485 114.847 115.700 -0.614 0.000 2.474 244 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 244 S C 1.652 176.133 174.600 -0.198 0.000 0.997 244 S CA 1.303 59.288 58.200 -0.358 0.000 0.949 244 S CB 0.003 63.084 63.200 -0.198 0.000 0.766 244 S HN 0.638 nan 8.310 nan 0.000 0.517 245 S N -0.899 114.643 115.700 -0.263 0.000 2.893 245 S HA 0.420 4.890 4.470 -0.000 0.000 0.258 245 S C -0.038 174.385 174.600 -0.296 0.000 1.034 245 S CA -0.573 57.491 58.200 -0.227 0.000 1.167 245 S CB 0.305 63.382 63.200 -0.205 0.000 1.137 245 S HN 0.099 nan 8.310 nan 0.000 0.650 246 M N 2.117 121.487 119.600 -0.383 0.000 2.204 246 M HA 0.491 4.971 4.480 -0.000 0.000 0.293 246 M C -0.720 175.475 176.300 -0.175 0.000 0.994 246 M CA -0.325 54.748 55.300 -0.379 0.000 0.925 246 M CB 1.421 33.521 32.600 -0.834 0.000 1.577 246 M HN -0.012 nan 8.290 nan 0.000 0.439 247 S N 2.116 117.764 115.700 -0.087 0.000 2.533 247 S HA 0.495 4.965 4.470 -0.000 0.000 0.282 247 S C -0.018 174.598 174.600 0.026 0.000 1.304 247 S CA -0.370 57.822 58.200 -0.013 0.000 1.063 247 S CB 0.377 63.574 63.200 -0.005 0.000 0.881 247 S HN 0.476 nan 8.310 nan 0.000 0.493 248 V N 4.619 124.571 119.914 0.064 0.000 2.789 248 V HA 0.414 4.534 4.120 -0.000 0.000 0.311 248 V C -0.614 175.524 176.094 0.073 0.000 1.073 248 V CA -0.963 61.392 62.300 0.090 0.000 0.921 248 V CB 1.878 33.786 31.823 0.142 0.000 1.009 248 V HN 0.559 nan 8.190 nan 0.000 0.426 249 L N 3.482 124.744 121.223 0.064 0.000 2.399 249 L HA 0.518 4.858 4.340 -0.000 0.000 0.266 249 L C 1.703 178.608 176.870 0.059 0.000 1.114 249 L CA 0.213 55.085 54.840 0.055 0.000 0.804 249 L CB 0.609 42.696 42.059 0.047 0.000 1.146 249 L HN 0.571 nan 8.230 nan 0.000 0.451 250 R N 2.004 122.534 120.500 0.050 0.000 2.191 250 R HA -0.261 4.079 4.340 -0.000 0.000 0.248 250 R C 1.601 177.935 176.300 0.056 0.000 1.127 250 R CA 1.936 58.063 56.100 0.046 0.000 0.943 250 R CB -0.775 29.543 30.300 0.030 0.000 0.891 250 R HN 0.954 nan 8.270 nan 0.000 0.439 251 G N 0.154 108.991 108.800 0.062 0.000 2.598 251 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 251 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 251 G C 1.185 176.188 174.900 0.171 0.000 1.131 251 G CA 0.350 45.502 45.100 0.087 0.000 0.785 251 G HN 0.135 nan 8.290 nan 0.000 0.539 252 K N -0.431 120.040 120.400 0.118 0.000 2.360 252 K HA 0.241 4.561 4.320 -0.000 0.000 0.196 252 K C 1.979 178.595 176.600 0.027 0.000 1.049 252 K CA -0.365 55.966 56.287 0.074 0.000 1.049 252 K CB -0.012 32.510 32.500 0.037 0.000 0.881 252 K HN 0.279 nan 8.250 nan 0.000 0.542 253 L N 2.275 123.536 121.223 0.063 0.000 2.043 253 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 253 L C 2.308 179.203 176.870 0.041 0.000 1.075 253 L CA 1.963 56.837 54.840 0.056 0.000 0.752 253 L CB -0.353 41.748 42.059 0.070 0.000 0.891 253 L HN 0.233 nan 8.230 nan 0.000 0.432 254 Q N -1.413 118.430 119.800 0.073 0.000 2.172 254 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 254 Q C 2.196 178.229 176.000 0.054 0.000 0.964 254 Q CA 1.267 57.118 55.803 0.081 0.000 0.855 254 Q CB -0.093 28.674 28.738 0.049 0.000 0.918 254 Q HN 0.522 nan 8.270 nan 0.000 0.444 255 L N 0.101 121.187 121.223 -0.228 0.000 2.046 255 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 255 L C 2.111 178.801 176.870 -0.300 0.000 1.077 255 L CA 1.463 55.929 54.840 -0.623 0.000 0.747 255 L CB -0.674 40.788 42.059 -0.995 0.000 0.896 255 L HN 0.039 nan 8.230 nan 0.000 0.432 256 V N 0.043 119.816 119.914 -0.236 0.000 2.287 256 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 256 V C 2.616 178.611 176.094 -0.164 0.000 1.053 256 V CA 1.881 64.009 62.300 -0.287 0.000 1.027 256 V CB -1.668 29.992 31.823 -0.270 0.000 0.646 256 V HN 0.627 nan 8.190 nan 0.000 0.447 257 G N -0.751 108.040 108.800 -0.014 0.000 2.422 257 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 257 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 257 G C 1.685 176.658 174.900 0.122 0.000 1.146 257 G CA 1.526 46.686 45.100 0.100 0.000 0.769 257 G HN 0.480 nan 8.290 nan 0.000 0.547 258 T N 1.487 116.135 114.554 0.156 0.000 2.777 258 T HA 0.074 4.424 4.350 -0.000 0.000 0.266 258 T C 2.823 177.452 174.700 -0.118 0.000 1.040 258 T CA 1.373 63.563 62.100 0.150 0.000 1.141 258 T CB -0.302 68.713 68.868 0.246 0.000 0.868 258 T HN 0.358 nan 8.240 nan 0.000 0.444 259 A N 1.363 124.091 122.820 -0.153 0.000 1.930 259 A HA 0.210 4.530 4.320 -0.000 0.000 0.217 259 A C 2.609 180.072 177.584 -0.202 0.000 1.175 259 A CA 1.709 53.615 52.037 -0.218 0.000 0.627 259 A CB -0.993 17.865 19.000 -0.237 0.000 0.815 259 A HN 0.493 nan 8.150 nan 0.000 0.443 260 A N -1.092 121.647 122.820 -0.134 0.000 1.902 260 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 260 A C 2.151 179.725 177.584 -0.017 0.000 1.181 260 A CA 2.176 54.208 52.037 -0.008 0.000 0.623 260 A CB -0.471 18.538 19.000 0.015 0.000 0.818 260 A HN 0.482 nan 8.150 nan 0.000 0.443 261 M N -0.708 118.828 119.600 -0.106 0.000 2.117 261 M HA -0.064 4.416 4.480 -0.000 0.000 0.262 261 M C 1.892 177.996 176.300 -0.326 0.000 1.065 261 M CA 1.489 56.715 55.300 -0.124 0.000 1.114 261 M CB -0.704 31.883 32.600 -0.022 0.000 1.361 261 M HN 0.378 nan 8.290 nan 0.000 0.408 262 L N -0.321 120.456 121.223 -0.743 0.000 2.042 262 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 262 L C 2.057 178.778 176.870 -0.249 0.000 1.076 262 L CA 1.901 56.232 54.840 -0.847 0.000 0.749 262 L CB -0.818 40.757 42.059 -0.807 0.000 0.893 262 L HN 0.399 nan 8.230 nan 0.000 0.432 263 L N -0.700 120.445 121.223 -0.131 0.000 2.056 263 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 263 L C 2.675 179.657 176.870 0.187 0.000 1.078 263 L CA 1.203 56.047 54.840 0.007 0.000 0.749 263 L CB -0.838 41.191 42.059 -0.050 0.000 0.901 263 L HN 0.384 nan 8.230 nan 0.000 0.433 264 A N -0.865 122.102 122.820 0.244 0.000 1.940 264 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 264 A C 2.484 180.199 177.584 0.218 0.000 1.176 264 A CA 2.126 54.304 52.037 0.235 0.000 0.631 264 A CB -0.558 18.439 19.000 -0.005 0.000 0.814 264 A HN 0.393 nan 8.150 nan 0.000 0.446 265 S N -0.295 115.499 115.700 0.156 0.000 2.368 265 S HA -0.123 4.346 4.470 -0.000 0.000 0.224 265 S C 1.933 176.634 174.600 0.169 0.000 1.029 265 S CA 1.473 59.783 58.200 0.183 0.000 0.988 265 S CB -0.214 63.138 63.200 0.253 0.000 0.838 265 S HN 0.630 nan 8.310 nan 0.000 0.462 266 K N 0.123 120.613 120.400 0.149 0.000 2.097 266 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 266 K C 1.833 178.528 176.600 0.158 0.000 1.049 266 K CA 1.236 57.602 56.287 0.131 0.000 0.933 266 K CB -0.253 32.307 32.500 0.100 0.000 0.717 266 K HN 0.360 nan 8.250 nan 0.000 0.442 267 F N 1.655 121.652 119.950 0.078 0.000 2.187 267 F HA -0.126 4.401 4.527 -0.000 0.000 0.295 267 F C 2.276 178.118 175.800 0.070 0.000 1.091 267 F CA 1.436 59.485 58.000 0.082 0.000 1.308 267 F CB 0.228 39.305 39.000 0.128 0.000 1.030 267 F HN -0.087 nan 8.300 nan 0.000 0.487 268 E N 0.012 120.320 120.200 0.181 0.000 2.244 268 E HA 0.046 4.396 4.350 -0.000 0.000 0.196 268 E C 0.392 177.014 176.600 0.038 0.000 0.939 268 E CA 0.148 56.601 56.400 0.089 0.000 0.884 268 E CB -0.113 29.724 29.700 0.229 0.000 0.850 268 E HN 0.147 nan 8.360 nan 0.000 0.481 269 E N 0.638 120.887 120.200 0.082 0.000 2.383 269 E HA 0.043 4.393 4.350 -0.000 0.000 0.264 269 E C 1.259 177.887 176.600 0.047 0.000 1.050 269 E CA 0.046 56.495 56.400 0.082 0.000 0.896 269 E CB 0.923 30.699 29.700 0.127 0.000 0.982 269 E HN 0.258 nan 8.360 nan 0.000 0.424 270 I N 0.995 121.586 120.570 0.035 0.000 2.439 270 I HA -0.197 3.973 4.170 -0.000 0.000 0.251 270 I C 0.379 176.507 176.117 0.018 0.000 1.139 270 I CA 1.006 62.290 61.300 -0.026 0.000 1.438 270 I CB 0.166 38.117 38.000 -0.082 0.000 1.085 270 I HN 0.317 nan 8.210 nan 0.000 0.427 271 Y N 2.515 122.820 120.300 0.007 0.000 2.681 271 Y HA 0.357 4.907 4.550 -0.000 0.000 0.347 271 Y C -2.301 173.607 175.900 0.014 0.000 1.029 271 Y CA -3.899 54.203 58.100 0.004 0.000 1.279 271 Y CB 0.304 38.761 38.460 -0.006 0.000 1.096 271 Y HN -0.044 nan 8.280 nan 0.000 0.580 272 P HA 0.209 nan 4.420 nan 0.000 0.271 272 P C -2.610 174.733 177.300 0.072 0.000 1.216 272 P CA -1.208 61.981 63.100 0.149 0.000 0.771 272 P CB 0.709 32.501 31.700 0.153 0.000 0.864 273 P HA 0.005 nan 4.420 nan 0.000 0.267 273 P C 0.174 177.468 177.300 -0.009 0.000 1.201 273 P CA 0.179 63.172 63.100 -0.178 0.000 0.775 273 P CB 0.323 31.679 31.700 -0.573 0.000 0.854 274 E N 0.550 120.690 120.200 -0.099 0.000 2.349 274 E HA 0.101 4.451 4.350 -0.000 0.000 0.262 274 E C 0.606 177.227 176.600 0.036 0.000 1.088 274 E CA -0.894 55.494 56.400 -0.021 0.000 0.899 274 E CB 0.345 30.006 29.700 -0.065 0.000 1.044 274 E HN 0.044 nan 8.360 nan 0.000 0.420 275 V N 1.763 121.716 119.914 0.065 0.000 2.317 275 V HA -0.395 3.725 4.120 -0.000 0.000 0.251 275 V C 2.440 178.523 176.094 -0.020 0.000 1.065 275 V CA 2.601 64.957 62.300 0.093 0.000 1.049 275 V CB -1.360 30.482 31.823 0.030 0.000 0.651 275 V HN 0.893 nan 8.190 nan 0.000 0.450 276 A N -0.051 122.657 122.820 -0.187 0.000 1.903 276 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 276 A C 2.198 179.248 177.584 -0.890 0.000 1.191 276 A CA 2.286 54.012 52.037 -0.519 0.000 0.638 276 A CB -0.587 18.107 19.000 -0.511 0.000 0.823 276 A HN 0.679 nan 8.150 nan 0.000 0.451 277 E N -1.440 118.406 120.200 -0.590 0.000 2.153 277 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 277 E C 1.697 178.185 176.600 -0.187 0.000 0.988 277 E CA 1.203 57.349 56.400 -0.422 0.000 0.811 277 E CB -0.298 29.055 29.700 -0.579 0.000 0.746 277 E HN 0.733 nan 8.360 nan 0.000 0.466 278 F N 0.485 120.417 119.950 -0.031 0.000 2.206 278 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 278 F C 2.334 178.221 175.800 0.145 0.000 1.090 278 F CA 0.561 58.634 58.000 0.121 0.000 1.323 278 F CB -0.344 38.703 39.000 0.078 0.000 1.028 278 F HN -0.163 nan 8.300 nan 0.000 0.492 279 V N -0.990 119.033 119.914 0.182 0.000 2.515 279 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 279 V C 1.997 178.239 176.094 0.247 0.000 1.058 279 V CA 1.620 64.025 62.300 0.175 0.000 1.064 279 V CB -1.067 30.794 31.823 0.062 0.000 0.675 279 V HN 0.391 nan 8.190 nan 0.000 0.461 280 Y N 0.532 120.939 120.300 0.178 0.000 2.181 280 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 280 Y C 2.364 178.368 175.900 0.174 0.000 1.146 280 Y CA 1.339 59.526 58.100 0.145 0.000 1.164 280 Y CB -0.312 38.223 38.460 0.125 0.000 0.982 280 Y HN 0.396 nan 8.280 nan 0.000 0.515 281 I N -1.855 118.955 120.570 0.400 0.000 3.251 281 I HA -0.067 4.103 4.170 -0.000 0.000 0.277 281 I C 1.819 178.234 176.117 0.497 0.000 1.268 281 I CA 1.225 62.748 61.300 0.372 0.000 1.449 281 I CB -1.163 36.992 38.000 0.259 0.000 1.083 281 I HN 0.021 nan 8.210 nan 0.000 0.464 282 T N -3.182 111.629 114.554 0.429 0.000 3.169 282 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 282 T C 0.660 175.413 174.700 0.087 0.000 1.111 282 T CA 0.075 62.336 62.100 0.268 0.000 1.010 282 T CB -0.732 68.336 68.868 0.332 0.000 0.984 282 T HN 0.423 nan 8.240 nan 0.000 0.537 283 D N 2.425 122.913 120.400 0.145 0.000 2.689 283 D HA -0.141 4.499 4.640 -0.000 0.000 0.237 283 D C -0.459 175.862 176.300 0.034 0.000 1.148 283 D CA 1.030 55.077 54.000 0.080 0.000 0.656 283 D CB -1.336 39.479 40.800 0.025 0.000 1.050 283 D HN 0.539 nan 8.370 nan 0.000 0.426 284 D N -2.007 118.441 120.400 0.079 0.000 2.882 284 D HA -0.198 4.442 4.640 -0.000 0.000 0.229 284 D C 1.210 177.476 176.300 -0.056 0.000 1.167 284 D CA 1.478 55.508 54.000 0.049 0.000 0.759 284 D CB -1.460 39.374 40.800 0.057 0.000 1.088 284 D HN 0.410 nan 8.370 nan 0.000 0.425 285 T N -1.408 113.035 114.554 -0.185 0.000 2.788 285 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 285 T C 0.725 175.134 174.700 -0.485 0.000 1.044 285 T CA 1.236 63.055 62.100 -0.468 0.000 1.139 285 T CB 0.044 68.398 68.868 -0.856 0.000 0.867 285 T HN 0.276 nan 8.240 nan 0.000 0.454 286 Y N 0.195 120.519 120.300 0.040 0.000 2.598 286 Y HA 0.501 5.051 4.550 -0.000 0.000 0.340 286 Y C 0.485 176.413 175.900 0.047 0.000 1.038 286 Y CA -1.584 56.539 58.100 0.037 0.000 1.100 286 Y CB 0.742 39.224 38.460 0.037 0.000 1.281 286 Y HN -0.240 nan 8.280 nan 0.000 0.488 287 T N 0.701 115.385 114.554 0.216 0.000 2.904 287 T HA 0.144 4.494 4.350 -0.000 0.000 0.290 287 T C 1.180 175.944 174.700 0.106 0.000 1.018 287 T CA -0.784 61.392 62.100 0.127 0.000 1.075 287 T CB 1.072 69.994 68.868 0.090 0.000 0.986 287 T HN 0.608 nan 8.240 nan 0.000 0.523 288 K N 1.127 121.572 120.400 0.075 0.000 2.113 288 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 288 K C 2.232 178.853 176.600 0.036 0.000 1.047 288 K CA 1.524 57.839 56.287 0.047 0.000 0.928 288 K CB -0.020 32.497 32.500 0.028 0.000 0.716 288 K HN 0.504 nan 8.250 nan 0.000 0.446 289 K N 0.699 121.122 120.400 0.038 0.000 2.002 289 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 289 K C 2.085 178.694 176.600 0.014 0.000 1.048 289 K CA 1.802 58.105 56.287 0.025 0.000 0.930 289 K CB -0.024 32.492 32.500 0.026 0.000 0.714 289 K HN 0.171 nan 8.250 nan 0.000 0.438 290 Q N 0.061 119.876 119.800 0.025 0.000 2.077 290 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 290 Q C 2.148 178.118 176.000 -0.050 0.000 0.989 290 Q CA 1.981 57.780 55.803 -0.006 0.000 0.853 290 Q CB -0.098 28.654 28.738 0.024 0.000 0.907 290 Q HN 0.193 nan 8.270 nan 0.000 0.418 291 V N 0.531 120.429 119.914 -0.028 0.000 2.407 291 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 291 V C 2.045 178.105 176.094 -0.057 0.000 1.055 291 V CA 1.215 63.481 62.300 -0.057 0.000 1.049 291 V CB -0.352 31.473 31.823 0.003 0.000 0.662 291 V HN 0.286 nan 8.190 nan 0.000 0.455 292 L N -0.404 120.806 121.223 -0.023 0.000 2.179 292 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 292 L C 2.503 179.376 176.870 0.005 0.000 1.096 292 L CA 1.609 56.443 54.840 -0.010 0.000 0.779 292 L CB -0.865 41.200 42.059 0.010 0.000 0.922 292 L HN 0.237 nan 8.230 nan 0.000 0.443 293 R N -1.656 118.839 120.500 -0.009 0.000 2.115 293 R HA -0.133 4.207 4.340 -0.000 0.000 0.226 293 R C 2.026 178.315 176.300 -0.018 0.000 1.100 293 R CA 1.311 57.403 56.100 -0.015 0.000 0.980 293 R CB -0.331 29.946 30.300 -0.039 0.000 0.875 293 R HN 0.238 nan 8.270 nan 0.000 0.445 294 M N 1.171 120.732 119.600 -0.066 0.000 2.288 294 M HA -0.084 4.396 4.480 -0.000 0.000 0.266 294 M C 1.928 178.151 176.300 -0.128 0.000 1.072 294 M CA 1.556 56.786 55.300 -0.116 0.000 1.132 294 M CB -0.034 32.448 32.600 -0.196 0.000 1.386 294 M HN 0.032 nan 8.290 nan 0.000 0.432 295 E N -1.237 118.901 120.200 -0.103 0.000 2.085 295 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 295 E C 1.966 178.506 176.600 -0.099 0.000 0.994 295 E CA 1.777 58.101 56.400 -0.127 0.000 0.801 295 E CB -0.316 29.322 29.700 -0.103 0.000 0.743 295 E HN 0.793 nan 8.360 nan 0.000 0.453 296 H N -0.412 118.589 119.070 -0.115 0.000 2.290 296 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 296 H C 2.207 177.487 175.328 -0.081 0.000 1.087 296 H CA 1.704 57.702 56.048 -0.084 0.000 1.291 296 H CB -0.067 29.676 29.762 -0.032 0.000 1.369 296 H HN 0.213 nan 8.280 nan 0.000 0.492 297 L N 0.228 121.555 121.223 0.174 0.000 2.042 297 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 297 L C 2.281 179.238 176.870 0.145 0.000 1.076 297 L CA 1.306 56.242 54.840 0.161 0.000 0.749 297 L CB -0.639 41.501 42.059 0.136 0.000 0.893 297 L HN 0.259 nan 8.230 nan 0.000 0.432 298 V N -0.577 119.329 119.914 -0.012 0.000 2.343 298 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 298 V C 2.579 178.586 176.094 -0.144 0.000 1.051 298 V CA 1.826 64.088 62.300 -0.063 0.000 1.036 298 V CB -0.545 31.091 31.823 -0.313 0.000 0.654 298 V HN 0.424 nan 8.190 nan 0.000 0.451 299 L N -0.096 120.945 121.223 -0.303 0.000 2.012 299 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 299 L C 2.639 179.286 176.870 -0.372 0.000 1.073 299 L CA 2.133 56.614 54.840 -0.597 0.000 0.748 299 L CB -0.616 40.869 42.059 -0.957 0.000 0.891 299 L HN 0.338 nan 8.230 nan 0.000 0.431 300 K N 0.102 120.426 120.400 -0.126 0.000 1.991 300 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 300 K C 2.016 178.627 176.600 0.019 0.000 1.049 300 K CA 1.935 58.240 56.287 0.030 0.000 0.932 300 K CB -0.153 32.418 32.500 0.119 0.000 0.717 300 K HN 0.071 nan 8.250 nan 0.000 0.441 301 V N 1.736 121.672 119.914 0.037 0.000 2.332 301 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 301 V C 2.168 178.251 176.094 -0.019 0.000 1.055 301 V CA 1.613 63.915 62.300 0.004 0.000 1.038 301 V CB -0.286 31.546 31.823 0.014 0.000 0.651 301 V HN 0.356 nan 8.190 nan 0.000 0.450 302 L N 0.617 121.817 121.223 -0.039 0.000 2.591 302 L HA 0.068 4.408 4.340 -0.000 0.000 0.228 302 L C 1.304 178.131 176.870 -0.072 0.000 1.133 302 L CA 0.775 55.564 54.840 -0.084 0.000 0.880 302 L CB -0.807 41.141 42.059 -0.185 0.000 1.033 302 L HN 0.699 nan 8.230 nan 0.000 0.450 303 T N -3.576 110.963 114.554 -0.024 0.000 3.795 303 T HA -0.334 4.016 4.350 -0.000 0.000 0.370 303 T C 0.421 175.238 174.700 0.196 0.000 0.761 303 T CA 0.679 62.838 62.100 0.099 0.000 1.923 303 T CB -2.705 66.205 68.868 0.070 0.000 1.795 303 T HN 0.370 nan 8.240 nan 0.000 0.762 304 F N -1.241 118.647 119.950 -0.104 0.000 2.973 304 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 304 F C 0.560 176.291 175.800 -0.115 0.000 0.737 304 F CA 1.310 59.243 58.000 -0.112 0.000 1.151 304 F CB -1.387 37.570 39.000 -0.073 0.000 1.440 304 F HN 0.520 nan 8.300 nan 0.000 0.367 305 D N 1.907 122.295 120.400 -0.020 0.000 2.522 305 D HA 0.316 4.956 4.640 -0.000 0.000 0.218 305 D C 1.163 177.366 176.300 -0.163 0.000 1.149 305 D CA -0.048 53.926 54.000 -0.044 0.000 0.981 305 D CB 0.340 41.128 40.800 -0.019 0.000 1.041 305 D HN 0.331 nan 8.370 nan 0.000 0.518 306 L N 0.260 121.344 121.223 -0.232 0.000 2.616 306 L HA 0.201 4.541 4.340 -0.000 0.000 0.229 306 L C 1.442 177.985 176.870 -0.544 0.000 1.110 306 L CA 0.026 54.603 54.840 -0.439 0.000 0.884 306 L CB 0.317 42.057 42.059 -0.532 0.000 1.115 306 L HN 0.151 nan 8.230 nan 0.000 0.481 307 A N 1.315 123.912 122.820 -0.371 0.000 3.033 307 A HA 0.551 4.871 4.320 -0.000 0.000 0.250 307 A C 0.848 178.380 177.584 -0.087 0.000 1.633 307 A CA -0.150 51.731 52.037 -0.259 0.000 1.290 307 A CB -0.711 18.366 19.000 0.127 0.000 1.048 307 A HN 0.220 nan 8.150 nan 0.000 0.648 308 A N 1.303 124.068 122.820 -0.092 0.000 2.371 308 A HA 0.627 4.947 4.320 -0.000 0.000 0.257 308 A C -2.530 175.045 177.584 -0.014 0.000 1.089 308 A CA -1.399 50.627 52.037 -0.019 0.000 0.794 308 A CB -0.047 18.976 19.000 0.038 0.000 1.029 308 A HN 0.389 nan 8.150 nan 0.000 0.488 309 P HA 0.316 nan 4.420 nan 0.000 0.271 309 P C -0.090 177.252 177.300 0.069 0.000 1.216 309 P CA 0.156 63.261 63.100 0.009 0.000 0.776 309 P CB 1.027 32.769 31.700 0.070 0.000 0.881 310 T N -2.021 112.567 114.554 0.057 0.000 2.901 310 T HA 0.301 4.651 4.350 -0.000 0.000 0.293 310 T C 0.963 175.736 174.700 0.122 0.000 1.084 310 T CA -0.732 61.418 62.100 0.084 0.000 1.008 310 T CB 0.622 69.494 68.868 0.007 0.000 1.170 310 T HN -0.048 nan 8.240 nan 0.000 0.509 311 V N 1.507 121.495 119.914 0.122 0.000 2.332 311 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 311 V C 2.841 178.871 176.094 -0.107 0.000 1.055 311 V CA 2.417 64.760 62.300 0.072 0.000 1.038 311 V CB -1.293 30.608 31.823 0.130 0.000 0.651 311 V HN 0.984 nan 8.190 nan 0.000 0.450 312 N N 0.204 118.671 118.700 -0.387 0.000 2.037 312 N HA -0.258 4.482 4.740 -0.000 0.000 0.196 312 N C 1.924 177.271 175.510 -0.272 0.000 1.034 312 N CA 2.190 54.981 53.050 -0.430 0.000 0.861 312 N CB -0.252 37.858 38.487 -0.628 0.000 1.039 312 N HN 0.582 nan 8.380 nan 0.000 0.427 313 Q N -1.332 118.330 119.800 -0.230 0.000 2.030 313 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 313 Q C 1.957 177.721 176.000 -0.394 0.000 0.986 313 Q CA 1.700 57.337 55.803 -0.278 0.000 0.843 313 Q CB -0.260 28.292 28.738 -0.310 0.000 0.904 313 Q HN 0.414 nan 8.270 nan 0.000 0.420 314 F N 0.454 120.191 119.950 -0.356 0.000 2.171 314 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 314 F C 2.011 177.239 175.800 -0.955 0.000 1.090 314 F CA 0.964 58.592 58.000 -0.621 0.000 1.293 314 F CB -0.236 38.425 39.000 -0.565 0.000 1.013 314 F HN 0.056 nan 8.300 nan 0.000 0.486 315 L N -0.804 120.105 121.223 -0.523 0.000 2.042 315 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 315 L C 2.400 178.668 176.870 -1.003 0.000 1.076 315 L CA 1.705 56.101 54.840 -0.739 0.000 0.749 315 L CB -1.065 40.640 42.059 -0.591 0.000 0.893 315 L HN 0.139 nan 8.230 nan 0.000 0.432 316 T N -1.073 113.138 114.554 -0.573 0.000 2.720 316 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 316 T C 1.905 176.530 174.700 -0.125 0.000 1.037 316 T CA 1.147 63.088 62.100 -0.265 0.000 1.144 316 T CB -0.120 68.679 68.868 -0.115 0.000 0.864 316 T HN 0.330 nan 8.240 nan 0.000 0.444 317 Q N 0.147 119.839 119.800 -0.181 0.000 2.050 317 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 317 Q C 2.186 178.263 176.000 0.127 0.000 0.980 317 Q CA 1.438 57.246 55.803 0.008 0.000 0.840 317 Q CB -0.580 28.108 28.738 -0.084 0.000 0.898 317 Q HN 0.596 nan 8.270 nan 0.000 0.424 318 Y N -0.507 119.692 120.300 -0.169 0.000 2.333 318 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 318 Y C 2.104 177.842 175.900 -0.269 0.000 1.144 318 Y CA -0.048 57.844 58.100 -0.346 0.000 1.228 318 Y CB -0.672 37.479 38.460 -0.514 0.000 0.985 318 Y HN 0.043 nan 8.280 nan 0.000 0.542 319 F N -0.377 119.543 119.950 -0.050 0.000 2.293 319 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 319 F C 2.053 177.902 175.800 0.081 0.000 1.086 319 F CA 0.463 58.465 58.000 0.005 0.000 1.375 319 F CB -1.218 37.832 39.000 0.084 0.000 1.045 319 F HN 0.044 nan 8.300 nan 0.000 0.516 320 L N -1.157 120.252 121.223 0.311 0.000 2.201 320 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 320 L C 1.872 178.814 176.870 0.120 0.000 1.105 320 L CA 1.098 56.049 54.840 0.186 0.000 0.775 320 L CB -0.782 41.351 42.059 0.124 0.000 0.913 320 L HN 0.232 nan 8.230 nan 0.000 0.440 321 H N -0.343 118.748 119.070 0.034 0.000 2.536 321 H HA 0.046 4.602 4.556 -0.000 0.000 0.276 321 H C 0.630 175.998 175.328 0.067 0.000 1.019 321 H CA -0.164 55.884 56.048 0.000 0.000 1.159 321 H CB 0.324 30.046 29.762 -0.066 0.000 1.373 321 H HN 0.385 nan 8.280 nan 0.000 0.584 322 Q N 1.770 121.715 119.800 0.242 0.000 2.344 322 Q HA 0.002 4.342 4.340 -0.000 0.000 0.253 322 Q C 0.411 176.492 176.000 0.136 0.000 1.050 322 Q CA -0.334 55.636 55.803 0.278 0.000 0.912 322 Q CB 0.759 29.690 28.738 0.322 0.000 1.258 322 Q HN 0.400 nan 8.270 nan 0.000 0.443 323 Q N 3.031 122.893 119.800 0.103 0.000 1.942 323 Q HA -0.027 4.313 4.340 -0.000 0.000 0.203 323 Q C -1.360 174.661 176.000 0.035 0.000 0.987 323 Q CA 1.106 56.936 55.803 0.044 0.000 0.844 323 Q CB -0.652 28.105 28.738 0.031 0.000 0.911 323 Q HN 0.589 nan 8.270 nan 0.000 0.423 324 P HA 0.211 nan 4.420 nan 0.000 0.277 324 P C -1.633 175.684 177.300 0.029 0.000 1.354 324 P CA -0.030 63.083 63.100 0.022 0.000 0.891 324 P CB 1.009 32.716 31.700 0.012 0.000 1.058 325 A N 3.701 126.533 122.820 0.020 0.000 2.451 325 A HA 0.288 4.608 4.320 -0.000 0.000 0.266 325 A C 0.304 177.875 177.584 -0.023 0.000 1.119 325 A CA -0.034 52.010 52.037 0.011 0.000 0.786 325 A CB -0.318 18.687 19.000 0.008 0.000 1.061 325 A HN 0.542 nan 8.150 nan 0.000 0.503 326 N N 2.153 120.825 118.700 -0.047 0.000 2.410 326 N HA 0.158 4.898 4.740 -0.000 0.000 0.287 326 N C 0.305 175.746 175.510 -0.116 0.000 1.044 326 N CA -0.528 52.478 53.050 -0.074 0.000 0.881 326 N CB 1.538 39.990 38.487 -0.059 0.000 1.405 326 N HN 0.401 nan 8.380 nan 0.000 0.490 327 C N 2.838 122.052 119.300 -0.144 0.000 2.450 327 C HA 0.069 4.529 4.460 -0.000 0.000 0.279 327 C C 2.291 177.185 174.990 -0.161 0.000 1.335 327 C CA 0.515 59.442 59.018 -0.152 0.000 1.749 327 C CB -0.403 27.220 27.740 -0.195 0.000 1.963 327 C HN 0.724 nan 8.230 nan 0.000 0.501 328 K N 0.441 120.702 120.400 -0.232 0.000 2.097 328 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 328 K C 1.878 178.482 176.600 0.007 0.000 1.050 328 K CA 1.071 57.300 56.287 -0.096 0.000 0.938 328 K CB -0.200 32.238 32.500 -0.103 0.000 0.718 328 K HN 0.326 nan 8.250 nan 0.000 0.442 329 V N 1.922 121.817 119.914 -0.032 0.000 2.295 329 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 329 V C 1.978 178.097 176.094 0.042 0.000 1.049 329 V CA 1.804 64.102 62.300 -0.003 0.000 1.024 329 V CB -0.418 31.382 31.823 -0.037 0.000 0.648 329 V HN 0.343 nan 8.190 nan 0.000 0.447 330 E N 0.116 120.256 120.200 -0.100 0.000 2.077 330 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 330 E C 2.427 179.167 176.600 0.234 0.000 0.989 330 E CA 1.643 57.924 56.400 -0.197 0.000 0.800 330 E CB -0.245 29.168 29.700 -0.478 0.000 0.746 330 E HN 0.527 nan 8.360 nan 0.000 0.452 331 S N 1.107 116.971 115.700 0.272 0.000 2.356 331 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 331 S C 1.942 176.732 174.600 0.318 0.000 1.032 331 S CA 0.775 59.231 58.200 0.427 0.000 1.005 331 S CB -0.237 63.280 63.200 0.528 0.000 0.867 331 S HN 0.129 nan 8.310 nan 0.000 0.449 332 L N 1.722 123.076 121.223 0.218 0.000 2.083 332 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 332 L C 2.285 179.235 176.870 0.135 0.000 1.083 332 L CA 1.727 56.658 54.840 0.152 0.000 0.752 332 L CB -0.956 41.163 42.059 0.100 0.000 0.899 332 L HN 0.251 nan 8.230 nan 0.000 0.433 333 A N -1.091 121.862 122.820 0.221 0.000 1.873 333 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 333 A C 2.189 179.890 177.584 0.195 0.000 1.186 333 A CA 1.780 53.977 52.037 0.267 0.000 0.616 333 A CB -0.483 18.867 19.000 0.583 0.000 0.823 333 A HN 0.415 nan 8.150 nan 0.000 0.442 334 M N -1.345 118.422 119.600 0.278 0.000 2.106 334 M HA -0.163 4.317 4.480 -0.000 0.000 0.259 334 M C 2.114 178.357 176.300 -0.095 0.000 1.068 334 M CA 1.546 56.959 55.300 0.189 0.000 1.100 334 M CB -1.474 31.340 32.600 0.357 0.000 1.351 334 M HN 0.575 nan 8.290 nan 0.000 0.404 335 F N 1.093 120.726 119.950 -0.530 0.000 2.102 335 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 335 F C 2.079 177.540 175.800 -0.565 0.000 1.105 335 F CA 1.446 58.815 58.000 -1.051 0.000 1.239 335 F CB -0.575 37.867 39.000 -0.931 0.000 0.991 335 F HN 0.012 nan 8.300 nan 0.000 0.474 336 L N -0.107 120.793 121.223 -0.538 0.000 2.046 336 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 336 L C 2.778 179.381 176.870 -0.444 0.000 1.077 336 L CA 1.389 55.875 54.840 -0.590 0.000 0.747 336 L CB -1.644 40.196 42.059 -0.365 0.000 0.896 336 L HN 0.357 nan 8.230 nan 0.000 0.432 337 G N -0.648 108.002 108.800 -0.250 0.000 2.408 337 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 337 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 337 G C 1.481 176.283 174.900 -0.164 0.000 1.150 337 G CA 0.619 45.632 45.100 -0.145 0.000 0.776 337 G HN 0.385 nan 8.290 nan 0.000 0.542 338 E N -0.168 119.911 120.200 -0.202 0.000 2.106 338 E HA 0.036 4.386 4.350 -0.000 0.000 0.192 338 E C 2.479 178.867 176.600 -0.353 0.000 0.984 338 E CA 0.220 56.488 56.400 -0.220 0.000 0.806 338 E CB -0.167 29.454 29.700 -0.132 0.000 0.750 338 E HN 0.408 nan 8.360 nan 0.000 0.458 339 L N 0.720 121.640 121.223 -0.505 0.000 2.127 339 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 339 L C 2.587 179.179 176.870 -0.464 0.000 1.089 339 L CA 1.390 55.921 54.840 -0.514 0.000 0.757 339 L CB -0.467 41.196 42.059 -0.661 0.000 0.899 339 L HN 0.266 nan 8.230 nan 0.000 0.434 340 S N -0.397 114.960 115.700 -0.572 0.000 2.453 340 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 340 S C 1.876 176.243 174.600 -0.388 0.000 1.005 340 S CA 0.441 58.138 58.200 -0.840 0.000 0.949 340 S CB -0.447 62.128 63.200 -1.043 0.000 0.774 340 S HN 0.391 nan 8.310 nan 0.000 0.510 341 L N 0.666 121.713 121.223 -0.294 0.000 2.127 341 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 341 L C 2.389 179.203 176.870 -0.094 0.000 1.089 341 L CA 0.863 55.588 54.840 -0.192 0.000 0.757 341 L CB -0.575 41.318 42.059 -0.278 0.000 0.899 341 L HN 0.341 nan 8.230 nan 0.000 0.434 342 I N -0.653 119.851 120.570 -0.111 0.000 2.353 342 I HA -0.125 4.045 4.170 -0.000 0.000 0.248 342 I C 0.327 176.482 176.117 0.063 0.000 1.119 342 I CA 1.205 62.478 61.300 -0.044 0.000 1.417 342 I CB -0.544 37.368 38.000 -0.147 0.000 1.078 342 I HN 0.191 nan 8.210 nan 0.000 0.421 343 D N 1.180 121.651 120.400 0.119 0.000 2.472 343 D HA 0.359 4.999 4.640 -0.000 0.000 0.234 343 D C 1.156 177.580 176.300 0.205 0.000 1.088 343 D CA -0.026 54.094 54.000 0.200 0.000 0.882 343 D CB 1.830 42.803 40.800 0.287 0.000 1.037 343 D HN -0.010 nan 8.370 nan 0.000 0.520 344 A N 2.260 125.148 122.820 0.113 0.000 1.948 344 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 344 A C 1.029 178.626 177.584 0.021 0.000 1.177 344 A CA 1.211 53.288 52.037 0.066 0.000 0.636 344 A CB -0.023 18.970 19.000 -0.011 0.000 0.815 344 A HN 0.388 nan 8.150 nan 0.000 0.449 345 D N -1.343 119.055 120.400 -0.003 0.000 2.280 345 D HA 0.387 5.027 4.640 -0.000 0.000 0.236 345 D C -1.766 174.495 176.300 -0.065 0.000 1.082 345 D CA -2.116 51.849 54.000 -0.058 0.000 0.834 345 D CB 1.514 42.273 40.800 -0.069 0.000 1.100 345 D HN 0.077 nan 8.370 nan 0.000 0.486 346 P HA 0.014 nan 4.420 nan 0.000 0.252 346 P C 0.730 177.881 177.300 -0.248 0.000 1.218 346 P CA 0.191 63.124 63.100 -0.279 0.000 0.807 346 P CB 0.212 31.725 31.700 -0.311 0.000 1.072 347 Y N -0.131 120.235 120.300 0.109 0.000 2.421 347 Y HA -0.044 4.506 4.550 -0.000 0.000 0.292 347 Y C 2.141 178.107 175.900 0.109 0.000 1.136 347 Y CA 0.477 58.693 58.100 0.194 0.000 1.255 347 Y CB -1.102 37.424 38.460 0.109 0.000 0.991 347 Y HN -0.140 nan 8.280 nan 0.000 0.552 348 L N 0.892 122.186 121.223 0.118 0.000 2.450 348 L HA -0.180 4.160 4.340 -0.000 0.000 0.224 348 L C 2.046 178.910 176.870 -0.010 0.000 1.149 348 L CA 1.596 56.476 54.840 0.067 0.000 0.816 348 L CB -0.548 41.526 42.059 0.025 0.000 0.932 348 L HN 0.289 nan 8.230 nan 0.000 0.449 349 K N -2.871 117.452 120.400 -0.128 0.000 2.358 349 K HA 0.048 4.368 4.320 -0.000 0.000 0.197 349 K C -0.495 175.867 176.600 -0.397 0.000 1.025 349 K CA -0.230 55.890 56.287 -0.278 0.000 1.104 349 K CB 0.152 32.414 32.500 -0.396 0.000 0.855 349 K HN 0.044 nan 8.250 nan 0.000 0.531 350 Y N 1.220 121.505 120.300 -0.024 0.000 2.457 350 Y HA 0.379 4.929 4.550 -0.000 0.000 0.333 350 Y C 0.277 176.161 175.900 -0.026 0.000 1.119 350 Y CA -1.236 56.843 58.100 -0.036 0.000 1.143 350 Y CB 1.272 39.724 38.460 -0.014 0.000 1.230 350 Y HN -0.179 nan 8.280 nan 0.000 0.469 351 L N 4.092 125.379 121.223 0.106 0.000 2.417 351 L HA 0.193 4.533 4.340 -0.000 0.000 0.268 351 L C -1.496 175.366 176.870 -0.012 0.000 1.158 351 L CA -1.583 53.271 54.840 0.023 0.000 0.819 351 L CB 0.693 42.736 42.059 -0.026 0.000 1.112 351 L HN 0.470 nan 8.230 nan 0.000 0.458 352 P HA -0.226 nan 4.420 nan 0.000 0.216 352 P C 1.627 178.781 177.300 -0.244 0.000 1.157 352 P CA 1.713 64.789 63.100 -0.041 0.000 0.880 352 P CB 0.079 31.830 31.700 0.085 0.000 0.791 353 S N -1.416 113.871 115.700 -0.689 0.000 2.400 353 S HA -0.139 4.331 4.470 -0.000 0.000 0.232 353 S C 1.962 176.520 174.600 -0.071 0.000 1.025 353 S CA 1.634 59.318 58.200 -0.860 0.000 0.993 353 S CB -1.690 60.935 63.200 -0.958 0.000 0.808 353 S HN -0.022 nan 8.310 nan 0.000 0.478 354 V N 1.804 121.624 119.914 -0.158 0.000 2.346 354 V HA 0.032 4.152 4.120 -0.000 0.000 0.244 354 V C 2.444 178.417 176.094 -0.201 0.000 1.037 354 V CA 1.382 63.511 62.300 -0.284 0.000 1.029 354 V CB -0.627 31.007 31.823 -0.315 0.000 0.663 354 V HN 0.466 nan 8.190 nan 0.000 0.454 355 I N 0.699 121.198 120.570 -0.119 0.000 2.208 355 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 355 I C 2.689 178.789 176.117 -0.028 0.000 1.097 355 I CA 1.522 62.765 61.300 -0.096 0.000 1.363 355 I CB -0.584 37.401 38.000 -0.025 0.000 1.051 355 I HN 0.307 nan 8.210 nan 0.000 0.413 356 A N 1.052 123.901 122.820 0.048 0.000 1.883 356 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 356 A C 2.463 180.275 177.584 0.380 0.000 1.186 356 A CA 2.071 54.223 52.037 0.192 0.000 0.624 356 A CB -1.514 17.573 19.000 0.146 0.000 0.822 356 A HN 0.459 nan 8.150 nan 0.000 0.444 357 G N -0.567 108.417 108.800 0.307 0.000 2.446 357 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.217 357 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.217 357 G C 1.787 176.564 174.900 -0.206 0.000 1.168 357 G CA 1.742 46.766 45.100 -0.127 0.000 0.771 357 G HN 0.859 nan 8.290 nan 0.000 0.551 358 A N 1.223 123.926 122.820 -0.194 0.000 1.883 358 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 358 A C 2.857 180.461 177.584 0.033 0.000 1.186 358 A CA 2.532 54.489 52.037 -0.133 0.000 0.624 358 A CB -0.941 17.949 19.000 -0.183 0.000 0.822 358 A HN 0.890 nan 8.150 nan 0.000 0.444 359 A N -1.347 121.512 122.820 0.066 0.000 1.902 359 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 359 A C 2.055 179.791 177.584 0.254 0.000 1.181 359 A CA 1.728 53.825 52.037 0.100 0.000 0.623 359 A CB -0.719 18.326 19.000 0.075 0.000 0.818 359 A HN 0.651 nan 8.150 nan 0.000 0.443 360 F N 0.217 120.323 119.950 0.260 0.000 2.102 360 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 360 F C 2.219 178.238 175.800 0.365 0.000 1.105 360 F CA 2.172 60.416 58.000 0.406 0.000 1.239 360 F CB -0.792 38.573 39.000 0.608 0.000 0.991 360 F HN 0.518 nan 8.300 nan 0.000 0.474 361 H N -0.425 118.764 119.070 0.199 0.000 2.321 361 H HA -0.152 4.404 4.556 -0.000 0.000 0.300 361 H C 2.105 177.447 175.328 0.024 0.000 1.087 361 H CA 2.273 58.367 56.048 0.078 0.000 1.319 361 H CB -0.616 29.184 29.762 0.063 0.000 1.379 361 H HN 0.280 nan 8.280 nan 0.000 0.501 362 L N 0.440 121.656 121.223 -0.011 0.000 2.046 362 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 362 L C 2.443 179.305 176.870 -0.014 0.000 1.077 362 L CA 1.968 56.792 54.840 -0.027 0.000 0.747 362 L CB -1.340 40.750 42.059 0.051 0.000 0.896 362 L HN 0.451 nan 8.230 nan 0.000 0.432 363 A N -0.822 121.984 122.820 -0.022 0.000 1.855 363 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 363 A C 2.238 179.779 177.584 -0.071 0.000 1.191 363 A CA 1.776 53.806 52.037 -0.011 0.000 0.613 363 A CB -1.082 17.950 19.000 0.054 0.000 0.829 363 A HN 0.436 nan 8.150 nan 0.000 0.442 364 L N -1.701 119.401 121.223 -0.201 0.000 2.079 364 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 364 L C 2.285 179.072 176.870 -0.138 0.000 1.081 364 L CA 2.262 56.954 54.840 -0.246 0.000 0.752 364 L CB -0.765 41.013 42.059 -0.468 0.000 0.896 364 L HN 0.533 nan 8.230 nan 0.000 0.433 365 Y N -0.476 119.632 120.300 -0.319 0.000 2.263 365 Y HA -0.159 4.391 4.550 -0.000 0.000 0.292 365 Y C 2.371 178.193 175.900 -0.130 0.000 1.130 365 Y CA 1.995 59.933 58.100 -0.271 0.000 1.179 365 Y CB -0.461 37.734 38.460 -0.441 0.000 0.998 365 Y HN 0.180 nan 8.280 nan 0.000 0.532 366 T N -0.924 113.593 114.554 -0.061 0.000 2.896 366 T HA -0.085 4.265 4.350 -0.000 0.000 0.263 366 T C 1.985 176.640 174.700 -0.075 0.000 1.050 366 T CA 1.501 63.571 62.100 -0.050 0.000 1.140 366 T CB -0.434 68.517 68.868 0.138 0.000 0.877 366 T HN 0.147 nan 8.240 nan 0.000 0.457 367 V N 1.707 121.584 119.914 -0.061 0.000 2.446 367 V HA -0.013 4.107 4.120 -0.000 0.000 0.244 367 V C 2.609 178.654 176.094 -0.082 0.000 1.039 367 V CA 1.861 64.129 62.300 -0.054 0.000 1.045 367 V CB -0.368 31.431 31.823 -0.039 0.000 0.681 367 V HN 0.695 nan 8.190 nan 0.000 0.459 368 T N -4.449 110.043 114.554 -0.103 0.000 3.016 368 T HA 0.370 4.720 4.350 -0.000 0.000 0.271 368 T C 1.524 176.156 174.700 -0.115 0.000 0.968 368 T CA 1.014 63.060 62.100 -0.090 0.000 0.891 368 T CB 1.022 69.852 68.868 -0.063 0.000 1.149 368 T HN 0.838 nan 8.240 nan 0.000 0.524 369 G N 1.570 110.251 108.800 -0.199 0.000 2.212 369 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.266 369 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.266 369 G C 0.083 174.966 174.900 -0.029 0.000 0.978 369 G CA 0.516 45.453 45.100 -0.271 0.000 0.632 369 G HN 0.722 nan 8.290 nan 0.000 0.537 370 Q N 0.147 119.951 119.800 0.006 0.000 2.500 370 Q HA 0.617 4.957 4.340 -0.000 0.000 0.215 370 Q C 0.177 176.268 176.000 0.151 0.000 1.062 370 Q CA 0.547 56.394 55.803 0.074 0.000 0.996 370 Q CB 0.696 29.452 28.738 0.029 0.000 1.239 370 Q HN 0.321 nan 8.270 nan 0.000 0.578 371 S N -0.814 114.998 115.700 0.187 0.000 2.632 371 S HA 0.233 4.703 4.470 -0.000 0.000 0.289 371 S C -1.397 173.441 174.600 0.396 0.000 1.115 371 S CA -0.835 57.568 58.200 0.339 0.000 0.889 371 S CB 0.836 64.264 63.200 0.381 0.000 1.116 371 S HN 0.643 nan 8.310 nan 0.000 0.486 372 W N 5.610 127.174 121.300 0.440 0.000 2.639 372 W HA -0.024 4.636 4.660 -0.000 0.000 0.361 372 W C -2.527 174.084 176.519 0.154 0.000 1.204 372 W CA -0.479 57.013 57.345 0.246 0.000 1.221 372 W CB -0.044 29.448 29.460 0.054 0.000 1.261 372 W HN 0.342 nan 8.180 nan 0.000 0.586 373 P HA -0.049 nan 4.420 nan 0.000 0.274 373 P C 0.350 177.492 177.300 -0.263 0.000 1.237 373 P CA 0.298 63.311 63.100 -0.145 0.000 0.793 373 P CB 0.994 32.665 31.700 -0.048 0.000 0.977 374 E N 1.566 121.699 120.200 -0.112 0.000 2.077 374 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 374 E C 1.899 178.433 176.600 -0.111 0.000 0.989 374 E CA 2.191 58.539 56.400 -0.086 0.000 0.800 374 E CB -0.806 28.877 29.700 -0.028 0.000 0.746 374 E HN 0.484 nan 8.360 nan 0.000 0.452 375 S N -0.096 115.555 115.700 -0.083 0.000 2.383 375 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 375 S C 2.087 176.634 174.600 -0.089 0.000 1.030 375 S CA 1.267 59.463 58.200 -0.007 0.000 1.002 375 S CB -0.508 62.751 63.200 0.100 0.000 0.829 375 S HN 0.291 nan 8.310 nan 0.000 0.467 376 L N 0.516 121.524 121.223 -0.358 0.000 2.179 376 L HA 0.149 4.489 4.340 -0.000 0.000 0.208 376 L C 2.455 179.048 176.870 -0.463 0.000 1.096 376 L CA 0.621 55.063 54.840 -0.665 0.000 0.779 376 L CB -0.474 40.784 42.059 -1.335 0.000 0.922 376 L HN 0.291 nan 8.230 nan 0.000 0.443 377 I N -0.299 120.053 120.570 -0.363 0.000 2.163 377 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 377 I C 2.736 178.841 176.117 -0.021 0.000 1.085 377 I CA 1.409 62.697 61.300 -0.020 0.000 1.347 377 I CB -0.341 37.674 38.000 0.025 0.000 1.044 377 I HN 0.225 nan 8.210 nan 0.000 0.408 378 R N 0.692 121.157 120.500 -0.059 0.000 2.073 378 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 378 R C 2.391 178.658 176.300 -0.055 0.000 1.134 378 R CA 1.431 57.511 56.100 -0.032 0.000 0.952 378 R CB -0.364 29.927 30.300 -0.015 0.000 0.850 378 R HN 0.316 nan 8.270 nan 0.000 0.433 379 K N 0.466 120.797 120.400 -0.115 0.000 2.026 379 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 379 K C 1.886 178.358 176.600 -0.213 0.000 1.048 379 K CA 2.040 58.213 56.287 -0.190 0.000 0.929 379 K CB 0.013 32.291 32.500 -0.369 0.000 0.713 379 K HN 0.306 nan 8.250 nan 0.000 0.439 380 T N -4.307 110.132 114.554 -0.191 0.000 3.037 380 T HA 0.209 4.559 4.350 -0.000 0.000 0.252 380 T C 1.418 175.925 174.700 -0.322 0.000 1.073 380 T CA 0.629 62.594 62.100 -0.224 0.000 1.091 380 T CB 0.416 69.156 68.868 -0.213 0.000 0.935 380 T HN 0.403 nan 8.240 nan 0.000 0.488 381 G N 0.904 109.642 108.800 -0.103 0.000 2.189 381 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.267 381 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.267 381 G C -0.209 174.775 174.900 0.141 0.000 0.975 381 G CA 0.305 45.401 45.100 -0.006 0.000 0.644 381 G HN 0.601 nan 8.290 nan 0.000 0.537 382 Y N 2.139 122.546 120.300 0.177 0.000 2.359 382 Y HA 0.529 5.079 4.550 -0.000 0.000 0.334 382 Y C 1.343 177.385 175.900 0.236 0.000 1.058 382 Y CA -0.724 57.457 58.100 0.136 0.000 1.244 382 Y CB 0.684 39.178 38.460 0.057 0.000 1.187 382 Y HN 0.306 nan 8.280 nan 0.000 0.510 383 T N -0.347 114.358 114.554 0.251 0.000 2.944 383 T HA 0.270 4.620 4.350 -0.000 0.000 0.284 383 T C 0.974 175.667 174.700 -0.012 0.000 1.010 383 T CA -0.871 61.341 62.100 0.187 0.000 1.025 383 T CB 1.237 70.168 68.868 0.106 0.000 1.079 383 T HN 0.440 nan 8.240 nan 0.000 0.516 384 L N 0.499 121.718 121.223 -0.006 0.000 2.187 384 L HA 0.003 4.343 4.340 -0.000 0.000 0.213 384 L C 2.486 179.233 176.870 -0.205 0.000 1.100 384 L CA 1.828 56.536 54.840 -0.219 0.000 0.765 384 L CB -1.187 40.776 42.059 -0.160 0.000 0.904 384 L HN 0.916 nan 8.230 nan 0.000 0.437 385 E N -0.851 119.288 120.200 -0.103 0.000 2.072 385 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 385 E C 2.389 178.929 176.600 -0.100 0.000 0.982 385 E CA 1.342 57.691 56.400 -0.085 0.000 0.803 385 E CB -0.217 29.461 29.700 -0.036 0.000 0.755 385 E HN 0.615 nan 8.360 nan 0.000 0.453 386 S N -0.326 115.317 115.700 -0.095 0.000 2.423 386 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 386 S C 1.971 176.439 174.600 -0.219 0.000 1.014 386 S CA 0.826 58.958 58.200 -0.114 0.000 0.965 386 S CB -0.390 62.777 63.200 -0.055 0.000 0.785 386 S HN 0.314 nan 8.310 nan 0.000 0.495 387 L N 0.921 121.961 121.223 -0.304 0.000 2.418 387 L HA 0.139 4.479 4.340 -0.000 0.000 0.218 387 L C 2.680 179.375 176.870 -0.291 0.000 1.125 387 L CA 0.735 55.336 54.840 -0.398 0.000 0.835 387 L CB -0.399 41.309 42.059 -0.584 0.000 0.953 387 L HN 0.373 nan 8.230 nan 0.000 0.454 388 K N 1.117 121.387 120.400 -0.217 0.000 2.020 388 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 388 K C -0.526 176.008 176.600 -0.109 0.000 1.050 388 K CA 1.779 57.971 56.287 -0.158 0.000 0.929 388 K CB -0.756 31.675 32.500 -0.114 0.000 0.714 388 K HN 0.143 nan 8.250 nan 0.000 0.443 389 P HA -0.167 nan 4.420 nan 0.000 0.215 389 P C 1.575 178.864 177.300 -0.018 0.000 1.153 389 P CA 1.140 64.241 63.100 0.002 0.000 0.853 389 P CB -0.104 31.636 31.700 0.067 0.000 0.788 390 C N -1.346 117.834 119.300 -0.200 0.000 2.466 390 C HA -0.023 4.437 4.460 -0.000 0.000 0.278 390 C C 2.493 177.293 174.990 -0.317 0.000 1.288 390 C CA 0.302 58.922 59.018 -0.664 0.000 1.722 390 C CB -1.969 25.158 27.740 -1.022 0.000 2.017 390 C HN 0.071 nan 8.230 nan 0.000 0.488 391 L N 1.048 122.139 121.223 -0.220 0.000 2.043 391 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 391 L C 2.442 179.311 176.870 -0.002 0.000 1.075 391 L CA 2.157 56.933 54.840 -0.108 0.000 0.752 391 L CB -0.802 41.174 42.059 -0.139 0.000 0.891 391 L HN 0.273 nan 8.230 nan 0.000 0.432 392 M N -1.179 118.416 119.600 -0.007 0.000 2.080 392 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 392 M C 2.016 178.360 176.300 0.073 0.000 1.068 392 M CA 1.562 56.896 55.300 0.057 0.000 1.109 392 M CB -1.440 31.176 32.600 0.027 0.000 1.342 392 M HN 0.257 nan 8.290 nan 0.000 0.405 393 D N 0.187 120.601 120.400 0.024 0.000 2.117 393 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 393 D C 2.094 178.482 176.300 0.146 0.000 0.987 393 D CA 0.994 55.009 54.000 0.025 0.000 0.829 393 D CB -0.157 40.590 40.800 -0.089 0.000 0.961 393 D HN 0.183 nan 8.370 nan 0.000 0.460 394 L N 0.474 121.796 121.223 0.165 0.000 2.093 394 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 394 L C 2.223 179.236 176.870 0.238 0.000 1.085 394 L CA 1.668 56.632 54.840 0.206 0.000 0.755 394 L CB -0.684 41.422 42.059 0.078 0.000 0.904 394 L HN 0.181 nan 8.230 nan 0.000 0.435 395 H N -1.741 117.401 119.070 0.120 0.000 2.353 395 H HA -0.212 4.344 4.556 -0.000 0.000 0.300 395 H C 2.123 177.539 175.328 0.146 0.000 1.090 395 H CA 1.414 57.559 56.048 0.162 0.000 1.327 395 H CB 0.477 30.303 29.762 0.108 0.000 1.383 395 H HN 0.334 nan 8.280 nan 0.000 0.508 396 Q N 0.166 120.006 119.800 0.066 0.000 2.050 396 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 396 Q C 2.359 178.393 176.000 0.056 0.000 0.980 396 Q CA 2.346 58.137 55.803 -0.019 0.000 0.840 396 Q CB -0.444 28.301 28.738 0.011 0.000 0.898 396 Q HN 0.407 nan 8.270 nan 0.000 0.424 397 T N 0.002 114.641 114.554 0.142 0.000 2.720 397 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 397 T C 1.315 176.122 174.700 0.179 0.000 1.037 397 T CA 1.427 63.626 62.100 0.164 0.000 1.144 397 T CB -0.563 68.419 68.868 0.190 0.000 0.864 397 T HN 0.318 nan 8.240 nan 0.000 0.444 398 Y N 1.920 122.240 120.300 0.033 0.000 2.145 398 Y HA -0.040 4.510 4.550 -0.000 0.000 0.286 398 Y C 2.078 178.021 175.900 0.072 0.000 1.145 398 Y CA 0.644 58.776 58.100 0.054 0.000 1.148 398 Y CB -0.992 37.543 38.460 0.126 0.000 0.981 398 Y HN 0.157 nan 8.280 nan 0.000 0.507 399 L N -0.012 121.220 121.223 0.015 0.000 2.042 399 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 399 L C 2.303 179.159 176.870 -0.022 0.000 1.076 399 L CA 1.969 56.739 54.840 -0.117 0.000 0.749 399 L CB -0.460 41.482 42.059 -0.194 0.000 0.893 399 L HN 0.096 nan 8.230 nan 0.000 0.432 400 K N -0.499 119.923 120.400 0.036 0.000 2.459 400 K HA 0.089 4.409 4.320 -0.000 0.000 0.193 400 K C 2.101 178.773 176.600 0.120 0.000 1.030 400 K CA 0.532 56.856 56.287 0.062 0.000 1.026 400 K CB 0.038 32.576 32.500 0.063 0.000 0.809 400 K HN 0.231 nan 8.250 nan 0.000 0.504 401 A N 2.620 125.535 122.820 0.157 0.000 1.927 401 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 401 A C -0.577 177.121 177.584 0.190 0.000 1.185 401 A CA 1.493 53.646 52.037 0.193 0.000 0.639 401 A CB -1.384 17.776 19.000 0.265 0.000 0.820 401 A HN 0.164 nan 8.150 nan 0.000 0.451 402 P HA -0.087 nan 4.420 nan 0.000 0.226 402 P C 0.930 178.296 177.300 0.110 0.000 1.153 402 P CA 0.911 64.086 63.100 0.124 0.000 0.777 402 P CB 0.080 31.834 31.700 0.089 0.000 0.794 403 Q N -2.378 117.487 119.800 0.107 0.000 2.319 403 Q HA 0.020 4.360 4.340 -0.000 0.000 0.202 403 Q C 0.655 176.709 176.000 0.091 0.000 0.896 403 Q CA 0.290 56.138 55.803 0.076 0.000 0.942 403 Q CB -0.589 28.174 28.738 0.042 0.000 1.083 403 Q HN 0.450 nan 8.270 nan 0.000 0.510 404 H N 0.506 119.606 119.070 0.050 0.000 2.652 404 H HA 0.261 4.817 4.556 -0.000 0.000 0.349 404 H C 0.784 176.141 175.328 0.048 0.000 1.099 404 H CA 0.561 56.638 56.048 0.047 0.000 1.417 404 H CB 1.311 31.104 29.762 0.052 0.000 1.457 404 H HN 0.080 nan 8.280 nan 0.000 0.568 405 A N 4.469 127.344 122.820 0.091 0.000 1.972 405 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 405 A C 0.906 178.652 177.584 0.269 0.000 1.169 405 A CA 0.953 53.073 52.037 0.138 0.000 0.635 405 A CB -0.017 18.998 19.000 0.026 0.000 0.810 405 A HN 0.665 nan 8.150 nan 0.000 0.446 406 Q N -0.323 119.797 119.800 0.534 0.000 2.278 406 Q HA 0.443 4.783 4.340 -0.000 0.000 0.257 406 Q C 0.173 176.238 176.000 0.108 0.000 0.928 406 Q CA 0.007 55.946 55.803 0.226 0.000 0.932 406 Q CB 1.454 30.268 28.738 0.128 0.000 1.221 406 Q HN 0.349 nan 8.270 nan 0.000 0.434 407 Q N 0.523 120.383 119.800 0.100 0.000 2.140 407 Q HA 0.201 4.541 4.340 -0.000 0.000 0.227 407 Q C 0.688 176.749 176.000 0.101 0.000 0.798 407 Q CA 0.086 55.950 55.803 0.101 0.000 0.987 407 Q CB 0.943 29.746 28.738 0.108 0.000 1.161 407 Q HN 0.548 nan 8.270 nan 0.000 0.480 408 S N 1.013 116.765 115.700 0.087 0.000 2.382 408 S HA -0.036 4.434 4.470 -0.000 0.000 0.228 408 S C 1.909 176.584 174.600 0.125 0.000 1.027 408 S CA 0.851 59.105 58.200 0.090 0.000 0.991 408 S CB -0.006 63.238 63.200 0.072 0.000 0.823 408 S HN 0.340 nan 8.310 nan 0.000 0.469 409 I N 0.920 121.574 120.570 0.141 0.000 2.202 409 I HA -0.153 4.017 4.170 -0.000 0.000 0.242 409 I C 2.656 179.028 176.117 0.426 0.000 1.091 409 I CA 1.066 62.523 61.300 0.262 0.000 1.368 409 I CB -0.321 37.758 38.000 0.132 0.000 1.058 409 I HN 0.175 nan 8.210 nan 0.000 0.410 410 R N 0.576 121.296 120.500 0.366 0.000 2.091 410 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 410 R C 2.268 178.669 176.300 0.169 0.000 1.136 410 R CA 1.224 57.508 56.100 0.308 0.000 0.959 410 R CB -0.203 30.248 30.300 0.251 0.000 0.856 410 R HN 0.331 nan 8.270 nan 0.000 0.437 411 E N 0.758 121.047 120.200 0.147 0.000 2.051 411 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 411 E C 1.798 178.451 176.600 0.090 0.000 0.991 411 E CA 1.169 57.627 56.400 0.096 0.000 0.799 411 E CB -0.170 29.578 29.700 0.080 0.000 0.748 411 E HN 0.287 nan 8.360 nan 0.000 0.449 412 K N -0.088 120.384 120.400 0.119 0.000 2.103 412 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 412 K C 1.276 177.869 176.600 -0.011 0.000 1.048 412 K CA 1.173 57.496 56.287 0.059 0.000 0.930 412 K CB -0.166 32.373 32.500 0.065 0.000 0.716 412 K HN 0.093 nan 8.250 nan 0.000 0.444 413 Y N 0.730 121.030 120.300 -0.000 0.000 2.495 413 Y HA 0.148 4.698 4.550 -0.000 0.000 0.293 413 Y C 1.096 176.945 175.900 -0.086 0.000 1.186 413 Y CA 0.168 58.212 58.100 -0.093 0.000 1.266 413 Y CB 0.498 38.717 38.460 -0.402 0.000 1.101 413 Y HN 0.007 nan 8.280 nan 0.000 0.517 414 K N -0.359 120.071 120.400 0.051 0.000 2.361 414 K HA 0.025 4.345 4.320 -0.000 0.000 0.196 414 K C 0.173 176.786 176.600 0.022 0.000 1.039 414 K CA 0.002 56.305 56.287 0.026 0.000 1.001 414 K CB 0.084 32.598 32.500 0.023 0.000 0.795 414 K HN 0.178 nan 8.250 nan 0.000 0.495 415 N N 0.836 119.549 118.700 0.021 0.000 2.416 415 N HA -0.028 4.712 4.740 -0.000 0.000 0.246 415 N C 0.716 176.183 175.510 -0.073 0.000 1.260 415 N CA 0.209 53.241 53.050 -0.031 0.000 0.897 415 N CB 0.836 39.286 38.487 -0.063 0.000 1.110 415 N HN -0.137 nan 8.380 nan 0.000 0.439 416 S N 1.069 116.707 115.700 -0.104 0.000 2.383 416 S HA -0.212 4.258 4.470 -0.000 0.000 0.229 416 S C 1.594 176.015 174.600 -0.299 0.000 1.030 416 S CA 1.316 59.432 58.200 -0.139 0.000 1.002 416 S CB -0.174 62.963 63.200 -0.106 0.000 0.829 416 S HN 0.716 nan 8.310 nan 0.000 0.467 417 K N 0.153 120.335 120.400 -0.362 0.000 2.281 417 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 417 K C 0.494 176.622 176.600 -0.787 0.000 1.046 417 K CA 1.404 57.349 56.287 -0.571 0.000 0.938 417 K CB -0.329 31.801 32.500 -0.615 0.000 0.737 417 K HN 0.389 nan 8.250 nan 0.000 0.458 418 Y N 0.627 120.728 120.300 -0.332 0.000 2.636 418 Y HA 0.210 4.760 4.550 -0.000 0.000 0.260 418 Y C -0.318 175.540 175.900 -0.071 0.000 1.177 418 Y CA -0.683 57.298 58.100 -0.197 0.000 1.209 418 Y CB -0.163 38.211 38.460 -0.143 0.000 1.166 418 Y HN 0.169 nan 8.280 nan 0.000 0.531 419 H N -1.465 117.655 119.070 0.083 0.000 2.958 419 H HA -0.189 4.367 4.556 -0.000 0.000 0.274 419 H C 1.713 177.074 175.328 0.055 0.000 1.184 419 H CA 0.784 56.865 56.048 0.055 0.000 1.143 419 H CB -1.605 28.194 29.762 0.061 0.000 1.297 419 H HN 0.580 nan 8.280 nan 0.000 0.356 420 G N -0.124 108.743 108.800 0.112 0.000 2.258 420 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.274 420 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.274 420 G C 1.296 176.222 174.900 0.045 0.000 1.021 420 G CA 1.564 46.704 45.100 0.066 0.000 0.798 420 G HN 1.016 nan 8.290 nan 0.000 0.507 421 V N -1.446 118.509 119.914 0.069 0.000 2.594 421 V HA -0.084 4.035 4.120 -0.000 0.000 0.253 421 V C 2.689 178.684 176.094 -0.164 0.000 1.069 421 V CA 2.612 64.917 62.300 0.009 0.000 1.082 421 V CB -0.668 31.195 31.823 0.067 0.000 0.680 421 V HN 1.291 nan 8.190 nan 0.000 0.469 422 S N -0.019 115.444 115.700 -0.396 0.000 2.595 422 S HA 0.107 4.577 4.470 -0.000 0.000 0.235 422 S C 1.594 176.107 174.600 -0.144 0.000 0.974 422 S CA 1.304 59.119 58.200 -0.641 0.000 0.942 422 S CB -0.650 62.056 63.200 -0.823 0.000 0.766 422 S HN 0.643 nan 8.310 nan 0.000 0.536 423 L N 0.308 121.498 121.223 -0.056 0.000 2.554 423 L HA 0.392 4.732 4.340 -0.000 0.000 0.225 423 L C 0.546 177.439 176.870 0.037 0.000 1.104 423 L CA -0.145 54.700 54.840 0.009 0.000 0.866 423 L CB -0.090 41.975 42.059 0.011 0.000 1.047 423 L HN 0.256 nan 8.230 nan 0.000 0.468 424 L N 0.853 122.111 121.223 0.058 0.000 2.485 424 L HA -0.030 4.310 4.340 -0.000 0.000 0.275 424 L C 0.188 177.112 176.870 0.091 0.000 1.207 424 L CA 0.281 55.172 54.840 0.086 0.000 0.855 424 L CB 0.127 42.262 42.059 0.126 0.000 1.114 424 L HN 0.226 nan 8.230 nan 0.000 0.485 425 N N 4.111 122.833 118.700 0.037 0.000 2.458 425 N HA 0.201 4.941 4.740 -0.000 0.000 0.270 425 N C -2.260 173.210 175.510 -0.065 0.000 1.102 425 N CA -1.207 51.828 53.050 -0.025 0.000 0.967 425 N CB 0.654 39.128 38.487 -0.021 0.000 1.078 425 N HN 0.411 nan 8.380 nan 0.000 0.471 426 P HA 0.108 nan 4.420 nan 0.000 0.271 426 P C -2.571 174.687 177.300 -0.070 0.000 1.218 426 P CA -0.975 61.880 63.100 -0.410 0.000 0.780 426 P CB -0.026 31.027 31.700 -1.078 0.000 0.901 427 P HA 0.058 nan 4.420 nan 0.000 0.269 427 P C 0.752 178.172 177.300 0.201 0.000 1.215 427 P CA 0.100 63.263 63.100 0.105 0.000 0.780 427 P CB 1.074 32.856 31.700 0.138 0.000 0.898 428 E N 0.198 120.483 120.200 0.141 0.000 2.112 428 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 428 E C 0.164 176.901 176.600 0.229 0.000 0.979 428 E CA 0.781 57.266 56.400 0.140 0.000 0.814 428 E CB 0.325 30.069 29.700 0.074 0.000 0.762 428 E HN 0.488 nan 8.360 nan 0.000 0.460 429 T N -1.140 113.539 114.554 0.210 0.000 2.916 429 T HA 0.317 4.667 4.350 -0.000 0.000 0.305 429 T C 0.411 175.180 174.700 0.115 0.000 1.119 429 T CA -0.732 61.486 62.100 0.197 0.000 1.008 429 T CB 1.294 70.239 68.868 0.129 0.000 1.129 429 T HN 0.060 nan 8.240 nan 0.000 0.480 430 L N 3.100 124.307 121.223 -0.027 0.000 2.509 430 L HA 0.231 4.571 4.340 -0.000 0.000 0.222 430 L C 1.255 178.021 176.870 -0.174 0.000 1.123 430 L CA 0.407 55.130 54.840 -0.195 0.000 0.856 430 L CB -0.544 41.351 42.059 -0.273 0.000 0.985 430 L HN 0.918 nan 8.230 nan 0.000 0.456 431 N N 0.673 119.357 118.700 -0.026 0.000 2.727 431 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 431 N C -0.189 175.291 175.510 -0.051 0.000 1.048 431 N CA 0.345 53.394 53.050 -0.001 0.000 0.714 431 N CB -1.160 37.369 38.487 0.070 0.000 0.959 431 N HN 0.255 nan 8.380 nan 0.000 0.544 432 L N 0.000 121.181 121.223 -0.071 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.790 54.840 -0.084 0.000 0.813 432 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502