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 2xsn_1_B DATA FIRST_RESID 193 DATA SEQUENCE MVPWFPRKVS ELDKCHHLVT KFDPDLDLDH PGFSDQVYRQ RRKLIAEIAF DATA SEQUENCE QYRHGDPIPR VEYTAEEIAT WKEVYTTLKG LYATHACGEH LEAFALLERF DATA SEQUENCE SGYREDNIPQ LEDVSRFLKE RTGFQLRPVA GLLSARDFLA SLAFRVFQCT DATA SEQUENCE QYIRHASSPM HSPEPDCCHE LLGHVPMLAD RTFAQFSQDI GLASLGASDE DATA SEQUENCE EIEKLSTLYW FTVEFGLCKQ NGEVKAYGAG LLSSYGELLH CLSEEPEIRA DATA SEQUENCE FDPEAAAVQP YQDQTYQSVY FVSESFSDAK DKLRSYASRI QRPFSVKFDP DATA SEQUENCE YTLAIDVLDS PQAVRRSLEG VQDELDTLAH ALSAIG 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 193 M HA 0.000 nan 4.480 nan 0.000 0.227 193 M C 0.000 176.370 176.300 0.116 0.000 1.140 193 M CA 0.000 55.351 55.300 0.085 0.000 0.988 193 M CB 0.000 32.645 32.600 0.075 0.000 1.302 194 V N 5.998 125.996 119.914 0.139 0.000 2.521 194 V HA 0.255 4.375 4.120 -0.000 0.000 0.286 194 V C -1.886 174.330 176.094 0.204 0.000 1.034 194 V CA -0.712 61.711 62.300 0.205 0.000 1.045 194 V CB 0.174 32.152 31.823 0.260 0.000 0.974 194 V HN 0.674 nan 8.190 nan 0.000 0.480 195 P HA -0.027 nan 4.420 nan 0.000 0.268 195 P C -0.450 177.030 177.300 0.300 0.000 1.208 195 P CA -0.312 62.938 63.100 0.250 0.000 0.777 195 P CB 0.376 32.218 31.700 0.236 0.000 0.875 196 W N 4.920 126.293 121.300 0.122 0.000 2.181 196 W HA 0.355 5.015 4.660 -0.000 0.000 0.335 196 W C -0.877 175.756 176.519 0.191 0.000 1.310 196 W CA 0.301 57.676 57.345 0.050 0.000 1.226 196 W CB -0.015 29.454 29.460 0.015 0.000 1.155 196 W HN 0.313 nan 8.180 nan 0.000 0.565 197 F N 5.100 124.386 119.950 -1.108 0.000 2.601 197 F HA 0.675 5.202 4.527 -0.000 0.000 0.309 197 F C -2.588 172.329 175.800 -1.473 0.000 1.089 197 F CA -3.564 53.820 58.000 -1.027 0.000 0.940 197 F CB 0.522 39.313 39.000 -0.348 0.000 1.273 197 F HN 0.107 nan 8.300 nan 0.000 0.450 198 P HA 0.268 nan 4.420 nan 0.000 0.271 198 P C -0.616 176.765 177.300 0.134 0.000 1.216 198 P CA -0.119 62.785 63.100 -0.326 0.000 0.776 198 P CB 1.526 33.193 31.700 -0.054 0.000 0.881 199 R N 0.863 121.422 120.500 0.098 0.000 2.446 199 R HA 0.220 4.560 4.340 -0.000 0.000 0.254 199 R C 0.386 176.861 176.300 0.291 0.000 0.918 199 R CA 0.133 56.351 56.100 0.196 0.000 1.069 199 R CB 0.595 30.878 30.300 -0.028 0.000 1.194 199 R HN 0.445 nan 8.270 nan 0.000 0.534 200 K N -0.249 120.272 120.400 0.201 0.000 2.426 200 K HA 0.187 4.506 4.320 -0.000 0.000 0.251 200 K C 0.209 176.621 176.600 -0.313 0.000 0.941 200 K CA -0.438 55.895 56.287 0.076 0.000 0.808 200 K CB 2.863 35.366 32.500 0.005 0.000 1.265 200 K HN -0.238 nan 8.250 nan 0.000 0.432 201 V N 1.878 121.563 119.914 -0.383 0.000 2.490 201 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 201 V C 1.944 177.606 176.094 -0.720 0.000 1.061 201 V CA 2.756 64.597 62.300 -0.765 0.000 1.064 201 V CB -0.287 31.298 31.823 -0.395 0.000 0.670 201 V HN 0.967 nan 8.190 nan 0.000 0.461 202 S N -0.780 114.605 115.700 -0.526 0.000 2.419 202 S HA -0.198 4.271 4.470 -0.000 0.000 0.233 202 S C 1.639 176.148 174.600 -0.151 0.000 1.016 202 S CA 1.487 59.513 58.200 -0.289 0.000 0.974 202 S CB -0.585 62.576 63.200 -0.066 0.000 0.786 202 S HN 0.785 nan 8.310 nan 0.000 0.492 203 E N 0.852 120.960 120.200 -0.154 0.000 2.516 203 E HA 0.136 4.486 4.350 -0.000 0.000 0.199 203 E C 1.281 177.885 176.600 0.006 0.000 1.069 203 E CA 0.189 56.591 56.400 0.003 0.000 0.876 203 E CB -0.320 29.461 29.700 0.135 0.000 0.843 203 E HN 0.581 nan 8.360 nan 0.000 0.530 204 L N 0.690 121.822 121.223 -0.152 0.000 2.552 204 L HA -0.093 4.247 4.340 -0.000 0.000 0.227 204 L C 1.208 178.054 176.870 -0.039 0.000 1.146 204 L CA 0.254 55.034 54.840 -0.100 0.000 0.858 204 L CB -0.063 41.892 42.059 -0.174 0.000 0.969 204 L HN 0.033 nan 8.230 nan 0.000 0.451 205 D N 0.663 121.044 120.400 -0.031 0.000 2.264 205 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 205 D C 1.848 178.020 176.300 -0.213 0.000 0.966 205 D CA 1.113 55.100 54.000 -0.022 0.000 0.864 205 D CB 0.126 40.933 40.800 0.011 0.000 0.933 205 D HN 0.297 nan 8.370 nan 0.000 0.499 206 K N -0.582 119.664 120.400 -0.257 0.000 2.393 206 K HA 0.134 4.454 4.320 -0.000 0.000 0.193 206 K C 0.245 176.506 176.600 -0.565 0.000 1.026 206 K CA 0.055 56.056 56.287 -0.477 0.000 1.064 206 K CB 0.668 32.991 32.500 -0.294 0.000 0.833 206 K HN 0.046 nan 8.250 nan 0.000 0.521 207 C N 2.693 121.824 119.300 -0.283 0.000 2.478 207 C HA 0.239 4.699 4.460 -0.000 0.000 0.471 207 C C 0.244 175.190 174.990 -0.073 0.000 1.146 207 C CA -0.790 58.187 59.018 -0.068 0.000 1.532 207 C CB -1.660 26.157 27.740 0.127 0.000 1.622 207 C HN 0.476 nan 8.230 nan 0.000 0.568 208 H N -2.796 116.151 119.070 -0.205 0.000 2.649 208 H HA 0.259 4.815 4.556 -0.000 0.000 0.258 208 H C -0.292 174.968 175.328 -0.112 0.000 1.165 208 H CA -0.793 55.197 56.048 -0.097 0.000 1.006 208 H CB -1.567 28.178 29.762 -0.029 0.000 1.743 208 H HN 0.553 nan 8.280 nan 0.000 0.609 209 H N 1.142 120.454 119.070 0.404 0.000 2.878 209 H HA 0.361 4.917 4.556 -0.000 0.000 0.290 209 H C -0.052 175.399 175.328 0.205 0.000 1.065 209 H CA -0.229 55.977 56.048 0.264 0.000 1.477 209 H CB 0.898 30.795 29.762 0.225 0.000 1.484 209 H HN 0.186 nan 8.280 nan 0.000 0.504 210 L N 3.348 124.726 121.223 0.258 0.000 2.343 210 L HA 0.324 4.664 4.340 -0.000 0.000 0.275 210 L C -0.102 176.874 176.870 0.175 0.000 1.056 210 L CA -1.128 53.834 54.840 0.204 0.000 0.804 210 L CB 1.400 43.575 42.059 0.193 0.000 1.203 210 L HN 0.375 nan 8.230 nan 0.000 0.440 211 V N 1.064 121.072 119.914 0.155 0.000 2.530 211 V HA 0.169 4.289 4.120 -0.000 0.000 0.282 211 V C 0.205 176.378 176.094 0.130 0.000 1.048 211 V CA -0.186 62.195 62.300 0.134 0.000 0.997 211 V CB 1.372 33.271 31.823 0.127 0.000 0.987 211 V HN 0.767 nan 8.190 nan 0.000 0.477 212 T N 6.523 121.147 114.554 0.115 0.000 2.929 212 T HA 0.446 4.796 4.350 -0.000 0.000 0.331 212 T C -0.300 174.472 174.700 0.120 0.000 1.120 212 T CA -0.433 61.732 62.100 0.110 0.000 0.973 212 T CB 0.126 69.047 68.868 0.088 0.000 1.036 212 T HN 0.644 nan 8.240 nan 0.000 0.502 213 K N 2.337 122.830 120.400 0.154 0.000 2.525 213 K HA 0.392 4.712 4.320 -0.000 0.000 0.254 213 K C -0.849 175.932 176.600 0.301 0.000 0.934 213 K CA -1.015 55.390 56.287 0.197 0.000 0.802 213 K CB 1.354 33.963 32.500 0.182 0.000 1.295 213 K HN 0.310 nan 8.250 nan 0.000 0.433 214 F N 2.212 122.242 119.950 0.132 0.000 2.866 214 F HA -0.259 4.268 4.527 -0.000 0.000 0.254 214 F C -0.776 175.181 175.800 0.261 0.000 1.009 214 F CA 1.128 59.243 58.000 0.192 0.000 0.907 214 F CB -0.728 38.379 39.000 0.179 0.000 0.859 214 F HN 0.697 nan 8.300 nan 0.000 0.842 215 D N 2.626 123.069 120.400 0.071 0.000 2.225 215 D HA 0.359 4.999 4.640 -0.000 0.000 0.248 215 D C -1.557 174.606 176.300 -0.228 0.000 1.096 215 D CA -1.917 52.051 54.000 -0.053 0.000 0.863 215 D CB 1.371 42.177 40.800 0.009 0.000 1.156 215 D HN -0.002 nan 8.370 nan 0.000 0.450 216 P HA -0.023 nan 4.420 nan 0.000 0.225 216 P C -0.122 177.089 177.300 -0.149 0.000 1.148 216 P CA 0.893 63.640 63.100 -0.588 0.000 0.779 216 P CB 0.366 31.692 31.700 -0.624 0.000 0.780 217 D N -1.576 118.777 120.400 -0.078 0.000 2.259 217 D HA 0.041 4.681 4.640 -0.000 0.000 0.216 217 D C 1.808 178.220 176.300 0.186 0.000 0.961 217 D CA 0.704 54.703 54.000 -0.002 0.000 0.878 217 D CB -0.269 40.510 40.800 -0.035 0.000 1.009 217 D HN 0.074 nan 8.370 nan 0.000 0.490 218 L N -0.044 121.250 121.223 0.118 0.000 2.168 218 L HA 0.084 4.424 4.340 -0.000 0.000 0.203 218 L C 0.598 177.509 176.870 0.068 0.000 1.078 218 L CA 0.475 55.376 54.840 0.101 0.000 0.780 218 L CB 0.117 42.210 42.059 0.057 0.000 0.939 218 L HN -0.012 nan 8.230 nan 0.000 0.451 219 D N 0.922 121.348 120.400 0.043 0.000 2.339 219 D HA 0.179 4.819 4.640 -0.000 0.000 0.241 219 D C 0.774 176.943 176.300 -0.218 0.000 1.183 219 D CA -0.341 53.635 54.000 -0.041 0.000 0.859 219 D CB 1.741 42.546 40.800 0.009 0.000 1.067 219 D HN 0.021 nan 8.370 nan 0.000 0.484 220 L N 1.412 122.312 121.223 -0.538 0.000 2.552 220 L HA 0.237 4.577 4.340 -0.000 0.000 0.227 220 L C 0.988 177.593 176.870 -0.443 0.000 1.146 220 L CA 0.914 55.102 54.840 -1.087 0.000 0.858 220 L CB -0.119 41.360 42.059 -0.966 0.000 0.969 220 L HN 0.089 nan 8.230 nan 0.000 0.451 221 D N -1.331 118.965 120.400 -0.173 0.000 2.339 221 D HA -0.026 4.614 4.640 -0.000 0.000 0.217 221 D C 0.385 176.720 176.300 0.059 0.000 1.050 221 D CA 0.242 54.234 54.000 -0.014 0.000 0.856 221 D CB -0.172 40.666 40.800 0.062 0.000 0.922 221 D HN 0.436 nan 8.370 nan 0.000 0.518 222 H N 1.586 120.556 119.070 -0.168 0.000 2.886 222 H HA 0.027 4.582 4.556 -0.000 0.000 0.329 222 H C -1.553 173.679 175.328 -0.161 0.000 1.044 222 H CA -1.034 54.779 56.048 -0.391 0.000 1.456 222 H CB 1.766 31.214 29.762 -0.523 0.000 1.464 222 H HN -0.168 nan 8.280 nan 0.000 0.573 223 P HA -0.070 nan 4.420 nan 0.000 0.218 223 P C 1.174 178.151 177.300 -0.539 0.000 1.148 223 P CA 1.542 64.481 63.100 -0.269 0.000 0.822 223 P CB 0.110 31.669 31.700 -0.235 0.000 0.784 224 G N -2.141 106.507 108.800 -0.254 0.000 3.042 224 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.212 224 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.212 224 G C 1.115 176.021 174.900 0.011 0.000 1.166 224 G CA -0.320 44.593 45.100 -0.311 0.000 0.767 224 G HN 0.116 nan 8.290 nan 0.000 0.546 225 F N 3.315 123.239 119.950 -0.044 0.000 2.063 225 F HA -0.248 4.279 4.527 0.000 0.000 0.298 225 F C 2.600 178.376 175.800 -0.039 0.000 1.109 225 F CA 2.240 60.202 58.000 -0.064 0.000 1.212 225 F CB 0.021 38.990 39.000 -0.051 0.000 0.973 225 F HN 0.205 nan 8.300 nan 0.000 0.480 226 S N -1.769 113.961 115.700 0.049 0.000 2.605 226 S HA 0.048 4.518 4.470 -0.000 0.000 0.217 226 S C 0.264 174.855 174.600 -0.015 0.000 0.958 226 S CA -0.070 58.130 58.200 -0.001 0.000 0.919 226 S CB -0.254 63.013 63.200 0.113 0.000 0.780 226 S HN 0.350 nan 8.310 nan 0.000 0.507 227 D N 1.652 122.051 120.400 -0.001 0.000 2.467 227 D HA 0.277 4.917 4.640 -0.000 0.000 0.220 227 D C 0.761 177.104 176.300 0.071 0.000 1.103 227 D CA -0.189 53.865 54.000 0.091 0.000 0.886 227 D CB 1.269 42.208 40.800 0.231 0.000 1.025 227 D HN -0.033 nan 8.370 nan 0.000 0.514 228 Q N 2.342 122.156 119.800 0.023 0.000 2.167 228 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 228 Q C 1.717 177.728 176.000 0.019 0.000 0.970 228 Q CA 0.897 56.694 55.803 -0.010 0.000 0.855 228 Q CB 0.059 28.782 28.738 -0.026 0.000 0.911 228 Q HN 0.417 nan 8.270 nan 0.000 0.438 229 V N -0.233 119.719 119.914 0.064 0.000 2.307 229 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 229 V C 1.861 178.010 176.094 0.091 0.000 1.045 229 V CA 1.912 64.253 62.300 0.068 0.000 1.024 229 V CB -0.751 31.122 31.823 0.082 0.000 0.651 229 V HN 0.393 nan 8.190 nan 0.000 0.449 230 Y N 1.213 121.551 120.300 0.063 0.000 2.128 230 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 230 Y C 2.733 178.647 175.900 0.024 0.000 1.154 230 Y CA 1.889 60.047 58.100 0.096 0.000 1.149 230 Y CB -0.234 38.374 38.460 0.246 0.000 0.976 230 Y HN 0.065 nan 8.280 nan 0.000 0.505 231 R N -0.284 120.215 120.500 -0.002 0.000 2.120 231 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 231 R C 2.439 178.647 176.300 -0.154 0.000 1.123 231 R CA 1.666 57.690 56.100 -0.128 0.000 0.975 231 R CB -0.283 29.952 30.300 -0.108 0.000 0.866 231 R HN 0.502 nan 8.270 nan 0.000 0.446 232 Q N -0.002 119.736 119.800 -0.103 0.000 2.083 232 Q HA -0.178 4.162 4.340 -0.000 0.000 0.198 232 Q C 2.086 178.022 176.000 -0.106 0.000 0.969 232 Q CA 1.307 57.059 55.803 -0.086 0.000 0.838 232 Q CB 0.097 28.805 28.738 -0.050 0.000 0.900 232 Q HN 0.038 nan 8.270 nan 0.000 0.436 233 R N 0.264 120.686 120.500 -0.129 0.000 2.081 233 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 233 R C 2.141 178.326 176.300 -0.192 0.000 1.131 233 R CA 1.421 57.438 56.100 -0.140 0.000 0.960 233 R CB -0.051 30.173 30.300 -0.127 0.000 0.856 233 R HN 0.090 nan 8.270 nan 0.000 0.436 234 R N 0.724 121.033 120.500 -0.318 0.000 2.081 234 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 234 R C 2.168 178.346 176.300 -0.203 0.000 1.131 234 R CA 1.766 57.662 56.100 -0.339 0.000 0.960 234 R CB -0.565 29.436 30.300 -0.497 0.000 0.856 234 R HN 0.356 nan 8.270 nan 0.000 0.436 235 K N 0.822 121.130 120.400 -0.152 0.000 2.032 235 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 235 K C 2.199 178.770 176.600 -0.048 0.000 1.048 235 K CA 1.258 57.500 56.287 -0.075 0.000 0.927 235 K CB -0.249 32.215 32.500 -0.060 0.000 0.712 235 K HN 0.033 nan 8.250 nan 0.000 0.441 236 L N 1.318 122.502 121.223 -0.064 0.000 1.994 236 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 236 L C 2.162 179.000 176.870 -0.054 0.000 1.071 236 L CA 1.574 56.384 54.840 -0.049 0.000 0.745 236 L CB -0.200 41.824 42.059 -0.059 0.000 0.892 236 L HN 0.251 nan 8.230 nan 0.000 0.431 237 I N -0.534 119.993 120.570 -0.072 0.000 2.315 237 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 237 I C 2.580 178.644 176.117 -0.089 0.000 1.117 237 I CA 1.008 62.272 61.300 -0.060 0.000 1.404 237 I CB -0.580 37.414 38.000 -0.009 0.000 1.071 237 I HN 0.357 nan 8.210 nan 0.000 0.419 238 A N 0.327 123.070 122.820 -0.129 0.000 1.933 238 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 238 A C 2.230 179.606 177.584 -0.346 0.000 1.175 238 A CA 1.383 53.244 52.037 -0.294 0.000 0.628 238 A CB -0.355 18.523 19.000 -0.204 0.000 0.814 238 A HN 0.302 nan 8.150 nan 0.000 0.444 239 E N 0.059 120.242 120.200 -0.029 0.000 2.153 239 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 239 E C 1.933 178.572 176.600 0.066 0.000 0.988 239 E CA 0.864 57.343 56.400 0.131 0.000 0.811 239 E CB -0.395 29.367 29.700 0.105 0.000 0.746 239 E HN 0.746 nan 8.360 nan 0.000 0.466 240 I N 0.983 121.549 120.570 -0.007 0.000 2.163 240 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 240 I C 2.456 178.586 176.117 0.021 0.000 1.085 240 I CA 1.246 62.551 61.300 0.008 0.000 1.347 240 I CB -0.352 37.634 38.000 -0.023 0.000 1.044 240 I HN 0.010 nan 8.210 nan 0.000 0.408 241 A N 0.637 123.403 122.820 -0.090 0.000 1.898 241 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 241 A C 2.022 179.599 177.584 -0.011 0.000 1.181 241 A CA 1.427 53.392 52.037 -0.121 0.000 0.620 241 A CB -0.828 17.996 19.000 -0.294 0.000 0.819 241 A HN 0.321 nan 8.150 nan 0.000 0.442 242 F N 0.089 120.083 119.950 0.072 0.000 2.234 242 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 242 F C 2.584 178.429 175.800 0.075 0.000 1.087 242 F CA 1.306 59.341 58.000 0.058 0.000 1.340 242 F CB -0.679 38.329 39.000 0.013 0.000 1.031 242 F HN 0.301 nan 8.300 nan 0.000 0.500 243 Q N -1.422 118.524 119.800 0.244 0.000 2.297 243 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 243 Q C 0.160 176.247 176.000 0.145 0.000 0.962 243 Q CA 0.264 56.162 55.803 0.159 0.000 0.879 243 Q CB -0.205 28.602 28.738 0.114 0.000 0.947 243 Q HN 0.381 nan 8.270 nan 0.000 0.462 244 Y N 1.930 122.270 120.300 0.068 0.000 2.620 244 Y HA -0.022 4.528 4.550 -0.000 0.000 0.330 244 Y C -0.261 175.678 175.900 0.065 0.000 1.186 244 Y CA 0.294 58.425 58.100 0.051 0.000 1.467 244 Y CB 0.375 38.859 38.460 0.039 0.000 1.262 244 Y HN -0.145 nan 8.280 nan 0.000 0.550 245 R N 4.319 124.483 120.500 -0.561 0.000 2.621 245 R HA 0.141 4.481 4.340 -0.000 0.000 0.292 245 R C -1.158 174.789 176.300 -0.588 0.000 0.969 245 R CA -1.324 54.565 56.100 -0.352 0.000 0.887 245 R CB 0.930 31.121 30.300 -0.180 0.000 1.180 245 R HN 0.863 nan 8.270 nan 0.000 0.450 246 H N 0.263 119.178 119.070 -0.259 0.000 3.115 246 H HA 0.081 4.637 4.556 -0.000 0.000 0.324 246 H C 1.333 176.562 175.328 -0.166 0.000 1.007 246 H CA 2.589 58.558 56.048 -0.131 0.000 1.385 246 H CB 0.332 30.079 29.762 -0.024 0.000 1.351 246 H HN 0.900 nan 8.280 nan 0.000 0.592 247 G N 3.660 111.943 108.800 -0.862 0.000 2.279 247 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.223 247 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.223 247 G C -0.042 174.675 174.900 -0.305 0.000 1.015 247 G CA 0.067 44.841 45.100 -0.544 0.000 0.621 247 G HN 0.723 nan 8.290 nan 0.000 0.506 248 D N 3.244 123.415 120.400 -0.382 0.000 2.399 248 D HA 0.461 5.101 4.640 -0.000 0.000 0.241 248 D C -1.639 174.660 176.300 -0.002 0.000 1.133 248 D CA -0.571 53.278 54.000 -0.251 0.000 0.890 248 D CB 0.923 41.449 40.800 -0.458 0.000 1.201 248 D HN 0.284 nan 8.370 nan 0.000 0.432 249 P HA 0.171 nan 4.420 nan 0.000 0.275 249 P C -0.039 177.392 177.300 0.219 0.000 1.228 249 P CA -0.316 62.852 63.100 0.114 0.000 0.786 249 P CB 0.585 32.320 31.700 0.058 0.000 0.927 250 I N 4.114 124.797 120.570 0.188 0.000 2.587 250 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 250 I C -1.744 174.421 176.117 0.079 0.000 1.134 250 I CA -1.713 59.659 61.300 0.119 0.000 1.410 250 I CB -0.333 37.669 38.000 0.003 0.000 1.392 250 I HN 0.188 nan 8.210 nan 0.000 0.545 251 P HA 0.134 nan 4.420 nan 0.000 0.269 251 P C -0.726 176.573 177.300 -0.002 0.000 1.209 251 P CA -0.181 62.941 63.100 0.037 0.000 0.776 251 P CB 0.461 32.184 31.700 0.037 0.000 0.876 252 R N 1.109 121.599 120.500 -0.017 0.000 2.404 252 R HA 0.496 4.836 4.340 -0.000 0.000 0.291 252 R C -0.760 175.476 176.300 -0.106 0.000 1.025 252 R CA -0.909 55.166 56.100 -0.042 0.000 0.991 252 R CB 0.899 31.183 30.300 -0.027 0.000 1.053 252 R HN 0.242 nan 8.270 nan 0.000 0.479 253 V N 2.326 122.124 119.914 -0.193 0.000 2.384 253 V HA 0.119 4.239 4.120 -0.000 0.000 0.287 253 V C -0.165 175.646 176.094 -0.473 0.000 1.020 253 V CA -0.708 61.350 62.300 -0.404 0.000 0.850 253 V CB 1.545 32.981 31.823 -0.645 0.000 0.987 253 V HN 0.679 nan 8.190 nan 0.000 0.436 254 E N 4.135 124.140 120.200 -0.325 0.000 2.044 254 E HA 0.316 4.666 4.350 -0.000 0.000 0.282 254 E C -1.212 175.245 176.600 -0.237 0.000 1.031 254 E CA -0.218 56.062 56.400 -0.199 0.000 0.824 254 E CB 0.327 29.968 29.700 -0.098 0.000 1.076 254 E HN 0.528 nan 8.360 nan 0.000 0.395 255 Y N 2.488 122.755 120.300 -0.055 0.000 2.346 255 Y HA 0.129 4.679 4.550 -0.000 0.000 0.330 255 Y C 1.371 177.254 175.900 -0.029 0.000 1.178 255 Y CA -0.250 57.824 58.100 -0.044 0.000 1.331 255 Y CB 0.855 39.269 38.460 -0.077 0.000 1.253 255 Y HN 0.484 nan 8.280 nan 0.000 0.529 256 T N -1.121 113.519 114.554 0.144 0.000 2.813 256 T HA 0.350 4.699 4.350 -0.000 0.000 0.297 256 T C 1.307 176.058 174.700 0.085 0.000 1.036 256 T CA -0.314 61.838 62.100 0.086 0.000 1.044 256 T CB 1.175 70.088 68.868 0.074 0.000 0.993 256 T HN 0.783 nan 8.240 nan 0.000 0.535 257 A N 0.258 123.111 122.820 0.055 0.000 1.940 257 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 257 A C 2.315 179.930 177.584 0.051 0.000 1.176 257 A CA 1.938 54.001 52.037 0.045 0.000 0.631 257 A CB -1.160 17.858 19.000 0.031 0.000 0.814 257 A HN 1.052 nan 8.150 nan 0.000 0.446 258 E N -0.129 120.103 120.200 0.054 0.000 2.077 258 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 258 E C 1.880 178.524 176.600 0.073 0.000 0.989 258 E CA 1.423 57.853 56.400 0.050 0.000 0.800 258 E CB -0.152 29.573 29.700 0.042 0.000 0.746 258 E HN 0.755 nan 8.360 nan 0.000 0.452 259 E N 0.192 120.457 120.200 0.108 0.000 2.077 259 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 259 E C 2.172 178.834 176.600 0.103 0.000 0.989 259 E CA 1.189 57.674 56.400 0.140 0.000 0.800 259 E CB -0.052 29.783 29.700 0.225 0.000 0.746 259 E HN 0.392 nan 8.360 nan 0.000 0.452 260 I N 0.921 121.535 120.570 0.074 0.000 2.394 260 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 260 I C 2.463 178.653 176.117 0.121 0.000 1.136 260 I CA 0.717 62.051 61.300 0.057 0.000 1.425 260 I CB -0.209 37.798 38.000 0.013 0.000 1.079 260 I HN 0.075 nan 8.210 nan 0.000 0.425 261 A N 0.541 123.413 122.820 0.086 0.000 1.930 261 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 261 A C 2.388 180.017 177.584 0.076 0.000 1.175 261 A CA 2.243 54.322 52.037 0.070 0.000 0.627 261 A CB -0.993 18.033 19.000 0.043 0.000 0.815 261 A HN 0.369 nan 8.150 nan 0.000 0.443 262 T N -0.973 113.636 114.554 0.091 0.000 2.708 262 T HA -0.195 4.155 4.350 -0.000 0.000 0.266 262 T C 1.653 176.425 174.700 0.120 0.000 1.037 262 T CA 1.173 63.326 62.100 0.089 0.000 1.146 262 T CB -0.422 68.507 68.868 0.102 0.000 0.865 262 T HN 0.720 nan 8.240 nan 0.000 0.435 263 W N 2.722 124.007 121.300 -0.025 0.000 2.317 263 W HA -0.184 4.476 4.660 -0.000 0.000 0.318 263 W C 2.171 178.700 176.519 0.016 0.000 1.227 263 W CA 1.621 58.945 57.345 -0.035 0.000 1.269 263 W CB -0.421 28.959 29.460 -0.132 0.000 1.155 263 W HN 0.219 nan 8.180 nan 0.000 0.484 264 K N 0.442 120.898 120.400 0.094 0.000 2.044 264 K HA -0.303 4.017 4.320 -0.000 0.000 0.210 264 K C 2.041 178.621 176.600 -0.033 0.000 1.049 264 K CA 2.245 58.543 56.287 0.018 0.000 0.927 264 K CB -0.381 32.163 32.500 0.073 0.000 0.713 264 K HN -0.014 nan 8.250 nan 0.000 0.443 265 E N 0.266 120.448 120.200 -0.030 0.000 2.038 265 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 265 E C 1.788 178.326 176.600 -0.102 0.000 1.000 265 E CA 1.787 58.153 56.400 -0.056 0.000 0.803 265 E CB -0.170 29.507 29.700 -0.038 0.000 0.750 265 E HN 0.160 nan 8.360 nan 0.000 0.448 266 V N 0.269 120.108 119.914 -0.124 0.000 2.261 266 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 266 V C 2.175 178.126 176.094 -0.237 0.000 1.047 266 V CA 2.132 64.335 62.300 -0.162 0.000 1.015 266 V CB -0.906 30.830 31.823 -0.145 0.000 0.642 266 V HN 0.368 nan 8.190 nan 0.000 0.446 267 Y N 1.627 121.627 120.300 -0.501 0.000 2.053 267 Y HA -0.322 4.228 4.550 -0.000 0.000 0.277 267 Y C 2.775 178.512 175.900 -0.272 0.000 1.159 267 Y CA 2.618 60.423 58.100 -0.493 0.000 1.125 267 Y CB -0.703 37.321 38.460 -0.728 0.000 0.969 267 Y HN 0.220 nan 8.280 nan 0.000 0.492 268 T N -0.528 114.023 114.554 -0.004 0.000 2.652 268 T HA -0.258 4.091 4.350 -0.000 0.000 0.267 268 T C 1.867 176.474 174.700 -0.156 0.000 1.039 268 T CA 2.748 64.829 62.100 -0.031 0.000 1.153 268 T CB -0.973 67.899 68.868 0.007 0.000 0.863 268 T HN 0.694 nan 8.240 nan 0.000 0.428 269 T N 1.416 115.868 114.554 -0.171 0.000 2.708 269 T HA -0.016 4.333 4.350 -0.000 0.000 0.266 269 T C 2.063 176.698 174.700 -0.107 0.000 1.037 269 T CA 1.012 63.010 62.100 -0.170 0.000 1.146 269 T CB -0.807 67.890 68.868 -0.286 0.000 0.865 269 T HN 0.244 nan 8.240 nan 0.000 0.435 270 L N 0.608 121.661 121.223 -0.285 0.000 2.093 270 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 270 L C 3.084 179.238 176.870 -1.193 0.000 1.085 270 L CA 1.327 55.799 54.840 -0.614 0.000 0.755 270 L CB -0.449 41.233 42.059 -0.628 0.000 0.904 270 L HN 0.252 nan 8.230 nan 0.000 0.435 271 K N 0.018 119.823 120.400 -0.992 0.000 2.152 271 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 271 K C 1.984 178.304 176.600 -0.467 0.000 1.048 271 K CA 1.340 57.119 56.287 -0.846 0.000 0.933 271 K CB -0.251 31.939 32.500 -0.517 0.000 0.721 271 K HN 0.394 nan 8.250 nan 0.000 0.447 272 G N 0.714 109.322 108.800 -0.320 0.000 2.422 272 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.218 272 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.218 272 G C 1.288 176.095 174.900 -0.156 0.000 1.140 272 G CA 0.311 45.314 45.100 -0.161 0.000 0.775 272 G HN 0.185 nan 8.290 nan 0.000 0.545 273 L N -0.619 120.442 121.223 -0.271 0.000 2.341 273 L HA 0.261 4.601 4.340 -0.000 0.000 0.214 273 L C 2.364 179.172 176.870 -0.104 0.000 1.115 273 L CA 0.480 55.148 54.840 -0.288 0.000 0.820 273 L CB -0.404 41.320 42.059 -0.558 0.000 0.944 273 L HN 0.177 nan 8.230 nan 0.000 0.452 274 Y N -0.384 119.790 120.300 -0.212 0.000 2.181 274 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 274 Y C 2.567 178.398 175.900 -0.114 0.000 1.146 274 Y CA 0.575 58.550 58.100 -0.208 0.000 1.164 274 Y CB -1.455 36.824 38.460 -0.302 0.000 0.982 274 Y HN 0.210 nan 8.280 nan 0.000 0.515 275 A N -0.069 122.793 122.820 0.069 0.000 1.917 275 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 275 A C 2.333 179.921 177.584 0.007 0.000 1.182 275 A CA 3.006 55.059 52.037 0.027 0.000 0.633 275 A CB -1.224 17.781 19.000 0.008 0.000 0.819 275 A HN 0.538 nan 8.150 nan 0.000 0.448 276 T N -4.740 109.831 114.554 0.029 0.000 3.031 276 T HA 0.073 4.423 4.350 -0.000 0.000 0.254 276 T C 1.570 176.179 174.700 -0.151 0.000 1.060 276 T CA 1.423 63.498 62.100 -0.042 0.000 1.135 276 T CB -0.288 68.573 68.868 -0.010 0.000 0.896 276 T HN 0.576 nan 8.240 nan 0.000 0.472 277 H N 1.271 120.274 119.070 -0.111 0.000 2.788 277 H HA 0.697 5.253 4.556 -0.000 0.000 0.262 277 H C 1.173 176.404 175.328 -0.162 0.000 0.968 277 H CA -0.018 55.942 56.048 -0.146 0.000 1.218 277 H CB 0.059 29.712 29.762 -0.183 0.000 1.443 277 H HN 0.536 nan 8.280 nan 0.000 0.478 278 A N 1.165 123.962 122.820 -0.039 0.000 2.371 278 A HA 0.370 4.690 4.320 -0.000 0.000 0.257 278 A C 0.643 178.159 177.584 -0.114 0.000 1.089 278 A CA -0.281 51.647 52.037 -0.182 0.000 0.794 278 A CB -0.147 18.664 19.000 -0.315 0.000 1.029 278 A HN 0.611 nan 8.150 nan 0.000 0.488 279 C N 1.272 120.508 119.300 -0.107 0.000 2.656 279 C HA 0.601 5.061 4.460 -0.000 0.000 0.391 279 C C 1.811 176.790 174.990 -0.018 0.000 1.300 279 C CA -0.088 58.906 59.018 -0.039 0.000 2.302 279 C CB -0.184 27.573 27.740 0.028 0.000 2.655 279 C HN 1.116 nan 8.230 nan 0.000 0.656 280 G N 0.853 109.646 108.800 -0.012 0.000 2.469 280 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 280 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 280 G C 1.267 176.158 174.900 -0.015 0.000 1.150 280 G CA 1.346 46.439 45.100 -0.011 0.000 0.763 280 G HN 0.907 nan 8.290 nan 0.000 0.561 281 E N -0.755 119.437 120.200 -0.013 0.000 2.150 281 E HA -0.053 4.297 4.350 -0.000 0.000 0.193 281 E C 2.012 178.551 176.600 -0.102 0.000 0.985 281 E CA 1.164 57.524 56.400 -0.066 0.000 0.814 281 E CB -0.236 29.384 29.700 -0.133 0.000 0.752 281 E HN 0.762 nan 8.360 nan 0.000 0.466 282 H N -0.113 118.842 119.070 -0.192 0.000 2.343 282 H HA 0.062 4.618 4.556 -0.000 0.000 0.303 282 H C 1.767 176.989 175.328 -0.176 0.000 1.068 282 H CA 1.229 57.131 56.048 -0.244 0.000 1.359 282 H CB -0.044 29.501 29.762 -0.361 0.000 1.402 282 H HN 0.061 nan 8.280 nan 0.000 0.515 283 L N 0.328 121.493 121.223 -0.097 0.000 2.046 283 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 283 L C 2.646 179.488 176.870 -0.047 0.000 1.077 283 L CA 1.827 56.623 54.840 -0.074 0.000 0.747 283 L CB -0.434 41.615 42.059 -0.016 0.000 0.896 283 L HN 0.486 nan 8.230 nan 0.000 0.432 284 E N 0.261 120.434 120.200 -0.047 0.000 2.072 284 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 284 E C 2.213 178.803 176.600 -0.017 0.000 0.985 284 E CA 1.195 57.584 56.400 -0.018 0.000 0.801 284 E CB 0.028 29.719 29.700 -0.014 0.000 0.750 284 E HN 0.467 nan 8.360 nan 0.000 0.452 285 A N 0.400 123.180 122.820 -0.066 0.000 1.897 285 A HA -0.122 4.197 4.320 -0.000 0.000 0.215 285 A C 1.949 179.420 177.584 -0.188 0.000 1.181 285 A CA 0.851 52.852 52.037 -0.060 0.000 0.620 285 A CB -0.815 18.125 19.000 -0.101 0.000 0.821 285 A HN 0.439 nan 8.150 nan 0.000 0.443 286 F N 1.015 120.710 119.950 -0.424 0.000 2.126 286 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 286 F C 2.582 178.228 175.800 -0.258 0.000 1.096 286 F CA 1.356 59.096 58.000 -0.433 0.000 1.255 286 F CB -0.295 38.422 39.000 -0.472 0.000 0.997 286 F HN 0.254 nan 8.300 nan 0.000 0.479 287 A N -0.077 122.738 122.820 -0.010 0.000 1.933 287 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 287 A C 2.242 179.753 177.584 -0.121 0.000 1.175 287 A CA 1.671 53.693 52.037 -0.025 0.000 0.628 287 A CB -1.023 17.991 19.000 0.022 0.000 0.814 287 A HN 0.478 nan 8.150 nan 0.000 0.444 288 L N -1.046 120.131 121.223 -0.077 0.000 2.179 288 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 288 L C 2.413 179.200 176.870 -0.138 0.000 1.096 288 L CA 0.595 55.475 54.840 0.066 0.000 0.779 288 L CB -0.351 41.953 42.059 0.408 0.000 0.922 288 L HN 0.344 nan 8.230 nan 0.000 0.443 289 L N -0.630 120.244 121.223 -0.582 0.000 2.109 289 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 289 L C 2.479 179.020 176.870 -0.549 0.000 1.086 289 L CA 1.130 55.385 54.840 -0.976 0.000 0.760 289 L CB -0.401 40.641 42.059 -1.696 0.000 0.910 289 L HN 0.223 nan 8.230 nan 0.000 0.437 290 E N 0.208 120.144 120.200 -0.440 0.000 2.085 290 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 290 E C 2.214 178.709 176.600 -0.175 0.000 0.994 290 E CA 1.501 57.789 56.400 -0.188 0.000 0.801 290 E CB -0.041 29.592 29.700 -0.111 0.000 0.743 290 E HN 0.512 nan 8.360 nan 0.000 0.453 291 R N -0.683 119.633 120.500 -0.306 0.000 2.223 291 R HA 0.030 4.370 4.340 -0.000 0.000 0.198 291 R C 1.123 177.101 176.300 -0.535 0.000 0.984 291 R CA 0.796 56.619 56.100 -0.462 0.000 1.018 291 R CB 0.163 30.071 30.300 -0.653 0.000 0.945 291 R HN 0.088 nan 8.270 nan 0.000 0.479 292 F N -0.099 119.832 119.950 -0.030 0.000 2.778 292 F HA 0.378 4.905 4.527 -0.000 0.000 0.314 292 F C 1.259 177.060 175.800 0.002 0.000 1.073 292 F CA -0.229 57.791 58.000 0.033 0.000 1.218 292 F CB 0.859 39.965 39.000 0.177 0.000 1.037 292 F HN -0.120 nan 8.300 nan 0.000 0.594 293 S N -0.504 115.217 115.700 0.036 0.000 2.568 293 S HA 0.394 4.864 4.470 -0.000 0.000 0.232 293 S C 1.409 176.068 174.600 0.099 0.000 0.975 293 S CA 0.350 58.577 58.200 0.044 0.000 0.949 293 S CB 0.176 63.319 63.200 -0.096 0.000 0.829 293 S HN 0.503 nan 8.310 nan 0.000 0.479 294 G N 1.387 110.222 108.800 0.059 0.000 2.198 294 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 294 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 294 G C -0.351 174.559 174.900 0.017 0.000 1.042 294 G CA -0.345 44.764 45.100 0.015 0.000 0.791 294 G HN 0.490 nan 8.290 nan 0.000 0.502 295 Y N 1.176 121.392 120.300 -0.140 0.000 2.486 295 Y HA 0.537 5.087 4.550 -0.000 0.000 0.348 295 Y C 1.254 177.109 175.900 -0.075 0.000 1.000 295 Y CA -0.058 58.000 58.100 -0.070 0.000 1.253 295 Y CB 0.540 38.907 38.460 -0.156 0.000 1.140 295 Y HN 0.617 nan 8.280 nan 0.000 0.526 296 R N 1.102 121.536 120.500 -0.110 0.000 2.663 296 R HA 0.297 4.637 4.340 -0.000 0.000 0.267 296 R C 0.325 176.358 176.300 -0.446 0.000 1.038 296 R CA -0.943 55.016 56.100 -0.235 0.000 0.886 296 R CB 0.931 31.183 30.300 -0.081 0.000 1.249 296 R HN 0.540 nan 8.270 nan 0.000 0.463 297 E N 0.737 120.676 120.200 -0.436 0.000 2.160 297 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 297 E C -0.022 176.585 176.600 0.010 0.000 0.991 297 E CA 1.441 57.690 56.400 -0.252 0.000 0.810 297 E CB -0.104 29.590 29.700 -0.011 0.000 0.742 297 E HN 0.570 nan 8.360 nan 0.000 0.466 298 D N 0.476 120.862 120.400 -0.024 0.000 2.358 298 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 298 D C -0.528 175.729 176.300 -0.072 0.000 1.123 298 D CA 0.150 54.142 54.000 -0.012 0.000 0.833 298 D CB -0.015 40.775 40.800 -0.016 0.000 0.946 298 D HN 0.094 nan 8.370 nan 0.000 0.505 299 N N 0.264 118.865 118.700 -0.163 0.000 2.406 299 N HA 0.224 4.964 4.740 -0.000 0.000 0.283 299 N C -1.514 173.523 175.510 -0.788 0.000 1.074 299 N CA -0.463 52.390 53.050 -0.328 0.000 0.916 299 N CB 1.821 40.175 38.487 -0.221 0.000 1.639 299 N HN -0.205 nan 8.380 nan 0.000 0.485 300 I N 3.557 123.556 120.570 -0.953 0.000 2.352 300 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 300 I C -1.865 173.708 176.117 -0.907 0.000 1.036 300 I CA -1.787 58.613 61.300 -1.500 0.000 1.336 300 I CB 1.075 38.158 38.000 -1.527 0.000 1.407 300 I HN 0.401 nan 8.210 nan 0.000 0.497 301 P HA 0.071 nan 4.420 nan 0.000 0.272 301 P C -1.005 176.145 177.300 -0.250 0.000 1.223 301 P CA -0.404 62.414 63.100 -0.469 0.000 0.784 301 P CB 0.455 31.844 31.700 -0.519 0.000 0.923 302 Q N 1.587 121.336 119.800 -0.085 0.000 2.243 302 Q HA 0.223 4.563 4.340 -0.000 0.000 0.252 302 Q C 1.316 177.333 176.000 0.030 0.000 0.909 302 Q CA -0.458 55.347 55.803 0.004 0.000 0.922 302 Q CB 1.180 29.929 28.738 0.018 0.000 1.215 302 Q HN 0.457 nan 8.270 nan 0.000 0.427 303 L N 1.057 122.308 121.223 0.046 0.000 2.127 303 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 303 L C 1.966 178.884 176.870 0.080 0.000 1.089 303 L CA 1.262 56.142 54.840 0.067 0.000 0.757 303 L CB -0.199 41.886 42.059 0.043 0.000 0.899 303 L HN 0.639 nan 8.230 nan 0.000 0.434 304 E N 0.711 120.950 120.200 0.065 0.000 2.077 304 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 304 E C 1.724 178.381 176.600 0.094 0.000 0.989 304 E CA 1.476 57.922 56.400 0.076 0.000 0.800 304 E CB -0.032 29.704 29.700 0.061 0.000 0.746 304 E HN 0.365 nan 8.360 nan 0.000 0.452 305 D N -0.579 119.874 120.400 0.089 0.000 2.117 305 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 305 D C 2.013 178.406 176.300 0.155 0.000 0.982 305 D CA 1.268 55.333 54.000 0.109 0.000 0.828 305 D CB -0.179 40.672 40.800 0.085 0.000 0.967 305 D HN 0.142 nan 8.370 nan 0.000 0.464 306 V N 0.655 120.662 119.914 0.155 0.000 2.358 306 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 306 V C 2.593 178.834 176.094 0.245 0.000 1.047 306 V CA 1.649 64.067 62.300 0.196 0.000 1.035 306 V CB -0.548 31.395 31.823 0.200 0.000 0.658 306 V HN 0.168 nan 8.190 nan 0.000 0.452 307 S N -0.354 115.466 115.700 0.200 0.000 2.382 307 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 307 S C 2.193 176.903 174.600 0.184 0.000 1.027 307 S CA 1.527 59.846 58.200 0.198 0.000 0.991 307 S CB -0.224 63.072 63.200 0.160 0.000 0.823 307 S HN 0.555 nan 8.310 nan 0.000 0.469 308 R N -0.791 119.807 120.500 0.164 0.000 2.092 308 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 308 R C 2.087 178.469 176.300 0.137 0.000 1.119 308 R CA 1.534 57.711 56.100 0.128 0.000 0.970 308 R CB -0.500 29.864 30.300 0.106 0.000 0.864 308 R HN 0.537 nan 8.270 nan 0.000 0.440 309 F N 1.567 121.544 119.950 0.045 0.000 2.051 309 F HA -0.170 4.357 4.527 -0.000 0.000 0.296 309 F C 1.966 177.782 175.800 0.028 0.000 1.122 309 F CA 1.475 59.488 58.000 0.022 0.000 1.201 309 F CB -0.249 38.773 39.000 0.036 0.000 0.978 309 F HN -0.124 nan 8.300 nan 0.000 0.472 310 L N 0.166 121.553 121.223 0.273 0.000 2.079 310 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 310 L C 2.632 179.560 176.870 0.097 0.000 1.081 310 L CA 1.245 56.199 54.840 0.189 0.000 0.752 310 L CB -0.788 41.447 42.059 0.292 0.000 0.896 310 L HN 0.126 nan 8.230 nan 0.000 0.433 311 K N 0.647 121.105 120.400 0.097 0.000 2.009 311 K HA -0.205 4.114 4.320 -0.000 0.000 0.210 311 K C 1.906 178.502 176.600 -0.007 0.000 1.049 311 K CA 1.618 57.944 56.287 0.065 0.000 0.929 311 K CB -0.178 32.363 32.500 0.069 0.000 0.714 311 K HN 0.372 nan 8.250 nan 0.000 0.440 312 E N -0.328 119.828 120.200 -0.073 0.000 2.153 312 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 312 E C 2.200 178.698 176.600 -0.171 0.000 0.988 312 E CA 1.010 57.331 56.400 -0.131 0.000 0.811 312 E CB 0.106 29.690 29.700 -0.193 0.000 0.746 312 E HN 0.104 nan 8.360 nan 0.000 0.466 313 R N -0.624 119.742 120.500 -0.223 0.000 2.064 313 R HA -0.005 4.334 4.340 -0.000 0.000 0.221 313 R C 2.061 178.311 176.300 -0.084 0.000 1.136 313 R CA 1.844 57.813 56.100 -0.219 0.000 0.980 313 R CB 0.140 30.225 30.300 -0.358 0.000 0.876 313 R HN 0.174 nan 8.270 nan 0.000 0.437 314 T N -5.336 109.214 114.554 -0.006 0.000 3.087 314 T HA 0.314 4.664 4.350 -0.000 0.000 0.283 314 T C 1.100 175.873 174.700 0.122 0.000 0.956 314 T CA 0.169 62.314 62.100 0.075 0.000 0.894 314 T CB 1.260 70.210 68.868 0.136 0.000 1.160 314 T HN 0.342 nan 8.240 nan 0.000 0.532 315 G N 1.107 109.961 108.800 0.091 0.000 2.179 315 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 315 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 315 G C -0.114 174.825 174.900 0.066 0.000 0.977 315 G CA -0.222 44.920 45.100 0.069 0.000 0.641 315 G HN 0.541 nan 8.290 nan 0.000 0.533 316 F N 1.775 121.754 119.950 0.048 0.000 2.459 316 F HA 0.551 5.078 4.527 -0.000 0.000 0.346 316 F C 1.045 176.913 175.800 0.114 0.000 1.128 316 F CA 0.846 58.894 58.000 0.079 0.000 1.268 316 F CB 0.926 39.976 39.000 0.083 0.000 1.161 316 F HN 0.481 nan 8.300 nan 0.000 0.583 317 Q N 2.761 122.711 119.800 0.251 0.000 2.456 317 Q HA 0.741 5.081 4.340 -0.000 0.000 0.283 317 Q C -1.912 174.255 176.000 0.279 0.000 1.084 317 Q CA -1.100 54.844 55.803 0.234 0.000 0.801 317 Q CB 2.367 31.206 28.738 0.168 0.000 1.434 317 Q HN 0.546 nan 8.270 nan 0.000 0.419 318 L N 0.526 121.887 121.223 0.230 0.000 2.332 318 L HA 0.723 5.063 4.340 -0.000 0.000 0.269 318 L C -0.119 176.786 176.870 0.059 0.000 1.016 318 L CA -1.053 53.902 54.840 0.192 0.000 0.809 318 L CB 1.641 43.816 42.059 0.193 0.000 1.280 318 L HN 0.593 nan 8.230 nan 0.000 0.447 319 R N 1.336 121.810 120.500 -0.043 0.000 2.533 319 R HA 0.388 4.728 4.340 -0.000 0.000 0.288 319 R C -2.703 173.417 176.300 -0.300 0.000 1.039 319 R CA -1.697 54.257 56.100 -0.243 0.000 0.909 319 R CB 2.750 33.002 30.300 -0.079 0.000 1.195 319 R HN 0.297 nan 8.270 nan 0.000 0.438 320 P HA 0.054 nan 4.420 nan 0.000 0.271 320 P C -0.885 176.306 177.300 -0.182 0.000 1.216 320 P CA -0.103 62.832 63.100 -0.275 0.000 0.771 320 P CB 1.318 32.848 31.700 -0.285 0.000 0.864 321 V N 2.849 122.694 119.914 -0.113 0.000 2.709 321 V HA 0.468 4.588 4.120 -0.000 0.000 0.308 321 V C 1.262 177.310 176.094 -0.077 0.000 1.062 321 V CA -0.319 61.938 62.300 -0.073 0.000 0.901 321 V CB 1.768 33.577 31.823 -0.024 0.000 1.003 321 V HN 0.621 nan 8.190 nan 0.000 0.425 322 A N 4.223 126.933 122.820 -0.184 0.000 1.933 322 A HA 0.429 4.749 4.320 -0.000 0.000 0.218 322 A C 1.162 178.760 177.584 0.023 0.000 1.175 322 A CA 1.808 53.693 52.037 -0.254 0.000 0.628 322 A CB -0.517 18.093 19.000 -0.650 0.000 0.814 322 A HN 1.671 nan 8.150 nan 0.000 0.444 323 G N -2.428 106.427 108.800 0.092 0.000 2.578 323 G HA2 0.435 4.395 3.960 -0.000 0.000 0.302 323 G HA3 0.435 4.395 3.960 -0.000 0.000 0.302 323 G C -1.357 173.633 174.900 0.149 0.000 1.243 323 G CA -0.284 44.932 45.100 0.192 0.000 0.843 323 G HN 0.518 nan 8.290 nan 0.000 0.486 324 L N 1.247 122.563 121.223 0.155 0.000 2.418 324 L HA 0.520 4.860 4.340 -0.000 0.000 0.274 324 L C 0.222 177.163 176.870 0.119 0.000 1.135 324 L CA -0.189 54.715 54.840 0.105 0.000 0.870 324 L CB 0.042 42.167 42.059 0.111 0.000 1.154 324 L HN 0.367 nan 8.230 nan 0.000 0.462 325 L N 4.056 125.351 121.223 0.120 0.000 2.418 325 L HA 0.327 4.667 4.340 -0.000 0.000 0.265 325 L C 0.842 177.821 176.870 0.182 0.000 1.143 325 L CA -0.510 54.443 54.840 0.188 0.000 0.809 325 L CB 1.180 43.396 42.059 0.261 0.000 1.124 325 L HN 0.854 nan 8.230 nan 0.000 0.456 326 S N 1.409 117.240 115.700 0.218 0.000 2.563 326 S HA 0.054 4.524 4.470 -0.000 0.000 0.284 326 S C 1.187 175.914 174.600 0.213 0.000 1.331 326 S CA -0.099 58.221 58.200 0.200 0.000 1.047 326 S CB 1.248 64.580 63.200 0.220 0.000 0.859 326 S HN 0.731 nan 8.310 nan 0.000 0.514 327 A N 3.294 126.219 122.820 0.175 0.000 1.927 327 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 327 A C 2.336 180.042 177.584 0.204 0.000 1.185 327 A CA 1.980 54.127 52.037 0.182 0.000 0.639 327 A CB -0.945 18.143 19.000 0.148 0.000 0.820 327 A HN 0.985 nan 8.150 nan 0.000 0.451 328 R N -0.607 120.005 120.500 0.187 0.000 2.070 328 R HA -0.175 4.165 4.340 -0.000 0.000 0.233 328 R C 1.558 177.979 176.300 0.202 0.000 1.137 328 R CA 1.970 58.178 56.100 0.180 0.000 0.945 328 R CB -0.354 30.056 30.300 0.183 0.000 0.845 328 R HN 0.473 nan 8.270 nan 0.000 0.430 329 D N -0.385 120.166 120.400 0.251 0.000 2.144 329 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 329 D C 1.515 177.933 176.300 0.196 0.000 0.978 329 D CA 0.903 55.052 54.000 0.248 0.000 0.833 329 D CB -0.246 40.729 40.800 0.292 0.000 0.961 329 D HN 0.198 nan 8.370 nan 0.000 0.470 330 F N 1.151 121.153 119.950 0.088 0.000 2.113 330 F HA -0.053 4.474 4.527 -0.000 0.000 0.297 330 F C 2.054 177.878 175.800 0.039 0.000 1.103 330 F CA 1.060 59.083 58.000 0.039 0.000 1.248 330 F CB -0.240 38.756 39.000 -0.006 0.000 0.999 330 F HN -0.132 nan 8.300 nan 0.000 0.475 331 L N -0.189 121.044 121.223 0.016 0.000 2.093 331 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 331 L C 2.756 179.600 176.870 -0.043 0.000 1.085 331 L CA 0.995 55.806 54.840 -0.048 0.000 0.755 331 L CB -1.197 40.892 42.059 0.049 0.000 0.904 331 L HN 0.234 nan 8.230 nan 0.000 0.435 332 A N -0.448 122.392 122.820 0.033 0.000 1.933 332 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 332 A C 2.506 180.187 177.584 0.161 0.000 1.175 332 A CA 2.102 54.198 52.037 0.099 0.000 0.628 332 A CB -0.480 18.613 19.000 0.155 0.000 0.814 332 A HN 0.390 nan 8.150 nan 0.000 0.444 333 S N -0.118 115.612 115.700 0.050 0.000 2.371 333 S HA -0.025 4.444 4.470 -0.000 0.000 0.224 333 S C 1.773 176.378 174.600 0.009 0.000 1.029 333 S CA 1.198 59.422 58.200 0.040 0.000 0.978 333 S CB -0.426 62.727 63.200 -0.079 0.000 0.833 333 S HN 0.518 nan 8.310 nan 0.000 0.466 334 L N 1.363 122.521 121.223 -0.110 0.000 2.127 334 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 334 L C 2.710 179.488 176.870 -0.153 0.000 1.089 334 L CA 1.052 55.858 54.840 -0.057 0.000 0.757 334 L CB -0.710 41.329 42.059 -0.034 0.000 0.899 334 L HN 0.333 nan 8.230 nan 0.000 0.434 335 A N -0.437 122.287 122.820 -0.160 0.000 2.076 335 A HA -0.169 4.150 4.320 -0.000 0.000 0.220 335 A C 1.664 178.839 177.584 -0.683 0.000 1.160 335 A CA 1.441 53.265 52.037 -0.354 0.000 0.653 335 A CB -0.565 18.247 19.000 -0.313 0.000 0.801 335 A HN 0.417 nan 8.150 nan 0.000 0.455 336 F N -1.425 118.314 119.950 -0.353 0.000 2.664 336 F HA 0.315 4.841 4.527 -0.000 0.000 0.303 336 F C 0.873 176.346 175.800 -0.545 0.000 1.092 336 F CA -0.137 57.661 58.000 -0.337 0.000 1.305 336 F CB 0.199 39.174 39.000 -0.042 0.000 1.054 336 F HN 0.076 nan 8.300 nan 0.000 0.565 337 R N 0.264 120.361 120.500 -0.672 0.000 3.423 337 R HA -0.127 4.213 4.340 -0.000 0.000 0.271 337 R C -1.169 174.580 176.300 -0.918 0.000 1.093 337 R CA 0.124 55.431 56.100 -1.322 0.000 0.730 337 R CB -2.261 27.357 30.300 -1.137 0.000 1.190 337 R HN 0.058 nan 8.270 nan 0.000 0.437 338 V N 1.372 121.107 119.914 -0.298 0.000 2.459 338 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 338 V C -0.223 176.017 176.094 0.242 0.000 1.029 338 V CA -0.613 61.707 62.300 0.033 0.000 0.874 338 V CB 1.671 33.524 31.823 0.051 0.000 0.985 338 V HN 0.195 nan 8.190 nan 0.000 0.438 339 F N 4.325 124.413 119.950 0.231 0.000 2.402 339 F HA 0.459 4.986 4.527 -0.000 0.000 0.355 339 F C 0.393 176.281 175.800 0.146 0.000 1.123 339 F CA -0.517 57.612 58.000 0.217 0.000 1.021 339 F CB 1.371 40.547 39.000 0.293 0.000 1.160 339 F HN 0.469 nan 8.300 nan 0.000 0.451 340 Q N 6.147 125.664 119.800 -0.472 0.000 2.323 340 Q HA 0.187 4.526 4.340 -0.000 0.000 0.257 340 Q C -0.751 174.904 176.000 -0.575 0.000 1.022 340 Q CA -0.023 55.580 55.803 -0.333 0.000 0.919 340 Q CB 1.307 29.986 28.738 -0.098 0.000 1.220 340 Q HN 0.644 nan 8.270 nan 0.000 0.427 341 C N 3.481 122.585 119.300 -0.328 0.000 2.379 341 C HA 0.488 4.948 4.460 -0.000 0.000 0.323 341 C C 0.647 175.591 174.990 -0.077 0.000 1.262 341 C CA -0.319 58.590 59.018 -0.182 0.000 1.581 341 C CB 0.823 28.583 27.740 0.034 0.000 2.221 341 C HN 0.887 nan 8.230 nan 0.000 0.497 342 T N 2.848 117.374 114.554 -0.046 0.000 2.904 342 T HA 0.330 4.679 4.350 -0.000 0.000 0.290 342 T C 0.369 175.043 174.700 -0.044 0.000 1.018 342 T CA -0.252 61.816 62.100 -0.054 0.000 1.075 342 T CB 1.162 69.922 68.868 -0.181 0.000 0.986 342 T HN 0.815 nan 8.240 nan 0.000 0.523 343 Q N -0.238 119.569 119.800 0.011 0.000 2.280 343 Q HA 0.176 4.516 4.340 -0.000 0.000 0.228 343 Q C -0.247 175.872 176.000 0.198 0.000 0.857 343 Q CA -0.378 55.483 55.803 0.097 0.000 0.939 343 Q CB 0.363 29.150 28.738 0.081 0.000 1.114 343 Q HN 0.883 nan 8.270 nan 0.000 0.514 344 Y N -0.226 120.160 120.300 0.144 0.000 2.281 344 Y HA 0.516 5.066 4.550 -0.000 0.000 0.337 344 Y C -0.223 175.812 175.900 0.226 0.000 1.304 344 Y CA -1.395 56.805 58.100 0.166 0.000 1.465 344 Y CB 0.526 39.034 38.460 0.080 0.000 1.350 344 Y HN -0.063 nan 8.280 nan 0.000 0.575 345 I N 2.146 122.996 120.570 0.466 0.000 2.689 345 I HA 0.428 4.598 4.170 -0.000 0.000 0.299 345 I C -0.342 176.118 176.117 0.573 0.000 1.059 345 I CA -1.460 60.064 61.300 0.374 0.000 1.055 345 I CB 1.587 39.749 38.000 0.271 0.000 1.243 345 I HN 0.938 nan 8.210 nan 0.000 0.425 346 R N 5.431 126.200 120.500 0.449 0.000 2.758 346 R HA 0.045 4.385 4.340 -0.000 0.000 0.263 346 R C -0.095 176.399 176.300 0.323 0.000 1.010 346 R CA -0.263 56.089 56.100 0.421 0.000 1.114 346 R CB 0.086 30.536 30.300 0.250 0.000 0.985 346 R HN 0.692 nan 8.270 nan 0.000 0.439 347 H N 0.792 119.843 119.070 -0.033 0.000 2.972 347 H HA -0.019 4.537 4.556 -0.000 0.000 0.343 347 H C 0.805 176.091 175.328 -0.071 0.000 1.054 347 H CA 0.784 56.626 56.048 -0.344 0.000 1.412 347 H CB 1.176 30.594 29.762 -0.572 0.000 1.385 347 H HN 0.786 nan 8.280 nan 0.000 0.600 348 A N 3.493 126.044 122.820 -0.450 0.000 2.125 348 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 348 A C 2.416 179.941 177.584 -0.098 0.000 1.156 348 A CA 1.492 53.405 52.037 -0.206 0.000 0.671 348 A CB -0.523 18.354 19.000 -0.205 0.000 0.794 348 A HN 0.790 nan 8.150 nan 0.000 0.459 349 S N -1.405 114.285 115.700 -0.017 0.000 2.406 349 S HA 0.029 4.499 4.470 -0.000 0.000 0.228 349 S C 1.126 175.787 174.600 0.101 0.000 1.020 349 S CA 1.064 59.339 58.200 0.124 0.000 0.965 349 S CB -0.310 63.059 63.200 0.281 0.000 0.798 349 S HN 0.434 nan 8.310 nan 0.000 0.488 350 S N 2.337 118.104 115.700 0.112 0.000 2.269 350 S HA 0.542 5.012 4.470 -0.000 0.000 0.194 350 S C -2.281 172.365 174.600 0.078 0.000 1.547 350 S CA -1.476 56.781 58.200 0.095 0.000 1.186 350 S CB 1.021 64.288 63.200 0.112 0.000 1.069 350 S HN 0.230 nan 8.310 nan 0.000 0.473 351 P HA 0.122 nan 4.420 nan 0.000 0.220 351 P C 1.218 178.545 177.300 0.045 0.000 1.154 351 P CA 0.359 63.485 63.100 0.044 0.000 0.830 351 P CB 0.109 31.819 31.700 0.017 0.000 0.803 352 M N -1.755 117.874 119.600 0.049 0.000 2.562 352 M HA 0.053 4.533 4.480 -0.000 0.000 0.257 352 M C 0.178 176.574 176.300 0.159 0.000 1.099 352 M CA 0.821 56.158 55.300 0.063 0.000 1.099 352 M CB -1.042 31.571 32.600 0.022 0.000 1.427 352 M HN -0.070 nan 8.290 nan 0.000 0.489 353 H N -1.534 117.565 119.070 0.049 0.000 2.759 353 H HA 0.635 5.191 4.556 -0.000 0.000 0.354 353 H C -1.536 173.822 175.328 0.049 0.000 1.074 353 H CA -1.018 55.062 56.048 0.053 0.000 1.226 353 H CB 1.487 31.272 29.762 0.038 0.000 1.648 353 H HN -0.081 nan 8.280 nan 0.000 0.529 354 S N 5.222 120.561 115.700 -0.601 0.000 2.720 354 S HA 0.309 4.778 4.470 -0.000 0.000 0.278 354 S C -2.404 171.898 174.600 -0.497 0.000 1.172 354 S CA -1.125 56.815 58.200 -0.432 0.000 1.019 354 S CB 1.147 64.315 63.200 -0.053 0.000 1.049 354 S HN 0.630 nan 8.310 nan 0.000 0.483 355 P HA 0.098 nan 4.420 nan 0.000 0.236 355 P C -0.113 177.121 177.300 -0.109 0.000 1.177 355 P CA 0.361 63.248 63.100 -0.355 0.000 0.773 355 P CB -0.040 31.307 31.700 -0.587 0.000 0.878 356 E N 1.247 121.471 120.200 0.041 0.000 2.242 356 E HA 0.372 4.722 4.350 -0.000 0.000 0.275 356 E C -2.457 174.224 176.600 0.134 0.000 1.002 356 E CA -2.865 53.670 56.400 0.225 0.000 0.841 356 E CB 0.615 30.617 29.700 0.503 0.000 1.109 356 E HN -0.033 nan 8.360 nan 0.000 0.394 357 P HA 0.067 nan 4.420 nan 0.000 0.256 357 P C -0.976 176.339 177.300 0.024 0.000 1.689 357 P CA -0.179 62.956 63.100 0.059 0.000 1.124 357 P CB 0.225 31.999 31.700 0.125 0.000 1.766 358 D N 1.787 122.173 120.400 -0.022 0.000 2.411 358 D HA -0.035 4.604 4.640 -0.000 0.000 0.251 358 D C 1.443 177.693 176.300 -0.084 0.000 1.201 358 D CA -0.672 53.126 54.000 -0.336 0.000 0.996 358 D CB 0.618 41.405 40.800 -0.022 0.000 1.101 358 D HN 0.343 nan 8.370 nan 0.000 0.504 359 C N -0.655 118.580 119.300 -0.109 0.000 2.410 359 C HA -0.117 4.343 4.460 -0.000 0.000 0.281 359 C C 2.774 177.894 174.990 0.217 0.000 1.318 359 C CA 0.346 59.393 59.018 0.049 0.000 1.776 359 C CB -1.638 26.102 27.740 0.000 0.000 1.942 359 C HN 0.631 nan 8.230 nan 0.000 0.508 360 C N 0.260 119.720 119.300 0.267 0.000 2.432 360 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 360 C C 2.809 177.941 174.990 0.237 0.000 1.249 360 C CA 1.892 61.090 59.018 0.299 0.000 1.725 360 C CB -1.934 25.918 27.740 0.187 0.000 2.028 360 C HN 0.844 nan 8.230 nan 0.000 0.477 361 H N 1.345 120.501 119.070 0.144 0.000 2.321 361 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 361 H C 2.200 177.681 175.328 0.254 0.000 1.087 361 H CA 2.023 58.162 56.048 0.152 0.000 1.319 361 H CB -0.143 29.702 29.762 0.138 0.000 1.379 361 H HN 0.433 nan 8.280 nan 0.000 0.501 362 E N 0.482 120.820 120.200 0.230 0.000 2.031 362 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 362 E C 2.592 179.349 176.600 0.260 0.000 0.994 362 E CA 1.295 57.879 56.400 0.306 0.000 0.800 362 E CB -0.392 29.525 29.700 0.361 0.000 0.752 362 E HN 0.523 nan 8.360 nan 0.000 0.447 363 L N 0.295 121.684 121.223 0.276 0.000 2.109 363 L HA -0.086 4.253 4.340 -0.000 0.000 0.207 363 L C 2.557 179.693 176.870 0.444 0.000 1.086 363 L CA 0.660 55.707 54.840 0.345 0.000 0.760 363 L CB -0.272 41.942 42.059 0.258 0.000 0.910 363 L HN 0.041 nan 8.230 nan 0.000 0.437 364 L N -1.222 120.211 121.223 0.349 0.000 2.202 364 L HA 0.101 4.441 4.340 -0.000 0.000 0.205 364 L C 2.496 179.493 176.870 0.211 0.000 1.083 364 L CA 0.901 55.972 54.840 0.384 0.000 0.790 364 L CB -0.665 41.547 42.059 0.254 0.000 0.942 364 L HN 0.217 nan 8.230 nan 0.000 0.452 365 G N -1.692 107.102 108.800 -0.009 0.000 2.437 365 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.212 365 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.212 365 G C 1.438 176.134 174.900 -0.341 0.000 1.174 365 G CA 0.070 45.012 45.100 -0.263 0.000 0.811 365 G HN 0.249 nan 8.290 nan 0.000 0.537 366 H N -0.505 118.420 119.070 -0.241 0.000 2.451 366 H HA 0.158 4.714 4.556 -0.000 0.000 0.294 366 H C 2.807 177.951 175.328 -0.307 0.000 1.028 366 H CA 0.802 56.667 56.048 -0.306 0.000 1.349 366 H CB 0.287 29.788 29.762 -0.436 0.000 1.444 366 H HN 0.133 nan 8.280 nan 0.000 0.538 367 V N 1.510 121.400 119.914 -0.039 0.000 2.323 367 V HA -0.124 3.996 4.120 -0.000 0.000 0.244 367 V C -0.647 175.403 176.094 -0.073 0.000 1.041 367 V CA 1.610 63.890 62.300 -0.033 0.000 1.025 367 V CB -1.028 30.871 31.823 0.125 0.000 0.656 367 V HN 0.296 nan 8.190 nan 0.000 0.451 368 P HA -0.143 nan 4.420 nan 0.000 0.216 368 P C 1.919 179.101 177.300 -0.197 0.000 1.150 368 P CA 1.353 64.343 63.100 -0.183 0.000 0.837 368 P CB -0.098 31.405 31.700 -0.329 0.000 0.786 369 M N -1.527 117.908 119.600 -0.275 0.000 2.229 369 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 369 M C 1.906 178.046 176.300 -0.266 0.000 1.063 369 M CA 1.335 56.322 55.300 -0.522 0.000 1.114 369 M CB -1.504 30.453 32.600 -1.071 0.000 1.387 369 M HN 0.016 nan 8.290 nan 0.000 0.420 370 L N -0.566 120.568 121.223 -0.148 0.000 2.549 370 L HA -0.078 4.262 4.340 -0.000 0.000 0.229 370 L C 2.186 179.007 176.870 -0.081 0.000 1.158 370 L CA 0.315 55.052 54.840 -0.172 0.000 0.842 370 L CB -0.663 41.153 42.059 -0.406 0.000 0.952 370 L HN 0.203 nan 8.230 nan 0.000 0.452 371 A N -1.135 121.666 122.820 -0.030 0.000 2.208 371 A HA -0.079 4.241 4.320 -0.000 0.000 0.209 371 A C 0.604 178.168 177.584 -0.033 0.000 1.161 371 A CA 0.111 52.159 52.037 0.018 0.000 0.782 371 A CB -0.325 18.762 19.000 0.145 0.000 0.816 371 A HN 0.313 nan 8.150 nan 0.000 0.477 372 D N -1.334 119.029 120.400 -0.062 0.000 2.277 372 D HA 0.392 5.031 4.640 -0.000 0.000 0.249 372 D C 1.201 177.488 176.300 -0.022 0.000 1.134 372 D CA -0.375 53.582 54.000 -0.071 0.000 0.863 372 D CB 0.952 41.652 40.800 -0.167 0.000 1.143 372 D HN -0.008 nan 8.370 nan 0.000 0.458 373 R N 1.804 122.296 120.500 -0.012 0.000 2.091 373 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 373 R C 1.688 178.001 176.300 0.023 0.000 1.136 373 R CA 1.983 58.091 56.100 0.015 0.000 0.959 373 R CB -0.685 29.620 30.300 0.009 0.000 0.856 373 R HN 0.563 nan 8.270 nan 0.000 0.437 374 T N -0.017 114.542 114.554 0.009 0.000 2.701 374 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 374 T C 1.527 176.226 174.700 -0.001 0.000 1.040 374 T CA 1.393 63.507 62.100 0.024 0.000 1.147 374 T CB -0.490 68.406 68.868 0.048 0.000 0.865 374 T HN 0.215 nan 8.240 nan 0.000 0.426 375 F N 2.187 121.972 119.950 -0.275 0.000 2.171 375 F HA 0.045 4.572 4.527 -0.000 0.000 0.300 375 F C 2.433 178.169 175.800 -0.107 0.000 1.090 375 F CA 0.782 58.574 58.000 -0.348 0.000 1.293 375 F CB -0.492 38.105 39.000 -0.672 0.000 1.013 375 F HN 0.141 nan 8.300 nan 0.000 0.486 376 A N -0.507 122.293 122.820 -0.033 0.000 1.969 376 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 376 A C 2.055 179.705 177.584 0.110 0.000 1.169 376 A CA 1.647 53.690 52.037 0.010 0.000 0.635 376 A CB -0.762 18.328 19.000 0.150 0.000 0.810 376 A HN 0.479 nan 8.150 nan 0.000 0.445 377 Q N -1.178 118.655 119.800 0.055 0.000 2.083 377 Q HA -0.079 4.261 4.340 -0.000 0.000 0.198 377 Q C 1.661 177.676 176.000 0.025 0.000 0.969 377 Q CA 1.706 57.537 55.803 0.046 0.000 0.838 377 Q CB -0.571 28.199 28.738 0.053 0.000 0.900 377 Q HN 0.610 nan 8.270 nan 0.000 0.436 378 F N 0.005 119.857 119.950 -0.164 0.000 2.102 378 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 378 F C 2.106 177.787 175.800 -0.198 0.000 1.105 378 F CA 1.814 59.700 58.000 -0.190 0.000 1.239 378 F CB -0.402 38.420 39.000 -0.297 0.000 0.991 378 F HN 0.010 nan 8.300 nan 0.000 0.474 379 S N -0.362 115.212 115.700 -0.211 0.000 2.383 379 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 379 S C 1.964 176.566 174.600 0.004 0.000 1.026 379 S CA 1.228 59.350 58.200 -0.130 0.000 0.981 379 S CB -0.425 62.674 63.200 -0.167 0.000 0.818 379 S HN 0.546 nan 8.310 nan 0.000 0.472 380 Q N 0.579 120.397 119.800 0.029 0.000 2.167 380 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 380 Q C 1.083 176.998 176.000 -0.141 0.000 0.970 380 Q CA 1.230 56.986 55.803 -0.079 0.000 0.855 380 Q CB -0.053 28.583 28.738 -0.169 0.000 0.911 380 Q HN 0.372 nan 8.270 nan 0.000 0.438 381 D N 0.436 120.751 120.400 -0.141 0.000 2.117 381 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 381 D C 1.808 178.015 176.300 -0.155 0.000 0.987 381 D CA 1.001 54.915 54.000 -0.144 0.000 0.829 381 D CB -0.146 40.572 40.800 -0.137 0.000 0.961 381 D HN 0.327 nan 8.370 nan 0.000 0.460 382 I N 0.688 121.134 120.570 -0.208 0.000 2.226 382 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 382 I C 2.501 178.585 176.117 -0.055 0.000 1.100 382 I CA 1.348 62.574 61.300 -0.123 0.000 1.374 382 I CB -0.452 37.495 38.000 -0.089 0.000 1.057 382 I HN 0.025 nan 8.210 nan 0.000 0.413 383 G N 0.958 109.716 108.800 -0.068 0.000 2.418 383 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 383 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 383 G C 1.711 176.538 174.900 -0.122 0.000 1.158 383 G CA 0.451 45.502 45.100 -0.082 0.000 0.771 383 G HN 0.258 nan 8.290 nan 0.000 0.545 384 L N 0.696 121.829 121.223 -0.151 0.000 2.093 384 L HA 0.032 4.371 4.340 -0.000 0.000 0.208 384 L C 3.315 180.096 176.870 -0.149 0.000 1.085 384 L CA 0.922 55.662 54.840 -0.167 0.000 0.755 384 L CB -0.264 41.705 42.059 -0.150 0.000 0.904 384 L HN 0.278 nan 8.230 nan 0.000 0.435 385 A N -0.242 122.514 122.820 -0.107 0.000 2.015 385 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 385 A C 2.507 180.036 177.584 -0.093 0.000 1.163 385 A CA 1.746 53.731 52.037 -0.086 0.000 0.646 385 A CB -0.522 18.468 19.000 -0.018 0.000 0.806 385 A HN 0.514 nan 8.150 nan 0.000 0.448 386 S N -0.357 115.295 115.700 -0.080 0.000 2.425 386 S HA 0.137 4.607 4.470 -0.000 0.000 0.225 386 S C 0.744 175.273 174.600 -0.117 0.000 1.024 386 S CA -0.145 58.023 58.200 -0.054 0.000 0.951 386 S CB -0.737 62.460 63.200 -0.005 0.000 0.796 386 S HN 0.375 nan 8.310 nan 0.000 0.498 387 L N 2.798 123.880 121.223 -0.234 0.000 2.745 387 L HA 0.210 4.550 4.340 -0.000 0.000 0.273 387 L C 1.547 178.057 176.870 -0.600 0.000 1.156 387 L CA 0.725 55.268 54.840 -0.495 0.000 0.982 387 L CB -0.739 40.874 42.059 -0.743 0.000 1.295 387 L HN 0.642 nan 8.230 nan 0.000 0.483 388 G N 2.365 111.012 108.800 -0.256 0.000 2.155 388 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 388 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 388 G C 0.432 175.392 174.900 0.101 0.000 0.983 388 G CA 0.110 45.294 45.100 0.139 0.000 0.676 388 G HN 0.923 nan 8.290 nan 0.000 0.528 389 A N 0.035 122.855 122.820 0.001 0.000 2.313 389 A HA 0.814 5.134 4.320 -0.000 0.000 0.261 389 A C 1.192 178.806 177.584 0.049 0.000 1.090 389 A CA 0.865 52.900 52.037 -0.004 0.000 0.807 389 A CB 0.382 19.365 19.000 -0.028 0.000 1.055 389 A HN 1.996 nan 8.150 nan 0.000 0.492 390 S N -0.034 115.690 115.700 0.041 0.000 2.596 390 S HA 0.097 4.567 4.470 -0.000 0.000 0.260 390 S C 0.200 174.838 174.600 0.063 0.000 1.336 390 S CA 0.268 58.501 58.200 0.055 0.000 0.993 390 S CB 0.428 63.653 63.200 0.041 0.000 0.923 390 S HN 0.579 nan 8.310 nan 0.000 0.567 391 D N 0.561 121.001 120.400 0.067 0.000 2.144 391 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 391 D C 1.765 178.106 176.300 0.068 0.000 0.984 391 D CA 1.502 55.544 54.000 0.070 0.000 0.834 391 D CB -0.398 40.440 40.800 0.064 0.000 0.955 391 D HN 0.863 nan 8.370 nan 0.000 0.465 392 E N 0.433 120.668 120.200 0.059 0.000 2.077 392 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 392 E C 1.723 178.369 176.600 0.075 0.000 0.989 392 E CA 0.885 57.321 56.400 0.060 0.000 0.800 392 E CB 0.238 29.966 29.700 0.047 0.000 0.746 392 E HN 0.052 nan 8.360 nan 0.000 0.452 393 E N 0.346 120.587 120.200 0.068 0.000 2.150 393 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 393 E C 2.080 178.745 176.600 0.108 0.000 0.985 393 E CA 0.508 56.957 56.400 0.082 0.000 0.814 393 E CB 0.001 29.726 29.700 0.041 0.000 0.752 393 E HN 0.390 nan 8.360 nan 0.000 0.466 394 I N 0.822 121.450 120.570 0.096 0.000 2.315 394 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 394 I C 2.364 178.559 176.117 0.129 0.000 1.117 394 I CA 1.003 62.368 61.300 0.109 0.000 1.404 394 I CB -0.915 37.146 38.000 0.102 0.000 1.071 394 I HN 0.188 nan 8.210 nan 0.000 0.419 395 E N 1.306 121.578 120.200 0.121 0.000 2.077 395 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 395 E C 2.174 178.873 176.600 0.165 0.000 0.989 395 E CA 1.188 57.666 56.400 0.129 0.000 0.800 395 E CB 0.173 29.931 29.700 0.096 0.000 0.746 395 E HN 0.402 nan 8.360 nan 0.000 0.452 396 K N 0.177 120.676 120.400 0.166 0.000 2.026 396 K HA -0.136 4.183 4.320 -0.000 0.000 0.208 396 K C 2.286 179.004 176.600 0.195 0.000 1.048 396 K CA 1.171 57.576 56.287 0.197 0.000 0.929 396 K CB -0.138 32.504 32.500 0.238 0.000 0.713 396 K HN 0.184 nan 8.250 nan 0.000 0.439 397 L N 0.684 122.022 121.223 0.192 0.000 2.083 397 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 397 L C 2.398 179.404 176.870 0.226 0.000 1.083 397 L CA 0.974 55.919 54.840 0.175 0.000 0.752 397 L CB -0.373 41.779 42.059 0.155 0.000 0.899 397 L HN 0.112 nan 8.230 nan 0.000 0.433 398 S N -0.746 115.090 115.700 0.227 0.000 2.368 398 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 398 S C 2.006 176.811 174.600 0.343 0.000 1.030 398 S CA 1.848 60.210 58.200 0.270 0.000 0.999 398 S CB -0.322 63.011 63.200 0.221 0.000 0.844 398 S HN 0.458 nan 8.310 nan 0.000 0.459 399 T N 2.462 117.205 114.554 0.316 0.000 2.821 399 T HA 0.027 4.377 4.350 -0.000 0.000 0.267 399 T C 1.751 176.683 174.700 0.387 0.000 1.046 399 T CA 0.800 63.113 62.100 0.354 0.000 1.139 399 T CB -0.363 68.753 68.868 0.414 0.000 0.871 399 T HN 0.171 nan 8.240 nan 0.000 0.454 400 L N 0.444 121.852 121.223 0.309 0.000 2.046 400 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 400 L C 2.119 179.199 176.870 0.349 0.000 1.077 400 L CA 1.616 56.617 54.840 0.269 0.000 0.747 400 L CB -0.899 41.196 42.059 0.061 0.000 0.896 400 L HN 0.293 nan 8.230 nan 0.000 0.432 401 Y N -1.141 119.300 120.300 0.235 0.000 2.165 401 Y HA -0.320 4.230 4.550 -0.000 0.000 0.286 401 Y C 2.424 178.481 175.900 0.261 0.000 1.155 401 Y CA 2.287 60.544 58.100 0.263 0.000 1.164 401 Y CB -0.553 38.077 38.460 0.284 0.000 0.978 401 Y HN 0.422 nan 8.280 nan 0.000 0.513 402 W N 0.125 121.497 121.300 0.121 0.000 2.358 402 W HA -0.271 4.388 4.660 -0.000 0.000 0.303 402 W C 0.824 177.192 176.519 -0.251 0.000 1.208 402 W CA 1.753 58.995 57.345 -0.173 0.000 1.274 402 W CB -0.646 28.408 29.460 -0.677 0.000 1.138 402 W HN 0.175 nan 8.180 nan 0.000 0.515 403 F N 0.635 120.755 119.950 0.284 0.000 2.797 403 F HA -0.017 4.509 4.527 -0.000 0.000 0.302 403 F C 2.220 178.096 175.800 0.127 0.000 1.130 403 F CA 1.527 59.677 58.000 0.250 0.000 1.387 403 F CB -0.478 38.688 39.000 0.277 0.000 1.107 403 F HN -0.195 nan 8.300 nan 0.000 0.577 404 T N -4.860 109.795 114.554 0.168 0.000 3.397 404 T HA 0.073 4.423 4.350 -0.000 0.000 0.233 404 T C 1.761 176.435 174.700 -0.044 0.000 0.969 404 T CA 0.664 62.840 62.100 0.126 0.000 1.316 404 T CB -0.753 68.326 68.868 0.353 0.000 1.175 404 T HN -0.140 nan 8.240 nan 0.000 0.381 405 V N 1.974 121.848 119.914 -0.067 0.000 2.515 405 V HA 0.005 4.125 4.120 -0.000 0.000 0.250 405 V C 2.718 178.543 176.094 -0.449 0.000 1.058 405 V CA 2.145 64.345 62.300 -0.167 0.000 1.064 405 V CB -0.729 30.740 31.823 -0.590 0.000 0.675 405 V HN 0.444 nan 8.190 nan 0.000 0.461 406 E N -0.669 119.203 120.200 -0.547 0.000 2.127 406 E HA 0.100 4.450 4.350 -0.000 0.000 0.191 406 E C 0.959 176.879 176.600 -1.132 0.000 0.964 406 E CA 0.817 56.750 56.400 -0.780 0.000 0.832 406 E CB 0.189 29.459 29.700 -0.717 0.000 0.790 406 E HN 0.580 nan 8.360 nan 0.000 0.465 407 F N -0.587 119.054 119.950 -0.515 0.000 2.810 407 F HA 0.428 4.956 4.527 0.000 0.000 0.353 407 F C 0.585 176.281 175.800 -0.173 0.000 1.227 407 F CA -0.395 57.414 58.000 -0.318 0.000 1.210 407 F CB 1.024 39.845 39.000 -0.297 0.000 1.039 407 F HN -0.063 nan 8.300 nan 0.000 0.509 408 G N 1.165 109.720 108.800 -0.409 0.000 2.503 408 G HA2 0.577 4.537 3.960 -0.000 0.000 0.257 408 G HA3 0.577 4.537 3.960 -0.000 0.000 0.257 408 G C -0.652 173.896 174.900 -0.587 0.000 1.214 408 G CA -0.218 44.553 45.100 -0.548 0.000 0.839 408 G HN 0.142 nan 8.290 nan 0.000 0.559 409 L N -0.148 120.998 121.223 -0.128 0.000 2.354 409 L HA 0.644 4.983 4.340 -0.000 0.000 0.264 409 L C -0.005 176.948 176.870 0.140 0.000 1.008 409 L CA -0.991 53.842 54.840 -0.012 0.000 0.819 409 L CB 2.317 44.336 42.059 -0.067 0.000 1.339 409 L HN 0.785 nan 8.230 nan 0.000 0.420 410 C N -1.457 117.864 119.300 0.035 0.000 2.898 410 C HA 0.644 5.103 4.460 -0.000 0.000 0.304 410 C C -0.396 174.503 174.990 -0.153 0.000 1.237 410 C CA -1.067 57.861 59.018 -0.150 0.000 1.529 410 C CB 1.701 29.165 27.740 -0.461 0.000 2.021 410 C HN 0.653 nan 8.230 nan 0.000 0.474 411 K N 1.669 121.967 120.400 -0.169 0.000 2.262 411 K HA 0.474 4.794 4.320 -0.000 0.000 0.282 411 K C -0.532 175.982 176.600 -0.144 0.000 1.066 411 K CA -0.007 56.203 56.287 -0.128 0.000 0.901 411 K CB 0.884 33.328 32.500 -0.093 0.000 1.089 411 K HN 0.855 nan 8.250 nan 0.000 0.476 412 Q N 2.399 122.129 119.800 -0.118 0.000 2.363 412 Q HA 0.300 4.640 4.340 -0.000 0.000 0.265 412 Q C -0.673 175.280 176.000 -0.078 0.000 1.032 412 Q CA -0.633 55.109 55.803 -0.101 0.000 0.746 412 Q CB 1.215 29.897 28.738 -0.093 0.000 1.237 412 Q HN 0.711 nan 8.270 nan 0.000 0.475 413 N N 1.737 120.397 118.700 -0.067 0.000 2.696 413 N HA -0.237 4.503 4.740 -0.000 0.000 0.256 413 N C 0.685 176.162 175.510 -0.055 0.000 1.031 413 N CA 1.175 54.193 53.050 -0.054 0.000 0.730 413 N CB -1.091 37.368 38.487 -0.047 0.000 0.894 413 N HN 1.157 nan 8.380 nan 0.000 0.544 414 G N -0.830 107.936 108.800 -0.057 0.000 2.196 414 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.268 414 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.268 414 G C -0.045 174.816 174.900 -0.064 0.000 0.975 414 G CA 1.116 46.184 45.100 -0.055 0.000 0.648 414 G HN 0.635 nan 8.290 nan 0.000 0.538 415 E N -0.626 119.529 120.200 -0.075 0.000 2.212 415 E HA 0.557 4.907 4.350 -0.000 0.000 0.270 415 E C -0.380 176.161 176.600 -0.098 0.000 0.956 415 E CA -0.927 55.420 56.400 -0.089 0.000 0.825 415 E CB 2.464 32.107 29.700 -0.095 0.000 1.167 415 E HN 0.056 nan 8.360 nan 0.000 0.400 416 V N 3.622 123.471 119.914 -0.109 0.000 2.383 416 V HA 0.227 4.347 4.120 -0.000 0.000 0.275 416 V C 0.073 176.086 176.094 -0.136 0.000 1.036 416 V CA -0.416 61.815 62.300 -0.114 0.000 0.889 416 V CB 0.765 32.522 31.823 -0.110 0.000 0.985 416 V HN 0.491 nan 8.190 nan 0.000 0.459 417 K N 2.896 123.224 120.400 -0.120 0.000 2.350 417 K HA 0.826 5.146 4.320 -0.000 0.000 0.241 417 K C -0.342 176.193 176.600 -0.107 0.000 0.994 417 K CA -0.661 55.554 56.287 -0.119 0.000 0.839 417 K CB 2.621 35.062 32.500 -0.097 0.000 1.244 417 K HN 0.650 nan 8.250 nan 0.000 0.443 418 A N 1.221 123.960 122.820 -0.136 0.000 2.301 418 A HA 0.455 4.774 4.320 -0.000 0.000 0.312 418 A C -0.183 177.312 177.584 -0.149 0.000 1.182 418 A CA -0.301 51.624 52.037 -0.187 0.000 0.826 418 A CB -0.009 18.841 19.000 -0.249 0.000 1.134 418 A HN 0.868 nan 8.150 nan 0.000 0.501 419 Y N 1.069 121.229 120.300 -0.234 0.000 2.448 419 Y HA 0.471 5.021 4.550 -0.000 0.000 0.257 419 Y C 0.875 176.546 175.900 -0.381 0.000 1.089 419 Y CA -0.314 57.619 58.100 -0.278 0.000 1.245 419 Y CB -0.450 37.971 38.460 -0.066 0.000 1.282 419 Y HN 0.637 nan 8.280 nan 0.000 0.529 420 G N 1.285 109.644 108.800 -0.736 0.000 2.380 420 G HA2 0.335 4.295 3.960 -0.000 0.000 0.242 420 G HA3 0.335 4.295 3.960 -0.000 0.000 0.242 420 G C 0.884 175.398 174.900 -0.644 0.000 1.298 420 G CA 0.104 44.771 45.100 -0.722 0.000 0.878 420 G HN 0.638 nan 8.290 nan 0.000 0.542 421 A N 2.206 124.605 122.820 -0.702 0.000 1.969 421 A HA 0.072 4.392 4.320 -0.000 0.000 0.218 421 A C 2.551 179.780 177.584 -0.592 0.000 1.169 421 A CA 2.035 53.623 52.037 -0.749 0.000 0.635 421 A CB -0.546 17.697 19.000 -1.261 0.000 0.810 421 A HN 0.990 nan 8.150 nan 0.000 0.445 422 G N -0.724 107.619 108.800 -0.760 0.000 2.534 422 G HA2 0.048 4.008 3.960 -0.000 0.000 0.217 422 G HA3 0.048 4.008 3.960 -0.000 0.000 0.217 422 G C 1.425 176.049 174.900 -0.459 0.000 1.128 422 G CA 0.900 45.562 45.100 -0.731 0.000 0.784 422 G HN 0.441 nan 8.290 nan 0.000 0.542 423 L N -0.600 120.339 121.223 -0.474 0.000 2.200 423 L HA 0.270 4.610 4.340 -0.000 0.000 0.200 423 L C 2.511 179.232 176.870 -0.249 0.000 1.072 423 L CA 0.180 54.861 54.840 -0.266 0.000 0.787 423 L CB -0.272 41.621 42.059 -0.277 0.000 0.957 423 L HN 0.065 nan 8.230 nan 0.000 0.459 424 L N -0.113 120.915 121.223 -0.324 0.000 2.465 424 L HA -0.069 4.270 4.340 -0.000 0.000 0.224 424 L C 2.081 178.898 176.870 -0.089 0.000 1.145 424 L CA 0.922 55.589 54.840 -0.289 0.000 0.834 424 L CB -0.325 41.367 42.059 -0.612 0.000 0.944 424 L HN 0.347 nan 8.230 nan 0.000 0.451 425 S N -3.343 112.298 115.700 -0.098 0.000 2.554 425 S HA 0.114 4.584 4.470 -0.000 0.000 0.226 425 S C 0.606 175.233 174.600 0.045 0.000 0.980 425 S CA -0.446 57.761 58.200 0.012 0.000 0.939 425 S CB 0.445 63.693 63.200 0.080 0.000 0.832 425 S HN 0.151 nan 8.310 nan 0.000 0.486 426 S N 0.288 115.988 115.700 0.000 0.000 2.707 426 S HA 0.444 4.914 4.470 -0.000 0.000 0.303 426 S C 0.055 174.637 174.600 -0.030 0.000 1.132 426 S CA -0.726 57.497 58.200 0.038 0.000 1.046 426 S CB 0.777 64.026 63.200 0.082 0.000 1.004 426 S HN 0.340 nan 8.310 nan 0.000 0.483 427 Y N 4.889 125.125 120.300 -0.106 0.000 2.128 427 Y HA 0.009 4.558 4.550 -0.000 0.000 0.284 427 Y C 2.091 177.885 175.900 -0.176 0.000 1.154 427 Y CA 2.556 60.558 58.100 -0.164 0.000 1.149 427 Y CB -0.604 37.774 38.460 -0.137 0.000 0.976 427 Y HN 0.777 nan 8.280 nan 0.000 0.505 428 G N -0.683 108.147 108.800 0.051 0.000 2.421 428 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 428 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 428 G C 1.546 176.086 174.900 -0.600 0.000 1.171 428 G CA 1.004 46.051 45.100 -0.088 0.000 0.775 428 G HN 0.496 nan 8.290 nan 0.000 0.543 429 E N -0.624 119.186 120.200 -0.650 0.000 2.158 429 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 429 E C 2.357 178.774 176.600 -0.306 0.000 0.982 429 E CA 0.041 56.059 56.400 -0.636 0.000 0.823 429 E CB -0.092 29.464 29.700 -0.240 0.000 0.766 429 E HN 0.280 nan 8.360 nan 0.000 0.468 430 L N 0.820 121.853 121.223 -0.317 0.000 2.079 430 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 430 L C 1.894 178.533 176.870 -0.384 0.000 1.081 430 L CA 1.518 56.153 54.840 -0.342 0.000 0.752 430 L CB -0.268 41.551 42.059 -0.400 0.000 0.896 430 L HN 0.206 nan 8.230 nan 0.000 0.433 431 L N -1.649 119.299 121.223 -0.458 0.000 2.044 431 L HA -0.224 4.116 4.340 -0.000 0.000 0.205 431 L C 2.596 179.391 176.870 -0.125 0.000 1.075 431 L CA 1.444 56.083 54.840 -0.335 0.000 0.747 431 L CB -0.685 41.178 42.059 -0.326 0.000 0.903 431 L HN 0.413 nan 8.230 nan 0.000 0.435 432 H N 0.203 119.137 119.070 -0.227 0.000 2.319 432 H HA -0.246 4.310 4.556 -0.000 0.000 0.299 432 H C 2.488 177.768 175.328 -0.081 0.000 1.092 432 H CA 2.217 58.194 56.048 -0.118 0.000 1.302 432 H CB -0.345 29.311 29.762 -0.177 0.000 1.373 432 H HN 0.588 nan 8.280 nan 0.000 0.497 433 C N 0.009 119.143 119.300 -0.276 0.000 2.411 433 C HA -0.007 4.453 4.460 -0.000 0.000 0.279 433 C C 2.325 177.056 174.990 -0.432 0.000 1.288 433 C CA 0.689 59.352 59.018 -0.591 0.000 1.764 433 C CB -1.263 25.945 27.740 -0.887 0.000 1.974 433 C HN 0.581 nan 8.230 nan 0.000 0.498 434 L N 2.167 123.242 121.223 -0.247 0.000 2.640 434 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 434 L C 1.554 178.334 176.870 -0.150 0.000 1.123 434 L CA 0.261 54.988 54.840 -0.188 0.000 0.900 434 L CB -0.414 41.544 42.059 -0.168 0.000 1.146 434 L HN 0.546 nan 8.230 nan 0.000 0.484 435 S N -0.926 114.683 115.700 -0.151 0.000 2.661 435 S HA 0.114 4.584 4.470 -0.000 0.000 0.265 435 S C 0.798 175.331 174.600 -0.112 0.000 1.225 435 S CA -0.467 57.668 58.200 -0.107 0.000 0.986 435 S CB 1.173 64.326 63.200 -0.077 0.000 1.008 435 S HN 0.156 nan 8.310 nan 0.000 0.565 436 E N 0.002 120.161 120.200 -0.068 0.000 2.481 436 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 436 E C 1.632 178.209 176.600 -0.038 0.000 1.047 436 E CA 0.343 56.712 56.400 -0.051 0.000 0.867 436 E CB -0.056 29.625 29.700 -0.031 0.000 0.858 436 E HN 0.715 nan 8.360 nan 0.000 0.513 437 E N 0.938 121.113 120.200 -0.042 0.000 2.028 437 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 437 E C -1.405 175.202 176.600 0.011 0.000 0.988 437 E CA 0.657 57.064 56.400 0.011 0.000 0.799 437 E CB -0.731 29.029 29.700 0.099 0.000 0.755 437 E HN 0.273 nan 8.360 nan 0.000 0.447 438 P HA 0.051 nan 4.420 nan 0.000 0.278 438 P C -0.872 176.448 177.300 0.033 0.000 1.258 438 P CA 0.049 63.176 63.100 0.044 0.000 0.811 438 P CB 0.721 32.511 31.700 0.149 0.000 1.063 439 E N 1.229 121.442 120.200 0.021 0.000 2.044 439 E HA 0.263 4.613 4.350 -0.000 0.000 0.282 439 E C -0.718 175.853 176.600 -0.049 0.000 1.031 439 E CA -0.648 55.736 56.400 -0.027 0.000 0.824 439 E CB 0.099 29.767 29.700 -0.054 0.000 1.076 439 E HN 0.300 nan 8.360 nan 0.000 0.395 440 I N 4.981 125.528 120.570 -0.039 0.000 2.325 440 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 440 I C 0.425 176.473 176.117 -0.115 0.000 1.019 440 I CA -0.069 61.201 61.300 -0.050 0.000 1.302 440 I CB 0.947 38.938 38.000 -0.015 0.000 1.401 440 I HN 0.287 nan 8.210 nan 0.000 0.485 441 R N 4.351 124.716 120.500 -0.226 0.000 2.832 441 R HA 0.822 5.162 4.340 -0.000 0.000 0.271 441 R C -0.496 175.789 176.300 -0.026 0.000 0.996 441 R CA -1.130 54.845 56.100 -0.208 0.000 0.977 441 R CB 1.526 31.559 30.300 -0.445 0.000 1.168 441 R HN 0.655 nan 8.270 nan 0.000 0.482 442 A N 1.840 124.703 122.820 0.072 0.000 2.445 442 A HA 0.141 4.461 4.320 -0.000 0.000 0.242 442 A C -0.503 177.287 177.584 0.342 0.000 1.075 442 A CA -0.156 51.980 52.037 0.165 0.000 0.777 442 A CB 0.019 19.079 19.000 0.099 0.000 1.013 442 A HN 0.616 nan 8.150 nan 0.000 0.493 443 F N 1.751 121.833 119.950 0.220 0.000 2.506 443 F HA 0.420 4.947 4.527 -0.000 0.000 0.371 443 F C -0.075 175.812 175.800 0.145 0.000 1.078 443 F CA -0.261 57.886 58.000 0.245 0.000 1.195 443 F CB 0.469 39.577 39.000 0.179 0.000 1.099 443 F HN 0.603 nan 8.300 nan 0.000 0.548 444 D N 7.796 127.843 120.400 -0.589 0.000 2.686 444 D HA 0.395 5.035 4.640 -0.000 0.000 0.249 444 D C -2.247 173.587 176.300 -0.776 0.000 1.260 444 D CA -1.933 51.695 54.000 -0.619 0.000 0.910 444 D CB 2.208 42.888 40.800 -0.200 0.000 1.323 444 D HN 0.173 nan 8.370 nan 0.000 0.561 445 P HA -0.146 nan 4.420 nan 0.000 0.216 445 P C 0.975 178.076 177.300 -0.332 0.000 1.150 445 P CA 0.778 63.567 63.100 -0.517 0.000 0.837 445 P CB 0.371 31.872 31.700 -0.331 0.000 0.786 446 E N -0.152 120.009 120.200 -0.066 0.000 2.072 446 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 446 E C 1.983 178.574 176.600 -0.014 0.000 0.985 446 E CA 1.467 57.926 56.400 0.099 0.000 0.801 446 E CB -1.094 28.682 29.700 0.126 0.000 0.750 446 E HN 0.061 nan 8.360 nan 0.000 0.452 447 A N 0.651 123.413 122.820 -0.098 0.000 1.873 447 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 447 A C 2.421 179.865 177.584 -0.234 0.000 1.186 447 A CA 1.996 53.987 52.037 -0.076 0.000 0.616 447 A CB -0.969 18.044 19.000 0.022 0.000 0.823 447 A HN 0.347 nan 8.150 nan 0.000 0.442 448 A N -0.112 122.361 122.820 -0.578 0.000 1.902 448 A HA 0.177 4.496 4.320 -0.000 0.000 0.217 448 A C 2.470 179.958 177.584 -0.159 0.000 1.181 448 A CA 2.008 53.558 52.037 -0.811 0.000 0.623 448 A CB -0.989 17.596 19.000 -0.692 0.000 0.818 448 A HN 1.083 nan 8.150 nan 0.000 0.443 449 A N -0.298 122.481 122.820 -0.069 0.000 2.019 449 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 449 A C 1.984 179.654 177.584 0.144 0.000 1.164 449 A CA 1.921 54.001 52.037 0.072 0.000 0.644 449 A CB -0.751 18.268 19.000 0.032 0.000 0.805 449 A HN 1.206 nan 8.150 nan 0.000 0.449 450 V N -3.053 116.921 119.914 0.100 0.000 3.578 450 V HA 0.229 4.349 4.120 -0.000 0.000 0.290 450 V C 0.541 176.709 176.094 0.124 0.000 1.376 450 V CA 0.292 62.659 62.300 0.111 0.000 1.083 450 V CB -0.691 31.182 31.823 0.083 0.000 0.911 450 V HN 0.384 nan 8.190 nan 0.000 0.433 451 Q N 3.007 122.890 119.800 0.139 0.000 2.286 451 Q HA 0.395 4.735 4.340 -0.000 0.000 0.267 451 Q C -2.646 173.558 176.000 0.339 0.000 1.028 451 Q CA -1.566 54.338 55.803 0.168 0.000 0.901 451 Q CB 0.878 29.601 28.738 -0.025 0.000 1.183 451 Q HN 0.378 nan 8.270 nan 0.000 0.392 452 P HA 0.193 nan 4.420 nan 0.000 0.274 452 P C -1.580 175.909 177.300 0.314 0.000 1.231 452 P CA -0.072 63.134 63.100 0.176 0.000 0.790 452 P CB 0.314 32.053 31.700 0.064 0.000 0.951 453 Y N -0.984 119.336 120.300 0.034 0.000 2.655 453 Y HA 0.752 5.302 4.550 -0.000 0.000 0.336 453 Y C -1.234 174.574 175.900 -0.155 0.000 1.154 453 Y CA -1.371 56.707 58.100 -0.036 0.000 1.055 453 Y CB 1.061 39.402 38.460 -0.199 0.000 1.295 453 Y HN 0.404 nan 8.280 nan 0.000 0.465 454 Q N -0.381 119.456 119.800 0.062 0.000 2.495 454 Q HA 0.476 4.816 4.340 -0.000 0.000 0.287 454 Q C -1.508 174.592 176.000 0.167 0.000 1.078 454 Q CA -0.656 55.145 55.803 -0.003 0.000 0.793 454 Q CB 2.196 30.928 28.738 -0.009 0.000 1.459 454 Q HN 0.654 nan 8.270 nan 0.000 0.422 455 D N -0.645 119.842 120.400 0.146 0.000 2.501 455 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 455 D C 0.310 176.717 176.300 0.177 0.000 1.202 455 D CA -0.107 54.072 54.000 0.299 0.000 0.829 455 D CB 0.413 41.413 40.800 0.332 0.000 1.023 455 D HN 0.385 nan 8.370 nan 0.000 0.499 456 Q N 0.490 120.340 119.800 0.083 0.000 2.252 456 Q HA 0.119 4.459 4.340 -0.000 0.000 0.195 456 Q C 1.185 177.161 176.000 -0.039 0.000 0.974 456 Q CA 1.319 57.133 55.803 0.018 0.000 0.846 456 Q CB -0.369 28.358 28.738 -0.019 0.000 0.943 456 Q HN 0.482 nan 8.270 nan 0.000 0.516 457 T N -1.637 112.870 114.554 -0.078 0.000 2.880 457 T HA 0.408 4.758 4.350 -0.000 0.000 0.279 457 T C 0.120 174.765 174.700 -0.093 0.000 0.990 457 T CA -0.735 61.239 62.100 -0.209 0.000 0.938 457 T CB 0.318 69.049 68.868 -0.228 0.000 1.206 457 T HN -0.075 nan 8.240 nan 0.000 0.573 458 Y N 0.700 120.913 120.300 -0.147 0.000 2.457 458 Y HA 0.335 4.885 4.550 -0.000 0.000 0.341 458 Y C 1.113 176.924 175.900 -0.149 0.000 1.240 458 Y CA -0.959 57.036 58.100 -0.175 0.000 1.437 458 Y CB -0.072 38.104 38.460 -0.473 0.000 1.328 458 Y HN 0.476 nan 8.280 nan 0.000 0.588 459 Q N 0.675 120.484 119.800 0.014 0.000 2.337 459 Q HA 0.078 4.418 4.340 -0.000 0.000 0.270 459 Q C 1.041 176.980 176.000 -0.102 0.000 1.002 459 Q CA 0.339 56.012 55.803 -0.217 0.000 0.888 459 Q CB 0.860 29.189 28.738 -0.683 0.000 1.222 459 Q HN 0.801 nan 8.270 nan 0.000 0.400 460 S N 0.616 116.282 115.700 -0.056 0.000 2.458 460 S HA 0.135 4.605 4.470 -0.000 0.000 0.223 460 S C 0.696 175.253 174.600 -0.072 0.000 1.019 460 S CA -0.127 58.090 58.200 0.028 0.000 0.937 460 S CB 0.517 63.740 63.200 0.039 0.000 0.788 460 S HN 0.273 nan 8.310 nan 0.000 0.511 461 V N 1.736 121.539 119.914 -0.184 0.000 2.588 461 V HA 0.577 4.697 4.120 -0.000 0.000 0.304 461 V C -1.518 174.391 176.094 -0.308 0.000 1.042 461 V CA -0.871 61.305 62.300 -0.206 0.000 0.877 461 V CB 1.322 33.042 31.823 -0.172 0.000 0.996 461 V HN 0.382 nan 8.190 nan 0.000 0.425 462 Y N 3.055 123.321 120.300 -0.058 0.000 2.499 462 Y HA 0.703 5.253 4.550 -0.000 0.000 0.347 462 Y C -0.603 175.204 175.900 -0.155 0.000 0.987 462 Y CA -0.991 57.143 58.100 0.057 0.000 1.044 462 Y CB 2.053 40.543 38.460 0.050 0.000 1.245 462 Y HN 0.498 nan 8.280 nan 0.000 0.461 463 F N 1.593 121.731 119.950 0.314 0.000 2.444 463 F HA 0.569 5.096 4.527 -0.000 0.000 0.342 463 F C -0.293 175.630 175.800 0.205 0.000 1.121 463 F CA -1.009 57.133 58.000 0.237 0.000 0.997 463 F CB 1.588 40.770 39.000 0.303 0.000 1.130 463 F HN 0.156 nan 8.300 nan 0.000 0.454 464 V N 4.177 124.267 119.914 0.293 0.000 2.398 464 V HA 0.623 4.743 4.120 -0.000 0.000 0.286 464 V C -0.483 175.728 176.094 0.195 0.000 1.026 464 V CA -0.382 62.021 62.300 0.172 0.000 0.868 464 V CB 1.555 33.417 31.823 0.066 0.000 0.982 464 V HN 0.816 nan 8.190 nan 0.000 0.443 465 S N 4.745 120.495 115.700 0.083 0.000 2.565 465 S HA 0.503 4.973 4.470 -0.000 0.000 0.290 465 S C 0.614 175.165 174.600 -0.081 0.000 1.150 465 S CA -0.720 57.500 58.200 0.033 0.000 1.058 465 S CB 1.760 64.859 63.200 -0.168 0.000 1.032 465 S HN 0.721 nan 8.310 nan 0.000 0.510 466 E N 1.404 121.584 120.200 -0.033 0.000 2.077 466 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 466 E C 0.916 177.421 176.600 -0.158 0.000 0.989 466 E CA 1.437 57.795 56.400 -0.068 0.000 0.800 466 E CB -0.227 29.461 29.700 -0.019 0.000 0.746 466 E HN 0.871 nan 8.360 nan 0.000 0.452 467 S N -2.246 113.323 115.700 -0.218 0.000 2.636 467 S HA 0.327 4.797 4.470 -0.000 0.000 0.268 467 S C 0.265 174.618 174.600 -0.411 0.000 1.159 467 S CA -0.744 57.261 58.200 -0.326 0.000 0.815 467 S CB -0.071 63.039 63.200 -0.149 0.000 1.130 467 S HN -0.096 nan 8.310 nan 0.000 0.471 468 F N 1.086 120.910 119.950 -0.210 0.000 2.206 468 F HA 0.141 4.668 4.527 -0.000 0.000 0.298 468 F C 3.015 178.726 175.800 -0.148 0.000 1.090 468 F CA 1.363 59.190 58.000 -0.289 0.000 1.323 468 F CB -0.718 38.110 39.000 -0.286 0.000 1.028 468 F HN 0.631 nan 8.300 nan 0.000 0.492 469 S N -0.254 115.496 115.700 0.083 0.000 2.370 469 S HA -0.270 4.200 4.470 -0.000 0.000 0.226 469 S C 1.861 176.509 174.600 0.081 0.000 1.033 469 S CA 1.893 60.140 58.200 0.079 0.000 1.011 469 S CB -0.463 62.769 63.200 0.054 0.000 0.852 469 S HN 0.494 nan 8.310 nan 0.000 0.457 470 D N 0.336 120.767 120.400 0.051 0.000 2.123 470 D HA 0.047 4.687 4.640 -0.000 0.000 0.200 470 D C 1.988 178.388 176.300 0.166 0.000 0.976 470 D CA 1.134 55.183 54.000 0.082 0.000 0.831 470 D CB -0.293 40.536 40.800 0.048 0.000 0.974 470 D HN 0.364 nan 8.370 nan 0.000 0.469 471 A N 0.415 123.325 122.820 0.151 0.000 1.933 471 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 471 A C 2.140 180.012 177.584 0.479 0.000 1.175 471 A CA 1.486 53.702 52.037 0.299 0.000 0.628 471 A CB -0.589 18.274 19.000 -0.227 0.000 0.814 471 A HN 0.196 nan 8.150 nan 0.000 0.444 472 K N -0.677 119.941 120.400 0.363 0.000 2.097 472 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 472 K C 1.228 177.988 176.600 0.268 0.000 1.050 472 K CA 1.464 58.003 56.287 0.421 0.000 0.938 472 K CB -0.133 32.547 32.500 0.300 0.000 0.718 472 K HN 0.375 nan 8.250 nan 0.000 0.442 473 D N 0.661 121.183 120.400 0.205 0.000 2.117 473 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 473 D C 1.690 178.084 176.300 0.157 0.000 0.982 473 D CA 1.117 55.205 54.000 0.147 0.000 0.828 473 D CB 0.082 40.948 40.800 0.110 0.000 0.967 473 D HN 0.178 nan 8.370 nan 0.000 0.464 474 K N 0.069 120.593 120.400 0.207 0.000 2.057 474 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 474 K C 2.061 178.784 176.600 0.205 0.000 1.049 474 K CA 0.421 56.813 56.287 0.176 0.000 0.931 474 K CB -0.170 32.436 32.500 0.177 0.000 0.714 474 K HN 0.036 nan 8.250 nan 0.000 0.440 475 L N 1.553 122.958 121.223 0.304 0.000 2.046 475 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 475 L C 2.382 179.364 176.870 0.188 0.000 1.077 475 L CA 1.577 56.569 54.840 0.254 0.000 0.747 475 L CB -0.367 41.819 42.059 0.211 0.000 0.896 475 L HN 0.043 nan 8.230 nan 0.000 0.432 476 R N -0.960 119.627 120.500 0.145 0.000 2.091 476 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 476 R C 2.117 178.466 176.300 0.082 0.000 1.136 476 R CA 1.817 57.973 56.100 0.093 0.000 0.959 476 R CB -0.270 30.077 30.300 0.078 0.000 0.856 476 R HN 0.481 nan 8.270 nan 0.000 0.437 477 S N -0.128 115.630 115.700 0.095 0.000 2.368 477 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 477 S C 1.495 176.135 174.600 0.067 0.000 1.029 477 S CA 1.240 59.479 58.200 0.066 0.000 0.988 477 S CB -0.496 62.742 63.200 0.063 0.000 0.838 477 S HN 0.492 nan 8.310 nan 0.000 0.462 478 Y N 2.428 122.728 120.300 0.001 0.000 2.163 478 Y HA -0.060 4.490 4.550 -0.000 0.000 0.288 478 Y C 2.435 178.326 175.900 -0.016 0.000 1.136 478 Y CA 1.076 59.171 58.100 -0.008 0.000 1.147 478 Y CB -0.738 37.724 38.460 0.004 0.000 0.987 478 Y HN 0.206 nan 8.280 nan 0.000 0.509 479 A N -0.351 122.548 122.820 0.132 0.000 2.019 479 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 479 A C 2.395 179.932 177.584 -0.078 0.000 1.164 479 A CA 1.854 53.909 52.037 0.030 0.000 0.644 479 A CB -1.261 17.779 19.000 0.065 0.000 0.805 479 A HN 0.617 nan 8.150 nan 0.000 0.449 480 S N 0.732 116.396 115.700 -0.061 0.000 2.423 480 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 480 S C 1.564 176.097 174.600 -0.112 0.000 1.014 480 S CA 0.906 59.062 58.200 -0.072 0.000 0.965 480 S CB -0.390 62.787 63.200 -0.038 0.000 0.785 480 S HN 0.754 nan 8.310 nan 0.000 0.495 481 R N 0.625 121.028 120.500 -0.163 0.000 2.721 481 R HA 0.490 4.830 4.340 -0.000 0.000 0.296 481 R C -0.378 175.777 176.300 -0.242 0.000 1.174 481 R CA -0.280 55.711 56.100 -0.182 0.000 1.129 481 R CB -0.543 29.656 30.300 -0.169 0.000 1.316 481 R HN 0.360 nan 8.270 nan 0.000 0.571 482 I N 1.945 122.377 120.570 -0.230 0.000 2.353 482 I HA 0.121 4.291 4.170 -0.000 0.000 0.293 482 I C 0.601 176.617 176.117 -0.169 0.000 0.992 482 I CA -0.340 60.831 61.300 -0.214 0.000 1.268 482 I CB 1.651 39.536 38.000 -0.191 0.000 1.387 482 I HN 0.396 nan 8.210 nan 0.000 0.478 483 Q N 7.381 127.098 119.800 -0.138 0.000 2.337 483 Q HA 0.268 4.608 4.340 -0.000 0.000 0.255 483 Q C -0.200 175.711 176.000 -0.149 0.000 1.205 483 Q CA 0.129 55.863 55.803 -0.114 0.000 0.902 483 Q CB 0.006 28.701 28.738 -0.073 0.000 1.433 483 Q HN 0.670 nan 8.270 nan 0.000 0.471 484 R N 2.802 123.180 120.500 -0.203 0.000 2.515 484 R HA 0.396 4.736 4.340 -0.000 0.000 0.278 484 R C -2.302 173.817 176.300 -0.300 0.000 1.107 484 R CA -1.517 54.371 56.100 -0.353 0.000 0.945 484 R CB 2.164 32.109 30.300 -0.593 0.000 1.219 484 R HN 0.544 nan 8.270 nan 0.000 0.434 485 P HA 0.139 nan 4.420 nan 0.000 0.256 485 P C -1.038 176.356 177.300 0.157 0.000 1.384 485 P CA 0.235 63.353 63.100 0.031 0.000 0.879 485 P CB -0.110 31.676 31.700 0.143 0.000 1.403 486 F N -3.717 116.236 119.950 0.006 0.000 2.817 486 F HA 0.743 5.270 4.527 -0.000 0.000 0.317 486 F C -0.985 174.807 175.800 -0.013 0.000 1.168 486 F CA -1.339 56.666 58.000 0.010 0.000 0.911 486 F CB 0.514 39.537 39.000 0.038 0.000 1.337 486 F HN -0.293 nan 8.300 nan 0.000 0.464 487 S N -0.065 115.728 115.700 0.155 0.000 2.709 487 S HA 0.932 5.402 4.470 -0.000 0.000 0.302 487 S C -1.407 173.318 174.600 0.208 0.000 1.127 487 S CA -0.103 58.122 58.200 0.041 0.000 0.905 487 S CB 1.795 64.995 63.200 -0.000 0.000 1.151 487 S HN 1.578 nan 8.310 nan 0.000 0.510 488 V N 0.205 120.175 119.914 0.093 0.000 2.962 488 V HA 0.828 4.948 4.120 -0.000 0.000 0.313 488 V C -1.097 175.025 176.094 0.046 0.000 1.099 488 V CA -0.832 61.525 62.300 0.096 0.000 0.971 488 V CB 1.590 33.445 31.823 0.053 0.000 1.028 488 V HN 0.913 nan 8.190 nan 0.000 0.430 489 K N 2.507 122.940 120.400 0.056 0.000 2.482 489 K HA 0.566 4.885 4.320 -0.000 0.000 0.251 489 K C -1.747 174.900 176.600 0.078 0.000 0.936 489 K CA -0.671 55.651 56.287 0.059 0.000 0.791 489 K CB 2.186 34.715 32.500 0.048 0.000 1.213 489 K HN 0.742 nan 8.250 nan 0.000 0.428 490 F N 3.154 123.056 119.950 -0.080 0.000 2.456 490 F HA 0.203 4.730 4.527 -0.000 0.000 0.358 490 F C 0.043 175.823 175.800 -0.033 0.000 1.095 490 F CA -0.215 57.721 58.000 -0.107 0.000 1.216 490 F CB 0.846 39.757 39.000 -0.148 0.000 1.125 490 F HN 0.470 nan 8.300 nan 0.000 0.549 491 D N 8.453 128.480 120.400 -0.622 0.000 2.467 491 D HA 0.263 4.903 4.640 -0.000 0.000 0.220 491 D C -1.879 173.939 176.300 -0.802 0.000 1.103 491 D CA -2.413 51.321 54.000 -0.444 0.000 0.886 491 D CB 1.436 42.109 40.800 -0.211 0.000 1.025 491 D HN 0.264 nan 8.370 nan 0.000 0.514 492 P HA -0.108 nan 4.420 nan 0.000 0.229 492 P C 0.928 178.050 177.300 -0.298 0.000 1.160 492 P CA 0.621 63.457 63.100 -0.440 0.000 0.777 492 P CB 0.207 31.829 31.700 -0.129 0.000 0.814 493 Y N 1.265 121.460 120.300 -0.175 0.000 2.184 493 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 493 Y C 2.642 178.491 175.900 -0.085 0.000 1.129 493 Y CA 2.224 60.269 58.100 -0.092 0.000 1.144 493 Y CB -1.282 37.135 38.460 -0.073 0.000 0.995 493 Y HN 0.077 nan 8.280 nan 0.000 0.513 494 T N -3.625 110.947 114.554 0.029 0.000 3.040 494 T HA 0.203 4.552 4.350 -0.000 0.000 0.250 494 T C 0.432 175.117 174.700 -0.026 0.000 1.058 494 T CA -0.076 62.028 62.100 0.007 0.000 0.988 494 T CB -0.288 68.583 68.868 0.006 0.000 0.993 494 T HN 0.101 nan 8.240 nan 0.000 0.519 495 L N 0.438 121.570 121.223 -0.151 0.000 3.601 495 L HA -0.062 4.278 4.340 -0.000 0.000 0.469 495 L C 0.373 177.329 176.870 0.145 0.000 1.294 495 L CA 0.657 55.460 54.840 -0.062 0.000 0.829 495 L CB -2.222 39.955 42.059 0.196 0.000 1.628 495 L HN 0.704 nan 8.230 nan 0.000 0.868 496 A N -0.253 122.507 122.820 -0.099 0.000 2.435 496 A HA 0.963 5.283 4.320 -0.000 0.000 0.296 496 A C -0.444 177.130 177.584 -0.017 0.000 1.147 496 A CA -0.659 51.438 52.037 0.099 0.000 0.775 496 A CB 1.651 20.668 19.000 0.028 0.000 1.340 496 A HN 0.113 nan 8.150 nan 0.000 0.427 497 I N 1.800 122.418 120.570 0.080 0.000 2.362 497 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 497 I C -1.065 175.086 176.117 0.056 0.000 0.994 497 I CA -0.543 60.780 61.300 0.038 0.000 1.158 497 I CB 1.280 39.316 38.000 0.059 0.000 1.315 497 I HN 0.479 nan 8.210 nan 0.000 0.451 498 D N 6.203 126.625 120.400 0.037 0.000 2.317 498 D HA 0.236 4.876 4.640 -0.000 0.000 0.234 498 D C -0.133 176.210 176.300 0.071 0.000 1.112 498 D CA -0.219 53.803 54.000 0.036 0.000 0.840 498 D CB 2.338 43.147 40.800 0.015 0.000 1.078 498 D HN 0.063 nan 8.370 nan 0.000 0.486 499 V N 4.000 123.955 119.914 0.068 0.000 2.389 499 V HA 0.124 4.244 4.120 -0.000 0.000 0.264 499 V C 0.606 176.748 176.094 0.080 0.000 1.049 499 V CA -0.490 61.865 62.300 0.092 0.000 0.932 499 V CB 0.466 32.285 31.823 -0.006 0.000 1.011 499 V HN 0.336 nan 8.190 nan 0.000 0.475 500 L N 6.097 127.399 121.223 0.132 0.000 2.328 500 L HA 0.392 4.732 4.340 -0.000 0.000 0.280 500 L C 0.521 177.477 176.870 0.144 0.000 1.111 500 L CA -0.220 54.683 54.840 0.105 0.000 0.909 500 L CB 0.237 42.348 42.059 0.086 0.000 1.277 500 L HN 0.744 nan 8.230 nan 0.000 0.433 501 D N -0.380 120.083 120.400 0.105 0.000 2.503 501 D HA 0.068 4.708 4.640 -0.000 0.000 0.218 501 D C 0.242 176.585 176.300 0.072 0.000 1.183 501 D CA -0.015 54.056 54.000 0.118 0.000 0.827 501 D CB 0.608 41.451 40.800 0.071 0.000 1.034 501 D HN 0.367 nan 8.370 nan 0.000 0.510 502 S N -1.357 114.374 115.700 0.051 0.000 2.596 502 S HA 0.536 5.006 4.470 -0.000 0.000 0.270 502 S C -2.567 172.050 174.600 0.029 0.000 1.155 502 S CA -1.018 57.203 58.200 0.035 0.000 0.827 502 S CB 2.113 65.327 63.200 0.023 0.000 1.130 502 S HN -0.299 nan 8.310 nan 0.000 0.467 503 P HA -0.131 nan 4.420 nan 0.000 0.218 503 P C 1.590 178.898 177.300 0.014 0.000 1.149 503 P CA 1.230 64.340 63.100 0.018 0.000 0.817 503 P CB -0.026 31.683 31.700 0.014 0.000 0.785 504 Q N -0.345 119.462 119.800 0.012 0.000 2.119 504 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 504 Q C 2.050 178.055 176.000 0.008 0.000 0.972 504 Q CA 1.840 57.648 55.803 0.008 0.000 0.847 504 Q CB -1.337 27.404 28.738 0.005 0.000 0.903 504 Q HN 0.158 nan 8.270 nan 0.000 0.433 505 A N 1.472 124.299 122.820 0.013 0.000 1.898 505 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 505 A C 2.449 180.044 177.584 0.018 0.000 1.181 505 A CA 1.521 53.568 52.037 0.016 0.000 0.620 505 A CB -0.677 18.337 19.000 0.024 0.000 0.819 505 A HN 0.201 nan 8.150 nan 0.000 0.442 506 V N 0.159 120.086 119.914 0.022 0.000 2.358 506 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 506 V C 2.641 178.744 176.094 0.014 0.000 1.047 506 V CA 2.098 64.411 62.300 0.021 0.000 1.035 506 V CB -0.821 31.016 31.823 0.023 0.000 0.658 506 V HN 0.653 nan 8.190 nan 0.000 0.452 507 R N 0.545 121.051 120.500 0.010 0.000 2.083 507 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 507 R C 2.529 178.830 176.300 0.002 0.000 1.137 507 R CA 2.198 58.302 56.100 0.005 0.000 0.951 507 R CB -0.288 30.014 30.300 0.004 0.000 0.851 507 R HN 0.485 nan 8.270 nan 0.000 0.434 508 R N 0.268 120.768 120.500 0.000 0.000 2.105 508 R HA -0.053 4.287 4.340 -0.000 0.000 0.239 508 R C 2.296 178.592 176.300 -0.006 0.000 1.135 508 R CA 2.001 58.097 56.100 -0.006 0.000 0.967 508 R CB -1.392 28.904 30.300 -0.007 0.000 0.861 508 R HN 0.351 nan 8.270 nan 0.000 0.442 509 S N 0.082 115.784 115.700 0.003 0.000 2.414 509 S HA -0.001 4.469 4.470 -0.000 0.000 0.227 509 S C 1.928 176.534 174.600 0.009 0.000 1.022 509 S CA 0.909 59.114 58.200 0.008 0.000 0.958 509 S CB -0.125 63.085 63.200 0.017 0.000 0.797 509 S HN 0.422 nan 8.310 nan 0.000 0.493 510 L N 2.232 123.460 121.223 0.009 0.000 2.093 510 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 510 L C 2.020 178.893 176.870 0.005 0.000 1.085 510 L CA 1.761 56.606 54.840 0.009 0.000 0.755 510 L CB -0.671 41.392 42.059 0.008 0.000 0.904 510 L HN 0.221 nan 8.230 nan 0.000 0.435 511 E N -0.782 119.417 120.200 -0.001 0.000 2.097 511 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 511 E C 2.088 178.684 176.600 -0.007 0.000 1.000 511 E CA 1.478 57.874 56.400 -0.006 0.000 0.804 511 E CB -0.534 29.158 29.700 -0.014 0.000 0.740 511 E HN 0.632 nan 8.360 nan 0.000 0.454 512 G N -0.208 108.587 108.800 -0.007 0.000 2.421 512 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 512 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 512 G C 1.665 176.575 174.900 0.017 0.000 1.171 512 G CA 0.898 45.997 45.100 -0.003 0.000 0.775 512 G HN 0.221 nan 8.290 nan 0.000 0.543 513 V N 0.605 120.531 119.914 0.021 0.000 2.332 513 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 513 V C 2.910 179.015 176.094 0.017 0.000 1.055 513 V CA 2.212 64.527 62.300 0.024 0.000 1.038 513 V CB -0.620 31.216 31.823 0.022 0.000 0.651 513 V HN 0.428 nan 8.190 nan 0.000 0.450 514 Q N -0.513 119.293 119.800 0.011 0.000 2.084 514 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 514 Q C 2.052 178.057 176.000 0.009 0.000 0.978 514 Q CA 1.815 57.621 55.803 0.006 0.000 0.844 514 Q CB -0.249 28.491 28.738 0.003 0.000 0.898 514 Q HN 0.644 nan 8.270 nan 0.000 0.426 515 D N 0.500 120.908 120.400 0.013 0.000 2.144 515 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 515 D C 1.565 177.885 176.300 0.034 0.000 0.978 515 D CA 0.947 54.959 54.000 0.021 0.000 0.833 515 D CB -0.070 40.736 40.800 0.009 0.000 0.961 515 D HN 0.299 nan 8.370 nan 0.000 0.470 516 E N 0.179 120.399 120.200 0.035 0.000 2.077 516 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 516 E C 2.257 178.876 176.600 0.031 0.000 0.989 516 E CA 0.394 56.820 56.400 0.043 0.000 0.800 516 E CB -0.041 29.687 29.700 0.047 0.000 0.746 516 E HN 0.264 nan 8.360 nan 0.000 0.452 517 L N 1.126 122.359 121.223 0.016 0.000 2.141 517 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 517 L C 2.009 178.865 176.870 -0.022 0.000 1.094 517 L CA 0.760 55.599 54.840 -0.001 0.000 0.763 517 L CB -0.262 41.793 42.059 -0.007 0.000 0.908 517 L HN 0.113 nan 8.230 nan 0.000 0.437 518 D N -0.518 119.874 120.400 -0.014 0.000 2.117 518 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 518 D C 2.083 178.391 176.300 0.014 0.000 0.987 518 D CA 1.656 55.632 54.000 -0.040 0.000 0.829 518 D CB 0.006 40.827 40.800 0.034 0.000 0.961 518 D HN 0.259 nan 8.370 nan 0.000 0.460 519 T N 1.505 116.113 114.554 0.089 0.000 2.652 519 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 519 T C 2.247 176.996 174.700 0.082 0.000 1.039 519 T CA 0.695 62.870 62.100 0.124 0.000 1.153 519 T CB -0.316 68.603 68.868 0.085 0.000 0.863 519 T HN 0.134 nan 8.240 nan 0.000 0.428 520 L N 0.669 121.911 121.223 0.032 0.000 2.083 520 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 520 L C 3.060 179.924 176.870 -0.011 0.000 1.083 520 L CA 1.156 56.005 54.840 0.016 0.000 0.752 520 L CB -0.732 41.332 42.059 0.008 0.000 0.899 520 L HN 0.249 nan 8.230 nan 0.000 0.433 521 A N -0.728 122.052 122.820 -0.068 0.000 1.902 521 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 521 A C 2.121 179.628 177.584 -0.128 0.000 1.181 521 A CA 1.344 53.304 52.037 -0.129 0.000 0.623 521 A CB -0.716 18.153 19.000 -0.219 0.000 0.818 521 A HN 0.408 nan 8.150 nan 0.000 0.443 522 H N -0.304 118.770 119.070 0.007 0.000 2.389 522 H HA -0.000 4.556 4.556 -0.000 0.000 0.299 522 H C 2.557 177.889 175.328 0.006 0.000 1.081 522 H CA 1.265 57.317 56.048 0.006 0.000 1.345 522 H CB -0.574 29.192 29.762 0.006 0.000 1.393 522 H HN 0.528 nan 8.280 nan 0.000 0.520 523 A N 1.275 124.161 122.820 0.111 0.000 1.883 523 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 523 A C 2.684 180.294 177.584 0.042 0.000 1.186 523 A CA 1.280 53.356 52.037 0.064 0.000 0.624 523 A CB -0.953 18.075 19.000 0.047 0.000 0.822 523 A HN 0.292 nan 8.150 nan 0.000 0.444 524 L N -0.578 120.661 121.223 0.027 0.000 2.131 524 L HA -0.166 4.173 4.340 -0.000 0.000 0.210 524 L C 3.233 180.115 176.870 0.020 0.000 1.092 524 L CA 1.297 56.146 54.840 0.015 0.000 0.759 524 L CB -0.482 41.578 42.059 0.001 0.000 0.903 524 L HN 0.534 nan 8.230 nan 0.000 0.435 525 S N 0.021 115.740 115.700 0.031 0.000 2.406 525 S HA 0.022 4.492 4.470 -0.000 0.000 0.228 525 S C 2.193 176.818 174.600 0.041 0.000 1.020 525 S CA 1.154 59.377 58.200 0.039 0.000 0.965 525 S CB -0.325 62.913 63.200 0.064 0.000 0.798 525 S HN 0.337 nan 8.310 nan 0.000 0.488 526 A N 0.956 123.804 122.820 0.047 0.000 1.929 526 A HA 0.192 4.512 4.320 -0.000 0.000 0.216 526 A C 2.075 179.673 177.584 0.024 0.000 1.176 526 A CA 1.150 53.208 52.037 0.035 0.000 0.628 526 A CB -0.429 18.593 19.000 0.038 0.000 0.816 526 A HN 0.536 nan 8.150 nan 0.000 0.444 527 I N 0.098 120.681 120.570 0.022 0.000 2.617 527 I HA -0.014 4.156 4.170 -0.000 0.000 0.256 527 I C 1.872 177.997 176.117 0.014 0.000 1.167 527 I CA 0.225 61.535 61.300 0.016 0.000 1.469 527 I CB -0.630 37.379 38.000 0.015 0.000 1.098 527 I HN 0.323 nan 8.210 nan 0.000 0.436 528 G N 0.000 108.809 108.800 0.015 0.000 5.446 528 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 528 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 528 G CA 0.000 45.107 45.100 0.012 0.000 0.502 528 G HN 0.000 nan 8.290 nan 0.000 0.925