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 3bht_1_B DATA FIRST_RESID 171 DATA SEQUENCE SVNEVPDYHE DIHTYLREME VKCKPKVGYM KKQPDITNSM RAILVDWLVE DATA SEQUENCE VGEEYKLQNE TLHLAVNYID RFLSSMSVLR GKLQLVGTAA MLLASKFEEI DATA SEQUENCE YPPEVAEFVY ITDDTYTKKQ VLRMEHLVLK VLAFDLAAPT INQFLTQYFL DATA SEQUENCE HQQPANCKVE SLAMFLGELS LIDADPYLKY LPSVIAAAAF HLALYTVTGQ DATA SEQUENCE SWPESLVQKT GYTLETLKPC LLDLHQTYLR APQHAQQSIR EKYKNSKYHG DATA SEQUENCE VSLLNPPETL NV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 171 S HA 0.000 nan 4.470 nan 0.000 0.327 171 S C 0.000 174.612 174.600 0.019 0.000 1.055 171 S CA 0.000 58.204 58.200 0.007 0.000 1.107 171 S CB 0.000 63.205 63.200 0.008 0.000 0.593 172 V N 1.950 121.880 119.914 0.027 0.000 2.546 172 V HA -0.178 3.983 4.120 0.067 0.000 0.254 172 V C 1.903 178.024 176.094 0.045 0.000 1.076 172 V CA 2.673 65.000 62.300 0.044 0.000 1.087 172 V CB -1.394 30.455 31.823 0.044 0.000 0.674 172 V HN 0.779 nan 8.190 nan 0.000 0.470 173 N N 0.434 119.152 118.700 0.030 0.000 2.364 173 N HA -0.140 4.640 4.740 0.067 0.000 0.183 173 N C 1.495 177.023 175.510 0.030 0.000 1.022 173 N CA 1.356 54.422 53.050 0.027 0.000 0.883 173 N CB -0.223 38.276 38.487 0.020 0.000 0.965 173 N HN 0.679 nan 8.380 nan 0.000 0.438 174 E N 0.390 120.607 120.200 0.028 0.000 2.463 174 E HA 0.058 4.449 4.350 0.067 0.000 0.193 174 E C -0.106 176.531 176.600 0.061 0.000 1.041 174 E CA -0.183 56.228 56.400 0.017 0.000 0.879 174 E CB 0.351 30.035 29.700 -0.026 0.000 0.997 174 E HN 0.121 nan 8.360 nan 0.000 0.478 175 V N -0.701 119.273 119.914 0.100 0.000 5.720 175 V HA -0.237 3.924 4.120 0.067 0.000 0.167 175 V C -1.608 174.611 176.094 0.208 0.000 0.719 175 V CA 0.272 62.680 62.300 0.180 0.000 0.518 175 V CB -1.242 30.724 31.823 0.238 0.000 0.203 175 V HN 0.180 nan 8.190 nan 0.000 0.402 176 P HA -0.106 nan 4.420 nan 0.000 0.216 176 P C 1.077 178.426 177.300 0.081 0.000 1.150 176 P CA 1.927 65.130 63.100 0.172 0.000 0.843 176 P CB 0.170 31.911 31.700 0.067 0.000 0.787 177 D N -2.181 118.170 120.400 -0.081 0.000 2.371 177 D HA -0.065 4.615 4.640 0.067 0.000 0.221 177 D C 0.921 176.843 176.300 -0.630 0.000 0.986 177 D CA 0.913 54.677 54.000 -0.393 0.000 0.899 177 D CB -0.264 40.198 40.800 -0.563 0.000 0.902 177 D HN 0.342 nan 8.370 nan 0.000 0.530 178 Y N -1.781 118.532 120.300 0.021 0.000 2.476 178 Y HA 0.054 4.646 4.550 0.069 0.000 0.261 178 Y C 2.012 177.914 175.900 0.004 0.000 1.077 178 Y CA -0.443 57.657 58.100 -0.001 0.000 1.240 178 Y CB -0.260 38.208 38.460 0.013 0.000 1.317 178 Y HN 0.141 nan 8.280 nan 0.000 0.540 179 H N 0.728 119.883 119.070 0.141 0.000 2.387 179 H HA -0.171 4.426 4.556 0.067 0.000 0.299 179 H C 1.585 176.993 175.328 0.132 0.000 1.099 179 H CA 1.941 58.060 56.048 0.118 0.000 1.315 179 H CB -0.057 29.751 29.762 0.077 0.000 1.380 179 H HN 0.529 nan 8.280 nan 0.000 0.513 180 E N 0.760 120.648 120.200 -0.520 0.000 2.072 180 E HA -0.147 4.243 4.350 0.067 0.000 0.191 180 E C 1.584 178.198 176.600 0.023 0.000 0.985 180 E CA 0.970 57.230 56.400 -0.234 0.000 0.801 180 E CB 0.154 29.666 29.700 -0.313 0.000 0.750 180 E HN 0.411 nan 8.360 nan 0.000 0.452 181 D N 0.622 121.034 120.400 0.021 0.000 2.104 181 D HA -0.173 4.507 4.640 0.067 0.000 0.194 181 D C 2.034 178.423 176.300 0.148 0.000 0.994 181 D CA 1.077 55.132 54.000 0.091 0.000 0.830 181 D CB -0.230 40.636 40.800 0.110 0.000 0.959 181 D HN 0.297 nan 8.370 nan 0.000 0.452 182 I N 0.081 120.746 120.570 0.159 0.000 2.179 182 I HA -0.294 3.916 4.170 0.067 0.000 0.242 182 I C 2.399 178.619 176.117 0.172 0.000 1.088 182 I CA 1.190 62.592 61.300 0.171 0.000 1.357 182 I CB -0.294 37.789 38.000 0.139 0.000 1.051 182 I HN 0.082 nan 8.210 nan 0.000 0.409 183 H N 0.765 119.896 119.070 0.101 0.000 2.319 183 H HA -0.180 4.416 4.556 0.067 0.000 0.299 183 H C 2.243 177.671 175.328 0.167 0.000 1.092 183 H CA 2.466 58.586 56.048 0.121 0.000 1.302 183 H CB -0.245 29.621 29.762 0.174 0.000 1.373 183 H HN 0.128 nan 8.280 nan 0.000 0.497 184 T N -0.173 114.475 114.554 0.157 0.000 2.699 184 T HA -0.241 4.150 4.350 0.067 0.000 0.268 184 T C 1.577 176.338 174.700 0.101 0.000 1.036 184 T CA 1.655 63.817 62.100 0.104 0.000 1.147 184 T CB -0.693 68.259 68.868 0.141 0.000 0.862 184 T HN 0.442 nan 8.240 nan 0.000 0.446 185 Y N 1.699 122.007 120.300 0.013 0.000 2.200 185 Y HA 0.004 4.594 4.550 0.066 0.000 0.290 185 Y C 1.989 177.891 175.900 0.003 0.000 1.137 185 Y CA 0.871 58.978 58.100 0.011 0.000 1.163 185 Y CB -0.572 37.895 38.460 0.012 0.000 0.988 185 Y HN 0.145 nan 8.280 nan 0.000 0.518 186 L N -0.381 120.774 121.223 -0.114 0.000 2.083 186 L HA -0.222 4.159 4.340 0.067 0.000 0.209 186 L C 2.575 179.473 176.870 0.046 0.000 1.083 186 L CA 1.107 55.842 54.840 -0.176 0.000 0.752 186 L CB -0.560 41.271 42.059 -0.380 0.000 0.899 186 L HN 0.102 nan 8.230 nan 0.000 0.433 187 R N 0.229 120.761 120.500 0.052 0.000 2.092 187 R HA -0.171 4.209 4.340 0.067 0.000 0.231 187 R C 2.059 178.360 176.300 0.002 0.000 1.119 187 R CA 1.287 57.418 56.100 0.053 0.000 0.970 187 R CB -0.382 29.886 30.300 -0.053 0.000 0.864 187 R HN 0.533 nan 8.270 nan 0.000 0.440 188 E N 0.136 120.306 120.200 -0.049 0.000 2.047 188 E HA -0.140 4.251 4.350 0.067 0.000 0.191 188 E C 1.667 178.200 176.600 -0.111 0.000 0.987 188 E CA 0.887 57.250 56.400 -0.062 0.000 0.799 188 E CB 0.131 29.806 29.700 -0.041 0.000 0.752 188 E HN 0.019 nan 8.360 nan 0.000 0.449 189 M N 1.300 120.755 119.600 -0.241 0.000 2.254 189 M HA -0.106 4.414 4.480 0.067 0.000 0.265 189 M C 2.109 178.360 176.300 -0.082 0.000 1.066 189 M CA 1.520 56.680 55.300 -0.233 0.000 1.123 189 M CB -0.947 31.392 32.600 -0.436 0.000 1.388 189 M HN 0.297 nan 8.290 nan 0.000 0.425 190 E N -0.096 120.099 120.200 -0.008 0.000 2.153 190 E HA -0.115 4.275 4.350 0.067 0.000 0.194 190 E C 1.845 178.464 176.600 0.032 0.000 0.988 190 E CA 1.399 57.834 56.400 0.058 0.000 0.811 190 E CB -0.603 29.187 29.700 0.151 0.000 0.746 190 E HN 0.250 nan 8.360 nan 0.000 0.466 191 V N 1.692 121.615 119.914 0.015 0.000 2.307 191 V HA -0.240 3.920 4.120 0.067 0.000 0.245 191 V C 2.321 178.420 176.094 0.007 0.000 1.045 191 V CA 2.241 64.549 62.300 0.013 0.000 1.024 191 V CB -0.502 31.328 31.823 0.011 0.000 0.651 191 V HN 0.253 nan 8.190 nan 0.000 0.449 192 K N -0.650 119.747 120.400 -0.006 0.000 2.147 192 K HA -0.149 4.211 4.320 0.067 0.000 0.205 192 K C 1.881 178.482 176.600 0.001 0.000 1.049 192 K CA 1.679 57.963 56.287 -0.006 0.000 0.936 192 K CB -0.341 32.148 32.500 -0.019 0.000 0.722 192 K HN 0.454 nan 8.250 nan 0.000 0.446 193 C N 1.020 120.323 119.300 0.005 0.000 2.697 193 C HA 0.127 4.628 4.460 0.067 0.000 0.267 193 C C 0.860 175.872 174.990 0.037 0.000 1.278 193 C CA -0.853 58.177 59.018 0.020 0.000 1.708 193 C CB -0.983 26.770 27.740 0.021 0.000 1.860 193 C HN 0.292 nan 8.230 nan 0.000 0.589 194 K N 2.483 122.904 120.400 0.035 0.000 2.416 194 K HA 0.193 4.553 4.320 0.067 0.000 0.283 194 K C -2.316 174.313 176.600 0.049 0.000 1.037 194 K CA -0.714 55.601 56.287 0.046 0.000 0.995 194 K CB 0.341 32.863 32.500 0.037 0.000 0.938 194 K HN 0.081 nan 8.250 nan 0.000 0.475 195 P HA -0.022 nan 4.420 nan 0.000 0.270 195 P C -1.490 175.873 177.300 0.106 0.000 1.223 195 P CA -0.255 62.900 63.100 0.091 0.000 0.785 195 P CB 0.386 32.178 31.700 0.153 0.000 0.923 196 K N 1.064 121.541 120.400 0.128 0.000 2.349 196 K HA 0.149 4.509 4.320 0.067 0.000 0.288 196 K C 0.509 177.205 176.600 0.161 0.000 1.058 196 K CA -0.474 55.886 56.287 0.121 0.000 0.953 196 K CB 0.301 32.855 32.500 0.091 0.000 0.997 196 K HN 0.038 nan 8.250 nan 0.000 0.477 197 V N 3.696 123.644 119.914 0.056 0.000 2.392 197 V HA -0.181 3.979 4.120 0.067 0.000 0.249 197 V C 1.783 177.842 176.094 -0.059 0.000 1.059 197 V CA 2.192 64.484 62.300 -0.012 0.000 1.051 197 V CB -0.531 31.257 31.823 -0.059 0.000 0.658 197 V HN 1.067 nan 8.190 nan 0.000 0.455 198 G N -1.427 107.357 108.800 -0.025 0.000 3.609 198 G HA2 0.050 4.050 3.960 0.067 0.000 0.280 198 G HA3 0.050 4.050 3.960 0.067 0.000 0.280 198 G C 0.887 175.772 174.900 -0.025 0.000 1.155 198 G CA 0.242 45.308 45.100 -0.056 0.000 0.876 198 G HN 0.667 nan 8.290 nan 0.000 0.535 199 Y N -0.924 119.367 120.300 -0.016 0.000 2.314 199 Y HA 0.081 4.672 4.550 0.067 0.000 0.293 199 Y C 2.224 178.121 175.900 -0.005 0.000 1.129 199 Y CA 0.998 59.092 58.100 -0.011 0.000 1.201 199 Y CB -0.277 38.180 38.460 -0.005 0.000 0.999 199 Y HN 0.176 nan 8.280 nan 0.000 0.541 200 M N 1.432 120.801 119.600 -0.386 0.000 2.159 200 M HA -0.116 4.405 4.480 0.067 0.000 0.263 200 M C 2.265 178.533 176.300 -0.053 0.000 1.063 200 M CA 1.638 56.812 55.300 -0.211 0.000 1.110 200 M CB -0.554 31.849 32.600 -0.329 0.000 1.374 200 M HN 0.266 nan 8.290 nan 0.000 0.411 201 K N -0.169 120.191 120.400 -0.066 0.000 2.211 201 K HA -0.171 4.189 4.320 0.067 0.000 0.204 201 K C 1.173 177.775 176.600 0.004 0.000 1.047 201 K CA 1.105 57.374 56.287 -0.031 0.000 0.935 201 K CB 0.019 32.495 32.500 -0.040 0.000 0.728 201 K HN 0.256 nan 8.250 nan 0.000 0.452 202 K N 0.650 121.070 120.400 0.034 0.000 2.393 202 K HA 0.073 4.433 4.320 0.067 0.000 0.193 202 K C 0.342 176.977 176.600 0.058 0.000 1.026 202 K CA 0.217 56.531 56.287 0.045 0.000 1.064 202 K CB 0.462 32.995 32.500 0.055 0.000 0.833 202 K HN 0.189 nan 8.250 nan 0.000 0.521 203 Q N 1.747 121.597 119.800 0.083 0.000 2.314 203 Q HA 0.103 4.484 4.340 0.067 0.000 0.257 203 Q C -1.637 174.394 176.000 0.050 0.000 0.975 203 Q CA -1.444 54.410 55.803 0.085 0.000 0.933 203 Q CB 1.191 30.013 28.738 0.140 0.000 1.195 203 Q HN 0.010 nan 8.270 nan 0.000 0.426 204 P HA -0.099 nan 4.420 nan 0.000 0.221 204 P C 0.400 177.716 177.300 0.027 0.000 1.150 204 P CA 1.042 64.157 63.100 0.025 0.000 0.800 204 P CB 0.600 32.312 31.700 0.020 0.000 0.787 205 D N -0.636 119.785 120.400 0.036 0.000 2.449 205 D HA 0.124 4.805 4.640 0.067 0.000 0.210 205 D C 0.848 177.172 176.300 0.040 0.000 1.094 205 D CA -0.103 53.917 54.000 0.034 0.000 0.846 205 D CB 0.286 41.106 40.800 0.034 0.000 1.003 205 D HN 0.204 nan 8.370 nan 0.000 0.504 206 I N -1.407 119.195 120.570 0.054 0.000 2.846 206 I HA 0.661 4.871 4.170 0.067 0.000 0.307 206 I C -0.426 175.722 176.117 0.052 0.000 1.053 206 I CA -0.733 60.604 61.300 0.061 0.000 1.050 206 I CB 2.238 40.292 38.000 0.090 0.000 1.239 206 I HN -0.171 nan 8.210 nan 0.000 0.439 207 T N -0.527 114.053 114.554 0.043 0.000 2.907 207 T HA 0.385 4.775 4.350 0.067 0.000 0.290 207 T C 0.513 175.226 174.700 0.020 0.000 1.066 207 T CA -0.822 61.290 62.100 0.019 0.000 1.012 207 T CB 1.470 70.344 68.868 0.010 0.000 1.184 207 T HN 0.629 nan 8.240 nan 0.000 0.522 208 N N 0.759 119.455 118.700 -0.008 0.000 2.149 208 N HA -0.127 4.654 4.740 0.067 0.000 0.188 208 N C 2.014 177.543 175.510 0.033 0.000 1.019 208 N CA 1.609 54.658 53.050 -0.002 0.000 0.857 208 N CB -0.606 37.866 38.487 -0.025 0.000 0.997 208 N HN 0.679 nan 8.380 nan 0.000 0.426 209 S N 0.508 116.223 115.700 0.025 0.000 2.368 209 S HA -0.017 4.494 4.470 0.067 0.000 0.224 209 S C 1.963 176.594 174.600 0.053 0.000 1.029 209 S CA 0.774 58.995 58.200 0.035 0.000 0.988 209 S CB -0.032 63.176 63.200 0.014 0.000 0.838 209 S HN 0.206 nan 8.310 nan 0.000 0.462 210 M N 0.678 120.307 119.600 0.048 0.000 2.117 210 M HA -0.052 4.468 4.480 0.067 0.000 0.262 210 M C 2.539 178.886 176.300 0.079 0.000 1.065 210 M CA 1.504 56.838 55.300 0.056 0.000 1.114 210 M CB -0.399 32.231 32.600 0.050 0.000 1.361 210 M HN 0.327 nan 8.290 nan 0.000 0.408 211 R N 0.698 121.253 120.500 0.091 0.000 2.096 211 R HA -0.125 4.255 4.340 0.067 0.000 0.235 211 R C 2.133 178.502 176.300 0.116 0.000 1.127 211 R CA 1.570 57.739 56.100 0.115 0.000 0.968 211 R CB -0.224 30.152 30.300 0.127 0.000 0.861 211 R HN 0.356 nan 8.270 nan 0.000 0.440 212 A N 1.277 124.164 122.820 0.112 0.000 1.902 212 A HA -0.142 4.218 4.320 0.067 0.000 0.217 212 A C 2.160 179.826 177.584 0.138 0.000 1.181 212 A CA 1.415 53.531 52.037 0.132 0.000 0.623 212 A CB -0.497 18.604 19.000 0.168 0.000 0.818 212 A HN 0.356 nan 8.150 nan 0.000 0.443 213 I N -0.850 119.795 120.570 0.126 0.000 2.208 213 I HA -0.253 3.958 4.170 0.067 0.000 0.245 213 I C 2.475 178.693 176.117 0.170 0.000 1.097 213 I CA 1.408 62.785 61.300 0.128 0.000 1.363 213 I CB -0.327 37.723 38.000 0.084 0.000 1.051 213 I HN 0.425 nan 8.210 nan 0.000 0.413 214 L N 0.532 121.852 121.223 0.161 0.000 1.994 214 L HA -0.162 4.218 4.340 0.067 0.000 0.208 214 L C 2.417 179.456 176.870 0.281 0.000 1.071 214 L CA 1.817 56.794 54.840 0.228 0.000 0.745 214 L CB -0.467 41.697 42.059 0.175 0.000 0.892 214 L HN -0.038 nan 8.230 nan 0.000 0.431 215 V N -0.099 119.923 119.914 0.180 0.000 2.407 215 V HA -0.316 3.844 4.120 0.067 0.000 0.248 215 V C 2.296 178.458 176.094 0.113 0.000 1.055 215 V CA 2.018 64.391 62.300 0.121 0.000 1.049 215 V CB -0.857 31.006 31.823 0.067 0.000 0.662 215 V HN 0.592 nan 8.190 nan 0.000 0.455 216 D N -1.285 119.197 120.400 0.137 0.000 2.144 216 D HA -0.264 4.416 4.640 0.067 0.000 0.199 216 D C 1.868 178.276 176.300 0.179 0.000 0.984 216 D CA 1.496 55.574 54.000 0.130 0.000 0.834 216 D CB -0.194 40.688 40.800 0.137 0.000 0.955 216 D HN 0.560 nan 8.370 nan 0.000 0.465 217 W N 0.873 122.208 121.300 0.059 0.000 2.358 217 W HA -0.091 4.617 4.660 0.080 0.000 0.303 217 W C 1.699 178.267 176.519 0.081 0.000 1.208 217 W CA 1.197 58.583 57.345 0.069 0.000 1.274 217 W CB -0.454 29.050 29.460 0.073 0.000 1.138 217 W HN 0.021 nan 8.180 nan 0.000 0.515 218 L N -0.160 121.056 121.223 -0.012 0.000 2.083 218 L HA -0.262 4.119 4.340 0.067 0.000 0.209 218 L C 2.317 179.105 176.870 -0.137 0.000 1.083 218 L CA 1.322 56.051 54.840 -0.185 0.000 0.752 218 L CB -1.324 40.726 42.059 -0.015 0.000 0.899 218 L HN -0.133 nan 8.230 nan 0.000 0.433 219 V N -0.022 119.861 119.914 -0.050 0.000 2.255 219 V HA -0.312 3.848 4.120 0.067 0.000 0.247 219 V C 2.413 178.482 176.094 -0.042 0.000 1.051 219 V CA 2.008 64.294 62.300 -0.023 0.000 1.018 219 V CB -0.560 31.274 31.823 0.018 0.000 0.641 219 V HN 0.486 nan 8.190 nan 0.000 0.445 220 E N -0.154 120.010 120.200 -0.061 0.000 2.085 220 E HA -0.191 4.200 4.350 0.067 0.000 0.194 220 E C 2.258 178.780 176.600 -0.130 0.000 0.994 220 E CA 1.606 57.965 56.400 -0.068 0.000 0.801 220 E CB -0.295 29.387 29.700 -0.030 0.000 0.743 220 E HN 0.489 nan 8.360 nan 0.000 0.453 221 V N 1.030 120.777 119.914 -0.278 0.000 2.287 221 V HA -0.225 3.936 4.120 0.067 0.000 0.248 221 V C 2.442 178.527 176.094 -0.015 0.000 1.053 221 V CA 2.065 64.234 62.300 -0.219 0.000 1.027 221 V CB -1.125 30.402 31.823 -0.493 0.000 0.646 221 V HN 0.419 nan 8.190 nan 0.000 0.447 222 G N -0.571 108.210 108.800 -0.031 0.000 2.469 222 G HA2 -0.244 3.756 3.960 0.067 0.000 0.220 222 G HA3 -0.244 3.756 3.960 0.067 0.000 0.220 222 G C 1.505 176.431 174.900 0.044 0.000 1.136 222 G CA 0.802 45.925 45.100 0.038 0.000 0.759 222 G HN 0.487 nan 8.290 nan 0.000 0.562 223 E N 0.342 120.546 120.200 0.007 0.000 2.047 223 E HA -0.093 4.298 4.350 0.067 0.000 0.191 223 E C 2.384 178.957 176.600 -0.046 0.000 0.987 223 E CA 1.206 57.604 56.400 -0.002 0.000 0.799 223 E CB -0.255 29.441 29.700 -0.007 0.000 0.752 223 E HN 0.512 nan 8.360 nan 0.000 0.449 224 E N 0.061 120.202 120.200 -0.097 0.000 2.077 224 E HA -0.170 4.221 4.350 0.067 0.000 0.193 224 E C 1.083 177.434 176.600 -0.415 0.000 0.989 224 E CA 1.197 57.440 56.400 -0.262 0.000 0.800 224 E CB -0.220 29.283 29.700 -0.328 0.000 0.746 224 E HN 0.295 nan 8.360 nan 0.000 0.452 225 Y N 0.280 120.536 120.300 -0.072 0.000 2.485 225 Y HA 0.335 4.882 4.550 -0.005 0.000 0.260 225 Y C -0.096 175.786 175.900 -0.030 0.000 1.173 225 Y CA -0.071 57.986 58.100 -0.071 0.000 1.252 225 Y CB 0.291 38.674 38.460 -0.128 0.000 1.123 225 Y HN -0.149 nan 8.280 nan 0.000 0.524 226 K N 0.911 121.350 120.400 0.065 0.000 3.257 226 K HA -0.210 4.151 4.320 0.067 0.000 0.270 226 K C -0.628 176.029 176.600 0.096 0.000 0.984 226 K CA 0.233 56.555 56.287 0.060 0.000 0.739 226 K CB -1.873 30.645 32.500 0.029 0.000 1.351 226 K HN 0.383 nan 8.250 nan 0.000 0.463 227 L N 1.059 122.350 121.223 0.113 0.000 2.453 227 L HA 0.118 4.498 4.340 0.067 0.000 0.261 227 L C 1.336 178.275 176.870 0.115 0.000 1.179 227 L CA -0.669 54.242 54.840 0.118 0.000 0.813 227 L CB 0.388 42.520 42.059 0.122 0.000 1.110 227 L HN 0.154 nan 8.230 nan 0.000 0.466 228 Q N 1.307 121.175 119.800 0.114 0.000 2.395 228 Q HA -0.010 4.371 4.340 0.067 0.000 0.271 228 Q C 0.666 176.751 176.000 0.142 0.000 1.026 228 Q CA 0.038 55.915 55.803 0.123 0.000 0.900 228 Q CB 0.402 29.203 28.738 0.106 0.000 1.266 228 Q HN 0.462 nan 8.270 nan 0.000 0.430 229 N N 1.845 120.650 118.700 0.175 0.000 2.205 229 N HA -0.202 4.578 4.740 0.067 0.000 0.186 229 N C 1.415 177.077 175.510 0.254 0.000 1.015 229 N CA 1.093 54.276 53.050 0.221 0.000 0.862 229 N CB 0.056 38.701 38.487 0.263 0.000 0.986 229 N HN 0.562 nan 8.380 nan 0.000 0.429 230 E N 0.651 120.944 120.200 0.156 0.000 2.085 230 E HA -0.123 4.268 4.350 0.067 0.000 0.194 230 E C 1.528 178.198 176.600 0.118 0.000 0.994 230 E CA 1.632 58.096 56.400 0.107 0.000 0.801 230 E CB -0.495 29.245 29.700 0.068 0.000 0.743 230 E HN 0.280 nan 8.360 nan 0.000 0.453 231 T N 1.733 116.354 114.554 0.111 0.000 2.684 231 T HA -0.169 4.221 4.350 0.067 0.000 0.267 231 T C 1.770 176.487 174.700 0.029 0.000 1.036 231 T CA 1.274 63.422 62.100 0.081 0.000 1.148 231 T CB -0.439 68.492 68.868 0.106 0.000 0.863 231 T HN 0.192 nan 8.240 nan 0.000 0.436 232 L N 0.308 121.564 121.223 0.056 0.000 1.989 232 L HA -0.232 4.149 4.340 0.067 0.000 0.211 232 L C 2.450 179.281 176.870 -0.065 0.000 1.071 232 L CA 2.175 57.011 54.840 -0.006 0.000 0.749 232 L CB -0.595 41.465 42.059 0.000 0.000 0.890 232 L HN 0.378 nan 8.230 nan 0.000 0.431 233 H N -0.307 118.731 119.070 -0.054 0.000 2.352 233 H HA -0.187 4.407 4.556 0.065 0.000 0.299 233 H C 2.286 177.509 175.328 -0.175 0.000 1.097 233 H CA 2.020 58.022 56.048 -0.077 0.000 1.311 233 H CB -0.189 29.548 29.762 -0.041 0.000 1.377 233 H HN 0.286 nan 8.280 nan 0.000 0.504 234 L N -0.385 120.757 121.223 -0.135 0.000 2.017 234 L HA -0.212 4.168 4.340 0.067 0.000 0.208 234 L C 2.752 179.077 176.870 -0.908 0.000 1.073 234 L CA 0.996 55.529 54.840 -0.512 0.000 0.745 234 L CB -0.577 41.201 42.059 -0.468 0.000 0.894 234 L HN 0.360 nan 8.230 nan 0.000 0.432 235 A N -0.353 122.142 122.820 -0.541 0.000 1.908 235 A HA -0.173 4.188 4.320 0.067 0.000 0.218 235 A C 2.323 179.779 177.584 -0.213 0.000 1.181 235 A CA 1.983 53.801 52.037 -0.364 0.000 0.627 235 A CB -0.891 18.029 19.000 -0.133 0.000 0.818 235 A HN 0.211 nan 8.150 nan 0.000 0.445 236 V N 1.282 121.101 119.914 -0.158 0.000 2.343 236 V HA -0.277 3.884 4.120 0.067 0.000 0.247 236 V C 2.524 178.599 176.094 -0.032 0.000 1.051 236 V CA 2.095 64.358 62.300 -0.062 0.000 1.036 236 V CB -1.022 30.760 31.823 -0.069 0.000 0.654 236 V HN 0.789 nan 8.190 nan 0.000 0.451 237 N N -0.136 118.508 118.700 -0.093 0.000 2.069 237 N HA -0.236 4.545 4.740 0.067 0.000 0.191 237 N C 1.987 177.559 175.510 0.103 0.000 1.031 237 N CA 1.979 55.021 53.050 -0.013 0.000 0.852 237 N CB -0.191 38.266 38.487 -0.049 0.000 1.018 237 N HN 0.491 nan 8.380 nan 0.000 0.423 238 Y N 1.389 121.677 120.300 -0.020 0.000 2.181 238 Y HA -0.031 4.558 4.550 0.064 0.000 0.288 238 Y C 2.502 178.403 175.900 0.002 0.000 1.146 238 Y CA 0.268 58.349 58.100 -0.031 0.000 1.164 238 Y CB -0.857 37.558 38.460 -0.076 0.000 0.982 238 Y HN 0.065 nan 8.280 nan 0.000 0.515 239 I N 0.001 120.657 120.570 0.143 0.000 2.142 239 I HA -0.298 3.912 4.170 0.067 0.000 0.240 239 I C 2.032 178.200 176.117 0.084 0.000 1.078 239 I CA 1.688 63.046 61.300 0.097 0.000 1.343 239 I CB -0.379 37.665 38.000 0.073 0.000 1.046 239 I HN 0.093 nan 8.210 nan 0.000 0.405 240 D N 0.631 121.076 120.400 0.076 0.000 2.144 240 D HA -0.152 4.529 4.640 0.067 0.000 0.199 240 D C 2.359 178.584 176.300 -0.126 0.000 0.984 240 D CA 1.197 55.212 54.000 0.024 0.000 0.834 240 D CB -0.207 40.704 40.800 0.185 0.000 0.955 240 D HN 0.271 nan 8.370 nan 0.000 0.465 241 R N -0.532 119.968 120.500 -0.001 0.000 2.075 241 R HA -0.075 4.305 4.340 0.067 0.000 0.232 241 R C 2.250 178.518 176.300 -0.054 0.000 1.126 241 R CA 0.663 56.752 56.100 -0.018 0.000 0.963 241 R CB -0.408 29.920 30.300 0.047 0.000 0.858 241 R HN 0.156 nan 8.270 nan 0.000 0.435 242 F N 1.229 121.101 119.950 -0.130 0.000 2.102 242 F HA -0.139 4.431 4.527 0.072 0.000 0.298 242 F C 1.726 177.403 175.800 -0.205 0.000 1.105 242 F CA 1.444 59.362 58.000 -0.137 0.000 1.239 242 F CB -0.042 38.900 39.000 -0.097 0.000 0.991 242 F HN -0.089 nan 8.300 nan 0.000 0.474 243 L N -0.779 120.354 121.223 -0.151 0.000 2.362 243 L HA -0.147 4.234 4.340 0.067 0.000 0.219 243 L C 2.273 178.737 176.870 -0.677 0.000 1.134 243 L CA 0.730 55.326 54.840 -0.405 0.000 0.807 243 L CB -0.751 41.016 42.059 -0.487 0.000 0.927 243 L HN 0.070 nan 8.230 nan 0.000 0.447 244 S N -0.441 114.888 115.700 -0.619 0.000 2.447 244 S HA -0.105 4.406 4.470 0.067 0.000 0.233 244 S C 1.934 176.415 174.600 -0.198 0.000 1.006 244 S CA 1.468 59.462 58.200 -0.343 0.000 0.957 244 S CB 0.014 63.105 63.200 -0.181 0.000 0.773 244 S HN 0.644 nan 8.310 nan 0.000 0.507 245 S N -0.922 114.620 115.700 -0.263 0.000 2.632 245 S HA 0.392 4.902 4.470 0.067 0.000 0.237 245 S C 0.208 174.644 174.600 -0.274 0.000 1.037 245 S CA -0.450 57.614 58.200 -0.226 0.000 1.009 245 S CB 0.264 63.338 63.200 -0.209 0.000 0.974 245 S HN 0.117 nan 8.310 nan 0.000 0.544 246 M N 2.608 121.981 119.600 -0.378 0.000 2.134 246 M HA 0.493 5.014 4.480 0.067 0.000 0.310 246 M C -0.838 175.361 176.300 -0.169 0.000 0.966 246 M CA -0.276 54.802 55.300 -0.371 0.000 0.922 246 M CB 1.265 33.374 32.600 -0.818 0.000 1.537 246 M HN -0.022 nan 8.290 nan 0.000 0.424 247 S N 2.329 117.981 115.700 -0.081 0.000 2.531 247 S HA 0.509 5.020 4.470 0.067 0.000 0.279 247 S C 0.076 174.694 174.600 0.032 0.000 1.305 247 S CA -0.527 57.669 58.200 -0.007 0.000 1.058 247 S CB 0.600 63.799 63.200 -0.001 0.000 0.899 247 S HN 0.496 nan 8.310 nan 0.000 0.493 248 V N 4.808 124.763 119.914 0.067 0.000 2.638 248 V HA 0.355 4.515 4.120 0.067 0.000 0.306 248 V C -0.033 176.104 176.094 0.072 0.000 1.052 248 V CA -0.808 61.547 62.300 0.092 0.000 0.885 248 V CB 1.660 33.567 31.823 0.141 0.000 0.999 248 V HN 0.749 nan 8.190 nan 0.000 0.424 249 L N 4.502 125.761 121.223 0.061 0.000 2.452 249 L HA 0.343 4.724 4.340 0.067 0.000 0.267 249 L C 2.043 178.946 176.870 0.055 0.000 1.188 249 L CA -0.267 54.603 54.840 0.051 0.000 0.821 249 L CB 0.514 42.599 42.059 0.044 0.000 1.102 249 L HN 0.830 nan 8.230 nan 0.000 0.470 250 R N 1.386 121.914 120.500 0.046 0.000 2.127 250 R HA -0.116 4.264 4.340 0.067 0.000 0.238 250 R C 1.530 177.857 176.300 0.045 0.000 1.134 250 R CA 1.502 57.627 56.100 0.042 0.000 0.975 250 R CB -0.767 29.550 30.300 0.029 0.000 0.865 250 R HN 0.826 nan 8.270 nan 0.000 0.447 251 G N 0.703 109.533 108.800 0.049 0.000 2.679 251 G HA2 -0.094 3.907 3.960 0.067 0.000 0.212 251 G HA3 -0.094 3.907 3.960 0.067 0.000 0.212 251 G C 1.171 176.161 174.900 0.150 0.000 1.137 251 G CA 0.050 45.190 45.100 0.066 0.000 0.787 251 G HN 0.148 nan 8.290 nan 0.000 0.534 252 K N -0.385 120.083 120.400 0.114 0.000 2.373 252 K HA 0.252 4.613 4.320 0.067 0.000 0.200 252 K C 1.869 178.481 176.600 0.019 0.000 1.054 252 K CA -0.369 55.969 56.287 0.085 0.000 1.065 252 K CB 0.299 32.828 32.500 0.048 0.000 0.886 252 K HN 0.294 nan 8.250 nan 0.000 0.546 253 L N 2.015 123.269 121.223 0.051 0.000 2.083 253 L HA -0.129 4.252 4.340 0.067 0.000 0.209 253 L C 2.324 179.202 176.870 0.013 0.000 1.083 253 L CA 1.927 56.789 54.840 0.038 0.000 0.752 253 L CB -0.301 41.794 42.059 0.061 0.000 0.899 253 L HN 0.204 nan 8.230 nan 0.000 0.433 254 Q N -1.242 118.579 119.800 0.035 0.000 2.224 254 Q HA -0.198 4.183 4.340 0.067 0.000 0.203 254 Q C 2.163 178.140 176.000 -0.038 0.000 0.970 254 Q CA 1.395 57.209 55.803 0.018 0.000 0.865 254 Q CB -0.106 28.609 28.738 -0.037 0.000 0.922 254 Q HN 0.529 nan 8.270 nan 0.000 0.445 255 L N -0.138 120.881 121.223 -0.339 0.000 2.056 255 L HA -0.131 4.249 4.340 0.067 0.000 0.207 255 L C 2.101 178.761 176.870 -0.348 0.000 1.078 255 L CA 1.370 55.789 54.840 -0.701 0.000 0.749 255 L CB -0.629 40.783 42.059 -1.078 0.000 0.901 255 L HN 0.046 nan 8.230 nan 0.000 0.433 256 V N 0.193 119.942 119.914 -0.275 0.000 2.287 256 V HA -0.264 3.897 4.120 0.067 0.000 0.248 256 V C 2.617 178.596 176.094 -0.191 0.000 1.053 256 V CA 1.949 64.055 62.300 -0.323 0.000 1.027 256 V CB -1.687 29.959 31.823 -0.295 0.000 0.646 256 V HN 0.633 nan 8.190 nan 0.000 0.447 257 G N -0.646 108.130 108.800 -0.040 0.000 2.418 257 G HA2 -0.246 3.754 3.960 0.067 0.000 0.217 257 G HA3 -0.246 3.754 3.960 0.067 0.000 0.217 257 G C 1.688 176.667 174.900 0.133 0.000 1.158 257 G CA 1.566 46.723 45.100 0.096 0.000 0.771 257 G HN 0.486 nan 8.290 nan 0.000 0.545 258 T N 1.681 116.337 114.554 0.171 0.000 2.746 258 T HA 0.031 4.421 4.350 0.067 0.000 0.267 258 T C 2.817 177.455 174.700 -0.104 0.000 1.039 258 T CA 1.499 63.706 62.100 0.179 0.000 1.142 258 T CB -0.381 68.643 68.868 0.260 0.000 0.866 258 T HN 0.369 nan 8.240 nan 0.000 0.444 259 A N 1.467 124.189 122.820 -0.163 0.000 1.933 259 A HA 0.172 4.532 4.320 0.067 0.000 0.218 259 A C 2.643 180.098 177.584 -0.215 0.000 1.175 259 A CA 1.781 53.676 52.037 -0.236 0.000 0.628 259 A CB -1.073 17.775 19.000 -0.253 0.000 0.814 259 A HN 0.506 nan 8.150 nan 0.000 0.444 260 A N -1.155 121.580 122.820 -0.141 0.000 1.902 260 A HA -0.109 4.251 4.320 0.067 0.000 0.217 260 A C 2.162 179.743 177.584 -0.005 0.000 1.181 260 A CA 2.185 54.215 52.037 -0.012 0.000 0.623 260 A CB -0.443 18.570 19.000 0.023 0.000 0.818 260 A HN 0.509 nan 8.150 nan 0.000 0.443 261 M N -0.869 118.680 119.600 -0.086 0.000 2.200 261 M HA 0.001 4.522 4.480 0.067 0.000 0.265 261 M C 1.827 177.951 176.300 -0.293 0.000 1.066 261 M CA 1.248 56.500 55.300 -0.080 0.000 1.127 261 M CB -0.543 32.091 32.600 0.056 0.000 1.379 261 M HN 0.381 nan 8.290 nan 0.000 0.420 262 L N -0.180 120.597 121.223 -0.743 0.000 1.994 262 L HA -0.157 4.224 4.340 0.067 0.000 0.208 262 L C 2.011 178.700 176.870 -0.303 0.000 1.071 262 L CA 1.968 56.242 54.840 -0.943 0.000 0.745 262 L CB -0.915 40.600 42.059 -0.908 0.000 0.892 262 L HN 0.392 nan 8.230 nan 0.000 0.431 263 L N -0.533 120.589 121.223 -0.169 0.000 2.017 263 L HA -0.197 4.183 4.340 0.067 0.000 0.208 263 L C 2.715 179.684 176.870 0.166 0.000 1.073 263 L CA 1.284 56.113 54.840 -0.019 0.000 0.745 263 L CB -0.977 41.034 42.059 -0.079 0.000 0.894 263 L HN 0.417 nan 8.230 nan 0.000 0.432 264 A N -0.511 122.452 122.820 0.238 0.000 1.908 264 A HA -0.227 4.133 4.320 0.067 0.000 0.218 264 A C 2.499 180.205 177.584 0.203 0.000 1.181 264 A CA 2.273 54.452 52.037 0.235 0.000 0.627 264 A CB -0.690 18.315 19.000 0.009 0.000 0.818 264 A HN 0.413 nan 8.150 nan 0.000 0.445 265 S N -0.220 115.565 115.700 0.141 0.000 2.356 265 S HA -0.168 4.342 4.470 0.067 0.000 0.223 265 S C 1.949 176.638 174.600 0.148 0.000 1.032 265 S CA 1.651 59.949 58.200 0.163 0.000 1.005 265 S CB -0.277 63.065 63.200 0.236 0.000 0.867 265 S HN 0.630 nan 8.310 nan 0.000 0.449 266 K N 0.192 120.666 120.400 0.124 0.000 2.063 266 K HA -0.103 4.257 4.320 0.067 0.000 0.208 266 K C 1.879 178.559 176.600 0.132 0.000 1.048 266 K CA 1.464 57.816 56.287 0.107 0.000 0.928 266 K CB -0.313 32.233 32.500 0.078 0.000 0.713 266 K HN 0.322 nan 8.250 nan 0.000 0.442 267 F N 1.664 121.648 119.950 0.058 0.000 2.113 267 F HA -0.204 4.361 4.527 0.064 0.000 0.297 267 F C 2.299 178.129 175.800 0.050 0.000 1.103 267 F CA 1.706 59.745 58.000 0.065 0.000 1.248 267 F CB 0.147 39.217 39.000 0.117 0.000 0.999 267 F HN -0.047 nan 8.300 nan 0.000 0.475 268 E N -0.111 120.223 120.200 0.222 0.000 2.340 268 E HA 0.040 4.430 4.350 0.067 0.000 0.198 268 E C 0.154 176.779 176.600 0.043 0.000 0.961 268 E CA 0.167 56.651 56.400 0.140 0.000 0.905 268 E CB -0.013 29.834 29.700 0.247 0.000 0.884 268 E HN 0.208 nan 8.360 nan 0.000 0.491 269 E N 0.387 120.620 120.200 0.055 0.000 2.301 269 E HA 0.135 4.526 4.350 0.067 0.000 0.275 269 E C 1.197 177.771 176.600 -0.042 0.000 1.030 269 E CA -0.209 56.212 56.400 0.034 0.000 0.852 269 E CB 1.301 31.054 29.700 0.089 0.000 1.060 269 E HN 0.178 nan 8.360 nan 0.000 0.401 270 I N 0.987 121.491 120.570 -0.109 0.000 2.179 270 I HA -0.247 3.963 4.170 0.067 0.000 0.242 270 I C 0.330 176.207 176.117 -0.399 0.000 1.088 270 I CA 1.341 62.452 61.300 -0.315 0.000 1.357 270 I CB 0.003 37.737 38.000 -0.444 0.000 1.051 270 I HN 0.365 nan 8.210 nan 0.000 0.409 271 Y N 1.715 122.034 120.300 0.031 0.000 2.863 271 Y HA 0.367 4.948 4.550 0.053 0.000 0.348 271 Y C -2.207 173.723 175.900 0.051 0.000 1.028 271 Y CA -3.600 54.521 58.100 0.035 0.000 1.213 271 Y CB -0.316 38.162 38.460 0.030 0.000 1.120 271 Y HN -0.008 nan 8.280 nan 0.000 0.598 272 P HA 0.199 nan 4.420 nan 0.000 0.272 272 P C -2.546 174.843 177.300 0.148 0.000 1.223 272 P CA -1.386 61.816 63.100 0.170 0.000 0.784 272 P CB 0.501 32.299 31.700 0.163 0.000 0.923 273 P HA 0.113 nan 4.420 nan 0.000 0.269 273 P C -0.021 177.316 177.300 0.062 0.000 1.215 273 P CA 0.129 63.170 63.100 -0.099 0.000 0.780 273 P CB 0.386 31.660 31.700 -0.710 0.000 0.898 274 E N 0.206 120.414 120.200 0.013 0.000 2.408 274 E HA 0.005 4.396 4.350 0.067 0.000 0.259 274 E C 1.185 177.891 176.600 0.176 0.000 1.110 274 E CA -0.485 55.967 56.400 0.086 0.000 0.929 274 E CB 0.457 30.184 29.700 0.046 0.000 0.971 274 E HN 0.106 nan 8.360 nan 0.000 0.438 275 V N 2.275 122.307 119.914 0.197 0.000 2.324 275 V HA -0.331 3.829 4.120 0.067 0.000 0.250 275 V C 2.056 178.278 176.094 0.213 0.000 1.060 275 V CA 2.407 64.848 62.300 0.235 0.000 1.042 275 V CB -0.785 31.115 31.823 0.129 0.000 0.650 275 V HN 0.845 nan 8.190 nan 0.000 0.450 276 A N -0.453 122.449 122.820 0.136 0.000 1.978 276 A HA -0.258 4.103 4.320 0.067 0.000 0.220 276 A C 2.172 179.834 177.584 0.129 0.000 1.170 276 A CA 1.925 54.036 52.037 0.124 0.000 0.636 276 A CB -0.446 18.603 19.000 0.082 0.000 0.810 276 A HN 0.658 nan 8.150 nan 0.000 0.448 277 E N -1.283 118.941 120.200 0.040 0.000 2.150 277 E HA -0.130 4.260 4.350 0.067 0.000 0.193 277 E C 1.500 178.032 176.600 -0.113 0.000 0.985 277 E CA 1.056 57.417 56.400 -0.064 0.000 0.814 277 E CB -0.247 29.276 29.700 -0.295 0.000 0.752 277 E HN 0.724 nan 8.360 nan 0.000 0.466 278 F N 0.161 120.108 119.950 -0.005 0.000 2.325 278 F HA -0.143 4.433 4.527 0.082 0.000 0.299 278 F C 2.171 178.071 175.800 0.167 0.000 1.090 278 F CA 0.543 58.574 58.000 0.051 0.000 1.392 278 F CB -0.263 38.743 39.000 0.010 0.000 1.053 278 F HN -0.118 nan 8.300 nan 0.000 0.521 279 V N -0.902 119.205 119.914 0.321 0.000 2.307 279 V HA -0.320 3.841 4.120 0.067 0.000 0.245 279 V C 2.084 178.340 176.094 0.270 0.000 1.045 279 V CA 1.839 64.304 62.300 0.275 0.000 1.024 279 V CB -0.955 30.996 31.823 0.214 0.000 0.651 279 V HN 0.370 nan 8.190 nan 0.000 0.449 280 Y N 2.051 122.441 120.300 0.150 0.000 2.114 280 Y HA -0.275 4.319 4.550 0.073 0.000 0.282 280 Y C 2.179 178.190 175.900 0.185 0.000 1.165 280 Y CA 2.306 60.489 58.100 0.138 0.000 1.148 280 Y CB -0.308 38.222 38.460 0.116 0.000 0.972 280 Y HN 0.405 nan 8.280 nan 0.000 0.504 281 I N -1.122 119.620 120.570 0.286 0.000 3.001 281 I HA -0.060 4.150 4.170 0.067 0.000 0.268 281 I C 1.927 178.299 176.117 0.425 0.000 1.267 281 I CA 1.560 63.044 61.300 0.306 0.000 1.472 281 I CB -1.510 36.725 38.000 0.390 0.000 1.089 281 I HN 0.276 nan 8.210 nan 0.000 0.468 282 T N -3.258 111.492 114.554 0.327 0.000 3.194 282 T HA 0.078 4.469 4.350 0.067 0.000 0.251 282 T C 0.544 175.224 174.700 -0.034 0.000 1.132 282 T CA 0.270 62.479 62.100 0.182 0.000 1.028 282 T CB -0.759 68.275 68.868 0.278 0.000 0.976 282 T HN 0.352 nan 8.240 nan 0.000 0.535 283 D N 1.318 121.672 120.400 -0.076 0.000 2.870 283 D HA -0.156 4.525 4.640 0.067 0.000 0.228 283 D C 0.058 176.284 176.300 -0.125 0.000 1.147 283 D CA 1.334 55.240 54.000 -0.156 0.000 0.757 283 D CB -2.043 38.675 40.800 -0.136 0.000 1.091 283 D HN 0.704 nan 8.370 nan 0.000 0.429 284 D N -3.264 117.091 120.400 -0.074 0.000 2.870 284 D HA -0.201 4.479 4.640 0.067 0.000 0.228 284 D C 1.008 177.235 176.300 -0.122 0.000 1.147 284 D CA 1.422 55.396 54.000 -0.044 0.000 0.757 284 D CB -1.171 39.620 40.800 -0.015 0.000 1.091 284 D HN 0.372 nan 8.370 nan 0.000 0.429 285 T N -1.400 113.000 114.554 -0.255 0.000 2.867 285 T HA -0.108 4.282 4.350 0.067 0.000 0.268 285 T C 0.442 174.776 174.700 -0.609 0.000 1.057 285 T CA 1.166 62.944 62.100 -0.537 0.000 1.136 285 T CB 0.025 68.366 68.868 -0.879 0.000 0.874 285 T HN 0.303 nan 8.240 nan 0.000 0.466 286 Y N 0.549 120.852 120.300 0.004 0.000 2.536 286 Y HA 0.480 5.069 4.550 0.065 0.000 0.347 286 Y C 0.570 176.490 175.900 0.033 0.000 1.000 286 Y CA -2.036 56.073 58.100 0.015 0.000 1.051 286 Y CB 0.945 39.417 38.460 0.020 0.000 1.259 286 Y HN -0.116 nan 8.280 nan 0.000 0.468 287 T N -2.373 112.301 114.554 0.201 0.000 2.902 287 T HA 0.262 4.652 4.350 0.067 0.000 0.280 287 T C 1.089 175.863 174.700 0.123 0.000 0.992 287 T CA -0.834 61.343 62.100 0.128 0.000 1.015 287 T CB 1.462 70.383 68.868 0.088 0.000 1.044 287 T HN 0.770 nan 8.240 nan 0.000 0.520 288 K N 0.478 120.939 120.400 0.101 0.000 2.063 288 K HA -0.175 4.185 4.320 0.067 0.000 0.208 288 K C 2.266 178.902 176.600 0.060 0.000 1.048 288 K CA 1.481 57.821 56.287 0.087 0.000 0.928 288 K CB -0.196 32.352 32.500 0.079 0.000 0.713 288 K HN 0.703 nan 8.250 nan 0.000 0.442 289 K N 0.657 121.088 120.400 0.052 0.000 2.063 289 K HA -0.228 4.133 4.320 0.067 0.000 0.208 289 K C 2.106 178.718 176.600 0.020 0.000 1.048 289 K CA 1.808 58.115 56.287 0.032 0.000 0.928 289 K CB 0.008 32.526 32.500 0.029 0.000 0.713 289 K HN 0.276 nan 8.250 nan 0.000 0.442 290 Q N -0.084 119.735 119.800 0.033 0.000 2.084 290 Q HA -0.131 4.249 4.340 0.067 0.000 0.202 290 Q C 2.135 178.108 176.000 -0.046 0.000 0.978 290 Q CA 1.558 57.363 55.803 0.004 0.000 0.844 290 Q CB 0.060 28.827 28.738 0.047 0.000 0.898 290 Q HN 0.158 nan 8.270 nan 0.000 0.426 291 V N 0.721 120.623 119.914 -0.019 0.000 2.295 291 V HA -0.244 3.916 4.120 0.067 0.000 0.246 291 V C 2.108 178.169 176.094 -0.055 0.000 1.049 291 V CA 1.275 63.545 62.300 -0.050 0.000 1.024 291 V CB -0.421 31.411 31.823 0.016 0.000 0.648 291 V HN 0.284 nan 8.190 nan 0.000 0.447 292 L N -0.292 120.921 121.223 -0.017 0.000 2.093 292 L HA -0.082 4.299 4.340 0.067 0.000 0.208 292 L C 2.555 179.423 176.870 -0.003 0.000 1.085 292 L CA 1.746 56.581 54.840 -0.007 0.000 0.755 292 L CB -1.059 41.010 42.059 0.016 0.000 0.904 292 L HN 0.250 nan 8.230 nan 0.000 0.435 293 R N -1.718 118.771 120.500 -0.018 0.000 2.075 293 R HA -0.178 4.202 4.340 0.067 0.000 0.232 293 R C 2.143 178.429 176.300 -0.024 0.000 1.126 293 R CA 1.454 57.536 56.100 -0.030 0.000 0.963 293 R CB -0.389 29.882 30.300 -0.048 0.000 0.858 293 R HN 0.222 nan 8.270 nan 0.000 0.435 294 M N 1.327 120.885 119.600 -0.070 0.000 2.117 294 M HA -0.165 4.355 4.480 0.067 0.000 0.262 294 M C 1.980 178.200 176.300 -0.133 0.000 1.065 294 M CA 1.695 56.921 55.300 -0.124 0.000 1.114 294 M CB -0.284 32.190 32.600 -0.210 0.000 1.361 294 M HN 0.071 nan 8.290 nan 0.000 0.408 295 E N -1.329 118.800 120.200 -0.118 0.000 2.086 295 E HA -0.352 4.039 4.350 0.067 0.000 0.200 295 E C 2.056 178.594 176.600 -0.103 0.000 1.012 295 E CA 2.093 58.413 56.400 -0.133 0.000 0.812 295 E CB -0.425 29.210 29.700 -0.108 0.000 0.743 295 E HN 0.806 nan 8.360 nan 0.000 0.453 296 H N -0.511 118.486 119.070 -0.122 0.000 2.319 296 H HA -0.160 4.436 4.556 0.067 0.000 0.299 296 H C 2.202 177.472 175.328 -0.097 0.000 1.092 296 H CA 1.690 57.679 56.048 -0.098 0.000 1.302 296 H CB -0.101 29.638 29.762 -0.038 0.000 1.373 296 H HN 0.236 nan 8.280 nan 0.000 0.497 297 L N 0.182 121.508 121.223 0.172 0.000 2.012 297 L HA -0.152 4.229 4.340 0.067 0.000 0.210 297 L C 2.335 179.285 176.870 0.132 0.000 1.073 297 L CA 1.364 56.302 54.840 0.163 0.000 0.748 297 L CB -0.712 41.440 42.059 0.154 0.000 0.891 297 L HN 0.269 nan 8.230 nan 0.000 0.431 298 V N -0.416 119.490 119.914 -0.012 0.000 2.332 298 V HA -0.325 3.836 4.120 0.067 0.000 0.248 298 V C 2.592 178.595 176.094 -0.152 0.000 1.055 298 V CA 2.038 64.305 62.300 -0.055 0.000 1.038 298 V CB -0.598 31.045 31.823 -0.300 0.000 0.651 298 V HN 0.440 nan 8.190 nan 0.000 0.450 299 L N -0.564 120.454 121.223 -0.342 0.000 2.042 299 L HA -0.217 4.163 4.340 0.067 0.000 0.210 299 L C 2.674 179.228 176.870 -0.525 0.000 1.076 299 L CA 1.759 56.191 54.840 -0.680 0.000 0.749 299 L CB -0.581 40.831 42.059 -1.079 0.000 0.893 299 L HN 0.309 nan 8.230 nan 0.000 0.432 300 K N -0.557 119.686 120.400 -0.263 0.000 2.025 300 K HA -0.124 4.236 4.320 0.067 0.000 0.207 300 K C 2.038 178.622 176.600 -0.026 0.000 1.049 300 K CA 1.201 57.450 56.287 -0.065 0.000 0.933 300 K CB -0.285 32.236 32.500 0.034 0.000 0.714 300 K HN 0.124 nan 8.250 nan 0.000 0.438 301 V N 1.970 121.879 119.914 -0.008 0.000 2.427 301 V HA -0.187 3.974 4.120 0.067 0.000 0.248 301 V C 2.052 178.119 176.094 -0.046 0.000 1.051 301 V CA 1.492 63.773 62.300 -0.033 0.000 1.048 301 V CB -0.322 31.469 31.823 -0.054 0.000 0.666 301 V HN 0.283 nan 8.190 nan 0.000 0.456 302 L N -0.012 121.176 121.223 -0.059 0.000 2.591 302 L HA 0.303 4.683 4.340 0.067 0.000 0.228 302 L C 1.470 178.301 176.870 -0.065 0.000 1.133 302 L CA 0.565 55.353 54.840 -0.086 0.000 0.880 302 L CB -0.582 41.374 42.059 -0.171 0.000 1.033 302 L HN 0.402 nan 8.230 nan 0.000 0.450 303 A N -0.181 122.623 122.820 -0.027 0.000 2.783 303 A HA -0.293 4.067 4.320 0.067 0.000 0.292 303 A C 0.686 178.406 177.584 0.227 0.000 1.495 303 A CA 0.862 52.962 52.037 0.105 0.000 0.787 303 A CB -2.482 16.560 19.000 0.069 0.000 1.017 303 A HN 0.543 nan 8.150 nan 0.000 0.516 304 F N -2.525 117.363 119.950 -0.104 0.000 3.006 304 F HA -0.209 4.358 4.527 0.067 0.000 0.289 304 F C 0.336 176.069 175.800 -0.112 0.000 0.772 304 F CA 1.270 59.202 58.000 -0.112 0.000 1.162 304 F CB -1.282 37.674 39.000 -0.074 0.000 1.382 304 F HN 0.508 nan 8.300 nan 0.000 0.406 305 D N 1.909 122.303 120.400 -0.010 0.000 2.517 305 D HA 0.308 4.988 4.640 0.067 0.000 0.220 305 D C 1.173 177.390 176.300 -0.137 0.000 1.158 305 D CA 0.033 54.016 54.000 -0.027 0.000 0.992 305 D CB 0.254 41.050 40.800 -0.007 0.000 1.058 305 D HN 0.342 nan 8.370 nan 0.000 0.516 306 L N 0.226 121.331 121.223 -0.196 0.000 2.616 306 L HA 0.209 4.590 4.340 0.067 0.000 0.229 306 L C 1.303 177.877 176.870 -0.494 0.000 1.110 306 L CA 0.022 54.618 54.840 -0.406 0.000 0.884 306 L CB 0.337 42.081 42.059 -0.525 0.000 1.115 306 L HN 0.136 nan 8.230 nan 0.000 0.481 307 A N 1.375 124.004 122.820 -0.318 0.000 3.118 307 A HA 0.569 4.930 4.320 0.067 0.000 0.256 307 A C 0.680 178.219 177.584 -0.075 0.000 1.667 307 A CA -0.168 51.735 52.037 -0.223 0.000 1.338 307 A CB -0.626 18.472 19.000 0.164 0.000 1.127 307 A HN 0.204 nan 8.150 nan 0.000 0.634 308 A N 2.001 124.769 122.820 -0.086 0.000 2.331 308 A HA 0.675 5.036 4.320 0.067 0.000 0.283 308 A C -2.592 174.978 177.584 -0.023 0.000 1.142 308 A CA -1.591 50.435 52.037 -0.017 0.000 0.812 308 A CB 0.075 19.100 19.000 0.042 0.000 1.074 308 A HN 0.424 nan 8.150 nan 0.000 0.497 309 P HA 0.280 nan 4.420 nan 0.000 0.271 309 P C -0.009 177.323 177.300 0.053 0.000 1.216 309 P CA 0.216 63.306 63.100 -0.016 0.000 0.776 309 P CB 0.924 32.648 31.700 0.041 0.000 0.881 310 T N -1.199 113.366 114.554 0.020 0.000 2.930 310 T HA 0.452 4.842 4.350 0.067 0.000 0.290 310 T C 1.246 175.999 174.700 0.088 0.000 1.052 310 T CA -0.820 61.309 62.100 0.048 0.000 1.017 310 T CB 0.658 69.503 68.868 -0.039 0.000 1.137 310 T HN 0.104 nan 8.240 nan 0.000 0.511 311 I N 1.040 121.653 120.570 0.072 0.000 2.185 311 I HA -0.257 3.953 4.170 0.067 0.000 0.246 311 I C 2.243 178.286 176.117 -0.123 0.000 1.088 311 I CA 1.516 62.837 61.300 0.035 0.000 1.347 311 I CB -0.453 37.575 38.000 0.046 0.000 1.041 311 I HN 0.613 nan 8.210 nan 0.000 0.415 312 N N 0.420 118.908 118.700 -0.355 0.000 2.244 312 N HA -0.169 4.611 4.740 0.067 0.000 0.183 312 N C 1.796 177.143 175.510 -0.271 0.000 1.016 312 N CA 1.026 53.876 53.050 -0.332 0.000 0.866 312 N CB -0.223 38.033 38.487 -0.386 0.000 0.980 312 N HN 0.451 nan 8.380 nan 0.000 0.430 313 Q N -0.982 118.666 119.800 -0.255 0.000 2.167 313 Q HA -0.029 4.352 4.340 0.067 0.000 0.202 313 Q C 1.253 176.970 176.000 -0.471 0.000 0.970 313 Q CA 0.974 56.580 55.803 -0.327 0.000 0.855 313 Q CB -0.115 28.411 28.738 -0.354 0.000 0.911 313 Q HN 0.373 nan 8.270 nan 0.000 0.438 314 F N 0.209 119.956 119.950 -0.338 0.000 2.187 314 F HA -0.104 4.464 4.527 0.068 0.000 0.295 314 F C 1.994 177.195 175.800 -1.000 0.000 1.091 314 F CA 0.730 58.371 58.000 -0.598 0.000 1.308 314 F CB -0.316 38.361 39.000 -0.539 0.000 1.030 314 F HN -0.014 nan 8.300 nan 0.000 0.487 315 L N -0.032 120.828 121.223 -0.605 0.000 2.013 315 L HA -0.277 4.103 4.340 0.067 0.000 0.212 315 L C 2.730 178.877 176.870 -1.204 0.000 1.073 315 L CA 2.116 56.461 54.840 -0.826 0.000 0.753 315 L CB -1.234 40.463 42.059 -0.603 0.000 0.890 315 L HN 0.333 nan 8.230 nan 0.000 0.432 316 T N -3.466 110.622 114.554 -0.777 0.000 2.833 316 T HA -0.235 4.156 4.350 0.067 0.000 0.269 316 T C 1.721 176.261 174.700 -0.265 0.000 1.054 316 T CA 1.179 62.990 62.100 -0.482 0.000 1.135 316 T CB -0.289 68.479 68.868 -0.168 0.000 0.869 316 T HN 0.409 nan 8.240 nan 0.000 0.466 317 Q N -0.273 119.370 119.800 -0.261 0.000 2.079 317 Q HA -0.068 4.313 4.340 0.067 0.000 0.200 317 Q C 2.191 178.217 176.000 0.044 0.000 0.974 317 Q CA 1.395 57.153 55.803 -0.074 0.000 0.840 317 Q CB -0.320 28.414 28.738 -0.007 0.000 0.898 317 Q HN 0.573 nan 8.270 nan 0.000 0.430 318 Y N -0.422 119.729 120.300 -0.250 0.000 2.224 318 Y HA -0.180 4.411 4.550 0.069 0.000 0.289 318 Y C 2.034 177.683 175.900 -0.419 0.000 1.146 318 Y CA 0.298 58.132 58.100 -0.443 0.000 1.182 318 Y CB -0.700 37.403 38.460 -0.595 0.000 0.983 318 Y HN 0.102 nan 8.280 nan 0.000 0.524 319 F N -0.305 119.539 119.950 -0.176 0.000 2.202 319 F HA -0.181 4.385 4.527 0.065 0.000 0.301 319 F C 2.161 177.973 175.800 0.019 0.000 1.082 319 F CA 0.484 58.446 58.000 -0.064 0.000 1.313 319 F CB -1.479 37.548 39.000 0.044 0.000 1.024 319 F HN 0.046 nan 8.300 nan 0.000 0.495 320 L N -0.898 120.449 121.223 0.207 0.000 2.450 320 L HA -0.206 4.175 4.340 0.067 0.000 0.224 320 L C 1.911 178.769 176.870 -0.020 0.000 1.149 320 L CA 0.966 55.847 54.840 0.070 0.000 0.816 320 L CB -0.714 41.325 42.059 -0.033 0.000 0.932 320 L HN 0.296 nan 8.230 nan 0.000 0.449 321 H N -0.706 118.351 119.070 -0.022 0.000 2.539 321 H HA 0.135 4.731 4.556 0.067 0.000 0.269 321 H C 0.436 175.809 175.328 0.075 0.000 0.980 321 H CA -0.200 55.834 56.048 -0.023 0.000 1.152 321 H CB 0.333 30.026 29.762 -0.115 0.000 1.407 321 H HN 0.486 nan 8.280 nan 0.000 0.564 322 Q N 1.325 121.266 119.800 0.236 0.000 2.373 322 Q HA 0.112 4.493 4.340 0.067 0.000 0.255 322 Q C 0.053 176.116 176.000 0.106 0.000 0.980 322 Q CA 0.195 56.134 55.803 0.227 0.000 0.882 322 Q CB 0.908 29.785 28.738 0.231 0.000 1.249 322 Q HN 0.223 nan 8.270 nan 0.000 0.438 323 Q N 2.656 122.506 119.800 0.083 0.000 2.771 323 Q HA 0.318 4.699 4.340 0.067 0.000 0.247 323 Q C -2.222 173.795 176.000 0.028 0.000 0.986 323 Q CA -1.294 54.533 55.803 0.041 0.000 0.713 323 Q CB 1.345 30.103 28.738 0.033 0.000 1.241 323 Q HN 0.574 nan 8.270 nan 0.000 0.488 324 P HA 0.535 nan 4.420 nan 0.000 0.287 324 P C -0.691 176.623 177.300 0.024 0.000 1.296 324 P CA -0.650 62.460 63.100 0.017 0.000 0.811 324 P CB 0.726 32.428 31.700 0.003 0.000 1.211 325 A N 1.236 124.068 122.820 0.019 0.000 2.511 325 A HA 0.219 4.579 4.320 0.067 0.000 0.242 325 A C 0.361 177.927 177.584 -0.030 0.000 1.069 325 A CA 0.027 52.069 52.037 0.008 0.000 0.763 325 A CB -0.720 18.282 19.000 0.004 0.000 1.001 325 A HN 0.628 nan 8.150 nan 0.000 0.498 326 N N 1.695 120.358 118.700 -0.062 0.000 2.461 326 N HA 0.166 4.946 4.740 0.067 0.000 0.284 326 N C 0.451 175.853 175.510 -0.179 0.000 1.049 326 N CA -0.537 52.454 53.050 -0.099 0.000 0.889 326 N CB 1.462 39.907 38.487 -0.070 0.000 1.365 326 N HN 0.490 nan 8.380 nan 0.000 0.499 327 C N 2.891 122.042 119.300 -0.248 0.000 2.425 327 C HA -0.014 4.487 4.460 0.067 0.000 0.277 327 C C 2.384 177.105 174.990 -0.449 0.000 1.280 327 C CA 0.516 59.270 59.018 -0.440 0.000 1.744 327 C CB -0.386 26.890 27.740 -0.773 0.000 1.989 327 C HN 0.717 nan 8.230 nan 0.000 0.491 328 K N 0.638 120.853 120.400 -0.307 0.000 2.057 328 K HA -0.122 4.239 4.320 0.067 0.000 0.207 328 K C 1.958 178.514 176.600 -0.073 0.000 1.049 328 K CA 1.233 57.438 56.287 -0.136 0.000 0.931 328 K CB -0.311 32.146 32.500 -0.072 0.000 0.714 328 K HN 0.360 nan 8.250 nan 0.000 0.440 329 V N 1.926 121.778 119.914 -0.103 0.000 2.295 329 V HA -0.252 3.909 4.120 0.067 0.000 0.246 329 V C 2.050 178.089 176.094 -0.092 0.000 1.049 329 V CA 1.802 64.057 62.300 -0.076 0.000 1.024 329 V CB -0.427 31.349 31.823 -0.079 0.000 0.648 329 V HN 0.352 nan 8.190 nan 0.000 0.447 330 E N 0.042 120.060 120.200 -0.303 0.000 2.051 330 E HA -0.183 4.208 4.350 0.067 0.000 0.192 330 E C 2.437 179.016 176.600 -0.034 0.000 0.991 330 E CA 1.654 57.662 56.400 -0.653 0.000 0.799 330 E CB -0.264 28.931 29.700 -0.842 0.000 0.748 330 E HN 0.488 nan 8.360 nan 0.000 0.449 331 S N 0.986 116.744 115.700 0.098 0.000 2.383 331 S HA -0.118 4.392 4.470 0.067 0.000 0.227 331 S C 1.902 176.684 174.600 0.304 0.000 1.026 331 S CA 0.559 58.970 58.200 0.351 0.000 0.981 331 S CB -0.158 63.335 63.200 0.489 0.000 0.818 331 S HN 0.119 nan 8.310 nan 0.000 0.472 332 L N 1.975 123.305 121.223 0.178 0.000 2.046 332 L HA 0.041 4.422 4.340 0.067 0.000 0.208 332 L C 2.308 179.254 176.870 0.127 0.000 1.077 332 L CA 1.826 56.750 54.840 0.139 0.000 0.747 332 L CB -1.056 41.053 42.059 0.084 0.000 0.896 332 L HN 0.240 nan 8.230 nan 0.000 0.432 333 A N -0.839 122.099 122.820 0.196 0.000 1.933 333 A HA -0.203 4.157 4.320 0.067 0.000 0.218 333 A C 2.220 179.934 177.584 0.217 0.000 1.175 333 A CA 1.991 54.190 52.037 0.269 0.000 0.628 333 A CB -0.489 18.866 19.000 0.591 0.000 0.814 333 A HN 0.479 nan 8.150 nan 0.000 0.444 334 M N -1.774 117.998 119.600 0.285 0.000 2.117 334 M HA -0.079 4.441 4.480 0.067 0.000 0.262 334 M C 2.179 178.448 176.300 -0.052 0.000 1.065 334 M CA 1.346 56.778 55.300 0.221 0.000 1.114 334 M CB -1.178 31.663 32.600 0.401 0.000 1.361 334 M HN 0.549 nan 8.290 nan 0.000 0.408 335 F N 1.898 121.531 119.950 -0.529 0.000 2.065 335 F HA -0.238 4.328 4.527 0.065 0.000 0.298 335 F C 2.056 177.535 175.800 -0.535 0.000 1.112 335 F CA 1.709 59.093 58.000 -1.027 0.000 1.212 335 F CB -0.727 37.730 39.000 -0.904 0.000 0.975 335 F HN 0.010 nan 8.300 nan 0.000 0.476 336 L N -0.140 120.747 121.223 -0.560 0.000 2.046 336 L HA -0.122 4.258 4.340 0.067 0.000 0.208 336 L C 2.844 179.462 176.870 -0.419 0.000 1.077 336 L CA 1.343 55.826 54.840 -0.595 0.000 0.747 336 L CB -1.683 40.140 42.059 -0.394 0.000 0.896 336 L HN 0.346 nan 8.230 nan 0.000 0.432 337 G N -0.696 107.972 108.800 -0.220 0.000 2.422 337 G HA2 -0.261 3.740 3.960 0.067 0.000 0.218 337 G HA3 -0.261 3.740 3.960 0.067 0.000 0.218 337 G C 1.506 176.336 174.900 -0.116 0.000 1.146 337 G CA 0.640 45.676 45.100 -0.106 0.000 0.769 337 G HN 0.390 nan 8.290 nan 0.000 0.547 338 E N -0.247 119.851 120.200 -0.170 0.000 2.072 338 E HA 0.034 4.424 4.350 0.067 0.000 0.190 338 E C 2.582 178.994 176.600 -0.314 0.000 0.982 338 E CA 0.161 56.435 56.400 -0.210 0.000 0.803 338 E CB -0.142 29.483 29.700 -0.126 0.000 0.755 338 E HN 0.394 nan 8.360 nan 0.000 0.453 339 L N 0.873 121.819 121.223 -0.463 0.000 2.081 339 L HA -0.230 4.151 4.340 0.067 0.000 0.212 339 L C 2.662 179.301 176.870 -0.385 0.000 1.080 339 L CA 1.491 56.055 54.840 -0.459 0.000 0.754 339 L CB -0.607 41.087 42.059 -0.609 0.000 0.893 339 L HN 0.246 nan 8.230 nan 0.000 0.433 340 S N -0.230 115.175 115.700 -0.491 0.000 2.447 340 S HA -0.094 4.417 4.470 0.067 0.000 0.233 340 S C 1.875 176.326 174.600 -0.249 0.000 1.006 340 S CA 0.567 58.356 58.200 -0.684 0.000 0.957 340 S CB -0.458 62.173 63.200 -0.948 0.000 0.773 340 S HN 0.412 nan 8.310 nan 0.000 0.507 341 L N 0.691 121.795 121.223 -0.198 0.000 2.131 341 L HA -0.020 4.361 4.340 0.067 0.000 0.210 341 L C 2.430 179.280 176.870 -0.033 0.000 1.092 341 L CA 0.747 55.520 54.840 -0.111 0.000 0.759 341 L CB -0.590 41.346 42.059 -0.204 0.000 0.903 341 L HN 0.322 nan 8.230 nan 0.000 0.435 342 I N -0.536 120.004 120.570 -0.050 0.000 2.315 342 I HA -0.147 4.063 4.170 0.067 0.000 0.248 342 I C 0.346 176.523 176.117 0.101 0.000 1.117 342 I CA 1.279 62.582 61.300 0.005 0.000 1.404 342 I CB -0.583 37.361 38.000 -0.093 0.000 1.071 342 I HN 0.214 nan 8.210 nan 0.000 0.419 343 D N 1.212 121.708 120.400 0.159 0.000 2.472 343 D HA 0.361 5.041 4.640 0.067 0.000 0.234 343 D C 1.124 177.537 176.300 0.190 0.000 1.088 343 D CA -0.010 54.117 54.000 0.212 0.000 0.882 343 D CB 1.906 42.884 40.800 0.297 0.000 1.037 343 D HN -0.001 nan 8.370 nan 0.000 0.520 344 A N 2.346 125.222 122.820 0.094 0.000 1.940 344 A HA -0.164 4.197 4.320 0.067 0.000 0.219 344 A C 1.054 178.619 177.584 -0.031 0.000 1.176 344 A CA 1.154 53.210 52.037 0.031 0.000 0.631 344 A CB -0.011 18.956 19.000 -0.055 0.000 0.814 344 A HN 0.395 nan 8.150 nan 0.000 0.446 345 D N -1.018 119.351 120.400 -0.052 0.000 2.317 345 D HA 0.354 5.035 4.640 0.067 0.000 0.234 345 D C -1.824 174.397 176.300 -0.131 0.000 1.112 345 D CA -2.164 51.771 54.000 -0.108 0.000 0.840 345 D CB 1.412 42.153 40.800 -0.098 0.000 1.078 345 D HN 0.099 nan 8.370 nan 0.000 0.486 346 P HA 0.024 nan 4.420 nan 0.000 0.257 346 P C 0.600 177.694 177.300 -0.343 0.000 1.241 346 P CA 0.169 63.044 63.100 -0.375 0.000 0.816 346 P CB 0.152 31.593 31.700 -0.432 0.000 1.150 347 Y N -0.428 119.908 120.300 0.060 0.000 2.509 347 Y HA -0.010 4.581 4.550 0.069 0.000 0.293 347 Y C 2.110 178.044 175.900 0.058 0.000 1.133 347 Y CA 0.276 58.461 58.100 0.143 0.000 1.283 347 Y CB -1.012 37.526 38.460 0.129 0.000 1.001 347 Y HN -0.166 nan 8.280 nan 0.000 0.555 348 L N 0.964 122.232 121.223 0.075 0.000 2.187 348 L HA -0.226 4.155 4.340 0.067 0.000 0.213 348 L C 2.300 179.135 176.870 -0.058 0.000 1.100 348 L CA 1.669 56.524 54.840 0.025 0.000 0.765 348 L CB -0.792 41.254 42.059 -0.023 0.000 0.904 348 L HN 0.323 nan 8.230 nan 0.000 0.437 349 K N -2.290 117.977 120.400 -0.222 0.000 2.418 349 K HA -0.092 4.268 4.320 0.067 0.000 0.195 349 K C -0.306 176.072 176.600 -0.370 0.000 1.035 349 K CA 0.297 56.372 56.287 -0.353 0.000 1.003 349 K CB -0.103 32.102 32.500 -0.491 0.000 0.793 349 K HN 0.079 nan 8.250 nan 0.000 0.494 350 Y N 1.559 121.864 120.300 0.008 0.000 2.361 350 Y HA 0.356 4.946 4.550 0.067 0.000 0.332 350 Y C 0.359 176.262 175.900 0.004 0.000 1.101 350 Y CA -1.340 56.760 58.100 -0.001 0.000 1.137 350 Y CB 1.111 39.594 38.460 0.038 0.000 1.207 350 Y HN -0.176 nan 8.280 nan 0.000 0.463 351 L N 4.740 126.042 121.223 0.132 0.000 2.436 351 L HA 0.199 4.579 4.340 0.067 0.000 0.265 351 L C -1.403 175.482 176.870 0.025 0.000 1.168 351 L CA -1.612 53.260 54.840 0.053 0.000 0.815 351 L CB 0.699 42.759 42.059 0.001 0.000 1.109 351 L HN 0.458 nan 8.230 nan 0.000 0.462 352 P HA -0.201 nan 4.420 nan 0.000 0.216 352 P C 1.559 178.777 177.300 -0.137 0.000 1.153 352 P CA 1.541 64.662 63.100 0.035 0.000 0.858 352 P CB 0.123 31.930 31.700 0.178 0.000 0.789 353 S N -1.582 113.799 115.700 -0.533 0.000 2.399 353 S HA -0.104 4.406 4.470 0.067 0.000 0.231 353 S C 1.959 176.531 174.600 -0.047 0.000 1.022 353 S CA 1.319 59.040 58.200 -0.798 0.000 0.983 353 S CB -1.600 60.917 63.200 -1.139 0.000 0.803 353 S HN -0.032 nan 8.310 nan 0.000 0.480 354 V N 1.858 121.704 119.914 -0.113 0.000 2.346 354 V HA 0.009 4.170 4.120 0.067 0.000 0.244 354 V C 2.430 178.420 176.094 -0.173 0.000 1.037 354 V CA 1.461 63.614 62.300 -0.245 0.000 1.029 354 V CB -0.651 30.986 31.823 -0.311 0.000 0.663 354 V HN 0.453 nan 8.190 nan 0.000 0.454 355 I N 0.717 121.232 120.570 -0.091 0.000 2.208 355 I HA -0.256 3.954 4.170 0.067 0.000 0.245 355 I C 2.685 178.798 176.117 -0.007 0.000 1.097 355 I CA 1.557 62.810 61.300 -0.078 0.000 1.363 355 I CB -0.606 37.375 38.000 -0.031 0.000 1.051 355 I HN 0.282 nan 8.210 nan 0.000 0.413 356 A N 0.774 123.637 122.820 0.071 0.000 1.908 356 A HA -0.220 4.141 4.320 0.067 0.000 0.218 356 A C 2.551 180.392 177.584 0.429 0.000 1.181 356 A CA 2.094 54.250 52.037 0.199 0.000 0.627 356 A CB -0.936 18.129 19.000 0.108 0.000 0.818 356 A HN 0.444 nan 8.150 nan 0.000 0.445 357 A N -0.250 122.814 122.820 0.406 0.000 1.877 357 A HA 0.158 4.519 4.320 0.067 0.000 0.216 357 A C 2.533 180.069 177.584 -0.079 0.000 1.186 357 A CA 2.211 54.300 52.037 0.087 0.000 0.620 357 A CB -1.080 17.686 19.000 -0.390 0.000 0.822 357 A HN 1.103 nan 8.150 nan 0.000 0.443 358 A N -0.213 122.526 122.820 -0.135 0.000 1.902 358 A HA 0.171 4.531 4.320 0.067 0.000 0.217 358 A C 2.500 180.119 177.584 0.059 0.000 1.181 358 A CA 2.087 54.062 52.037 -0.103 0.000 0.623 358 A CB -0.995 17.897 19.000 -0.180 0.000 0.818 358 A HN 1.056 nan 8.150 nan 0.000 0.443 359 A N -1.210 121.663 122.820 0.090 0.000 1.902 359 A HA -0.030 4.330 4.320 0.067 0.000 0.217 359 A C 2.042 179.779 177.584 0.255 0.000 1.181 359 A CA 1.631 53.737 52.037 0.114 0.000 0.623 359 A CB -0.690 18.361 19.000 0.085 0.000 0.818 359 A HN 0.658 nan 8.150 nan 0.000 0.443 360 F N 0.241 120.360 119.950 0.281 0.000 2.113 360 F HA -0.151 4.417 4.527 0.067 0.000 0.297 360 F C 2.210 178.222 175.800 0.353 0.000 1.103 360 F CA 2.174 60.417 58.000 0.405 0.000 1.248 360 F CB -0.750 38.613 39.000 0.605 0.000 0.999 360 F HN 0.511 nan 8.300 nan 0.000 0.475 361 H N -0.286 118.908 119.070 0.206 0.000 2.319 361 H HA -0.191 4.405 4.556 0.067 0.000 0.299 361 H C 2.085 177.429 175.328 0.027 0.000 1.092 361 H CA 2.400 58.497 56.048 0.081 0.000 1.302 361 H CB -0.602 29.212 29.762 0.086 0.000 1.373 361 H HN 0.309 nan 8.280 nan 0.000 0.497 362 L N 0.374 121.591 121.223 -0.009 0.000 2.083 362 L HA 0.008 4.388 4.340 0.067 0.000 0.209 362 L C 2.449 179.329 176.870 0.016 0.000 1.083 362 L CA 1.902 56.750 54.840 0.013 0.000 0.752 362 L CB -1.319 40.811 42.059 0.120 0.000 0.899 362 L HN 0.449 nan 8.230 nan 0.000 0.433 363 A N -0.794 122.015 122.820 -0.019 0.000 1.873 363 A HA -0.187 4.173 4.320 0.067 0.000 0.215 363 A C 2.239 179.766 177.584 -0.096 0.000 1.186 363 A CA 1.795 53.820 52.037 -0.020 0.000 0.616 363 A CB -0.992 18.028 19.000 0.032 0.000 0.823 363 A HN 0.441 nan 8.150 nan 0.000 0.442 364 L N -1.717 119.358 121.223 -0.248 0.000 2.012 364 L HA -0.169 4.211 4.340 0.067 0.000 0.210 364 L C 2.325 179.101 176.870 -0.156 0.000 1.073 364 L CA 2.345 57.018 54.840 -0.279 0.000 0.748 364 L CB -0.829 40.937 42.059 -0.488 0.000 0.891 364 L HN 0.520 nan 8.230 nan 0.000 0.431 365 Y N -0.001 120.106 120.300 -0.321 0.000 2.145 365 Y HA -0.253 4.337 4.550 0.067 0.000 0.286 365 Y C 2.491 178.330 175.900 -0.102 0.000 1.145 365 Y CA 2.298 60.254 58.100 -0.241 0.000 1.148 365 Y CB -0.772 37.465 38.460 -0.372 0.000 0.981 365 Y HN 0.220 nan 8.280 nan 0.000 0.507 366 T N -0.464 114.061 114.554 -0.047 0.000 2.684 366 T HA -0.195 4.195 4.350 0.067 0.000 0.267 366 T C 1.998 176.645 174.700 -0.088 0.000 1.036 366 T CA 2.010 64.093 62.100 -0.027 0.000 1.148 366 T CB -0.751 68.228 68.868 0.184 0.000 0.863 366 T HN 0.203 nan 8.240 nan 0.000 0.436 367 V N 1.427 121.298 119.914 -0.072 0.000 2.379 367 V HA -0.044 4.117 4.120 0.067 0.000 0.243 367 V C 2.758 178.794 176.094 -0.097 0.000 1.035 367 V CA 1.920 64.179 62.300 -0.067 0.000 1.035 367 V CB -0.715 31.078 31.823 -0.050 0.000 0.673 367 V HN 0.711 nan 8.190 nan 0.000 0.457 368 T N -3.759 110.725 114.554 -0.116 0.000 2.985 368 T HA 0.375 4.766 4.350 0.067 0.000 0.254 368 T C 1.547 176.175 174.700 -0.119 0.000 1.021 368 T CA 1.011 63.053 62.100 -0.098 0.000 0.957 368 T CB 0.975 69.803 68.868 -0.067 0.000 1.047 368 T HN 0.935 nan 8.240 nan 0.000 0.511 369 G N 1.225 109.900 108.800 -0.208 0.000 2.179 369 G HA2 -0.255 3.745 3.960 0.067 0.000 0.260 369 G HA3 -0.255 3.745 3.960 0.067 0.000 0.260 369 G C -0.063 174.839 174.900 0.003 0.000 0.977 369 G CA 0.291 45.242 45.100 -0.249 0.000 0.641 369 G HN 0.696 nan 8.290 nan 0.000 0.533 370 Q N 0.081 119.894 119.800 0.022 0.000 2.249 370 Q HA 0.708 5.088 4.340 0.067 0.000 0.226 370 Q C 0.021 176.102 176.000 0.134 0.000 0.983 370 Q CA -0.045 55.807 55.803 0.081 0.000 0.930 370 Q CB 1.285 30.041 28.738 0.030 0.000 1.193 370 Q HN 0.257 nan 8.270 nan 0.000 0.508 371 S N -0.457 115.350 115.700 0.178 0.000 2.638 371 S HA 0.268 4.778 4.470 0.067 0.000 0.302 371 S C -1.325 173.502 174.600 0.379 0.000 1.096 371 S CA -0.817 57.584 58.200 0.335 0.000 0.953 371 S CB 0.764 64.185 63.200 0.369 0.000 1.107 371 S HN 0.616 nan 8.310 nan 0.000 0.503 372 W N 5.383 126.922 121.300 0.398 0.000 2.571 372 W HA -0.041 4.658 4.660 0.066 0.000 0.351 372 W C -2.493 174.111 176.519 0.141 0.000 1.106 372 W CA -0.410 57.071 57.345 0.226 0.000 1.158 372 W CB 0.023 29.539 29.460 0.093 0.000 1.161 372 W HN 0.344 nan 8.180 nan 0.000 0.578 373 P HA -0.025 nan 4.420 nan 0.000 0.277 373 P C 0.324 177.449 177.300 -0.292 0.000 1.240 373 P CA 0.181 63.183 63.100 -0.163 0.000 0.798 373 P CB 1.113 32.761 31.700 -0.087 0.000 0.979 374 E N 2.181 122.310 120.200 -0.119 0.000 2.130 374 E HA -0.221 4.170 4.350 0.067 0.000 0.196 374 E C 1.740 178.269 176.600 -0.120 0.000 0.998 374 E CA 2.358 58.705 56.400 -0.088 0.000 0.806 374 E CB -0.826 28.860 29.700 -0.023 0.000 0.738 374 E HN 0.443 nan 8.360 nan 0.000 0.459 375 S N -0.238 115.403 115.700 -0.098 0.000 2.399 375 S HA -0.136 4.374 4.470 0.067 0.000 0.231 375 S C 2.062 176.553 174.600 -0.182 0.000 1.022 375 S CA 1.209 59.392 58.200 -0.029 0.000 0.983 375 S CB -0.497 62.785 63.200 0.136 0.000 0.803 375 S HN 0.367 nan 8.310 nan 0.000 0.480 376 L N 0.828 121.740 121.223 -0.519 0.000 2.240 376 L HA 0.060 4.440 4.340 0.067 0.000 0.211 376 L C 2.563 179.130 176.870 -0.505 0.000 1.106 376 L CA 0.377 54.690 54.840 -0.878 0.000 0.793 376 L CB -0.403 40.654 42.059 -1.670 0.000 0.927 376 L HN 0.231 nan 8.230 nan 0.000 0.446 377 V N -0.548 119.169 119.914 -0.329 0.000 2.287 377 V HA -0.295 3.865 4.120 0.067 0.000 0.248 377 V C 2.560 178.639 176.094 -0.026 0.000 1.053 377 V CA 1.527 63.835 62.300 0.013 0.000 1.027 377 V CB -0.528 31.335 31.823 0.066 0.000 0.646 377 V HN 0.470 nan 8.190 nan 0.000 0.447 378 Q N 0.105 119.866 119.800 -0.065 0.000 2.077 378 Q HA -0.264 4.117 4.340 0.067 0.000 0.206 378 Q C 2.305 178.276 176.000 -0.050 0.000 0.989 378 Q CA 2.069 57.851 55.803 -0.036 0.000 0.853 378 Q CB -0.423 28.304 28.738 -0.018 0.000 0.907 378 Q HN 0.675 nan 8.270 nan 0.000 0.418 379 K N 0.054 120.386 120.400 -0.113 0.000 2.031 379 K HA -0.102 4.259 4.320 0.067 0.000 0.205 379 K C 1.997 178.505 176.600 -0.154 0.000 1.049 379 K CA 1.774 57.969 56.287 -0.153 0.000 0.939 379 K CB 0.076 32.416 32.500 -0.267 0.000 0.717 379 K HN 0.332 nan 8.250 nan 0.000 0.438 380 T N -4.141 110.318 114.554 -0.158 0.000 3.015 380 T HA 0.211 4.602 4.350 0.067 0.000 0.250 380 T C 1.407 175.920 174.700 -0.311 0.000 1.057 380 T CA 0.678 62.646 62.100 -0.220 0.000 1.066 380 T CB 0.425 69.106 68.868 -0.311 0.000 0.959 380 T HN 0.409 nan 8.240 nan 0.000 0.488 381 G N 0.802 109.547 108.800 -0.093 0.000 2.184 381 G HA2 -0.241 3.760 3.960 0.067 0.000 0.264 381 G HA3 -0.241 3.760 3.960 0.067 0.000 0.264 381 G C -0.200 174.797 174.900 0.162 0.000 0.975 381 G CA 0.301 45.408 45.100 0.012 0.000 0.642 381 G HN 0.597 nan 8.290 nan 0.000 0.536 382 Y N 1.719 122.118 120.300 0.165 0.000 2.299 382 Y HA 0.604 5.194 4.550 0.067 0.000 0.326 382 Y C 1.162 177.176 175.900 0.191 0.000 1.164 382 Y CA -0.757 57.400 58.100 0.094 0.000 1.234 382 Y CB 1.184 39.621 38.460 -0.037 0.000 1.219 382 Y HN 0.367 nan 8.280 nan 0.000 0.497 383 T N -1.095 113.567 114.554 0.181 0.000 2.907 383 T HA 0.360 4.751 4.350 0.067 0.000 0.290 383 T C 0.716 175.338 174.700 -0.129 0.000 1.066 383 T CA -0.862 61.312 62.100 0.122 0.000 1.012 383 T CB 1.258 70.183 68.868 0.097 0.000 1.184 383 T HN 0.275 nan 8.240 nan 0.000 0.522 384 L N 0.968 122.114 121.223 -0.128 0.000 2.051 384 L HA -0.081 4.300 4.340 0.067 0.000 0.214 384 L C 2.746 179.490 176.870 -0.210 0.000 1.076 384 L CA 2.187 56.870 54.840 -0.262 0.000 0.758 384 L CB -1.281 40.648 42.059 -0.217 0.000 0.890 384 L HN 1.020 nan 8.230 nan 0.000 0.433 385 E N -0.856 119.272 120.200 -0.121 0.000 2.038 385 E HA -0.274 4.116 4.350 0.067 0.000 0.195 385 E C 1.965 178.497 176.600 -0.113 0.000 1.000 385 E CA 2.240 58.583 56.400 -0.095 0.000 0.803 385 E CB -0.090 29.582 29.700 -0.048 0.000 0.750 385 E HN 0.610 nan 8.360 nan 0.000 0.448 386 T N -1.143 113.341 114.554 -0.115 0.000 2.995 386 T HA -0.017 4.373 4.350 0.067 0.000 0.269 386 T C 1.931 176.487 174.700 -0.240 0.000 1.091 386 T CA 0.752 62.770 62.100 -0.135 0.000 1.128 386 T CB -0.189 68.632 68.868 -0.079 0.000 0.891 386 T HN 0.179 nan 8.240 nan 0.000 0.492 387 L N -0.047 120.987 121.223 -0.316 0.000 2.509 387 L HA 0.267 4.648 4.340 0.067 0.000 0.222 387 L C 2.785 179.473 176.870 -0.303 0.000 1.123 387 L CA 0.309 54.909 54.840 -0.400 0.000 0.856 387 L CB -0.423 41.306 42.059 -0.551 0.000 0.985 387 L HN 0.225 nan 8.230 nan 0.000 0.456 388 K N 1.110 121.373 120.400 -0.228 0.000 2.034 388 K HA -0.217 4.144 4.320 0.067 0.000 0.214 388 K C -0.454 176.070 176.600 -0.128 0.000 1.051 388 K CA 2.023 58.209 56.287 -0.169 0.000 0.931 388 K CB -0.789 31.636 32.500 -0.126 0.000 0.715 388 K HN 0.144 nan 8.250 nan 0.000 0.446 389 P HA -0.207 nan 4.420 nan 0.000 0.214 389 P C 1.564 178.817 177.300 -0.078 0.000 1.163 389 P CA 1.246 64.337 63.100 -0.015 0.000 0.889 389 P CB -0.107 31.643 31.700 0.083 0.000 0.790 390 C N -1.265 117.821 119.300 -0.357 0.000 2.429 390 C HA -0.094 4.407 4.460 0.067 0.000 0.277 390 C C 2.553 177.366 174.990 -0.294 0.000 1.262 390 C CA 0.536 59.096 59.018 -0.763 0.000 1.733 390 C CB -1.936 25.169 27.740 -1.058 0.000 2.010 390 C HN 0.097 nan 8.230 nan 0.000 0.483 391 L N 0.817 121.909 121.223 -0.218 0.000 2.012 391 L HA -0.092 4.289 4.340 0.067 0.000 0.210 391 L C 2.368 179.242 176.870 0.006 0.000 1.073 391 L CA 1.948 56.730 54.840 -0.098 0.000 0.748 391 L CB -0.728 41.248 42.059 -0.138 0.000 0.891 391 L HN 0.382 nan 8.230 nan 0.000 0.431 392 L N -0.938 120.280 121.223 -0.008 0.000 2.042 392 L HA -0.244 4.136 4.340 0.067 0.000 0.210 392 L C 2.296 179.222 176.870 0.094 0.000 1.076 392 L CA 1.422 56.297 54.840 0.058 0.000 0.749 392 L CB -0.871 41.203 42.059 0.024 0.000 0.893 392 L HN 0.310 nan 8.230 nan 0.000 0.432 393 D N -0.042 120.394 120.400 0.061 0.000 2.097 393 D HA -0.178 4.502 4.640 0.067 0.000 0.195 393 D C 2.117 178.543 176.300 0.210 0.000 0.989 393 D CA 1.140 55.192 54.000 0.087 0.000 0.827 393 D CB -0.120 40.689 40.800 0.015 0.000 0.966 393 D HN 0.110 nan 8.370 nan 0.000 0.456 394 L N 0.440 121.796 121.223 0.222 0.000 2.083 394 L HA -0.161 4.220 4.340 0.067 0.000 0.209 394 L C 2.237 179.237 176.870 0.216 0.000 1.083 394 L CA 1.683 56.644 54.840 0.203 0.000 0.752 394 L CB -0.667 41.428 42.059 0.060 0.000 0.899 394 L HN 0.086 nan 8.230 nan 0.000 0.433 395 H N -1.205 117.940 119.070 0.125 0.000 2.352 395 H HA -0.148 4.448 4.556 0.067 0.000 0.299 395 H C 2.137 177.552 175.328 0.146 0.000 1.097 395 H CA 1.891 58.033 56.048 0.157 0.000 1.311 395 H CB 0.152 29.976 29.762 0.103 0.000 1.377 395 H HN 0.328 nan 8.280 nan 0.000 0.504 396 Q N -0.366 119.453 119.800 0.031 0.000 2.079 396 Q HA -0.093 4.287 4.340 0.067 0.000 0.200 396 Q C 2.403 178.422 176.000 0.031 0.000 0.974 396 Q CA 1.807 57.590 55.803 -0.033 0.000 0.840 396 Q CB -0.675 28.077 28.738 0.023 0.000 0.898 396 Q HN 0.521 nan 8.270 nan 0.000 0.430 397 T N 1.076 115.703 114.554 0.122 0.000 2.684 397 T HA -0.191 4.200 4.350 0.067 0.000 0.267 397 T C 1.585 176.367 174.700 0.137 0.000 1.036 397 T CA 1.465 63.653 62.100 0.146 0.000 1.148 397 T CB -0.489 68.494 68.868 0.190 0.000 0.863 397 T HN 0.246 nan 8.240 nan 0.000 0.436 398 Y N 1.714 121.994 120.300 -0.034 0.000 2.128 398 Y HA -0.063 4.528 4.550 0.068 0.000 0.284 398 Y C 2.082 177.974 175.900 -0.013 0.000 1.154 398 Y CA 0.748 58.833 58.100 -0.026 0.000 1.149 398 Y CB -0.890 37.584 38.460 0.024 0.000 0.976 398 Y HN 0.180 nan 8.280 nan 0.000 0.505 399 L N -0.528 120.650 121.223 -0.075 0.000 2.141 399 L HA -0.177 4.203 4.340 0.067 0.000 0.209 399 L C 2.285 179.125 176.870 -0.051 0.000 1.094 399 L CA 1.323 56.058 54.840 -0.175 0.000 0.763 399 L CB -0.303 41.595 42.059 -0.268 0.000 0.908 399 L HN 0.051 nan 8.230 nan 0.000 0.437 400 R N -0.853 119.656 120.500 0.016 0.000 2.317 400 R HA 0.145 4.526 4.340 0.067 0.000 0.208 400 R C 2.225 178.593 176.300 0.113 0.000 0.914 400 R CA 0.490 56.623 56.100 0.055 0.000 1.060 400 R CB 0.010 30.347 30.300 0.062 0.000 1.015 400 R HN 0.238 nan 8.270 nan 0.000 0.498 401 A N 2.530 125.432 122.820 0.137 0.000 1.908 401 A HA -0.097 4.263 4.320 0.067 0.000 0.218 401 A C -0.509 177.178 177.584 0.172 0.000 1.181 401 A CA 1.194 53.332 52.037 0.168 0.000 0.627 401 A CB -1.206 17.925 19.000 0.218 0.000 0.818 401 A HN 0.129 nan 8.150 nan 0.000 0.445 402 P HA -0.105 nan 4.420 nan 0.000 0.223 402 P C 0.941 178.306 177.300 0.107 0.000 1.144 402 P CA 1.255 64.426 63.100 0.118 0.000 0.783 402 P CB 0.031 31.781 31.700 0.083 0.000 0.771 403 Q N -3.058 116.807 119.800 0.108 0.000 2.352 403 Q HA 0.045 4.425 4.340 0.067 0.000 0.212 403 Q C 0.725 176.787 176.000 0.103 0.000 0.888 403 Q CA 0.016 55.869 55.803 0.084 0.000 0.934 403 Q CB -0.417 28.350 28.738 0.050 0.000 1.093 403 Q HN 0.355 nan 8.270 nan 0.000 0.523 404 H N -0.083 119.016 119.070 0.048 0.000 3.001 404 H HA 0.060 4.657 4.556 0.068 0.000 0.334 404 H C 0.929 176.286 175.328 0.049 0.000 1.034 404 H CA 0.755 56.832 56.048 0.047 0.000 1.420 404 H CB 1.160 30.954 29.762 0.053 0.000 1.405 404 H HN 0.269 nan 8.280 nan 0.000 0.593 405 A N 4.864 127.714 122.820 0.049 0.000 1.986 405 A HA -0.189 4.171 4.320 0.067 0.000 0.220 405 A C 0.990 178.710 177.584 0.225 0.000 1.171 405 A CA 1.193 53.292 52.037 0.104 0.000 0.640 405 A CB -0.052 18.954 19.000 0.010 0.000 0.811 405 A HN 0.706 nan 8.150 nan 0.000 0.451 406 Q N -0.640 119.433 119.800 0.456 0.000 2.257 406 Q HA 0.481 4.861 4.340 0.067 0.000 0.255 406 Q C 0.144 176.233 176.000 0.148 0.000 0.920 406 Q CA -0.035 55.919 55.803 0.251 0.000 0.927 406 Q CB 1.444 30.300 28.738 0.196 0.000 1.229 406 Q HN 0.342 nan 8.270 nan 0.000 0.433 407 Q N 0.418 120.288 119.800 0.116 0.000 2.113 407 Q HA 0.209 4.590 4.340 0.067 0.000 0.225 407 Q C 0.571 176.636 176.000 0.108 0.000 0.786 407 Q CA 0.091 55.960 55.803 0.110 0.000 0.989 407 Q CB 0.992 29.797 28.738 0.112 0.000 1.174 407 Q HN 0.556 nan 8.270 nan 0.000 0.470 408 S N 0.839 116.597 115.700 0.097 0.000 2.402 408 S HA -0.016 4.494 4.470 0.067 0.000 0.229 408 S C 1.919 176.594 174.600 0.125 0.000 1.021 408 S CA 0.786 59.044 58.200 0.097 0.000 0.974 408 S CB 0.027 63.278 63.200 0.085 0.000 0.800 408 S HN 0.321 nan 8.310 nan 0.000 0.484 409 I N 1.172 121.828 120.570 0.143 0.000 2.202 409 I HA -0.167 4.043 4.170 0.067 0.000 0.242 409 I C 2.664 179.026 176.117 0.409 0.000 1.091 409 I CA 1.108 62.563 61.300 0.258 0.000 1.368 409 I CB -0.289 37.794 38.000 0.138 0.000 1.058 409 I HN 0.150 nan 8.210 nan 0.000 0.410 410 R N 0.616 121.328 120.500 0.354 0.000 2.083 410 R HA -0.174 4.207 4.340 0.067 0.000 0.237 410 R C 2.271 178.665 176.300 0.156 0.000 1.137 410 R CA 1.382 57.656 56.100 0.291 0.000 0.951 410 R CB -0.325 30.120 30.300 0.241 0.000 0.851 410 R HN 0.393 nan 8.270 nan 0.000 0.434 411 E N 0.803 121.084 120.200 0.136 0.000 2.051 411 E HA -0.232 4.159 4.350 0.067 0.000 0.192 411 E C 1.865 178.512 176.600 0.079 0.000 0.991 411 E CA 1.083 57.536 56.400 0.090 0.000 0.799 411 E CB -0.215 29.531 29.700 0.077 0.000 0.748 411 E HN 0.314 nan 8.360 nan 0.000 0.449 412 K N 0.276 120.734 120.400 0.096 0.000 2.032 412 K HA -0.181 4.180 4.320 0.067 0.000 0.209 412 K C 1.638 178.213 176.600 -0.042 0.000 1.048 412 K CA 1.325 57.629 56.287 0.028 0.000 0.927 412 K CB -0.212 32.291 32.500 0.005 0.000 0.712 412 K HN 0.096 nan 8.250 nan 0.000 0.441 413 Y N 0.885 121.160 120.300 -0.043 0.000 2.502 413 Y HA 0.082 4.675 4.550 0.071 0.000 0.295 413 Y C 1.397 177.246 175.900 -0.086 0.000 1.193 413 Y CA 0.432 58.466 58.100 -0.110 0.000 1.295 413 Y CB 0.361 38.607 38.460 -0.356 0.000 1.059 413 Y HN 0.043 nan 8.280 nan 0.000 0.514 414 K N -0.165 120.264 120.400 0.047 0.000 2.365 414 K HA -0.062 4.298 4.320 0.067 0.000 0.197 414 K C 0.710 177.324 176.600 0.024 0.000 1.042 414 K CA 0.065 56.366 56.287 0.024 0.000 0.987 414 K CB 0.049 32.561 32.500 0.020 0.000 0.779 414 K HN 0.146 nan 8.250 nan 0.000 0.484 415 N N 1.089 119.811 118.700 0.036 0.000 2.479 415 N HA -0.059 4.721 4.740 0.067 0.000 0.257 415 N C 0.872 176.340 175.510 -0.071 0.000 1.232 415 N CA 0.234 53.276 53.050 -0.013 0.000 0.920 415 N CB 1.242 39.722 38.487 -0.013 0.000 1.105 415 N HN 0.059 nan 8.380 nan 0.000 0.444 416 S N 3.056 118.684 115.700 -0.121 0.000 2.419 416 S HA -0.191 4.320 4.470 0.067 0.000 0.235 416 S C 1.687 176.068 174.600 -0.366 0.000 1.019 416 S CA 1.047 59.138 58.200 -0.181 0.000 0.982 416 S CB -0.112 63.005 63.200 -0.139 0.000 0.789 416 S HN 0.738 nan 8.310 nan 0.000 0.490 417 K N 0.616 120.758 120.400 -0.430 0.000 2.113 417 K HA -0.149 4.212 4.320 0.067 0.000 0.208 417 K C 0.388 176.459 176.600 -0.882 0.000 1.047 417 K CA 1.495 57.364 56.287 -0.696 0.000 0.928 417 K CB -0.206 31.770 32.500 -0.873 0.000 0.716 417 K HN 0.615 nan 8.250 nan 0.000 0.446 418 Y N -0.490 119.636 120.300 -0.290 0.000 2.720 418 Y HA 0.209 4.797 4.550 0.063 0.000 0.277 418 Y C -0.604 175.312 175.900 0.027 0.000 1.144 418 Y CA -0.381 57.651 58.100 -0.113 0.000 1.221 418 Y CB -0.156 38.207 38.460 -0.162 0.000 1.163 418 Y HN 0.201 nan 8.280 nan 0.000 0.537 419 H N -1.534 117.570 119.070 0.056 0.000 2.958 419 H HA -0.168 4.430 4.556 0.069 0.000 0.274 419 H C 1.727 177.080 175.328 0.043 0.000 1.184 419 H CA 0.703 56.774 56.048 0.038 0.000 1.143 419 H CB -1.495 28.293 29.762 0.044 0.000 1.297 419 H HN 0.593 nan 8.280 nan 0.000 0.356 420 G N -0.292 108.567 108.800 0.098 0.000 2.258 420 G HA2 -0.353 3.648 3.960 0.067 0.000 0.274 420 G HA3 -0.353 3.648 3.960 0.067 0.000 0.274 420 G C 1.274 176.198 174.900 0.041 0.000 1.021 420 G CA 1.146 46.281 45.100 0.058 0.000 0.798 420 G HN 1.171 nan 8.290 nan 0.000 0.507 421 V N -1.493 118.462 119.914 0.070 0.000 2.720 421 V HA -0.083 4.078 4.120 0.067 0.000 0.256 421 V C 2.697 178.680 176.094 -0.184 0.000 1.082 421 V CA 2.534 64.834 62.300 0.001 0.000 1.101 421 V CB -0.669 31.194 31.823 0.066 0.000 0.693 421 V HN 1.233 nan 8.190 nan 0.000 0.479 422 S N 0.409 115.878 115.700 -0.384 0.000 2.547 422 S HA 0.080 4.591 4.470 0.067 0.000 0.235 422 S C 1.635 176.158 174.600 -0.128 0.000 0.980 422 S CA 1.376 59.243 58.200 -0.555 0.000 0.941 422 S CB -0.711 62.109 63.200 -0.632 0.000 0.763 422 S HN 0.658 nan 8.310 nan 0.000 0.532 423 L N 0.265 121.456 121.223 -0.053 0.000 2.529 423 L HA 0.358 4.738 4.340 0.067 0.000 0.223 423 L C 0.610 177.498 176.870 0.030 0.000 1.113 423 L CA -0.130 54.712 54.840 0.004 0.000 0.861 423 L CB -0.353 41.710 42.059 0.006 0.000 1.012 423 L HN 0.239 nan 8.230 nan 0.000 0.461 424 L N 0.826 122.078 121.223 0.049 0.000 2.483 424 L HA -0.031 4.350 4.340 0.067 0.000 0.276 424 L C 0.004 176.928 176.870 0.090 0.000 1.213 424 L CA 0.185 55.073 54.840 0.079 0.000 0.843 424 L CB 0.061 42.190 42.059 0.116 0.000 1.107 424 L HN 0.194 nan 8.230 nan 0.000 0.487 425 N N 2.921 121.643 118.700 0.036 0.000 2.455 425 N HA 0.298 5.079 4.740 0.067 0.000 0.280 425 N C -2.391 173.057 175.510 -0.104 0.000 1.055 425 N CA -1.147 51.882 53.050 -0.035 0.000 0.961 425 N CB 0.582 39.049 38.487 -0.034 0.000 1.121 425 N HN 0.404 nan 8.380 nan 0.000 0.476 426 P HA 0.138 nan 4.420 nan 0.000 0.270 426 P C -2.578 174.645 177.300 -0.128 0.000 1.223 426 P CA -0.980 61.774 63.100 -0.577 0.000 0.785 426 P CB -0.193 30.838 31.700 -1.115 0.000 0.923 427 P HA 0.198 nan 4.420 nan 0.000 0.275 427 P C 0.470 177.905 177.300 0.225 0.000 1.228 427 P CA -0.057 63.129 63.100 0.144 0.000 0.786 427 P CB 1.103 32.947 31.700 0.239 0.000 0.927 428 E N 0.166 120.454 120.200 0.147 0.000 2.107 428 E HA -0.041 4.349 4.350 0.067 0.000 0.191 428 E C 0.637 177.382 176.600 0.241 0.000 0.982 428 E CA 1.142 57.630 56.400 0.148 0.000 0.809 428 E CB 0.012 29.759 29.700 0.078 0.000 0.756 428 E HN 0.655 nan 8.360 nan 0.000 0.459 429 T N -3.184 111.475 114.554 0.175 0.000 2.906 429 T HA 0.445 4.836 4.350 0.067 0.000 0.295 429 T C 0.483 175.170 174.700 -0.021 0.000 1.075 429 T CA -0.808 61.343 62.100 0.085 0.000 1.005 429 T CB 1.393 70.302 68.868 0.067 0.000 1.136 429 T HN -0.059 nan 8.240 nan 0.000 0.498 430 L N 0.420 121.526 121.223 -0.196 0.000 2.556 430 L HA 0.335 4.715 4.340 0.067 0.000 0.226 430 L C 0.657 177.347 176.870 -0.299 0.000 1.089 430 L CA -0.183 54.455 54.840 -0.337 0.000 0.864 430 L CB -0.603 41.221 42.059 -0.391 0.000 1.067 430 L HN 0.874 nan 8.230 nan 0.000 0.477 431 N N 0.239 118.861 118.700 -0.130 0.000 2.727 431 N HA -0.164 4.616 4.740 0.067 0.000 0.249 431 N C 0.157 175.603 175.510 -0.108 0.000 1.048 431 N CA 0.317 53.321 53.050 -0.077 0.000 0.714 431 N CB -1.259 37.223 38.487 -0.009 0.000 0.959 431 N HN 0.301 nan 8.380 nan 0.000 0.544 432 V N 0.000 119.839 119.914 -0.126 0.000 2.409 432 V HA 0.000 4.160 4.120 0.067 0.000 0.244 432 V CA 0.000 62.226 62.300 -0.123 0.000 1.235 432 V CB 0.000 31.736 31.823 -0.144 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556