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 3bhv_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 0.000 174.614 174.600 0.023 0.000 1.055 171 S CA 0.000 58.206 58.200 0.009 0.000 1.107 171 S CB 0.000 63.205 63.200 0.008 0.000 0.593 172 V N 1.884 121.817 119.914 0.031 0.000 2.688 172 V HA -0.182 3.974 4.120 0.060 0.000 0.256 172 V C 1.573 177.697 176.094 0.050 0.000 1.084 172 V CA 2.267 64.596 62.300 0.049 0.000 1.103 172 V CB -0.944 30.907 31.823 0.048 0.000 0.688 172 V HN 0.706 nan 8.190 nan 0.000 0.480 173 N N 0.436 119.156 118.700 0.034 0.000 2.381 173 N HA -0.110 4.666 4.740 0.060 0.000 0.182 173 N C 1.482 177.012 175.510 0.032 0.000 1.025 173 N CA 1.237 54.304 53.050 0.030 0.000 0.888 173 N CB -0.168 38.332 38.487 0.022 0.000 0.965 173 N HN 0.670 nan 8.380 nan 0.000 0.438 174 E N 0.514 120.731 120.200 0.029 0.000 2.444 174 E HA 0.064 4.450 4.350 0.060 0.000 0.191 174 E C -0.066 176.573 176.600 0.065 0.000 1.041 174 E CA -0.168 56.242 56.400 0.016 0.000 0.883 174 E CB 0.332 30.012 29.700 -0.033 0.000 1.024 174 E HN 0.106 nan 8.360 nan 0.000 0.470 175 V N -1.125 118.855 119.914 0.109 0.000 5.678 175 V HA -0.241 3.915 4.120 0.060 0.000 0.205 175 V C -1.724 174.516 176.094 0.244 0.000 0.703 175 V CA 0.255 62.673 62.300 0.196 0.000 0.545 175 V CB -1.332 30.637 31.823 0.244 0.000 0.202 175 V HN 0.160 nan 8.190 nan 0.000 0.481 176 P HA -0.100 nan 4.420 nan 0.000 0.216 176 P C 1.126 178.484 177.300 0.097 0.000 1.150 176 P CA 1.991 65.231 63.100 0.234 0.000 0.843 176 P CB 0.122 31.878 31.700 0.093 0.000 0.787 177 D N -2.541 117.811 120.400 -0.080 0.000 2.371 177 D HA -0.070 4.606 4.640 0.060 0.000 0.221 177 D C 0.946 176.855 176.300 -0.652 0.000 0.986 177 D CA 0.926 54.683 54.000 -0.406 0.000 0.899 177 D CB -0.277 40.179 40.800 -0.573 0.000 0.902 177 D HN 0.331 nan 8.370 nan 0.000 0.530 178 Y N -1.655 118.645 120.300 0.000 0.000 2.476 178 Y HA 0.054 4.640 4.550 0.061 0.000 0.261 178 Y C 2.046 177.940 175.900 -0.011 0.000 1.077 178 Y CA -0.397 57.695 58.100 -0.014 0.000 1.240 178 Y CB -0.242 38.224 38.460 0.011 0.000 1.317 178 Y HN 0.148 nan 8.280 nan 0.000 0.540 179 H N 0.581 119.739 119.070 0.146 0.000 2.387 179 H HA -0.181 4.411 4.556 0.059 0.000 0.299 179 H C 1.608 177.017 175.328 0.134 0.000 1.099 179 H CA 1.893 58.014 56.048 0.122 0.000 1.315 179 H CB -0.124 29.687 29.762 0.081 0.000 1.380 179 H HN 0.525 nan 8.280 nan 0.000 0.513 180 E N 0.889 120.848 120.200 -0.402 0.000 2.072 180 E HA -0.155 4.231 4.350 0.060 0.000 0.191 180 E C 1.654 178.288 176.600 0.057 0.000 0.985 180 E CA 1.106 57.428 56.400 -0.129 0.000 0.801 180 E CB 0.131 29.695 29.700 -0.226 0.000 0.750 180 E HN 0.389 nan 8.360 nan 0.000 0.452 181 D N 0.505 120.928 120.400 0.038 0.000 2.123 181 D HA -0.173 4.502 4.640 0.060 0.000 0.196 181 D C 2.025 178.422 176.300 0.161 0.000 0.992 181 D CA 1.088 55.149 54.000 0.102 0.000 0.833 181 D CB -0.199 40.669 40.800 0.113 0.000 0.954 181 D HN 0.315 nan 8.370 nan 0.000 0.455 182 I N 0.093 120.766 120.570 0.173 0.000 2.179 182 I HA -0.291 3.915 4.170 0.060 0.000 0.242 182 I C 2.404 178.628 176.117 0.179 0.000 1.088 182 I CA 1.159 62.570 61.300 0.184 0.000 1.357 182 I CB -0.302 37.788 38.000 0.149 0.000 1.051 182 I HN 0.071 nan 8.210 nan 0.000 0.409 183 H N 0.784 119.919 119.070 0.109 0.000 2.319 183 H HA -0.187 4.405 4.556 0.059 0.000 0.299 183 H C 2.257 177.685 175.328 0.166 0.000 1.092 183 H CA 2.511 58.634 56.048 0.124 0.000 1.302 183 H CB -0.237 29.632 29.762 0.178 0.000 1.373 183 H HN 0.134 nan 8.280 nan 0.000 0.497 184 T N -0.109 114.552 114.554 0.179 0.000 2.684 184 T HA -0.242 4.144 4.350 0.060 0.000 0.267 184 T C 1.579 176.343 174.700 0.106 0.000 1.036 184 T CA 1.629 63.803 62.100 0.124 0.000 1.148 184 T CB -0.725 68.235 68.868 0.152 0.000 0.863 184 T HN 0.429 nan 8.240 nan 0.000 0.436 185 Y N 1.810 122.122 120.300 0.021 0.000 2.145 185 Y HA -0.067 4.518 4.550 0.058 0.000 0.286 185 Y C 2.037 177.938 175.900 0.001 0.000 1.145 185 Y CA 0.989 59.096 58.100 0.013 0.000 1.148 185 Y CB -0.665 37.802 38.460 0.013 0.000 0.981 185 Y HN 0.147 nan 8.280 nan 0.000 0.507 186 L N -0.379 120.739 121.223 -0.174 0.000 2.083 186 L HA -0.239 4.137 4.340 0.060 0.000 0.209 186 L C 2.621 179.493 176.870 0.003 0.000 1.083 186 L CA 1.215 55.913 54.840 -0.236 0.000 0.752 186 L CB -0.563 41.241 42.059 -0.425 0.000 0.899 186 L HN 0.129 nan 8.230 nan 0.000 0.433 187 R N 0.135 120.652 120.500 0.028 0.000 2.115 187 R HA -0.171 4.204 4.340 0.060 0.000 0.230 187 R C 2.047 178.348 176.300 0.001 0.000 1.111 187 R CA 1.232 57.361 56.100 0.047 0.000 0.976 187 R CB -0.358 29.911 30.300 -0.052 0.000 0.870 187 R HN 0.530 nan 8.270 nan 0.000 0.445 188 E N 0.042 120.212 120.200 -0.049 0.000 2.046 188 E HA -0.134 4.251 4.350 0.060 0.000 0.190 188 E C 1.686 178.221 176.600 -0.108 0.000 0.982 188 E CA 0.813 57.179 56.400 -0.057 0.000 0.800 188 E CB 0.126 29.810 29.700 -0.028 0.000 0.756 188 E HN 0.006 nan 8.360 nan 0.000 0.449 189 M N 1.398 120.848 119.600 -0.250 0.000 2.229 189 M HA -0.133 4.382 4.480 0.060 0.000 0.264 189 M C 2.098 178.348 176.300 -0.083 0.000 1.063 189 M CA 1.613 56.772 55.300 -0.234 0.000 1.114 189 M CB -0.996 31.343 32.600 -0.436 0.000 1.387 189 M HN 0.296 nan 8.290 nan 0.000 0.420 190 E N -0.286 119.906 120.200 -0.014 0.000 2.110 190 E HA -0.120 4.265 4.350 0.060 0.000 0.193 190 E C 1.847 178.466 176.600 0.031 0.000 0.988 190 E CA 1.467 57.899 56.400 0.053 0.000 0.804 190 E CB -0.645 29.141 29.700 0.143 0.000 0.745 190 E HN 0.259 nan 8.360 nan 0.000 0.458 191 V N 1.721 121.645 119.914 0.017 0.000 2.295 191 V HA -0.252 3.904 4.120 0.060 0.000 0.246 191 V C 2.341 178.441 176.094 0.009 0.000 1.049 191 V CA 2.276 64.585 62.300 0.015 0.000 1.024 191 V CB -0.543 31.288 31.823 0.014 0.000 0.648 191 V HN 0.250 nan 8.190 nan 0.000 0.447 192 K N -0.646 119.752 120.400 -0.002 0.000 2.152 192 K HA -0.159 4.196 4.320 0.060 0.000 0.206 192 K C 1.836 178.438 176.600 0.003 0.000 1.048 192 K CA 1.704 57.989 56.287 -0.002 0.000 0.933 192 K CB -0.335 32.158 32.500 -0.012 0.000 0.721 192 K HN 0.463 nan 8.250 nan 0.000 0.447 193 C N 1.004 120.309 119.300 0.007 0.000 2.791 193 C HA 0.151 4.647 4.460 0.060 0.000 0.270 193 C C 0.800 175.812 174.990 0.038 0.000 1.257 193 C CA -0.865 58.166 59.018 0.021 0.000 1.699 193 C CB -0.875 26.878 27.740 0.022 0.000 1.904 193 C HN 0.284 nan 8.230 nan 0.000 0.603 194 K N 2.470 122.891 120.400 0.036 0.000 2.416 194 K HA 0.190 4.546 4.320 0.060 0.000 0.283 194 K C -2.252 174.379 176.600 0.052 0.000 1.037 194 K CA -0.850 55.465 56.287 0.047 0.000 0.995 194 K CB 0.492 33.015 32.500 0.038 0.000 0.938 194 K HN 0.094 nan 8.250 nan 0.000 0.475 195 P HA -0.033 nan 4.420 nan 0.000 0.271 195 P C -1.434 175.931 177.300 0.108 0.000 1.233 195 P CA -0.237 62.921 63.100 0.097 0.000 0.789 195 P CB 0.355 32.156 31.700 0.167 0.000 0.951 196 K N 0.650 121.130 120.400 0.133 0.000 2.339 196 K HA 0.146 4.501 4.320 0.060 0.000 0.286 196 K C 0.507 177.198 176.600 0.151 0.000 1.050 196 K CA -0.375 55.986 56.287 0.122 0.000 0.956 196 K CB 0.184 32.742 32.500 0.097 0.000 0.990 196 K HN 0.037 nan 8.250 nan 0.000 0.475 197 V N 3.567 123.512 119.914 0.051 0.000 2.392 197 V HA -0.174 3.982 4.120 0.060 0.000 0.249 197 V C 1.767 177.826 176.094 -0.058 0.000 1.059 197 V CA 2.183 64.473 62.300 -0.016 0.000 1.051 197 V CB -0.568 31.219 31.823 -0.059 0.000 0.658 197 V HN 1.067 nan 8.190 nan 0.000 0.455 198 G N -1.486 107.301 108.800 -0.023 0.000 3.523 198 G HA2 0.041 4.036 3.960 0.060 0.000 0.270 198 G HA3 0.041 4.036 3.960 0.060 0.000 0.270 198 G C 0.915 175.805 174.900 -0.017 0.000 1.134 198 G CA 0.260 45.330 45.100 -0.050 0.000 0.825 198 G HN 0.660 nan 8.290 nan 0.000 0.534 199 Y N -0.790 119.502 120.300 -0.014 0.000 2.293 199 Y HA 0.054 4.639 4.550 0.059 0.000 0.291 199 Y C 2.220 178.119 175.900 -0.002 0.000 1.137 199 Y CA 1.062 59.157 58.100 -0.008 0.000 1.202 199 Y CB -0.280 38.179 38.460 -0.001 0.000 0.990 199 Y HN 0.174 nan 8.280 nan 0.000 0.537 200 M N 1.409 120.794 119.600 -0.359 0.000 2.175 200 M HA -0.104 4.412 4.480 0.060 0.000 0.264 200 M C 2.267 178.540 176.300 -0.045 0.000 1.063 200 M CA 1.545 56.724 55.300 -0.203 0.000 1.119 200 M CB -0.601 31.798 32.600 -0.334 0.000 1.377 200 M HN 0.287 nan 8.290 nan 0.000 0.415 201 K N -0.103 120.261 120.400 -0.059 0.000 2.160 201 K HA -0.186 4.169 4.320 0.060 0.000 0.206 201 K C 1.081 177.686 176.600 0.008 0.000 1.047 201 K CA 1.175 57.446 56.287 -0.026 0.000 0.930 201 K CB 0.006 32.485 32.500 -0.035 0.000 0.720 201 K HN 0.251 nan 8.250 nan 0.000 0.450 202 K N 0.798 121.222 120.400 0.039 0.000 2.374 202 K HA 0.084 4.439 4.320 0.060 0.000 0.196 202 K C 0.127 176.766 176.600 0.065 0.000 1.023 202 K CA 0.130 56.446 56.287 0.049 0.000 1.103 202 K CB 0.690 33.222 32.500 0.054 0.000 0.848 202 K HN 0.177 nan 8.250 nan 0.000 0.528 203 Q N 1.631 121.484 119.800 0.088 0.000 2.377 203 Q HA 0.133 4.509 4.340 0.060 0.000 0.249 203 Q C -1.683 174.351 176.000 0.056 0.000 1.005 203 Q CA -1.605 54.253 55.803 0.091 0.000 0.912 203 Q CB 1.328 30.156 28.738 0.151 0.000 1.223 203 Q HN -0.006 nan 8.270 nan 0.000 0.459 204 P HA -0.123 nan 4.420 nan 0.000 0.220 204 P C 0.417 177.735 177.300 0.030 0.000 1.148 204 P CA 1.162 64.279 63.100 0.029 0.000 0.803 204 P CB 0.600 32.314 31.700 0.023 0.000 0.782 205 D N -0.837 119.587 120.400 0.040 0.000 2.474 205 D HA 0.139 4.815 4.640 0.060 0.000 0.213 205 D C 0.722 177.049 176.300 0.045 0.000 1.120 205 D CA -0.158 53.864 54.000 0.038 0.000 0.836 205 D CB 0.309 41.132 40.800 0.038 0.000 1.019 205 D HN 0.208 nan 8.370 nan 0.000 0.507 206 I N -1.560 119.045 120.570 0.059 0.000 2.892 206 I HA 0.677 4.883 4.170 0.060 0.000 0.306 206 I C -0.452 175.699 176.117 0.057 0.000 1.078 206 I CA -0.774 60.566 61.300 0.067 0.000 1.032 206 I CB 2.265 40.323 38.000 0.097 0.000 1.229 206 I HN -0.178 nan 8.210 nan 0.000 0.435 207 T N -0.701 113.881 114.554 0.047 0.000 2.887 207 T HA 0.383 4.768 4.350 0.060 0.000 0.292 207 T C 0.510 175.223 174.700 0.023 0.000 1.087 207 T CA -0.810 61.303 62.100 0.022 0.000 1.009 207 T CB 1.490 70.366 68.868 0.013 0.000 1.203 207 T HN 0.622 nan 8.240 nan 0.000 0.518 208 N N 0.818 119.514 118.700 -0.007 0.000 2.137 208 N HA -0.141 4.635 4.740 0.060 0.000 0.190 208 N C 2.015 177.547 175.510 0.037 0.000 1.017 208 N CA 1.697 54.746 53.050 -0.003 0.000 0.859 208 N CB -0.592 37.880 38.487 -0.025 0.000 1.002 208 N HN 0.693 nan 8.380 nan 0.000 0.428 209 S N 0.452 116.171 115.700 0.031 0.000 2.368 209 S HA -0.012 4.494 4.470 0.060 0.000 0.224 209 S C 1.959 176.595 174.600 0.059 0.000 1.029 209 S CA 0.754 58.980 58.200 0.043 0.000 0.988 209 S CB -0.039 63.174 63.200 0.021 0.000 0.838 209 S HN 0.211 nan 8.310 nan 0.000 0.462 210 M N 0.734 120.366 119.600 0.053 0.000 2.159 210 M HA -0.047 4.469 4.480 0.060 0.000 0.263 210 M C 2.530 178.880 176.300 0.084 0.000 1.063 210 M CA 1.457 56.793 55.300 0.061 0.000 1.110 210 M CB -0.389 32.243 32.600 0.054 0.000 1.374 210 M HN 0.334 nan 8.290 nan 0.000 0.411 211 R N 0.728 121.284 120.500 0.093 0.000 2.092 211 R HA -0.112 4.264 4.340 0.060 0.000 0.231 211 R C 2.148 178.518 176.300 0.116 0.000 1.119 211 R CA 1.508 57.678 56.100 0.116 0.000 0.970 211 R CB -0.200 30.175 30.300 0.125 0.000 0.864 211 R HN 0.354 nan 8.270 nan 0.000 0.440 212 A N 1.184 124.071 122.820 0.111 0.000 1.902 212 A HA -0.139 4.217 4.320 0.060 0.000 0.217 212 A C 2.136 179.799 177.584 0.133 0.000 1.181 212 A CA 1.368 53.481 52.037 0.128 0.000 0.623 212 A CB -0.471 18.631 19.000 0.170 0.000 0.818 212 A HN 0.348 nan 8.150 nan 0.000 0.443 213 I N -0.872 119.774 120.570 0.126 0.000 2.163 213 I HA -0.252 3.954 4.170 0.060 0.000 0.243 213 I C 2.450 178.672 176.117 0.174 0.000 1.085 213 I CA 1.341 62.719 61.300 0.129 0.000 1.347 213 I CB -0.300 37.752 38.000 0.085 0.000 1.044 213 I HN 0.416 nan 8.210 nan 0.000 0.408 214 L N 0.427 121.750 121.223 0.166 0.000 1.994 214 L HA -0.177 4.199 4.340 0.060 0.000 0.208 214 L C 2.424 179.460 176.870 0.275 0.000 1.071 214 L CA 1.859 56.842 54.840 0.240 0.000 0.745 214 L CB -0.472 41.698 42.059 0.186 0.000 0.892 214 L HN -0.020 nan 8.230 nan 0.000 0.431 215 V N 0.067 120.084 119.914 0.171 0.000 2.407 215 V HA -0.301 3.854 4.120 0.060 0.000 0.248 215 V C 2.437 178.589 176.094 0.097 0.000 1.055 215 V CA 2.058 64.423 62.300 0.109 0.000 1.049 215 V CB -0.903 30.954 31.823 0.056 0.000 0.662 215 V HN 0.631 nan 8.190 nan 0.000 0.455 216 D N -1.223 119.250 120.400 0.121 0.000 2.117 216 D HA -0.259 4.417 4.640 0.060 0.000 0.197 216 D C 2.010 178.410 176.300 0.168 0.000 0.987 216 D CA 1.652 55.721 54.000 0.115 0.000 0.829 216 D CB -0.028 40.843 40.800 0.120 0.000 0.961 216 D HN 0.593 nan 8.370 nan 0.000 0.460 217 W N 1.761 123.092 121.300 0.052 0.000 2.335 217 W HA -0.156 4.547 4.660 0.071 0.000 0.311 217 W C 2.235 178.798 176.519 0.073 0.000 1.213 217 W CA 1.214 58.596 57.345 0.061 0.000 1.274 217 W CB -0.650 28.850 29.460 0.066 0.000 1.148 217 W HN -0.036 nan 8.180 nan 0.000 0.498 218 L N -0.175 121.020 121.223 -0.047 0.000 2.079 218 L HA -0.266 4.109 4.340 0.060 0.000 0.210 218 L C 2.294 179.065 176.870 -0.164 0.000 1.081 218 L CA 1.293 55.997 54.840 -0.227 0.000 0.752 218 L CB -1.327 40.703 42.059 -0.048 0.000 0.896 218 L HN -0.127 nan 8.230 nan 0.000 0.433 219 V N -0.093 119.779 119.914 -0.070 0.000 2.287 219 V HA -0.290 3.866 4.120 0.060 0.000 0.248 219 V C 2.425 178.487 176.094 -0.053 0.000 1.053 219 V CA 1.921 64.200 62.300 -0.036 0.000 1.027 219 V CB -0.546 31.283 31.823 0.010 0.000 0.646 219 V HN 0.484 nan 8.190 nan 0.000 0.447 220 E N -0.022 120.133 120.200 -0.075 0.000 2.058 220 E HA -0.198 4.188 4.350 0.060 0.000 0.194 220 E C 2.281 178.791 176.600 -0.150 0.000 0.997 220 E CA 1.677 58.027 56.400 -0.083 0.000 0.801 220 E CB -0.350 29.326 29.700 -0.041 0.000 0.746 220 E HN 0.480 nan 8.360 nan 0.000 0.450 221 V N 1.152 120.882 119.914 -0.306 0.000 2.287 221 V HA -0.246 3.909 4.120 0.060 0.000 0.248 221 V C 2.448 178.520 176.094 -0.038 0.000 1.053 221 V CA 2.112 64.270 62.300 -0.236 0.000 1.027 221 V CB -1.164 30.369 31.823 -0.483 0.000 0.646 221 V HN 0.432 nan 8.190 nan 0.000 0.447 222 G N -0.731 108.040 108.800 -0.048 0.000 2.442 222 G HA2 -0.230 3.766 3.960 0.060 0.000 0.219 222 G HA3 -0.230 3.766 3.960 0.060 0.000 0.219 222 G C 1.515 176.433 174.900 0.031 0.000 1.141 222 G CA 0.748 45.863 45.100 0.025 0.000 0.763 222 G HN 0.487 nan 8.290 nan 0.000 0.554 223 E N 0.367 120.563 120.200 -0.006 0.000 2.028 223 E HA -0.088 4.297 4.350 0.060 0.000 0.191 223 E C 2.392 178.955 176.600 -0.062 0.000 0.988 223 E CA 1.157 57.550 56.400 -0.013 0.000 0.799 223 E CB -0.295 29.397 29.700 -0.014 0.000 0.755 223 E HN 0.458 nan 8.360 nan 0.000 0.447 224 E N 0.240 120.366 120.200 -0.124 0.000 2.097 224 E HA -0.189 4.196 4.350 0.060 0.000 0.196 224 E C 1.231 177.576 176.600 -0.425 0.000 1.000 224 E CA 1.325 57.551 56.400 -0.290 0.000 0.804 224 E CB -0.297 29.175 29.700 -0.379 0.000 0.740 224 E HN 0.296 nan 8.360 nan 0.000 0.454 225 Y N 0.223 120.480 120.300 -0.071 0.000 2.468 225 Y HA 0.321 4.870 4.550 -0.000 0.000 0.268 225 Y C 0.045 175.927 175.900 -0.030 0.000 1.177 225 Y CA 0.102 58.160 58.100 -0.070 0.000 1.265 225 Y CB 0.218 38.602 38.460 -0.127 0.000 1.103 225 Y HN -0.111 nan 8.280 nan 0.000 0.522 226 K N 0.688 121.127 120.400 0.065 0.000 3.148 226 K HA -0.207 4.149 4.320 0.060 0.000 0.267 226 K C -0.645 176.012 176.600 0.095 0.000 0.996 226 K CA 0.209 56.532 56.287 0.060 0.000 0.737 226 K CB -1.905 30.614 32.500 0.033 0.000 1.308 226 K HN 0.362 nan 8.250 nan 0.000 0.470 227 L N 1.061 122.350 121.223 0.110 0.000 2.453 227 L HA 0.126 4.502 4.340 0.060 0.000 0.261 227 L C 1.311 178.249 176.870 0.113 0.000 1.179 227 L CA -0.686 54.224 54.840 0.116 0.000 0.813 227 L CB 0.383 42.514 42.059 0.119 0.000 1.110 227 L HN 0.120 nan 8.230 nan 0.000 0.466 228 Q N 1.368 121.236 119.800 0.114 0.000 2.395 228 Q HA -0.009 4.367 4.340 0.060 0.000 0.271 228 Q C 0.699 176.782 176.000 0.139 0.000 1.026 228 Q CA 0.067 55.943 55.803 0.122 0.000 0.900 228 Q CB 0.389 29.191 28.738 0.107 0.000 1.266 228 Q HN 0.464 nan 8.270 nan 0.000 0.430 229 N N 1.848 120.649 118.700 0.169 0.000 2.149 229 N HA -0.203 4.573 4.740 0.060 0.000 0.188 229 N C 1.406 177.064 175.510 0.248 0.000 1.019 229 N CA 1.102 54.279 53.050 0.211 0.000 0.857 229 N CB 0.040 38.677 38.487 0.249 0.000 0.997 229 N HN 0.556 nan 8.380 nan 0.000 0.426 230 E N 0.670 120.965 120.200 0.158 0.000 2.070 230 E HA -0.146 4.240 4.350 0.060 0.000 0.197 230 E C 1.547 178.219 176.600 0.120 0.000 1.004 230 E CA 1.790 58.258 56.400 0.113 0.000 0.805 230 E CB -0.530 29.215 29.700 0.075 0.000 0.744 230 E HN 0.304 nan 8.360 nan 0.000 0.451 231 T N 1.524 116.144 114.554 0.110 0.000 2.720 231 T HA -0.161 4.225 4.350 0.060 0.000 0.268 231 T C 1.782 176.494 174.700 0.020 0.000 1.037 231 T CA 1.228 63.374 62.100 0.077 0.000 1.144 231 T CB -0.389 68.541 68.868 0.104 0.000 0.864 231 T HN 0.182 nan 8.240 nan 0.000 0.444 232 L N 0.203 121.454 121.223 0.045 0.000 2.012 232 L HA -0.210 4.165 4.340 0.060 0.000 0.210 232 L C 2.467 179.283 176.870 -0.091 0.000 1.073 232 L CA 2.095 56.921 54.840 -0.024 0.000 0.748 232 L CB -0.529 41.518 42.059 -0.021 0.000 0.891 232 L HN 0.369 nan 8.230 nan 0.000 0.431 233 H N -0.294 118.740 119.070 -0.060 0.000 2.319 233 H HA -0.203 4.387 4.556 0.057 0.000 0.299 233 H C 2.274 177.495 175.328 -0.178 0.000 1.092 233 H CA 2.102 58.100 56.048 -0.082 0.000 1.302 233 H CB -0.218 29.517 29.762 -0.046 0.000 1.373 233 H HN 0.272 nan 8.280 nan 0.000 0.497 234 L N -0.345 120.792 121.223 -0.142 0.000 2.012 234 L HA -0.227 4.149 4.340 0.060 0.000 0.210 234 L C 2.785 179.094 176.870 -0.936 0.000 1.073 234 L CA 1.029 55.552 54.840 -0.529 0.000 0.748 234 L CB -0.637 41.128 42.059 -0.490 0.000 0.891 234 L HN 0.361 nan 8.230 nan 0.000 0.431 235 A N -0.273 122.208 122.820 -0.565 0.000 1.892 235 A HA -0.188 4.168 4.320 0.060 0.000 0.218 235 A C 2.334 179.790 177.584 -0.213 0.000 1.188 235 A CA 2.125 53.941 52.037 -0.368 0.000 0.631 235 A CB -0.958 17.959 19.000 -0.139 0.000 0.822 235 A HN 0.217 nan 8.150 nan 0.000 0.447 236 V N 1.270 121.087 119.914 -0.162 0.000 2.343 236 V HA -0.278 3.877 4.120 0.060 0.000 0.247 236 V C 2.527 178.604 176.094 -0.028 0.000 1.051 236 V CA 2.118 64.379 62.300 -0.065 0.000 1.036 236 V CB -1.018 30.760 31.823 -0.076 0.000 0.654 236 V HN 0.796 nan 8.190 nan 0.000 0.451 237 N N -0.211 118.439 118.700 -0.083 0.000 2.104 237 N HA -0.228 4.548 4.740 0.060 0.000 0.190 237 N C 1.981 177.563 175.510 0.120 0.000 1.024 237 N CA 1.861 54.913 53.050 0.004 0.000 0.853 237 N CB -0.175 38.297 38.487 -0.024 0.000 1.008 237 N HN 0.488 nan 8.380 nan 0.000 0.424 238 Y N 1.392 121.680 120.300 -0.019 0.000 2.181 238 Y HA -0.023 4.560 4.550 0.056 0.000 0.288 238 Y C 2.477 178.376 175.900 -0.001 0.000 1.146 238 Y CA 0.250 58.331 58.100 -0.031 0.000 1.164 238 Y CB -0.823 37.592 38.460 -0.076 0.000 0.982 238 Y HN 0.061 nan 8.280 nan 0.000 0.515 239 I N -0.073 120.583 120.570 0.143 0.000 2.179 239 I HA -0.284 3.922 4.170 0.060 0.000 0.242 239 I C 1.985 178.152 176.117 0.084 0.000 1.088 239 I CA 1.626 62.980 61.300 0.090 0.000 1.357 239 I CB -0.335 37.706 38.000 0.068 0.000 1.051 239 I HN 0.076 nan 8.210 nan 0.000 0.409 240 D N 0.594 121.044 120.400 0.083 0.000 2.144 240 D HA -0.127 4.548 4.640 0.060 0.000 0.200 240 D C 2.368 178.606 176.300 -0.102 0.000 0.978 240 D CA 1.114 55.142 54.000 0.048 0.000 0.833 240 D CB -0.163 40.756 40.800 0.198 0.000 0.961 240 D HN 0.245 nan 8.370 nan 0.000 0.470 241 R N -0.483 120.024 120.500 0.011 0.000 2.075 241 R HA -0.076 4.300 4.340 0.060 0.000 0.232 241 R C 2.256 178.526 176.300 -0.048 0.000 1.126 241 R CA 0.712 56.806 56.100 -0.011 0.000 0.963 241 R CB -0.440 29.889 30.300 0.049 0.000 0.858 241 R HN 0.155 nan 8.270 nan 0.000 0.435 242 F N 1.262 121.133 119.950 -0.132 0.000 2.095 242 F HA -0.158 4.407 4.527 0.064 0.000 0.298 242 F C 1.711 177.384 175.800 -0.212 0.000 1.104 242 F CA 1.478 59.393 58.000 -0.143 0.000 1.232 242 F CB -0.025 38.913 39.000 -0.103 0.000 0.987 242 F HN -0.080 nan 8.300 nan 0.000 0.475 243 L N -0.778 120.368 121.223 -0.128 0.000 2.465 243 L HA -0.119 4.257 4.340 0.060 0.000 0.224 243 L C 2.205 178.659 176.870 -0.693 0.000 1.145 243 L CA 0.606 55.206 54.840 -0.400 0.000 0.834 243 L CB -0.706 41.059 42.059 -0.491 0.000 0.944 243 L HN 0.050 nan 8.230 nan 0.000 0.451 244 S N -0.473 114.860 115.700 -0.611 0.000 2.447 244 S HA -0.100 4.406 4.470 0.060 0.000 0.233 244 S C 1.924 176.407 174.600 -0.195 0.000 1.006 244 S CA 1.402 59.404 58.200 -0.330 0.000 0.957 244 S CB 0.011 63.112 63.200 -0.164 0.000 0.773 244 S HN 0.652 nan 8.310 nan 0.000 0.507 245 S N -1.020 114.523 115.700 -0.261 0.000 2.649 245 S HA 0.388 4.894 4.470 0.060 0.000 0.246 245 S C 0.193 174.629 174.600 -0.274 0.000 1.057 245 S CA -0.463 57.599 58.200 -0.229 0.000 1.051 245 S CB 0.277 63.344 63.200 -0.221 0.000 1.018 245 S HN 0.114 nan 8.310 nan 0.000 0.569 246 M N 2.639 122.016 119.600 -0.371 0.000 2.190 246 M HA 0.513 5.028 4.480 0.060 0.000 0.312 246 M C -0.804 175.403 176.300 -0.155 0.000 0.990 246 M CA -0.295 54.790 55.300 -0.359 0.000 0.927 246 M CB 1.246 33.367 32.600 -0.797 0.000 1.571 246 M HN -0.007 nan 8.290 nan 0.000 0.427 247 S N 2.273 117.930 115.700 -0.073 0.000 2.549 247 S HA 0.540 5.046 4.470 0.060 0.000 0.279 247 S C 0.036 174.659 174.600 0.039 0.000 1.321 247 S CA -0.534 57.666 58.200 -0.001 0.000 1.054 247 S CB 0.629 63.831 63.200 0.003 0.000 0.899 247 S HN 0.494 nan 8.310 nan 0.000 0.497 248 V N 4.649 124.607 119.914 0.073 0.000 2.638 248 V HA 0.359 4.515 4.120 0.060 0.000 0.306 248 V C -0.113 176.026 176.094 0.076 0.000 1.052 248 V CA -0.817 61.541 62.300 0.097 0.000 0.885 248 V CB 1.644 33.554 31.823 0.144 0.000 0.999 248 V HN 0.739 nan 8.190 nan 0.000 0.424 249 L N 4.536 125.798 121.223 0.066 0.000 2.452 249 L HA 0.354 4.729 4.340 0.060 0.000 0.267 249 L C 2.061 178.968 176.870 0.061 0.000 1.188 249 L CA -0.330 54.544 54.840 0.056 0.000 0.821 249 L CB 0.589 42.678 42.059 0.049 0.000 1.102 249 L HN 0.843 nan 8.230 nan 0.000 0.470 250 R N 1.814 122.344 120.500 0.051 0.000 2.103 250 R HA -0.147 4.228 4.340 0.060 0.000 0.242 250 R C 1.569 177.901 176.300 0.053 0.000 1.142 250 R CA 1.646 57.775 56.100 0.048 0.000 0.960 250 R CB -0.884 29.435 30.300 0.033 0.000 0.858 250 R HN 0.830 nan 8.270 nan 0.000 0.439 251 G N 0.662 109.496 108.800 0.056 0.000 2.598 251 G HA2 -0.112 3.883 3.960 0.060 0.000 0.215 251 G HA3 -0.112 3.883 3.960 0.060 0.000 0.215 251 G C 1.190 176.191 174.900 0.168 0.000 1.131 251 G CA 0.103 45.248 45.100 0.074 0.000 0.785 251 G HN 0.158 nan 8.290 nan 0.000 0.539 252 K N -0.346 120.131 120.400 0.128 0.000 2.358 252 K HA 0.258 4.613 4.320 0.060 0.000 0.200 252 K C 1.876 178.493 176.600 0.028 0.000 1.030 252 K CA -0.390 55.954 56.287 0.096 0.000 1.097 252 K CB 0.298 32.830 32.500 0.053 0.000 0.862 252 K HN 0.289 nan 8.250 nan 0.000 0.534 253 L N 2.009 123.268 121.223 0.061 0.000 2.017 253 L HA -0.134 4.241 4.340 0.060 0.000 0.208 253 L C 2.324 179.209 176.870 0.025 0.000 1.073 253 L CA 1.960 56.828 54.840 0.045 0.000 0.745 253 L CB -0.435 41.663 42.059 0.067 0.000 0.894 253 L HN 0.219 nan 8.230 nan 0.000 0.432 254 Q N -1.244 118.587 119.800 0.053 0.000 2.226 254 Q HA -0.222 4.154 4.340 0.060 0.000 0.204 254 Q C 2.184 178.176 176.000 -0.013 0.000 0.975 254 Q CA 1.592 57.423 55.803 0.047 0.000 0.866 254 Q CB -0.150 28.579 28.738 -0.014 0.000 0.915 254 Q HN 0.512 nan 8.270 nan 0.000 0.440 255 L N -0.183 120.850 121.223 -0.317 0.000 2.056 255 L HA -0.137 4.239 4.340 0.060 0.000 0.207 255 L C 2.112 178.779 176.870 -0.339 0.000 1.078 255 L CA 1.366 55.799 54.840 -0.678 0.000 0.749 255 L CB -0.626 40.788 42.059 -1.075 0.000 0.901 255 L HN 0.055 nan 8.230 nan 0.000 0.433 256 V N 0.126 119.876 119.914 -0.275 0.000 2.255 256 V HA -0.254 3.902 4.120 0.060 0.000 0.247 256 V C 2.638 178.612 176.094 -0.201 0.000 1.051 256 V CA 1.911 64.007 62.300 -0.340 0.000 1.018 256 V CB -1.740 29.885 31.823 -0.331 0.000 0.641 256 V HN 0.619 nan 8.190 nan 0.000 0.445 257 G N -0.399 108.374 108.800 -0.044 0.000 2.476 257 G HA2 -0.287 3.708 3.960 0.060 0.000 0.218 257 G HA3 -0.287 3.708 3.960 0.060 0.000 0.218 257 G C 1.687 176.667 174.900 0.133 0.000 1.164 257 G CA 1.748 46.907 45.100 0.098 0.000 0.768 257 G HN 0.489 nan 8.290 nan 0.000 0.560 258 T N 1.589 116.249 114.554 0.176 0.000 2.777 258 T HA 0.056 4.442 4.350 0.060 0.000 0.266 258 T C 2.810 177.458 174.700 -0.086 0.000 1.040 258 T CA 1.515 63.725 62.100 0.183 0.000 1.141 258 T CB -0.379 68.659 68.868 0.282 0.000 0.868 258 T HN 0.388 nan 8.240 nan 0.000 0.444 259 A N 1.472 124.199 122.820 -0.156 0.000 1.933 259 A HA 0.191 4.546 4.320 0.060 0.000 0.218 259 A C 2.649 180.108 177.584 -0.208 0.000 1.175 259 A CA 1.747 53.647 52.037 -0.229 0.000 0.628 259 A CB -1.084 17.769 19.000 -0.245 0.000 0.814 259 A HN 0.501 nan 8.150 nan 0.000 0.444 260 A N -1.046 121.691 122.820 -0.138 0.000 1.877 260 A HA -0.147 4.209 4.320 0.060 0.000 0.216 260 A C 2.164 179.750 177.584 0.003 0.000 1.186 260 A CA 2.256 54.290 52.037 -0.006 0.000 0.620 260 A CB -0.475 18.537 19.000 0.020 0.000 0.822 260 A HN 0.498 nan 8.150 nan 0.000 0.443 261 M N -0.928 118.632 119.600 -0.067 0.000 2.229 261 M HA -0.025 4.491 4.480 0.060 0.000 0.264 261 M C 1.813 177.958 176.300 -0.257 0.000 1.063 261 M CA 1.218 56.485 55.300 -0.055 0.000 1.114 261 M CB -0.571 32.081 32.600 0.087 0.000 1.387 261 M HN 0.383 nan 8.290 nan 0.000 0.420 262 L N -0.410 120.399 121.223 -0.691 0.000 2.017 262 L HA -0.125 4.250 4.340 0.060 0.000 0.208 262 L C 2.001 178.696 176.870 -0.292 0.000 1.073 262 L CA 1.886 56.181 54.840 -0.908 0.000 0.745 262 L CB -0.808 40.710 42.059 -0.902 0.000 0.894 262 L HN 0.373 nan 8.230 nan 0.000 0.432 263 L N -0.677 120.454 121.223 -0.153 0.000 2.027 263 L HA -0.168 4.208 4.340 0.060 0.000 0.206 263 L C 2.674 179.647 176.870 0.172 0.000 1.074 263 L CA 1.213 56.047 54.840 -0.010 0.000 0.745 263 L CB -0.898 41.122 42.059 -0.066 0.000 0.898 263 L HN 0.384 nan 8.230 nan 0.000 0.433 264 A N -0.689 122.280 122.820 0.247 0.000 1.940 264 A HA -0.204 4.152 4.320 0.060 0.000 0.219 264 A C 2.489 180.197 177.584 0.207 0.000 1.176 264 A CA 2.170 54.352 52.037 0.241 0.000 0.631 264 A CB -0.559 18.443 19.000 0.004 0.000 0.814 264 A HN 0.402 nan 8.150 nan 0.000 0.446 265 S N -0.303 115.484 115.700 0.145 0.000 2.355 265 S HA -0.125 4.381 4.470 0.060 0.000 0.222 265 S C 1.938 176.628 174.600 0.149 0.000 1.031 265 S CA 1.507 59.807 58.200 0.167 0.000 0.993 265 S CB -0.229 63.120 63.200 0.248 0.000 0.859 265 S HN 0.631 nan 8.310 nan 0.000 0.453 266 K N 0.233 120.708 120.400 0.126 0.000 2.103 266 K HA -0.089 4.266 4.320 0.060 0.000 0.207 266 K C 1.848 178.529 176.600 0.134 0.000 1.048 266 K CA 1.330 57.682 56.287 0.109 0.000 0.930 266 K CB -0.284 32.267 32.500 0.085 0.000 0.716 266 K HN 0.326 nan 8.250 nan 0.000 0.444 267 F N 1.727 121.715 119.950 0.064 0.000 2.113 267 F HA -0.182 4.379 4.527 0.057 0.000 0.297 267 F C 2.284 178.116 175.800 0.054 0.000 1.103 267 F CA 1.618 59.661 58.000 0.072 0.000 1.248 267 F CB 0.172 39.247 39.000 0.124 0.000 0.999 267 F HN -0.072 nan 8.300 nan 0.000 0.475 268 E N -0.053 120.272 120.200 0.208 0.000 2.340 268 E HA 0.044 4.430 4.350 0.060 0.000 0.198 268 E C 0.191 176.814 176.600 0.039 0.000 0.961 268 E CA 0.157 56.635 56.400 0.130 0.000 0.905 268 E CB -0.036 29.814 29.700 0.250 0.000 0.884 268 E HN 0.216 nan 8.360 nan 0.000 0.491 269 E N 0.383 120.614 120.200 0.053 0.000 2.313 269 E HA 0.120 4.505 4.350 0.060 0.000 0.272 269 E C 1.214 177.783 176.600 -0.052 0.000 1.038 269 E CA -0.168 56.251 56.400 0.030 0.000 0.863 269 E CB 1.252 31.004 29.700 0.086 0.000 1.060 269 E HN 0.176 nan 8.360 nan 0.000 0.402 270 I N 0.969 121.468 120.570 -0.117 0.000 2.202 270 I HA -0.240 3.966 4.170 0.060 0.000 0.242 270 I C 0.330 176.178 176.117 -0.448 0.000 1.091 270 I CA 1.292 62.391 61.300 -0.335 0.000 1.368 270 I CB 0.010 37.740 38.000 -0.451 0.000 1.058 270 I HN 0.368 nan 8.210 nan 0.000 0.410 271 Y N 1.769 122.087 120.300 0.030 0.000 2.805 271 Y HA 0.367 4.943 4.550 0.043 0.000 0.339 271 Y C -2.244 173.683 175.900 0.046 0.000 1.012 271 Y CA -3.503 54.617 58.100 0.033 0.000 1.262 271 Y CB -0.288 38.188 38.460 0.027 0.000 1.100 271 Y HN -0.015 nan 8.280 nan 0.000 0.559 272 P HA 0.194 nan 4.420 nan 0.000 0.271 272 P C -2.557 174.825 177.300 0.136 0.000 1.218 272 P CA -1.444 61.754 63.100 0.162 0.000 0.780 272 P CB 0.509 32.305 31.700 0.159 0.000 0.901 273 P HA 0.101 nan 4.420 nan 0.000 0.269 273 P C -0.069 177.260 177.300 0.048 0.000 1.209 273 P CA 0.135 63.148 63.100 -0.145 0.000 0.776 273 P CB 0.365 31.581 31.700 -0.807 0.000 0.876 274 E N 0.328 120.529 120.200 0.002 0.000 2.422 274 E HA -0.008 4.378 4.350 0.060 0.000 0.260 274 E C 1.150 177.851 176.600 0.168 0.000 1.108 274 E CA -0.490 55.957 56.400 0.079 0.000 0.943 274 E CB 0.350 30.072 29.700 0.038 0.000 0.961 274 E HN 0.109 nan 8.360 nan 0.000 0.443 275 V N 2.106 122.136 119.914 0.194 0.000 2.392 275 V HA -0.322 3.833 4.120 0.060 0.000 0.249 275 V C 2.062 178.286 176.094 0.216 0.000 1.059 275 V CA 2.363 64.806 62.300 0.239 0.000 1.051 275 V CB -0.823 31.076 31.823 0.127 0.000 0.658 275 V HN 0.846 nan 8.190 nan 0.000 0.455 276 A N -0.280 122.620 122.820 0.134 0.000 1.940 276 A HA -0.273 4.083 4.320 0.060 0.000 0.219 276 A C 2.175 179.837 177.584 0.130 0.000 1.176 276 A CA 1.998 54.108 52.037 0.121 0.000 0.631 276 A CB -0.475 18.570 19.000 0.074 0.000 0.814 276 A HN 0.650 nan 8.150 nan 0.000 0.446 277 E N -1.183 119.038 120.200 0.035 0.000 2.077 277 E HA -0.185 4.201 4.350 0.060 0.000 0.193 277 E C 1.655 178.205 176.600 -0.083 0.000 0.989 277 E CA 1.336 57.690 56.400 -0.077 0.000 0.800 277 E CB -0.312 29.157 29.700 -0.385 0.000 0.746 277 E HN 0.726 nan 8.360 nan 0.000 0.452 278 F N 0.388 120.345 119.950 0.011 0.000 2.146 278 F HA -0.178 4.393 4.527 0.074 0.000 0.298 278 F C 2.336 178.248 175.800 0.186 0.000 1.096 278 F CA 0.696 58.740 58.000 0.074 0.000 1.275 278 F CB -0.534 38.483 39.000 0.028 0.000 1.008 278 F HN -0.130 nan 8.300 nan 0.000 0.480 279 V N -0.764 119.351 119.914 0.336 0.000 2.295 279 V HA -0.346 3.809 4.120 0.060 0.000 0.246 279 V C 2.078 178.338 176.094 0.278 0.000 1.049 279 V CA 1.997 64.467 62.300 0.283 0.000 1.024 279 V CB -1.002 30.953 31.823 0.220 0.000 0.648 279 V HN 0.377 nan 8.190 nan 0.000 0.447 280 Y N 1.884 122.278 120.300 0.156 0.000 2.114 280 Y HA -0.279 4.309 4.550 0.063 0.000 0.282 280 Y C 2.206 178.219 175.900 0.189 0.000 1.165 280 Y CA 2.294 60.480 58.100 0.143 0.000 1.148 280 Y CB -0.338 38.195 38.460 0.122 0.000 0.972 280 Y HN 0.411 nan 8.280 nan 0.000 0.504 281 I N -1.392 119.340 120.570 0.270 0.000 2.830 281 I HA -0.068 4.138 4.170 0.060 0.000 0.263 281 I C 1.956 178.322 176.117 0.414 0.000 1.230 281 I CA 1.568 63.047 61.300 0.297 0.000 1.480 281 I CB -1.540 36.702 38.000 0.403 0.000 1.095 281 I HN 0.252 nan 8.210 nan 0.000 0.455 282 T N -2.713 112.043 114.554 0.335 0.000 3.284 282 T HA 0.021 4.407 4.350 0.060 0.000 0.252 282 T C 0.525 175.206 174.700 -0.032 0.000 1.144 282 T CA 0.160 62.363 62.100 0.172 0.000 1.021 282 T CB -0.887 68.148 68.868 0.277 0.000 0.984 282 T HN 0.429 nan 8.240 nan 0.000 0.545 283 D N 1.977 122.339 120.400 -0.065 0.000 2.751 283 D HA -0.167 4.509 4.640 0.060 0.000 0.233 283 D C 0.048 176.280 176.300 -0.113 0.000 1.149 283 D CA 1.200 55.115 54.000 -0.141 0.000 0.682 283 D CB -1.696 39.023 40.800 -0.134 0.000 1.068 283 D HN 0.611 nan 8.370 nan 0.000 0.429 284 D N -1.988 118.376 120.400 -0.060 0.000 2.811 284 D HA -0.202 4.473 4.640 0.060 0.000 0.231 284 D C 1.031 177.263 176.300 -0.112 0.000 1.157 284 D CA 1.382 55.364 54.000 -0.031 0.000 0.716 284 D CB -0.975 39.824 40.800 -0.002 0.000 1.077 284 D HN 0.385 nan 8.370 nan 0.000 0.428 285 T N -1.111 113.298 114.554 -0.242 0.000 2.833 285 T HA -0.142 4.244 4.350 0.060 0.000 0.269 285 T C 0.596 174.942 174.700 -0.591 0.000 1.054 285 T CA 1.200 62.981 62.100 -0.532 0.000 1.135 285 T CB 0.071 68.406 68.868 -0.888 0.000 0.869 285 T HN 0.254 nan 8.240 nan 0.000 0.466 286 Y N 0.636 120.941 120.300 0.008 0.000 2.536 286 Y HA 0.482 5.066 4.550 0.057 0.000 0.347 286 Y C 0.639 176.561 175.900 0.036 0.000 1.000 286 Y CA -1.942 56.170 58.100 0.019 0.000 1.051 286 Y CB 0.941 39.415 38.460 0.023 0.000 1.259 286 Y HN -0.103 nan 8.280 nan 0.000 0.468 287 T N -2.404 112.271 114.554 0.201 0.000 2.847 287 T HA 0.230 4.616 4.350 0.060 0.000 0.279 287 T C 1.121 175.897 174.700 0.126 0.000 0.984 287 T CA -0.768 61.410 62.100 0.130 0.000 0.988 287 T CB 1.344 70.266 68.868 0.090 0.000 1.040 287 T HN 0.801 nan 8.240 nan 0.000 0.528 288 K N 0.293 120.753 120.400 0.101 0.000 2.103 288 K HA -0.168 4.187 4.320 0.060 0.000 0.207 288 K C 2.131 178.765 176.600 0.056 0.000 1.048 288 K CA 1.338 57.676 56.287 0.086 0.000 0.930 288 K CB -0.191 32.355 32.500 0.077 0.000 0.716 288 K HN 0.488 nan 8.250 nan 0.000 0.444 289 K N 1.226 121.654 120.400 0.047 0.000 2.057 289 K HA -0.146 4.210 4.320 0.060 0.000 0.207 289 K C 2.035 178.644 176.600 0.015 0.000 1.049 289 K CA 1.691 57.993 56.287 0.025 0.000 0.931 289 K CB -0.151 32.363 32.500 0.023 0.000 0.714 289 K HN 0.287 nan 8.250 nan 0.000 0.440 290 Q N -0.578 119.241 119.800 0.032 0.000 2.050 290 Q HA -0.121 4.255 4.340 0.060 0.000 0.202 290 Q C 1.997 177.971 176.000 -0.044 0.000 0.980 290 Q CA 1.690 57.497 55.803 0.006 0.000 0.840 290 Q CB -0.048 28.719 28.738 0.049 0.000 0.898 290 Q HN 0.105 nan 8.270 nan 0.000 0.424 291 V N 0.707 120.608 119.914 -0.021 0.000 2.287 291 V HA -0.260 3.896 4.120 0.060 0.000 0.248 291 V C 2.115 178.174 176.094 -0.058 0.000 1.053 291 V CA 1.348 63.618 62.300 -0.051 0.000 1.027 291 V CB -0.453 31.381 31.823 0.019 0.000 0.646 291 V HN 0.312 nan 8.190 nan 0.000 0.447 292 L N -0.351 120.857 121.223 -0.025 0.000 2.093 292 L HA -0.075 4.301 4.340 0.060 0.000 0.208 292 L C 2.543 179.400 176.870 -0.022 0.000 1.085 292 L CA 1.718 56.545 54.840 -0.022 0.000 0.755 292 L CB -1.143 40.911 42.059 -0.009 0.000 0.904 292 L HN 0.274 nan 8.230 nan 0.000 0.435 293 R N -1.690 118.792 120.500 -0.029 0.000 2.092 293 R HA -0.165 4.211 4.340 0.060 0.000 0.231 293 R C 2.127 178.426 176.300 -0.001 0.000 1.119 293 R CA 1.357 57.445 56.100 -0.019 0.000 0.970 293 R CB -0.374 29.912 30.300 -0.023 0.000 0.864 293 R HN 0.207 nan 8.270 nan 0.000 0.440 294 M N 1.373 120.939 119.600 -0.056 0.000 2.159 294 M HA -0.158 4.358 4.480 0.060 0.000 0.263 294 M C 1.988 178.216 176.300 -0.120 0.000 1.063 294 M CA 1.674 56.909 55.300 -0.109 0.000 1.110 294 M CB -0.217 32.264 32.600 -0.199 0.000 1.374 294 M HN 0.081 nan 8.290 nan 0.000 0.411 295 E N -1.347 118.792 120.200 -0.103 0.000 2.070 295 E HA -0.333 4.053 4.350 0.060 0.000 0.197 295 E C 2.004 178.553 176.600 -0.085 0.000 1.004 295 E CA 2.003 58.334 56.400 -0.116 0.000 0.805 295 E CB -0.350 29.297 29.700 -0.088 0.000 0.744 295 E HN 0.712 nan 8.360 nan 0.000 0.451 296 H N -0.261 118.742 119.070 -0.112 0.000 2.319 296 H HA -0.142 4.449 4.556 0.058 0.000 0.299 296 H C 1.976 177.257 175.328 -0.079 0.000 1.092 296 H CA 1.806 57.802 56.048 -0.087 0.000 1.302 296 H CB -0.242 29.500 29.762 -0.034 0.000 1.373 296 H HN 0.226 nan 8.280 nan 0.000 0.497 297 L N -0.229 121.039 121.223 0.076 0.000 2.046 297 L HA -0.135 4.240 4.340 0.060 0.000 0.208 297 L C 2.276 179.208 176.870 0.103 0.000 1.077 297 L CA 1.283 56.174 54.840 0.085 0.000 0.747 297 L CB -0.726 41.416 42.059 0.138 0.000 0.896 297 L HN 0.192 nan 8.230 nan 0.000 0.432 298 V N -0.404 119.511 119.914 0.002 0.000 2.343 298 V HA -0.314 3.842 4.120 0.060 0.000 0.247 298 V C 2.583 178.588 176.094 -0.149 0.000 1.051 298 V CA 2.008 64.297 62.300 -0.019 0.000 1.036 298 V CB -0.572 31.091 31.823 -0.265 0.000 0.654 298 V HN 0.438 nan 8.190 nan 0.000 0.451 299 L N -0.612 120.410 121.223 -0.335 0.000 2.046 299 L HA -0.221 4.155 4.340 0.060 0.000 0.208 299 L C 2.602 179.210 176.870 -0.436 0.000 1.077 299 L CA 1.757 56.221 54.840 -0.627 0.000 0.747 299 L CB -0.579 40.860 42.059 -1.034 0.000 0.896 299 L HN 0.299 nan 8.230 nan 0.000 0.432 300 K N -0.501 119.747 120.400 -0.253 0.000 2.002 300 K HA -0.138 4.218 4.320 0.060 0.000 0.209 300 K C 2.035 178.592 176.600 -0.071 0.000 1.048 300 K CA 1.290 57.511 56.287 -0.111 0.000 0.930 300 K CB -0.308 32.149 32.500 -0.072 0.000 0.714 300 K HN 0.064 nan 8.250 nan 0.000 0.438 301 V N 1.866 121.747 119.914 -0.055 0.000 2.343 301 V HA -0.209 3.946 4.120 0.060 0.000 0.247 301 V C 2.010 178.057 176.094 -0.079 0.000 1.051 301 V CA 1.598 63.849 62.300 -0.082 0.000 1.036 301 V CB -0.372 31.370 31.823 -0.135 0.000 0.654 301 V HN 0.298 nan 8.190 nan 0.000 0.451 302 L N -0.142 121.031 121.223 -0.084 0.000 2.558 302 L HA 0.329 4.705 4.340 0.060 0.000 0.225 302 L C 1.443 178.262 176.870 -0.085 0.000 1.128 302 L CA 0.553 55.330 54.840 -0.105 0.000 0.868 302 L CB -0.534 41.413 42.059 -0.186 0.000 1.006 302 L HN 0.395 nan 8.230 nan 0.000 0.454 303 A N -0.233 122.554 122.820 -0.055 0.000 2.822 303 A HA -0.294 4.062 4.320 0.060 0.000 0.287 303 A C 0.677 178.362 177.584 0.169 0.000 1.479 303 A CA 0.790 52.859 52.037 0.053 0.000 0.779 303 A CB -2.496 16.525 19.000 0.036 0.000 1.022 303 A HN 0.516 nan 8.150 nan 0.000 0.532 304 F N -2.315 117.566 119.950 -0.114 0.000 2.973 304 F HA -0.216 4.346 4.527 0.058 0.000 0.299 304 F C 0.414 176.143 175.800 -0.119 0.000 0.737 304 F CA 1.436 59.366 58.000 -0.117 0.000 1.151 304 F CB -1.166 37.790 39.000 -0.073 0.000 1.440 304 F HN 0.523 nan 8.300 nan 0.000 0.367 305 D N 1.823 122.213 120.400 -0.018 0.000 2.558 305 D HA 0.256 4.932 4.640 0.060 0.000 0.221 305 D C 1.316 177.529 176.300 -0.146 0.000 1.143 305 D CA 0.058 54.036 54.000 -0.036 0.000 1.010 305 D CB 0.111 40.900 40.800 -0.018 0.000 1.068 305 D HN 0.352 nan 8.370 nan 0.000 0.511 306 L N 0.156 121.254 121.223 -0.208 0.000 2.554 306 L HA 0.165 4.541 4.340 0.060 0.000 0.225 306 L C 1.391 177.973 176.870 -0.481 0.000 1.104 306 L CA 0.113 54.703 54.840 -0.417 0.000 0.866 306 L CB 0.218 41.974 42.059 -0.505 0.000 1.047 306 L HN 0.125 nan 8.230 nan 0.000 0.468 307 A N 1.290 123.913 122.820 -0.328 0.000 3.118 307 A HA 0.555 4.911 4.320 0.060 0.000 0.256 307 A C 0.648 178.190 177.584 -0.070 0.000 1.667 307 A CA -0.164 51.736 52.037 -0.229 0.000 1.338 307 A CB -0.660 18.429 19.000 0.148 0.000 1.127 307 A HN 0.201 nan 8.150 nan 0.000 0.634 308 A N 1.851 124.624 122.820 -0.077 0.000 2.327 308 A HA 0.689 5.044 4.320 0.060 0.000 0.283 308 A C -2.601 174.968 177.584 -0.024 0.000 1.127 308 A CA -1.663 50.364 52.037 -0.016 0.000 0.810 308 A CB 0.087 19.114 19.000 0.044 0.000 1.066 308 A HN 0.412 nan 8.150 nan 0.000 0.492 309 P HA 0.247 nan 4.420 nan 0.000 0.268 309 P C 0.040 177.367 177.300 0.045 0.000 1.204 309 P CA 0.260 63.343 63.100 -0.028 0.000 0.768 309 P CB 0.827 32.537 31.700 0.017 0.000 0.842 310 T N -0.976 113.582 114.554 0.007 0.000 2.940 310 T HA 0.453 4.839 4.350 0.060 0.000 0.288 310 T C 1.283 176.022 174.700 0.065 0.000 1.045 310 T CA -0.828 61.292 62.100 0.034 0.000 1.018 310 T CB 0.658 69.495 68.868 -0.052 0.000 1.151 310 T HN 0.108 nan 8.240 nan 0.000 0.529 311 I N 1.007 121.599 120.570 0.038 0.000 2.194 311 I HA -0.239 3.967 4.170 0.060 0.000 0.246 311 I C 2.267 178.292 176.117 -0.153 0.000 1.093 311 I CA 1.458 62.760 61.300 0.003 0.000 1.355 311 I CB -0.474 37.539 38.000 0.022 0.000 1.046 311 I HN 0.610 nan 8.210 nan 0.000 0.413 312 N N 0.488 118.953 118.700 -0.391 0.000 2.166 312 N HA -0.182 4.593 4.740 0.060 0.000 0.186 312 N C 1.799 177.142 175.510 -0.279 0.000 1.019 312 N CA 1.076 53.919 53.050 -0.345 0.000 0.856 312 N CB -0.233 38.023 38.487 -0.385 0.000 0.993 312 N HN 0.439 nan 8.380 nan 0.000 0.426 313 Q N -1.022 118.622 119.800 -0.261 0.000 2.170 313 Q HA -0.046 4.330 4.340 0.060 0.000 0.203 313 Q C 1.282 177.006 176.000 -0.461 0.000 0.976 313 Q CA 1.020 56.627 55.803 -0.326 0.000 0.858 313 Q CB -0.120 28.405 28.738 -0.354 0.000 0.907 313 Q HN 0.386 nan 8.270 nan 0.000 0.433 314 F N 0.169 119.907 119.950 -0.353 0.000 2.187 314 F HA -0.091 4.472 4.527 0.060 0.000 0.295 314 F C 2.018 177.195 175.800 -1.039 0.000 1.091 314 F CA 0.655 58.286 58.000 -0.615 0.000 1.308 314 F CB -0.305 38.361 39.000 -0.557 0.000 1.030 314 F HN -0.015 nan 8.300 nan 0.000 0.487 315 L N 0.015 120.856 121.223 -0.637 0.000 2.013 315 L HA -0.288 4.088 4.340 0.060 0.000 0.212 315 L C 2.714 178.832 176.870 -1.254 0.000 1.073 315 L CA 2.179 56.509 54.840 -0.850 0.000 0.753 315 L CB -1.201 40.486 42.059 -0.620 0.000 0.890 315 L HN 0.339 nan 8.230 nan 0.000 0.432 316 T N -3.744 110.330 114.554 -0.799 0.000 2.867 316 T HA -0.200 4.186 4.350 0.060 0.000 0.268 316 T C 1.717 176.255 174.700 -0.269 0.000 1.057 316 T CA 0.967 62.771 62.100 -0.494 0.000 1.136 316 T CB -0.220 68.553 68.868 -0.158 0.000 0.874 316 T HN 0.399 nan 8.240 nan 0.000 0.466 317 Q N -0.259 119.378 119.800 -0.271 0.000 2.079 317 Q HA -0.063 4.313 4.340 0.060 0.000 0.200 317 Q C 2.152 178.173 176.000 0.035 0.000 0.974 317 Q CA 1.355 57.108 55.803 -0.083 0.000 0.840 317 Q CB -0.324 28.404 28.738 -0.017 0.000 0.898 317 Q HN 0.569 nan 8.270 nan 0.000 0.430 318 Y N -0.342 119.813 120.300 -0.242 0.000 2.207 318 Y HA -0.192 4.394 4.550 0.062 0.000 0.287 318 Y C 2.038 177.680 175.900 -0.430 0.000 1.156 318 Y CA 0.322 58.167 58.100 -0.425 0.000 1.182 318 Y CB -0.752 37.370 38.460 -0.564 0.000 0.979 318 Y HN 0.101 nan 8.280 nan 0.000 0.521 319 F N -0.309 119.518 119.950 -0.205 0.000 2.202 319 F HA -0.189 4.372 4.527 0.057 0.000 0.301 319 F C 2.141 177.937 175.800 -0.007 0.000 1.082 319 F CA 0.540 58.478 58.000 -0.105 0.000 1.313 319 F CB -1.482 37.527 39.000 0.015 0.000 1.024 319 F HN 0.050 nan 8.300 nan 0.000 0.495 320 L N -0.973 120.363 121.223 0.187 0.000 2.456 320 L HA -0.183 4.193 4.340 0.060 0.000 0.224 320 L C 1.847 178.695 176.870 -0.037 0.000 1.148 320 L CA 0.860 55.733 54.840 0.054 0.000 0.825 320 L CB -0.697 41.336 42.059 -0.045 0.000 0.937 320 L HN 0.278 nan 8.230 nan 0.000 0.450 321 H N -0.529 118.528 119.070 -0.022 0.000 2.539 321 H HA 0.145 4.736 4.556 0.059 0.000 0.269 321 H C 0.335 175.709 175.328 0.076 0.000 0.980 321 H CA -0.159 55.877 56.048 -0.020 0.000 1.152 321 H CB 0.330 30.029 29.762 -0.105 0.000 1.407 321 H HN 0.483 nan 8.280 nan 0.000 0.564 322 Q N 1.430 121.367 119.800 0.229 0.000 2.327 322 Q HA 0.135 4.511 4.340 0.060 0.000 0.254 322 Q C 0.007 176.072 176.000 0.109 0.000 0.952 322 Q CA 0.075 56.015 55.803 0.229 0.000 0.884 322 Q CB 1.021 29.901 28.738 0.237 0.000 1.224 322 Q HN 0.233 nan 8.270 nan 0.000 0.422 323 Q N 3.040 122.893 119.800 0.088 0.000 2.674 323 Q HA 0.335 4.710 4.340 0.060 0.000 0.249 323 Q C -2.200 173.819 176.000 0.031 0.000 1.011 323 Q CA -1.415 54.414 55.803 0.044 0.000 0.734 323 Q CB 1.314 30.074 28.738 0.036 0.000 1.201 323 Q HN 0.555 nan 8.270 nan 0.000 0.498 324 P HA 0.506 nan 4.420 nan 0.000 0.304 324 P C -0.730 176.586 177.300 0.025 0.000 1.310 324 P CA -0.674 62.438 63.100 0.019 0.000 0.796 324 P CB 0.694 32.396 31.700 0.004 0.000 1.297 325 A N 1.150 123.981 122.820 0.018 0.000 2.498 325 A HA 0.239 4.594 4.320 0.060 0.000 0.239 325 A C 0.348 177.914 177.584 -0.029 0.000 1.068 325 A CA 0.098 52.139 52.037 0.007 0.000 0.766 325 A CB -0.765 18.235 19.000 0.000 0.000 1.003 325 A HN 0.626 nan 8.150 nan 0.000 0.497 326 N N 1.536 120.201 118.700 -0.058 0.000 2.480 326 N HA 0.171 4.946 4.740 0.060 0.000 0.289 326 N C 0.429 175.836 175.510 -0.173 0.000 1.073 326 N CA -0.540 52.453 53.050 -0.095 0.000 0.885 326 N CB 1.406 39.854 38.487 -0.065 0.000 1.421 326 N HN 0.464 nan 8.380 nan 0.000 0.503 327 C N 2.885 122.038 119.300 -0.244 0.000 2.425 327 C HA -0.022 4.474 4.460 0.060 0.000 0.277 327 C C 2.357 177.095 174.990 -0.419 0.000 1.280 327 C CA 0.565 59.328 59.018 -0.426 0.000 1.744 327 C CB -0.367 26.905 27.740 -0.779 0.000 1.989 327 C HN 0.714 nan 8.230 nan 0.000 0.491 328 K N 0.619 120.842 120.400 -0.295 0.000 2.057 328 K HA -0.120 4.236 4.320 0.060 0.000 0.207 328 K C 1.944 178.509 176.600 -0.059 0.000 1.049 328 K CA 1.238 57.453 56.287 -0.121 0.000 0.931 328 K CB -0.357 32.103 32.500 -0.067 0.000 0.714 328 K HN 0.365 nan 8.250 nan 0.000 0.440 329 V N 2.010 121.872 119.914 -0.088 0.000 2.287 329 V HA -0.264 3.892 4.120 0.060 0.000 0.248 329 V C 2.078 178.131 176.094 -0.068 0.000 1.053 329 V CA 1.838 64.104 62.300 -0.057 0.000 1.027 329 V CB -0.465 31.326 31.823 -0.053 0.000 0.646 329 V HN 0.354 nan 8.190 nan 0.000 0.447 330 E N 0.035 120.071 120.200 -0.274 0.000 2.051 330 E HA -0.182 4.204 4.350 0.060 0.000 0.192 330 E C 2.448 179.039 176.600 -0.016 0.000 0.991 330 E CA 1.650 57.692 56.400 -0.597 0.000 0.799 330 E CB -0.266 28.949 29.700 -0.807 0.000 0.748 330 E HN 0.490 nan 8.360 nan 0.000 0.449 331 S N 0.964 116.734 115.700 0.117 0.000 2.368 331 S HA -0.124 4.381 4.470 0.060 0.000 0.224 331 S C 1.905 176.682 174.600 0.295 0.000 1.029 331 S CA 0.594 59.004 58.200 0.350 0.000 0.988 331 S CB -0.171 63.324 63.200 0.492 0.000 0.838 331 S HN 0.121 nan 8.310 nan 0.000 0.462 332 L N 1.940 123.271 121.223 0.180 0.000 2.046 332 L HA 0.030 4.405 4.340 0.060 0.000 0.208 332 L C 2.309 179.256 176.870 0.129 0.000 1.077 332 L CA 1.824 56.748 54.840 0.141 0.000 0.747 332 L CB -1.056 41.056 42.059 0.089 0.000 0.896 332 L HN 0.240 nan 8.230 nan 0.000 0.432 333 A N -1.004 121.938 122.820 0.204 0.000 1.902 333 A HA -0.265 4.091 4.320 0.060 0.000 0.217 333 A C 2.318 180.028 177.584 0.210 0.000 1.181 333 A CA 2.161 54.363 52.037 0.276 0.000 0.623 333 A CB -0.635 18.733 19.000 0.614 0.000 0.818 333 A HN 0.502 nan 8.150 nan 0.000 0.443 334 M N -1.568 118.200 119.600 0.280 0.000 2.086 334 M HA -0.078 4.437 4.480 0.060 0.000 0.261 334 M C 1.847 178.105 176.300 -0.070 0.000 1.067 334 M CA 1.833 57.255 55.300 0.202 0.000 1.116 334 M CB -0.597 32.223 32.600 0.366 0.000 1.348 334 M HN 0.510 nan 8.290 nan 0.000 0.407 335 F N 0.241 119.868 119.950 -0.539 0.000 2.091 335 F HA -0.240 4.321 4.527 0.057 0.000 0.299 335 F C 1.640 177.120 175.800 -0.535 0.000 1.103 335 F CA 1.867 59.240 58.000 -1.045 0.000 1.228 335 F CB -0.656 37.766 39.000 -0.963 0.000 0.984 335 F HN 0.134 nan 8.300 nan 0.000 0.477 336 L N -0.119 120.775 121.223 -0.549 0.000 2.056 336 L HA -0.103 4.273 4.340 0.060 0.000 0.207 336 L C 2.856 179.476 176.870 -0.416 0.000 1.078 336 L CA 1.316 55.804 54.840 -0.587 0.000 0.749 336 L CB -1.664 40.167 42.059 -0.380 0.000 0.901 336 L HN 0.342 nan 8.230 nan 0.000 0.433 337 G N -0.644 108.023 108.800 -0.220 0.000 2.422 337 G HA2 -0.272 3.724 3.960 0.060 0.000 0.218 337 G HA3 -0.272 3.724 3.960 0.060 0.000 0.218 337 G C 1.488 176.314 174.900 -0.124 0.000 1.146 337 G CA 0.647 45.679 45.100 -0.114 0.000 0.769 337 G HN 0.383 nan 8.290 nan 0.000 0.547 338 E N -0.252 119.849 120.200 -0.165 0.000 2.106 338 E HA 0.005 4.391 4.350 0.060 0.000 0.192 338 E C 2.553 178.968 176.600 -0.309 0.000 0.984 338 E CA 0.273 56.551 56.400 -0.203 0.000 0.806 338 E CB -0.141 29.483 29.700 -0.127 0.000 0.750 338 E HN 0.424 nan 8.360 nan 0.000 0.458 339 L N 0.679 121.627 121.223 -0.458 0.000 2.127 339 L HA -0.196 4.180 4.340 0.060 0.000 0.211 339 L C 2.666 179.310 176.870 -0.377 0.000 1.089 339 L CA 1.353 55.924 54.840 -0.448 0.000 0.757 339 L CB -0.531 41.179 42.059 -0.582 0.000 0.899 339 L HN 0.238 nan 8.230 nan 0.000 0.434 340 S N 0.012 115.416 115.700 -0.493 0.000 2.423 340 S HA -0.136 4.370 4.470 0.060 0.000 0.231 340 S C 1.921 176.377 174.600 -0.239 0.000 1.014 340 S CA 0.712 58.499 58.200 -0.688 0.000 0.965 340 S CB -0.599 62.012 63.200 -0.982 0.000 0.785 340 S HN 0.398 nan 8.310 nan 0.000 0.495 341 L N 0.758 121.867 121.223 -0.191 0.000 2.127 341 L HA -0.074 4.302 4.340 0.060 0.000 0.211 341 L C 2.474 179.323 176.870 -0.035 0.000 1.089 341 L CA 0.921 55.696 54.840 -0.108 0.000 0.757 341 L CB -0.679 41.259 42.059 -0.202 0.000 0.899 341 L HN 0.336 nan 8.230 nan 0.000 0.434 342 I N -0.649 119.888 120.570 -0.055 0.000 2.315 342 I HA -0.141 4.065 4.170 0.060 0.000 0.248 342 I C 0.350 176.521 176.117 0.089 0.000 1.117 342 I CA 1.235 62.531 61.300 -0.006 0.000 1.404 342 I CB -0.616 37.317 38.000 -0.111 0.000 1.071 342 I HN 0.214 nan 8.210 nan 0.000 0.419 343 D N 1.309 121.802 120.400 0.154 0.000 2.472 343 D HA 0.365 5.041 4.640 0.060 0.000 0.234 343 D C 1.125 177.541 176.300 0.194 0.000 1.088 343 D CA -0.012 54.115 54.000 0.212 0.000 0.882 343 D CB 1.905 42.884 40.800 0.298 0.000 1.037 343 D HN 0.001 nan 8.370 nan 0.000 0.520 344 A N 2.283 125.159 122.820 0.093 0.000 1.940 344 A HA -0.158 4.197 4.320 0.060 0.000 0.219 344 A C 1.047 178.609 177.584 -0.036 0.000 1.176 344 A CA 1.107 53.161 52.037 0.029 0.000 0.631 344 A CB -0.006 18.959 19.000 -0.057 0.000 0.814 344 A HN 0.384 nan 8.150 nan 0.000 0.446 345 D N -0.888 119.479 120.400 -0.055 0.000 2.317 345 D HA 0.358 5.034 4.640 0.060 0.000 0.234 345 D C -1.916 174.300 176.300 -0.140 0.000 1.112 345 D CA -2.112 51.821 54.000 -0.112 0.000 0.840 345 D CB 1.400 42.141 40.800 -0.099 0.000 1.078 345 D HN 0.110 nan 8.370 nan 0.000 0.486 346 P HA 0.054 nan 4.420 nan 0.000 0.267 346 P C 0.456 177.549 177.300 -0.345 0.000 1.289 346 P CA 0.036 62.920 63.100 -0.360 0.000 0.866 346 P CB 0.122 31.589 31.700 -0.389 0.000 1.309 347 Y N -0.351 119.982 120.300 0.056 0.000 2.509 347 Y HA -0.017 4.569 4.550 0.061 0.000 0.293 347 Y C 2.106 178.039 175.900 0.055 0.000 1.133 347 Y CA 0.379 58.564 58.100 0.142 0.000 1.283 347 Y CB -0.983 37.554 38.460 0.128 0.000 1.001 347 Y HN -0.159 nan 8.280 nan 0.000 0.555 348 L N 0.493 121.759 121.223 0.072 0.000 2.187 348 L HA -0.223 4.152 4.340 0.060 0.000 0.213 348 L C 2.060 178.892 176.870 -0.063 0.000 1.100 348 L CA 1.490 56.343 54.840 0.021 0.000 0.765 348 L CB -0.734 41.311 42.059 -0.023 0.000 0.904 348 L HN 0.145 nan 8.230 nan 0.000 0.437 349 K N -1.489 118.774 120.400 -0.229 0.000 2.147 349 K HA -0.137 4.219 4.320 0.060 0.000 0.205 349 K C -0.163 176.216 176.600 -0.368 0.000 1.049 349 K CA 0.925 56.962 56.287 -0.418 0.000 0.936 349 K CB -0.102 31.907 32.500 -0.818 0.000 0.722 349 K HN 0.163 nan 8.250 nan 0.000 0.446 350 Y N 0.388 120.695 120.300 0.011 0.000 2.387 350 Y HA 0.294 4.879 4.550 0.059 0.000 0.336 350 Y C 0.432 176.336 175.900 0.006 0.000 1.067 350 Y CA -1.011 57.089 58.100 0.001 0.000 1.114 350 Y CB 0.820 39.301 38.460 0.036 0.000 1.208 350 Y HN -0.186 nan 8.280 nan 0.000 0.458 351 L N 4.552 125.856 121.223 0.135 0.000 2.436 351 L HA 0.206 4.581 4.340 0.060 0.000 0.265 351 L C -1.419 175.468 176.870 0.028 0.000 1.168 351 L CA -1.612 53.261 54.840 0.056 0.000 0.815 351 L CB 0.778 42.841 42.059 0.006 0.000 1.109 351 L HN 0.456 nan 8.230 nan 0.000 0.462 352 P HA -0.213 nan 4.420 nan 0.000 0.216 352 P C 1.520 178.743 177.300 -0.128 0.000 1.154 352 P CA 1.595 64.717 63.100 0.036 0.000 0.865 352 P CB 0.141 31.947 31.700 0.177 0.000 0.789 353 S N -1.755 113.641 115.700 -0.507 0.000 2.402 353 S HA -0.091 4.415 4.470 0.060 0.000 0.229 353 S C 1.951 176.531 174.600 -0.033 0.000 1.021 353 S CA 1.220 58.968 58.200 -0.753 0.000 0.974 353 S CB -1.554 60.987 63.200 -1.097 0.000 0.800 353 S HN -0.030 nan 8.310 nan 0.000 0.484 354 V N 2.053 121.901 119.914 -0.110 0.000 2.346 354 V HA 0.008 4.164 4.120 0.060 0.000 0.244 354 V C 2.419 178.407 176.094 -0.177 0.000 1.037 354 V CA 1.400 63.550 62.300 -0.250 0.000 1.029 354 V CB -0.671 30.960 31.823 -0.321 0.000 0.663 354 V HN 0.462 nan 8.190 nan 0.000 0.454 355 I N 0.795 121.310 120.570 -0.092 0.000 2.208 355 I HA -0.255 3.951 4.170 0.060 0.000 0.245 355 I C 2.668 178.782 176.117 -0.006 0.000 1.097 355 I CA 1.553 62.806 61.300 -0.078 0.000 1.363 355 I CB -0.602 37.379 38.000 -0.031 0.000 1.051 355 I HN 0.292 nan 8.210 nan 0.000 0.413 356 A N 0.785 123.651 122.820 0.076 0.000 1.902 356 A HA -0.144 4.212 4.320 0.060 0.000 0.217 356 A C 2.560 180.409 177.584 0.442 0.000 1.181 356 A CA 1.847 54.006 52.037 0.204 0.000 0.623 356 A CB -0.785 18.283 19.000 0.113 0.000 0.818 356 A HN 0.431 nan 8.150 nan 0.000 0.443 357 A N -0.154 122.911 122.820 0.409 0.000 1.873 357 A HA 0.182 4.538 4.320 0.060 0.000 0.215 357 A C 2.515 180.045 177.584 -0.090 0.000 1.186 357 A CA 2.072 54.161 52.037 0.085 0.000 0.616 357 A CB -1.028 17.747 19.000 -0.375 0.000 0.823 357 A HN 1.038 nan 8.150 nan 0.000 0.442 358 A N -0.150 122.585 122.820 -0.141 0.000 1.902 358 A HA 0.181 4.536 4.320 0.060 0.000 0.217 358 A C 2.506 180.121 177.584 0.053 0.000 1.181 358 A CA 2.045 54.018 52.037 -0.106 0.000 0.623 358 A CB -1.023 17.866 19.000 -0.185 0.000 0.818 358 A HN 1.051 nan 8.150 nan 0.000 0.443 359 A N -1.125 121.744 122.820 0.080 0.000 1.908 359 A HA -0.071 4.284 4.320 0.060 0.000 0.218 359 A C 2.051 179.792 177.584 0.261 0.000 1.181 359 A CA 1.714 53.818 52.037 0.112 0.000 0.627 359 A CB -0.718 18.331 19.000 0.081 0.000 0.818 359 A HN 0.671 nan 8.150 nan 0.000 0.445 360 F N 0.188 120.308 119.950 0.283 0.000 2.113 360 F HA -0.149 4.413 4.527 0.059 0.000 0.297 360 F C 2.220 178.233 175.800 0.355 0.000 1.103 360 F CA 2.180 60.425 58.000 0.407 0.000 1.248 360 F CB -0.743 38.617 39.000 0.600 0.000 0.999 360 F HN 0.516 nan 8.300 nan 0.000 0.475 361 H N -0.301 118.882 119.070 0.189 0.000 2.319 361 H HA -0.182 4.410 4.556 0.059 0.000 0.299 361 H C 2.073 177.410 175.328 0.015 0.000 1.092 361 H CA 2.347 58.434 56.048 0.064 0.000 1.302 361 H CB -0.588 29.218 29.762 0.075 0.000 1.373 361 H HN 0.309 nan 8.280 nan 0.000 0.497 362 L N 0.374 121.575 121.223 -0.036 0.000 2.083 362 L HA 0.016 4.391 4.340 0.060 0.000 0.209 362 L C 2.444 179.311 176.870 -0.005 0.000 1.083 362 L CA 1.906 56.731 54.840 -0.025 0.000 0.752 362 L CB -1.305 40.808 42.059 0.089 0.000 0.899 362 L HN 0.443 nan 8.230 nan 0.000 0.433 363 A N -0.884 121.921 122.820 -0.025 0.000 1.898 363 A HA -0.169 4.187 4.320 0.060 0.000 0.216 363 A C 2.213 179.742 177.584 -0.091 0.000 1.181 363 A CA 1.719 53.745 52.037 -0.017 0.000 0.620 363 A CB -0.941 18.085 19.000 0.043 0.000 0.819 363 A HN 0.428 nan 8.150 nan 0.000 0.442 364 L N -1.679 119.400 121.223 -0.240 0.000 2.017 364 L HA -0.153 4.222 4.340 0.060 0.000 0.208 364 L C 2.295 179.073 176.870 -0.154 0.000 1.073 364 L CA 2.257 56.934 54.840 -0.271 0.000 0.745 364 L CB -0.955 40.817 42.059 -0.478 0.000 0.894 364 L HN 0.525 nan 8.230 nan 0.000 0.432 365 Y N -0.029 120.078 120.300 -0.321 0.000 2.145 365 Y HA -0.253 4.333 4.550 0.059 0.000 0.286 365 Y C 2.501 178.332 175.900 -0.115 0.000 1.145 365 Y CA 2.331 60.279 58.100 -0.253 0.000 1.148 365 Y CB -0.711 37.504 38.460 -0.409 0.000 0.981 365 Y HN 0.217 nan 8.280 nan 0.000 0.507 366 T N -0.559 113.977 114.554 -0.031 0.000 2.684 366 T HA -0.194 4.192 4.350 0.060 0.000 0.267 366 T C 1.997 176.649 174.700 -0.080 0.000 1.036 366 T CA 1.967 64.059 62.100 -0.014 0.000 1.148 366 T CB -0.752 68.228 68.868 0.188 0.000 0.863 366 T HN 0.198 nan 8.240 nan 0.000 0.436 367 V N 1.409 121.283 119.914 -0.067 0.000 2.446 367 V HA -0.036 4.120 4.120 0.060 0.000 0.244 367 V C 2.716 178.753 176.094 -0.096 0.000 1.039 367 V CA 1.899 64.161 62.300 -0.063 0.000 1.045 367 V CB -0.587 31.210 31.823 -0.043 0.000 0.681 367 V HN 0.723 nan 8.190 nan 0.000 0.459 368 T N -3.895 110.588 114.554 -0.119 0.000 2.975 368 T HA 0.354 4.740 4.350 0.060 0.000 0.257 368 T C 1.530 176.151 174.700 -0.132 0.000 1.003 368 T CA 0.933 62.971 62.100 -0.103 0.000 0.932 368 T CB 0.938 69.764 68.868 -0.070 0.000 1.087 368 T HN 0.913 nan 8.240 nan 0.000 0.512 369 G N 1.486 110.146 108.800 -0.234 0.000 2.162 369 G HA2 -0.264 3.731 3.960 0.060 0.000 0.260 369 G HA3 -0.264 3.731 3.960 0.060 0.000 0.260 369 G C -0.091 174.781 174.900 -0.047 0.000 0.976 369 G CA 0.428 45.351 45.100 -0.295 0.000 0.655 369 G HN 0.709 nan 8.290 nan 0.000 0.533 370 Q N -0.155 119.644 119.800 -0.003 0.000 2.249 370 Q HA 0.694 5.070 4.340 0.060 0.000 0.226 370 Q C 0.013 176.103 176.000 0.150 0.000 0.983 370 Q CA -0.124 55.723 55.803 0.073 0.000 0.930 370 Q CB 1.237 29.992 28.738 0.027 0.000 1.193 370 Q HN 0.231 nan 8.270 nan 0.000 0.508 371 S N -0.330 115.486 115.700 0.194 0.000 2.600 371 S HA 0.243 4.748 4.470 0.060 0.000 0.300 371 S C -1.279 173.547 174.600 0.377 0.000 1.087 371 S CA -0.795 57.620 58.200 0.358 0.000 0.965 371 S CB 0.778 64.186 63.200 0.347 0.000 1.089 371 S HN 0.605 nan 8.310 nan 0.000 0.496 372 W N 5.657 127.179 121.300 0.371 0.000 2.550 372 W HA -0.055 4.640 4.660 0.058 0.000 0.349 372 W C -2.528 174.065 176.519 0.124 0.000 1.013 372 W CA -0.375 57.089 57.345 0.198 0.000 1.081 372 W CB 0.052 29.548 29.460 0.060 0.000 1.103 372 W HN 0.347 nan 8.180 nan 0.000 0.575 373 P HA -0.018 nan 4.420 nan 0.000 0.277 373 P C 0.329 177.451 177.300 -0.296 0.000 1.240 373 P CA 0.175 63.173 63.100 -0.170 0.000 0.798 373 P CB 1.146 32.793 31.700 -0.088 0.000 0.979 374 E N 2.305 122.432 120.200 -0.122 0.000 2.130 374 E HA -0.237 4.149 4.350 0.060 0.000 0.196 374 E C 1.746 178.271 176.600 -0.125 0.000 0.998 374 E CA 2.451 58.797 56.400 -0.090 0.000 0.806 374 E CB -0.823 28.862 29.700 -0.025 0.000 0.738 374 E HN 0.438 nan 8.360 nan 0.000 0.459 375 S N -0.307 115.331 115.700 -0.102 0.000 2.399 375 S HA -0.128 4.378 4.470 0.060 0.000 0.231 375 S C 2.038 176.513 174.600 -0.208 0.000 1.022 375 S CA 1.208 59.390 58.200 -0.030 0.000 0.983 375 S CB -0.449 62.847 63.200 0.160 0.000 0.803 375 S HN 0.378 nan 8.310 nan 0.000 0.480 376 L N 0.776 121.676 121.223 -0.538 0.000 2.270 376 L HA 0.097 4.472 4.340 0.060 0.000 0.210 376 L C 2.519 179.082 176.870 -0.512 0.000 1.104 376 L CA 0.304 54.616 54.840 -0.879 0.000 0.804 376 L CB -0.327 40.767 42.059 -1.610 0.000 0.937 376 L HN 0.226 nan 8.230 nan 0.000 0.450 377 V N -0.489 119.227 119.914 -0.329 0.000 2.343 377 V HA -0.284 3.871 4.120 0.060 0.000 0.247 377 V C 2.542 178.619 176.094 -0.029 0.000 1.051 377 V CA 1.508 63.815 62.300 0.011 0.000 1.036 377 V CB -0.495 31.367 31.823 0.066 0.000 0.654 377 V HN 0.474 nan 8.190 nan 0.000 0.451 378 Q N 0.053 119.809 119.800 -0.073 0.000 2.084 378 Q HA -0.235 4.140 4.340 0.060 0.000 0.202 378 Q C 2.314 178.280 176.000 -0.057 0.000 0.978 378 Q CA 1.852 57.630 55.803 -0.042 0.000 0.844 378 Q CB -0.343 28.381 28.738 -0.023 0.000 0.898 378 Q HN 0.662 nan 8.270 nan 0.000 0.426 379 K N 0.157 120.482 120.400 -0.124 0.000 2.025 379 K HA -0.107 4.248 4.320 0.060 0.000 0.207 379 K C 2.006 178.503 176.600 -0.172 0.000 1.049 379 K CA 1.798 57.984 56.287 -0.167 0.000 0.933 379 K CB 0.080 32.407 32.500 -0.288 0.000 0.714 379 K HN 0.315 nan 8.250 nan 0.000 0.438 380 T N -4.170 110.282 114.554 -0.170 0.000 3.015 380 T HA 0.207 4.593 4.350 0.060 0.000 0.250 380 T C 1.412 175.939 174.700 -0.287 0.000 1.057 380 T CA 0.658 62.626 62.100 -0.220 0.000 1.066 380 T CB 0.419 69.104 68.868 -0.304 0.000 0.959 380 T HN 0.406 nan 8.240 nan 0.000 0.488 381 G N 0.854 109.602 108.800 -0.086 0.000 2.184 381 G HA2 -0.248 3.748 3.960 0.060 0.000 0.264 381 G HA3 -0.248 3.748 3.960 0.060 0.000 0.264 381 G C -0.198 174.795 174.900 0.154 0.000 0.975 381 G CA 0.344 45.452 45.100 0.013 0.000 0.642 381 G HN 0.601 nan 8.290 nan 0.000 0.536 382 Y N 1.750 122.142 120.300 0.154 0.000 2.299 382 Y HA 0.589 5.174 4.550 0.059 0.000 0.326 382 Y C 1.207 177.211 175.900 0.172 0.000 1.164 382 Y CA -0.740 57.408 58.100 0.080 0.000 1.234 382 Y CB 1.101 39.531 38.460 -0.049 0.000 1.219 382 Y HN 0.353 nan 8.280 nan 0.000 0.497 383 T N -1.086 113.570 114.554 0.169 0.000 2.910 383 T HA 0.349 4.735 4.350 0.060 0.000 0.287 383 T C 0.751 175.362 174.700 -0.148 0.000 1.050 383 T CA -0.859 61.304 62.100 0.105 0.000 1.011 383 T CB 1.173 70.090 68.868 0.081 0.000 1.195 383 T HN 0.279 nan 8.240 nan 0.000 0.540 384 L N 0.833 121.970 121.223 -0.142 0.000 2.129 384 L HA -0.040 4.336 4.340 0.060 0.000 0.212 384 L C 2.687 179.425 176.870 -0.221 0.000 1.087 384 L CA 1.986 56.661 54.840 -0.275 0.000 0.757 384 L CB -1.325 40.595 42.059 -0.231 0.000 0.896 384 L HN 1.001 nan 8.230 nan 0.000 0.434 385 E N -0.899 119.222 120.200 -0.131 0.000 2.051 385 E HA -0.245 4.140 4.350 0.060 0.000 0.192 385 E C 2.021 178.549 176.600 -0.120 0.000 0.991 385 E CA 2.005 58.344 56.400 -0.102 0.000 0.799 385 E CB -0.060 29.608 29.700 -0.053 0.000 0.748 385 E HN 0.581 nan 8.360 nan 0.000 0.449 386 T N -0.874 113.605 114.554 -0.124 0.000 2.915 386 T HA -0.057 4.329 4.350 0.060 0.000 0.269 386 T C 1.933 176.480 174.700 -0.254 0.000 1.071 386 T CA 0.940 62.952 62.100 -0.147 0.000 1.132 386 T CB -0.260 68.552 68.868 -0.093 0.000 0.878 386 T HN 0.188 nan 8.240 nan 0.000 0.479 387 L N -0.000 121.022 121.223 -0.335 0.000 2.492 387 L HA 0.247 4.622 4.340 0.060 0.000 0.223 387 L C 2.838 179.520 176.870 -0.313 0.000 1.132 387 L CA 0.292 54.884 54.840 -0.414 0.000 0.850 387 L CB -0.453 41.268 42.059 -0.564 0.000 0.966 387 L HN 0.231 nan 8.230 nan 0.000 0.454 388 K N 1.169 121.429 120.400 -0.235 0.000 2.015 388 K HA -0.220 4.135 4.320 0.060 0.000 0.216 388 K C -0.397 176.125 176.600 -0.130 0.000 1.052 388 K CA 2.048 58.232 56.287 -0.171 0.000 0.937 388 K CB -0.873 31.552 32.500 -0.125 0.000 0.719 388 K HN 0.165 nan 8.250 nan 0.000 0.446 389 P HA -0.192 nan 4.420 nan 0.000 0.215 389 P C 1.641 178.891 177.300 -0.083 0.000 1.157 389 P CA 1.208 64.298 63.100 -0.017 0.000 0.874 389 P CB -0.108 31.641 31.700 0.081 0.000 0.790 390 C N -1.314 117.765 119.300 -0.369 0.000 2.429 390 C HA -0.083 4.412 4.460 0.060 0.000 0.277 390 C C 2.493 177.306 174.990 -0.294 0.000 1.262 390 C CA 0.510 59.068 59.018 -0.766 0.000 1.733 390 C CB -1.979 25.133 27.740 -1.046 0.000 2.010 390 C HN 0.082 nan 8.230 nan 0.000 0.483 391 L N 0.878 121.972 121.223 -0.215 0.000 2.012 391 L HA -0.071 4.304 4.340 0.060 0.000 0.210 391 L C 2.389 179.268 176.870 0.014 0.000 1.073 391 L CA 1.862 56.647 54.840 -0.092 0.000 0.748 391 L CB -1.100 40.879 42.059 -0.134 0.000 0.891 391 L HN 0.373 nan 8.230 nan 0.000 0.431 392 L N -1.087 120.135 121.223 -0.002 0.000 2.042 392 L HA -0.245 4.131 4.340 0.060 0.000 0.210 392 L C 2.288 179.213 176.870 0.092 0.000 1.076 392 L CA 1.389 56.267 54.840 0.063 0.000 0.749 392 L CB -0.786 41.289 42.059 0.028 0.000 0.893 392 L HN 0.272 nan 8.230 nan 0.000 0.432 393 D N 0.039 120.475 120.400 0.059 0.000 2.097 393 D HA -0.181 4.495 4.640 0.060 0.000 0.195 393 D C 2.120 178.544 176.300 0.207 0.000 0.989 393 D CA 1.172 55.221 54.000 0.082 0.000 0.827 393 D CB -0.103 40.706 40.800 0.015 0.000 0.966 393 D HN 0.106 nan 8.370 nan 0.000 0.456 394 L N 0.383 121.740 121.223 0.224 0.000 2.093 394 L HA -0.147 4.229 4.340 0.060 0.000 0.208 394 L C 2.228 179.233 176.870 0.224 0.000 1.085 394 L CA 1.643 56.609 54.840 0.211 0.000 0.755 394 L CB -0.680 41.418 42.059 0.066 0.000 0.904 394 L HN 0.087 nan 8.230 nan 0.000 0.435 395 H N -1.115 118.029 119.070 0.123 0.000 2.352 395 H HA -0.149 4.443 4.556 0.059 0.000 0.299 395 H C 2.119 177.534 175.328 0.146 0.000 1.097 395 H CA 1.887 58.028 56.048 0.155 0.000 1.311 395 H CB 0.136 29.957 29.762 0.100 0.000 1.377 395 H HN 0.321 nan 8.280 nan 0.000 0.504 396 Q N -0.373 119.436 119.800 0.014 0.000 2.079 396 Q HA -0.092 4.284 4.340 0.060 0.000 0.200 396 Q C 2.392 178.412 176.000 0.033 0.000 0.974 396 Q CA 1.803 57.575 55.803 -0.052 0.000 0.840 396 Q CB -0.652 28.089 28.738 0.004 0.000 0.898 396 Q HN 0.522 nan 8.270 nan 0.000 0.430 397 T N 0.963 115.594 114.554 0.127 0.000 2.720 397 T HA -0.175 4.211 4.350 0.060 0.000 0.268 397 T C 1.560 176.352 174.700 0.155 0.000 1.037 397 T CA 1.337 63.530 62.100 0.155 0.000 1.144 397 T CB -0.413 68.574 68.868 0.198 0.000 0.864 397 T HN 0.250 nan 8.240 nan 0.000 0.444 398 Y N 1.727 122.023 120.300 -0.007 0.000 2.145 398 Y HA -0.020 4.566 4.550 0.060 0.000 0.286 398 Y C 2.067 177.980 175.900 0.022 0.000 1.145 398 Y CA 0.649 58.755 58.100 0.009 0.000 1.148 398 Y CB -0.925 37.577 38.460 0.069 0.000 0.981 398 Y HN 0.167 nan 8.280 nan 0.000 0.507 399 L N -0.361 120.846 121.223 -0.027 0.000 2.083 399 L HA -0.224 4.152 4.340 0.060 0.000 0.209 399 L C 2.330 179.181 176.870 -0.031 0.000 1.083 399 L CA 1.613 56.370 54.840 -0.139 0.000 0.752 399 L CB -0.345 41.572 42.059 -0.237 0.000 0.899 399 L HN 0.061 nan 8.230 nan 0.000 0.433 400 R N -0.793 119.723 120.500 0.027 0.000 2.317 400 R HA 0.122 4.498 4.340 0.060 0.000 0.208 400 R C 2.197 178.569 176.300 0.118 0.000 0.914 400 R CA 0.473 56.609 56.100 0.059 0.000 1.060 400 R CB -0.049 30.286 30.300 0.059 0.000 1.015 400 R HN 0.261 nan 8.270 nan 0.000 0.498 401 A N 2.432 125.340 122.820 0.148 0.000 1.908 401 A HA -0.083 4.273 4.320 0.060 0.000 0.218 401 A C -0.513 177.179 177.584 0.180 0.000 1.181 401 A CA 1.113 53.258 52.037 0.181 0.000 0.627 401 A CB -1.105 18.032 19.000 0.227 0.000 0.818 401 A HN 0.136 nan 8.150 nan 0.000 0.445 402 P HA -0.098 nan 4.420 nan 0.000 0.222 402 P C 0.997 178.363 177.300 0.109 0.000 1.147 402 P CA 1.199 64.372 63.100 0.122 0.000 0.790 402 P CB 0.052 31.804 31.700 0.087 0.000 0.780 403 Q N -2.928 116.937 119.800 0.108 0.000 2.352 403 Q HA 0.039 4.415 4.340 0.060 0.000 0.212 403 Q C 0.781 176.841 176.000 0.101 0.000 0.888 403 Q CA 0.064 55.917 55.803 0.083 0.000 0.934 403 Q CB -0.511 28.255 28.738 0.047 0.000 1.093 403 Q HN 0.358 nan 8.270 nan 0.000 0.523 404 H N -0.224 118.876 119.070 0.050 0.000 2.972 404 H HA 0.032 4.624 4.556 0.061 0.000 0.343 404 H C 0.884 176.241 175.328 0.049 0.000 1.054 404 H CA 0.822 56.899 56.048 0.049 0.000 1.412 404 H CB 1.129 30.924 29.762 0.055 0.000 1.385 404 H HN 0.261 nan 8.280 nan 0.000 0.600 405 A N 4.688 127.561 122.820 0.089 0.000 1.972 405 A HA -0.156 4.200 4.320 0.060 0.000 0.219 405 A C 0.957 178.684 177.584 0.238 0.000 1.169 405 A CA 1.013 53.128 52.037 0.131 0.000 0.635 405 A CB 0.008 19.028 19.000 0.034 0.000 0.810 405 A HN 0.690 nan 8.150 nan 0.000 0.446 406 Q N -0.433 119.639 119.800 0.453 0.000 2.278 406 Q HA 0.466 4.842 4.340 0.060 0.000 0.257 406 Q C 0.121 176.195 176.000 0.124 0.000 0.928 406 Q CA -0.022 55.915 55.803 0.223 0.000 0.932 406 Q CB 1.429 30.254 28.738 0.145 0.000 1.221 406 Q HN 0.313 nan 8.270 nan 0.000 0.434 407 Q N 0.440 120.305 119.800 0.108 0.000 2.140 407 Q HA 0.208 4.584 4.340 0.060 0.000 0.227 407 Q C 0.586 176.651 176.000 0.108 0.000 0.798 407 Q CA 0.099 55.967 55.803 0.108 0.000 0.987 407 Q CB 0.992 29.797 28.738 0.111 0.000 1.161 407 Q HN 0.556 nan 8.270 nan 0.000 0.480 408 S N 0.846 116.603 115.700 0.095 0.000 2.383 408 S HA -0.021 4.485 4.470 0.060 0.000 0.227 408 S C 1.923 176.599 174.600 0.128 0.000 1.026 408 S CA 0.793 59.052 58.200 0.098 0.000 0.981 408 S CB 0.014 63.264 63.200 0.083 0.000 0.818 408 S HN 0.330 nan 8.310 nan 0.000 0.472 409 I N 1.194 121.852 120.570 0.146 0.000 2.202 409 I HA -0.180 4.026 4.170 0.060 0.000 0.242 409 I C 2.688 179.057 176.117 0.421 0.000 1.091 409 I CA 1.120 62.578 61.300 0.264 0.000 1.368 409 I CB -0.307 37.777 38.000 0.140 0.000 1.058 409 I HN 0.167 nan 8.210 nan 0.000 0.410 410 R N 0.670 121.387 120.500 0.362 0.000 2.083 410 R HA -0.177 4.198 4.340 0.060 0.000 0.237 410 R C 2.281 178.682 176.300 0.169 0.000 1.137 410 R CA 1.465 57.751 56.100 0.310 0.000 0.951 410 R CB -0.342 30.109 30.300 0.252 0.000 0.851 410 R HN 0.403 nan 8.270 nan 0.000 0.434 411 E N 0.839 121.125 120.200 0.143 0.000 2.058 411 E HA -0.240 4.146 4.350 0.060 0.000 0.194 411 E C 1.867 178.520 176.600 0.088 0.000 0.997 411 E CA 1.088 57.545 56.400 0.095 0.000 0.801 411 E CB -0.257 29.491 29.700 0.079 0.000 0.746 411 E HN 0.318 nan 8.360 nan 0.000 0.450 412 K N 0.308 120.773 120.400 0.109 0.000 2.044 412 K HA -0.193 4.163 4.320 0.060 0.000 0.210 412 K C 1.692 178.290 176.600 -0.004 0.000 1.049 412 K CA 1.448 57.765 56.287 0.049 0.000 0.927 412 K CB -0.228 32.290 32.500 0.030 0.000 0.713 412 K HN 0.102 nan 8.250 nan 0.000 0.443 413 Y N 0.734 121.033 120.300 -0.002 0.000 2.471 413 Y HA 0.091 4.679 4.550 0.063 0.000 0.286 413 Y C 1.400 177.255 175.900 -0.076 0.000 1.188 413 Y CA 0.398 58.455 58.100 -0.072 0.000 1.286 413 Y CB 0.395 38.667 38.460 -0.314 0.000 1.072 413 Y HN 0.038 nan 8.280 nan 0.000 0.517 414 K N -0.097 120.335 120.400 0.055 0.000 2.366 414 K HA -0.061 4.295 4.320 0.060 0.000 0.198 414 K C 0.616 177.230 176.600 0.023 0.000 1.044 414 K CA 0.095 56.397 56.287 0.025 0.000 0.973 414 K CB 0.043 32.557 32.500 0.022 0.000 0.767 414 K HN 0.174 nan 8.250 nan 0.000 0.475 415 N N 1.063 119.782 118.700 0.033 0.000 2.492 415 N HA -0.049 4.727 4.740 0.060 0.000 0.260 415 N C 0.837 176.300 175.510 -0.079 0.000 1.215 415 N CA 0.100 53.137 53.050 -0.022 0.000 0.923 415 N CB 1.213 39.683 38.487 -0.028 0.000 1.092 415 N HN 0.059 nan 8.380 nan 0.000 0.448 416 S N 3.164 118.791 115.700 -0.123 0.000 2.400 416 S HA -0.251 4.255 4.470 0.060 0.000 0.232 416 S C 1.691 176.080 174.600 -0.352 0.000 1.025 416 S CA 1.238 59.333 58.200 -0.175 0.000 0.993 416 S CB -0.149 62.969 63.200 -0.136 0.000 0.808 416 S HN 0.742 nan 8.310 nan 0.000 0.478 417 K N 1.514 121.662 120.400 -0.421 0.000 2.113 417 K HA -0.171 4.185 4.320 0.060 0.000 0.208 417 K C 0.552 176.627 176.600 -0.875 0.000 1.047 417 K CA 1.571 57.450 56.287 -0.680 0.000 0.928 417 K CB -0.472 31.534 32.500 -0.822 0.000 0.716 417 K HN 0.595 nan 8.250 nan 0.000 0.446 418 Y N -0.331 119.799 120.300 -0.283 0.000 2.720 418 Y HA 0.266 4.849 4.550 0.055 0.000 0.277 418 Y C -0.623 175.283 175.900 0.010 0.000 1.144 418 Y CA -0.442 57.582 58.100 -0.127 0.000 1.221 418 Y CB -0.482 37.891 38.460 -0.144 0.000 1.163 418 Y HN 0.222 nan 8.280 nan 0.000 0.537 419 H N -1.506 117.599 119.070 0.059 0.000 2.861 419 H HA -0.173 4.420 4.556 0.061 0.000 0.289 419 H C 1.717 177.072 175.328 0.043 0.000 1.176 419 H CA 0.709 56.781 56.048 0.040 0.000 1.146 419 H CB -1.490 28.299 29.762 0.045 0.000 1.330 419 H HN 0.617 nan 8.280 nan 0.000 0.379 420 G N -0.222 108.637 108.800 0.098 0.000 2.321 420 G HA2 -0.346 3.649 3.960 0.060 0.000 0.287 420 G HA3 -0.346 3.649 3.960 0.060 0.000 0.287 420 G C 1.266 176.189 174.900 0.039 0.000 1.018 420 G CA 1.174 46.309 45.100 0.058 0.000 0.855 420 G HN 1.168 nan 8.290 nan 0.000 0.507 421 V N -1.633 118.320 119.914 0.066 0.000 2.720 421 V HA -0.072 4.083 4.120 0.060 0.000 0.256 421 V C 2.661 178.639 176.094 -0.194 0.000 1.082 421 V CA 2.476 64.773 62.300 -0.005 0.000 1.101 421 V CB -0.585 31.275 31.823 0.062 0.000 0.693 421 V HN 1.208 nan 8.190 nan 0.000 0.479 422 S N 0.539 116.003 115.700 -0.395 0.000 2.547 422 S HA 0.098 4.604 4.470 0.060 0.000 0.235 422 S C 1.629 176.154 174.600 -0.125 0.000 0.980 422 S CA 1.261 59.130 58.200 -0.552 0.000 0.941 422 S CB -0.723 62.080 63.200 -0.662 0.000 0.763 422 S HN 0.668 nan 8.310 nan 0.000 0.532 423 L N 0.271 121.463 121.223 -0.051 0.000 2.529 423 L HA 0.342 4.717 4.340 0.060 0.000 0.223 423 L C 0.634 177.524 176.870 0.034 0.000 1.113 423 L CA -0.050 54.794 54.840 0.007 0.000 0.861 423 L CB -0.543 41.522 42.059 0.009 0.000 1.012 423 L HN 0.265 nan 8.230 nan 0.000 0.461 424 L N 0.845 122.100 121.223 0.054 0.000 2.461 424 L HA 0.009 4.385 4.340 0.060 0.000 0.272 424 L C 0.038 176.967 176.870 0.099 0.000 1.197 424 L CA 0.140 55.031 54.840 0.086 0.000 0.836 424 L CB 0.113 42.246 42.059 0.122 0.000 1.105 424 L HN 0.180 nan 8.230 nan 0.000 0.477 425 N N 2.888 121.614 118.700 0.043 0.000 2.455 425 N HA 0.283 5.059 4.740 0.060 0.000 0.280 425 N C -2.382 173.069 175.510 -0.098 0.000 1.055 425 N CA -1.214 51.818 53.050 -0.030 0.000 0.961 425 N CB 0.630 39.099 38.487 -0.029 0.000 1.121 425 N HN 0.412 nan 8.380 nan 0.000 0.476 426 P HA 0.102 nan 4.420 nan 0.000 0.268 426 P C -2.584 174.640 177.300 -0.126 0.000 1.208 426 P CA -0.837 61.903 63.100 -0.600 0.000 0.777 426 P CB -0.208 30.859 31.700 -1.055 0.000 0.875 427 P HA 0.195 nan 4.420 nan 0.000 0.274 427 P C 0.621 178.047 177.300 0.210 0.000 1.231 427 P CA -0.036 63.142 63.100 0.130 0.000 0.790 427 P CB 0.705 32.534 31.700 0.214 0.000 0.951 428 E N 0.406 120.692 120.200 0.143 0.000 2.158 428 E HA -0.017 4.368 4.350 0.060 0.000 0.191 428 E C 0.446 177.184 176.600 0.229 0.000 0.982 428 E CA 0.988 57.474 56.400 0.144 0.000 0.823 428 E CB -0.048 29.695 29.700 0.072 0.000 0.766 428 E HN 0.652 nan 8.360 nan 0.000 0.468 429 T N -3.589 111.071 114.554 0.177 0.000 2.896 429 T HA 0.439 4.825 4.350 0.060 0.000 0.297 429 T C 0.635 175.330 174.700 -0.008 0.000 1.108 429 T CA -0.797 61.370 62.100 0.111 0.000 1.004 429 T CB 0.912 69.829 68.868 0.081 0.000 1.159 429 T HN 0.000 nan 8.240 nan 0.000 0.499 430 L N 0.375 121.500 121.223 -0.164 0.000 2.556 430 L HA 0.356 4.732 4.340 0.060 0.000 0.226 430 L C 0.803 177.501 176.870 -0.285 0.000 1.089 430 L CA -0.111 54.531 54.840 -0.330 0.000 0.864 430 L CB -0.544 41.290 42.059 -0.374 0.000 1.067 430 L HN 0.883 nan 8.230 nan 0.000 0.477 431 N N 0.471 119.102 118.700 -0.114 0.000 2.716 431 N HA -0.165 4.610 4.740 0.060 0.000 0.250 431 N C -0.014 175.437 175.510 -0.098 0.000 1.033 431 N CA 0.259 53.270 53.050 -0.065 0.000 0.727 431 N CB -0.964 37.524 38.487 0.002 0.000 0.950 431 N HN 0.278 nan 8.380 nan 0.000 0.541 432 V N 0.000 119.843 119.914 -0.118 0.000 2.409 432 V HA 0.000 4.156 4.120 0.060 0.000 0.244 432 V CA 0.000 62.228 62.300 -0.119 0.000 1.235 432 V CB 0.000 31.725 31.823 -0.163 0.000 1.184 432 V HN 0.000 nan 8.190 nan 0.000 0.556