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 3ddp_1_B DATA FIRST_RESID 171 DATA SEQUENCE SVNEVPDYHE DIHTYLREME VKCKPKVGYM KKQPDITNSM RAILVDWLVE DATA SEQUENCE VGEEYKLQNE TLHLAVNYID RFLSSMSVLR GKLQLVGTAA MLLASKFEEI DATA SEQUENCE YPPEVAEFVY ITDDTYTKKQ VLRMEHLVLK VLAFDLAAPT INQFLTQYFL DATA SEQUENCE HQQPANCKVE SLAMFLGELS LIDADPYLKY LPSVIAAAAF HLALYTVTGQ DATA SEQUENCE SWPESLVQKT GYTLETLKPC LLDLHQTYLR APQHAQQSIR EKYKNSKYHG DATA SEQUENCE VSLLNPPETL NV 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 171 S HA 0.000 nan 4.470 nan 0.000 0.327 171 S C 0.000 174.617 174.600 0.028 0.000 1.055 171 S CA 0.000 58.208 58.200 0.013 0.000 1.107 171 S CB 0.000 63.208 63.200 0.013 0.000 0.593 172 V N 3.471 123.405 119.914 0.034 0.000 2.469 172 V HA -0.121 4.001 4.120 0.004 0.000 0.251 172 V C 1.906 178.026 176.094 0.044 0.000 1.064 172 V CA 2.723 65.052 62.300 0.048 0.000 1.066 172 V CB -1.442 30.407 31.823 0.043 0.000 0.667 172 V HN 0.673 nan 8.190 nan 0.000 0.461 173 N N 0.349 119.067 118.700 0.029 0.000 2.364 173 N HA -0.141 4.602 4.740 0.004 0.000 0.183 173 N C 1.572 177.100 175.510 0.031 0.000 1.022 173 N CA 1.340 54.405 53.050 0.025 0.000 0.883 173 N CB -0.202 38.297 38.487 0.020 0.000 0.965 173 N HN 0.653 nan 8.380 nan 0.000 0.438 174 E N 0.032 120.250 120.200 0.031 0.000 2.474 174 E HA 0.092 4.445 4.350 0.004 0.000 0.195 174 E C -0.244 176.395 176.600 0.065 0.000 1.039 174 E CA -0.212 56.203 56.400 0.024 0.000 0.881 174 E CB 0.594 30.284 29.700 -0.017 0.000 0.970 174 E HN -0.134 nan 8.360 nan 0.000 0.486 175 V N 2.583 122.557 119.914 0.100 0.000 5.919 175 V HA -0.196 3.926 4.120 0.004 0.000 0.195 175 V C -1.580 174.672 176.094 0.264 0.000 0.690 175 V CA 0.363 62.772 62.300 0.183 0.000 0.572 175 V CB -0.058 31.868 31.823 0.171 0.000 0.449 175 V HN 0.266 nan 8.190 nan 0.000 0.430 176 P HA -0.069 nan 4.420 nan 0.000 0.217 176 P C 0.955 178.364 177.300 0.182 0.000 1.150 176 P CA 1.609 64.871 63.100 0.271 0.000 0.832 176 P CB 0.175 31.948 31.700 0.122 0.000 0.787 177 D N -2.267 118.153 120.400 0.032 0.000 2.349 177 D HA 0.004 4.647 4.640 0.004 0.000 0.224 177 D C 0.681 176.613 176.300 -0.612 0.000 1.029 177 D CA 0.647 54.473 54.000 -0.289 0.000 0.879 177 D CB -0.248 40.319 40.800 -0.389 0.000 0.906 177 D HN 0.318 nan 8.370 nan 0.000 0.528 178 Y N -2.525 117.784 120.300 0.015 0.000 2.459 178 Y HA 0.062 4.615 4.550 0.006 0.000 0.271 178 Y C 1.775 177.673 175.900 -0.004 0.000 1.063 178 Y CA -0.328 57.769 58.100 -0.005 0.000 1.216 178 Y CB -0.314 38.156 38.460 0.016 0.000 1.335 178 Y HN 0.072 nan 8.280 nan 0.000 0.550 179 H N 0.028 119.190 119.070 0.153 0.000 2.390 179 H HA -0.176 4.382 4.556 0.004 0.000 0.298 179 H C 1.839 177.248 175.328 0.136 0.000 1.106 179 H CA 2.148 58.270 56.048 0.124 0.000 1.297 179 H CB -0.160 29.656 29.762 0.089 0.000 1.375 179 H HN 0.428 nan 8.280 nan 0.000 0.509 180 E N 0.295 120.274 120.200 -0.368 0.000 2.047 180 E HA -0.186 4.167 4.350 0.004 0.000 0.191 180 E C 1.552 178.185 176.600 0.055 0.000 0.987 180 E CA 1.049 57.379 56.400 -0.116 0.000 0.799 180 E CB 0.021 29.594 29.700 -0.211 0.000 0.752 180 E HN 0.489 nan 8.360 nan 0.000 0.449 181 D N 0.599 121.014 120.400 0.025 0.000 2.106 181 D HA -0.206 4.437 4.640 0.004 0.000 0.191 181 D C 2.018 178.406 176.300 0.145 0.000 0.997 181 D CA 1.251 55.301 54.000 0.085 0.000 0.834 181 D CB -0.296 40.562 40.800 0.098 0.000 0.956 181 D HN 0.275 nan 8.370 nan 0.000 0.448 182 I N 0.036 120.701 120.570 0.160 0.000 2.099 182 I HA -0.328 3.845 4.170 0.004 0.000 0.239 182 I C 2.419 178.643 176.117 0.178 0.000 1.066 182 I CA 1.438 62.841 61.300 0.171 0.000 1.324 182 I CB -0.384 37.701 38.000 0.140 0.000 1.037 182 I HN 0.104 nan 8.210 nan 0.000 0.401 183 H N 0.689 119.817 119.070 0.096 0.000 2.319 183 H HA -0.193 4.365 4.556 0.004 0.000 0.297 183 H C 2.235 177.661 175.328 0.162 0.000 1.097 183 H CA 2.505 58.621 56.048 0.113 0.000 1.285 183 H CB -0.322 29.533 29.762 0.154 0.000 1.368 183 H HN 0.173 nan 8.280 nan 0.000 0.495 184 T N -0.387 114.232 114.554 0.108 0.000 2.684 184 T HA -0.218 4.135 4.350 0.004 0.000 0.267 184 T C 1.575 176.315 174.700 0.067 0.000 1.036 184 T CA 1.579 63.713 62.100 0.057 0.000 1.148 184 T CB -0.689 68.249 68.868 0.118 0.000 0.863 184 T HN 0.452 nan 8.240 nan 0.000 0.436 185 Y N 1.447 121.746 120.300 -0.000 0.000 2.242 185 Y HA 0.026 4.578 4.550 0.003 0.000 0.291 185 Y C 1.952 177.851 175.900 -0.001 0.000 1.137 185 Y CA 0.846 58.949 58.100 0.006 0.000 1.181 185 Y CB -0.479 37.990 38.460 0.015 0.000 0.989 185 Y HN 0.147 nan 8.280 nan 0.000 0.527 186 L N -0.528 120.655 121.223 -0.067 0.000 2.141 186 L HA -0.186 4.156 4.340 0.004 0.000 0.209 186 L C 2.527 179.428 176.870 0.052 0.000 1.094 186 L CA 0.898 55.654 54.840 -0.139 0.000 0.763 186 L CB -0.403 41.449 42.059 -0.346 0.000 0.908 186 L HN 0.074 nan 8.230 nan 0.000 0.437 187 R N -0.203 120.308 120.500 0.019 0.000 2.115 187 R HA -0.100 4.242 4.340 0.004 0.000 0.226 187 R C 2.036 178.331 176.300 -0.009 0.000 1.100 187 R CA 0.818 56.937 56.100 0.033 0.000 0.980 187 R CB -0.285 29.952 30.300 -0.104 0.000 0.875 187 R HN 0.412 nan 8.270 nan 0.000 0.445 188 E N 0.045 120.205 120.200 -0.067 0.000 2.047 188 E HA -0.094 4.259 4.350 0.004 0.000 0.191 188 E C 1.754 178.276 176.600 -0.131 0.000 0.987 188 E CA 0.911 57.262 56.400 -0.081 0.000 0.799 188 E CB 0.190 29.844 29.700 -0.075 0.000 0.752 188 E HN 0.062 nan 8.360 nan 0.000 0.449 189 M N 0.707 120.151 119.600 -0.260 0.000 2.254 189 M HA -0.115 4.367 4.480 0.004 0.000 0.265 189 M C 1.990 178.236 176.300 -0.090 0.000 1.066 189 M CA 1.225 56.373 55.300 -0.252 0.000 1.123 189 M CB -0.928 31.404 32.600 -0.446 0.000 1.388 189 M HN 0.171 nan 8.290 nan 0.000 0.425 190 E N -0.289 119.901 120.200 -0.017 0.000 2.265 190 E HA -0.099 4.254 4.350 0.004 0.000 0.196 190 E C 1.730 178.344 176.600 0.022 0.000 0.996 190 E CA 1.166 57.592 56.400 0.043 0.000 0.832 190 E CB -0.519 29.254 29.700 0.123 0.000 0.756 190 E HN 0.258 nan 8.360 nan 0.000 0.491 191 V N 1.248 121.165 119.914 0.005 0.000 2.719 191 V HA -0.132 3.991 4.120 0.004 0.000 0.252 191 V C 2.074 178.169 176.094 0.001 0.000 1.065 191 V CA 1.613 63.916 62.300 0.006 0.000 1.086 191 V CB -0.293 31.533 31.823 0.006 0.000 0.700 191 V HN 0.247 nan 8.190 nan 0.000 0.467 192 K N -0.850 119.543 120.400 -0.011 0.000 2.186 192 K HA -0.018 4.305 4.320 0.004 0.000 0.202 192 K C 1.658 178.259 176.600 0.001 0.000 1.052 192 K CA 1.209 57.491 56.287 -0.008 0.000 0.965 192 K CB -0.151 32.336 32.500 -0.021 0.000 0.746 192 K HN 0.388 nan 8.250 nan 0.000 0.457 193 C N 1.897 121.200 119.300 0.005 0.000 2.625 193 C HA 0.163 4.626 4.460 0.004 0.000 0.285 193 C C 0.740 175.749 174.990 0.033 0.000 1.279 193 C CA -0.725 58.306 59.018 0.021 0.000 1.698 193 C CB -1.271 26.485 27.740 0.026 0.000 1.821 193 C HN 0.246 nan 8.230 nan 0.000 0.600 194 K N 2.308 122.725 120.400 0.029 0.000 2.339 194 K HA 0.250 4.573 4.320 0.004 0.000 0.286 194 K C -2.388 174.236 176.600 0.041 0.000 1.050 194 K CA -0.956 55.354 56.287 0.038 0.000 0.956 194 K CB 0.590 33.108 32.500 0.030 0.000 0.990 194 K HN 0.084 nan 8.250 nan 0.000 0.475 195 P HA 0.050 nan 4.420 nan 0.000 0.272 195 P C -1.200 176.160 177.300 0.100 0.000 1.230 195 P CA -0.329 62.817 63.100 0.077 0.000 0.788 195 P CB 0.456 32.234 31.700 0.129 0.000 0.949 196 K N 1.585 122.058 120.400 0.122 0.000 2.339 196 K HA 0.091 4.413 4.320 0.004 0.000 0.286 196 K C 1.180 177.878 176.600 0.163 0.000 1.050 196 K CA -0.217 56.141 56.287 0.118 0.000 0.956 196 K CB 0.236 32.796 32.500 0.100 0.000 0.990 196 K HN 0.117 nan 8.250 nan 0.000 0.475 197 V N 2.286 122.232 119.914 0.054 0.000 2.282 197 V HA -0.222 3.900 4.120 0.004 0.000 0.249 197 V C 1.879 177.933 176.094 -0.067 0.000 1.057 197 V CA 2.518 64.809 62.300 -0.016 0.000 1.032 197 V CB -0.570 31.213 31.823 -0.066 0.000 0.645 197 V HN 0.988 nan 8.190 nan 0.000 0.447 198 G N -1.342 107.438 108.800 -0.034 0.000 3.314 198 G HA2 -0.053 3.909 3.960 0.004 0.000 0.238 198 G HA3 -0.053 3.909 3.960 0.004 0.000 0.238 198 G C 1.041 175.918 174.900 -0.038 0.000 1.184 198 G CA 0.339 45.401 45.100 -0.064 0.000 0.806 198 G HN 0.705 nan 8.290 nan 0.000 0.536 199 Y N -0.520 119.770 120.300 -0.018 0.000 2.256 199 Y HA -0.085 4.468 4.550 0.004 0.000 0.288 199 Y C 2.253 178.149 175.900 -0.007 0.000 1.155 199 Y CA 1.272 59.364 58.100 -0.012 0.000 1.203 199 Y CB -0.375 38.080 38.460 -0.007 0.000 0.980 199 Y HN 0.185 nan 8.280 nan 0.000 0.530 200 M N 1.546 120.887 119.600 -0.431 0.000 2.159 200 M HA -0.122 4.361 4.480 0.004 0.000 0.263 200 M C 1.749 177.999 176.300 -0.084 0.000 1.063 200 M CA 1.656 56.785 55.300 -0.284 0.000 1.110 200 M CB -0.500 31.861 32.600 -0.400 0.000 1.374 200 M HN 0.336 nan 8.290 nan 0.000 0.411 201 K N -0.723 119.630 120.400 -0.079 0.000 2.211 201 K HA -0.129 4.194 4.320 0.004 0.000 0.203 201 K C 1.825 178.422 176.600 -0.005 0.000 1.050 201 K CA 1.104 57.368 56.287 -0.038 0.000 0.945 201 K CB -0.173 32.302 32.500 -0.042 0.000 0.732 201 K HN 0.391 nan 8.250 nan 0.000 0.451 202 K N 0.649 121.062 120.400 0.020 0.000 2.305 202 K HA 0.023 4.346 4.320 0.004 0.000 0.199 202 K C 0.424 177.054 176.600 0.050 0.000 1.047 202 K CA 0.327 56.636 56.287 0.036 0.000 0.976 202 K CB 0.315 32.844 32.500 0.049 0.000 0.765 202 K HN 0.108 nan 8.250 nan 0.000 0.474 203 Q N 1.630 121.477 119.800 0.078 0.000 2.307 203 Q HA 0.050 4.393 4.340 0.004 0.000 0.261 203 Q C -1.852 174.176 176.000 0.047 0.000 1.051 203 Q CA -1.111 54.741 55.803 0.081 0.000 0.911 203 Q CB 1.033 29.855 28.738 0.139 0.000 1.227 203 Q HN 0.121 nan 8.270 nan 0.000 0.418 204 P HA -0.017 nan 4.420 nan 0.000 0.240 204 P C 0.257 177.571 177.300 0.022 0.000 1.190 204 P CA 0.743 63.857 63.100 0.022 0.000 0.781 204 P CB 0.620 32.330 31.700 0.017 0.000 0.931 205 D N -0.507 119.912 120.400 0.032 0.000 2.520 205 D HA 0.156 4.798 4.640 0.004 0.000 0.223 205 D C 0.500 176.821 176.300 0.036 0.000 1.186 205 D CA -0.169 53.849 54.000 0.029 0.000 0.821 205 D CB 0.381 41.199 40.800 0.029 0.000 1.072 205 D HN 0.172 nan 8.370 nan 0.000 0.518 206 I N -1.507 119.092 120.570 0.047 0.000 2.785 206 I HA 0.701 4.874 4.170 0.004 0.000 0.302 206 I C -0.436 175.708 176.117 0.044 0.000 1.069 206 I CA -0.754 60.578 61.300 0.054 0.000 1.045 206 I CB 2.263 40.312 38.000 0.081 0.000 1.236 206 I HN -0.168 nan 8.210 nan 0.000 0.429 207 T N -0.590 113.986 114.554 0.036 0.000 2.907 207 T HA 0.398 4.751 4.350 0.004 0.000 0.290 207 T C 0.611 175.321 174.700 0.016 0.000 1.066 207 T CA -0.830 61.278 62.100 0.014 0.000 1.012 207 T CB 1.387 70.260 68.868 0.008 0.000 1.184 207 T HN 0.636 nan 8.240 nan 0.000 0.522 208 N N 0.907 119.599 118.700 -0.013 0.000 2.091 208 N HA -0.181 4.562 4.740 0.004 0.000 0.193 208 N C 2.017 177.548 175.510 0.035 0.000 1.021 208 N CA 1.823 54.870 53.050 -0.004 0.000 0.862 208 N CB -0.702 37.770 38.487 -0.024 0.000 1.018 208 N HN 0.686 nan 8.380 nan 0.000 0.429 209 S N 0.534 116.252 115.700 0.030 0.000 2.368 209 S HA -0.025 4.447 4.470 0.004 0.000 0.225 209 S C 1.967 176.601 174.600 0.058 0.000 1.030 209 S CA 0.849 59.076 58.200 0.045 0.000 0.999 209 S CB -0.055 63.161 63.200 0.027 0.000 0.844 209 S HN 0.240 nan 8.310 nan 0.000 0.459 210 M N 0.445 120.075 119.600 0.050 0.000 2.229 210 M HA -0.034 4.448 4.480 0.004 0.000 0.264 210 M C 2.508 178.853 176.300 0.074 0.000 1.063 210 M CA 1.212 56.545 55.300 0.054 0.000 1.114 210 M CB -0.312 32.317 32.600 0.047 0.000 1.387 210 M HN 0.314 nan 8.290 nan 0.000 0.420 211 R N 0.620 121.172 120.500 0.086 0.000 2.073 211 R HA -0.078 4.264 4.340 0.004 0.000 0.229 211 R C 2.223 178.588 176.300 0.109 0.000 1.120 211 R CA 1.427 57.592 56.100 0.108 0.000 0.967 211 R CB -0.217 30.154 30.300 0.119 0.000 0.862 211 R HN 0.334 nan 8.270 nan 0.000 0.436 212 A N 1.452 124.335 122.820 0.105 0.000 1.892 212 A HA -0.191 4.132 4.320 0.004 0.000 0.218 212 A C 2.159 179.814 177.584 0.119 0.000 1.188 212 A CA 1.633 53.740 52.037 0.117 0.000 0.631 212 A CB -0.622 18.473 19.000 0.158 0.000 0.822 212 A HN 0.364 nan 8.150 nan 0.000 0.447 213 I N -0.942 119.696 120.570 0.114 0.000 2.208 213 I HA -0.249 3.923 4.170 0.004 0.000 0.245 213 I C 2.479 178.691 176.117 0.158 0.000 1.097 213 I CA 1.483 62.853 61.300 0.118 0.000 1.363 213 I CB -0.311 37.735 38.000 0.077 0.000 1.051 213 I HN 0.447 nan 8.210 nan 0.000 0.413 214 L N 0.306 121.616 121.223 0.145 0.000 2.027 214 L HA -0.124 4.218 4.340 0.004 0.000 0.206 214 L C 2.370 179.411 176.870 0.285 0.000 1.074 214 L CA 1.676 56.640 54.840 0.206 0.000 0.745 214 L CB -0.354 41.793 42.059 0.147 0.000 0.898 214 L HN -0.065 nan 8.230 nan 0.000 0.433 215 V N -0.010 120.012 119.914 0.180 0.000 2.261 215 V HA -0.313 3.809 4.120 0.004 0.000 0.246 215 V C 2.333 178.501 176.094 0.123 0.000 1.047 215 V CA 2.079 64.456 62.300 0.128 0.000 1.015 215 V CB -0.808 31.053 31.823 0.063 0.000 0.642 215 V HN 0.545 nan 8.190 nan 0.000 0.446 216 D N -1.246 119.226 120.400 0.120 0.000 2.172 216 D HA -0.288 4.355 4.640 0.004 0.000 0.196 216 D C 1.823 178.218 176.300 0.159 0.000 0.999 216 D CA 1.709 55.773 54.000 0.106 0.000 0.856 216 D CB -0.235 40.627 40.800 0.104 0.000 0.934 216 D HN 0.606 nan 8.370 nan 0.000 0.453 217 W N 0.506 121.834 121.300 0.047 0.000 2.402 217 W HA -0.021 4.649 4.660 0.018 0.000 0.286 217 W C 1.600 178.163 176.519 0.074 0.000 1.221 217 W CA 0.918 58.298 57.345 0.060 0.000 1.257 217 W CB -0.220 29.279 29.460 0.065 0.000 1.120 217 W HN 0.019 nan 8.180 nan 0.000 0.551 218 L N -0.405 120.816 121.223 -0.003 0.000 2.109 218 L HA -0.199 4.144 4.340 0.004 0.000 0.207 218 L C 2.338 179.111 176.870 -0.161 0.000 1.086 218 L CA 0.943 55.670 54.840 -0.189 0.000 0.760 218 L CB -1.221 40.841 42.059 0.005 0.000 0.910 218 L HN -0.172 nan 8.230 nan 0.000 0.437 219 V N 0.141 120.017 119.914 -0.064 0.000 2.252 219 V HA -0.340 3.783 4.120 0.004 0.000 0.249 219 V C 2.392 178.449 176.094 -0.062 0.000 1.056 219 V CA 2.049 64.330 62.300 -0.031 0.000 1.022 219 V CB -0.559 31.271 31.823 0.012 0.000 0.641 219 V HN 0.469 nan 8.190 nan 0.000 0.445 220 E N -0.340 119.803 120.200 -0.095 0.000 2.114 220 E HA -0.232 4.121 4.350 0.004 0.000 0.199 220 E C 2.186 178.677 176.600 -0.182 0.000 1.008 220 E CA 1.818 58.146 56.400 -0.120 0.000 0.810 220 E CB -0.267 29.359 29.700 -0.124 0.000 0.739 220 E HN 0.491 nan 8.360 nan 0.000 0.456 221 V N 0.348 120.073 119.914 -0.315 0.000 2.323 221 V HA -0.156 3.967 4.120 0.004 0.000 0.244 221 V C 2.326 178.409 176.094 -0.017 0.000 1.041 221 V CA 1.905 64.062 62.300 -0.237 0.000 1.025 221 V CB -0.802 30.739 31.823 -0.470 0.000 0.656 221 V HN 0.415 nan 8.190 nan 0.000 0.451 222 G N -0.760 108.023 108.800 -0.028 0.000 2.448 222 G HA2 -0.191 3.772 3.960 0.004 0.000 0.219 222 G HA3 -0.191 3.772 3.960 0.004 0.000 0.219 222 G C 1.507 176.432 174.900 0.042 0.000 1.127 222 G CA 0.489 45.616 45.100 0.045 0.000 0.766 222 G HN 0.442 nan 8.290 nan 0.000 0.552 223 E N 0.518 120.717 120.200 -0.001 0.000 2.046 223 E HA -0.089 4.264 4.350 0.004 0.000 0.190 223 E C 2.384 178.948 176.600 -0.060 0.000 0.982 223 E CA 1.258 57.651 56.400 -0.011 0.000 0.800 223 E CB -0.218 29.473 29.700 -0.016 0.000 0.756 223 E HN 0.577 nan 8.360 nan 0.000 0.449 224 E N 0.011 120.134 120.200 -0.127 0.000 2.077 224 E HA -0.177 4.176 4.350 0.004 0.000 0.193 224 E C 1.166 177.528 176.600 -0.397 0.000 0.989 224 E CA 1.258 57.484 56.400 -0.291 0.000 0.800 224 E CB -0.330 29.125 29.700 -0.408 0.000 0.746 224 E HN 0.311 nan 8.360 nan 0.000 0.452 225 Y N 0.240 120.495 120.300 -0.074 0.000 2.493 225 Y HA 0.312 4.831 4.550 -0.051 0.000 0.275 225 Y C 0.045 175.927 175.900 -0.030 0.000 1.183 225 Y CA 0.041 58.098 58.100 -0.072 0.000 1.258 225 Y CB 0.284 38.668 38.460 -0.126 0.000 1.108 225 Y HN -0.091 nan 8.280 nan 0.000 0.521 226 K N -0.059 120.381 120.400 0.067 0.000 3.088 226 K HA -0.228 4.095 4.320 0.004 0.000 0.273 226 K C -0.334 176.321 176.600 0.092 0.000 1.111 226 K CA 0.300 56.622 56.287 0.058 0.000 0.803 226 K CB -1.941 30.579 32.500 0.035 0.000 1.226 226 K HN 0.368 nan 8.250 nan 0.000 0.485 227 L N 1.539 122.831 121.223 0.115 0.000 2.483 227 L HA -0.015 4.328 4.340 0.004 0.000 0.275 227 L C 1.358 178.298 176.870 0.116 0.000 1.220 227 L CA -0.086 54.826 54.840 0.120 0.000 0.833 227 L CB 0.218 42.352 42.059 0.124 0.000 1.102 227 L HN 0.148 nan 8.230 nan 0.000 0.490 228 Q N 1.429 121.300 119.800 0.119 0.000 2.432 228 Q HA -0.015 4.328 4.340 0.004 0.000 0.264 228 Q C 0.631 176.718 176.000 0.145 0.000 1.035 228 Q CA 0.041 55.919 55.803 0.126 0.000 0.908 228 Q CB 0.396 29.203 28.738 0.114 0.000 1.280 228 Q HN 0.462 nan 8.270 nan 0.000 0.455 229 N N 1.377 120.181 118.700 0.173 0.000 2.270 229 N HA -0.153 4.589 4.740 0.004 0.000 0.181 229 N C 1.367 177.034 175.510 0.262 0.000 1.016 229 N CA 0.754 53.937 53.050 0.222 0.000 0.870 229 N CB 0.067 38.711 38.487 0.262 0.000 0.979 229 N HN 0.540 nan 8.380 nan 0.000 0.431 230 E N 0.565 120.867 120.200 0.169 0.000 2.118 230 E HA -0.105 4.247 4.350 0.004 0.000 0.195 230 E C 1.422 178.105 176.600 0.138 0.000 0.992 230 E CA 1.516 57.991 56.400 0.125 0.000 0.804 230 E CB -0.406 29.345 29.700 0.084 0.000 0.741 230 E HN 0.263 nan 8.360 nan 0.000 0.458 231 T N 1.360 115.993 114.554 0.133 0.000 2.674 231 T HA -0.124 4.229 4.350 0.004 0.000 0.265 231 T C 1.841 176.578 174.700 0.061 0.000 1.039 231 T CA 1.115 63.281 62.100 0.110 0.000 1.150 231 T CB -0.457 68.489 68.868 0.130 0.000 0.864 231 T HN 0.151 nan 8.240 nan 0.000 0.427 232 L N 0.188 121.456 121.223 0.075 0.000 1.963 232 L HA -0.314 4.029 4.340 0.004 0.000 0.220 232 L C 2.570 179.406 176.870 -0.056 0.000 1.076 232 L CA 2.155 56.999 54.840 0.008 0.000 0.772 232 L CB -0.519 41.544 42.059 0.007 0.000 0.892 232 L HN 0.390 nan 8.230 nan 0.000 0.435 233 H N -0.638 118.406 119.070 -0.042 0.000 2.292 233 H HA -0.270 4.287 4.556 0.002 0.000 0.292 233 H C 2.176 177.395 175.328 -0.182 0.000 1.100 233 H CA 2.401 58.403 56.048 -0.077 0.000 1.238 233 H CB -0.325 29.411 29.762 -0.044 0.000 1.355 233 H HN 0.263 nan 8.280 nan 0.000 0.484 234 L N -0.439 120.706 121.223 -0.131 0.000 1.989 234 L HA -0.266 4.076 4.340 0.004 0.000 0.211 234 L C 2.805 179.080 176.870 -0.991 0.000 1.071 234 L CA 1.091 55.612 54.840 -0.533 0.000 0.749 234 L CB -0.629 41.181 42.059 -0.415 0.000 0.890 234 L HN 0.391 nan 8.230 nan 0.000 0.431 235 A N -0.362 122.137 122.820 -0.535 0.000 1.892 235 A HA -0.203 4.120 4.320 0.004 0.000 0.218 235 A C 2.323 179.788 177.584 -0.198 0.000 1.188 235 A CA 2.187 54.046 52.037 -0.298 0.000 0.631 235 A CB -1.020 17.946 19.000 -0.056 0.000 0.822 235 A HN 0.218 nan 8.150 nan 0.000 0.447 236 V N 1.474 121.293 119.914 -0.158 0.000 2.255 236 V HA -0.327 3.795 4.120 0.004 0.000 0.247 236 V C 2.591 178.652 176.094 -0.056 0.000 1.051 236 V CA 2.256 64.512 62.300 -0.073 0.000 1.018 236 V CB -1.081 30.691 31.823 -0.084 0.000 0.641 236 V HN 0.810 nan 8.190 nan 0.000 0.445 237 N N -0.153 118.469 118.700 -0.128 0.000 2.094 237 N HA -0.254 4.489 4.740 0.004 0.000 0.191 237 N C 1.908 177.447 175.510 0.049 0.000 1.023 237 N CA 2.203 55.214 53.050 -0.066 0.000 0.857 237 N CB -0.254 38.157 38.487 -0.128 0.000 1.013 237 N HN 0.534 nan 8.380 nan 0.000 0.426 238 Y N 1.089 121.380 120.300 -0.016 0.000 2.242 238 Y HA 0.019 4.570 4.550 0.002 0.000 0.291 238 Y C 2.494 178.397 175.900 0.005 0.000 1.137 238 Y CA 0.227 58.310 58.100 -0.027 0.000 1.181 238 Y CB -0.737 37.682 38.460 -0.069 0.000 0.989 238 Y HN 0.052 nan 8.280 nan 0.000 0.527 239 I N -0.158 120.496 120.570 0.140 0.000 2.202 239 I HA -0.269 3.903 4.170 0.004 0.000 0.242 239 I C 2.006 178.168 176.117 0.075 0.000 1.091 239 I CA 1.573 62.928 61.300 0.091 0.000 1.368 239 I CB -0.302 37.736 38.000 0.063 0.000 1.058 239 I HN 0.079 nan 8.210 nan 0.000 0.410 240 D N 0.572 121.002 120.400 0.050 0.000 2.144 240 D HA -0.126 4.517 4.640 0.004 0.000 0.200 240 D C 2.355 178.560 176.300 -0.159 0.000 0.978 240 D CA 1.065 55.048 54.000 -0.028 0.000 0.833 240 D CB -0.141 40.740 40.800 0.134 0.000 0.961 240 D HN 0.229 nan 8.370 nan 0.000 0.470 241 R N -0.571 119.920 120.500 -0.016 0.000 2.120 241 R HA -0.087 4.255 4.340 0.004 0.000 0.234 241 R C 2.173 178.436 176.300 -0.062 0.000 1.123 241 R CA 0.639 56.724 56.100 -0.026 0.000 0.975 241 R CB -0.286 30.045 30.300 0.050 0.000 0.866 241 R HN 0.163 nan 8.270 nan 0.000 0.446 242 F N 0.881 120.745 119.950 -0.144 0.000 2.113 242 F HA -0.080 4.451 4.527 0.007 0.000 0.297 242 F C 1.616 177.294 175.800 -0.202 0.000 1.103 242 F CA 1.334 59.250 58.000 -0.141 0.000 1.248 242 F CB 0.010 38.951 39.000 -0.097 0.000 0.999 242 F HN -0.110 nan 8.300 nan 0.000 0.475 243 L N -0.537 120.608 121.223 -0.130 0.000 2.551 243 L HA -0.093 4.250 4.340 0.004 0.000 0.228 243 L C 2.102 178.640 176.870 -0.554 0.000 1.153 243 L CA 0.489 55.147 54.840 -0.304 0.000 0.851 243 L CB -0.707 41.181 42.059 -0.286 0.000 0.959 243 L HN 0.058 nan 8.230 nan 0.000 0.451 244 S N -0.746 114.602 115.700 -0.588 0.000 2.474 244 S HA -0.106 4.367 4.470 0.004 0.000 0.235 244 S C 1.992 176.477 174.600 -0.192 0.000 0.997 244 S CA 1.341 59.331 58.200 -0.350 0.000 0.949 244 S CB 0.029 63.099 63.200 -0.218 0.000 0.766 244 S HN 0.640 nan 8.310 nan 0.000 0.517 245 S N -0.714 114.829 115.700 -0.262 0.000 2.653 245 S HA 0.339 4.811 4.470 0.004 0.000 0.259 245 S C 0.257 174.703 174.600 -0.257 0.000 1.076 245 S CA -0.439 57.629 58.200 -0.221 0.000 1.051 245 S CB 0.202 63.268 63.200 -0.223 0.000 0.994 245 S HN 0.122 nan 8.310 nan 0.000 0.552 246 M N 3.015 122.380 119.600 -0.390 0.000 2.101 246 M HA 0.495 4.978 4.480 0.004 0.000 0.340 246 M C -0.518 175.685 176.300 -0.162 0.000 1.057 246 M CA -0.146 54.938 55.300 -0.360 0.000 0.984 246 M CB 0.929 33.084 32.600 -0.742 0.000 1.560 246 M HN 0.078 nan 8.290 nan 0.000 0.435 247 S N 2.455 118.111 115.700 -0.074 0.000 2.537 247 S HA 0.356 4.829 4.470 0.004 0.000 0.286 247 S C 0.016 174.636 174.600 0.033 0.000 1.299 247 S CA -0.335 57.863 58.200 -0.004 0.000 1.067 247 S CB 0.264 63.464 63.200 -0.001 0.000 0.864 247 S HN 0.491 nan 8.310 nan 0.000 0.494 248 V N 5.412 125.366 119.914 0.068 0.000 2.577 248 V HA 0.345 4.468 4.120 0.004 0.000 0.303 248 V C -0.063 176.071 176.094 0.066 0.000 1.042 248 V CA -0.795 61.557 62.300 0.086 0.000 0.872 248 V CB 1.680 33.585 31.823 0.137 0.000 0.998 248 V HN 0.727 nan 8.190 nan 0.000 0.423 249 L N 4.704 125.958 121.223 0.052 0.000 2.439 249 L HA 0.312 4.655 4.340 0.004 0.000 0.269 249 L C 2.055 178.953 176.870 0.047 0.000 1.179 249 L CA -0.225 54.641 54.840 0.044 0.000 0.828 249 L CB 0.504 42.585 42.059 0.036 0.000 1.106 249 L HN 0.843 nan 8.230 nan 0.000 0.467 250 R N 1.924 122.449 120.500 0.041 0.000 2.170 250 R HA -0.152 4.191 4.340 0.004 0.000 0.242 250 R C 1.538 177.863 176.300 0.042 0.000 1.145 250 R CA 1.579 57.702 56.100 0.038 0.000 0.984 250 R CB -0.725 29.591 30.300 0.027 0.000 0.869 250 R HN 0.839 nan 8.270 nan 0.000 0.455 251 G N 0.767 109.596 108.800 0.048 0.000 2.484 251 G HA2 -0.120 3.842 3.960 0.004 0.000 0.218 251 G HA3 -0.120 3.842 3.960 0.004 0.000 0.218 251 G C 1.222 176.211 174.900 0.148 0.000 1.130 251 G CA 0.154 45.298 45.100 0.072 0.000 0.784 251 G HN 0.160 nan 8.290 nan 0.000 0.543 252 K N -0.324 120.131 120.400 0.093 0.000 2.355 252 K HA 0.264 4.587 4.320 0.004 0.000 0.198 252 K C 1.946 178.523 176.600 -0.039 0.000 1.039 252 K CA -0.445 55.863 56.287 0.034 0.000 1.075 252 K CB 0.080 32.579 32.500 -0.000 0.000 0.870 252 K HN 0.252 nan 8.250 nan 0.000 0.540 253 L N 2.306 123.540 121.223 0.019 0.000 1.997 253 L HA -0.242 4.101 4.340 0.004 0.000 0.216 253 L C 2.293 179.140 176.870 -0.038 0.000 1.074 253 L CA 2.068 56.912 54.840 0.006 0.000 0.763 253 L CB -0.573 41.508 42.059 0.036 0.000 0.890 253 L HN 0.275 nan 8.230 nan 0.000 0.434 254 Q N -1.554 118.242 119.800 -0.007 0.000 2.291 254 Q HA -0.194 4.149 4.340 0.004 0.000 0.205 254 Q C 2.125 178.055 176.000 -0.117 0.000 0.970 254 Q CA 1.196 56.980 55.803 -0.032 0.000 0.876 254 Q CB -0.085 28.622 28.738 -0.051 0.000 0.935 254 Q HN 0.516 nan 8.270 nan 0.000 0.455 255 L N -0.362 120.573 121.223 -0.480 0.000 2.027 255 L HA -0.120 4.222 4.340 0.004 0.000 0.206 255 L C 2.067 178.708 176.870 -0.383 0.000 1.074 255 L CA 1.346 55.727 54.840 -0.764 0.000 0.745 255 L CB -0.653 40.745 42.059 -1.101 0.000 0.898 255 L HN 0.038 nan 8.230 nan 0.000 0.433 256 V N 0.230 119.947 119.914 -0.329 0.000 2.255 256 V HA -0.260 3.862 4.120 0.004 0.000 0.247 256 V C 2.639 178.591 176.094 -0.238 0.000 1.051 256 V CA 1.955 64.025 62.300 -0.383 0.000 1.018 256 V CB -1.751 29.824 31.823 -0.413 0.000 0.641 256 V HN 0.617 nan 8.190 nan 0.000 0.445 257 G N -0.446 108.302 108.800 -0.088 0.000 2.469 257 G HA2 -0.279 3.683 3.960 0.004 0.000 0.219 257 G HA3 -0.279 3.683 3.960 0.004 0.000 0.219 257 G C 1.671 176.646 174.900 0.124 0.000 1.150 257 G CA 1.713 46.850 45.100 0.063 0.000 0.763 257 G HN 0.500 nan 8.290 nan 0.000 0.561 258 T N 1.694 116.332 114.554 0.140 0.000 2.708 258 T HA 0.005 4.358 4.350 0.004 0.000 0.266 258 T C 2.811 177.450 174.700 -0.101 0.000 1.037 258 T CA 1.638 63.836 62.100 0.163 0.000 1.146 258 T CB -0.438 68.550 68.868 0.199 0.000 0.865 258 T HN 0.385 nan 8.240 nan 0.000 0.435 259 A N 1.416 124.134 122.820 -0.169 0.000 1.930 259 A HA 0.226 4.548 4.320 0.004 0.000 0.217 259 A C 2.646 180.106 177.584 -0.206 0.000 1.175 259 A CA 1.701 53.595 52.037 -0.238 0.000 0.627 259 A CB -1.057 17.794 19.000 -0.250 0.000 0.815 259 A HN 0.508 nan 8.150 nan 0.000 0.443 260 A N -1.140 121.600 122.820 -0.135 0.000 1.933 260 A HA -0.112 4.210 4.320 0.004 0.000 0.218 260 A C 2.129 179.739 177.584 0.044 0.000 1.175 260 A CA 2.199 54.242 52.037 0.009 0.000 0.628 260 A CB -0.459 18.574 19.000 0.055 0.000 0.814 260 A HN 0.478 nan 8.150 nan 0.000 0.444 261 M N -0.621 118.968 119.600 -0.018 0.000 2.086 261 M HA -0.060 4.423 4.480 0.004 0.000 0.261 261 M C 1.895 178.111 176.300 -0.139 0.000 1.067 261 M CA 1.482 56.790 55.300 0.013 0.000 1.116 261 M CB -0.862 31.822 32.600 0.140 0.000 1.348 261 M HN 0.367 nan 8.290 nan 0.000 0.407 262 L N -0.237 120.658 121.223 -0.547 0.000 2.042 262 L HA -0.155 4.187 4.340 0.004 0.000 0.210 262 L C 2.104 178.828 176.870 -0.244 0.000 1.076 262 L CA 1.909 56.289 54.840 -0.766 0.000 0.749 262 L CB -0.953 40.592 42.059 -0.856 0.000 0.893 262 L HN 0.406 nan 8.230 nan 0.000 0.432 263 L N -0.781 120.357 121.223 -0.143 0.000 2.056 263 L HA -0.143 4.200 4.340 0.004 0.000 0.207 263 L C 2.666 179.614 176.870 0.130 0.000 1.078 263 L CA 1.159 55.971 54.840 -0.046 0.000 0.749 263 L CB -0.771 41.202 42.059 -0.144 0.000 0.901 263 L HN 0.391 nan 8.230 nan 0.000 0.433 264 A N -0.572 122.397 122.820 0.249 0.000 1.908 264 A HA -0.231 4.091 4.320 0.004 0.000 0.218 264 A C 2.472 180.209 177.584 0.254 0.000 1.181 264 A CA 2.260 54.486 52.037 0.316 0.000 0.627 264 A CB -0.692 18.405 19.000 0.161 0.000 0.818 264 A HN 0.424 nan 8.150 nan 0.000 0.445 265 S N -0.028 115.778 115.700 0.177 0.000 2.359 265 S HA -0.187 4.286 4.470 0.004 0.000 0.224 265 S C 1.915 176.611 174.600 0.160 0.000 1.035 265 S CA 1.736 60.045 58.200 0.182 0.000 1.018 265 S CB -0.315 63.026 63.200 0.235 0.000 0.876 265 S HN 0.652 nan 8.310 nan 0.000 0.448 266 K N 0.174 120.654 120.400 0.134 0.000 2.152 266 K HA -0.099 4.224 4.320 0.004 0.000 0.206 266 K C 1.837 178.515 176.600 0.131 0.000 1.048 266 K CA 1.397 57.749 56.287 0.108 0.000 0.933 266 K CB -0.264 32.283 32.500 0.080 0.000 0.721 266 K HN 0.342 nan 8.250 nan 0.000 0.447 267 F N 1.551 121.533 119.950 0.054 0.000 2.118 267 F HA -0.130 4.398 4.527 0.002 0.000 0.293 267 F C 2.340 178.170 175.800 0.051 0.000 1.102 267 F CA 1.468 59.504 58.000 0.061 0.000 1.247 267 F CB 0.121 39.185 39.000 0.106 0.000 1.017 267 F HN -0.111 nan 8.300 nan 0.000 0.475 268 E N 0.244 120.587 120.200 0.238 0.000 2.140 268 E HA -0.005 4.348 4.350 0.004 0.000 0.191 268 E C 0.373 176.990 176.600 0.028 0.000 0.973 268 E CA 0.290 56.763 56.400 0.122 0.000 0.829 268 E CB -0.159 29.687 29.700 0.242 0.000 0.781 268 E HN 0.217 nan 8.360 nan 0.000 0.466 269 E N 0.349 120.584 120.200 0.058 0.000 2.366 269 E HA 0.045 4.398 4.350 0.004 0.000 0.266 269 E C 1.302 177.876 176.600 -0.044 0.000 1.051 269 E CA -0.001 56.421 56.400 0.036 0.000 0.884 269 E CB 0.996 30.750 29.700 0.090 0.000 1.006 269 E HN 0.206 nan 8.360 nan 0.000 0.417 270 I N 1.047 121.558 120.570 -0.098 0.000 2.162 270 I HA -0.230 3.942 4.170 0.004 0.000 0.238 270 I C 0.434 176.331 176.117 -0.366 0.000 1.076 270 I CA 1.180 62.304 61.300 -0.293 0.000 1.353 270 I CB -0.061 37.691 38.000 -0.414 0.000 1.063 270 I HN 0.380 nan 8.210 nan 0.000 0.408 271 Y N 2.608 122.924 120.300 0.026 0.000 2.841 271 Y HA 0.340 4.911 4.550 0.035 0.000 0.329 271 Y C -2.081 173.847 175.900 0.045 0.000 1.062 271 Y CA -3.336 54.783 58.100 0.031 0.000 1.281 271 Y CB -0.652 37.824 38.460 0.027 0.000 1.147 271 Y HN 0.047 nan 8.280 nan 0.000 0.521 272 P HA 0.088 nan 4.420 nan 0.000 0.269 272 P C -2.527 174.855 177.300 0.136 0.000 1.215 272 P CA -1.201 61.988 63.100 0.149 0.000 0.780 272 P CB 0.495 32.276 31.700 0.136 0.000 0.898 273 P HA 0.092 nan 4.420 nan 0.000 0.271 273 P C 0.134 177.481 177.300 0.079 0.000 1.216 273 P CA -0.002 63.057 63.100 -0.068 0.000 0.776 273 P CB 0.522 31.886 31.700 -0.560 0.000 0.881 274 E N 1.355 121.578 120.200 0.039 0.000 2.392 274 E HA 0.056 4.409 4.350 0.004 0.000 0.259 274 E C 0.587 177.317 176.600 0.216 0.000 1.108 274 E CA -0.873 55.596 56.400 0.114 0.000 0.916 274 E CB 0.384 30.125 29.700 0.068 0.000 0.989 274 E HN 0.061 nan 8.360 nan 0.000 0.432 275 V N 2.091 122.131 119.914 0.209 0.000 2.282 275 V HA -0.361 3.762 4.120 0.004 0.000 0.249 275 V C 2.438 178.671 176.094 0.231 0.000 1.057 275 V CA 2.679 65.119 62.300 0.233 0.000 1.032 275 V CB -1.168 30.723 31.823 0.114 0.000 0.645 275 V HN 0.886 nan 8.190 nan 0.000 0.447 276 A N -0.545 122.363 122.820 0.148 0.000 1.978 276 A HA -0.279 4.044 4.320 0.004 0.000 0.220 276 A C 2.139 179.809 177.584 0.142 0.000 1.170 276 A CA 2.050 54.166 52.037 0.131 0.000 0.636 276 A CB -0.496 18.552 19.000 0.080 0.000 0.810 276 A HN 0.670 nan 8.150 nan 0.000 0.448 277 E N -1.644 118.600 120.200 0.072 0.000 2.274 277 E HA -0.068 4.285 4.350 0.004 0.000 0.194 277 E C 1.392 177.968 176.600 -0.041 0.000 0.996 277 E CA 0.773 57.166 56.400 -0.013 0.000 0.840 277 E CB -0.168 29.395 29.700 -0.229 0.000 0.772 277 E HN 0.735 nan 8.360 nan 0.000 0.491 278 F N -0.128 119.845 119.950 0.038 0.000 2.149 278 F HA -0.127 4.411 4.527 0.020 0.000 0.294 278 F C 2.222 178.136 175.800 0.190 0.000 1.095 278 F CA 0.550 58.598 58.000 0.079 0.000 1.276 278 F CB -0.454 38.567 39.000 0.036 0.000 1.023 278 F HN -0.152 nan 8.300 nan 0.000 0.480 279 V N -0.540 119.594 119.914 0.367 0.000 2.453 279 V HA -0.351 3.771 4.120 0.004 0.000 0.252 279 V C 1.983 178.250 176.094 0.287 0.000 1.068 279 V CA 1.996 64.471 62.300 0.293 0.000 1.070 279 V CB -1.042 30.916 31.823 0.226 0.000 0.664 279 V HN 0.414 nan 8.190 nan 0.000 0.461 280 Y N 1.672 122.073 120.300 0.170 0.000 2.153 280 Y HA -0.147 4.406 4.550 0.005 0.000 0.289 280 Y C 2.207 178.219 175.900 0.186 0.000 1.127 280 Y CA 1.841 60.029 58.100 0.146 0.000 1.131 280 Y CB -0.255 38.279 38.460 0.123 0.000 0.995 280 Y HN 0.369 nan 8.280 nan 0.000 0.505 281 I N -0.754 119.961 120.570 0.243 0.000 2.916 281 I HA -0.092 4.081 4.170 0.004 0.000 0.267 281 I C 1.787 178.121 176.117 0.362 0.000 1.263 281 I CA 1.561 63.006 61.300 0.242 0.000 1.471 281 I CB -1.520 36.686 38.000 0.344 0.000 1.089 281 I HN 0.245 nan 8.210 nan 0.000 0.468 282 T N -2.993 111.739 114.554 0.296 0.000 3.284 282 T HA 0.069 4.422 4.350 0.004 0.000 0.252 282 T C 0.517 175.189 174.700 -0.046 0.000 1.144 282 T CA 0.272 62.471 62.100 0.164 0.000 1.021 282 T CB -0.948 68.048 68.868 0.214 0.000 0.984 282 T HN 0.376 nan 8.240 nan 0.000 0.545 283 D N 1.246 121.597 120.400 -0.082 0.000 2.811 283 D HA -0.155 4.488 4.640 0.004 0.000 0.231 283 D C -0.061 176.160 176.300 -0.130 0.000 1.157 283 D CA 1.200 55.105 54.000 -0.158 0.000 0.716 283 D CB -1.863 38.860 40.800 -0.127 0.000 1.077 283 D HN 0.601 nan 8.370 nan 0.000 0.428 284 D N -2.825 117.525 120.400 -0.083 0.000 2.751 284 D HA -0.203 4.439 4.640 0.004 0.000 0.233 284 D C 1.031 177.266 176.300 -0.109 0.000 1.149 284 D CA 1.451 55.429 54.000 -0.038 0.000 0.682 284 D CB -0.972 39.831 40.800 0.004 0.000 1.068 284 D HN 0.429 nan 8.370 nan 0.000 0.429 285 T N -1.618 112.790 114.554 -0.242 0.000 2.812 285 T HA -0.102 4.250 4.350 0.004 0.000 0.264 285 T C 0.681 175.104 174.700 -0.461 0.000 1.042 285 T CA 1.123 62.941 62.100 -0.469 0.000 1.140 285 T CB 0.022 68.387 68.868 -0.839 0.000 0.870 285 T HN 0.287 nan 8.240 nan 0.000 0.445 286 Y N 1.202 121.504 120.300 0.003 0.000 2.549 286 Y HA 0.513 5.064 4.550 0.002 0.000 0.339 286 Y C 0.728 176.647 175.900 0.032 0.000 1.053 286 Y CA -1.939 56.168 58.100 0.012 0.000 1.105 286 Y CB 0.723 39.188 38.460 0.009 0.000 1.258 286 Y HN -0.087 nan 8.280 nan 0.000 0.478 287 T N -2.375 112.296 114.554 0.196 0.000 2.918 287 T HA 0.261 4.614 4.350 0.004 0.000 0.283 287 T C 1.030 175.797 174.700 0.112 0.000 1.001 287 T CA -0.938 61.236 62.100 0.124 0.000 1.041 287 T CB 1.575 70.494 68.868 0.085 0.000 1.028 287 T HN 0.785 nan 8.240 nan 0.000 0.511 288 K N 0.736 121.194 120.400 0.096 0.000 2.074 288 K HA -0.180 4.143 4.320 0.004 0.000 0.209 288 K C 2.214 178.846 176.600 0.053 0.000 1.048 288 K CA 1.407 57.743 56.287 0.082 0.000 0.926 288 K CB -0.155 32.392 32.500 0.077 0.000 0.713 288 K HN 0.684 nan 8.250 nan 0.000 0.444 289 K N 0.640 121.068 120.400 0.046 0.000 2.032 289 K HA -0.221 4.102 4.320 0.004 0.000 0.209 289 K C 2.166 178.775 176.600 0.014 0.000 1.048 289 K CA 1.805 58.109 56.287 0.028 0.000 0.927 289 K CB -0.014 32.502 32.500 0.026 0.000 0.712 289 K HN 0.285 nan 8.250 nan 0.000 0.441 290 Q N -0.061 119.754 119.800 0.024 0.000 2.084 290 Q HA -0.139 4.203 4.340 0.004 0.000 0.202 290 Q C 2.133 178.106 176.000 -0.044 0.000 0.978 290 Q CA 1.543 57.345 55.803 -0.002 0.000 0.844 290 Q CB 0.052 28.811 28.738 0.035 0.000 0.898 290 Q HN 0.152 nan 8.270 nan 0.000 0.426 291 V N 0.668 120.572 119.914 -0.017 0.000 2.261 291 V HA -0.253 3.870 4.120 0.004 0.000 0.246 291 V C 2.122 178.178 176.094 -0.064 0.000 1.047 291 V CA 1.334 63.604 62.300 -0.050 0.000 1.015 291 V CB -0.430 31.399 31.823 0.012 0.000 0.642 291 V HN 0.295 nan 8.190 nan 0.000 0.446 292 L N -0.364 120.843 121.223 -0.026 0.000 2.083 292 L HA -0.088 4.255 4.340 0.004 0.000 0.209 292 L C 2.540 179.404 176.870 -0.009 0.000 1.083 292 L CA 1.757 56.587 54.840 -0.016 0.000 0.752 292 L CB -0.954 41.111 42.059 0.010 0.000 0.899 292 L HN 0.237 nan 8.230 nan 0.000 0.433 293 R N -1.868 118.618 120.500 -0.024 0.000 2.092 293 R HA -0.155 4.188 4.340 0.004 0.000 0.231 293 R C 2.128 178.405 176.300 -0.039 0.000 1.119 293 R CA 1.335 57.413 56.100 -0.037 0.000 0.970 293 R CB -0.350 29.915 30.300 -0.057 0.000 0.864 293 R HN 0.220 nan 8.270 nan 0.000 0.440 294 M N 1.384 120.937 119.600 -0.078 0.000 2.159 294 M HA -0.175 4.308 4.480 0.004 0.000 0.263 294 M C 1.989 178.212 176.300 -0.128 0.000 1.063 294 M CA 1.675 56.900 55.300 -0.125 0.000 1.110 294 M CB -0.256 32.219 32.600 -0.208 0.000 1.374 294 M HN 0.074 nan 8.290 nan 0.000 0.411 295 E N -1.381 118.752 120.200 -0.112 0.000 2.058 295 E HA -0.322 4.030 4.350 0.004 0.000 0.194 295 E C 2.076 178.619 176.600 -0.095 0.000 0.997 295 E CA 1.901 58.221 56.400 -0.132 0.000 0.801 295 E CB -0.465 29.165 29.700 -0.118 0.000 0.746 295 E HN 0.804 nan 8.360 nan 0.000 0.450 296 H N -0.346 118.647 119.070 -0.128 0.000 2.319 296 H HA -0.177 4.381 4.556 0.004 0.000 0.299 296 H C 2.265 177.529 175.328 -0.106 0.000 1.092 296 H CA 1.736 57.720 56.048 -0.107 0.000 1.302 296 H CB -0.051 29.683 29.762 -0.048 0.000 1.373 296 H HN 0.225 nan 8.280 nan 0.000 0.497 297 L N 0.148 121.477 121.223 0.177 0.000 2.017 297 L HA -0.139 4.204 4.340 0.004 0.000 0.208 297 L C 2.402 179.359 176.870 0.145 0.000 1.073 297 L CA 1.269 56.208 54.840 0.165 0.000 0.745 297 L CB -0.724 41.413 42.059 0.130 0.000 0.894 297 L HN 0.261 nan 8.230 nan 0.000 0.432 298 V N -0.210 119.733 119.914 0.048 0.000 2.252 298 V HA -0.360 3.763 4.120 0.004 0.000 0.249 298 V C 2.613 178.633 176.094 -0.122 0.000 1.056 298 V CA 2.231 64.542 62.300 0.018 0.000 1.022 298 V CB -0.655 31.028 31.823 -0.233 0.000 0.641 298 V HN 0.450 nan 8.190 nan 0.000 0.445 299 L N -0.118 120.916 121.223 -0.316 0.000 2.043 299 L HA -0.274 4.069 4.340 0.004 0.000 0.212 299 L C 2.631 179.216 176.870 -0.475 0.000 1.075 299 L CA 2.266 56.715 54.840 -0.653 0.000 0.752 299 L CB -0.706 40.725 42.059 -1.048 0.000 0.891 299 L HN 0.389 nan 8.230 nan 0.000 0.432 300 K N 0.296 120.577 120.400 -0.198 0.000 2.026 300 K HA -0.159 4.163 4.320 0.004 0.000 0.208 300 K C 1.978 178.571 176.600 -0.011 0.000 1.048 300 K CA 1.747 58.020 56.287 -0.024 0.000 0.929 300 K CB -0.033 32.520 32.500 0.090 0.000 0.713 300 K HN 0.123 nan 8.250 nan 0.000 0.439 301 V N 1.898 121.809 119.914 -0.004 0.000 2.427 301 V HA -0.194 3.929 4.120 0.004 0.000 0.248 301 V C 2.126 178.193 176.094 -0.043 0.000 1.051 301 V CA 1.371 63.648 62.300 -0.039 0.000 1.048 301 V CB -0.316 31.445 31.823 -0.102 0.000 0.666 301 V HN 0.329 nan 8.190 nan 0.000 0.456 302 L N 0.315 121.507 121.223 -0.051 0.000 2.612 302 L HA 0.308 4.651 4.340 0.004 0.000 0.230 302 L C 1.614 178.458 176.870 -0.043 0.000 1.140 302 L CA 0.487 55.286 54.840 -0.067 0.000 0.896 302 L CB -0.775 41.203 42.059 -0.135 0.000 1.065 302 L HN 0.414 nan 8.230 nan 0.000 0.447 303 A N -0.333 122.485 122.820 -0.004 0.000 2.774 303 A HA -0.318 4.005 4.320 0.004 0.000 0.290 303 A C 0.809 178.549 177.584 0.260 0.000 1.484 303 A CA 1.303 53.407 52.037 0.113 0.000 0.863 303 A CB -2.235 16.812 19.000 0.078 0.000 0.989 303 A HN 0.597 nan 8.150 nan 0.000 0.554 304 F N -2.906 116.993 119.950 -0.085 0.000 2.656 304 F HA -0.189 4.340 4.527 0.004 0.000 0.381 304 F C 0.314 176.054 175.800 -0.101 0.000 0.603 304 F CA 1.117 59.058 58.000 -0.099 0.000 1.335 304 F CB -1.368 37.592 39.000 -0.068 0.000 1.836 304 F HN 0.504 nan 8.300 nan 0.000 0.290 305 D N 2.526 122.950 120.400 0.040 0.000 2.498 305 D HA 0.242 4.885 4.640 0.004 0.000 0.229 305 D C 1.233 177.479 176.300 -0.089 0.000 1.188 305 D CA 0.133 54.138 54.000 0.009 0.000 1.028 305 D CB 0.165 40.978 40.800 0.022 0.000 1.087 305 D HN 0.378 nan 8.370 nan 0.000 0.510 306 L N 0.334 121.461 121.223 -0.161 0.000 2.554 306 L HA 0.152 4.494 4.340 0.004 0.000 0.225 306 L C 1.484 178.111 176.870 -0.405 0.000 1.104 306 L CA 0.061 54.685 54.840 -0.360 0.000 0.866 306 L CB 0.208 41.932 42.059 -0.558 0.000 1.047 306 L HN 0.134 nan 8.230 nan 0.000 0.468 307 A N 1.344 124.018 122.820 -0.243 0.000 3.118 307 A HA 0.573 4.895 4.320 0.004 0.000 0.256 307 A C 0.725 178.295 177.584 -0.023 0.000 1.667 307 A CA -0.173 51.778 52.037 -0.143 0.000 1.338 307 A CB -0.695 18.427 19.000 0.204 0.000 1.127 307 A HN 0.216 nan 8.150 nan 0.000 0.634 308 A N 1.627 124.416 122.820 -0.050 0.000 2.316 308 A HA 0.673 4.996 4.320 0.004 0.000 0.284 308 A C -2.685 174.893 177.584 -0.010 0.000 1.115 308 A CA -1.652 50.384 52.037 -0.003 0.000 0.812 308 A CB 0.089 19.110 19.000 0.036 0.000 1.064 308 A HN 0.378 nan 8.150 nan 0.000 0.489 309 P HA 0.235 nan 4.420 nan 0.000 0.280 309 P C 0.211 177.548 177.300 0.061 0.000 1.300 309 P CA 0.029 63.126 63.100 -0.006 0.000 0.785 309 P CB 0.718 32.438 31.700 0.035 0.000 0.874 310 T N 0.180 114.739 114.554 0.009 0.000 2.788 310 T HA 0.314 4.667 4.350 0.004 0.000 0.280 310 T C 1.469 176.205 174.700 0.059 0.000 0.984 310 T CA -0.607 61.509 62.100 0.025 0.000 0.972 310 T CB 0.335 69.164 68.868 -0.065 0.000 1.039 310 T HN 0.111 nan 8.240 nan 0.000 0.530 311 I N 1.016 121.589 120.570 0.006 0.000 2.208 311 I HA -0.212 3.961 4.170 0.004 0.000 0.245 311 I C 2.536 178.564 176.117 -0.149 0.000 1.097 311 I CA 1.569 62.858 61.300 -0.018 0.000 1.363 311 I CB -0.624 37.371 38.000 -0.009 0.000 1.051 311 I HN 0.650 nan 8.210 nan 0.000 0.413 312 N N 0.636 119.100 118.700 -0.393 0.000 2.061 312 N HA -0.249 4.494 4.740 0.004 0.000 0.193 312 N C 1.800 177.150 175.510 -0.266 0.000 1.030 312 N CA 1.359 54.206 53.050 -0.338 0.000 0.856 312 N CB -0.217 38.060 38.487 -0.349 0.000 1.023 312 N HN 0.351 nan 8.380 nan 0.000 0.424 313 Q N -1.095 118.558 119.800 -0.245 0.000 2.197 313 Q HA -0.141 4.201 4.340 0.004 0.000 0.207 313 Q C 1.359 177.084 176.000 -0.458 0.000 0.984 313 Q CA 1.271 56.883 55.803 -0.318 0.000 0.869 313 Q CB -0.148 28.378 28.738 -0.353 0.000 0.906 313 Q HN 0.424 nan 8.270 nan 0.000 0.426 314 F N -0.220 119.543 119.950 -0.312 0.000 2.149 314 F HA -0.093 4.437 4.527 0.005 0.000 0.294 314 F C 2.011 177.286 175.800 -0.874 0.000 1.095 314 F CA 0.625 58.301 58.000 -0.540 0.000 1.276 314 F CB -0.385 38.301 39.000 -0.524 0.000 1.023 314 F HN -0.002 nan 8.300 nan 0.000 0.480 315 L N 0.118 121.017 121.223 -0.540 0.000 1.978 315 L HA -0.326 4.017 4.340 0.004 0.000 0.218 315 L C 2.825 179.091 176.870 -1.006 0.000 1.075 315 L CA 2.366 56.767 54.840 -0.733 0.000 0.767 315 L CB -1.156 40.538 42.059 -0.608 0.000 0.890 315 L HN 0.362 nan 8.230 nan 0.000 0.434 316 T N -3.255 110.868 114.554 -0.719 0.000 2.737 316 T HA -0.296 4.057 4.350 0.004 0.000 0.269 316 T C 1.680 176.271 174.700 -0.182 0.000 1.040 316 T CA 1.658 63.517 62.100 -0.402 0.000 1.142 316 T CB -0.355 68.431 68.868 -0.136 0.000 0.861 316 T HN 0.432 nan 8.240 nan 0.000 0.456 317 Q N -0.399 119.271 119.800 -0.217 0.000 2.016 317 Q HA -0.057 4.285 4.340 0.004 0.000 0.200 317 Q C 2.292 178.306 176.000 0.022 0.000 0.978 317 Q CA 1.477 57.242 55.803 -0.063 0.000 0.833 317 Q CB -0.322 28.384 28.738 -0.052 0.000 0.895 317 Q HN 0.572 nan 8.270 nan 0.000 0.427 318 Y N -0.073 120.079 120.300 -0.245 0.000 2.139 318 Y HA -0.255 4.299 4.550 0.006 0.000 0.282 318 Y C 2.130 177.795 175.900 -0.392 0.000 1.179 318 Y CA 0.570 58.390 58.100 -0.467 0.000 1.161 318 Y CB -0.950 37.172 38.460 -0.564 0.000 0.970 318 Y HN 0.124 nan 8.280 nan 0.000 0.511 319 F N -0.312 119.525 119.950 -0.189 0.000 2.147 319 F HA -0.236 4.292 4.527 0.002 0.000 0.301 319 F C 2.223 178.039 175.800 0.026 0.000 1.084 319 F CA 0.717 58.680 58.000 -0.062 0.000 1.268 319 F CB -1.481 37.542 39.000 0.040 0.000 1.009 319 F HN 0.069 nan 8.300 nan 0.000 0.486 320 L N -1.086 120.283 121.223 0.242 0.000 2.549 320 L HA -0.171 4.171 4.340 0.004 0.000 0.229 320 L C 1.514 178.441 176.870 0.095 0.000 1.158 320 L CA 0.799 55.726 54.840 0.145 0.000 0.842 320 L CB -0.687 41.420 42.059 0.081 0.000 0.952 320 L HN 0.264 nan 8.230 nan 0.000 0.452 321 H N -0.515 118.547 119.070 -0.013 0.000 2.519 321 H HA 0.192 4.750 4.556 0.004 0.000 0.289 321 H C 0.249 175.611 175.328 0.057 0.000 1.040 321 H CA -0.246 55.785 56.048 -0.028 0.000 1.165 321 H CB 0.422 30.113 29.762 -0.118 0.000 1.462 321 H HN 0.446 nan 8.280 nan 0.000 0.555 322 Q N 1.364 121.279 119.800 0.192 0.000 2.293 322 Q HA 0.125 4.467 4.340 0.004 0.000 0.251 322 Q C -0.254 175.798 176.000 0.086 0.000 0.930 322 Q CA -0.042 55.874 55.803 0.188 0.000 0.893 322 Q CB 1.546 30.388 28.738 0.174 0.000 1.215 322 Q HN 0.141 nan 8.270 nan 0.000 0.425 323 Q N 3.287 123.130 119.800 0.072 0.000 2.490 323 Q HA 0.322 4.665 4.340 0.004 0.000 0.255 323 Q C -2.383 173.630 176.000 0.022 0.000 0.997 323 Q CA -1.521 54.300 55.803 0.031 0.000 0.709 323 Q CB 0.946 29.696 28.738 0.019 0.000 1.255 323 Q HN 0.429 nan 8.270 nan 0.000 0.486 324 P HA 0.606 nan 4.420 nan 0.000 0.297 324 P C -0.802 176.508 177.300 0.016 0.000 1.307 324 P CA -0.726 62.380 63.100 0.010 0.000 0.773 324 P CB 0.528 32.227 31.700 -0.001 0.000 1.265 325 A N 0.696 123.521 122.820 0.008 0.000 2.466 325 A HA 0.261 4.584 4.320 0.004 0.000 0.238 325 A C 0.365 177.929 177.584 -0.033 0.000 1.074 325 A CA 0.040 52.075 52.037 -0.003 0.000 0.774 325 A CB -0.546 18.449 19.000 -0.008 0.000 1.015 325 A HN 0.678 nan 8.150 nan 0.000 0.498 326 N N 0.839 119.498 118.700 -0.069 0.000 2.542 326 N HA 0.121 4.864 4.740 0.004 0.000 0.288 326 N C 0.114 175.519 175.510 -0.174 0.000 1.115 326 N CA -0.500 52.489 53.050 -0.101 0.000 0.924 326 N CB 1.506 39.949 38.487 -0.073 0.000 1.526 326 N HN 0.492 nan 8.380 nan 0.000 0.515 327 C N 2.580 121.746 119.300 -0.224 0.000 2.440 327 C HA 0.004 4.466 4.460 0.004 0.000 0.278 327 C C 2.295 177.068 174.990 -0.361 0.000 1.295 327 C CA 0.640 59.456 59.018 -0.337 0.000 1.738 327 C CB -0.376 27.060 27.740 -0.506 0.000 1.987 327 C HN 0.695 nan 8.230 nan 0.000 0.492 328 K N 0.460 120.668 120.400 -0.319 0.000 2.147 328 K HA -0.097 4.226 4.320 0.004 0.000 0.205 328 K C 1.821 178.385 176.600 -0.060 0.000 1.049 328 K CA 1.095 57.292 56.287 -0.151 0.000 0.936 328 K CB -0.246 32.203 32.500 -0.085 0.000 0.722 328 K HN 0.351 nan 8.250 nan 0.000 0.446 329 V N 1.933 121.790 119.914 -0.095 0.000 2.358 329 V HA -0.207 3.916 4.120 0.004 0.000 0.246 329 V C 2.063 178.120 176.094 -0.062 0.000 1.047 329 V CA 1.681 63.943 62.300 -0.063 0.000 1.035 329 V CB -0.379 31.397 31.823 -0.078 0.000 0.658 329 V HN 0.312 nan 8.190 nan 0.000 0.452 330 E N 0.187 120.225 120.200 -0.270 0.000 2.077 330 E HA -0.173 4.180 4.350 0.004 0.000 0.193 330 E C 2.401 179.062 176.600 0.102 0.000 0.989 330 E CA 1.680 57.741 56.400 -0.565 0.000 0.800 330 E CB -0.170 29.100 29.700 -0.717 0.000 0.746 330 E HN 0.529 nan 8.360 nan 0.000 0.452 331 S N 0.863 116.657 115.700 0.156 0.000 2.414 331 S HA -0.073 4.400 4.470 0.004 0.000 0.227 331 S C 1.866 176.664 174.600 0.330 0.000 1.022 331 S CA 0.265 58.684 58.200 0.366 0.000 0.958 331 S CB -0.048 63.408 63.200 0.427 0.000 0.797 331 S HN 0.104 nan 8.310 nan 0.000 0.493 332 L N 2.211 123.557 121.223 0.205 0.000 2.056 332 L HA 0.068 4.411 4.340 0.004 0.000 0.207 332 L C 2.365 179.321 176.870 0.145 0.000 1.078 332 L CA 1.716 56.650 54.840 0.156 0.000 0.749 332 L CB -1.028 41.091 42.059 0.101 0.000 0.901 332 L HN 0.241 nan 8.230 nan 0.000 0.433 333 A N -0.919 122.039 122.820 0.229 0.000 1.883 333 A HA -0.297 4.026 4.320 0.004 0.000 0.217 333 A C 2.322 180.030 177.584 0.207 0.000 1.186 333 A CA 2.381 54.592 52.037 0.290 0.000 0.624 333 A CB -0.689 18.690 19.000 0.632 0.000 0.822 333 A HN 0.499 nan 8.150 nan 0.000 0.444 334 M N -1.809 117.965 119.600 0.289 0.000 2.159 334 M HA -0.026 4.457 4.480 0.004 0.000 0.263 334 M C 1.777 178.041 176.300 -0.060 0.000 1.063 334 M CA 1.443 56.875 55.300 0.221 0.000 1.110 334 M CB -0.602 32.249 32.600 0.419 0.000 1.374 334 M HN 0.522 nan 8.290 nan 0.000 0.411 335 F N 0.225 119.868 119.950 -0.512 0.000 2.051 335 F HA -0.198 4.330 4.527 0.002 0.000 0.296 335 F C 1.680 177.157 175.800 -0.538 0.000 1.122 335 F CA 1.823 59.214 58.000 -1.015 0.000 1.201 335 F CB -0.769 37.684 39.000 -0.913 0.000 0.978 335 F HN 0.094 nan 8.300 nan 0.000 0.472 336 L N 0.129 121.006 121.223 -0.576 0.000 2.012 336 L HA -0.168 4.175 4.340 0.004 0.000 0.210 336 L C 2.846 179.449 176.870 -0.445 0.000 1.073 336 L CA 1.516 55.990 54.840 -0.609 0.000 0.748 336 L CB -1.817 40.013 42.059 -0.382 0.000 0.891 336 L HN 0.367 nan 8.230 nan 0.000 0.431 337 G N -0.538 108.117 108.800 -0.242 0.000 2.440 337 G HA2 -0.305 3.658 3.960 0.004 0.000 0.218 337 G HA3 -0.305 3.658 3.960 0.004 0.000 0.218 337 G C 1.491 176.316 174.900 -0.124 0.000 1.154 337 G CA 0.931 45.953 45.100 -0.130 0.000 0.767 337 G HN 0.423 nan 8.290 nan 0.000 0.552 338 E N -0.202 119.901 120.200 -0.161 0.000 2.072 338 E HA -0.016 4.337 4.350 0.004 0.000 0.191 338 E C 2.547 178.958 176.600 -0.315 0.000 0.985 338 E CA 0.426 56.715 56.400 -0.185 0.000 0.801 338 E CB -0.204 29.419 29.700 -0.129 0.000 0.750 338 E HN 0.425 nan 8.360 nan 0.000 0.452 339 L N 0.691 121.620 121.223 -0.489 0.000 2.013 339 L HA -0.256 4.087 4.340 0.004 0.000 0.212 339 L C 2.703 179.328 176.870 -0.407 0.000 1.073 339 L CA 1.645 56.184 54.840 -0.503 0.000 0.753 339 L CB -0.644 41.000 42.059 -0.691 0.000 0.890 339 L HN 0.299 nan 8.230 nan 0.000 0.432 340 S N -0.082 115.306 115.700 -0.520 0.000 2.440 340 S HA -0.219 4.253 4.470 0.004 0.000 0.240 340 S C 1.871 176.296 174.600 -0.292 0.000 1.014 340 S CA 1.171 58.946 58.200 -0.708 0.000 0.980 340 S CB -0.722 61.992 63.200 -0.811 0.000 0.775 340 S HN 0.430 nan 8.310 nan 0.000 0.499 341 L N 0.427 121.522 121.223 -0.214 0.000 2.201 341 L HA 0.006 4.348 4.340 0.004 0.000 0.212 341 L C 2.383 179.225 176.870 -0.046 0.000 1.105 341 L CA 0.766 55.532 54.840 -0.123 0.000 0.775 341 L CB -0.501 41.434 42.059 -0.206 0.000 0.913 341 L HN 0.362 nan 8.230 nan 0.000 0.440 342 I N -0.675 119.856 120.570 -0.064 0.000 2.439 342 I HA -0.120 4.053 4.170 0.004 0.000 0.251 342 I C 0.227 176.399 176.117 0.092 0.000 1.139 342 I CA 1.140 62.433 61.300 -0.012 0.000 1.438 342 I CB -0.452 37.475 38.000 -0.121 0.000 1.085 342 I HN 0.186 nan 8.210 nan 0.000 0.427 343 D N 1.474 121.970 120.400 0.159 0.000 2.458 343 D HA 0.342 4.985 4.640 0.004 0.000 0.258 343 D C 1.125 177.549 176.300 0.207 0.000 1.134 343 D CA -0.031 54.105 54.000 0.227 0.000 0.915 343 D CB 1.720 42.718 40.800 0.332 0.000 1.028 343 D HN -0.001 nan 8.370 nan 0.000 0.508 344 A N 1.891 124.776 122.820 0.108 0.000 2.186 344 A HA -0.142 4.181 4.320 0.004 0.000 0.219 344 A C 0.861 178.432 177.584 -0.022 0.000 1.159 344 A CA 1.047 53.112 52.037 0.047 0.000 0.680 344 A CB 0.058 19.043 19.000 -0.025 0.000 0.787 344 A HN 0.320 nan 8.150 nan 0.000 0.467 345 D N -1.712 118.672 120.400 -0.026 0.000 2.549 345 D HA 0.386 5.028 4.640 0.004 0.000 0.251 345 D C -2.226 173.994 176.300 -0.134 0.000 1.153 345 D CA -1.964 51.975 54.000 -0.100 0.000 0.861 345 D CB 1.843 42.586 40.800 -0.094 0.000 1.207 345 D HN -0.007 nan 8.370 nan 0.000 0.543 346 P HA 0.038 nan 4.420 nan 0.000 0.252 346 P C 0.813 177.929 177.300 -0.306 0.000 1.218 346 P CA 0.201 63.080 63.100 -0.368 0.000 0.807 346 P CB 0.173 31.631 31.700 -0.404 0.000 1.072 347 Y N -0.372 119.980 120.300 0.088 0.000 2.574 347 Y HA -0.057 4.496 4.550 0.006 0.000 0.294 347 Y C 2.169 178.124 175.900 0.092 0.000 1.142 347 Y CA 0.339 58.549 58.100 0.183 0.000 1.314 347 Y CB -1.092 37.448 38.460 0.133 0.000 0.991 347 Y HN -0.112 nan 8.280 nan 0.000 0.555 348 L N 1.179 122.457 121.223 0.092 0.000 2.131 348 L HA -0.174 4.169 4.340 0.004 0.000 0.210 348 L C 2.151 179.003 176.870 -0.030 0.000 1.092 348 L CA 1.659 56.529 54.840 0.049 0.000 0.759 348 L CB -0.639 41.420 42.059 0.001 0.000 0.903 348 L HN 0.262 nan 8.230 nan 0.000 0.435 349 K N -2.158 118.128 120.400 -0.190 0.000 2.522 349 K HA -0.057 4.265 4.320 0.004 0.000 0.194 349 K C -0.867 175.475 176.600 -0.430 0.000 1.026 349 K CA 0.092 56.182 56.287 -0.329 0.000 1.119 349 K CB -0.176 32.052 32.500 -0.452 0.000 0.856 349 K HN 0.114 nan 8.250 nan 0.000 0.513 350 Y N 0.901 121.202 120.300 0.002 0.000 2.409 350 Y HA 0.346 4.898 4.550 0.004 0.000 0.343 350 Y C 0.057 175.953 175.900 -0.006 0.000 0.973 350 Y CA -1.383 56.711 58.100 -0.009 0.000 1.064 350 Y CB 1.446 39.921 38.460 0.025 0.000 1.207 350 Y HN -0.150 nan 8.280 nan 0.000 0.452 351 L N 5.392 126.690 121.223 0.125 0.000 2.461 351 L HA 0.099 4.442 4.340 0.004 0.000 0.272 351 L C -1.398 175.475 176.870 0.005 0.000 1.197 351 L CA -1.281 53.583 54.840 0.040 0.000 0.836 351 L CB 0.486 42.537 42.059 -0.012 0.000 1.105 351 L HN 0.476 nan 8.230 nan 0.000 0.477 352 P HA -0.232 nan 4.420 nan 0.000 0.216 352 P C 1.648 178.844 177.300 -0.175 0.000 1.157 352 P CA 1.729 64.829 63.100 0.001 0.000 0.880 352 P CB 0.099 31.877 31.700 0.131 0.000 0.791 353 S N -1.429 113.941 115.700 -0.549 0.000 2.382 353 S HA -0.128 4.345 4.470 0.004 0.000 0.228 353 S C 1.977 176.501 174.600 -0.127 0.000 1.027 353 S CA 1.570 59.276 58.200 -0.823 0.000 0.991 353 S CB -1.657 60.846 63.200 -1.163 0.000 0.823 353 S HN -0.040 nan 8.310 nan 0.000 0.469 354 V N 2.425 122.217 119.914 -0.203 0.000 2.283 354 V HA -0.070 4.052 4.120 0.004 0.000 0.243 354 V C 2.534 178.493 176.094 -0.225 0.000 1.039 354 V CA 1.764 63.855 62.300 -0.349 0.000 1.016 354 V CB -0.754 30.820 31.823 -0.415 0.000 0.650 354 V HN 0.501 nan 8.190 nan 0.000 0.449 355 I N 0.774 121.256 120.570 -0.146 0.000 2.194 355 I HA -0.310 3.863 4.170 0.004 0.000 0.246 355 I C 2.731 178.826 176.117 -0.035 0.000 1.093 355 I CA 1.683 62.914 61.300 -0.115 0.000 1.355 355 I CB -0.804 37.167 38.000 -0.048 0.000 1.046 355 I HN 0.324 nan 8.210 nan 0.000 0.413 356 A N 1.052 123.896 122.820 0.039 0.000 1.883 356 A HA -0.225 4.098 4.320 0.004 0.000 0.217 356 A C 2.594 180.432 177.584 0.423 0.000 1.186 356 A CA 2.257 54.403 52.037 0.181 0.000 0.624 356 A CB -0.911 18.143 19.000 0.090 0.000 0.822 356 A HN 0.465 nan 8.150 nan 0.000 0.444 357 A N -0.372 122.675 122.820 0.377 0.000 1.902 357 A HA 0.160 4.483 4.320 0.004 0.000 0.217 357 A C 2.522 180.027 177.584 -0.130 0.000 1.181 357 A CA 2.215 54.237 52.037 -0.023 0.000 0.623 357 A CB -1.035 17.637 19.000 -0.546 0.000 0.818 357 A HN 1.089 nan 8.150 nan 0.000 0.443 358 A N -0.090 122.640 122.820 -0.151 0.000 1.877 358 A HA 0.166 4.489 4.320 0.004 0.000 0.216 358 A C 2.534 180.148 177.584 0.051 0.000 1.186 358 A CA 2.143 54.114 52.037 -0.110 0.000 0.620 358 A CB -1.136 17.754 19.000 -0.184 0.000 0.822 358 A HN 1.111 nan 8.150 nan 0.000 0.443 359 A N -1.379 121.485 122.820 0.073 0.000 1.940 359 A HA -0.077 4.246 4.320 0.004 0.000 0.219 359 A C 2.046 179.777 177.584 0.244 0.000 1.176 359 A CA 1.763 53.859 52.037 0.097 0.000 0.631 359 A CB -0.668 18.372 19.000 0.066 0.000 0.814 359 A HN 0.700 nan 8.150 nan 0.000 0.446 360 F N -0.035 120.066 119.950 0.251 0.000 2.128 360 F HA -0.064 4.465 4.527 0.004 0.000 0.295 360 F C 2.203 178.211 175.800 0.346 0.000 1.100 360 F CA 1.964 60.193 58.000 0.382 0.000 1.260 360 F CB -0.692 38.651 39.000 0.571 0.000 1.009 360 F HN 0.495 nan 8.300 nan 0.000 0.476 361 H N -0.152 119.029 119.070 0.185 0.000 2.321 361 H HA -0.179 4.380 4.556 0.004 0.000 0.300 361 H C 2.076 177.411 175.328 0.012 0.000 1.087 361 H CA 2.411 58.502 56.048 0.072 0.000 1.319 361 H CB -0.671 29.156 29.762 0.109 0.000 1.379 361 H HN 0.297 nan 8.280 nan 0.000 0.501 362 L N 0.442 121.636 121.223 -0.049 0.000 2.083 362 L HA -0.031 4.312 4.340 0.004 0.000 0.209 362 L C 2.471 179.336 176.870 -0.008 0.000 1.083 362 L CA 1.840 56.662 54.840 -0.029 0.000 0.752 362 L CB -1.288 40.824 42.059 0.089 0.000 0.899 362 L HN 0.486 nan 8.230 nan 0.000 0.433 363 A N -0.685 122.116 122.820 -0.032 0.000 1.845 363 A HA -0.224 4.098 4.320 0.004 0.000 0.215 363 A C 2.260 179.775 177.584 -0.114 0.000 1.195 363 A CA 1.922 53.943 52.037 -0.028 0.000 0.616 363 A CB -1.116 17.907 19.000 0.038 0.000 0.832 363 A HN 0.439 nan 8.150 nan 0.000 0.443 364 L N -1.864 119.183 121.223 -0.293 0.000 2.127 364 L HA -0.168 4.174 4.340 0.004 0.000 0.211 364 L C 2.299 179.060 176.870 -0.181 0.000 1.089 364 L CA 2.152 56.809 54.840 -0.305 0.000 0.757 364 L CB -0.571 41.178 42.059 -0.516 0.000 0.899 364 L HN 0.527 nan 8.230 nan 0.000 0.434 365 Y N -0.227 119.875 120.300 -0.331 0.000 2.220 365 Y HA -0.201 4.352 4.550 0.004 0.000 0.291 365 Y C 2.409 178.237 175.900 -0.120 0.000 1.129 365 Y CA 2.130 60.070 58.100 -0.267 0.000 1.161 365 Y CB -0.556 37.657 38.460 -0.412 0.000 0.997 365 Y HN 0.201 nan 8.280 nan 0.000 0.522 366 T N -0.632 113.894 114.554 -0.047 0.000 2.746 366 T HA -0.150 4.203 4.350 0.004 0.000 0.267 366 T C 1.975 176.620 174.700 -0.093 0.000 1.039 366 T CA 1.806 63.890 62.100 -0.026 0.000 1.142 366 T CB -0.700 68.260 68.868 0.153 0.000 0.866 366 T HN 0.185 nan 8.240 nan 0.000 0.444 367 V N 1.729 121.595 119.914 -0.080 0.000 2.379 367 V HA -0.033 4.090 4.120 0.004 0.000 0.243 367 V C 2.762 178.794 176.094 -0.104 0.000 1.035 367 V CA 1.863 64.120 62.300 -0.071 0.000 1.035 367 V CB -0.807 30.984 31.823 -0.053 0.000 0.673 367 V HN 0.695 nan 8.190 nan 0.000 0.457 368 T N -3.314 111.163 114.554 -0.129 0.000 3.010 368 T HA 0.344 4.697 4.350 0.004 0.000 0.257 368 T C 1.551 176.161 174.700 -0.150 0.000 1.020 368 T CA 0.846 62.877 62.100 -0.114 0.000 0.938 368 T CB 0.788 69.607 68.868 -0.082 0.000 1.049 368 T HN 0.953 nan 8.240 nan 0.000 0.522 369 G N 1.295 109.936 108.800 -0.266 0.000 2.166 369 G HA2 -0.271 3.692 3.960 0.004 0.000 0.260 369 G HA3 -0.271 3.692 3.960 0.004 0.000 0.260 369 G C -0.110 174.710 174.900 -0.134 0.000 0.986 369 G CA 0.544 45.421 45.100 -0.372 0.000 0.683 369 G HN 0.692 nan 8.290 nan 0.000 0.527 370 Q N -0.415 119.354 119.800 -0.053 0.000 2.169 370 Q HA 0.718 5.061 4.340 0.004 0.000 0.234 370 Q C -0.001 176.086 176.000 0.146 0.000 0.980 370 Q CA -0.238 55.595 55.803 0.051 0.000 0.941 370 Q CB 1.284 30.033 28.738 0.018 0.000 1.199 370 Q HN 0.303 nan 8.270 nan 0.000 0.496 371 S N -0.442 115.380 115.700 0.203 0.000 2.599 371 S HA 0.258 4.730 4.470 0.004 0.000 0.294 371 S C -1.319 173.521 174.600 0.399 0.000 1.094 371 S CA -0.829 57.597 58.200 0.376 0.000 0.931 371 S CB 0.825 64.264 63.200 0.398 0.000 1.093 371 S HN 0.641 nan 8.310 nan 0.000 0.488 372 W N 5.355 126.909 121.300 0.423 0.000 2.595 372 W HA -0.044 4.618 4.660 0.003 0.000 0.362 372 W C -2.563 174.052 176.519 0.160 0.000 1.109 372 W CA -0.332 57.166 57.345 0.255 0.000 1.150 372 W CB -0.084 29.437 29.460 0.101 0.000 1.185 372 W HN 0.348 nan 8.180 nan 0.000 0.587 373 P HA -0.022 nan 4.420 nan 0.000 0.277 373 P C 0.400 177.534 177.300 -0.276 0.000 1.240 373 P CA 0.180 63.182 63.100 -0.165 0.000 0.798 373 P CB 0.998 32.654 31.700 -0.073 0.000 0.979 374 E N 2.157 122.295 120.200 -0.103 0.000 2.171 374 E HA -0.243 4.110 4.350 0.004 0.000 0.197 374 E C 1.638 178.184 176.600 -0.089 0.000 0.997 374 E CA 2.416 58.776 56.400 -0.067 0.000 0.810 374 E CB -0.748 28.944 29.700 -0.015 0.000 0.738 374 E HN 0.426 nan 8.360 nan 0.000 0.467 375 S N -0.598 115.057 115.700 -0.075 0.000 2.428 375 S HA -0.041 4.431 4.470 0.004 0.000 0.230 375 S C 1.996 176.559 174.600 -0.062 0.000 1.014 375 S CA 0.854 59.059 58.200 0.008 0.000 0.957 375 S CB -0.297 62.964 63.200 0.101 0.000 0.784 375 S HN 0.362 nan 8.310 nan 0.000 0.499 376 L N 0.756 121.758 121.223 -0.368 0.000 2.307 376 L HA 0.117 4.460 4.340 0.004 0.000 0.211 376 L C 2.502 179.134 176.870 -0.397 0.000 1.099 376 L CA 0.314 54.733 54.840 -0.702 0.000 0.816 376 L CB -0.311 40.867 42.059 -1.467 0.000 0.952 376 L HN 0.222 nan 8.230 nan 0.000 0.455 377 V N -0.387 119.367 119.914 -0.267 0.000 2.343 377 V HA -0.285 3.837 4.120 0.004 0.000 0.247 377 V C 2.540 178.631 176.094 -0.005 0.000 1.051 377 V CA 1.525 63.844 62.300 0.032 0.000 1.036 377 V CB -0.453 31.414 31.823 0.073 0.000 0.654 377 V HN 0.476 nan 8.190 nan 0.000 0.451 378 Q N -0.137 119.640 119.800 -0.038 0.000 2.124 378 Q HA -0.220 4.123 4.340 0.004 0.000 0.202 378 Q C 2.280 178.268 176.000 -0.020 0.000 0.977 378 Q CA 1.668 57.464 55.803 -0.011 0.000 0.850 378 Q CB -0.299 28.442 28.738 0.005 0.000 0.901 378 Q HN 0.639 nan 8.270 nan 0.000 0.429 379 K N 0.057 120.416 120.400 -0.068 0.000 2.044 379 K HA -0.087 4.235 4.320 0.004 0.000 0.204 379 K C 2.023 178.557 176.600 -0.111 0.000 1.049 379 K CA 1.699 57.923 56.287 -0.105 0.000 0.945 379 K CB 0.147 32.515 32.500 -0.220 0.000 0.724 379 K HN 0.297 nan 8.250 nan 0.000 0.440 380 T N -4.151 110.333 114.554 -0.117 0.000 3.023 380 T HA 0.202 4.555 4.350 0.004 0.000 0.249 380 T C 1.404 175.909 174.700 -0.324 0.000 1.050 380 T CA 0.801 62.795 62.100 -0.177 0.000 1.088 380 T CB 0.476 69.218 68.868 -0.210 0.000 0.946 380 T HN 0.393 nan 8.240 nan 0.000 0.480 381 G N 0.711 109.435 108.800 -0.126 0.000 2.179 381 G HA2 -0.227 3.736 3.960 0.004 0.000 0.260 381 G HA3 -0.227 3.736 3.960 0.004 0.000 0.260 381 G C -0.186 174.759 174.900 0.074 0.000 0.977 381 G CA 0.244 45.318 45.100 -0.044 0.000 0.641 381 G HN 0.609 nan 8.290 nan 0.000 0.533 382 Y N 1.873 122.269 120.300 0.160 0.000 2.304 382 Y HA 0.583 5.135 4.550 0.004 0.000 0.327 382 Y C 1.206 177.198 175.900 0.153 0.000 1.209 382 Y CA -0.567 57.579 58.100 0.077 0.000 1.299 382 Y CB 1.053 39.475 38.460 -0.063 0.000 1.249 382 Y HN 0.349 nan 8.280 nan 0.000 0.519 383 T N -0.832 113.825 114.554 0.171 0.000 2.930 383 T HA 0.335 4.687 4.350 0.004 0.000 0.290 383 T C 0.708 175.340 174.700 -0.115 0.000 1.052 383 T CA -0.930 61.233 62.100 0.104 0.000 1.017 383 T CB 1.171 70.090 68.868 0.084 0.000 1.137 383 T HN 0.312 nan 8.240 nan 0.000 0.511 384 L N 0.379 121.534 121.223 -0.113 0.000 2.197 384 L HA -0.083 4.259 4.340 0.004 0.000 0.215 384 L C 2.436 179.195 176.870 -0.186 0.000 1.095 384 L CA 1.830 56.526 54.840 -0.239 0.000 0.764 384 L CB -1.553 40.395 42.059 -0.186 0.000 0.897 384 L HN 0.936 nan 8.230 nan 0.000 0.436 385 E N -0.206 119.933 120.200 -0.103 0.000 2.001 385 E HA -0.200 4.153 4.350 0.004 0.000 0.193 385 E C 2.136 178.679 176.600 -0.094 0.000 0.994 385 E CA 2.151 58.505 56.400 -0.077 0.000 0.815 385 E CB -0.126 29.555 29.700 -0.032 0.000 0.770 385 E HN 0.514 nan 8.360 nan 0.000 0.453 386 T N -1.013 113.494 114.554 -0.080 0.000 2.897 386 T HA -0.121 4.232 4.350 0.004 0.000 0.271 386 T C 1.731 176.318 174.700 -0.190 0.000 1.084 386 T CA 1.172 63.216 62.100 -0.094 0.000 1.123 386 T CB -0.273 68.573 68.868 -0.037 0.000 0.865 386 T HN 0.159 nan 8.240 nan 0.000 0.496 387 L N -0.286 120.781 121.223 -0.260 0.000 2.558 387 L HA 0.302 4.645 4.340 0.004 0.000 0.225 387 L C 2.724 179.431 176.870 -0.272 0.000 1.128 387 L CA 0.196 54.824 54.840 -0.354 0.000 0.868 387 L CB -0.304 41.451 42.059 -0.505 0.000 1.006 387 L HN 0.229 nan 8.230 nan 0.000 0.454 388 K N 1.133 121.416 120.400 -0.195 0.000 2.009 388 K HA -0.173 4.150 4.320 0.004 0.000 0.210 388 K C -0.531 176.004 176.600 -0.108 0.000 1.049 388 K CA 1.665 57.864 56.287 -0.146 0.000 0.929 388 K CB -0.650 31.787 32.500 -0.105 0.000 0.714 388 K HN 0.126 nan 8.250 nan 0.000 0.440 389 P HA -0.180 nan 4.420 nan 0.000 0.215 389 P C 1.467 178.739 177.300 -0.048 0.000 1.157 389 P CA 1.110 64.206 63.100 -0.007 0.000 0.868 389 P CB -0.072 31.670 31.700 0.070 0.000 0.788 390 C N -1.326 117.820 119.300 -0.258 0.000 2.440 390 C HA -0.047 4.416 4.460 0.004 0.000 0.278 390 C C 2.494 177.323 174.990 -0.269 0.000 1.295 390 C CA 0.419 59.056 59.018 -0.635 0.000 1.738 390 C CB -1.982 25.157 27.740 -1.002 0.000 1.987 390 C HN 0.080 nan 8.230 nan 0.000 0.492 391 L N 0.648 121.754 121.223 -0.196 0.000 2.083 391 L HA 0.005 4.348 4.340 0.004 0.000 0.209 391 L C 2.284 179.160 176.870 0.010 0.000 1.083 391 L CA 1.800 56.583 54.840 -0.095 0.000 0.752 391 L CB -0.715 41.261 42.059 -0.139 0.000 0.899 391 L HN 0.351 nan 8.230 nan 0.000 0.433 392 L N -1.278 119.946 121.223 0.002 0.000 2.109 392 L HA -0.166 4.176 4.340 0.004 0.000 0.207 392 L C 2.188 179.117 176.870 0.098 0.000 1.086 392 L CA 0.931 55.814 54.840 0.071 0.000 0.760 392 L CB -0.650 41.430 42.059 0.034 0.000 0.910 392 L HN 0.273 nan 8.230 nan 0.000 0.437 393 D N 0.109 120.545 120.400 0.060 0.000 2.084 393 D HA -0.181 4.462 4.640 0.004 0.000 0.194 393 D C 2.155 178.570 176.300 0.193 0.000 0.990 393 D CA 1.179 55.223 54.000 0.073 0.000 0.826 393 D CB -0.012 40.782 40.800 -0.012 0.000 0.971 393 D HN 0.120 nan 8.370 nan 0.000 0.453 394 L N 0.792 122.146 121.223 0.219 0.000 2.046 394 L HA -0.188 4.155 4.340 0.004 0.000 0.208 394 L C 2.345 179.349 176.870 0.223 0.000 1.077 394 L CA 1.676 56.645 54.840 0.214 0.000 0.747 394 L CB -0.778 41.329 42.059 0.081 0.000 0.896 394 L HN 0.104 nan 8.230 nan 0.000 0.432 395 H N -1.140 118.002 119.070 0.119 0.000 2.353 395 H HA -0.176 4.382 4.556 0.004 0.000 0.298 395 H C 2.144 177.560 175.328 0.146 0.000 1.103 395 H CA 2.039 58.174 56.048 0.145 0.000 1.293 395 H CB 0.121 29.933 29.762 0.083 0.000 1.372 395 H HN 0.375 nan 8.280 nan 0.000 0.501 396 Q N -0.602 119.205 119.800 0.010 0.000 2.049 396 Q HA -0.086 4.256 4.340 0.004 0.000 0.198 396 Q C 2.408 178.433 176.000 0.043 0.000 0.971 396 Q CA 1.740 57.509 55.803 -0.057 0.000 0.833 396 Q CB -0.483 28.249 28.738 -0.010 0.000 0.896 396 Q HN 0.497 nan 8.270 nan 0.000 0.434 397 T N 1.138 115.777 114.554 0.142 0.000 2.759 397 T HA -0.182 4.171 4.350 0.004 0.000 0.269 397 T C 1.541 176.344 174.700 0.172 0.000 1.042 397 T CA 1.230 63.435 62.100 0.176 0.000 1.140 397 T CB -0.368 68.649 68.868 0.248 0.000 0.864 397 T HN 0.250 nan 8.240 nan 0.000 0.455 398 Y N 1.769 122.070 120.300 0.001 0.000 2.070 398 Y HA -0.076 4.477 4.550 0.005 0.000 0.280 398 Y C 2.127 178.044 175.900 0.027 0.000 1.148 398 Y CA 0.888 58.995 58.100 0.013 0.000 1.125 398 Y CB -1.023 37.471 38.460 0.057 0.000 0.975 398 Y HN 0.169 nan 8.280 nan 0.000 0.492 399 L N -0.350 120.873 121.223 -0.000 0.000 2.127 399 L HA -0.236 4.107 4.340 0.004 0.000 0.211 399 L C 2.320 179.177 176.870 -0.022 0.000 1.089 399 L CA 1.621 56.388 54.840 -0.122 0.000 0.757 399 L CB -0.399 41.536 42.059 -0.206 0.000 0.899 399 L HN 0.065 nan 8.230 nan 0.000 0.434 400 R N -0.753 119.768 120.500 0.035 0.000 2.310 400 R HA 0.122 4.465 4.340 0.004 0.000 0.202 400 R C 2.242 178.617 176.300 0.125 0.000 0.933 400 R CA 0.482 56.617 56.100 0.059 0.000 1.054 400 R CB -0.072 30.257 30.300 0.048 0.000 0.985 400 R HN 0.273 nan 8.270 nan 0.000 0.489 401 A N 2.352 125.273 122.820 0.167 0.000 1.892 401 A HA -0.107 4.216 4.320 0.004 0.000 0.218 401 A C -0.491 177.213 177.584 0.200 0.000 1.188 401 A CA 1.251 53.416 52.037 0.213 0.000 0.631 401 A CB -1.218 17.954 19.000 0.286 0.000 0.822 401 A HN 0.146 nan 8.150 nan 0.000 0.447 402 P HA -0.103 nan 4.420 nan 0.000 0.222 402 P C 0.986 178.355 177.300 0.115 0.000 1.147 402 P CA 1.192 64.369 63.100 0.128 0.000 0.790 402 P CB -0.058 31.696 31.700 0.090 0.000 0.780 403 Q N -2.450 117.414 119.800 0.108 0.000 2.403 403 Q HA -0.012 4.331 4.340 0.004 0.000 0.203 403 Q C 0.787 176.841 176.000 0.090 0.000 0.932 403 Q CA 0.034 55.883 55.803 0.076 0.000 0.945 403 Q CB -0.252 28.509 28.738 0.039 0.000 1.045 403 Q HN 0.376 nan 8.270 nan 0.000 0.511 404 H N -0.422 118.679 119.070 0.051 0.000 2.707 404 H HA 0.174 4.734 4.556 0.006 0.000 0.359 404 H C 0.688 176.046 175.328 0.049 0.000 1.113 404 H CA 0.479 56.557 56.048 0.050 0.000 1.422 404 H CB 1.361 31.157 29.762 0.056 0.000 1.443 404 H HN 0.187 nan 8.280 nan 0.000 0.591 405 A N 4.232 127.208 122.820 0.260 0.000 2.015 405 A HA -0.108 4.215 4.320 0.004 0.000 0.219 405 A C 0.760 178.504 177.584 0.268 0.000 1.163 405 A CA 0.861 53.026 52.037 0.214 0.000 0.646 405 A CB 0.075 19.140 19.000 0.108 0.000 0.806 405 A HN 0.641 nan 8.150 nan 0.000 0.448 406 Q N -0.723 119.318 119.800 0.402 0.000 2.282 406 Q HA 0.528 4.871 4.340 0.004 0.000 0.260 406 Q C 0.105 176.133 176.000 0.046 0.000 0.964 406 Q CA -0.110 55.770 55.803 0.128 0.000 0.880 406 Q CB 1.603 30.355 28.738 0.023 0.000 1.286 406 Q HN 0.333 nan 8.270 nan 0.000 0.445 407 Q N 0.326 120.165 119.800 0.065 0.000 2.081 407 Q HA 0.182 4.525 4.340 0.004 0.000 0.220 407 Q C 0.757 176.810 176.000 0.087 0.000 0.775 407 Q CA 0.083 55.934 55.803 0.079 0.000 0.983 407 Q CB 0.931 29.726 28.738 0.096 0.000 1.188 407 Q HN 0.584 nan 8.270 nan 0.000 0.458 408 S N 1.474 117.219 115.700 0.075 0.000 2.365 408 S HA -0.142 4.331 4.470 0.004 0.000 0.225 408 S C 1.966 176.633 174.600 0.113 0.000 1.039 408 S CA 1.268 59.516 58.200 0.081 0.000 1.033 408 S CB -0.176 63.063 63.200 0.066 0.000 0.887 408 S HN 0.341 nan 8.310 nan 0.000 0.447 409 I N 0.948 121.594 120.570 0.128 0.000 2.142 409 I HA -0.211 3.961 4.170 0.004 0.000 0.240 409 I C 2.790 179.130 176.117 0.371 0.000 1.078 409 I CA 1.284 62.727 61.300 0.238 0.000 1.343 409 I CB -0.448 37.632 38.000 0.132 0.000 1.046 409 I HN 0.194 nan 8.210 nan 0.000 0.405 410 R N 0.719 121.420 120.500 0.335 0.000 2.096 410 R HA -0.193 4.150 4.340 0.004 0.000 0.240 410 R C 2.246 178.629 176.300 0.137 0.000 1.139 410 R CA 1.581 57.842 56.100 0.267 0.000 0.952 410 R CB -0.243 30.194 30.300 0.228 0.000 0.854 410 R HN 0.396 nan 8.270 nan 0.000 0.436 411 E N 0.353 120.629 120.200 0.126 0.000 2.153 411 E HA -0.200 4.152 4.350 0.004 0.000 0.194 411 E C 1.760 178.411 176.600 0.084 0.000 0.988 411 E CA 0.966 57.417 56.400 0.086 0.000 0.811 411 E CB -0.096 29.648 29.700 0.073 0.000 0.746 411 E HN 0.366 nan 8.360 nan 0.000 0.466 412 K N 0.089 120.560 120.400 0.118 0.000 2.044 412 K HA -0.099 4.224 4.320 0.004 0.000 0.204 412 K C 1.345 177.960 176.600 0.026 0.000 1.049 412 K CA 0.766 57.099 56.287 0.078 0.000 0.945 412 K CB -0.102 32.447 32.500 0.082 0.000 0.724 412 K HN 0.038 nan 8.250 nan 0.000 0.440 413 Y N 1.394 121.660 120.300 -0.056 0.000 2.477 413 Y HA 0.081 4.637 4.550 0.010 0.000 0.303 413 Y C 1.545 177.390 175.900 -0.093 0.000 1.202 413 Y CA 0.457 58.472 58.100 -0.140 0.000 1.282 413 Y CB 0.295 38.509 38.460 -0.410 0.000 1.071 413 Y HN 0.063 nan 8.280 nan 0.000 0.510 414 K N -0.247 120.184 120.400 0.053 0.000 2.166 414 K HA -0.061 4.261 4.320 0.004 0.000 0.201 414 K C 0.803 177.423 176.600 0.033 0.000 1.052 414 K CA 0.149 56.453 56.287 0.028 0.000 0.969 414 K CB -0.085 32.428 32.500 0.022 0.000 0.761 414 K HN 0.111 nan 8.250 nan 0.000 0.459 415 N N 1.148 119.873 118.700 0.041 0.000 2.294 415 N HA -0.117 4.626 4.740 0.004 0.000 0.248 415 N C 0.837 176.328 175.510 -0.031 0.000 1.242 415 N CA 0.470 53.522 53.050 0.003 0.000 0.848 415 N CB 0.987 39.475 38.487 0.002 0.000 1.084 415 N HN 0.076 nan 8.380 nan 0.000 0.457 416 S N 3.108 118.755 115.700 -0.090 0.000 2.474 416 S HA -0.146 4.326 4.470 0.004 0.000 0.235 416 S C 1.610 176.032 174.600 -0.296 0.000 0.997 416 S CA 0.955 59.060 58.200 -0.158 0.000 0.949 416 S CB -0.283 62.829 63.200 -0.146 0.000 0.766 416 S HN 0.718 nan 8.310 nan 0.000 0.517 417 K N -0.042 120.175 120.400 -0.305 0.000 2.218 417 K HA -0.161 4.162 4.320 0.004 0.000 0.205 417 K C 0.239 176.493 176.600 -0.577 0.000 1.046 417 K CA 1.405 57.402 56.287 -0.484 0.000 0.933 417 K CB -0.197 31.944 32.500 -0.597 0.000 0.728 417 K HN 0.621 nan 8.250 nan 0.000 0.454 418 Y N -0.537 119.682 120.300 -0.135 0.000 2.696 418 Y HA 0.166 4.717 4.550 0.002 0.000 0.260 418 Y C -0.458 175.535 175.900 0.155 0.000 1.165 418 Y CA -0.359 57.748 58.100 0.012 0.000 1.189 418 Y CB 0.084 38.453 38.460 -0.151 0.000 1.180 418 Y HN 0.204 nan 8.280 nan 0.000 0.538 419 H N -1.359 117.756 119.070 0.075 0.000 2.958 419 H HA -0.176 4.383 4.556 0.005 0.000 0.274 419 H C 1.724 177.083 175.328 0.050 0.000 1.184 419 H CA 0.775 56.853 56.048 0.051 0.000 1.143 419 H CB -1.440 28.354 29.762 0.052 0.000 1.297 419 H HN 0.532 nan 8.280 nan 0.000 0.356 420 G N -0.313 108.559 108.800 0.120 0.000 2.283 420 G HA2 -0.324 3.639 3.960 0.004 0.000 0.280 420 G HA3 -0.324 3.639 3.960 0.004 0.000 0.280 420 G C 1.222 176.151 174.900 0.048 0.000 1.029 420 G CA 1.130 46.270 45.100 0.067 0.000 0.840 420 G HN 1.153 nan 8.290 nan 0.000 0.505 421 V N -1.674 118.280 119.914 0.066 0.000 2.759 421 V HA -0.028 4.095 4.120 0.004 0.000 0.256 421 V C 2.677 178.689 176.094 -0.138 0.000 1.080 421 V CA 2.432 64.741 62.300 0.015 0.000 1.101 421 V CB -0.442 31.424 31.823 0.071 0.000 0.698 421 V HN 1.246 nan 8.190 nan 0.000 0.477 422 S N -0.043 115.449 115.700 -0.346 0.000 2.555 422 S HA 0.104 4.576 4.470 0.004 0.000 0.230 422 S C 1.620 176.146 174.600 -0.122 0.000 0.978 422 S CA 1.206 59.077 58.200 -0.548 0.000 0.934 422 S CB -0.586 62.175 63.200 -0.732 0.000 0.766 422 S HN 0.625 nan 8.310 nan 0.000 0.533 423 L N 0.243 121.439 121.223 -0.044 0.000 2.554 423 L HA 0.413 4.755 4.340 0.004 0.000 0.225 423 L C 0.430 177.322 176.870 0.036 0.000 1.104 423 L CA -0.131 54.716 54.840 0.011 0.000 0.866 423 L CB -0.022 42.044 42.059 0.010 0.000 1.047 423 L HN 0.248 nan 8.230 nan 0.000 0.468 424 L N 0.674 121.931 121.223 0.057 0.000 2.456 424 L HA 0.004 4.346 4.340 0.004 0.000 0.272 424 L C 0.069 176.983 176.870 0.073 0.000 1.189 424 L CA 0.008 54.893 54.840 0.075 0.000 0.846 424 L CB 0.219 42.343 42.059 0.109 0.000 1.111 424 L HN 0.163 nan 8.230 nan 0.000 0.475 425 N N 3.709 122.424 118.700 0.024 0.000 2.442 425 N HA 0.182 4.924 4.740 0.004 0.000 0.265 425 N C -2.330 173.127 175.510 -0.088 0.000 1.138 425 N CA -1.016 52.014 53.050 -0.034 0.000 0.956 425 N CB 0.328 38.800 38.487 -0.025 0.000 1.067 425 N HN 0.387 nan 8.380 nan 0.000 0.474 426 P HA 0.113 nan 4.420 nan 0.000 0.268 426 P C -2.500 174.727 177.300 -0.123 0.000 1.205 426 P CA -0.941 61.861 63.100 -0.496 0.000 0.771 426 P CB 0.073 31.099 31.700 -1.124 0.000 0.858 427 P HA 0.218 nan 4.420 nan 0.000 0.274 427 P C -0.427 176.994 177.300 0.201 0.000 1.237 427 P CA 0.024 63.199 63.100 0.124 0.000 0.793 427 P CB 0.641 32.470 31.700 0.214 0.000 0.977 428 E N 1.191 121.484 120.200 0.156 0.000 2.151 428 E HA 0.426 4.779 4.350 0.004 0.000 0.275 428 E C -0.787 175.907 176.600 0.156 0.000 0.936 428 E CA 0.150 56.657 56.400 0.179 0.000 0.777 428 E CB 0.080 29.837 29.700 0.095 0.000 1.108 428 E HN 0.735 nan 8.360 nan 0.000 0.401 429 T N 0.996 115.658 114.554 0.180 0.000 0.541 429 T HA -0.200 4.152 4.350 0.004 0.000 0.774 429 T C 0.414 175.045 174.700 -0.114 0.000 0.992 429 T CA 0.701 62.817 62.100 0.027 0.000 4.077 429 T CB -0.930 67.964 68.868 0.044 0.000 2.303 429 T HN 0.501 nan 8.240 nan 0.000 0.398 430 L N 1.511 122.582 121.223 -0.253 0.000 2.463 430 L HA 0.246 4.589 4.340 0.004 0.000 0.219 430 L C 1.402 178.066 176.870 -0.343 0.000 1.088 430 L CA 0.499 55.088 54.840 -0.418 0.000 0.849 430 L CB -0.491 41.320 42.059 -0.413 0.000 1.012 430 L HN 0.977 nan 8.230 nan 0.000 0.468 431 N N -0.919 117.694 118.700 -0.145 0.000 2.754 431 N HA -0.143 4.599 4.740 0.004 0.000 0.248 431 N C -0.188 175.275 175.510 -0.079 0.000 1.093 431 N CA 0.382 53.393 53.050 -0.065 0.000 0.699 431 N CB -1.953 36.547 38.487 0.022 0.000 1.016 431 N HN 0.012 nan 8.380 nan 0.000 0.552 432 V N 0.000 119.851 119.914 -0.105 0.000 2.409 432 V HA 0.000 4.123 4.120 0.004 0.000 0.244 432 V CA 0.000 62.242 62.300 -0.097 0.000 1.235 432 V CB 0.000 31.750 31.823 -0.121 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556