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 3my5_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 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 0.000 174.627 174.600 0.044 0.000 1.055 171 S CA 0.000 58.219 58.200 0.032 0.000 1.107 171 S CB 0.000 63.219 63.200 0.031 0.000 0.593 172 V N 1.864 121.805 119.914 0.044 0.000 2.759 172 V HA -0.121 3.998 4.120 -0.001 0.000 0.256 172 V C 1.511 177.642 176.094 0.063 0.000 1.080 172 V CA 2.007 64.343 62.300 0.059 0.000 1.101 172 V CB -0.814 31.040 31.823 0.052 0.000 0.698 172 V HN 0.763 nan 8.190 nan 0.000 0.477 173 N N 1.000 119.729 118.700 0.048 0.000 2.272 173 N HA -0.157 4.583 4.740 -0.001 0.000 0.185 173 N C 1.460 177.003 175.510 0.055 0.000 1.014 173 N CA 1.694 54.770 53.050 0.044 0.000 0.870 173 N CB -0.216 38.292 38.487 0.036 0.000 0.975 173 N HN 0.706 nan 8.380 nan 0.000 0.433 174 E N 0.016 120.255 120.200 0.065 0.000 2.476 174 E HA 0.101 4.450 4.350 -0.001 0.000 0.196 174 E C -0.151 176.526 176.600 0.127 0.000 1.029 174 E CA -0.245 56.201 56.400 0.076 0.000 0.896 174 E CB 0.658 30.390 29.700 0.053 0.000 1.012 174 E HN -0.110 nan 8.360 nan 0.000 0.475 175 V N 2.242 122.236 119.914 0.133 0.000 5.889 175 V HA -0.208 3.912 4.120 -0.001 0.000 0.209 175 V C -1.844 174.378 176.094 0.214 0.000 0.681 175 V CA 0.165 62.579 62.300 0.190 0.000 0.547 175 V CB -0.229 31.720 31.823 0.209 0.000 0.309 175 V HN 0.199 nan 8.190 nan 0.000 0.471 176 P HA -0.082 nan 4.420 nan 0.000 0.215 176 P C 1.082 178.345 177.300 -0.061 0.000 1.157 176 P CA 1.950 65.138 63.100 0.147 0.000 0.874 176 P CB 0.065 31.806 31.700 0.069 0.000 0.790 177 D N -3.127 117.167 120.400 -0.177 0.000 2.371 177 D HA -0.081 4.558 4.640 -0.001 0.000 0.221 177 D C 0.778 176.658 176.300 -0.699 0.000 0.986 177 D CA 0.988 54.701 54.000 -0.479 0.000 0.899 177 D CB -0.295 40.121 40.800 -0.640 0.000 0.902 177 D HN 0.350 nan 8.370 nan 0.000 0.530 178 Y N -2.223 118.017 120.300 -0.099 0.000 2.425 178 Y HA 0.085 4.635 4.550 -0.001 0.000 0.261 178 Y C 1.763 177.628 175.900 -0.058 0.000 1.084 178 Y CA -0.255 57.801 58.100 -0.073 0.000 1.248 178 Y CB -0.397 38.052 38.460 -0.018 0.000 1.270 178 Y HN 0.059 nan 8.280 nan 0.000 0.524 179 H N 0.682 119.851 119.070 0.165 0.000 2.394 179 H HA -0.204 4.351 4.556 -0.001 0.000 0.297 179 H C 1.750 177.171 175.328 0.156 0.000 1.113 179 H CA 2.079 58.211 56.048 0.141 0.000 1.277 179 H CB -0.348 29.477 29.762 0.105 0.000 1.370 179 H HN 0.515 nan 8.280 nan 0.000 0.506 180 E N 0.301 120.454 120.200 -0.078 0.000 2.072 180 E HA -0.170 4.180 4.350 -0.001 0.000 0.190 180 E C 1.310 178.009 176.600 0.165 0.000 0.982 180 E CA 1.025 57.501 56.400 0.127 0.000 0.803 180 E CB -0.028 29.639 29.700 -0.055 0.000 0.755 180 E HN 0.470 nan 8.360 nan 0.000 0.453 181 D N 0.616 121.074 120.400 0.096 0.000 2.149 181 D HA -0.140 4.500 4.640 -0.001 0.000 0.198 181 D C 1.964 178.381 176.300 0.195 0.000 0.990 181 D CA 1.029 55.111 54.000 0.136 0.000 0.839 181 D CB -0.081 40.794 40.800 0.126 0.000 0.948 181 D HN 0.303 nan 8.370 nan 0.000 0.460 182 I N -0.257 120.438 120.570 0.208 0.000 2.233 182 I HA -0.243 3.927 4.170 -0.001 0.000 0.243 182 I C 2.296 178.547 176.117 0.224 0.000 1.093 182 I CA 0.949 62.377 61.300 0.213 0.000 1.380 182 I CB -0.183 37.918 38.000 0.168 0.000 1.067 182 I HN 0.067 nan 8.210 nan 0.000 0.413 183 H N 0.596 119.764 119.070 0.163 0.000 2.289 183 H HA -0.209 4.346 4.556 -0.001 0.000 0.296 183 H C 2.233 177.688 175.328 0.211 0.000 1.091 183 H CA 2.585 58.741 56.048 0.180 0.000 1.274 183 H CB -0.243 29.660 29.762 0.236 0.000 1.364 183 H HN 0.127 nan 8.280 nan 0.000 0.490 184 T N -0.176 114.558 114.554 0.301 0.000 2.720 184 T HA -0.233 4.117 4.350 -0.001 0.000 0.268 184 T C 1.567 176.366 174.700 0.164 0.000 1.037 184 T CA 1.576 63.806 62.100 0.216 0.000 1.144 184 T CB -0.670 68.331 68.868 0.221 0.000 0.864 184 T HN 0.443 nan 8.240 nan 0.000 0.444 185 Y N 1.667 122.004 120.300 0.062 0.000 2.163 185 Y HA -0.015 4.534 4.550 -0.001 0.000 0.288 185 Y C 1.989 177.905 175.900 0.025 0.000 1.136 185 Y CA 0.907 59.031 58.100 0.040 0.000 1.147 185 Y CB -0.616 37.864 38.460 0.033 0.000 0.987 185 Y HN 0.140 nan 8.280 nan 0.000 0.509 186 L N -0.285 120.880 121.223 -0.097 0.000 2.046 186 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 186 L C 2.642 179.509 176.870 -0.005 0.000 1.077 186 L CA 1.273 55.999 54.840 -0.191 0.000 0.747 186 L CB -0.552 41.313 42.059 -0.323 0.000 0.896 186 L HN 0.126 nan 8.230 nan 0.000 0.432 187 R N 0.098 120.626 120.500 0.047 0.000 2.096 187 R HA -0.194 4.145 4.340 -0.001 0.000 0.235 187 R C 2.039 178.342 176.300 0.005 0.000 1.127 187 R CA 1.339 57.470 56.100 0.052 0.000 0.968 187 R CB -0.512 29.765 30.300 -0.037 0.000 0.861 187 R HN 0.525 nan 8.270 nan 0.000 0.440 188 E N 0.142 120.320 120.200 -0.038 0.000 2.072 188 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 188 E C 1.792 178.330 176.600 -0.103 0.000 0.985 188 E CA 0.897 57.269 56.400 -0.048 0.000 0.801 188 E CB 0.153 29.843 29.700 -0.017 0.000 0.750 188 E HN 0.076 nan 8.360 nan 0.000 0.452 189 M N 1.059 120.518 119.600 -0.235 0.000 2.200 189 M HA -0.117 4.363 4.480 -0.001 0.000 0.265 189 M C 2.180 178.429 176.300 -0.085 0.000 1.066 189 M CA 1.517 56.677 55.300 -0.233 0.000 1.127 189 M CB -0.912 31.422 32.600 -0.444 0.000 1.379 189 M HN 0.255 nan 8.290 nan 0.000 0.420 190 E N 0.073 120.261 120.200 -0.019 0.000 2.160 190 E HA -0.129 4.220 4.350 -0.001 0.000 0.195 190 E C 1.810 178.429 176.600 0.031 0.000 0.991 190 E CA 1.436 57.864 56.400 0.048 0.000 0.810 190 E CB -0.605 29.180 29.700 0.141 0.000 0.742 190 E HN 0.255 nan 8.360 nan 0.000 0.466 191 V N 1.601 121.524 119.914 0.016 0.000 2.358 191 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 191 V C 2.228 178.329 176.094 0.011 0.000 1.047 191 V CA 2.195 64.505 62.300 0.018 0.000 1.035 191 V CB -0.419 31.414 31.823 0.017 0.000 0.658 191 V HN 0.275 nan 8.190 nan 0.000 0.452 192 K N -0.670 119.728 120.400 -0.002 0.000 2.228 192 K HA -0.042 4.278 4.320 -0.001 0.000 0.202 192 K C 1.707 178.308 176.600 0.003 0.000 1.051 192 K CA 1.333 57.619 56.287 -0.001 0.000 0.960 192 K CB -0.219 32.276 32.500 -0.009 0.000 0.743 192 K HN 0.451 nan 8.250 nan 0.000 0.458 193 C N 1.537 120.840 119.300 0.005 0.000 2.754 193 C HA 0.181 4.640 4.460 -0.001 0.000 0.276 193 C C 0.802 175.810 174.990 0.030 0.000 1.264 193 C CA -0.875 58.152 59.018 0.016 0.000 1.700 193 C CB -1.157 26.593 27.740 0.016 0.000 1.885 193 C HN 0.270 nan 8.230 nan 0.000 0.607 194 K N 2.442 122.860 120.400 0.030 0.000 2.368 194 K HA 0.208 4.528 4.320 -0.001 0.000 0.282 194 K C -2.230 174.395 176.600 0.041 0.000 1.035 194 K CA -0.876 55.435 56.287 0.040 0.000 0.973 194 K CB 0.517 33.038 32.500 0.036 0.000 0.957 194 K HN 0.100 nan 8.250 nan 0.000 0.474 195 P HA 0.009 nan 4.420 nan 0.000 0.271 195 P C -1.086 176.269 177.300 0.092 0.000 1.233 195 P CA -0.160 62.983 63.100 0.071 0.000 0.789 195 P CB 0.418 32.196 31.700 0.130 0.000 0.951 196 K N 0.844 121.311 120.400 0.111 0.000 2.402 196 K HA 0.050 4.370 4.320 -0.001 0.000 0.285 196 K C 1.177 177.872 176.600 0.158 0.000 1.054 196 K CA -0.229 56.130 56.287 0.120 0.000 1.001 196 K CB 0.161 32.731 32.500 0.116 0.000 0.946 196 K HN 0.142 nan 8.250 nan 0.000 0.473 197 V N 2.740 122.688 119.914 0.058 0.000 2.324 197 V HA -0.226 3.893 4.120 -0.001 0.000 0.250 197 V C 1.621 177.684 176.094 -0.051 0.000 1.060 197 V CA 2.318 64.614 62.300 -0.006 0.000 1.042 197 V CB -0.346 31.447 31.823 -0.051 0.000 0.650 197 V HN 1.013 nan 8.190 nan 0.000 0.450 198 G N -1.470 107.313 108.800 -0.027 0.000 3.702 198 G HA2 0.115 4.074 3.960 -0.001 0.000 0.288 198 G HA3 0.115 4.074 3.960 -0.001 0.000 0.288 198 G C 0.783 175.659 174.900 -0.039 0.000 1.193 198 G CA 0.200 45.260 45.100 -0.066 0.000 0.952 198 G HN 0.660 nan 8.290 nan 0.000 0.544 199 Y N -1.156 119.131 120.300 -0.021 0.000 2.293 199 Y HA 0.044 4.594 4.550 -0.001 0.000 0.291 199 Y C 2.230 178.123 175.900 -0.012 0.000 1.137 199 Y CA 1.078 59.168 58.100 -0.017 0.000 1.202 199 Y CB -0.265 38.188 38.460 -0.011 0.000 0.990 199 Y HN 0.204 nan 8.280 nan 0.000 0.537 200 M N 1.369 120.727 119.600 -0.402 0.000 2.229 200 M HA -0.079 4.400 4.480 -0.001 0.000 0.264 200 M C 1.765 178.021 176.300 -0.073 0.000 1.063 200 M CA 1.676 56.832 55.300 -0.241 0.000 1.114 200 M CB -0.372 32.003 32.600 -0.375 0.000 1.387 200 M HN 0.231 nan 8.290 nan 0.000 0.420 201 K N -0.477 119.876 120.400 -0.079 0.000 2.280 201 K HA -0.116 4.204 4.320 -0.001 0.000 0.202 201 K C 1.432 178.028 176.600 -0.006 0.000 1.047 201 K CA 0.886 57.150 56.287 -0.040 0.000 0.942 201 K CB -0.074 32.399 32.500 -0.045 0.000 0.739 201 K HN 0.230 nan 8.250 nan 0.000 0.457 202 K N 0.565 120.977 120.400 0.020 0.000 2.393 202 K HA 0.056 4.376 4.320 -0.001 0.000 0.193 202 K C 0.212 176.839 176.600 0.045 0.000 1.026 202 K CA 0.391 56.697 56.287 0.032 0.000 1.064 202 K CB 0.454 32.980 32.500 0.043 0.000 0.833 202 K HN 0.156 nan 8.250 nan 0.000 0.521 203 Q N 1.398 121.237 119.800 0.066 0.000 2.349 203 Q HA 0.138 4.478 4.340 -0.001 0.000 0.254 203 Q C -1.886 174.138 176.000 0.040 0.000 0.980 203 Q CA -1.552 54.292 55.803 0.069 0.000 0.924 203 Q CB 1.265 30.075 28.738 0.121 0.000 1.209 203 Q HN -0.045 nan 8.270 nan 0.000 0.445 204 P HA -0.051 nan 4.420 nan 0.000 0.225 204 P C 0.400 177.712 177.300 0.021 0.000 1.156 204 P CA 0.869 63.980 63.100 0.018 0.000 0.787 204 P CB 0.521 32.228 31.700 0.013 0.000 0.802 205 D N -1.134 119.284 120.400 0.030 0.000 2.407 205 D HA 0.133 4.773 4.640 -0.001 0.000 0.208 205 D C 0.610 176.932 176.300 0.037 0.000 1.083 205 D CA -0.002 54.016 54.000 0.030 0.000 0.844 205 D CB 0.341 41.160 40.800 0.032 0.000 0.967 205 D HN 0.147 nan 8.370 nan 0.000 0.506 206 I N -2.184 118.414 120.570 0.047 0.000 3.042 206 I HA 0.658 4.828 4.170 -0.001 0.000 0.310 206 I C -0.584 175.559 176.117 0.043 0.000 1.117 206 I CA -0.795 60.538 61.300 0.055 0.000 1.003 206 I CB 2.233 40.284 38.000 0.085 0.000 1.228 206 I HN -0.191 nan 8.210 nan 0.000 0.443 207 T N -1.027 113.549 114.554 0.036 0.000 2.838 207 T HA 0.375 4.724 4.350 -0.001 0.000 0.292 207 T C 0.381 175.087 174.700 0.011 0.000 1.113 207 T CA -0.745 61.361 62.100 0.010 0.000 1.008 207 T CB 1.466 70.336 68.868 0.003 0.000 1.259 207 T HN 0.614 nan 8.240 nan 0.000 0.520 208 N N 0.632 119.321 118.700 -0.018 0.000 2.205 208 N HA -0.092 4.648 4.740 -0.001 0.000 0.186 208 N C 1.969 177.496 175.510 0.029 0.000 1.015 208 N CA 1.490 54.534 53.050 -0.010 0.000 0.862 208 N CB -0.622 37.843 38.487 -0.035 0.000 0.986 208 N HN 0.624 nan 8.380 nan 0.000 0.429 209 S N 0.425 116.140 115.700 0.024 0.000 2.356 209 S HA -0.029 4.441 4.470 -0.001 0.000 0.223 209 S C 1.892 176.525 174.600 0.055 0.000 1.032 209 S CA 0.935 59.158 58.200 0.038 0.000 1.005 209 S CB -0.072 63.139 63.200 0.018 0.000 0.867 209 S HN 0.218 nan 8.310 nan 0.000 0.449 210 M N 0.711 120.340 119.600 0.048 0.000 2.149 210 M HA -0.102 4.377 4.480 -0.001 0.000 0.261 210 M C 2.464 178.811 176.300 0.079 0.000 1.064 210 M CA 1.628 56.962 55.300 0.056 0.000 1.102 210 M CB -0.444 32.186 32.600 0.051 0.000 1.369 210 M HN 0.319 nan 8.290 nan 0.000 0.408 211 R N 0.764 121.316 120.500 0.088 0.000 2.081 211 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 211 R C 2.186 178.551 176.300 0.108 0.000 1.131 211 R CA 1.598 57.764 56.100 0.110 0.000 0.960 211 R CB -0.245 30.125 30.300 0.116 0.000 0.856 211 R HN 0.358 nan 8.270 nan 0.000 0.436 212 A N 1.248 124.130 122.820 0.103 0.000 1.877 212 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 212 A C 2.161 179.817 177.584 0.121 0.000 1.186 212 A CA 1.469 53.576 52.037 0.116 0.000 0.620 212 A CB -0.525 18.573 19.000 0.163 0.000 0.822 212 A HN 0.367 nan 8.150 nan 0.000 0.443 213 I N -0.845 119.795 120.570 0.118 0.000 2.163 213 I HA -0.270 3.900 4.170 -0.001 0.000 0.243 213 I C 2.472 178.688 176.117 0.166 0.000 1.085 213 I CA 1.490 62.862 61.300 0.121 0.000 1.347 213 I CB -0.361 37.688 38.000 0.081 0.000 1.044 213 I HN 0.410 nan 8.210 nan 0.000 0.408 214 L N 0.511 121.829 121.223 0.159 0.000 2.017 214 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 214 L C 2.382 179.417 176.870 0.274 0.000 1.073 214 L CA 1.835 56.815 54.840 0.233 0.000 0.745 214 L CB -0.475 41.693 42.059 0.181 0.000 0.894 214 L HN -0.018 nan 8.230 nan 0.000 0.432 215 V N -0.099 119.915 119.914 0.166 0.000 2.427 215 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 215 V C 2.420 178.568 176.094 0.089 0.000 1.051 215 V CA 1.960 64.321 62.300 0.101 0.000 1.048 215 V CB -0.849 31.000 31.823 0.043 0.000 0.666 215 V HN 0.604 nan 8.190 nan 0.000 0.456 216 D N -1.139 119.328 120.400 0.111 0.000 2.144 216 D HA -0.256 4.384 4.640 -0.001 0.000 0.199 216 D C 2.006 178.404 176.300 0.164 0.000 0.984 216 D CA 1.553 55.615 54.000 0.103 0.000 0.834 216 D CB -0.004 40.860 40.800 0.105 0.000 0.955 216 D HN 0.620 nan 8.370 nan 0.000 0.465 217 W N 1.592 122.919 121.300 0.046 0.000 2.388 217 W HA -0.072 4.588 4.660 -0.001 0.000 0.294 217 W C 2.076 178.638 176.519 0.072 0.000 1.212 217 W CA 0.856 58.237 57.345 0.060 0.000 1.271 217 W CB -0.495 29.003 29.460 0.064 0.000 1.126 217 W HN -0.064 nan 8.180 nan 0.000 0.535 218 L N -0.146 121.029 121.223 -0.080 0.000 2.093 218 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 218 L C 2.295 179.061 176.870 -0.174 0.000 1.085 218 L CA 1.087 55.772 54.840 -0.260 0.000 0.755 218 L CB -1.221 40.790 42.059 -0.080 0.000 0.904 218 L HN -0.145 nan 8.230 nan 0.000 0.435 219 V N -0.103 119.766 119.914 -0.075 0.000 2.287 219 V HA -0.321 3.799 4.120 -0.001 0.000 0.248 219 V C 2.411 178.479 176.094 -0.043 0.000 1.053 219 V CA 1.974 64.254 62.300 -0.034 0.000 1.027 219 V CB -0.481 31.346 31.823 0.007 0.000 0.646 219 V HN 0.442 nan 8.190 nan 0.000 0.447 220 E N -0.225 119.941 120.200 -0.056 0.000 2.058 220 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 220 E C 2.226 178.764 176.600 -0.104 0.000 0.997 220 E CA 1.756 58.126 56.400 -0.051 0.000 0.801 220 E CB -0.175 29.524 29.700 -0.002 0.000 0.746 220 E HN 0.429 nan 8.360 nan 0.000 0.450 221 V N 0.342 120.102 119.914 -0.256 0.000 2.287 221 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 221 V C 2.295 178.388 176.094 -0.001 0.000 1.053 221 V CA 1.991 64.182 62.300 -0.181 0.000 1.027 221 V CB -1.037 30.519 31.823 -0.445 0.000 0.646 221 V HN 0.478 nan 8.190 nan 0.000 0.447 222 G N -0.571 108.208 108.800 -0.036 0.000 2.476 222 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.218 222 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.218 222 G C 1.513 176.443 174.900 0.050 0.000 1.164 222 G CA 0.842 45.960 45.100 0.031 0.000 0.768 222 G HN 0.469 nan 8.290 nan 0.000 0.560 223 E N 0.411 120.624 120.200 0.022 0.000 2.051 223 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 223 E C 2.408 178.995 176.600 -0.021 0.000 0.991 223 E CA 1.390 57.800 56.400 0.017 0.000 0.799 223 E CB -0.321 29.387 29.700 0.014 0.000 0.748 223 E HN 0.581 nan 8.360 nan 0.000 0.449 224 E N 0.022 120.188 120.200 -0.056 0.000 2.118 224 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 224 E C 1.125 177.525 176.600 -0.334 0.000 0.992 224 E CA 1.302 57.585 56.400 -0.196 0.000 0.804 224 E CB -0.300 29.261 29.700 -0.232 0.000 0.741 224 E HN 0.316 nan 8.360 nan 0.000 0.458 225 Y N 0.266 120.528 120.300 -0.064 0.000 2.485 225 Y HA 0.348 4.898 4.550 -0.001 0.000 0.260 225 Y C -0.166 175.716 175.900 -0.030 0.000 1.173 225 Y CA -0.052 58.007 58.100 -0.068 0.000 1.252 225 Y CB 0.363 38.750 38.460 -0.122 0.000 1.123 225 Y HN -0.129 nan 8.280 nan 0.000 0.524 226 K N 0.818 121.261 120.400 0.072 0.000 3.148 226 K HA -0.206 4.113 4.320 -0.001 0.000 0.267 226 K C -0.715 175.942 176.600 0.095 0.000 0.996 226 K CA 0.254 56.579 56.287 0.062 0.000 0.737 226 K CB -1.987 30.532 32.500 0.031 0.000 1.308 226 K HN 0.362 nan 8.250 nan 0.000 0.470 227 L N 1.102 122.390 121.223 0.109 0.000 2.439 227 L HA 0.160 4.499 4.340 -0.001 0.000 0.261 227 L C 1.303 178.236 176.870 0.106 0.000 1.153 227 L CA -0.852 54.055 54.840 0.111 0.000 0.808 227 L CB 0.498 42.624 42.059 0.112 0.000 1.126 227 L HN 0.129 nan 8.230 nan 0.000 0.460 228 Q N 1.298 121.160 119.800 0.103 0.000 2.395 228 Q HA -0.006 4.333 4.340 -0.001 0.000 0.271 228 Q C 0.573 176.643 176.000 0.116 0.000 1.026 228 Q CA 0.030 55.896 55.803 0.105 0.000 0.900 228 Q CB 0.368 29.159 28.738 0.088 0.000 1.266 228 Q HN 0.468 nan 8.270 nan 0.000 0.430 229 N N 1.702 120.485 118.700 0.138 0.000 2.223 229 N HA -0.183 4.556 4.740 -0.001 0.000 0.185 229 N C 1.409 177.033 175.510 0.189 0.000 1.016 229 N CA 0.951 54.106 53.050 0.174 0.000 0.863 229 N CB 0.044 38.651 38.487 0.200 0.000 0.983 229 N HN 0.563 nan 8.380 nan 0.000 0.429 230 E N 0.630 120.888 120.200 0.096 0.000 2.118 230 E HA -0.109 4.241 4.350 -0.001 0.000 0.195 230 E C 1.445 178.093 176.600 0.080 0.000 0.992 230 E CA 1.455 57.884 56.400 0.049 0.000 0.804 230 E CB -0.396 29.317 29.700 0.022 0.000 0.741 230 E HN 0.256 nan 8.360 nan 0.000 0.458 231 T N 0.888 115.493 114.554 0.084 0.000 2.777 231 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 231 T C 1.671 176.378 174.700 0.012 0.000 1.040 231 T CA 1.167 63.303 62.100 0.059 0.000 1.141 231 T CB -0.403 68.516 68.868 0.085 0.000 0.868 231 T HN 0.184 nan 8.240 nan 0.000 0.444 232 L N 1.020 122.271 121.223 0.046 0.000 2.012 232 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 232 L C 2.336 179.164 176.870 -0.069 0.000 1.073 232 L CA 1.898 56.731 54.840 -0.011 0.000 0.748 232 L CB -0.853 41.210 42.059 0.007 0.000 0.891 232 L HN 0.384 nan 8.230 nan 0.000 0.431 233 H N -0.711 118.308 119.070 -0.085 0.000 2.321 233 H HA -0.113 4.442 4.556 -0.001 0.000 0.300 233 H C 2.347 177.555 175.328 -0.200 0.000 1.087 233 H CA 1.952 57.936 56.048 -0.107 0.000 1.319 233 H CB -0.086 29.631 29.762 -0.075 0.000 1.379 233 H HN 0.358 nan 8.280 nan 0.000 0.501 234 L N 0.361 121.495 121.223 -0.148 0.000 2.012 234 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 234 L C 2.999 179.325 176.870 -0.907 0.000 1.073 234 L CA 1.057 55.582 54.840 -0.526 0.000 0.748 234 L CB -0.528 41.241 42.059 -0.483 0.000 0.891 234 L HN 0.245 nan 8.230 nan 0.000 0.431 235 A N -0.357 122.137 122.820 -0.543 0.000 1.883 235 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 235 A C 2.315 179.760 177.584 -0.230 0.000 1.186 235 A CA 2.011 53.820 52.037 -0.380 0.000 0.624 235 A CB -0.922 17.985 19.000 -0.155 0.000 0.822 235 A HN 0.213 nan 8.150 nan 0.000 0.444 236 V N 1.449 121.259 119.914 -0.174 0.000 2.332 236 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 236 V C 2.545 178.605 176.094 -0.055 0.000 1.055 236 V CA 2.162 64.411 62.300 -0.086 0.000 1.038 236 V CB -1.062 30.701 31.823 -0.100 0.000 0.651 236 V HN 0.797 nan 8.190 nan 0.000 0.450 237 N N -0.241 118.391 118.700 -0.114 0.000 2.104 237 N HA -0.228 4.512 4.740 -0.001 0.000 0.190 237 N C 1.962 177.523 175.510 0.086 0.000 1.024 237 N CA 1.867 54.900 53.050 -0.030 0.000 0.853 237 N CB -0.177 38.279 38.487 -0.052 0.000 1.008 237 N HN 0.500 nan 8.380 nan 0.000 0.424 238 Y N 1.485 121.762 120.300 -0.037 0.000 2.163 238 Y HA -0.016 4.533 4.550 -0.001 0.000 0.288 238 Y C 2.533 178.421 175.900 -0.020 0.000 1.136 238 Y CA 0.277 58.347 58.100 -0.049 0.000 1.147 238 Y CB -0.878 37.527 38.460 -0.091 0.000 0.987 238 Y HN 0.038 nan 8.280 nan 0.000 0.509 239 I N -0.003 120.642 120.570 0.124 0.000 2.163 239 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 239 I C 1.977 178.123 176.117 0.048 0.000 1.085 239 I CA 1.706 63.052 61.300 0.077 0.000 1.347 239 I CB -0.394 37.641 38.000 0.058 0.000 1.044 239 I HN 0.116 nan 8.210 nan 0.000 0.408 240 D N 0.709 121.128 120.400 0.032 0.000 2.144 240 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 240 D C 2.371 178.551 176.300 -0.200 0.000 0.984 240 D CA 1.184 55.146 54.000 -0.063 0.000 0.834 240 D CB -0.183 40.693 40.800 0.126 0.000 0.955 240 D HN 0.303 nan 8.370 nan 0.000 0.465 241 R N -0.486 119.990 120.500 -0.040 0.000 2.092 241 R HA -0.046 4.293 4.340 -0.001 0.000 0.231 241 R C 2.213 178.470 176.300 -0.072 0.000 1.119 241 R CA 0.526 56.598 56.100 -0.048 0.000 0.970 241 R CB -0.372 29.942 30.300 0.023 0.000 0.864 241 R HN 0.154 nan 8.270 nan 0.000 0.440 242 F N 1.171 121.031 119.950 -0.149 0.000 2.134 242 F HA -0.103 4.423 4.527 -0.000 0.000 0.299 242 F C 1.669 177.348 175.800 -0.203 0.000 1.097 242 F CA 1.390 59.302 58.000 -0.146 0.000 1.264 242 F CB 0.016 38.952 39.000 -0.107 0.000 1.001 242 F HN -0.103 nan 8.300 nan 0.000 0.479 243 L N -0.727 120.399 121.223 -0.162 0.000 2.376 243 L HA -0.112 4.228 4.340 -0.001 0.000 0.219 243 L C 2.199 178.733 176.870 -0.561 0.000 1.133 243 L CA 0.684 55.308 54.840 -0.360 0.000 0.816 243 L CB -0.659 41.143 42.059 -0.428 0.000 0.933 243 L HN 0.050 nan 8.230 nan 0.000 0.449 244 S N -0.859 114.501 115.700 -0.565 0.000 2.481 244 S HA -0.071 4.398 4.470 -0.001 0.000 0.231 244 S C 1.914 176.399 174.600 -0.192 0.000 0.996 244 S CA 1.164 59.182 58.200 -0.304 0.000 0.942 244 S CB 0.112 63.200 63.200 -0.187 0.000 0.768 244 S HN 0.416 nan 8.310 nan 0.000 0.520 245 S N -0.082 115.457 115.700 -0.268 0.000 2.575 245 S HA 0.371 4.840 4.470 -0.001 0.000 0.230 245 S C 0.239 174.657 174.600 -0.304 0.000 1.062 245 S CA 0.001 58.049 58.200 -0.254 0.000 0.913 245 S CB 0.381 63.421 63.200 -0.267 0.000 0.837 245 S HN 0.249 nan 8.310 nan 0.000 0.487 246 M N 1.993 121.339 119.600 -0.423 0.000 2.259 246 M HA 0.464 4.943 4.480 -0.001 0.000 0.304 246 M C -0.747 175.427 176.300 -0.210 0.000 1.019 246 M CA -0.359 54.697 55.300 -0.406 0.000 0.922 246 M CB 1.327 33.433 32.600 -0.824 0.000 1.600 246 M HN -0.162 nan 8.290 nan 0.000 0.433 247 S N 2.087 117.722 115.700 -0.109 0.000 2.533 247 S HA 0.465 4.934 4.470 -0.001 0.000 0.282 247 S C -0.006 174.597 174.600 0.006 0.000 1.304 247 S CA -0.472 57.709 58.200 -0.030 0.000 1.063 247 S CB 0.441 63.630 63.200 -0.018 0.000 0.881 247 S HN 0.487 nan 8.310 nan 0.000 0.493 248 V N 4.926 124.870 119.914 0.050 0.000 2.638 248 V HA 0.344 4.463 4.120 -0.001 0.000 0.306 248 V C 0.017 176.151 176.094 0.067 0.000 1.052 248 V CA -0.780 61.569 62.300 0.081 0.000 0.885 248 V CB 1.661 33.567 31.823 0.138 0.000 0.999 248 V HN 0.748 nan 8.190 nan 0.000 0.424 249 L N 4.085 125.342 121.223 0.057 0.000 2.464 249 L HA 0.350 4.689 4.340 -0.001 0.000 0.264 249 L C 1.992 178.896 176.870 0.057 0.000 1.199 249 L CA -0.066 54.803 54.840 0.049 0.000 0.818 249 L CB 0.381 42.465 42.059 0.042 0.000 1.102 249 L HN 0.758 nan 8.230 nan 0.000 0.473 250 R N 1.702 122.232 120.500 0.049 0.000 2.120 250 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 250 R C 1.542 177.876 176.300 0.056 0.000 1.123 250 R CA 1.621 57.750 56.100 0.049 0.000 0.975 250 R CB -0.403 29.917 30.300 0.034 0.000 0.866 250 R HN 0.918 nan 8.270 nan 0.000 0.446 251 G N 0.477 109.313 108.800 0.059 0.000 2.679 251 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.212 251 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.212 251 G C 1.118 176.117 174.900 0.166 0.000 1.137 251 G CA 0.131 45.279 45.100 0.079 0.000 0.787 251 G HN 0.176 nan 8.290 nan 0.000 0.534 252 K N -0.342 120.132 120.400 0.122 0.000 2.374 252 K HA 0.260 4.580 4.320 -0.001 0.000 0.202 252 K C 1.814 178.432 176.600 0.029 0.000 1.040 252 K CA -0.428 55.908 56.287 0.082 0.000 1.085 252 K CB 0.297 32.819 32.500 0.036 0.000 0.873 252 K HN 0.276 nan 8.250 nan 0.000 0.539 253 L N 1.961 123.226 121.223 0.070 0.000 2.042 253 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 253 L C 2.266 179.161 176.870 0.042 0.000 1.076 253 L CA 1.987 56.862 54.840 0.059 0.000 0.749 253 L CB -0.332 41.770 42.059 0.073 0.000 0.893 253 L HN 0.231 nan 8.230 nan 0.000 0.432 254 Q N -1.373 118.473 119.800 0.077 0.000 2.230 254 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 254 Q C 2.178 178.191 176.000 0.021 0.000 0.963 254 Q CA 1.262 57.112 55.803 0.078 0.000 0.866 254 Q CB -0.098 28.662 28.738 0.035 0.000 0.931 254 Q HN 0.514 nan 8.270 nan 0.000 0.452 255 L N -0.077 120.956 121.223 -0.316 0.000 2.046 255 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 255 L C 2.060 178.736 176.870 -0.324 0.000 1.077 255 L CA 1.396 55.826 54.840 -0.683 0.000 0.747 255 L CB -0.539 40.852 42.059 -1.114 0.000 0.896 255 L HN 0.057 nan 8.230 nan 0.000 0.432 256 V N 0.058 119.820 119.914 -0.253 0.000 2.332 256 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 256 V C 2.602 178.591 176.094 -0.174 0.000 1.055 256 V CA 1.851 63.972 62.300 -0.298 0.000 1.038 256 V CB -1.659 30.007 31.823 -0.262 0.000 0.651 256 V HN 0.629 nan 8.190 nan 0.000 0.450 257 G N -0.568 108.221 108.800 -0.017 0.000 2.402 257 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.216 257 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.216 257 G C 1.682 176.663 174.900 0.135 0.000 1.162 257 G CA 1.463 46.625 45.100 0.104 0.000 0.777 257 G HN 0.479 nan 8.290 nan 0.000 0.539 258 T N 1.815 116.479 114.554 0.185 0.000 2.674 258 T HA -0.017 4.332 4.350 -0.001 0.000 0.265 258 T C 2.836 177.494 174.700 -0.070 0.000 1.039 258 T CA 1.617 63.831 62.100 0.190 0.000 1.150 258 T CB -0.460 68.562 68.868 0.257 0.000 0.864 258 T HN 0.360 nan 8.240 nan 0.000 0.427 259 A N 1.503 124.239 122.820 -0.140 0.000 1.908 259 A HA 0.118 4.438 4.320 -0.001 0.000 0.218 259 A C 2.650 180.111 177.584 -0.206 0.000 1.181 259 A CA 1.915 53.819 52.037 -0.220 0.000 0.627 259 A CB -1.131 17.724 19.000 -0.242 0.000 0.818 259 A HN 0.519 nan 8.150 nan 0.000 0.445 260 A N -1.193 121.545 122.820 -0.138 0.000 1.902 260 A HA -0.115 4.205 4.320 -0.001 0.000 0.217 260 A C 2.167 179.746 177.584 -0.009 0.000 1.181 260 A CA 2.182 54.208 52.037 -0.019 0.000 0.623 260 A CB -0.444 18.565 19.000 0.016 0.000 0.818 260 A HN 0.530 nan 8.150 nan 0.000 0.443 261 M N -0.888 118.663 119.600 -0.082 0.000 2.254 261 M HA 0.006 4.486 4.480 -0.001 0.000 0.265 261 M C 1.782 177.922 176.300 -0.266 0.000 1.066 261 M CA 1.206 56.460 55.300 -0.076 0.000 1.123 261 M CB -0.455 32.167 32.600 0.036 0.000 1.388 261 M HN 0.383 nan 8.290 nan 0.000 0.425 262 L N -0.356 120.480 121.223 -0.646 0.000 2.027 262 L HA -0.095 4.245 4.340 -0.001 0.000 0.206 262 L C 1.954 178.627 176.870 -0.328 0.000 1.074 262 L CA 1.874 56.141 54.840 -0.955 0.000 0.745 262 L CB -0.805 40.681 42.059 -0.954 0.000 0.898 262 L HN 0.378 nan 8.230 nan 0.000 0.433 263 L N -0.457 120.663 121.223 -0.173 0.000 2.046 263 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 263 L C 2.698 179.663 176.870 0.158 0.000 1.077 263 L CA 1.258 56.083 54.840 -0.025 0.000 0.747 263 L CB -0.918 41.096 42.059 -0.075 0.000 0.896 263 L HN 0.405 nan 8.230 nan 0.000 0.432 264 A N -0.725 122.234 122.820 0.230 0.000 1.902 264 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 264 A C 2.495 180.196 177.584 0.195 0.000 1.181 264 A CA 2.112 54.292 52.037 0.239 0.000 0.623 264 A CB -0.599 18.408 19.000 0.011 0.000 0.818 264 A HN 0.391 nan 8.150 nan 0.000 0.443 265 S N -0.253 115.520 115.700 0.121 0.000 2.356 265 S HA -0.157 4.312 4.470 -0.001 0.000 0.223 265 S C 1.964 176.641 174.600 0.128 0.000 1.032 265 S CA 1.643 59.930 58.200 0.145 0.000 1.005 265 S CB -0.251 63.082 63.200 0.223 0.000 0.867 265 S HN 0.623 nan 8.310 nan 0.000 0.449 266 K N 0.077 120.538 120.400 0.103 0.000 2.097 266 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 266 K C 1.865 178.535 176.600 0.115 0.000 1.049 266 K CA 1.329 57.668 56.287 0.087 0.000 0.933 266 K CB -0.282 32.254 32.500 0.059 0.000 0.717 266 K HN 0.321 nan 8.250 nan 0.000 0.442 267 F N 1.644 121.622 119.950 0.047 0.000 2.113 267 F HA -0.193 4.333 4.527 -0.001 0.000 0.297 267 F C 2.280 178.105 175.800 0.042 0.000 1.103 267 F CA 1.656 59.692 58.000 0.059 0.000 1.248 267 F CB 0.177 39.246 39.000 0.115 0.000 0.999 267 F HN -0.048 nan 8.300 nan 0.000 0.475 268 E N -0.099 120.211 120.200 0.183 0.000 2.290 268 E HA 0.043 4.392 4.350 -0.001 0.000 0.197 268 E C 0.233 176.844 176.600 0.019 0.000 0.948 268 E CA 0.166 56.628 56.400 0.104 0.000 0.895 268 E CB -0.063 29.770 29.700 0.222 0.000 0.865 268 E HN 0.181 nan 8.360 nan 0.000 0.486 269 E N 0.574 120.798 120.200 0.040 0.000 2.331 269 E HA 0.096 4.445 4.350 -0.001 0.000 0.272 269 E C 1.216 177.780 176.600 -0.060 0.000 1.036 269 E CA -0.106 56.308 56.400 0.023 0.000 0.864 269 E CB 1.181 30.929 29.700 0.080 0.000 1.035 269 E HN 0.212 nan 8.360 nan 0.000 0.408 270 I N 1.210 121.708 120.570 -0.120 0.000 2.226 270 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 270 I C 0.352 176.178 176.117 -0.486 0.000 1.100 270 I CA 1.333 62.423 61.300 -0.349 0.000 1.374 270 I CB 0.010 37.733 38.000 -0.461 0.000 1.057 270 I HN 0.386 nan 8.210 nan 0.000 0.413 271 Y N 0.907 121.223 120.300 0.027 0.000 2.837 271 Y HA 0.373 4.923 4.550 -0.001 0.000 0.356 271 Y C -2.296 173.634 175.900 0.049 0.000 1.035 271 Y CA -3.207 54.913 58.100 0.032 0.000 1.165 271 Y CB -0.375 38.101 38.460 0.027 0.000 1.147 271 Y HN -0.033 nan 8.280 nan 0.000 0.628 272 P HA 0.123 nan 4.420 nan 0.000 0.269 272 P C -2.439 174.955 177.300 0.156 0.000 1.209 272 P CA -1.071 62.127 63.100 0.163 0.000 0.776 272 P CB 0.293 32.081 31.700 0.147 0.000 0.876 273 P HA 0.058 nan 4.420 nan 0.000 0.269 273 P C -0.108 177.257 177.300 0.110 0.000 1.215 273 P CA -0.157 62.922 63.100 -0.034 0.000 0.780 273 P CB 0.337 31.716 31.700 -0.535 0.000 0.898 274 E N 0.387 120.620 120.200 0.054 0.000 2.371 274 E HA 0.090 4.440 4.350 -0.001 0.000 0.257 274 E C 0.563 177.279 176.600 0.193 0.000 1.134 274 E CA -0.813 55.656 56.400 0.114 0.000 0.919 274 E CB 0.307 30.048 29.700 0.068 0.000 1.025 274 E HN 0.011 nan 8.360 nan 0.000 0.438 275 V N 1.559 121.594 119.914 0.202 0.000 2.324 275 V HA -0.349 3.771 4.120 -0.001 0.000 0.250 275 V C 2.392 178.616 176.094 0.216 0.000 1.060 275 V CA 2.568 65.014 62.300 0.243 0.000 1.042 275 V CB -1.135 30.761 31.823 0.122 0.000 0.650 275 V HN 0.886 nan 8.190 nan 0.000 0.450 276 A N -0.535 122.365 122.820 0.133 0.000 1.986 276 A HA -0.292 4.027 4.320 -0.001 0.000 0.220 276 A C 2.181 179.837 177.584 0.121 0.000 1.171 276 A CA 2.140 54.247 52.037 0.117 0.000 0.640 276 A CB -0.472 18.573 19.000 0.076 0.000 0.811 276 A HN 0.668 nan 8.150 nan 0.000 0.451 277 E N -1.459 118.762 120.200 0.034 0.000 2.152 277 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 277 E C 1.491 178.014 176.600 -0.128 0.000 0.983 277 E CA 0.908 57.260 56.400 -0.080 0.000 0.818 277 E CB -0.202 29.311 29.700 -0.312 0.000 0.758 277 E HN 0.735 nan 8.360 nan 0.000 0.467 278 F N 0.034 119.978 119.950 -0.011 0.000 2.234 278 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 278 F C 2.160 178.053 175.800 0.155 0.000 1.087 278 F CA 0.523 58.544 58.000 0.036 0.000 1.340 278 F CB -0.252 38.750 39.000 0.002 0.000 1.031 278 F HN -0.106 nan 8.300 nan 0.000 0.500 279 V N -0.953 119.147 119.914 0.309 0.000 2.358 279 V HA -0.311 3.808 4.120 -0.001 0.000 0.246 279 V C 2.067 178.315 176.094 0.257 0.000 1.047 279 V CA 1.718 64.176 62.300 0.264 0.000 1.035 279 V CB -0.871 31.076 31.823 0.208 0.000 0.658 279 V HN 0.379 nan 8.190 nan 0.000 0.452 280 Y N 1.733 122.116 120.300 0.138 0.000 2.128 280 Y HA -0.255 4.295 4.550 -0.001 0.000 0.284 280 Y C 2.328 178.332 175.900 0.173 0.000 1.154 280 Y CA 2.339 60.516 58.100 0.129 0.000 1.149 280 Y CB -0.243 38.283 38.460 0.110 0.000 0.976 280 Y HN 0.381 nan 8.280 nan 0.000 0.505 281 I N -1.355 119.385 120.570 0.284 0.000 2.756 281 I HA -0.115 4.055 4.170 -0.001 0.000 0.262 281 I C 1.642 177.986 176.117 0.379 0.000 1.225 281 I CA 1.722 63.212 61.300 0.316 0.000 1.472 281 I CB -1.004 37.243 38.000 0.411 0.000 1.094 281 I HN 0.348 nan 8.210 nan 0.000 0.454 282 T N -2.476 112.253 114.554 0.292 0.000 3.272 282 T HA 0.207 4.557 4.350 -0.001 0.000 0.250 282 T C 0.364 175.034 174.700 -0.051 0.000 1.082 282 T CA 0.272 62.449 62.100 0.129 0.000 0.968 282 T CB -0.668 68.330 68.868 0.216 0.000 1.015 282 T HN 0.593 nan 8.240 nan 0.000 0.563 283 D N 1.316 121.665 120.400 -0.084 0.000 3.685 283 D HA -0.234 4.406 4.640 -0.001 0.000 0.152 283 D C 0.128 176.360 176.300 -0.113 0.000 0.966 283 D CA 1.930 55.833 54.000 -0.162 0.000 1.085 283 D CB -1.158 39.552 40.800 -0.150 0.000 0.521 283 D HN 0.468 nan 8.370 nan 0.000 0.543 284 D N -1.519 118.812 120.400 -0.116 0.000 2.340 284 D HA 0.220 4.859 4.640 -0.001 0.000 0.217 284 D C 1.172 177.392 176.300 -0.132 0.000 1.081 284 D CA 0.671 54.620 54.000 -0.084 0.000 0.842 284 D CB 0.268 41.028 40.800 -0.068 0.000 0.934 284 D HN 0.285 nan 8.370 nan 0.000 0.511 285 T N -0.379 114.030 114.554 -0.240 0.000 2.684 285 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 285 T C 0.061 174.435 174.700 -0.545 0.000 1.036 285 T CA 1.287 63.088 62.100 -0.498 0.000 1.148 285 T CB -0.091 68.294 68.868 -0.804 0.000 0.863 285 T HN 0.098 nan 8.240 nan 0.000 0.436 286 Y N 0.712 121.011 120.300 -0.001 0.000 2.524 286 Y HA 0.488 5.038 4.550 -0.001 0.000 0.344 286 Y C 0.673 176.590 175.900 0.029 0.000 1.012 286 Y CA -1.957 56.150 58.100 0.013 0.000 1.068 286 Y CB 0.902 39.373 38.460 0.018 0.000 1.249 286 Y HN -0.034 nan 8.280 nan 0.000 0.468 287 T N -2.202 112.471 114.554 0.198 0.000 2.849 287 T HA 0.201 4.551 4.350 -0.001 0.000 0.284 287 T C 1.119 175.895 174.700 0.125 0.000 1.004 287 T CA -0.729 61.448 62.100 0.128 0.000 1.021 287 T CB 1.233 70.155 68.868 0.090 0.000 1.013 287 T HN 0.810 nan 8.240 nan 0.000 0.527 288 K N 0.528 120.989 120.400 0.102 0.000 2.097 288 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 288 K C 2.251 178.890 176.600 0.064 0.000 1.049 288 K CA 1.434 57.776 56.287 0.091 0.000 0.933 288 K CB -0.207 32.343 32.500 0.084 0.000 0.717 288 K HN 0.705 nan 8.250 nan 0.000 0.442 289 K N 0.750 121.184 120.400 0.057 0.000 2.063 289 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 289 K C 2.096 178.715 176.600 0.032 0.000 1.048 289 K CA 1.716 58.028 56.287 0.042 0.000 0.928 289 K CB 0.055 32.580 32.500 0.041 0.000 0.713 289 K HN 0.249 nan 8.250 nan 0.000 0.442 290 Q N -0.206 119.618 119.800 0.040 0.000 2.050 290 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 290 Q C 2.126 178.104 176.000 -0.037 0.000 0.980 290 Q CA 1.658 57.467 55.803 0.009 0.000 0.840 290 Q CB -0.012 28.750 28.738 0.039 0.000 0.898 290 Q HN 0.150 nan 8.270 nan 0.000 0.424 291 V N 1.272 121.179 119.914 -0.011 0.000 2.332 291 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 291 V C 2.189 178.252 176.094 -0.051 0.000 1.055 291 V CA 1.609 63.885 62.300 -0.039 0.000 1.038 291 V CB -0.488 31.353 31.823 0.030 0.000 0.651 291 V HN 0.354 nan 8.190 nan 0.000 0.450 292 L N -0.843 120.370 121.223 -0.017 0.000 2.093 292 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 292 L C 2.779 179.647 176.870 -0.004 0.000 1.085 292 L CA 1.436 56.266 54.840 -0.017 0.000 0.755 292 L CB -0.564 41.496 42.059 0.003 0.000 0.904 292 L HN 0.233 nan 8.230 nan 0.000 0.435 293 R N -0.595 119.908 120.500 0.005 0.000 2.092 293 R HA -0.167 4.172 4.340 -0.001 0.000 0.231 293 R C 2.198 178.495 176.300 -0.005 0.000 1.119 293 R CA 1.368 57.482 56.100 0.024 0.000 0.970 293 R CB -0.300 30.010 30.300 0.018 0.000 0.864 293 R HN 0.222 nan 8.270 nan 0.000 0.440 294 M N 1.285 120.848 119.600 -0.063 0.000 2.175 294 M HA -0.139 4.341 4.480 -0.001 0.000 0.264 294 M C 1.979 178.194 176.300 -0.141 0.000 1.063 294 M CA 1.646 56.871 55.300 -0.125 0.000 1.119 294 M CB -0.145 32.334 32.600 -0.202 0.000 1.377 294 M HN 0.058 nan 8.290 nan 0.000 0.415 295 E N -1.204 118.927 120.200 -0.116 0.000 2.058 295 E HA -0.306 4.044 4.350 -0.001 0.000 0.194 295 E C 2.067 178.623 176.600 -0.072 0.000 0.997 295 E CA 1.753 58.074 56.400 -0.131 0.000 0.801 295 E CB -0.446 29.178 29.700 -0.126 0.000 0.746 295 E HN 0.807 nan 8.360 nan 0.000 0.450 296 H N -0.572 118.423 119.070 -0.126 0.000 2.357 296 H HA -0.128 4.428 4.556 -0.001 0.000 0.301 296 H C 2.355 177.622 175.328 -0.102 0.000 1.082 296 H CA 0.992 56.976 56.048 -0.107 0.000 1.342 296 H CB 0.175 29.909 29.762 -0.046 0.000 1.389 296 H HN 0.210 nan 8.280 nan 0.000 0.511 297 L N 0.524 121.745 121.223 -0.004 0.000 2.046 297 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 297 L C 2.269 179.165 176.870 0.045 0.000 1.077 297 L CA 1.145 55.977 54.840 -0.013 0.000 0.747 297 L CB -0.627 41.455 42.059 0.038 0.000 0.896 297 L HN 0.123 nan 8.230 nan 0.000 0.432 298 V N -0.386 119.499 119.914 -0.050 0.000 2.343 298 V HA -0.311 3.808 4.120 -0.001 0.000 0.247 298 V C 2.591 178.609 176.094 -0.128 0.000 1.051 298 V CA 2.003 64.257 62.300 -0.077 0.000 1.036 298 V CB -0.540 31.095 31.823 -0.313 0.000 0.654 298 V HN 0.439 nan 8.190 nan 0.000 0.451 299 L N -0.574 120.499 121.223 -0.250 0.000 2.012 299 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 299 L C 2.616 179.275 176.870 -0.352 0.000 1.073 299 L CA 1.841 56.384 54.840 -0.496 0.000 0.748 299 L CB -0.585 41.016 42.059 -0.763 0.000 0.891 299 L HN 0.286 nan 8.230 nan 0.000 0.431 300 K N -0.550 119.758 120.400 -0.154 0.000 2.032 300 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 300 K C 1.997 178.571 176.600 -0.042 0.000 1.048 300 K CA 1.439 57.693 56.287 -0.056 0.000 0.927 300 K CB -0.338 32.114 32.500 -0.079 0.000 0.712 300 K HN 0.093 nan 8.250 nan 0.000 0.441 301 V N 1.765 121.663 119.914 -0.026 0.000 2.407 301 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 301 V C 1.998 178.066 176.094 -0.044 0.000 1.055 301 V CA 1.525 63.803 62.300 -0.036 0.000 1.049 301 V CB -0.378 31.433 31.823 -0.020 0.000 0.662 301 V HN 0.292 nan 8.190 nan 0.000 0.455 302 L N 0.171 121.360 121.223 -0.057 0.000 2.599 302 L HA 0.279 4.619 4.340 -0.001 0.000 0.230 302 L C 1.480 178.312 176.870 -0.063 0.000 1.141 302 L CA 0.537 55.324 54.840 -0.087 0.000 0.877 302 L CB -0.668 41.282 42.059 -0.182 0.000 1.009 302 L HN 0.397 nan 8.230 nan 0.000 0.447 303 A N -0.254 122.547 122.820 -0.031 0.000 2.745 303 A HA -0.297 4.023 4.320 -0.001 0.000 0.296 303 A C 0.693 178.391 177.584 0.191 0.000 1.500 303 A CA 0.846 52.931 52.037 0.081 0.000 0.766 303 A CB -2.432 16.606 19.000 0.062 0.000 1.030 303 A HN 0.537 nan 8.150 nan 0.000 0.489 304 F N -2.380 117.533 119.950 -0.061 0.000 2.973 304 F HA -0.209 4.317 4.527 -0.001 0.000 0.299 304 F C 0.356 176.105 175.800 -0.085 0.000 0.737 304 F CA 1.451 59.410 58.000 -0.069 0.000 1.151 304 F CB -1.167 37.820 39.000 -0.023 0.000 1.440 304 F HN 0.552 nan 8.300 nan 0.000 0.367 305 D N 1.959 122.369 120.400 0.017 0.000 2.483 305 D HA 0.311 4.951 4.640 -0.001 0.000 0.220 305 D C 1.167 177.387 176.300 -0.134 0.000 1.173 305 D CA 0.026 54.017 54.000 -0.014 0.000 0.964 305 D CB 0.329 41.128 40.800 -0.002 0.000 1.046 305 D HN 0.342 nan 8.370 nan 0.000 0.517 306 L N 0.403 121.507 121.223 -0.199 0.000 2.664 306 L HA 0.201 4.541 4.340 -0.001 0.000 0.233 306 L C 1.444 178.006 176.870 -0.512 0.000 1.113 306 L CA 0.018 54.594 54.840 -0.440 0.000 0.896 306 L CB 0.374 42.082 42.059 -0.585 0.000 1.163 306 L HN 0.158 nan 8.230 nan 0.000 0.497 307 A N 1.353 123.985 122.820 -0.314 0.000 3.033 307 A HA 0.547 4.866 4.320 -0.001 0.000 0.250 307 A C 0.857 178.411 177.584 -0.049 0.000 1.633 307 A CA -0.151 51.788 52.037 -0.164 0.000 1.290 307 A CB -0.734 18.361 19.000 0.159 0.000 1.048 307 A HN 0.217 nan 8.150 nan 0.000 0.648 308 A N 1.442 124.228 122.820 -0.058 0.000 2.388 308 A HA 0.602 4.922 4.320 -0.001 0.000 0.257 308 A C -2.461 175.105 177.584 -0.030 0.000 1.095 308 A CA -1.300 50.729 52.037 -0.014 0.000 0.791 308 A CB -0.083 18.939 19.000 0.037 0.000 1.029 308 A HN 0.402 nan 8.150 nan 0.000 0.489 309 P HA 0.320 nan 4.420 nan 0.000 0.271 309 P C 0.074 177.375 177.300 0.003 0.000 1.218 309 P CA 0.070 63.134 63.100 -0.061 0.000 0.780 309 P CB 1.019 32.700 31.700 -0.033 0.000 0.901 310 T N -1.527 113.004 114.554 -0.038 0.000 2.858 310 T HA 0.472 4.822 4.350 -0.001 0.000 0.285 310 T C 1.196 175.917 174.700 0.036 0.000 1.052 310 T CA -0.763 61.344 62.100 0.012 0.000 1.009 310 T CB 0.547 69.380 68.868 -0.057 0.000 1.241 310 T HN 0.099 nan 8.240 nan 0.000 0.542 311 I N 0.701 121.291 120.570 0.032 0.000 2.226 311 I HA -0.119 4.051 4.170 -0.001 0.000 0.245 311 I C 2.625 178.618 176.117 -0.208 0.000 1.100 311 I CA 1.331 62.632 61.300 0.002 0.000 1.374 311 I CB -0.485 37.568 38.000 0.088 0.000 1.057 311 I HN 0.690 nan 8.210 nan 0.000 0.413 312 N N 0.496 118.897 118.700 -0.498 0.000 2.149 312 N HA -0.225 4.514 4.740 -0.001 0.000 0.188 312 N C 1.834 177.129 175.510 -0.360 0.000 1.019 312 N CA 1.245 54.020 53.050 -0.458 0.000 0.857 312 N CB 0.033 38.210 38.487 -0.516 0.000 0.997 312 N HN 0.357 nan 8.380 nan 0.000 0.426 313 Q N -1.581 118.021 119.800 -0.331 0.000 2.230 313 Q HA -0.055 4.284 4.340 -0.001 0.000 0.202 313 Q C 1.077 176.751 176.000 -0.543 0.000 0.963 313 Q CA 0.826 56.392 55.803 -0.395 0.000 0.866 313 Q CB 0.048 28.534 28.738 -0.420 0.000 0.931 313 Q HN 0.444 nan 8.270 nan 0.000 0.452 314 F N 0.072 119.779 119.950 -0.405 0.000 2.262 314 F HA -0.030 4.496 4.527 -0.001 0.000 0.292 314 F C 1.944 177.112 175.800 -1.053 0.000 1.081 314 F CA 0.521 58.117 58.000 -0.673 0.000 1.355 314 F CB -0.225 38.426 39.000 -0.582 0.000 1.069 314 F HN -0.035 nan 8.300 nan 0.000 0.506 315 L N 0.034 120.883 121.223 -0.624 0.000 2.043 315 L HA -0.275 4.064 4.340 -0.001 0.000 0.212 315 L C 2.660 178.814 176.870 -1.193 0.000 1.075 315 L CA 2.095 56.432 54.840 -0.839 0.000 0.752 315 L CB -1.096 40.528 42.059 -0.725 0.000 0.891 315 L HN 0.334 nan 8.230 nan 0.000 0.432 316 T N -3.882 110.200 114.554 -0.786 0.000 2.904 316 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 316 T C 1.728 176.275 174.700 -0.256 0.000 1.059 316 T CA 0.893 62.693 62.100 -0.501 0.000 1.137 316 T CB -0.222 68.505 68.868 -0.235 0.000 0.879 316 T HN 0.386 nan 8.240 nan 0.000 0.467 317 Q N -0.278 119.363 119.800 -0.265 0.000 2.079 317 Q HA -0.070 4.270 4.340 -0.001 0.000 0.200 317 Q C 2.158 178.185 176.000 0.045 0.000 0.974 317 Q CA 1.400 57.154 55.803 -0.081 0.000 0.840 317 Q CB -0.304 28.406 28.738 -0.047 0.000 0.898 317 Q HN 0.576 nan 8.270 nan 0.000 0.430 318 Y N -0.482 119.697 120.300 -0.202 0.000 2.200 318 Y HA -0.166 4.384 4.550 -0.001 0.000 0.290 318 Y C 2.046 177.767 175.900 -0.297 0.000 1.137 318 Y CA 0.225 58.115 58.100 -0.349 0.000 1.163 318 Y CB -0.780 37.402 38.460 -0.463 0.000 0.988 318 Y HN 0.098 nan 8.280 nan 0.000 0.518 319 F N -0.120 119.667 119.950 -0.273 0.000 2.287 319 F HA -0.214 4.313 4.527 -0.001 0.000 0.301 319 F C 2.103 177.920 175.800 0.028 0.000 1.069 319 F CA 0.615 58.518 58.000 -0.163 0.000 1.372 319 F CB -1.373 37.588 39.000 -0.066 0.000 1.056 319 F HN 0.094 nan 8.300 nan 0.000 0.523 320 L N -1.358 120.022 121.223 0.262 0.000 2.313 320 L HA -0.148 4.192 4.340 -0.001 0.000 0.214 320 L C 2.018 178.997 176.870 0.183 0.000 1.119 320 L CA 0.802 55.757 54.840 0.192 0.000 0.809 320 L CB -0.670 41.464 42.059 0.125 0.000 0.933 320 L HN 0.242 nan 8.230 nan 0.000 0.449 321 H N -0.588 118.528 119.070 0.077 0.000 2.547 321 H HA 0.085 4.641 4.556 -0.001 0.000 0.266 321 H C 0.538 175.943 175.328 0.129 0.000 0.988 321 H CA -0.322 55.766 56.048 0.066 0.000 1.147 321 H CB 0.302 30.076 29.762 0.021 0.000 1.365 321 H HN 0.467 nan 8.280 nan 0.000 0.589 322 Q N 1.404 121.388 119.800 0.307 0.000 2.479 322 Q HA 0.020 4.360 4.340 -0.001 0.000 0.267 322 Q C -0.060 176.006 176.000 0.111 0.000 1.071 322 Q CA 0.617 56.560 55.803 0.234 0.000 0.935 322 Q CB 0.637 29.503 28.738 0.214 0.000 1.295 322 Q HN 0.192 nan 8.270 nan 0.000 0.476 323 Q N 1.945 121.787 119.800 0.070 0.000 2.759 323 Q HA 0.270 4.609 4.340 -0.001 0.000 0.225 323 Q C -2.537 173.472 176.000 0.016 0.000 0.823 323 Q CA -1.045 54.777 55.803 0.032 0.000 0.828 323 Q CB 0.834 29.582 28.738 0.017 0.000 1.425 323 Q HN 0.432 nan 8.270 nan 0.000 0.449 324 P HA 0.660 nan 4.420 nan 0.000 0.323 324 P C -0.910 176.406 177.300 0.027 0.000 1.309 324 P CA -0.718 62.392 63.100 0.017 0.000 0.739 324 P CB 0.425 32.129 31.700 0.007 0.000 1.454 325 A N 0.792 123.625 122.820 0.022 0.000 2.362 325 A HA 0.276 4.596 4.320 -0.001 0.000 0.276 325 A C 0.273 177.846 177.584 -0.017 0.000 1.153 325 A CA -0.425 51.620 52.037 0.013 0.000 0.813 325 A CB -0.579 18.430 19.000 0.015 0.000 1.081 325 A HN 0.579 nan 8.150 nan 0.000 0.507 326 N N 2.205 120.880 118.700 -0.041 0.000 2.392 326 N HA 0.163 4.903 4.740 -0.001 0.000 0.283 326 N C 0.564 175.990 175.510 -0.139 0.000 1.003 326 N CA -0.536 52.472 53.050 -0.069 0.000 0.892 326 N CB 1.562 40.018 38.487 -0.052 0.000 1.193 326 N HN 0.540 nan 8.380 nan 0.000 0.487 327 C N 2.984 122.182 119.300 -0.170 0.000 2.457 327 C HA 0.015 4.475 4.460 -0.001 0.000 0.278 327 C C 2.360 177.067 174.990 -0.473 0.000 1.309 327 C CA 0.509 59.332 59.018 -0.325 0.000 1.735 327 C CB -0.434 27.101 27.740 -0.341 0.000 1.992 327 C HN 0.743 nan 8.230 nan 0.000 0.493 328 K N 0.617 120.820 120.400 -0.328 0.000 2.097 328 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 328 K C 1.903 178.446 176.600 -0.094 0.000 1.050 328 K CA 1.091 57.261 56.287 -0.195 0.000 0.938 328 K CB -0.244 32.214 32.500 -0.069 0.000 0.718 328 K HN 0.343 nan 8.250 nan 0.000 0.442 329 V N 1.872 121.730 119.914 -0.093 0.000 2.261 329 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 329 V C 2.059 178.115 176.094 -0.064 0.000 1.047 329 V CA 1.790 64.067 62.300 -0.039 0.000 1.015 329 V CB -0.440 31.366 31.823 -0.028 0.000 0.642 329 V HN 0.332 nan 8.190 nan 0.000 0.446 330 E N 0.257 120.295 120.200 -0.269 0.000 2.023 330 E HA -0.211 4.138 4.350 -0.001 0.000 0.196 330 E C 2.442 179.038 176.600 -0.006 0.000 1.003 330 E CA 1.758 57.834 56.400 -0.540 0.000 0.809 330 E CB -0.322 28.949 29.700 -0.716 0.000 0.755 330 E HN 0.480 nan 8.360 nan 0.000 0.449 331 S N 0.880 116.620 115.700 0.067 0.000 2.387 331 S HA -0.182 4.287 4.470 -0.001 0.000 0.230 331 S C 1.881 176.642 174.600 0.268 0.000 1.035 331 S CA 0.976 59.356 58.200 0.301 0.000 1.014 331 S CB -0.215 63.200 63.200 0.359 0.000 0.836 331 S HN 0.154 nan 8.310 nan 0.000 0.466 332 L N 1.538 122.850 121.223 0.149 0.000 2.131 332 L HA 0.208 4.547 4.340 -0.001 0.000 0.206 332 L C 2.244 179.202 176.870 0.146 0.000 1.087 332 L CA 1.692 56.604 54.840 0.119 0.000 0.767 332 L CB -1.039 41.071 42.059 0.084 0.000 0.917 332 L HN 0.208 nan 8.230 nan 0.000 0.441 333 A N -0.649 122.305 122.820 0.222 0.000 2.015 333 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 333 A C 2.182 179.910 177.584 0.240 0.000 1.163 333 A CA 1.761 53.980 52.037 0.303 0.000 0.646 333 A CB -0.479 18.882 19.000 0.600 0.000 0.806 333 A HN 0.492 nan 8.150 nan 0.000 0.448 334 M N -1.801 117.967 119.600 0.279 0.000 2.132 334 M HA -0.056 4.424 4.480 -0.001 0.000 0.263 334 M C 2.189 178.459 176.300 -0.050 0.000 1.065 334 M CA 1.344 56.769 55.300 0.208 0.000 1.122 334 M CB -0.975 31.841 32.600 0.361 0.000 1.365 334 M HN 0.569 nan 8.290 nan 0.000 0.411 335 F N 1.897 121.552 119.950 -0.491 0.000 2.126 335 F HA -0.202 4.324 4.527 -0.001 0.000 0.299 335 F C 1.962 177.449 175.800 -0.522 0.000 1.096 335 F CA 1.594 59.014 58.000 -0.967 0.000 1.255 335 F CB -0.419 37.993 39.000 -0.979 0.000 0.997 335 F HN -0.017 nan 8.300 nan 0.000 0.479 336 L N -0.152 120.777 121.223 -0.491 0.000 2.056 336 L HA -0.064 4.276 4.340 -0.001 0.000 0.207 336 L C 2.864 179.485 176.870 -0.416 0.000 1.078 336 L CA 1.199 55.706 54.840 -0.554 0.000 0.749 336 L CB -1.721 40.148 42.059 -0.316 0.000 0.901 336 L HN 0.324 nan 8.230 nan 0.000 0.433 337 G N -0.382 108.287 108.800 -0.218 0.000 2.440 337 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.218 337 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.218 337 G C 1.488 176.293 174.900 -0.159 0.000 1.154 337 G CA 0.823 45.854 45.100 -0.115 0.000 0.767 337 G HN 0.389 nan 8.290 nan 0.000 0.552 338 E N -0.230 119.845 120.200 -0.208 0.000 2.047 338 E HA 0.002 4.352 4.350 -0.001 0.000 0.191 338 E C 2.602 178.985 176.600 -0.362 0.000 0.987 338 E CA 0.344 56.593 56.400 -0.253 0.000 0.799 338 E CB -0.177 29.422 29.700 -0.170 0.000 0.752 338 E HN 0.415 nan 8.360 nan 0.000 0.449 339 L N 0.838 121.748 121.223 -0.523 0.000 2.081 339 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 339 L C 2.638 179.256 176.870 -0.421 0.000 1.080 339 L CA 1.492 56.028 54.840 -0.507 0.000 0.754 339 L CB -0.605 41.062 42.059 -0.653 0.000 0.893 339 L HN 0.259 nan 8.230 nan 0.000 0.433 340 S N -0.267 115.113 115.700 -0.534 0.000 2.469 340 S HA -0.113 4.357 4.470 -0.001 0.000 0.238 340 S C 1.841 176.255 174.600 -0.311 0.000 0.998 340 S CA 0.694 58.451 58.200 -0.739 0.000 0.957 340 S CB -0.514 62.092 63.200 -0.990 0.000 0.764 340 S HN 0.425 nan 8.310 nan 0.000 0.514 341 L N 0.565 121.640 121.223 -0.247 0.000 2.201 341 L HA 0.011 4.351 4.340 -0.001 0.000 0.212 341 L C 2.287 179.115 176.870 -0.071 0.000 1.105 341 L CA 0.612 55.358 54.840 -0.157 0.000 0.775 341 L CB -0.557 41.355 42.059 -0.245 0.000 0.913 341 L HN 0.323 nan 8.230 nan 0.000 0.440 342 I N -0.593 119.925 120.570 -0.086 0.000 2.353 342 I HA -0.123 4.047 4.170 -0.001 0.000 0.248 342 I C 0.413 176.572 176.117 0.069 0.000 1.119 342 I CA 1.199 62.480 61.300 -0.032 0.000 1.417 342 I CB -0.614 37.304 38.000 -0.137 0.000 1.078 342 I HN 0.203 nan 8.210 nan 0.000 0.421 343 D N 1.389 121.869 120.400 0.133 0.000 2.460 343 D HA 0.363 5.003 4.640 -0.001 0.000 0.232 343 D C 1.120 177.527 176.300 0.178 0.000 1.079 343 D CA -0.007 54.111 54.000 0.196 0.000 0.864 343 D CB 2.086 43.054 40.800 0.280 0.000 1.048 343 D HN -0.010 nan 8.370 nan 0.000 0.523 344 A N 2.446 125.314 122.820 0.079 0.000 1.940 344 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 344 A C 1.041 178.598 177.584 -0.045 0.000 1.176 344 A CA 1.231 53.277 52.037 0.015 0.000 0.631 344 A CB 0.056 19.012 19.000 -0.073 0.000 0.814 344 A HN 0.416 nan 8.150 nan 0.000 0.446 345 D N -1.332 119.031 120.400 -0.061 0.000 2.392 345 D HA 0.345 4.984 4.640 -0.001 0.000 0.228 345 D C -1.949 174.264 176.300 -0.145 0.000 1.074 345 D CA -2.007 51.918 54.000 -0.125 0.000 0.838 345 D CB 1.682 42.417 40.800 -0.108 0.000 1.067 345 D HN 0.105 nan 8.370 nan 0.000 0.511 346 P HA 0.006 nan 4.420 nan 0.000 0.252 346 P C 0.915 177.958 177.300 -0.428 0.000 1.211 346 P CA 0.129 62.979 63.100 -0.417 0.000 0.824 346 P CB 0.259 31.667 31.700 -0.488 0.000 1.077 347 Y N 0.634 120.926 120.300 -0.012 0.000 2.384 347 Y HA -0.090 4.459 4.550 -0.001 0.000 0.289 347 Y C 2.391 178.273 175.900 -0.031 0.000 1.152 347 Y CA 0.706 58.835 58.100 0.048 0.000 1.258 347 Y CB -1.385 37.126 38.460 0.084 0.000 0.979 347 Y HN -0.131 nan 8.280 nan 0.000 0.549 348 L N -0.171 121.061 121.223 0.015 0.000 2.353 348 L HA -0.218 4.122 4.340 -0.001 0.000 0.220 348 L C 1.972 178.782 176.870 -0.099 0.000 1.133 348 L CA 1.270 56.106 54.840 -0.008 0.000 0.798 348 L CB -0.363 41.685 42.059 -0.020 0.000 0.922 348 L HN 0.256 nan 8.230 nan 0.000 0.445 349 K N -0.879 119.347 120.400 -0.290 0.000 2.296 349 K HA -0.045 4.275 4.320 -0.001 0.000 0.200 349 K C -0.235 176.139 176.600 -0.377 0.000 1.048 349 K CA 0.576 56.610 56.287 -0.422 0.000 0.966 349 K CB 0.102 32.191 32.500 -0.685 0.000 0.754 349 K HN 0.089 nan 8.250 nan 0.000 0.466 350 Y N 0.862 121.163 120.300 0.002 0.000 2.334 350 Y HA 0.284 4.834 4.550 -0.001 0.000 0.328 350 Y C 0.467 176.369 175.900 0.004 0.000 1.130 350 Y CA -1.211 56.885 58.100 -0.006 0.000 1.163 350 Y CB 0.605 39.076 38.460 0.018 0.000 1.207 350 Y HN -0.189 nan 8.280 nan 0.000 0.471 351 L N 4.673 125.978 121.223 0.135 0.000 2.436 351 L HA 0.211 4.551 4.340 -0.001 0.000 0.265 351 L C -1.372 175.523 176.870 0.043 0.000 1.168 351 L CA -1.637 53.243 54.840 0.067 0.000 0.815 351 L CB 0.704 42.781 42.059 0.029 0.000 1.109 351 L HN 0.440 nan 8.230 nan 0.000 0.462 352 P HA -0.221 nan 4.420 nan 0.000 0.217 352 P C 1.519 178.784 177.300 -0.057 0.000 1.151 352 P CA 1.641 64.787 63.100 0.077 0.000 0.849 352 P CB 0.126 31.948 31.700 0.203 0.000 0.787 353 S N -1.800 113.679 115.700 -0.369 0.000 2.402 353 S HA -0.091 4.378 4.470 -0.001 0.000 0.229 353 S C 1.939 176.480 174.600 -0.098 0.000 1.021 353 S CA 1.243 59.032 58.200 -0.684 0.000 0.974 353 S CB -1.591 60.951 63.200 -1.096 0.000 0.800 353 S HN -0.034 nan 8.310 nan 0.000 0.484 354 V N 2.555 122.365 119.914 -0.173 0.000 2.255 354 V HA -0.063 4.057 4.120 -0.001 0.000 0.243 354 V C 2.483 178.441 176.094 -0.228 0.000 1.038 354 V CA 1.682 63.772 62.300 -0.350 0.000 1.008 354 V CB -0.831 30.770 31.823 -0.370 0.000 0.645 354 V HN 0.462 nan 8.190 nan 0.000 0.449 355 I N 0.829 121.334 120.570 -0.109 0.000 2.248 355 I HA -0.313 3.857 4.170 -0.001 0.000 0.248 355 I C 2.641 178.747 176.117 -0.019 0.000 1.107 355 I CA 1.621 62.881 61.300 -0.066 0.000 1.373 355 I CB -0.638 37.368 38.000 0.009 0.000 1.055 355 I HN 0.326 nan 8.210 nan 0.000 0.418 356 A N 0.791 123.643 122.820 0.052 0.000 1.873 356 A HA -0.108 4.212 4.320 -0.001 0.000 0.215 356 A C 2.600 180.393 177.584 0.347 0.000 1.186 356 A CA 1.736 53.880 52.037 0.179 0.000 0.616 356 A CB -0.811 18.290 19.000 0.169 0.000 0.823 356 A HN 0.418 nan 8.150 nan 0.000 0.442 357 A N 0.054 123.035 122.820 0.269 0.000 1.865 357 A HA 0.098 4.417 4.320 -0.001 0.000 0.217 357 A C 2.558 180.044 177.584 -0.165 0.000 1.191 357 A CA 2.467 54.438 52.037 -0.110 0.000 0.623 357 A CB -1.242 17.344 19.000 -0.689 0.000 0.826 357 A HN 1.135 nan 8.150 nan 0.000 0.444 358 A N -0.162 122.528 122.820 -0.217 0.000 1.892 358 A HA 0.058 4.377 4.320 -0.001 0.000 0.218 358 A C 2.540 180.153 177.584 0.048 0.000 1.188 358 A CA 2.591 54.539 52.037 -0.147 0.000 0.631 358 A CB -1.184 17.695 19.000 -0.202 0.000 0.822 358 A HN 1.222 nan 8.150 nan 0.000 0.447 359 A N -1.668 121.203 122.820 0.086 0.000 1.972 359 A HA -0.021 4.299 4.320 -0.001 0.000 0.219 359 A C 2.020 179.792 177.584 0.313 0.000 1.169 359 A CA 1.719 53.838 52.037 0.137 0.000 0.635 359 A CB -0.618 18.440 19.000 0.096 0.000 0.810 359 A HN 0.639 nan 8.150 nan 0.000 0.446 360 F N 0.001 120.105 119.950 0.256 0.000 2.098 360 F HA -0.034 4.493 4.527 -0.001 0.000 0.294 360 F C 2.118 178.121 175.800 0.338 0.000 1.107 360 F CA 1.631 59.860 58.000 0.382 0.000 1.234 360 F CB -1.062 38.280 39.000 0.569 0.000 1.002 360 F HN 0.499 nan 8.300 nan 0.000 0.472 361 H N -0.142 119.030 119.070 0.170 0.000 2.251 361 H HA -0.234 4.321 4.556 -0.001 0.000 0.294 361 H C 2.214 177.580 175.328 0.063 0.000 1.078 361 H CA 2.712 58.795 56.048 0.058 0.000 1.246 361 H CB -0.747 29.036 29.762 0.035 0.000 1.358 361 H HN 0.249 nan 8.280 nan 0.000 0.488 362 L N 0.494 121.850 121.223 0.221 0.000 2.089 362 L HA -0.157 4.182 4.340 -0.001 0.000 0.213 362 L C 2.338 179.305 176.870 0.162 0.000 1.079 362 L CA 2.127 57.081 54.840 0.189 0.000 0.758 362 L CB -1.254 40.926 42.059 0.201 0.000 0.891 362 L HN 0.502 nan 8.230 nan 0.000 0.433 363 A N -1.792 121.105 122.820 0.128 0.000 2.016 363 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 363 A C 2.092 179.705 177.584 0.048 0.000 1.162 363 A CA 1.134 53.244 52.037 0.123 0.000 0.662 363 A CB -0.523 18.577 19.000 0.167 0.000 0.812 363 A HN 0.399 nan 8.150 nan 0.000 0.450 364 L N -1.635 119.542 121.223 -0.077 0.000 1.993 364 L HA -0.034 4.306 4.340 -0.001 0.000 0.206 364 L C 2.244 179.055 176.870 -0.097 0.000 1.074 364 L CA 2.131 56.866 54.840 -0.176 0.000 0.746 364 L CB -1.227 40.593 42.059 -0.399 0.000 0.896 364 L HN 0.554 nan 8.230 nan 0.000 0.435 365 Y N 0.180 120.316 120.300 -0.273 0.000 2.030 365 Y HA -0.422 4.127 4.550 -0.001 0.000 0.272 365 Y C 2.477 178.339 175.900 -0.065 0.000 1.185 365 Y CA 2.796 60.779 58.100 -0.194 0.000 1.120 365 Y CB -0.599 37.725 38.460 -0.228 0.000 0.955 365 Y HN 0.243 nan 8.280 nan 0.000 0.495 366 T N -0.562 114.190 114.554 0.329 0.000 2.699 366 T HA -0.206 4.144 4.350 -0.001 0.000 0.268 366 T C 1.813 176.577 174.700 0.106 0.000 1.036 366 T CA 1.928 64.194 62.100 0.277 0.000 1.147 366 T CB -0.627 68.429 68.868 0.312 0.000 0.862 366 T HN 0.271 nan 8.240 nan 0.000 0.446 367 V N 1.086 121.031 119.914 0.052 0.000 2.685 367 V HA -0.001 4.118 4.120 -0.001 0.000 0.244 367 V C 2.701 178.776 176.094 -0.032 0.000 1.054 367 V CA 1.732 64.041 62.300 0.015 0.000 1.076 367 V CB -0.317 31.514 31.823 0.013 0.000 0.725 367 V HN 0.708 nan 8.190 nan 0.000 0.467 368 T N -4.160 110.352 114.554 -0.069 0.000 2.999 368 T HA 0.400 4.749 4.350 -0.001 0.000 0.247 368 T C 1.583 176.196 174.700 -0.146 0.000 1.012 368 T CA 1.198 63.244 62.100 -0.090 0.000 1.048 368 T CB 1.103 69.921 68.868 -0.083 0.000 1.020 368 T HN 0.863 nan 8.240 nan 0.000 0.478 369 G N 1.121 109.784 108.800 -0.227 0.000 2.195 369 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.224 369 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.224 369 G C 0.017 174.730 174.900 -0.312 0.000 0.990 369 G CA 0.030 44.901 45.100 -0.382 0.000 0.639 369 G HN 0.707 nan 8.290 nan 0.000 0.514 370 Q N 0.284 119.966 119.800 -0.197 0.000 2.414 370 Q HA 0.651 4.991 4.340 -0.001 0.000 0.206 370 Q C 0.418 176.335 176.000 -0.140 0.000 1.058 370 Q CA 0.527 56.249 55.803 -0.136 0.000 1.025 370 Q CB 1.073 29.747 28.738 -0.107 0.000 1.196 370 Q HN 0.289 nan 8.270 nan 0.000 0.586 371 S N -1.001 114.663 115.700 -0.061 0.000 2.709 371 S HA 0.286 4.755 4.470 -0.001 0.000 0.302 371 S C -1.607 173.078 174.600 0.140 0.000 1.127 371 S CA -0.842 57.378 58.200 0.034 0.000 0.905 371 S CB 0.697 64.023 63.200 0.210 0.000 1.151 371 S HN 0.659 nan 8.310 nan 0.000 0.510 372 W N 5.192 126.627 121.300 0.225 0.000 2.715 372 W HA 0.136 4.795 4.660 -0.001 0.000 0.351 372 W C -2.389 174.181 176.519 0.084 0.000 1.406 372 W CA -1.086 56.352 57.345 0.156 0.000 1.354 372 W CB 0.122 29.706 29.460 0.207 0.000 1.453 372 W HN 0.464 nan 8.180 nan 0.000 0.572 373 P HA -0.081 nan 4.420 nan 0.000 0.272 373 P C 0.289 177.398 177.300 -0.318 0.000 1.223 373 P CA 0.402 63.373 63.100 -0.214 0.000 0.784 373 P CB 1.008 32.623 31.700 -0.141 0.000 0.923 374 E N 1.806 121.921 120.200 -0.141 0.000 2.150 374 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 374 E C 1.827 178.360 176.600 -0.112 0.000 0.985 374 E CA 1.918 58.257 56.400 -0.101 0.000 0.814 374 E CB -0.663 29.018 29.700 -0.033 0.000 0.752 374 E HN 0.461 nan 8.360 nan 0.000 0.466 375 S N 0.441 116.095 115.700 -0.076 0.000 2.365 375 S HA -0.224 4.245 4.470 -0.001 0.000 0.225 375 S C 2.060 176.639 174.600 -0.036 0.000 1.039 375 S CA 1.490 59.700 58.200 0.018 0.000 1.033 375 S CB -0.772 62.502 63.200 0.123 0.000 0.887 375 S HN 0.341 nan 8.310 nan 0.000 0.447 376 L N 1.038 122.067 121.223 -0.323 0.000 2.275 376 L HA 0.001 4.340 4.340 -0.001 0.000 0.215 376 L C 2.508 179.098 176.870 -0.467 0.000 1.119 376 L CA 0.453 54.864 54.840 -0.716 0.000 0.790 376 L CB -0.505 40.667 42.059 -1.477 0.000 0.919 376 L HN 0.245 nan 8.230 nan 0.000 0.443 377 V N -0.893 118.820 119.914 -0.335 0.000 2.379 377 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 377 V C 2.490 178.592 176.094 0.012 0.000 1.044 377 V CA 1.349 63.642 62.300 -0.012 0.000 1.036 377 V CB -0.366 31.476 31.823 0.032 0.000 0.664 377 V HN 0.440 nan 8.190 nan 0.000 0.453 378 Q N 0.046 119.829 119.800 -0.028 0.000 2.079 378 Q HA -0.178 4.161 4.340 -0.001 0.000 0.200 378 Q C 2.264 178.253 176.000 -0.018 0.000 0.974 378 Q CA 1.582 57.382 55.803 -0.005 0.000 0.840 378 Q CB -0.344 28.395 28.738 0.002 0.000 0.898 378 Q HN 0.607 nan 8.270 nan 0.000 0.430 379 K N 0.212 120.581 120.400 -0.053 0.000 1.973 379 K HA -0.140 4.179 4.320 -0.001 0.000 0.212 379 K C 2.160 178.674 176.600 -0.144 0.000 1.047 379 K CA 2.028 58.246 56.287 -0.115 0.000 0.937 379 K CB -0.131 32.267 32.500 -0.168 0.000 0.721 379 K HN 0.346 nan 8.250 nan 0.000 0.440 380 T N -2.966 111.524 114.554 -0.107 0.000 2.904 380 T HA 0.049 4.398 4.350 -0.001 0.000 0.267 380 T C 1.443 175.984 174.700 -0.265 0.000 1.059 380 T CA 1.147 63.175 62.100 -0.120 0.000 1.137 380 T CB -0.358 68.521 68.868 0.018 0.000 0.879 380 T HN 0.506 nan 8.240 nan 0.000 0.467 381 G N 0.549 109.309 108.800 -0.066 0.000 2.153 381 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.252 381 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.252 381 G C -0.304 174.665 174.900 0.115 0.000 0.994 381 G CA 0.226 45.324 45.100 -0.004 0.000 0.698 381 G HN 0.609 nan 8.290 nan 0.000 0.521 382 Y N 1.532 121.953 120.300 0.202 0.000 2.335 382 Y HA 0.598 5.147 4.550 -0.001 0.000 0.339 382 Y C 1.115 177.165 175.900 0.249 0.000 0.987 382 Y CA -0.977 57.213 58.100 0.150 0.000 1.140 382 Y CB 1.305 39.802 38.460 0.062 0.000 1.173 382 Y HN 0.323 nan 8.280 nan 0.000 0.486 383 T N -0.477 114.226 114.554 0.247 0.000 2.945 383 T HA 0.390 4.740 4.350 -0.001 0.000 0.286 383 T C 0.902 175.580 174.700 -0.035 0.000 1.025 383 T CA -0.838 61.368 62.100 0.178 0.000 1.039 383 T CB 1.190 70.130 68.868 0.120 0.000 1.068 383 T HN 0.352 nan 8.240 nan 0.000 0.497 384 L N 0.412 121.615 121.223 -0.033 0.000 2.261 384 L HA 0.015 4.355 4.340 -0.001 0.000 0.216 384 L C 2.671 179.434 176.870 -0.179 0.000 1.114 384 L CA 1.370 56.084 54.840 -0.209 0.000 0.777 384 L CB -1.088 40.881 42.059 -0.149 0.000 0.910 384 L HN 0.759 nan 8.230 nan 0.000 0.440 385 E N -0.270 119.878 120.200 -0.087 0.000 2.047 385 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 385 E C 2.278 178.816 176.600 -0.102 0.000 0.987 385 E CA 1.851 58.206 56.400 -0.075 0.000 0.799 385 E CB -0.179 29.506 29.700 -0.026 0.000 0.752 385 E HN 0.577 nan 8.360 nan 0.000 0.449 386 T N -0.824 113.671 114.554 -0.099 0.000 2.904 386 T HA -0.049 4.300 4.350 -0.001 0.000 0.267 386 T C 1.835 176.395 174.700 -0.234 0.000 1.059 386 T CA 0.798 62.826 62.100 -0.121 0.000 1.137 386 T CB -0.246 68.586 68.868 -0.061 0.000 0.879 386 T HN 0.093 nan 8.240 nan 0.000 0.467 387 L N 0.526 121.555 121.223 -0.323 0.000 2.552 387 L HA 0.154 4.493 4.340 -0.001 0.000 0.227 387 L C 2.715 179.371 176.870 -0.356 0.000 1.146 387 L CA 0.592 55.172 54.840 -0.434 0.000 0.858 387 L CB -0.513 41.199 42.059 -0.579 0.000 0.969 387 L HN 0.285 nan 8.230 nan 0.000 0.451 388 K N 1.137 121.380 120.400 -0.262 0.000 2.009 388 K HA -0.164 4.156 4.320 -0.001 0.000 0.210 388 K C -0.470 176.019 176.600 -0.185 0.000 1.049 388 K CA 1.495 57.656 56.287 -0.210 0.000 0.929 388 K CB -0.657 31.754 32.500 -0.148 0.000 0.714 388 K HN 0.130 nan 8.250 nan 0.000 0.440 389 P HA -0.193 nan 4.420 nan 0.000 0.214 389 P C 1.599 178.784 177.300 -0.192 0.000 1.163 389 P CA 1.221 64.263 63.100 -0.098 0.000 0.889 389 P CB -0.139 31.556 31.700 -0.007 0.000 0.790 390 C N -1.148 117.851 119.300 -0.502 0.000 2.446 390 C HA -0.048 4.412 4.460 -0.001 0.000 0.277 390 C C 2.506 177.290 174.990 -0.344 0.000 1.275 390 C CA 0.387 58.891 59.018 -0.856 0.000 1.727 390 C CB -2.028 24.955 27.740 -1.262 0.000 2.010 390 C HN 0.084 nan 8.230 nan 0.000 0.486 391 L N 1.007 122.058 121.223 -0.286 0.000 2.079 391 L HA -0.052 4.287 4.340 -0.001 0.000 0.210 391 L C 2.308 179.142 176.870 -0.059 0.000 1.081 391 L CA 1.859 56.598 54.840 -0.168 0.000 0.752 391 L CB -0.952 40.965 42.059 -0.237 0.000 0.896 391 L HN 0.394 nan 8.230 nan 0.000 0.433 392 L N -1.120 120.059 121.223 -0.072 0.000 1.976 392 L HA -0.232 4.108 4.340 -0.001 0.000 0.209 392 L C 2.354 179.262 176.870 0.063 0.000 1.071 392 L CA 1.592 56.430 54.840 -0.004 0.000 0.746 392 L CB -0.972 41.071 42.059 -0.027 0.000 0.890 392 L HN 0.238 nan 8.230 nan 0.000 0.432 393 D N 0.158 120.582 120.400 0.039 0.000 2.133 393 D HA -0.227 4.412 4.640 -0.001 0.000 0.192 393 D C 2.120 178.539 176.300 0.199 0.000 1.001 393 D CA 1.408 55.451 54.000 0.072 0.000 0.844 393 D CB -0.175 40.629 40.800 0.007 0.000 0.944 393 D HN 0.107 nan 8.370 nan 0.000 0.447 394 L N 0.614 121.970 121.223 0.221 0.000 2.046 394 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 394 L C 2.291 179.285 176.870 0.207 0.000 1.077 394 L CA 1.709 56.686 54.840 0.228 0.000 0.747 394 L CB -0.701 41.417 42.059 0.098 0.000 0.896 394 L HN 0.210 nan 8.230 nan 0.000 0.432 395 H N -1.019 118.112 119.070 0.102 0.000 2.321 395 H HA -0.180 4.376 4.556 -0.001 0.000 0.300 395 H C 2.121 177.522 175.328 0.120 0.000 1.087 395 H CA 2.043 58.161 56.048 0.117 0.000 1.319 395 H CB 0.302 30.083 29.762 0.032 0.000 1.379 395 H HN 0.485 nan 8.280 nan 0.000 0.501 396 Q N -0.326 119.534 119.800 0.101 0.000 2.014 396 Q HA -0.139 4.200 4.340 -0.001 0.000 0.207 396 Q C 2.328 178.364 176.000 0.059 0.000 0.993 396 Q CA 2.467 58.297 55.803 0.045 0.000 0.850 396 Q CB -0.014 28.767 28.738 0.073 0.000 0.916 396 Q HN 0.469 nan 8.270 nan 0.000 0.417 397 T N 0.348 114.984 114.554 0.136 0.000 2.699 397 T HA -0.221 4.129 4.350 -0.001 0.000 0.268 397 T C 1.458 176.250 174.700 0.153 0.000 1.036 397 T CA 1.467 63.664 62.100 0.161 0.000 1.147 397 T CB -0.507 68.489 68.868 0.213 0.000 0.862 397 T HN 0.332 nan 8.240 nan 0.000 0.446 398 Y N 1.903 122.179 120.300 -0.041 0.000 2.128 398 Y HA -0.056 4.493 4.550 -0.001 0.000 0.284 398 Y C 2.089 177.961 175.900 -0.047 0.000 1.154 398 Y CA 0.677 58.750 58.100 -0.044 0.000 1.149 398 Y CB -0.965 37.460 38.460 -0.058 0.000 0.976 398 Y HN 0.188 nan 8.280 nan 0.000 0.505 399 L N -0.373 120.796 121.223 -0.089 0.000 2.012 399 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 399 L C 2.364 179.217 176.870 -0.029 0.000 1.073 399 L CA 1.804 56.538 54.840 -0.176 0.000 0.748 399 L CB -0.471 41.456 42.059 -0.219 0.000 0.891 399 L HN 0.041 nan 8.230 nan 0.000 0.431 400 R N -0.402 120.118 120.500 0.033 0.000 2.313 400 R HA 0.082 4.421 4.340 -0.001 0.000 0.199 400 R C 2.249 178.623 176.300 0.124 0.000 0.958 400 R CA 0.476 56.616 56.100 0.066 0.000 1.047 400 R CB -0.206 30.133 30.300 0.065 0.000 0.955 400 R HN 0.300 nan 8.270 nan 0.000 0.481 401 A N 2.613 125.528 122.820 0.159 0.000 1.896 401 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 401 A C -0.444 177.252 177.584 0.187 0.000 1.206 401 A CA 1.468 53.623 52.037 0.197 0.000 0.647 401 A CB -1.347 17.823 19.000 0.283 0.000 0.828 401 A HN 0.175 nan 8.150 nan 0.000 0.455 402 P HA -0.021 nan 4.420 nan 0.000 0.233 402 P C 0.954 178.320 177.300 0.109 0.000 1.167 402 P CA 0.990 64.164 63.100 0.124 0.000 0.770 402 P CB 0.093 31.848 31.700 0.092 0.000 0.837 403 Q N -2.290 117.574 119.800 0.106 0.000 2.402 403 Q HA 0.011 4.351 4.340 -0.001 0.000 0.206 403 Q C 0.853 176.910 176.000 0.094 0.000 0.919 403 Q CA 0.262 56.112 55.803 0.078 0.000 0.923 403 Q CB -0.783 27.982 28.738 0.044 0.000 1.048 403 Q HN 0.361 nan 8.270 nan 0.000 0.515 404 H N -0.083 119.016 119.070 0.049 0.000 3.001 404 H HA 0.032 4.587 4.556 -0.001 0.000 0.334 404 H C 0.977 176.332 175.328 0.046 0.000 1.034 404 H CA 0.714 56.790 56.048 0.046 0.000 1.420 404 H CB 1.031 30.823 29.762 0.051 0.000 1.405 404 H HN 0.244 nan 8.280 nan 0.000 0.593 405 A N 4.914 127.808 122.820 0.123 0.000 1.986 405 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 405 A C 1.045 178.795 177.584 0.276 0.000 1.171 405 A CA 1.274 53.413 52.037 0.169 0.000 0.640 405 A CB -0.067 18.976 19.000 0.070 0.000 0.811 405 A HN 0.696 nan 8.150 nan 0.000 0.451 406 Q N -0.336 119.765 119.800 0.502 0.000 2.303 406 Q HA 0.441 4.781 4.340 -0.001 0.000 0.257 406 Q C -0.015 176.028 176.000 0.072 0.000 0.941 406 Q CA 0.010 55.919 55.803 0.177 0.000 0.931 406 Q CB 1.426 30.196 28.738 0.053 0.000 1.215 406 Q HN 0.365 nan 8.270 nan 0.000 0.437 407 Q N 0.668 120.520 119.800 0.087 0.000 2.118 407 Q HA 0.228 4.567 4.340 -0.001 0.000 0.219 407 Q C 0.353 176.410 176.000 0.096 0.000 0.794 407 Q CA 0.054 55.912 55.803 0.092 0.000 1.035 407 Q CB 1.046 29.847 28.738 0.104 0.000 1.177 407 Q HN 0.526 nan 8.270 nan 0.000 0.478 408 S N 0.575 116.324 115.700 0.082 0.000 2.387 408 S HA 0.046 4.516 4.470 -0.001 0.000 0.226 408 S C 1.914 176.587 174.600 0.122 0.000 1.026 408 S CA 0.533 58.788 58.200 0.092 0.000 0.972 408 S CB 0.127 63.375 63.200 0.081 0.000 0.814 408 S HN 0.348 nan 8.310 nan 0.000 0.477 409 I N 1.475 122.115 120.570 0.118 0.000 2.202 409 I HA -0.181 3.989 4.170 -0.001 0.000 0.242 409 I C 2.655 179.007 176.117 0.391 0.000 1.091 409 I CA 1.201 62.629 61.300 0.214 0.000 1.368 409 I CB -0.480 37.548 38.000 0.047 0.000 1.058 409 I HN 0.218 nan 8.210 nan 0.000 0.410 410 R N 0.651 121.352 120.500 0.336 0.000 2.083 410 R HA -0.173 4.167 4.340 -0.001 0.000 0.237 410 R C 2.292 178.718 176.300 0.209 0.000 1.137 410 R CA 1.279 57.574 56.100 0.326 0.000 0.951 410 R CB -0.324 30.123 30.300 0.245 0.000 0.851 410 R HN 0.339 nan 8.270 nan 0.000 0.434 411 E N 0.966 121.265 120.200 0.165 0.000 2.070 411 E HA -0.239 4.110 4.350 -0.001 0.000 0.197 411 E C 1.826 178.503 176.600 0.127 0.000 1.004 411 E CA 1.274 57.746 56.400 0.121 0.000 0.805 411 E CB -0.189 29.570 29.700 0.098 0.000 0.744 411 E HN 0.283 nan 8.360 nan 0.000 0.451 412 K N -0.106 120.386 120.400 0.154 0.000 2.020 412 K HA -0.179 4.140 4.320 -0.001 0.000 0.212 412 K C 1.455 178.101 176.600 0.077 0.000 1.050 412 K CA 1.411 57.757 56.287 0.097 0.000 0.929 412 K CB -0.271 32.270 32.500 0.067 0.000 0.714 412 K HN 0.104 nan 8.250 nan 0.000 0.443 413 Y N 0.883 121.226 120.300 0.070 0.000 2.471 413 Y HA 0.091 4.640 4.550 -0.001 0.000 0.321 413 Y C 1.193 177.103 175.900 0.016 0.000 1.195 413 Y CA 0.320 58.444 58.100 0.040 0.000 1.272 413 Y CB 0.296 38.684 38.460 -0.121 0.000 1.097 413 Y HN 0.068 nan 8.280 nan 0.000 0.507 414 K N -0.443 120.038 120.400 0.136 0.000 2.352 414 K HA 0.049 4.368 4.320 -0.001 0.000 0.194 414 K C 0.177 176.818 176.600 0.069 0.000 1.038 414 K CA -0.060 56.274 56.287 0.079 0.000 1.023 414 K CB 0.225 32.760 32.500 0.059 0.000 0.840 414 K HN 0.186 nan 8.250 nan 0.000 0.519 415 N N 1.093 119.842 118.700 0.082 0.000 2.441 415 N HA -0.065 4.675 4.740 -0.001 0.000 0.251 415 N C 1.033 176.535 175.510 -0.013 0.000 1.242 415 N CA 0.273 53.339 53.050 0.026 0.000 0.898 415 N CB 1.365 39.859 38.487 0.013 0.000 1.100 415 N HN 0.077 nan 8.380 nan 0.000 0.443 416 S N 2.048 117.702 115.700 -0.077 0.000 2.370 416 S HA -0.246 4.223 4.470 -0.001 0.000 0.226 416 S C 1.622 176.053 174.600 -0.283 0.000 1.033 416 S CA 1.161 59.274 58.200 -0.145 0.000 1.011 416 S CB -0.219 62.897 63.200 -0.140 0.000 0.852 416 S HN 0.704 nan 8.310 nan 0.000 0.457 417 K N 0.506 120.719 120.400 -0.311 0.000 2.163 417 K HA -0.220 4.100 4.320 -0.001 0.000 0.210 417 K C 0.672 176.926 176.600 -0.578 0.000 1.048 417 K CA 1.854 57.841 56.287 -0.500 0.000 0.928 417 K CB -0.296 31.827 32.500 -0.628 0.000 0.716 417 K HN 0.612 nan 8.250 nan 0.000 0.459 418 Y N -0.589 119.680 120.300 -0.052 0.000 2.607 418 Y HA 0.168 4.717 4.550 -0.001 0.000 0.266 418 Y C -0.487 175.609 175.900 0.326 0.000 1.178 418 Y CA -0.191 58.010 58.100 0.170 0.000 1.226 418 Y CB 0.067 38.547 38.460 0.034 0.000 1.144 418 Y HN 0.210 nan 8.280 nan 0.000 0.528 419 H N -1.610 117.517 119.070 0.095 0.000 2.862 419 H HA -0.142 4.413 4.556 -0.001 0.000 0.290 419 H C 1.681 177.051 175.328 0.070 0.000 1.211 419 H CA 0.334 56.422 56.048 0.067 0.000 1.140 419 H CB -1.655 28.148 29.762 0.069 0.000 1.341 419 H HN 0.506 nan 8.280 nan 0.000 0.392 420 G N -0.209 108.680 108.800 0.150 0.000 2.337 420 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.290 420 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.290 420 G C 1.354 176.290 174.900 0.060 0.000 1.003 420 G CA 1.322 46.478 45.100 0.093 0.000 0.825 420 G HN 1.255 nan 8.290 nan 0.000 0.509 421 V N -1.690 118.273 119.914 0.081 0.000 2.867 421 V HA -0.091 4.029 4.120 -0.001 0.000 0.260 421 V C 2.565 178.517 176.094 -0.236 0.000 1.099 421 V CA 2.512 64.799 62.300 -0.022 0.000 1.122 421 V CB -0.587 31.248 31.823 0.019 0.000 0.708 421 V HN 1.092 nan 8.190 nan 0.000 0.490 422 S N 0.213 115.698 115.700 -0.359 0.000 2.522 422 S HA 0.152 4.622 4.470 -0.001 0.000 0.227 422 S C 1.669 176.171 174.600 -0.164 0.000 0.986 422 S CA 0.980 58.837 58.200 -0.572 0.000 0.929 422 S CB -0.543 62.305 63.200 -0.587 0.000 0.769 422 S HN 0.610 nan 8.310 nan 0.000 0.529 423 L N 0.886 122.068 121.223 -0.068 0.000 2.492 423 L HA 0.277 4.617 4.340 -0.001 0.000 0.223 423 L C 0.937 177.815 176.870 0.014 0.000 1.132 423 L CA -0.004 54.833 54.840 -0.005 0.000 0.850 423 L CB -0.499 41.566 42.059 0.010 0.000 0.966 423 L HN 0.261 nan 8.230 nan 0.000 0.454 424 L N 0.575 121.811 121.223 0.020 0.000 2.483 424 L HA -0.014 4.326 4.340 -0.001 0.000 0.277 424 L C 0.018 176.920 176.870 0.053 0.000 1.248 424 L CA 0.138 55.010 54.840 0.054 0.000 0.825 424 L CB 0.002 42.117 42.059 0.093 0.000 1.096 424 L HN 0.227 nan 8.230 nan 0.000 0.512 425 N N 0.875 119.593 118.700 0.031 0.000 2.408 425 N HA 0.383 5.123 4.740 -0.001 0.000 0.280 425 N C -2.401 173.057 175.510 -0.087 0.000 1.002 425 N CA -1.425 51.607 53.050 -0.030 0.000 0.907 425 N CB 0.931 39.409 38.487 -0.015 0.000 1.161 425 N HN 0.278 nan 8.380 nan 0.000 0.488 426 P HA 0.163 nan 4.420 nan 0.000 0.269 426 P C -2.327 174.893 177.300 -0.132 0.000 1.209 426 P CA -0.705 62.073 63.100 -0.537 0.000 0.776 426 P CB -0.272 30.846 31.700 -0.971 0.000 0.876 427 P HA -0.032 nan 4.420 nan 0.000 0.266 427 P C 0.666 178.079 177.300 0.188 0.000 1.195 427 P CA 0.151 63.360 63.100 0.182 0.000 0.768 427 P CB 0.806 32.659 31.700 0.255 0.000 0.838 428 E N 1.740 122.017 120.200 0.127 0.000 2.072 428 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 428 E C 0.376 177.053 176.600 0.127 0.000 0.985 428 E CA 0.762 57.225 56.400 0.106 0.000 0.801 428 E CB -0.372 29.366 29.700 0.064 0.000 0.750 428 E HN 0.590 nan 8.360 nan 0.000 0.452 429 T N -2.741 111.833 114.554 0.033 0.000 2.864 429 T HA 0.474 4.824 4.350 -0.001 0.000 0.299 429 T C 0.513 175.034 174.700 -0.298 0.000 1.166 429 T CA -0.902 61.124 62.100 -0.125 0.000 1.007 429 T CB 1.464 70.301 68.868 -0.051 0.000 1.219 429 T HN 0.059 nan 8.240 nan 0.000 0.506 430 L N 0.209 121.163 121.223 -0.449 0.000 2.408 430 L HA 0.328 4.667 4.340 -0.001 0.000 0.215 430 L C 0.320 177.049 176.870 -0.236 0.000 1.081 430 L CA -0.117 54.385 54.840 -0.563 0.000 0.840 430 L CB -0.612 41.127 42.059 -0.532 0.000 1.002 430 L HN 0.896 nan 8.230 nan 0.000 0.468 431 N N -0.624 118.006 118.700 -0.116 0.000 2.780 431 N HA -0.135 4.604 4.740 -0.001 0.000 0.247 431 N C -0.531 174.973 175.510 -0.010 0.000 1.076 431 N CA 0.008 53.050 53.050 -0.013 0.000 0.688 431 N CB -1.470 37.065 38.487 0.080 0.000 0.957 431 N HN 0.031 nan 8.380 nan 0.000 0.551 432 V N 0.000 119.878 119.914 -0.060 0.000 2.409 432 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 432 V CA 0.000 62.264 62.300 -0.059 0.000 1.235 432 V CB 0.000 31.753 31.823 -0.116 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556