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_D 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 NVHHHHHH 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 0.000 174.620 174.600 0.034 0.000 1.055 171 S CA 0.000 58.213 58.200 0.022 0.000 1.107 171 S CB 0.000 63.211 63.200 0.017 0.000 0.593 172 V N 2.628 122.562 119.914 0.034 0.000 2.982 172 V HA -0.090 4.030 4.120 -0.001 0.000 0.265 172 V C 1.612 177.737 176.094 0.052 0.000 1.122 172 V CA 2.264 64.592 62.300 0.046 0.000 1.143 172 V CB -1.390 30.458 31.823 0.041 0.000 0.726 172 V HN 0.672 nan 8.190 nan 0.000 0.507 173 N N -0.145 118.580 118.700 0.041 0.000 2.463 173 N HA -0.021 4.719 4.740 -0.001 0.000 0.181 173 N C 1.089 176.626 175.510 0.045 0.000 1.078 173 N CA 0.636 53.710 53.050 0.039 0.000 0.902 173 N CB 0.199 38.705 38.487 0.031 0.000 0.970 173 N HN 0.661 nan 8.380 nan 0.000 0.451 174 E N 0.591 120.822 120.200 0.051 0.000 2.476 174 E HA 0.068 4.417 4.350 -0.001 0.000 0.196 174 E C 0.014 176.677 176.600 0.105 0.000 1.029 174 E CA -0.220 56.215 56.400 0.057 0.000 0.896 174 E CB 0.761 30.481 29.700 0.034 0.000 1.012 174 E HN -0.140 nan 8.360 nan 0.000 0.475 175 V N 3.114 123.094 119.914 0.110 0.000 5.827 175 V HA -0.199 3.920 4.120 -0.001 0.000 0.194 175 V C -1.466 174.724 176.094 0.160 0.000 0.697 175 V CA 0.360 62.753 62.300 0.155 0.000 0.531 175 V CB -0.099 31.836 31.823 0.188 0.000 0.266 175 V HN 0.276 nan 8.190 nan 0.000 0.447 176 P HA -0.101 nan 4.420 nan 0.000 0.218 176 P C 1.003 178.214 177.300 -0.148 0.000 1.148 176 P CA 1.840 64.986 63.100 0.076 0.000 0.822 176 P CB 0.225 31.944 31.700 0.031 0.000 0.784 177 D N -2.426 117.835 120.400 -0.231 0.000 2.348 177 D HA -0.016 4.624 4.640 -0.001 0.000 0.211 177 D C 0.814 176.695 176.300 -0.697 0.000 0.998 177 D CA 0.760 54.455 54.000 -0.510 0.000 0.873 177 D CB -0.169 40.231 40.800 -0.666 0.000 0.925 177 D HN 0.273 nan 8.370 nan 0.000 0.524 178 Y N -1.812 118.412 120.300 -0.127 0.000 2.471 178 Y HA 0.118 4.668 4.550 -0.001 0.000 0.249 178 Y C 1.587 177.453 175.900 -0.056 0.000 1.116 178 Y CA -0.261 57.786 58.100 -0.088 0.000 1.240 178 Y CB -0.369 38.067 38.460 -0.039 0.000 1.251 178 Y HN 0.082 nan 8.280 nan 0.000 0.527 179 H N -0.652 118.491 119.070 0.122 0.000 2.422 179 H HA -0.091 4.464 4.556 -0.001 0.000 0.298 179 H C 1.411 176.811 175.328 0.120 0.000 1.098 179 H CA 1.904 58.010 56.048 0.097 0.000 1.315 179 H CB -0.124 29.669 29.762 0.053 0.000 1.382 179 H HN 0.138 nan 8.280 nan 0.000 0.523 180 E N 0.863 121.124 120.200 0.102 0.000 2.015 180 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 180 E C 1.876 178.587 176.600 0.186 0.000 0.991 180 E CA 1.218 57.736 56.400 0.196 0.000 0.802 180 E CB -0.289 29.448 29.700 0.061 0.000 0.759 180 E HN 0.579 nan 8.360 nan 0.000 0.447 181 D N 0.763 121.233 120.400 0.117 0.000 2.190 181 D HA -0.150 4.490 4.640 -0.001 0.000 0.200 181 D C 2.065 178.457 176.300 0.153 0.000 0.992 181 D CA 0.767 54.841 54.000 0.124 0.000 0.854 181 D CB -0.278 40.591 40.800 0.115 0.000 0.936 181 D HN 0.214 nan 8.370 nan 0.000 0.462 182 I N -0.190 120.481 120.570 0.167 0.000 2.233 182 I HA -0.250 3.919 4.170 -0.001 0.000 0.243 182 I C 2.367 178.587 176.117 0.172 0.000 1.093 182 I CA 0.892 62.289 61.300 0.163 0.000 1.380 182 I CB -0.233 37.843 38.000 0.126 0.000 1.067 182 I HN 0.045 nan 8.210 nan 0.000 0.413 183 H N 1.122 120.254 119.070 0.103 0.000 2.290 183 H HA -0.180 4.376 4.556 -0.000 0.000 0.298 183 H C 2.216 177.633 175.328 0.148 0.000 1.087 183 H CA 2.550 58.653 56.048 0.091 0.000 1.291 183 H CB -0.421 29.424 29.762 0.139 0.000 1.369 183 H HN 0.134 nan 8.280 nan 0.000 0.492 184 T N -0.085 114.510 114.554 0.069 0.000 2.635 184 T HA -0.275 4.075 4.350 -0.001 0.000 0.267 184 T C 1.678 176.409 174.700 0.052 0.000 1.040 184 T CA 1.807 63.925 62.100 0.030 0.000 1.156 184 T CB -0.916 68.021 68.868 0.115 0.000 0.863 184 T HN 0.447 nan 8.240 nan 0.000 0.430 185 Y N 1.725 122.020 120.300 -0.009 0.000 2.165 185 Y HA -0.095 4.455 4.550 -0.001 0.000 0.286 185 Y C 2.054 177.952 175.900 -0.003 0.000 1.155 185 Y CA 1.085 59.184 58.100 -0.001 0.000 1.164 185 Y CB -0.585 37.878 38.460 0.006 0.000 0.978 185 Y HN 0.150 nan 8.280 nan 0.000 0.513 186 L N -0.561 120.613 121.223 -0.081 0.000 2.093 186 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 186 L C 2.641 179.531 176.870 0.033 0.000 1.085 186 L CA 0.902 55.658 54.840 -0.139 0.000 0.755 186 L CB -0.511 41.397 42.059 -0.251 0.000 0.904 186 L HN 0.068 nan 8.230 nan 0.000 0.435 187 R N 0.334 120.876 120.500 0.070 0.000 2.083 187 R HA -0.222 4.118 4.340 -0.001 0.000 0.237 187 R C 2.092 178.385 176.300 -0.011 0.000 1.137 187 R CA 1.716 57.854 56.100 0.064 0.000 0.951 187 R CB -0.602 29.657 30.300 -0.069 0.000 0.851 187 R HN 0.511 nan 8.270 nan 0.000 0.434 188 E N -0.025 120.134 120.200 -0.069 0.000 2.085 188 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 188 E C 1.633 178.144 176.600 -0.147 0.000 0.994 188 E CA 1.167 57.512 56.400 -0.092 0.000 0.801 188 E CB 0.125 29.778 29.700 -0.079 0.000 0.743 188 E HN 0.078 nan 8.360 nan 0.000 0.453 189 M N 0.868 120.312 119.600 -0.260 0.000 2.334 189 M HA -0.045 4.435 4.480 -0.001 0.000 0.266 189 M C 2.086 178.335 176.300 -0.085 0.000 1.082 189 M CA 1.322 56.479 55.300 -0.238 0.000 1.141 189 M CB -0.730 31.623 32.600 -0.412 0.000 1.380 189 M HN 0.263 nan 8.290 nan 0.000 0.440 190 E N 0.277 120.469 120.200 -0.013 0.000 2.118 190 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 190 E C 1.834 178.447 176.600 0.022 0.000 0.992 190 E CA 1.606 58.035 56.400 0.048 0.000 0.804 190 E CB -0.760 29.011 29.700 0.117 0.000 0.741 190 E HN 0.217 nan 8.360 nan 0.000 0.458 191 V N 1.680 121.597 119.914 0.005 0.000 2.255 191 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 191 V C 2.350 178.443 176.094 -0.003 0.000 1.051 191 V CA 2.452 64.753 62.300 0.002 0.000 1.018 191 V CB -0.528 31.294 31.823 -0.002 0.000 0.641 191 V HN 0.277 nan 8.190 nan 0.000 0.445 192 K N -1.192 119.197 120.400 -0.017 0.000 2.283 192 K HA -0.085 4.235 4.320 -0.001 0.000 0.202 192 K C 1.666 178.261 176.600 -0.008 0.000 1.048 192 K CA 1.269 57.546 56.287 -0.016 0.000 0.948 192 K CB -0.250 32.233 32.500 -0.030 0.000 0.742 192 K HN 0.422 nan 8.250 nan 0.000 0.458 193 C N 1.243 120.542 119.300 -0.001 0.000 2.780 193 C HA 0.155 4.614 4.460 -0.001 0.000 0.287 193 C C 0.552 175.560 174.990 0.030 0.000 1.288 193 C CA -0.773 58.254 59.018 0.014 0.000 1.713 193 C CB -0.991 26.762 27.740 0.020 0.000 1.955 193 C HN 0.243 nan 8.230 nan 0.000 0.613 194 K N 2.854 123.270 120.400 0.026 0.000 2.312 194 K HA 0.247 4.566 4.320 -0.001 0.000 0.287 194 K C -2.039 174.583 176.600 0.037 0.000 1.062 194 K CA -0.987 55.322 56.287 0.038 0.000 0.934 194 K CB 0.665 33.182 32.500 0.030 0.000 1.027 194 K HN 0.146 nan 8.250 nan 0.000 0.478 195 P HA -0.054 nan 4.420 nan 0.000 0.269 195 P C -1.328 176.025 177.300 0.087 0.000 1.217 195 P CA -0.115 63.019 63.100 0.057 0.000 0.783 195 P CB 0.391 32.153 31.700 0.102 0.000 0.898 196 K N 0.750 121.205 120.400 0.092 0.000 2.379 196 K HA 0.151 4.470 4.320 -0.001 0.000 0.284 196 K C 0.726 177.427 176.600 0.168 0.000 1.044 196 K CA -0.554 55.794 56.287 0.101 0.000 0.974 196 K CB 0.358 32.899 32.500 0.068 0.000 0.962 196 K HN 0.032 nan 8.250 nan 0.000 0.474 197 V N 3.447 123.404 119.914 0.072 0.000 2.324 197 V HA -0.178 3.942 4.120 -0.001 0.000 0.250 197 V C 1.547 177.630 176.094 -0.019 0.000 1.060 197 V CA 2.146 64.458 62.300 0.021 0.000 1.042 197 V CB -0.509 31.291 31.823 -0.040 0.000 0.650 197 V HN 1.060 nan 8.190 nan 0.000 0.450 198 G N -1.524 107.270 108.800 -0.010 0.000 4.486 198 G HA2 0.245 4.205 3.960 -0.001 0.000 0.306 198 G HA3 0.245 4.205 3.960 -0.001 0.000 0.306 198 G C 0.531 175.411 174.900 -0.034 0.000 1.331 198 G CA 0.084 45.145 45.100 -0.065 0.000 1.113 198 G HN 0.592 nan 8.290 nan 0.000 0.594 199 Y N -1.247 119.045 120.300 -0.014 0.000 2.337 199 Y HA 0.159 4.709 4.550 -0.001 0.000 0.293 199 Y C 2.204 178.101 175.900 -0.006 0.000 1.123 199 Y CA 0.703 58.797 58.100 -0.011 0.000 1.201 199 Y CB -0.178 38.278 38.460 -0.007 0.000 1.011 199 Y HN 0.231 nan 8.280 nan 0.000 0.545 200 M N 1.342 120.722 119.600 -0.367 0.000 2.213 200 M HA -0.083 4.397 4.480 -0.001 0.000 0.263 200 M C 1.802 178.070 176.300 -0.054 0.000 1.062 200 M CA 1.563 56.752 55.300 -0.185 0.000 1.105 200 M CB -0.433 31.974 32.600 -0.321 0.000 1.385 200 M HN 0.223 nan 8.290 nan 0.000 0.417 201 K N -0.748 119.611 120.400 -0.068 0.000 2.280 201 K HA -0.121 4.199 4.320 -0.001 0.000 0.202 201 K C 1.654 178.252 176.600 -0.003 0.000 1.047 201 K CA 0.905 57.171 56.287 -0.035 0.000 0.942 201 K CB -0.020 32.454 32.500 -0.043 0.000 0.739 201 K HN 0.323 nan 8.250 nan 0.000 0.457 202 K N 0.289 120.702 120.400 0.023 0.000 2.393 202 K HA 0.042 4.361 4.320 -0.001 0.000 0.193 202 K C 0.193 176.819 176.600 0.043 0.000 1.026 202 K CA 0.199 56.505 56.287 0.032 0.000 1.064 202 K CB 0.527 33.052 32.500 0.041 0.000 0.833 202 K HN 0.072 nan 8.250 nan 0.000 0.521 203 Q N 1.366 121.202 119.800 0.061 0.000 2.377 203 Q HA 0.104 4.444 4.340 -0.001 0.000 0.249 203 Q C -1.856 174.169 176.000 0.041 0.000 1.005 203 Q CA -1.651 54.193 55.803 0.068 0.000 0.912 203 Q CB 1.443 30.253 28.738 0.120 0.000 1.223 203 Q HN 0.061 nan 8.270 nan 0.000 0.459 204 P HA -0.153 nan 4.420 nan 0.000 0.216 204 P C 0.488 177.802 177.300 0.022 0.000 1.150 204 P CA 1.290 64.402 63.100 0.020 0.000 0.837 204 P CB 0.568 32.278 31.700 0.017 0.000 0.786 205 D N -0.910 119.508 120.400 0.031 0.000 2.417 205 D HA 0.118 4.758 4.640 -0.001 0.000 0.207 205 D C 0.764 177.085 176.300 0.035 0.000 1.075 205 D CA -0.075 53.943 54.000 0.030 0.000 0.851 205 D CB 0.195 41.015 40.800 0.032 0.000 0.976 205 D HN 0.205 nan 8.370 nan 0.000 0.505 206 I N -1.283 119.314 120.570 0.045 0.000 2.689 206 I HA 0.604 4.773 4.170 -0.001 0.000 0.299 206 I C -0.417 175.724 176.117 0.039 0.000 1.059 206 I CA -0.851 60.480 61.300 0.051 0.000 1.055 206 I CB 2.199 40.247 38.000 0.080 0.000 1.243 206 I HN -0.213 nan 8.210 nan 0.000 0.425 207 T N -0.393 114.178 114.554 0.029 0.000 2.926 207 T HA 0.376 4.726 4.350 -0.001 0.000 0.289 207 T C 0.553 175.255 174.700 0.005 0.000 1.054 207 T CA -0.792 61.312 62.100 0.005 0.000 1.015 207 T CB 1.537 70.405 68.868 -0.001 0.000 1.167 207 T HN 0.598 nan 8.240 nan 0.000 0.526 208 N N 0.731 119.416 118.700 -0.025 0.000 2.205 208 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 208 N C 1.991 177.516 175.510 0.024 0.000 1.015 208 N CA 1.407 54.445 53.050 -0.020 0.000 0.862 208 N CB -0.585 37.873 38.487 -0.049 0.000 0.986 208 N HN 0.684 nan 8.380 nan 0.000 0.429 209 S N 0.367 116.079 115.700 0.021 0.000 2.368 209 S HA -0.023 4.447 4.470 -0.001 0.000 0.225 209 S C 1.873 176.504 174.600 0.053 0.000 1.030 209 S CA 0.802 59.024 58.200 0.037 0.000 0.999 209 S CB -0.032 63.178 63.200 0.017 0.000 0.844 209 S HN 0.230 nan 8.310 nan 0.000 0.459 210 M N 0.562 120.189 119.600 0.045 0.000 2.229 210 M HA -0.011 4.468 4.480 -0.001 0.000 0.264 210 M C 2.522 178.867 176.300 0.074 0.000 1.063 210 M CA 1.253 56.585 55.300 0.052 0.000 1.114 210 M CB -0.374 32.254 32.600 0.046 0.000 1.387 210 M HN 0.316 nan 8.290 nan 0.000 0.420 211 R N 0.873 121.424 120.500 0.084 0.000 2.092 211 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 211 R C 2.152 178.518 176.300 0.110 0.000 1.119 211 R CA 1.425 57.591 56.100 0.110 0.000 0.970 211 R CB -0.198 30.175 30.300 0.122 0.000 0.864 211 R HN 0.337 nan 8.270 nan 0.000 0.440 212 A N 1.043 123.925 122.820 0.104 0.000 1.940 212 A HA -0.148 4.171 4.320 -0.001 0.000 0.219 212 A C 2.084 179.741 177.584 0.122 0.000 1.176 212 A CA 1.359 53.469 52.037 0.122 0.000 0.631 212 A CB -0.404 18.691 19.000 0.159 0.000 0.814 212 A HN 0.360 nan 8.150 nan 0.000 0.446 213 I N -1.111 119.525 120.570 0.111 0.000 2.353 213 I HA -0.162 4.008 4.170 -0.001 0.000 0.248 213 I C 2.325 178.527 176.117 0.142 0.000 1.119 213 I CA 0.876 62.242 61.300 0.110 0.000 1.417 213 I CB -0.102 37.941 38.000 0.072 0.000 1.078 213 I HN 0.410 nan 8.210 nan 0.000 0.421 214 L N -0.010 121.299 121.223 0.142 0.000 2.095 214 L HA -0.063 4.277 4.340 -0.001 0.000 0.204 214 L C 2.355 179.383 176.870 0.264 0.000 1.080 214 L CA 1.583 56.547 54.840 0.206 0.000 0.759 214 L CB -0.312 41.843 42.059 0.160 0.000 0.914 214 L HN -0.055 nan 8.230 nan 0.000 0.439 215 V N 0.330 120.346 119.914 0.169 0.000 2.255 215 V HA -0.342 3.778 4.120 -0.001 0.000 0.247 215 V C 2.468 178.628 176.094 0.110 0.000 1.051 215 V CA 2.203 64.573 62.300 0.115 0.000 1.018 215 V CB -0.924 30.936 31.823 0.062 0.000 0.641 215 V HN 0.629 nan 8.190 nan 0.000 0.445 216 D N -1.302 119.169 120.400 0.119 0.000 2.116 216 D HA -0.293 4.346 4.640 -0.001 0.000 0.193 216 D C 2.004 178.404 176.300 0.167 0.000 0.998 216 D CA 2.054 56.121 54.000 0.111 0.000 0.836 216 D CB -0.112 40.756 40.800 0.114 0.000 0.951 216 D HN 0.604 nan 8.370 nan 0.000 0.449 217 W N 1.579 122.902 121.300 0.039 0.000 2.338 217 W HA -0.157 4.502 4.660 -0.001 0.000 0.304 217 W C 2.319 178.872 176.519 0.056 0.000 1.212 217 W CA 1.240 58.614 57.345 0.048 0.000 1.264 217 W CB -0.669 28.824 29.460 0.055 0.000 1.142 217 W HN -0.009 nan 8.180 nan 0.000 0.512 218 L N -0.312 120.919 121.223 0.013 0.000 2.083 218 L HA -0.248 4.091 4.340 -0.001 0.000 0.209 218 L C 2.270 179.058 176.870 -0.137 0.000 1.083 218 L CA 1.248 55.989 54.840 -0.165 0.000 0.752 218 L CB -1.279 40.769 42.059 -0.019 0.000 0.899 218 L HN -0.140 nan 8.230 nan 0.000 0.433 219 V N -0.192 119.687 119.914 -0.059 0.000 2.343 219 V HA -0.283 3.837 4.120 -0.001 0.000 0.247 219 V C 2.361 178.426 176.094 -0.049 0.000 1.051 219 V CA 1.822 64.098 62.300 -0.039 0.000 1.036 219 V CB -0.502 31.319 31.823 -0.004 0.000 0.654 219 V HN 0.454 nan 8.190 nan 0.000 0.451 220 E N -0.170 119.992 120.200 -0.064 0.000 2.110 220 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 220 E C 2.259 178.771 176.600 -0.146 0.000 0.988 220 E CA 1.484 57.838 56.400 -0.077 0.000 0.804 220 E CB -0.191 29.486 29.700 -0.039 0.000 0.745 220 E HN 0.452 nan 8.360 nan 0.000 0.458 221 V N 0.623 120.361 119.914 -0.293 0.000 2.343 221 V HA -0.194 3.925 4.120 -0.001 0.000 0.247 221 V C 2.338 178.407 176.094 -0.043 0.000 1.051 221 V CA 1.943 64.085 62.300 -0.264 0.000 1.036 221 V CB -0.884 30.612 31.823 -0.545 0.000 0.654 221 V HN 0.421 nan 8.190 nan 0.000 0.451 222 G N -0.437 108.331 108.800 -0.055 0.000 2.462 222 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.220 222 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.220 222 G C 1.467 176.391 174.900 0.041 0.000 1.121 222 G CA 0.735 45.845 45.100 0.016 0.000 0.758 222 G HN 0.500 nan 8.290 nan 0.000 0.559 223 E N 0.403 120.607 120.200 0.007 0.000 2.060 223 E HA -0.026 4.324 4.350 -0.001 0.000 0.189 223 E C 2.332 178.907 176.600 -0.041 0.000 0.974 223 E CA 0.904 57.304 56.400 -0.000 0.000 0.808 223 E CB -0.441 29.255 29.700 -0.006 0.000 0.768 223 E HN 0.422 nan 8.360 nan 0.000 0.453 224 E N 0.275 120.421 120.200 -0.089 0.000 2.160 224 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 224 E C 0.558 176.906 176.600 -0.419 0.000 0.991 224 E CA 1.149 57.390 56.400 -0.264 0.000 0.810 224 E CB -0.202 29.300 29.700 -0.330 0.000 0.742 224 E HN 0.347 nan 8.360 nan 0.000 0.466 225 Y N 0.216 120.468 120.300 -0.080 0.000 2.660 225 Y HA 0.302 4.851 4.550 -0.000 0.000 0.254 225 Y C -0.085 175.797 175.900 -0.031 0.000 1.176 225 Y CA -0.557 57.500 58.100 -0.071 0.000 1.195 225 Y CB 0.590 38.975 38.460 -0.125 0.000 1.190 225 Y HN -0.235 nan 8.280 nan 0.000 0.535 226 K N 0.659 121.104 120.400 0.074 0.000 3.311 226 K HA -0.209 4.111 4.320 -0.001 0.000 0.270 226 K C -0.573 176.085 176.600 0.096 0.000 0.927 226 K CA 0.606 56.932 56.287 0.065 0.000 0.706 226 K CB -1.985 30.538 32.500 0.037 0.000 1.418 226 K HN 0.520 nan 8.250 nan 0.000 0.459 227 L N 0.832 122.119 121.223 0.107 0.000 2.421 227 L HA 0.157 4.497 4.340 -0.001 0.000 0.263 227 L C 1.212 178.148 176.870 0.111 0.000 1.122 227 L CA -0.865 54.041 54.840 0.110 0.000 0.804 227 L CB 0.481 42.600 42.059 0.101 0.000 1.150 227 L HN 0.064 nan 8.230 nan 0.000 0.457 228 Q N 1.245 121.114 119.800 0.116 0.000 2.364 228 Q HA 0.036 4.376 4.340 -0.001 0.000 0.267 228 Q C 0.618 176.704 176.000 0.143 0.000 0.999 228 Q CA 0.011 55.892 55.803 0.129 0.000 0.886 228 Q CB 0.377 29.188 28.738 0.122 0.000 1.243 228 Q HN 0.432 nan 8.270 nan 0.000 0.415 229 N N 1.875 120.683 118.700 0.180 0.000 2.104 229 N HA -0.213 4.527 4.740 -0.001 0.000 0.190 229 N C 1.354 177.034 175.510 0.284 0.000 1.024 229 N CA 1.156 54.339 53.050 0.221 0.000 0.853 229 N CB 0.043 38.701 38.487 0.286 0.000 1.008 229 N HN 0.558 nan 8.380 nan 0.000 0.424 230 E N 0.765 121.103 120.200 0.231 0.000 2.108 230 E HA -0.176 4.173 4.350 -0.001 0.000 0.203 230 E C 1.573 178.267 176.600 0.157 0.000 1.022 230 E CA 1.980 58.494 56.400 0.190 0.000 0.823 230 E CB -0.720 29.061 29.700 0.134 0.000 0.744 230 E HN 0.354 nan 8.360 nan 0.000 0.456 231 T N 1.653 116.282 114.554 0.125 0.000 2.635 231 T HA -0.194 4.156 4.350 -0.001 0.000 0.267 231 T C 1.868 176.577 174.700 0.014 0.000 1.040 231 T CA 1.362 63.510 62.100 0.079 0.000 1.156 231 T CB -0.536 68.389 68.868 0.095 0.000 0.863 231 T HN 0.198 nan 8.240 nan 0.000 0.430 232 L N 0.147 121.380 121.223 0.016 0.000 1.997 232 L HA -0.278 4.061 4.340 -0.001 0.000 0.216 232 L C 2.520 179.312 176.870 -0.131 0.000 1.074 232 L CA 2.136 56.932 54.840 -0.074 0.000 0.763 232 L CB -0.465 41.525 42.059 -0.116 0.000 0.890 232 L HN 0.423 nan 8.230 nan 0.000 0.434 233 H N -0.764 118.281 119.070 -0.041 0.000 2.387 233 H HA -0.150 4.406 4.556 -0.001 0.000 0.299 233 H C 2.224 177.469 175.328 -0.140 0.000 1.090 233 H CA 1.676 57.690 56.048 -0.056 0.000 1.332 233 H CB -0.003 29.751 29.762 -0.013 0.000 1.386 233 H HN 0.295 nan 8.280 nan 0.000 0.516 234 L N -0.444 120.715 121.223 -0.107 0.000 2.109 234 L HA -0.098 4.241 4.340 -0.001 0.000 0.207 234 L C 2.721 179.079 176.870 -0.853 0.000 1.086 234 L CA 0.672 55.252 54.840 -0.435 0.000 0.760 234 L CB -0.440 41.380 42.059 -0.398 0.000 0.910 234 L HN 0.336 nan 8.230 nan 0.000 0.437 235 A N 0.096 122.599 122.820 -0.527 0.000 1.859 235 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 235 A C 2.325 179.755 177.584 -0.257 0.000 1.198 235 A CA 2.200 53.996 52.037 -0.401 0.000 0.629 235 A CB -1.048 17.855 19.000 -0.161 0.000 0.830 235 A HN 0.170 nan 8.150 nan 0.000 0.446 236 V N 1.498 121.319 119.914 -0.155 0.000 2.392 236 V HA -0.307 3.812 4.120 -0.001 0.000 0.249 236 V C 2.547 178.627 176.094 -0.023 0.000 1.059 236 V CA 2.213 64.482 62.300 -0.051 0.000 1.051 236 V CB -1.100 30.701 31.823 -0.035 0.000 0.658 236 V HN 0.771 nan 8.190 nan 0.000 0.455 237 N N -0.217 118.434 118.700 -0.081 0.000 2.104 237 N HA -0.217 4.523 4.740 -0.001 0.000 0.190 237 N C 1.945 177.524 175.510 0.115 0.000 1.024 237 N CA 1.970 55.022 53.050 0.003 0.000 0.853 237 N CB -0.166 38.312 38.487 -0.015 0.000 1.008 237 N HN 0.521 nan 8.380 nan 0.000 0.424 238 Y N 1.451 121.740 120.300 -0.017 0.000 2.163 238 Y HA 0.022 4.572 4.550 -0.000 0.000 0.288 238 Y C 2.570 178.471 175.900 0.002 0.000 1.136 238 Y CA 0.140 58.222 58.100 -0.031 0.000 1.147 238 Y CB -0.991 37.424 38.460 -0.075 0.000 0.987 238 Y HN 0.011 nan 8.280 nan 0.000 0.509 239 I N 0.141 120.794 120.570 0.138 0.000 2.151 239 I HA -0.339 3.831 4.170 -0.001 0.000 0.243 239 I C 2.078 178.249 176.117 0.090 0.000 1.080 239 I CA 1.787 63.146 61.300 0.097 0.000 1.339 239 I CB -0.420 37.624 38.000 0.073 0.000 1.039 239 I HN 0.139 nan 8.210 nan 0.000 0.409 240 D N 0.703 121.144 120.400 0.068 0.000 2.104 240 D HA -0.161 4.478 4.640 -0.001 0.000 0.194 240 D C 2.390 178.579 176.300 -0.185 0.000 0.994 240 D CA 1.372 55.367 54.000 -0.008 0.000 0.830 240 D CB -0.183 40.686 40.800 0.116 0.000 0.959 240 D HN 0.296 nan 8.370 nan 0.000 0.452 241 R N -0.748 119.731 120.500 -0.036 0.000 2.115 241 R HA -0.034 4.305 4.340 -0.001 0.000 0.226 241 R C 2.196 178.447 176.300 -0.081 0.000 1.100 241 R CA 0.357 56.422 56.100 -0.058 0.000 0.980 241 R CB -0.300 30.011 30.300 0.018 0.000 0.875 241 R HN 0.148 nan 8.270 nan 0.000 0.445 242 F N 1.202 121.064 119.950 -0.146 0.000 2.113 242 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 242 F C 1.648 177.332 175.800 -0.193 0.000 1.103 242 F CA 1.436 59.353 58.000 -0.138 0.000 1.248 242 F CB -0.032 38.913 39.000 -0.091 0.000 0.999 242 F HN -0.117 nan 8.300 nan 0.000 0.475 243 L N -0.641 120.495 121.223 -0.145 0.000 2.465 243 L HA -0.126 4.214 4.340 -0.001 0.000 0.224 243 L C 2.211 178.761 176.870 -0.533 0.000 1.145 243 L CA 0.719 55.377 54.840 -0.303 0.000 0.834 243 L CB -0.729 41.199 42.059 -0.218 0.000 0.944 243 L HN 0.049 nan 8.230 nan 0.000 0.451 244 S N -0.519 114.820 115.700 -0.601 0.000 2.423 244 S HA -0.109 4.360 4.470 -0.001 0.000 0.231 244 S C 2.049 176.522 174.600 -0.211 0.000 1.014 244 S CA 1.491 59.470 58.200 -0.367 0.000 0.965 244 S CB -0.003 63.043 63.200 -0.257 0.000 0.785 244 S HN 0.564 nan 8.310 nan 0.000 0.495 245 S N 0.086 115.621 115.700 -0.276 0.000 2.545 245 S HA 0.351 4.821 4.470 -0.001 0.000 0.232 245 S C 0.471 174.901 174.600 -0.283 0.000 1.070 245 S CA -0.029 58.023 58.200 -0.248 0.000 0.923 245 S CB 0.096 63.146 63.200 -0.250 0.000 0.806 245 S HN 0.213 nan 8.310 nan 0.000 0.506 246 M N 2.471 121.809 119.600 -0.437 0.000 2.205 246 M HA 0.485 4.964 4.480 -0.001 0.000 0.344 246 M C -0.621 175.557 176.300 -0.204 0.000 1.085 246 M CA -0.187 54.868 55.300 -0.407 0.000 1.001 246 M CB 1.218 33.336 32.600 -0.802 0.000 1.626 246 M HN -0.038 nan 8.290 nan 0.000 0.442 247 S N 2.093 117.734 115.700 -0.098 0.000 2.549 247 S HA 0.520 4.989 4.470 -0.001 0.000 0.279 247 S C -0.160 174.456 174.600 0.026 0.000 1.321 247 S CA -0.527 57.663 58.200 -0.018 0.000 1.054 247 S CB 0.659 63.854 63.200 -0.008 0.000 0.899 247 S HN 0.507 nan 8.310 nan 0.000 0.497 248 V N 4.868 124.820 119.914 0.064 0.000 2.569 248 V HA 0.311 4.431 4.120 -0.001 0.000 0.301 248 V C -0.193 175.946 176.094 0.075 0.000 1.044 248 V CA -0.715 61.642 62.300 0.094 0.000 0.874 248 V CB 1.612 33.526 31.823 0.151 0.000 1.002 248 V HN 0.749 nan 8.190 nan 0.000 0.424 249 L N 3.832 125.093 121.223 0.064 0.000 2.467 249 L HA 0.334 4.674 4.340 -0.001 0.000 0.270 249 L C 1.933 178.838 176.870 0.059 0.000 1.205 249 L CA 0.041 54.914 54.840 0.054 0.000 0.828 249 L CB 0.307 42.395 42.059 0.048 0.000 1.101 249 L HN 0.717 nan 8.230 nan 0.000 0.479 250 R N 1.810 122.339 120.500 0.048 0.000 2.096 250 R HA -0.170 4.169 4.340 -0.001 0.000 0.240 250 R C 1.815 178.145 176.300 0.050 0.000 1.139 250 R CA 1.857 57.984 56.100 0.044 0.000 0.952 250 R CB -0.490 29.827 30.300 0.028 0.000 0.854 250 R HN 0.965 nan 8.270 nan 0.000 0.436 251 G N -0.087 108.746 108.800 0.055 0.000 2.586 251 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.215 251 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.215 251 G C 1.122 176.127 174.900 0.174 0.000 1.128 251 G CA 0.397 45.542 45.100 0.077 0.000 0.774 251 G HN 0.176 nan 8.290 nan 0.000 0.543 252 K N -0.585 119.893 120.400 0.131 0.000 2.373 252 K HA 0.281 4.600 4.320 -0.001 0.000 0.200 252 K C 1.881 178.491 176.600 0.017 0.000 1.054 252 K CA -0.390 55.953 56.287 0.094 0.000 1.065 252 K CB 0.143 32.675 32.500 0.053 0.000 0.886 252 K HN 0.286 nan 8.250 nan 0.000 0.546 253 L N 1.824 123.079 121.223 0.054 0.000 2.042 253 L HA -0.163 4.176 4.340 -0.001 0.000 0.210 253 L C 2.327 179.204 176.870 0.012 0.000 1.076 253 L CA 1.912 56.776 54.840 0.040 0.000 0.749 253 L CB -0.264 41.830 42.059 0.058 0.000 0.893 253 L HN 0.173 nan 8.230 nan 0.000 0.432 254 Q N -1.346 118.473 119.800 0.031 0.000 2.135 254 Q HA -0.246 4.094 4.340 -0.001 0.000 0.204 254 Q C 2.125 178.112 176.000 -0.021 0.000 0.981 254 Q CA 1.964 57.776 55.803 0.014 0.000 0.856 254 Q CB -0.281 28.491 28.738 0.056 0.000 0.902 254 Q HN 0.484 nan 8.270 nan 0.000 0.425 255 L N -0.671 120.352 121.223 -0.335 0.000 2.056 255 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 255 L C 1.986 178.654 176.870 -0.337 0.000 1.078 255 L CA 1.357 55.794 54.840 -0.671 0.000 0.749 255 L CB -0.590 40.787 42.059 -1.136 0.000 0.901 255 L HN 0.085 nan 8.230 nan 0.000 0.433 256 V N 0.084 119.839 119.914 -0.265 0.000 2.255 256 V HA -0.248 3.871 4.120 -0.001 0.000 0.247 256 V C 2.638 178.622 176.094 -0.183 0.000 1.051 256 V CA 1.885 63.994 62.300 -0.318 0.000 1.018 256 V CB -1.747 29.907 31.823 -0.282 0.000 0.641 256 V HN 0.603 nan 8.190 nan 0.000 0.445 257 G N -0.306 108.477 108.800 -0.028 0.000 2.476 257 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 257 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 257 G C 1.681 176.654 174.900 0.123 0.000 1.164 257 G CA 1.732 46.895 45.100 0.105 0.000 0.768 257 G HN 0.487 nan 8.290 nan 0.000 0.560 258 T N 1.828 116.483 114.554 0.169 0.000 2.652 258 T HA -0.059 4.290 4.350 -0.001 0.000 0.267 258 T C 2.807 177.444 174.700 -0.105 0.000 1.039 258 T CA 1.853 64.055 62.100 0.171 0.000 1.153 258 T CB -0.540 68.464 68.868 0.227 0.000 0.863 258 T HN 0.397 nan 8.240 nan 0.000 0.428 259 A N 1.386 124.108 122.820 -0.162 0.000 1.933 259 A HA 0.164 4.483 4.320 -0.001 0.000 0.218 259 A C 2.624 180.086 177.584 -0.204 0.000 1.175 259 A CA 1.859 53.755 52.037 -0.235 0.000 0.628 259 A CB -1.090 17.767 19.000 -0.237 0.000 0.814 259 A HN 0.526 nan 8.150 nan 0.000 0.444 260 A N -0.974 121.771 122.820 -0.126 0.000 1.845 260 A HA -0.113 4.207 4.320 -0.001 0.000 0.215 260 A C 2.140 179.714 177.584 -0.017 0.000 1.195 260 A CA 2.222 54.263 52.037 0.007 0.000 0.616 260 A CB -0.584 18.434 19.000 0.029 0.000 0.832 260 A HN 0.472 nan 8.150 nan 0.000 0.443 261 M N -0.614 118.951 119.600 -0.058 0.000 2.143 261 M HA -0.168 4.312 4.480 -0.001 0.000 0.258 261 M C 1.892 178.062 176.300 -0.215 0.000 1.071 261 M CA 1.720 57.002 55.300 -0.030 0.000 1.088 261 M CB -0.768 31.909 32.600 0.129 0.000 1.360 261 M HN 0.448 nan 8.290 nan 0.000 0.404 262 L N -0.651 120.168 121.223 -0.673 0.000 2.017 262 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 262 L C 2.040 178.729 176.870 -0.303 0.000 1.073 262 L CA 1.842 56.103 54.840 -0.966 0.000 0.745 262 L CB -0.725 40.728 42.059 -1.010 0.000 0.894 262 L HN 0.384 nan 8.230 nan 0.000 0.432 263 L N -0.466 120.674 121.223 -0.138 0.000 2.027 263 L HA -0.139 4.200 4.340 -0.001 0.000 0.206 263 L C 2.722 179.715 176.870 0.205 0.000 1.074 263 L CA 1.229 56.083 54.840 0.023 0.000 0.745 263 L CB -0.911 41.141 42.059 -0.013 0.000 0.898 263 L HN 0.386 nan 8.230 nan 0.000 0.433 264 A N -0.682 122.304 122.820 0.277 0.000 1.908 264 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 264 A C 2.493 180.204 177.584 0.211 0.000 1.181 264 A CA 2.153 54.337 52.037 0.245 0.000 0.627 264 A CB -0.669 18.305 19.000 -0.044 0.000 0.818 264 A HN 0.394 nan 8.150 nan 0.000 0.445 265 S N -0.132 115.654 115.700 0.144 0.000 2.353 265 S HA -0.193 4.276 4.470 -0.001 0.000 0.222 265 S C 1.965 176.651 174.600 0.143 0.000 1.035 265 S CA 1.697 59.992 58.200 0.158 0.000 1.025 265 S CB -0.308 63.025 63.200 0.222 0.000 0.902 265 S HN 0.626 nan 8.310 nan 0.000 0.440 266 K N -0.093 120.381 120.400 0.122 0.000 2.103 266 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 266 K C 1.873 178.551 176.600 0.130 0.000 1.048 266 K CA 1.402 57.751 56.287 0.104 0.000 0.930 266 K CB -0.292 32.257 32.500 0.082 0.000 0.716 266 K HN 0.359 nan 8.250 nan 0.000 0.444 267 F N 1.408 121.397 119.950 0.065 0.000 2.187 267 F HA -0.127 4.399 4.527 -0.001 0.000 0.295 267 F C 2.227 178.061 175.800 0.058 0.000 1.091 267 F CA 1.393 59.437 58.000 0.073 0.000 1.308 267 F CB 0.256 39.332 39.000 0.127 0.000 1.030 267 F HN -0.089 nan 8.300 nan 0.000 0.487 268 E N -0.174 120.141 120.200 0.192 0.000 2.372 268 E HA 0.056 4.405 4.350 -0.001 0.000 0.201 268 E C 0.146 176.769 176.600 0.039 0.000 0.938 268 E CA 0.106 56.572 56.400 0.111 0.000 0.944 268 E CB 0.035 29.871 29.700 0.227 0.000 0.937 268 E HN 0.146 nan 8.360 nan 0.000 0.495 269 E N 0.549 120.780 120.200 0.053 0.000 2.331 269 E HA 0.107 4.456 4.350 -0.001 0.000 0.272 269 E C 1.196 177.768 176.600 -0.046 0.000 1.036 269 E CA -0.106 56.316 56.400 0.038 0.000 0.864 269 E CB 1.165 30.919 29.700 0.090 0.000 1.035 269 E HN 0.214 nan 8.360 nan 0.000 0.408 270 I N 1.146 121.658 120.570 -0.095 0.000 2.252 270 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 270 I C 0.261 176.061 176.117 -0.529 0.000 1.102 270 I CA 1.195 62.297 61.300 -0.330 0.000 1.385 270 I CB -0.012 37.756 38.000 -0.386 0.000 1.064 270 I HN 0.356 nan 8.210 nan 0.000 0.414 271 Y N 2.108 122.429 120.300 0.036 0.000 2.805 271 Y HA 0.384 4.934 4.550 -0.001 0.000 0.339 271 Y C -2.331 173.604 175.900 0.058 0.000 1.012 271 Y CA -3.033 55.092 58.100 0.042 0.000 1.262 271 Y CB 0.121 38.603 38.460 0.038 0.000 1.100 271 Y HN -0.034 nan 8.280 nan 0.000 0.559 272 P HA 0.312 nan 4.420 nan 0.000 0.282 272 P C -2.644 174.754 177.300 0.163 0.000 1.249 272 P CA -1.762 61.434 63.100 0.161 0.000 0.806 272 P CB 0.936 32.721 31.700 0.142 0.000 0.984 273 P HA 0.114 nan 4.420 nan 0.000 0.272 273 P C 0.131 177.515 177.300 0.141 0.000 1.223 273 P CA -0.219 62.882 63.100 0.002 0.000 0.784 273 P CB 0.385 31.782 31.700 -0.505 0.000 0.923 274 E N 1.002 121.262 120.200 0.099 0.000 2.392 274 E HA 0.035 4.385 4.350 -0.001 0.000 0.256 274 E C 0.465 177.199 176.600 0.223 0.000 1.145 274 E CA -0.586 55.898 56.400 0.141 0.000 0.929 274 E CB 0.342 30.097 29.700 0.092 0.000 0.998 274 E HN 0.060 nan 8.360 nan 0.000 0.442 275 V N 1.732 121.764 119.914 0.197 0.000 2.295 275 V HA -0.323 3.797 4.120 -0.001 0.000 0.246 275 V C 2.550 178.772 176.094 0.213 0.000 1.049 275 V CA 2.576 65.008 62.300 0.219 0.000 1.024 275 V CB -1.316 30.576 31.823 0.115 0.000 0.648 275 V HN 0.870 nan 8.190 nan 0.000 0.447 276 A N -0.267 122.640 122.820 0.145 0.000 1.915 276 A HA -0.354 3.965 4.320 -0.001 0.000 0.220 276 A C 2.205 179.891 177.584 0.169 0.000 1.198 276 A CA 2.496 54.611 52.037 0.131 0.000 0.647 276 A CB -0.640 18.407 19.000 0.077 0.000 0.825 276 A HN 0.652 nan 8.150 nan 0.000 0.456 277 E N -1.574 118.702 120.200 0.127 0.000 2.077 277 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 277 E C 1.748 178.370 176.600 0.036 0.000 0.989 277 E CA 1.246 57.712 56.400 0.110 0.000 0.800 277 E CB -0.273 29.419 29.700 -0.013 0.000 0.746 277 E HN 0.696 nan 8.360 nan 0.000 0.452 278 F N 0.375 120.337 119.950 0.021 0.000 2.171 278 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 278 F C 2.276 178.163 175.800 0.145 0.000 1.090 278 F CA 0.792 58.808 58.000 0.027 0.000 1.293 278 F CB -0.501 38.493 39.000 -0.009 0.000 1.013 278 F HN -0.108 nan 8.300 nan 0.000 0.486 279 V N -0.798 119.311 119.914 0.325 0.000 2.237 279 V HA -0.351 3.769 4.120 -0.001 0.000 0.245 279 V C 2.057 178.321 176.094 0.283 0.000 1.046 279 V CA 2.069 64.539 62.300 0.283 0.000 1.007 279 V CB -1.086 30.872 31.823 0.225 0.000 0.638 279 V HN 0.395 nan 8.190 nan 0.000 0.445 280 Y N 1.753 122.143 120.300 0.150 0.000 2.348 280 Y HA -0.254 4.295 4.550 -0.001 0.000 0.285 280 Y C 2.072 178.070 175.900 0.163 0.000 1.173 280 Y CA 1.947 60.126 58.100 0.131 0.000 1.263 280 Y CB -0.415 38.111 38.460 0.110 0.000 0.974 280 Y HN 0.476 nan 8.280 nan 0.000 0.547 281 I N -2.557 118.078 120.570 0.108 0.000 3.226 281 I HA 0.021 4.191 4.170 -0.001 0.000 0.277 281 I C 2.057 178.339 176.117 0.275 0.000 1.243 281 I CA 1.205 62.572 61.300 0.112 0.000 1.459 281 I CB -0.869 37.267 38.000 0.228 0.000 1.093 281 I HN 0.173 nan 8.210 nan 0.000 0.453 282 T N -2.300 112.416 114.554 0.270 0.000 3.160 282 T HA -0.030 4.319 4.350 -0.001 0.000 0.257 282 T C 0.859 175.553 174.700 -0.009 0.000 1.147 282 T CA 0.565 62.760 62.100 0.159 0.000 1.064 282 T CB -0.737 68.250 68.868 0.198 0.000 0.949 282 T HN 0.500 nan 8.240 nan 0.000 0.526 283 D N 2.218 122.604 120.400 -0.024 0.000 2.699 283 D HA -0.165 4.475 4.640 -0.001 0.000 0.239 283 D C -0.485 175.788 176.300 -0.046 0.000 1.136 283 D CA 1.142 55.099 54.000 -0.073 0.000 0.668 283 D CB -1.943 38.807 40.800 -0.083 0.000 1.060 283 D HN 0.679 nan 8.370 nan 0.000 0.429 284 D N -1.998 118.401 120.400 -0.001 0.000 2.772 284 D HA -0.203 4.437 4.640 -0.001 0.000 0.233 284 D C 1.033 177.276 176.300 -0.095 0.000 1.143 284 D CA 1.236 55.236 54.000 0.001 0.000 0.700 284 D CB -1.725 39.092 40.800 0.029 0.000 1.076 284 D HN 0.497 nan 8.370 nan 0.000 0.430 285 T N -1.452 112.968 114.554 -0.223 0.000 2.812 285 T HA -0.104 4.246 4.350 -0.001 0.000 0.264 285 T C 0.683 175.048 174.700 -0.558 0.000 1.042 285 T CA 1.136 62.932 62.100 -0.506 0.000 1.140 285 T CB 0.031 68.380 68.868 -0.866 0.000 0.870 285 T HN 0.300 nan 8.240 nan 0.000 0.445 286 Y N 1.143 121.459 120.300 0.025 0.000 2.485 286 Y HA 0.485 5.035 4.550 -0.001 0.000 0.345 286 Y C 0.549 176.476 175.900 0.046 0.000 0.998 286 Y CA -2.013 56.106 58.100 0.031 0.000 1.059 286 Y CB 0.847 39.325 38.460 0.031 0.000 1.234 286 Y HN -0.097 nan 8.280 nan 0.000 0.461 287 T N -1.473 113.200 114.554 0.197 0.000 2.910 287 T HA 0.184 4.534 4.350 -0.001 0.000 0.293 287 T C 1.178 175.950 174.700 0.120 0.000 1.015 287 T CA -0.858 61.319 62.100 0.128 0.000 1.094 287 T CB 1.392 70.314 68.868 0.089 0.000 0.968 287 T HN 0.813 nan 8.240 nan 0.000 0.521 288 K N 0.772 121.232 120.400 0.100 0.000 2.107 288 K HA -0.261 4.058 4.320 -0.001 0.000 0.211 288 K C 2.040 178.670 176.600 0.050 0.000 1.049 288 K CA 1.881 58.217 56.287 0.082 0.000 0.927 288 K CB -0.239 32.303 32.500 0.071 0.000 0.714 288 K HN 0.592 nan 8.250 nan 0.000 0.452 289 K N 1.212 121.638 120.400 0.043 0.000 2.063 289 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 289 K C 2.042 178.650 176.600 0.013 0.000 1.048 289 K CA 1.668 57.967 56.287 0.021 0.000 0.928 289 K CB -0.108 32.406 32.500 0.023 0.000 0.713 289 K HN 0.290 nan 8.250 nan 0.000 0.442 290 Q N -0.627 119.194 119.800 0.034 0.000 2.167 290 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 290 Q C 1.965 177.947 176.000 -0.031 0.000 0.970 290 Q CA 1.383 57.195 55.803 0.015 0.000 0.855 290 Q CB 0.110 28.885 28.738 0.061 0.000 0.911 290 Q HN 0.119 nan 8.270 nan 0.000 0.438 291 V N 0.597 120.506 119.914 -0.008 0.000 2.307 291 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 291 V C 2.052 178.106 176.094 -0.066 0.000 1.045 291 V CA 1.140 63.414 62.300 -0.044 0.000 1.024 291 V CB -0.415 31.419 31.823 0.018 0.000 0.651 291 V HN 0.281 nan 8.190 nan 0.000 0.449 292 L N -0.198 120.999 121.223 -0.043 0.000 2.131 292 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 292 L C 2.525 179.354 176.870 -0.069 0.000 1.092 292 L CA 1.709 56.513 54.840 -0.060 0.000 0.759 292 L CB -1.133 40.893 42.059 -0.055 0.000 0.903 292 L HN 0.260 nan 8.230 nan 0.000 0.435 293 R N -1.864 118.605 120.500 -0.052 0.000 2.090 293 R HA -0.124 4.215 4.340 -0.001 0.000 0.228 293 R C 2.116 178.411 176.300 -0.008 0.000 1.110 293 R CA 1.150 57.235 56.100 -0.025 0.000 0.973 293 R CB -0.267 30.025 30.300 -0.014 0.000 0.869 293 R HN 0.211 nan 8.270 nan 0.000 0.440 294 M N 1.423 120.985 119.600 -0.064 0.000 2.117 294 M HA -0.164 4.316 4.480 -0.001 0.000 0.262 294 M C 1.937 178.162 176.300 -0.125 0.000 1.065 294 M CA 1.693 56.923 55.300 -0.116 0.000 1.114 294 M CB -0.324 32.154 32.600 -0.203 0.000 1.361 294 M HN 0.060 nan 8.290 nan 0.000 0.408 295 E N -1.204 118.928 120.200 -0.112 0.000 2.065 295 E HA -0.337 4.012 4.350 -0.001 0.000 0.201 295 E C 2.030 178.593 176.600 -0.063 0.000 1.016 295 E CA 2.067 58.398 56.400 -0.115 0.000 0.818 295 E CB -0.337 29.309 29.700 -0.089 0.000 0.749 295 E HN 0.651 nan 8.360 nan 0.000 0.453 296 H N -0.131 118.865 119.070 -0.125 0.000 2.352 296 H HA -0.144 4.412 4.556 -0.001 0.000 0.299 296 H C 1.915 177.186 175.328 -0.095 0.000 1.097 296 H CA 1.606 57.594 56.048 -0.100 0.000 1.311 296 H CB -0.341 29.398 29.762 -0.038 0.000 1.377 296 H HN 0.205 nan 8.280 nan 0.000 0.504 297 L N -0.210 121.037 121.223 0.040 0.000 2.017 297 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 297 L C 2.339 179.246 176.870 0.062 0.000 1.073 297 L CA 1.279 56.152 54.840 0.054 0.000 0.745 297 L CB -0.865 41.258 42.059 0.106 0.000 0.894 297 L HN 0.138 nan 8.230 nan 0.000 0.432 298 V N -0.365 119.527 119.914 -0.035 0.000 2.332 298 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 298 V C 2.618 178.604 176.094 -0.180 0.000 1.055 298 V CA 1.977 64.240 62.300 -0.062 0.000 1.038 298 V CB -0.552 31.104 31.823 -0.277 0.000 0.651 298 V HN 0.437 nan 8.190 nan 0.000 0.450 299 L N -0.329 120.682 121.223 -0.354 0.000 2.017 299 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 299 L C 2.726 179.301 176.870 -0.492 0.000 1.073 299 L CA 1.712 56.133 54.840 -0.698 0.000 0.745 299 L CB -0.677 40.705 42.059 -1.129 0.000 0.894 299 L HN 0.283 nan 8.230 nan 0.000 0.432 300 K N 0.485 120.722 120.400 -0.273 0.000 2.020 300 K HA -0.197 4.123 4.320 -0.001 0.000 0.212 300 K C 1.932 178.499 176.600 -0.056 0.000 1.050 300 K CA 2.038 58.269 56.287 -0.095 0.000 0.929 300 K CB -0.354 32.106 32.500 -0.065 0.000 0.714 300 K HN 0.163 nan 8.250 nan 0.000 0.443 301 V N 1.852 121.743 119.914 -0.038 0.000 2.490 301 V HA -0.216 3.904 4.120 -0.001 0.000 0.250 301 V C 2.328 178.389 176.094 -0.054 0.000 1.061 301 V CA 1.384 63.658 62.300 -0.043 0.000 1.064 301 V CB -0.293 31.515 31.823 -0.025 0.000 0.670 301 V HN 0.293 nan 8.190 nan 0.000 0.461 302 L N -0.267 120.910 121.223 -0.076 0.000 2.529 302 L HA 0.325 4.664 4.340 -0.001 0.000 0.223 302 L C 1.529 178.364 176.870 -0.058 0.000 1.113 302 L CA 0.694 55.477 54.840 -0.095 0.000 0.861 302 L CB -0.580 41.367 42.059 -0.188 0.000 1.012 302 L HN 0.434 nan 8.230 nan 0.000 0.461 303 A N 0.119 122.930 122.820 -0.016 0.000 2.822 303 A HA -0.279 4.040 4.320 -0.001 0.000 0.287 303 A C 0.620 178.355 177.584 0.253 0.000 1.479 303 A CA 0.685 52.797 52.037 0.125 0.000 0.779 303 A CB -2.600 16.440 19.000 0.066 0.000 1.022 303 A HN 0.518 nan 8.150 nan 0.000 0.532 304 F N -2.136 117.749 119.950 -0.108 0.000 3.093 304 F HA -0.209 4.318 4.527 -0.001 0.000 0.287 304 F C 0.200 175.930 175.800 -0.116 0.000 0.882 304 F CA 1.219 59.150 58.000 -0.114 0.000 1.063 304 F CB -1.234 37.724 39.000 -0.070 0.000 1.097 304 F HN 0.516 nan 8.300 nan 0.000 0.604 305 D N 1.796 122.183 120.400 -0.022 0.000 2.524 305 D HA 0.325 4.965 4.640 -0.001 0.000 0.222 305 D C 1.142 177.343 176.300 -0.164 0.000 1.142 305 D CA -0.114 53.858 54.000 -0.046 0.000 0.973 305 D CB 0.381 41.168 40.800 -0.022 0.000 1.025 305 D HN 0.346 nan 8.370 nan 0.000 0.519 306 L N 0.103 121.182 121.223 -0.241 0.000 2.554 306 L HA 0.211 4.551 4.340 -0.001 0.000 0.225 306 L C 1.368 177.901 176.870 -0.563 0.000 1.104 306 L CA 0.058 54.612 54.840 -0.478 0.000 0.866 306 L CB 0.260 41.976 42.059 -0.571 0.000 1.047 306 L HN 0.140 nan 8.230 nan 0.000 0.468 307 A N 1.334 123.919 122.820 -0.391 0.000 3.135 307 A HA 0.566 4.886 4.320 -0.001 0.000 0.253 307 A C 0.733 178.278 177.584 -0.065 0.000 1.638 307 A CA -0.207 51.678 52.037 -0.254 0.000 1.295 307 A CB -0.650 18.419 19.000 0.114 0.000 1.106 307 A HN 0.205 nan 8.150 nan 0.000 0.648 308 A N 1.756 124.545 122.820 -0.053 0.000 2.363 308 A HA 0.641 4.961 4.320 -0.001 0.000 0.270 308 A C -2.520 175.075 177.584 0.019 0.000 1.121 308 A CA -1.443 50.600 52.037 0.010 0.000 0.800 308 A CB -0.026 19.014 19.000 0.065 0.000 1.052 308 A HN 0.419 nan 8.150 nan 0.000 0.493 309 P HA 0.286 nan 4.420 nan 0.000 0.271 309 P C 0.041 177.399 177.300 0.097 0.000 1.218 309 P CA 0.162 63.292 63.100 0.050 0.000 0.780 309 P CB 0.918 32.682 31.700 0.107 0.000 0.901 310 T N -1.446 113.155 114.554 0.078 0.000 2.930 310 T HA 0.431 4.781 4.350 -0.001 0.000 0.290 310 T C 1.479 176.242 174.700 0.105 0.000 1.052 310 T CA -0.910 61.227 62.100 0.062 0.000 1.017 310 T CB 0.759 69.616 68.868 -0.017 0.000 1.137 310 T HN 0.341 nan 8.240 nan 0.000 0.511 311 I N -0.324 120.255 120.570 0.014 0.000 2.264 311 I HA -0.166 4.004 4.170 -0.001 0.000 0.248 311 I C 1.997 178.062 176.117 -0.087 0.000 1.111 311 I CA 1.675 62.982 61.300 0.012 0.000 1.382 311 I CB -1.065 36.911 38.000 -0.040 0.000 1.060 311 I HN 0.462 nan 8.210 nan 0.000 0.418 312 N N 1.511 120.028 118.700 -0.305 0.000 2.061 312 N HA -0.226 4.513 4.740 -0.001 0.000 0.193 312 N C 1.945 177.348 175.510 -0.179 0.000 1.030 312 N CA 1.792 54.698 53.050 -0.241 0.000 0.856 312 N CB -0.373 37.959 38.487 -0.258 0.000 1.023 312 N HN 0.571 nan 8.380 nan 0.000 0.424 313 Q N -1.562 118.136 119.800 -0.170 0.000 2.291 313 Q HA -0.030 4.310 4.340 -0.001 0.000 0.205 313 Q C 1.217 176.953 176.000 -0.440 0.000 0.970 313 Q CA 0.793 56.440 55.803 -0.259 0.000 0.876 313 Q CB -0.035 28.540 28.738 -0.271 0.000 0.935 313 Q HN 0.402 nan 8.270 nan 0.000 0.455 314 F N -0.155 119.597 119.950 -0.329 0.000 2.262 314 F HA -0.032 4.494 4.527 -0.001 0.000 0.292 314 F C 1.914 177.134 175.800 -0.967 0.000 1.081 314 F CA 0.515 58.145 58.000 -0.618 0.000 1.355 314 F CB -0.177 38.541 39.000 -0.470 0.000 1.069 314 F HN -0.036 nan 8.300 nan 0.000 0.506 315 L N -0.345 120.609 121.223 -0.448 0.000 1.990 315 L HA -0.288 4.052 4.340 -0.001 0.000 0.213 315 L C 2.402 178.569 176.870 -1.171 0.000 1.072 315 L CA 1.934 56.375 54.840 -0.665 0.000 0.755 315 L CB -1.175 40.637 42.059 -0.412 0.000 0.889 315 L HN 0.181 nan 8.230 nan 0.000 0.432 316 T N -1.015 113.134 114.554 -0.674 0.000 2.665 316 T HA -0.301 4.049 4.350 -0.001 0.000 0.268 316 T C 1.851 176.365 174.700 -0.309 0.000 1.035 316 T CA 1.569 63.451 62.100 -0.362 0.000 1.151 316 T CB -0.287 68.510 68.868 -0.119 0.000 0.862 316 T HN 0.394 nan 8.240 nan 0.000 0.438 317 Q N -0.455 119.132 119.800 -0.355 0.000 2.084 317 Q HA -0.119 4.220 4.340 -0.001 0.000 0.202 317 Q C 2.176 178.073 176.000 -0.172 0.000 0.978 317 Q CA 1.375 57.027 55.803 -0.253 0.000 0.844 317 Q CB -0.269 28.294 28.738 -0.292 0.000 0.898 317 Q HN 0.591 nan 8.270 nan 0.000 0.426 318 Y N -0.917 119.165 120.300 -0.364 0.000 2.352 318 Y HA -0.159 4.391 4.550 -0.001 0.000 0.292 318 Y C 1.862 177.440 175.900 -0.538 0.000 1.136 318 Y CA 0.319 58.096 58.100 -0.538 0.000 1.227 318 Y CB -0.470 37.540 38.460 -0.751 0.000 0.991 318 Y HN 0.110 nan 8.280 nan 0.000 0.545 319 F N -0.444 119.379 119.950 -0.211 0.000 2.269 319 F HA -0.129 4.398 4.527 -0.000 0.000 0.301 319 F C 1.931 177.723 175.800 -0.013 0.000 1.082 319 F CA 0.528 58.461 58.000 -0.113 0.000 1.360 319 F CB -1.265 37.729 39.000 -0.010 0.000 1.041 319 F HN 0.027 nan 8.300 nan 0.000 0.512 320 L N -1.162 120.154 121.223 0.155 0.000 2.551 320 L HA -0.112 4.227 4.340 -0.001 0.000 0.228 320 L C 1.988 178.822 176.870 -0.059 0.000 1.153 320 L CA 0.721 55.582 54.840 0.034 0.000 0.851 320 L CB -0.735 41.289 42.059 -0.059 0.000 0.959 320 L HN 0.274 nan 8.230 nan 0.000 0.451 321 H N -0.363 118.698 119.070 -0.016 0.000 2.562 321 H HA 0.129 4.685 4.556 -0.001 0.000 0.267 321 H C 0.606 175.971 175.328 0.061 0.000 0.959 321 H CA -0.146 55.890 56.048 -0.020 0.000 1.204 321 H CB 0.453 30.162 29.762 -0.089 0.000 1.430 321 H HN 0.439 nan 8.280 nan 0.000 0.545 322 Q N 1.431 121.375 119.800 0.240 0.000 2.333 322 Q HA -0.046 4.294 4.340 -0.001 0.000 0.299 322 Q C -0.254 175.821 176.000 0.124 0.000 1.067 322 Q CA 0.830 56.778 55.803 0.242 0.000 0.943 322 Q CB 0.491 29.375 28.738 0.244 0.000 1.233 322 Q HN 0.180 nan 8.270 nan 0.000 0.401 323 Q N 2.637 122.498 119.800 0.103 0.000 2.786 323 Q HA 0.308 4.648 4.340 -0.001 0.000 0.240 323 Q C -2.434 173.592 176.000 0.044 0.000 0.928 323 Q CA -1.188 54.649 55.803 0.057 0.000 0.721 323 Q CB 1.108 29.872 28.738 0.043 0.000 1.318 323 Q HN 0.389 nan 8.270 nan 0.000 0.474 324 P HA 0.585 nan 4.420 nan 0.000 0.286 324 P C -1.117 176.209 177.300 0.043 0.000 1.292 324 P CA -0.853 62.267 63.100 0.034 0.000 0.842 324 P CB 0.949 32.661 31.700 0.020 0.000 1.207 325 A N 1.660 124.502 122.820 0.036 0.000 2.505 325 A HA 0.143 4.463 4.320 -0.001 0.000 0.271 325 A C 0.427 178.006 177.584 -0.007 0.000 1.112 325 A CA -0.051 52.002 52.037 0.028 0.000 0.781 325 A CB -1.164 17.847 19.000 0.018 0.000 1.059 325 A HN 0.565 nan 8.150 nan 0.000 0.508 326 N N 2.223 120.910 118.700 -0.021 0.000 2.392 326 N HA 0.208 4.948 4.740 -0.001 0.000 0.283 326 N C 0.591 176.015 175.510 -0.143 0.000 1.003 326 N CA -0.248 52.766 53.050 -0.060 0.000 0.892 326 N CB 1.583 40.048 38.487 -0.037 0.000 1.193 326 N HN 0.653 nan 8.380 nan 0.000 0.487 327 C N 2.436 121.607 119.300 -0.215 0.000 2.791 327 C HA 0.347 4.807 4.460 -0.001 0.000 0.270 327 C C 1.887 176.525 174.990 -0.586 0.000 1.257 327 C CA -0.442 58.343 59.018 -0.389 0.000 1.699 327 C CB -0.809 26.716 27.740 -0.359 0.000 1.904 327 C HN 0.677 nan 8.230 nan 0.000 0.603 328 K N 1.568 121.737 120.400 -0.385 0.000 2.103 328 K HA 0.015 4.335 4.320 -0.001 0.000 0.204 328 K C 2.039 178.582 176.600 -0.095 0.000 1.052 328 K CA 1.084 57.247 56.287 -0.206 0.000 0.945 328 K CB -0.092 32.361 32.500 -0.077 0.000 0.722 328 K HN 0.395 nan 8.250 nan 0.000 0.443 329 V N 1.728 121.589 119.914 -0.089 0.000 2.343 329 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 329 V C 1.939 178.030 176.094 -0.005 0.000 1.051 329 V CA 1.784 64.071 62.300 -0.022 0.000 1.036 329 V CB -0.338 31.483 31.823 -0.003 0.000 0.654 329 V HN 0.338 nan 8.190 nan 0.000 0.451 330 E N 0.135 120.215 120.200 -0.201 0.000 2.051 330 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 330 E C 2.368 178.958 176.600 -0.018 0.000 0.991 330 E CA 1.701 57.828 56.400 -0.456 0.000 0.799 330 E CB -0.219 29.038 29.700 -0.737 0.000 0.748 330 E HN 0.523 nan 8.360 nan 0.000 0.449 331 S N 0.870 116.602 115.700 0.053 0.000 2.428 331 S HA -0.080 4.389 4.470 -0.001 0.000 0.230 331 S C 1.829 176.609 174.600 0.300 0.000 1.014 331 S CA 0.297 58.684 58.200 0.312 0.000 0.957 331 S CB -0.042 63.395 63.200 0.394 0.000 0.784 331 S HN 0.099 nan 8.310 nan 0.000 0.499 332 L N 2.266 123.586 121.223 0.162 0.000 2.005 332 L HA 0.110 4.450 4.340 -0.001 0.000 0.207 332 L C 2.419 179.358 176.870 0.114 0.000 1.072 332 L CA 1.801 56.712 54.840 0.119 0.000 0.744 332 L CB -1.158 40.945 42.059 0.074 0.000 0.895 332 L HN 0.238 nan 8.230 nan 0.000 0.433 333 A N -0.620 122.315 122.820 0.192 0.000 1.948 333 A HA -0.250 4.070 4.320 -0.001 0.000 0.220 333 A C 2.233 179.928 177.584 0.185 0.000 1.177 333 A CA 2.193 54.377 52.037 0.246 0.000 0.636 333 A CB -0.557 18.763 19.000 0.535 0.000 0.815 333 A HN 0.518 nan 8.150 nan 0.000 0.449 334 M N -1.830 117.922 119.600 0.253 0.000 2.086 334 M HA -0.104 4.376 4.480 -0.001 0.000 0.261 334 M C 2.233 178.486 176.300 -0.078 0.000 1.067 334 M CA 1.588 57.026 55.300 0.229 0.000 1.116 334 M CB -1.197 31.674 32.600 0.452 0.000 1.348 334 M HN 0.573 nan 8.290 nan 0.000 0.407 335 F N 1.749 121.289 119.950 -0.683 0.000 2.095 335 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 335 F C 2.033 177.496 175.800 -0.561 0.000 1.104 335 F CA 1.645 58.910 58.000 -1.225 0.000 1.232 335 F CB -0.596 37.710 39.000 -1.157 0.000 0.987 335 F HN -0.006 nan 8.300 nan 0.000 0.475 336 L N -0.078 120.791 121.223 -0.590 0.000 2.027 336 L HA -0.093 4.247 4.340 -0.001 0.000 0.206 336 L C 2.866 179.485 176.870 -0.418 0.000 1.074 336 L CA 1.332 55.804 54.840 -0.613 0.000 0.745 336 L CB -1.711 40.118 42.059 -0.383 0.000 0.898 336 L HN 0.354 nan 8.230 nan 0.000 0.433 337 G N -0.461 108.210 108.800 -0.215 0.000 2.440 337 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.218 337 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.218 337 G C 1.460 176.318 174.900 -0.071 0.000 1.154 337 G CA 0.848 45.885 45.100 -0.105 0.000 0.767 337 G HN 0.373 nan 8.290 nan 0.000 0.552 338 E N -0.203 119.943 120.200 -0.090 0.000 2.077 338 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 338 E C 2.583 179.025 176.600 -0.264 0.000 0.989 338 E CA 0.556 56.880 56.400 -0.126 0.000 0.800 338 E CB -0.197 29.447 29.700 -0.094 0.000 0.746 338 E HN 0.440 nan 8.360 nan 0.000 0.452 339 L N 0.579 121.543 121.223 -0.432 0.000 2.043 339 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 339 L C 2.638 179.292 176.870 -0.360 0.000 1.075 339 L CA 1.548 56.123 54.840 -0.440 0.000 0.752 339 L CB -0.609 41.091 42.059 -0.598 0.000 0.891 339 L HN 0.266 nan 8.230 nan 0.000 0.432 340 S N -0.205 115.201 115.700 -0.490 0.000 2.469 340 S HA -0.139 4.331 4.470 -0.001 0.000 0.238 340 S C 1.800 176.242 174.600 -0.264 0.000 0.998 340 S CA 0.814 58.574 58.200 -0.734 0.000 0.957 340 S CB -0.596 61.963 63.200 -1.069 0.000 0.764 340 S HN 0.430 nan 8.310 nan 0.000 0.514 341 L N 0.317 121.440 121.223 -0.166 0.000 2.465 341 L HA 0.097 4.437 4.340 -0.001 0.000 0.224 341 L C 2.090 178.950 176.870 -0.016 0.000 1.145 341 L CA 0.350 55.150 54.840 -0.066 0.000 0.834 341 L CB -0.376 41.606 42.059 -0.128 0.000 0.944 341 L HN 0.340 nan 8.230 nan 0.000 0.451 342 I N -0.782 119.769 120.570 -0.032 0.000 2.584 342 I HA -0.036 4.134 4.170 -0.001 0.000 0.255 342 I C 0.267 176.452 176.117 0.114 0.000 1.145 342 I CA 0.990 62.296 61.300 0.011 0.000 1.462 342 I CB -0.274 37.666 38.000 -0.100 0.000 1.102 342 I HN 0.152 nan 8.210 nan 0.000 0.433 343 D N 1.232 121.742 120.400 0.183 0.000 2.460 343 D HA 0.354 4.994 4.640 -0.001 0.000 0.232 343 D C 1.054 177.497 176.300 0.239 0.000 1.079 343 D CA -0.020 54.128 54.000 0.246 0.000 0.864 343 D CB 2.148 43.152 40.800 0.339 0.000 1.048 343 D HN -0.027 nan 8.370 nan 0.000 0.523 344 A N 2.560 125.453 122.820 0.121 0.000 1.902 344 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 344 A C 1.003 178.590 177.584 0.005 0.000 1.181 344 A CA 1.158 53.231 52.037 0.060 0.000 0.623 344 A CB -0.066 18.910 19.000 -0.040 0.000 0.818 344 A HN 0.440 nan 8.150 nan 0.000 0.443 345 D N -1.062 119.319 120.400 -0.031 0.000 2.317 345 D HA 0.410 5.049 4.640 -0.001 0.000 0.234 345 D C -1.931 174.294 176.300 -0.126 0.000 1.112 345 D CA -2.022 51.923 54.000 -0.092 0.000 0.840 345 D CB 1.396 42.141 40.800 -0.091 0.000 1.078 345 D HN 0.085 nan 8.370 nan 0.000 0.486 346 P HA 0.060 nan 4.420 nan 0.000 0.272 346 P C 0.570 177.723 177.300 -0.245 0.000 1.276 346 P CA 0.069 62.990 63.100 -0.298 0.000 0.871 346 P CB 0.124 31.644 31.700 -0.300 0.000 1.313 347 Y N -0.280 120.093 120.300 0.122 0.000 2.569 347 Y HA -0.074 4.475 4.550 -0.001 0.000 0.293 347 Y C 2.041 178.006 175.900 0.108 0.000 1.144 347 Y CA 0.395 58.629 58.100 0.225 0.000 1.321 347 Y CB -1.137 37.419 38.460 0.159 0.000 0.982 347 Y HN -0.126 nan 8.280 nan 0.000 0.558 348 L N 0.929 122.216 121.223 0.106 0.000 2.191 348 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 348 L C 2.220 179.064 176.870 -0.043 0.000 1.103 348 L CA 1.635 56.506 54.840 0.052 0.000 0.769 348 L CB -0.707 41.361 42.059 0.015 0.000 0.908 348 L HN 0.308 nan 8.230 nan 0.000 0.438 349 K N -2.365 117.905 120.400 -0.217 0.000 2.444 349 K HA -0.042 4.278 4.320 -0.001 0.000 0.193 349 K C -0.599 175.721 176.600 -0.467 0.000 1.024 349 K CA 0.067 56.131 56.287 -0.372 0.000 1.077 349 K CB -0.025 32.180 32.500 -0.492 0.000 0.833 349 K HN 0.080 nan 8.250 nan 0.000 0.517 350 Y N 1.151 121.453 120.300 0.003 0.000 2.409 350 Y HA 0.383 4.933 4.550 -0.000 0.000 0.339 350 Y C 0.197 176.094 175.900 -0.004 0.000 1.033 350 Y CA -1.316 56.778 58.100 -0.010 0.000 1.094 350 Y CB 1.386 39.862 38.460 0.026 0.000 1.210 350 Y HN -0.178 nan 8.280 nan 0.000 0.456 351 L N 4.722 126.018 121.223 0.122 0.000 2.418 351 L HA 0.248 4.587 4.340 -0.001 0.000 0.265 351 L C -1.435 175.437 176.870 0.002 0.000 1.143 351 L CA -1.678 53.187 54.840 0.041 0.000 0.809 351 L CB 0.978 43.036 42.059 -0.003 0.000 1.124 351 L HN 0.451 nan 8.230 nan 0.000 0.456 352 P HA -0.221 nan 4.420 nan 0.000 0.216 352 P C 1.548 178.700 177.300 -0.247 0.000 1.154 352 P CA 1.623 64.701 63.100 -0.037 0.000 0.865 352 P CB 0.126 31.880 31.700 0.090 0.000 0.789 353 S N -1.616 113.709 115.700 -0.624 0.000 2.382 353 S HA -0.113 4.356 4.470 -0.001 0.000 0.228 353 S C 1.939 176.499 174.600 -0.068 0.000 1.027 353 S CA 1.473 59.189 58.200 -0.805 0.000 0.991 353 S CB -1.645 61.043 63.200 -0.853 0.000 0.823 353 S HN -0.023 nan 8.310 nan 0.000 0.469 354 V N 2.252 122.076 119.914 -0.151 0.000 2.302 354 V HA -0.031 4.089 4.120 -0.001 0.000 0.243 354 V C 2.491 178.457 176.094 -0.213 0.000 1.036 354 V CA 1.564 63.678 62.300 -0.309 0.000 1.020 354 V CB -0.809 30.805 31.823 -0.349 0.000 0.657 354 V HN 0.441 nan 8.190 nan 0.000 0.453 355 I N 0.904 121.399 120.570 -0.125 0.000 2.194 355 I HA -0.316 3.854 4.170 -0.001 0.000 0.246 355 I C 2.665 178.763 176.117 -0.031 0.000 1.093 355 I CA 1.774 63.014 61.300 -0.101 0.000 1.355 355 I CB -0.591 37.382 38.000 -0.046 0.000 1.046 355 I HN 0.319 nan 8.210 nan 0.000 0.413 356 A N 0.553 123.408 122.820 0.058 0.000 1.930 356 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 356 A C 2.538 180.337 177.584 0.358 0.000 1.175 356 A CA 1.689 53.860 52.037 0.223 0.000 0.627 356 A CB -0.711 18.456 19.000 0.278 0.000 0.815 356 A HN 0.446 nan 8.150 nan 0.000 0.443 357 A N -0.182 122.770 122.820 0.221 0.000 1.933 357 A HA 0.191 4.511 4.320 -0.001 0.000 0.218 357 A C 2.463 180.006 177.584 -0.067 0.000 1.175 357 A CA 1.987 53.988 52.037 -0.059 0.000 0.628 357 A CB -0.854 17.889 19.000 -0.428 0.000 0.814 357 A HN 0.951 nan 8.150 nan 0.000 0.444 358 A N -0.189 122.567 122.820 -0.107 0.000 1.872 358 A HA 0.267 4.587 4.320 -0.001 0.000 0.214 358 A C 2.523 180.153 177.584 0.077 0.000 1.187 358 A CA 1.806 53.801 52.037 -0.069 0.000 0.614 358 A CB -1.101 17.805 19.000 -0.157 0.000 0.826 358 A HN 1.032 nan 8.150 nan 0.000 0.442 359 A N -0.944 121.922 122.820 0.077 0.000 1.917 359 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 359 A C 2.063 179.786 177.584 0.233 0.000 1.182 359 A CA 1.859 53.954 52.037 0.097 0.000 0.633 359 A CB -0.777 18.262 19.000 0.064 0.000 0.819 359 A HN 0.722 nan 8.150 nan 0.000 0.448 360 F N 0.114 120.187 119.950 0.205 0.000 2.113 360 F HA -0.144 4.383 4.527 -0.001 0.000 0.297 360 F C 2.179 178.146 175.800 0.278 0.000 1.103 360 F CA 2.147 60.326 58.000 0.298 0.000 1.248 360 F CB -0.772 38.450 39.000 0.371 0.000 0.999 360 F HN 0.511 nan 8.300 nan 0.000 0.475 361 H N -0.411 118.699 119.070 0.067 0.000 2.353 361 H HA -0.157 4.399 4.556 -0.001 0.000 0.300 361 H C 2.046 177.365 175.328 -0.015 0.000 1.090 361 H CA 2.208 58.237 56.048 -0.032 0.000 1.327 361 H CB -0.466 29.329 29.762 0.054 0.000 1.383 361 H HN 0.306 nan 8.280 nan 0.000 0.508 362 L N 0.287 121.535 121.223 0.041 0.000 2.141 362 L HA 0.071 4.411 4.340 -0.001 0.000 0.209 362 L C 2.356 179.259 176.870 0.055 0.000 1.094 362 L CA 1.739 56.624 54.840 0.075 0.000 0.763 362 L CB -1.203 40.947 42.059 0.153 0.000 0.908 362 L HN 0.435 nan 8.230 nan 0.000 0.437 363 A N -0.908 121.916 122.820 0.007 0.000 1.897 363 A HA -0.140 4.179 4.320 -0.001 0.000 0.215 363 A C 2.047 179.594 177.584 -0.063 0.000 1.181 363 A CA 1.470 53.513 52.037 0.010 0.000 0.620 363 A CB -0.842 18.205 19.000 0.077 0.000 0.821 363 A HN 0.369 nan 8.150 nan 0.000 0.443 364 L N -1.736 119.354 121.223 -0.221 0.000 2.622 364 L HA 0.070 4.410 4.340 -0.001 0.000 0.233 364 L C 1.493 178.284 176.870 -0.132 0.000 1.156 364 L CA 1.072 55.754 54.840 -0.264 0.000 0.866 364 L CB -0.588 41.136 42.059 -0.558 0.000 0.980 364 L HN 0.539 nan 8.230 nan 0.000 0.448 365 Y N -1.963 118.182 120.300 -0.257 0.000 2.607 365 Y HA 0.049 4.598 4.550 -0.001 0.000 0.276 365 Y C 2.243 178.103 175.900 -0.065 0.000 1.117 365 Y CA 1.036 59.019 58.100 -0.194 0.000 1.273 365 Y CB 0.035 38.329 38.460 -0.276 0.000 1.282 365 Y HN 0.064 nan 8.280 nan 0.000 0.514 366 T N -0.253 114.305 114.554 0.007 0.000 2.821 366 T HA -0.099 4.251 4.350 -0.001 0.000 0.267 366 T C 1.851 176.525 174.700 -0.044 0.000 1.046 366 T CA 1.874 63.978 62.100 0.006 0.000 1.139 366 T CB -0.462 68.517 68.868 0.184 0.000 0.871 366 T HN 0.146 nan 8.240 nan 0.000 0.454 367 V N 1.542 121.435 119.914 -0.036 0.000 2.500 367 V HA -0.030 4.090 4.120 -0.001 0.000 0.243 367 V C 2.797 178.853 176.094 -0.063 0.000 1.039 367 V CA 1.746 64.024 62.300 -0.036 0.000 1.053 367 V CB -0.783 31.026 31.823 -0.023 0.000 0.695 367 V HN 0.680 nan 8.190 nan 0.000 0.463 368 T N -3.236 111.270 114.554 -0.079 0.000 3.111 368 T HA 0.410 4.760 4.350 -0.001 0.000 0.236 368 T C 1.629 176.267 174.700 -0.102 0.000 0.984 368 T CA 1.270 63.328 62.100 -0.070 0.000 1.195 368 T CB 0.741 69.583 68.868 -0.043 0.000 0.929 368 T HN 1.036 nan 8.240 nan 0.000 0.431 369 G N 1.187 109.903 108.800 -0.139 0.000 2.184 369 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.206 369 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.206 369 G C -0.039 174.911 174.900 0.084 0.000 0.995 369 G CA 0.033 45.036 45.100 -0.162 0.000 0.651 369 G HN 0.744 nan 8.290 nan 0.000 0.511 370 Q N 0.258 120.098 119.800 0.067 0.000 2.414 370 Q HA 0.713 5.052 4.340 -0.001 0.000 0.206 370 Q C 0.381 176.456 176.000 0.125 0.000 1.058 370 Q CA 0.288 56.142 55.803 0.086 0.000 1.025 370 Q CB 0.747 29.502 28.738 0.028 0.000 1.196 370 Q HN 0.305 nan 8.270 nan 0.000 0.586 371 S N -0.950 114.822 115.700 0.119 0.000 2.823 371 S HA 0.314 4.784 4.470 -0.001 0.000 0.316 371 S C -1.380 173.394 174.600 0.290 0.000 1.116 371 S CA -0.869 57.465 58.200 0.223 0.000 0.911 371 S CB 0.640 64.003 63.200 0.271 0.000 1.276 371 S HN 0.644 nan 8.310 nan 0.000 0.565 372 W N 5.656 127.162 121.300 0.343 0.000 2.655 372 W HA 0.185 4.845 4.660 -0.001 0.000 0.333 372 W C -2.674 173.911 176.519 0.110 0.000 1.382 372 W CA -1.484 55.980 57.345 0.198 0.000 1.398 372 W CB -0.266 29.240 29.460 0.077 0.000 1.481 372 W HN 0.336 nan 8.180 nan 0.000 0.526 373 P HA -0.092 nan 4.420 nan 0.000 0.269 373 P C 0.522 177.611 177.300 -0.353 0.000 1.215 373 P CA 0.358 63.324 63.100 -0.224 0.000 0.780 373 P CB 1.061 32.681 31.700 -0.134 0.000 0.898 374 E N 2.467 122.579 120.200 -0.147 0.000 2.058 374 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 374 E C 1.887 178.404 176.600 -0.137 0.000 0.997 374 E CA 2.367 58.705 56.400 -0.102 0.000 0.801 374 E CB -0.961 28.722 29.700 -0.028 0.000 0.746 374 E HN 0.488 nan 8.360 nan 0.000 0.450 375 S N -0.124 115.513 115.700 -0.105 0.000 2.407 375 S HA -0.202 4.268 4.470 -0.001 0.000 0.235 375 S C 2.115 176.602 174.600 -0.189 0.000 1.036 375 S CA 1.470 59.648 58.200 -0.036 0.000 1.013 375 S CB -0.615 62.678 63.200 0.155 0.000 0.820 375 S HN 0.363 nan 8.310 nan 0.000 0.476 376 L N 0.815 121.732 121.223 -0.510 0.000 2.270 376 L HA 0.052 4.392 4.340 -0.001 0.000 0.210 376 L C 2.540 179.217 176.870 -0.323 0.000 1.104 376 L CA 0.412 54.802 54.840 -0.750 0.000 0.804 376 L CB -0.427 40.733 42.059 -1.499 0.000 0.937 376 L HN 0.230 nan 8.230 nan 0.000 0.450 377 V N 0.647 120.447 119.914 -0.190 0.000 2.380 377 V HA -0.326 3.794 4.120 -0.001 0.000 0.251 377 V C 2.398 178.548 176.094 0.093 0.000 1.063 377 V CA 2.281 64.682 62.300 0.167 0.000 1.055 377 V CB -0.753 31.157 31.823 0.145 0.000 0.657 377 V HN 0.686 nan 8.190 nan 0.000 0.455 378 Q N -0.523 119.285 119.800 0.013 0.000 2.396 378 Q HA 0.003 4.342 4.340 -0.001 0.000 0.209 378 Q C 2.144 178.157 176.000 0.021 0.000 0.906 378 Q CA 0.420 56.239 55.803 0.027 0.000 0.927 378 Q CB -0.093 28.660 28.738 0.026 0.000 1.069 378 Q HN 0.520 nan 8.270 nan 0.000 0.523 379 K N 1.509 121.893 120.400 -0.026 0.000 2.007 379 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 379 K C 2.199 178.798 176.600 -0.002 0.000 1.047 379 K CA 2.023 58.282 56.287 -0.047 0.000 0.937 379 K CB 0.060 32.453 32.500 -0.179 0.000 0.718 379 K HN 0.358 nan 8.250 nan 0.000 0.438 380 T N -3.804 110.747 114.554 -0.005 0.000 2.939 380 T HA 0.141 4.491 4.350 -0.001 0.000 0.254 380 T C 1.525 176.102 174.700 -0.205 0.000 1.041 380 T CA 1.190 63.252 62.100 -0.063 0.000 1.142 380 T CB 0.229 68.997 68.868 -0.166 0.000 0.874 380 T HN 0.410 nan 8.240 nan 0.000 0.452 381 G N 0.424 109.201 108.800 -0.039 0.000 2.234 381 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.235 381 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.235 381 G C -0.194 174.794 174.900 0.147 0.000 0.997 381 G CA -0.028 45.089 45.100 0.027 0.000 0.623 381 G HN 0.577 nan 8.290 nan 0.000 0.514 382 Y N 3.251 123.635 120.300 0.139 0.000 2.537 382 Y HA 0.463 5.012 4.550 -0.001 0.000 0.339 382 Y C 1.577 177.494 175.900 0.028 0.000 1.066 382 Y CA -0.430 57.662 58.100 -0.012 0.000 1.357 382 Y CB -0.171 38.148 38.460 -0.235 0.000 1.175 382 Y HN 0.335 nan 8.280 nan 0.000 0.525 383 T N -0.442 114.187 114.554 0.126 0.000 2.788 383 T HA 0.157 4.506 4.350 -0.001 0.000 0.287 383 T C 1.085 175.704 174.700 -0.136 0.000 1.007 383 T CA -0.828 61.311 62.100 0.065 0.000 1.005 383 T CB 0.958 69.847 68.868 0.035 0.000 1.012 383 T HN 0.487 nan 8.240 nan 0.000 0.530 384 L N 0.379 121.547 121.223 -0.091 0.000 2.362 384 L HA 0.098 4.437 4.340 -0.001 0.000 0.219 384 L C 2.498 179.312 176.870 -0.093 0.000 1.134 384 L CA 1.553 56.272 54.840 -0.202 0.000 0.807 384 L CB -1.125 40.878 42.059 -0.094 0.000 0.927 384 L HN 0.967 nan 8.230 nan 0.000 0.447 385 E N -1.175 119.036 120.200 0.018 0.000 2.051 385 E HA -0.194 4.156 4.350 -0.001 0.000 0.189 385 E C 1.937 178.506 176.600 -0.053 0.000 0.979 385 E CA 1.549 58.034 56.400 0.142 0.000 0.803 385 E CB -0.044 29.716 29.700 0.100 0.000 0.761 385 E HN 0.586 nan 8.360 nan 0.000 0.451 386 T N -0.652 113.842 114.554 -0.099 0.000 2.915 386 T HA -0.058 4.292 4.350 -0.001 0.000 0.269 386 T C 1.831 176.386 174.700 -0.242 0.000 1.071 386 T CA 0.769 62.782 62.100 -0.146 0.000 1.132 386 T CB -0.232 68.573 68.868 -0.105 0.000 0.878 386 T HN 0.151 nan 8.240 nan 0.000 0.479 387 L N 0.133 121.165 121.223 -0.319 0.000 2.591 387 L HA 0.305 4.644 4.340 -0.001 0.000 0.228 387 L C 2.678 179.357 176.870 -0.318 0.000 1.133 387 L CA 0.160 54.758 54.840 -0.403 0.000 0.880 387 L CB -0.392 41.333 42.059 -0.557 0.000 1.033 387 L HN 0.226 nan 8.230 nan 0.000 0.450 388 K N 1.322 121.573 120.400 -0.248 0.000 2.032 388 K HA -0.158 4.162 4.320 -0.001 0.000 0.209 388 K C -0.489 176.006 176.600 -0.176 0.000 1.048 388 K CA 1.467 57.626 56.287 -0.214 0.000 0.927 388 K CB -0.624 31.749 32.500 -0.211 0.000 0.712 388 K HN 0.155 nan 8.250 nan 0.000 0.441 389 P HA -0.170 nan 4.420 nan 0.000 0.215 389 P C 1.543 178.774 177.300 -0.115 0.000 1.157 389 P CA 1.110 64.167 63.100 -0.072 0.000 0.868 389 P CB -0.095 31.613 31.700 0.014 0.000 0.788 390 C N -1.131 117.983 119.300 -0.309 0.000 2.435 390 C HA -0.047 4.413 4.460 -0.001 0.000 0.279 390 C C 2.487 177.296 174.990 -0.302 0.000 1.321 390 C CA 0.408 59.041 59.018 -0.640 0.000 1.752 390 C CB -2.083 25.111 27.740 -0.910 0.000 1.959 390 C HN 0.091 nan 8.230 nan 0.000 0.500 391 L N 0.626 121.718 121.223 -0.219 0.000 2.046 391 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 391 L C 2.362 179.225 176.870 -0.011 0.000 1.077 391 L CA 1.860 56.633 54.840 -0.111 0.000 0.747 391 L CB -1.366 40.601 42.059 -0.153 0.000 0.896 391 L HN 0.383 nan 8.230 nan 0.000 0.432 392 L N -0.753 120.449 121.223 -0.034 0.000 2.017 392 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 392 L C 2.261 179.182 176.870 0.086 0.000 1.073 392 L CA 1.298 56.160 54.840 0.036 0.000 0.745 392 L CB -0.610 41.446 42.059 -0.004 0.000 0.894 392 L HN 0.210 nan 8.230 nan 0.000 0.432 393 D N -0.212 120.208 120.400 0.032 0.000 2.097 393 D HA -0.171 4.469 4.640 -0.001 0.000 0.195 393 D C 2.116 178.517 176.300 0.168 0.000 0.989 393 D CA 1.034 55.059 54.000 0.042 0.000 0.827 393 D CB -0.177 40.587 40.800 -0.060 0.000 0.966 393 D HN 0.057 nan 8.370 nan 0.000 0.456 394 L N 0.468 121.807 121.223 0.195 0.000 1.994 394 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 394 L C 2.286 179.288 176.870 0.220 0.000 1.071 394 L CA 1.769 56.732 54.840 0.206 0.000 0.745 394 L CB -0.995 41.115 42.059 0.086 0.000 0.892 394 L HN 0.133 nan 8.230 nan 0.000 0.431 395 H N -1.278 117.872 119.070 0.133 0.000 2.319 395 H HA -0.199 4.357 4.556 -0.001 0.000 0.297 395 H C 2.211 177.626 175.328 0.144 0.000 1.097 395 H CA 2.132 58.279 56.048 0.165 0.000 1.285 395 H CB 0.081 29.904 29.762 0.103 0.000 1.368 395 H HN 0.310 nan 8.280 nan 0.000 0.495 396 Q N -0.351 119.482 119.800 0.055 0.000 2.061 396 Q HA -0.119 4.221 4.340 -0.001 0.000 0.204 396 Q C 2.413 178.431 176.000 0.031 0.000 0.984 396 Q CA 2.083 57.880 55.803 -0.011 0.000 0.846 396 Q CB -0.567 28.198 28.738 0.045 0.000 0.902 396 Q HN 0.589 nan 8.270 nan 0.000 0.421 397 T N 0.656 115.284 114.554 0.123 0.000 2.746 397 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 397 T C 1.576 176.370 174.700 0.156 0.000 1.039 397 T CA 1.262 63.459 62.100 0.162 0.000 1.142 397 T CB -0.491 68.520 68.868 0.237 0.000 0.866 397 T HN 0.257 nan 8.240 nan 0.000 0.444 398 Y N 2.060 122.346 120.300 -0.022 0.000 2.165 398 Y HA -0.068 4.482 4.550 -0.001 0.000 0.286 398 Y C 1.997 177.890 175.900 -0.012 0.000 1.155 398 Y CA 0.712 58.802 58.100 -0.017 0.000 1.164 398 Y CB -0.901 37.564 38.460 0.009 0.000 0.978 398 Y HN 0.175 nan 8.280 nan 0.000 0.513 399 L N -0.441 120.721 121.223 -0.102 0.000 2.093 399 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 399 L C 2.407 179.247 176.870 -0.050 0.000 1.085 399 L CA 1.384 56.108 54.840 -0.193 0.000 0.755 399 L CB -0.437 41.453 42.059 -0.282 0.000 0.904 399 L HN 0.004 nan 8.230 nan 0.000 0.435 400 R N -0.228 120.280 120.500 0.013 0.000 2.313 400 R HA 0.065 4.405 4.340 -0.001 0.000 0.199 400 R C 2.225 178.597 176.300 0.120 0.000 0.958 400 R CA 0.514 56.647 56.100 0.054 0.000 1.047 400 R CB -0.130 30.204 30.300 0.057 0.000 0.955 400 R HN 0.299 nan 8.270 nan 0.000 0.481 401 A N 2.389 125.299 122.820 0.149 0.000 1.908 401 A HA -0.088 4.232 4.320 -0.001 0.000 0.218 401 A C -0.504 177.190 177.584 0.184 0.000 1.181 401 A CA 1.072 53.226 52.037 0.196 0.000 0.627 401 A CB -1.075 18.087 19.000 0.269 0.000 0.818 401 A HN 0.158 nan 8.150 nan 0.000 0.445 402 P HA -0.061 nan 4.420 nan 0.000 0.223 402 P C 0.879 178.241 177.300 0.103 0.000 1.151 402 P CA 1.071 64.239 63.100 0.114 0.000 0.787 402 P CB 0.041 31.787 31.700 0.078 0.000 0.788 403 Q N -2.559 117.300 119.800 0.100 0.000 2.384 403 Q HA 0.022 4.361 4.340 -0.001 0.000 0.207 403 Q C 0.832 176.888 176.000 0.092 0.000 0.904 403 Q CA 0.105 55.953 55.803 0.074 0.000 0.933 403 Q CB -0.504 28.258 28.738 0.038 0.000 1.077 403 Q HN 0.357 nan 8.270 nan 0.000 0.522 404 H N -0.066 119.033 119.070 0.047 0.000 2.897 404 H HA 0.104 4.659 4.556 -0.001 0.000 0.347 404 H C 0.922 176.278 175.328 0.048 0.000 1.068 404 H CA 0.684 56.760 56.048 0.047 0.000 1.426 404 H CB 1.147 30.943 29.762 0.055 0.000 1.410 404 H HN 0.234 nan 8.280 nan 0.000 0.597 405 A N 4.740 127.678 122.820 0.196 0.000 1.908 405 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 405 A C 0.963 178.707 177.584 0.266 0.000 1.181 405 A CA 1.147 53.301 52.037 0.195 0.000 0.627 405 A CB -0.079 18.975 19.000 0.091 0.000 0.818 405 A HN 0.690 nan 8.150 nan 0.000 0.445 406 Q N -0.311 119.741 119.800 0.422 0.000 2.274 406 Q HA 0.431 4.770 4.340 -0.001 0.000 0.256 406 Q C 0.184 176.219 176.000 0.058 0.000 0.927 406 Q CA 0.011 55.904 55.803 0.151 0.000 0.939 406 Q CB 1.418 30.194 28.738 0.064 0.000 1.201 406 Q HN 0.371 nan 8.270 nan 0.000 0.426 407 Q N 0.516 120.363 119.800 0.078 0.000 2.164 407 Q HA 0.197 4.537 4.340 -0.001 0.000 0.226 407 Q C 0.677 176.730 176.000 0.089 0.000 0.813 407 Q CA 0.108 55.962 55.803 0.085 0.000 0.978 407 Q CB 0.947 29.741 28.738 0.095 0.000 1.149 407 Q HN 0.555 nan 8.270 nan 0.000 0.489 408 S N 1.005 116.752 115.700 0.077 0.000 2.382 408 S HA -0.048 4.422 4.470 -0.001 0.000 0.228 408 S C 1.946 176.611 174.600 0.109 0.000 1.027 408 S CA 0.855 59.104 58.200 0.082 0.000 0.991 408 S CB -0.031 63.211 63.200 0.070 0.000 0.823 408 S HN 0.329 nan 8.310 nan 0.000 0.469 409 I N 1.148 121.790 120.570 0.121 0.000 2.226 409 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 409 I C 2.722 179.063 176.117 0.372 0.000 1.100 409 I CA 1.170 62.603 61.300 0.221 0.000 1.374 409 I CB -0.286 37.779 38.000 0.107 0.000 1.057 409 I HN 0.177 nan 8.210 nan 0.000 0.413 410 R N 0.476 121.170 120.500 0.323 0.000 2.081 410 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 410 R C 2.260 178.650 176.300 0.150 0.000 1.131 410 R CA 1.199 57.463 56.100 0.273 0.000 0.960 410 R CB -0.244 30.192 30.300 0.227 0.000 0.856 410 R HN 0.368 nan 8.270 nan 0.000 0.436 411 E N 0.782 121.060 120.200 0.131 0.000 2.085 411 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 411 E C 1.850 178.506 176.600 0.094 0.000 0.994 411 E CA 1.113 57.568 56.400 0.092 0.000 0.801 411 E CB -0.102 29.644 29.700 0.076 0.000 0.743 411 E HN 0.278 nan 8.360 nan 0.000 0.453 412 K N 0.123 120.594 120.400 0.117 0.000 2.009 412 K HA -0.176 4.144 4.320 -0.001 0.000 0.210 412 K C 1.499 178.121 176.600 0.036 0.000 1.049 412 K CA 1.383 57.710 56.287 0.066 0.000 0.929 412 K CB -0.218 32.306 32.500 0.041 0.000 0.714 412 K HN 0.077 nan 8.250 nan 0.000 0.440 413 Y N 0.780 121.073 120.300 -0.012 0.000 2.470 413 Y HA 0.103 4.652 4.550 -0.001 0.000 0.302 413 Y C 1.463 177.339 175.900 -0.040 0.000 1.194 413 Y CA 0.271 58.345 58.100 -0.045 0.000 1.271 413 Y CB 0.330 38.650 38.460 -0.234 0.000 1.092 413 Y HN 0.068 nan 8.280 nan 0.000 0.513 414 K N -0.196 120.259 120.400 0.092 0.000 2.211 414 K HA 0.008 4.328 4.320 -0.001 0.000 0.201 414 K C 0.400 177.032 176.600 0.053 0.000 1.052 414 K CA 0.197 56.514 56.287 0.049 0.000 0.973 414 K CB 0.143 32.664 32.500 0.035 0.000 0.766 414 K HN 0.222 nan 8.250 nan 0.000 0.466 415 N N 0.611 119.349 118.700 0.063 0.000 2.444 415 N HA -0.057 4.683 4.740 -0.001 0.000 0.255 415 N C 0.988 176.491 175.510 -0.012 0.000 1.255 415 N CA 0.313 53.375 53.050 0.020 0.000 0.933 415 N CB 1.349 39.841 38.487 0.009 0.000 1.143 415 N HN 0.067 nan 8.380 nan 0.000 0.453 416 S N 1.085 116.747 115.700 -0.063 0.000 2.402 416 S HA -0.281 4.188 4.470 -0.001 0.000 0.233 416 S C 1.716 176.186 174.600 -0.216 0.000 1.030 416 S CA 1.393 59.521 58.200 -0.120 0.000 1.003 416 S CB -0.169 62.959 63.200 -0.119 0.000 0.813 416 S HN 0.632 nan 8.310 nan 0.000 0.477 417 K N 1.692 121.944 120.400 -0.246 0.000 2.034 417 K HA -0.185 4.135 4.320 -0.001 0.000 0.214 417 K C 0.833 177.154 176.600 -0.466 0.000 1.051 417 K CA 1.866 57.894 56.287 -0.433 0.000 0.931 417 K CB -0.781 31.358 32.500 -0.602 0.000 0.715 417 K HN 0.616 nan 8.250 nan 0.000 0.446 418 Y N -0.164 120.106 120.300 -0.050 0.000 2.746 418 Y HA 0.212 4.761 4.550 -0.001 0.000 0.312 418 Y C -0.339 175.720 175.900 0.266 0.000 1.117 418 Y CA -0.029 58.142 58.100 0.119 0.000 1.324 418 Y CB -0.487 37.948 38.460 -0.042 0.000 1.173 418 Y HN 0.280 nan 8.280 nan 0.000 0.529 419 H N -1.641 117.475 119.070 0.078 0.000 3.179 419 H HA -0.196 4.360 4.556 -0.001 0.000 0.250 419 H C 1.716 177.077 175.328 0.055 0.000 1.142 419 H CA 0.636 56.716 56.048 0.054 0.000 1.165 419 H CB -1.531 28.265 29.762 0.056 0.000 1.253 419 H HN 0.583 nan 8.280 nan 0.000 0.325 420 G N -0.222 108.666 108.800 0.147 0.000 2.305 420 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.287 420 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.287 420 G C 1.211 176.144 174.900 0.054 0.000 1.036 420 G CA 1.129 46.281 45.100 0.086 0.000 0.887 420 G HN 1.188 nan 8.290 nan 0.000 0.505 421 V N -1.827 118.130 119.914 0.072 0.000 2.759 421 V HA -0.049 4.071 4.120 -0.001 0.000 0.256 421 V C 2.617 178.584 176.094 -0.211 0.000 1.080 421 V CA 2.475 64.764 62.300 -0.019 0.000 1.101 421 V CB -0.476 31.364 31.823 0.028 0.000 0.698 421 V HN 1.231 nan 8.190 nan 0.000 0.477 422 S N -0.148 115.313 115.700 -0.398 0.000 2.607 422 S HA 0.155 4.624 4.470 -0.001 0.000 0.224 422 S C 1.668 176.168 174.600 -0.167 0.000 0.969 422 S CA 0.955 58.801 58.200 -0.590 0.000 0.927 422 S CB -0.544 62.226 63.200 -0.717 0.000 0.772 422 S HN 0.614 nan 8.310 nan 0.000 0.533 423 L N 0.247 121.425 121.223 -0.076 0.000 2.375 423 L HA 0.331 4.671 4.340 -0.001 0.000 0.215 423 L C 0.915 177.792 176.870 0.012 0.000 1.108 423 L CA 0.048 54.880 54.840 -0.013 0.000 0.830 423 L CB -0.260 41.799 42.059 -0.001 0.000 0.959 423 L HN 0.287 nan 8.230 nan 0.000 0.457 424 L N 0.829 122.067 121.223 0.025 0.000 2.483 424 L HA -0.069 4.270 4.340 -0.001 0.000 0.276 424 L C 0.087 176.995 176.870 0.064 0.000 1.213 424 L CA 0.256 55.130 54.840 0.057 0.000 0.843 424 L CB 0.273 42.388 42.059 0.093 0.000 1.107 424 L HN 0.210 nan 8.230 nan 0.000 0.487 425 N N 3.939 122.653 118.700 0.024 0.000 2.422 425 N HA 0.249 4.989 4.740 -0.001 0.000 0.264 425 N C -2.351 173.109 175.510 -0.083 0.000 1.063 425 N CA -1.119 51.911 53.050 -0.033 0.000 0.959 425 N CB 0.567 39.035 38.487 -0.031 0.000 1.087 425 N HN 0.387 nan 8.380 nan 0.000 0.483 426 P HA 0.092 nan 4.420 nan 0.000 0.269 426 P C -2.485 174.722 177.300 -0.155 0.000 1.215 426 P CA -0.858 61.924 63.100 -0.530 0.000 0.780 426 P CB -0.125 30.875 31.700 -1.168 0.000 0.898 427 P HA 0.125 nan 4.420 nan 0.000 0.272 427 P C 0.647 178.053 177.300 0.177 0.000 1.230 427 P CA 0.060 63.224 63.100 0.107 0.000 0.788 427 P CB 1.259 33.083 31.700 0.207 0.000 0.949 428 E N -0.192 120.086 120.200 0.130 0.000 2.042 428 E HA -0.025 4.324 4.350 -0.001 0.000 0.189 428 E C 0.809 177.517 176.600 0.179 0.000 0.974 428 E CA 1.206 57.687 56.400 0.135 0.000 0.806 428 E CB -0.047 29.695 29.700 0.070 0.000 0.769 428 E HN 0.664 nan 8.360 nan 0.000 0.451 429 T N -2.660 111.962 114.554 0.114 0.000 2.919 429 T HA 0.474 4.824 4.350 -0.001 0.000 0.282 429 T C 0.770 175.479 174.700 0.015 0.000 1.020 429 T CA -0.762 61.358 62.100 0.033 0.000 0.994 429 T CB 1.248 70.142 68.868 0.043 0.000 1.180 429 T HN -0.019 nan 8.240 nan 0.000 0.566 430 L N -0.195 120.965 121.223 -0.105 0.000 2.781 430 L HA 0.338 4.678 4.340 -0.001 0.000 0.245 430 L C -0.146 176.621 176.870 -0.171 0.000 1.118 430 L CA -0.466 54.283 54.840 -0.152 0.000 0.918 430 L CB -0.348 41.535 42.059 -0.293 0.000 1.246 430 L HN 0.699 nan 8.230 nan 0.000 0.526 431 N N 0.184 118.852 118.700 -0.053 0.000 5.739 431 N HA -0.142 4.598 4.740 -0.001 0.000 0.380 431 N C -0.787 174.675 175.510 -0.079 0.000 1.066 431 N CA 1.251 54.280 53.050 -0.035 0.000 2.435 431 N CB -0.047 38.440 38.487 0.001 0.000 0.610 431 N HN 0.108 nan 8.380 nan 0.000 0.684 432 V N -4.826 115.061 119.914 -0.044 0.000 2.694 432 V HA 0.390 4.510 4.120 -0.001 0.000 0.271 432 V C -0.811 175.243 176.094 -0.067 0.000 1.837 432 V CA -0.887 61.363 62.300 -0.084 0.000 0.848 432 V CB 0.457 32.163 31.823 -0.195 0.000 1.369 432 V HN 1.235 nan 8.190 nan 0.000 0.403 433 H N 0.247 119.317 119.070 0.000 0.000 2.525 433 H HA 0.756 5.311 4.556 -0.001 0.000 0.339 433 H C 0.019 175.380 175.328 0.055 0.000 1.109 433 H CA -0.169 55.854 56.048 -0.042 0.000 1.352 433 H CB 0.518 30.273 29.762 -0.011 0.000 1.461 433 H HN 0.868 nan 8.280 nan 0.000 0.533 434 H N 2.241 121.297 119.070 -0.023 0.000 3.086 434 H HA 0.002 4.557 4.556 -0.001 0.000 0.265 434 H C 0.653 175.945 175.328 -0.061 0.000 1.092 434 H CA 0.098 56.082 56.048 -0.107 0.000 1.487 434 H CB 0.182 29.835 29.762 -0.181 0.000 1.514 434 H HN 0.960 nan 8.280 nan 0.000 0.497 435 H N 0.512 119.686 119.070 0.173 0.000 2.321 435 H HA -0.096 4.460 4.556 -0.001 0.000 0.300 435 H C 0.502 175.913 175.328 0.139 0.000 1.087 435 H CA 0.735 56.965 56.048 0.302 0.000 1.319 435 H CB -0.002 29.944 29.762 0.306 0.000 1.379 435 H HN 0.616 nan 8.280 nan 0.000 0.501 436 H N 1.410 120.014 119.070 -0.778 0.000 2.646 436 H HA 0.109 4.664 4.556 -0.001 0.000 0.325 436 H C -0.499 174.616 175.328 -0.356 0.000 1.075 436 H CA -0.309 55.461 56.048 -0.463 0.000 1.421 436 H CB 0.354 29.792 29.762 -0.540 0.000 1.461 436 H HN 0.532 nan 8.280 nan 0.000 0.525 437 H N 4.393 123.298 119.070 -0.275 0.000 2.511 437 H HA 0.064 4.619 4.556 -0.001 0.000 0.328 437 H C 0.349 175.545 175.328 -0.219 0.000 1.044 437 H CA -0.720 55.195 56.048 -0.221 0.000 1.212 437 H CB 1.049 30.682 29.762 -0.215 0.000 1.428 437 H HN 0.777 nan 8.280 nan 0.000 0.483 438 H N 0.000 119.108 119.070 0.063 0.000 2.539 438 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 438 H CA 0.000 56.084 56.048 0.059 0.000 1.023 438 H CB 0.000 29.797 29.762 0.058 0.000 1.292 438 H HN 0.000 nan 8.280 nan 0.000 0.496