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 1ogu_1_D DATA FIRST_RESID 178 DATA SEQUENCE YHEDIHTYLR EMEVKCKPKV GYMKKQPDIT NSMRAILVDW LVEVGEEYKL DATA SEQUENCE QNETLHLAVN YIDRFLSSMS VLRGKLQLVG TAAMLLASKF EEIYPPEVAE DATA SEQUENCE FVYITDDTYT KKQVLRMEHL VLKVLTFDLA APTVNQFLTQ YFLHQQPANC DATA SEQUENCE KVESLAMFLG ELSLIDADPY LKYLPSVIAG AAFHLALYTV TGQSWPESLI DATA SEQUENCE RKTGYTLESL KPCLMDLHQT YLKAPQHAQQ SIREKYKNSK YHGVSLLNPP DATA SEQUENCE ETLNL 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 178 Y HA 0.000 nan 4.550 nan 0.000 0.201 178 Y C 0.000 175.931 175.900 0.052 0.000 1.272 178 Y CA 0.000 58.136 58.100 0.060 0.000 1.940 178 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 179 H N 0.123 119.280 119.070 0.144 0.000 2.460 179 H HA -0.124 4.432 4.556 0.000 0.000 0.297 179 H C 1.270 176.693 175.328 0.159 0.000 1.103 179 H CA 2.200 58.326 56.048 0.131 0.000 1.292 179 H CB 0.197 30.009 29.762 0.084 0.000 1.376 179 H HN 0.438 nan 8.280 nan 0.000 0.531 180 E N 0.513 120.436 120.200 -0.461 0.000 2.127 180 E HA -0.022 4.328 4.350 0.000 0.000 0.191 180 E C 1.788 178.401 176.600 0.022 0.000 0.964 180 E CA 0.605 56.863 56.400 -0.236 0.000 0.832 180 E CB 0.156 29.641 29.700 -0.358 0.000 0.790 180 E HN 0.316 nan 8.360 nan 0.000 0.465 181 D N 0.353 120.772 120.400 0.031 0.000 2.103 181 D HA -0.187 4.453 4.640 0.000 0.000 0.190 181 D C 1.894 178.280 176.300 0.144 0.000 0.997 181 D CA 1.208 55.270 54.000 0.104 0.000 0.833 181 D CB -0.251 40.639 40.800 0.149 0.000 0.961 181 D HN 0.209 nan 8.370 nan 0.000 0.447 182 I N -0.014 120.647 120.570 0.152 0.000 2.151 182 I HA -0.331 3.839 4.170 0.000 0.000 0.243 182 I C 2.356 178.574 176.117 0.169 0.000 1.080 182 I CA 1.399 62.791 61.300 0.153 0.000 1.339 182 I CB -0.310 37.767 38.000 0.129 0.000 1.039 182 I HN 0.136 nan 8.210 nan 0.000 0.409 183 H N 0.677 119.806 119.070 0.099 0.000 2.293 183 H HA -0.160 4.396 4.556 0.000 0.000 0.300 183 H C 2.277 177.703 175.328 0.162 0.000 1.082 183 H CA 2.453 58.576 56.048 0.126 0.000 1.308 183 H CB -0.291 29.555 29.762 0.141 0.000 1.375 183 H HN 0.097 nan 8.280 nan 0.000 0.495 184 T N 0.022 114.636 114.554 0.099 0.000 2.653 184 T HA -0.280 4.071 4.350 0.000 0.000 0.268 184 T C 1.596 176.331 174.700 0.059 0.000 1.035 184 T CA 1.812 63.946 62.100 0.058 0.000 1.154 184 T CB -0.811 68.128 68.868 0.117 0.000 0.862 184 T HN 0.440 nan 8.240 nan 0.000 0.441 185 Y N 1.685 121.980 120.300 -0.008 0.000 2.128 185 Y HA -0.132 4.418 4.550 0.000 0.000 0.284 185 Y C 2.102 177.994 175.900 -0.013 0.000 1.154 185 Y CA 1.155 59.252 58.100 -0.004 0.000 1.149 185 Y CB -0.636 37.825 38.460 0.001 0.000 0.976 185 Y HN 0.149 nan 8.280 nan 0.000 0.505 186 L N -0.404 120.775 121.223 -0.073 0.000 2.012 186 L HA -0.298 4.042 4.340 0.000 0.000 0.210 186 L C 2.699 179.556 176.870 -0.021 0.000 1.073 186 L CA 1.477 56.221 54.840 -0.160 0.000 0.748 186 L CB -0.626 41.261 42.059 -0.286 0.000 0.891 186 L HN 0.143 nan 8.230 nan 0.000 0.431 187 R N 0.105 120.630 120.500 0.042 0.000 2.117 187 R HA -0.230 4.110 4.340 0.000 0.000 0.243 187 R C 2.054 178.346 176.300 -0.014 0.000 1.143 187 R CA 1.607 57.737 56.100 0.050 0.000 0.968 187 R CB -0.653 29.604 30.300 -0.072 0.000 0.863 187 R HN 0.539 nan 8.270 nan 0.000 0.444 188 E N -0.219 119.933 120.200 -0.079 0.000 2.072 188 E HA -0.136 4.214 4.350 0.000 0.000 0.191 188 E C 1.691 178.196 176.600 -0.158 0.000 0.985 188 E CA 0.868 57.207 56.400 -0.102 0.000 0.801 188 E CB 0.146 29.793 29.700 -0.087 0.000 0.750 188 E HN 0.063 nan 8.360 nan 0.000 0.452 189 M N 1.029 120.451 119.600 -0.297 0.000 2.254 189 M HA -0.100 4.380 4.480 0.000 0.000 0.265 189 M C 2.114 178.357 176.300 -0.094 0.000 1.066 189 M CA 1.377 56.524 55.300 -0.255 0.000 1.123 189 M CB -0.941 31.418 32.600 -0.402 0.000 1.388 189 M HN 0.259 nan 8.290 nan 0.000 0.425 190 E N 0.044 120.226 120.200 -0.029 0.000 2.267 190 E HA -0.134 4.216 4.350 0.000 0.000 0.197 190 E C 1.675 178.295 176.600 0.035 0.000 0.998 190 E CA 1.340 57.773 56.400 0.055 0.000 0.830 190 E CB -0.317 29.486 29.700 0.170 0.000 0.751 190 E HN 0.271 nan 8.360 nan 0.000 0.491 191 V N 0.984 120.904 119.914 0.010 0.000 2.488 191 V HA -0.143 3.977 4.120 0.000 0.000 0.246 191 V C 2.133 178.230 176.094 0.004 0.000 1.046 191 V CA 1.922 64.229 62.300 0.011 0.000 1.053 191 V CB -0.265 31.562 31.823 0.007 0.000 0.679 191 V HN 0.221 nan 8.190 nan 0.000 0.458 192 K N -0.747 119.646 120.400 -0.011 0.000 2.228 192 K HA -0.028 4.293 4.320 0.000 0.000 0.202 192 K C 1.659 178.259 176.600 0.001 0.000 1.051 192 K CA 1.208 57.489 56.287 -0.009 0.000 0.960 192 K CB -0.133 32.354 32.500 -0.022 0.000 0.743 192 K HN 0.437 nan 8.250 nan 0.000 0.458 193 C N 1.478 120.782 119.300 0.006 0.000 2.754 193 C HA 0.173 4.633 4.460 0.000 0.000 0.276 193 C C 0.707 175.721 174.990 0.040 0.000 1.264 193 C CA -0.900 58.132 59.018 0.023 0.000 1.700 193 C CB -1.116 26.640 27.740 0.028 0.000 1.885 193 C HN 0.250 nan 8.230 nan 0.000 0.607 194 K N 2.698 123.121 120.400 0.038 0.000 2.379 194 K HA 0.204 4.524 4.320 0.000 0.000 0.284 194 K C -2.240 174.392 176.600 0.053 0.000 1.044 194 K CA -0.828 55.489 56.287 0.051 0.000 0.974 194 K CB 0.570 33.096 32.500 0.043 0.000 0.962 194 K HN 0.110 nan 8.250 nan 0.000 0.474 195 P HA -0.014 nan 4.420 nan 0.000 0.272 195 P C -1.317 176.046 177.300 0.105 0.000 1.240 195 P CA -0.275 62.880 63.100 0.092 0.000 0.791 195 P CB 0.390 32.183 31.700 0.155 0.000 0.978 196 K N 0.818 121.290 120.400 0.121 0.000 2.383 196 K HA 0.111 4.431 4.320 0.000 0.000 0.286 196 K C 0.640 177.337 176.600 0.162 0.000 1.051 196 K CA -0.316 56.041 56.287 0.117 0.000 0.974 196 K CB 0.103 32.658 32.500 0.092 0.000 0.968 196 K HN 0.059 nan 8.250 nan 0.000 0.475 197 V N 3.886 123.840 119.914 0.066 0.000 2.332 197 V HA -0.177 3.943 4.120 0.000 0.000 0.248 197 V C 1.678 177.750 176.094 -0.037 0.000 1.055 197 V CA 2.168 64.472 62.300 0.006 0.000 1.038 197 V CB -0.554 31.245 31.823 -0.039 0.000 0.651 197 V HN 1.036 nan 8.190 nan 0.000 0.450 198 G N -1.341 107.451 108.800 -0.014 0.000 3.702 198 G HA2 0.106 4.066 3.960 0.000 0.000 0.288 198 G HA3 0.106 4.066 3.960 0.000 0.000 0.288 198 G C 0.809 175.691 174.900 -0.030 0.000 1.193 198 G CA 0.189 45.258 45.100 -0.052 0.000 0.952 198 G HN 0.645 nan 8.290 nan 0.000 0.544 199 Y N -0.927 119.368 120.300 -0.007 0.000 2.293 199 Y HA 0.038 4.588 4.550 0.000 0.000 0.291 199 Y C 2.193 178.093 175.900 0.001 0.000 1.137 199 Y CA 1.112 59.210 58.100 -0.004 0.000 1.202 199 Y CB -0.276 38.184 38.460 0.001 0.000 0.990 199 Y HN 0.210 nan 8.280 nan 0.000 0.537 200 M N 1.204 120.640 119.600 -0.274 0.000 2.296 200 M HA -0.059 4.421 4.480 0.000 0.000 0.265 200 M C 1.757 178.044 176.300 -0.022 0.000 1.064 200 M CA 1.554 56.790 55.300 -0.107 0.000 1.109 200 M CB -0.351 32.093 32.600 -0.260 0.000 1.396 200 M HN 0.187 nan 8.290 nan 0.000 0.430 201 K N -0.636 119.737 120.400 -0.045 0.000 2.360 201 K HA -0.180 4.140 4.320 0.000 0.000 0.201 201 K C 1.439 178.047 176.600 0.013 0.000 1.046 201 K CA 1.062 57.339 56.287 -0.018 0.000 0.940 201 K CB -0.050 32.433 32.500 -0.028 0.000 0.748 201 K HN 0.322 nan 8.250 nan 0.000 0.465 202 K N -0.053 120.373 120.400 0.044 0.000 2.358 202 K HA 0.081 4.401 4.320 0.000 0.000 0.200 202 K C -0.100 176.533 176.600 0.056 0.000 1.030 202 K CA -0.005 56.310 56.287 0.048 0.000 1.097 202 K CB 0.811 33.343 32.500 0.053 0.000 0.862 202 K HN -0.023 nan 8.250 nan 0.000 0.534 203 Q N 1.048 120.896 119.800 0.079 0.000 2.360 203 Q HA 0.133 4.473 4.340 0.000 0.000 0.254 203 Q C -2.050 173.980 176.000 0.050 0.000 0.975 203 Q CA -1.733 54.117 55.803 0.077 0.000 0.912 203 Q CB 1.376 30.190 28.738 0.127 0.000 1.212 203 Q HN 0.038 nan 8.270 nan 0.000 0.452 204 P HA -0.109 nan 4.420 nan 0.000 0.219 204 P C 0.453 177.769 177.300 0.026 0.000 1.150 204 P CA 1.080 64.195 63.100 0.024 0.000 0.814 204 P CB 0.566 32.277 31.700 0.018 0.000 0.787 205 D N -0.871 119.549 120.400 0.034 0.000 2.355 205 D HA 0.113 4.753 4.640 0.000 0.000 0.206 205 D C 0.983 177.307 176.300 0.041 0.000 1.010 205 D CA 0.105 54.125 54.000 0.034 0.000 0.875 205 D CB 0.181 41.001 40.800 0.034 0.000 0.966 205 D HN 0.207 nan 8.370 nan 0.000 0.512 206 I N -2.030 118.574 120.570 0.055 0.000 3.023 206 I HA 0.648 4.818 4.170 0.000 0.000 0.312 206 I C -0.268 175.882 176.117 0.055 0.000 1.056 206 I CA -0.831 60.507 61.300 0.063 0.000 1.033 206 I CB 2.195 40.249 38.000 0.090 0.000 1.233 206 I HN -0.197 nan 8.210 nan 0.000 0.462 207 T N -1.589 112.994 114.554 0.048 0.000 2.864 207 T HA 0.342 4.692 4.350 0.000 0.000 0.299 207 T C 0.351 175.064 174.700 0.020 0.000 1.166 207 T CA -0.794 61.319 62.100 0.022 0.000 1.007 207 T CB 1.486 70.362 68.868 0.014 0.000 1.219 207 T HN 0.605 nan 8.240 nan 0.000 0.506 208 N N 0.966 119.659 118.700 -0.012 0.000 2.184 208 N HA -0.153 4.587 4.740 0.000 0.000 0.190 208 N C 2.026 177.555 175.510 0.031 0.000 1.011 208 N CA 1.762 54.808 53.050 -0.007 0.000 0.867 208 N CB -0.662 37.805 38.487 -0.033 0.000 0.993 208 N HN 0.698 nan 8.380 nan 0.000 0.433 209 S N 0.762 116.478 115.700 0.027 0.000 2.348 209 S HA -0.111 4.359 4.470 0.000 0.000 0.221 209 S C 1.936 176.569 174.600 0.056 0.000 1.033 209 S CA 1.266 59.489 58.200 0.039 0.000 1.010 209 S CB -0.129 63.084 63.200 0.022 0.000 0.891 209 S HN 0.257 nan 8.310 nan 0.000 0.442 210 M N 0.940 120.570 119.600 0.050 0.000 2.108 210 M HA -0.127 4.353 4.480 0.000 0.000 0.261 210 M C 2.571 178.917 176.300 0.078 0.000 1.066 210 M CA 1.935 57.269 55.300 0.057 0.000 1.107 210 M CB -0.655 31.976 32.600 0.052 0.000 1.356 210 M HN 0.360 nan 8.290 nan 0.000 0.406 211 R N 0.908 121.460 120.500 0.087 0.000 2.096 211 R HA -0.129 4.211 4.340 0.000 0.000 0.235 211 R C 2.166 178.529 176.300 0.105 0.000 1.127 211 R CA 1.588 57.753 56.100 0.109 0.000 0.968 211 R CB -0.225 30.146 30.300 0.119 0.000 0.861 211 R HN 0.396 nan 8.270 nan 0.000 0.440 212 A N 1.299 124.179 122.820 0.098 0.000 1.930 212 A HA -0.079 4.241 4.320 0.000 0.000 0.217 212 A C 2.137 179.786 177.584 0.109 0.000 1.175 212 A CA 1.172 53.273 52.037 0.107 0.000 0.627 212 A CB -0.392 18.700 19.000 0.152 0.000 0.815 212 A HN 0.338 nan 8.150 nan 0.000 0.443 213 I N -0.768 119.867 120.570 0.108 0.000 2.163 213 I HA -0.247 3.923 4.170 0.000 0.000 0.243 213 I C 2.508 178.719 176.117 0.155 0.000 1.085 213 I CA 1.507 62.874 61.300 0.112 0.000 1.347 213 I CB -0.588 37.457 38.000 0.075 0.000 1.044 213 I HN 0.390 nan 8.210 nan 0.000 0.408 214 L N 0.873 122.187 121.223 0.151 0.000 1.994 214 L HA -0.144 4.196 4.340 0.000 0.000 0.208 214 L C 2.431 179.460 176.870 0.264 0.000 1.071 214 L CA 1.739 56.713 54.840 0.223 0.000 0.745 214 L CB -0.465 41.698 42.059 0.173 0.000 0.892 214 L HN -0.066 nan 8.230 nan 0.000 0.431 215 V N -0.132 119.876 119.914 0.157 0.000 2.490 215 V HA -0.311 3.809 4.120 0.000 0.000 0.250 215 V C 2.243 178.384 176.094 0.079 0.000 1.061 215 V CA 1.981 64.337 62.300 0.092 0.000 1.064 215 V CB -0.762 31.083 31.823 0.037 0.000 0.670 215 V HN 0.609 nan 8.190 nan 0.000 0.461 216 D N -1.211 119.252 120.400 0.106 0.000 2.097 216 D HA -0.273 4.367 4.640 0.000 0.000 0.195 216 D C 1.900 178.290 176.300 0.149 0.000 0.989 216 D CA 1.541 55.595 54.000 0.090 0.000 0.827 216 D CB -0.233 40.623 40.800 0.092 0.000 0.966 216 D HN 0.539 nan 8.370 nan 0.000 0.456 217 W N 0.948 122.267 121.300 0.031 0.000 2.350 217 W HA -0.121 4.539 4.660 0.000 0.000 0.289 217 W C 1.531 178.085 176.519 0.057 0.000 1.215 217 W CA 1.168 58.541 57.345 0.045 0.000 1.236 217 W CB -0.302 29.189 29.460 0.052 0.000 1.130 217 W HN 0.061 nan 8.180 nan 0.000 0.541 218 L N -0.241 120.945 121.223 -0.060 0.000 2.131 218 L HA -0.231 4.109 4.340 0.000 0.000 0.210 218 L C 2.277 179.026 176.870 -0.202 0.000 1.092 218 L CA 1.059 55.743 54.840 -0.259 0.000 0.759 218 L CB -1.118 40.891 42.059 -0.083 0.000 0.903 218 L HN -0.132 nan 8.230 nan 0.000 0.435 219 V N -0.163 119.689 119.914 -0.103 0.000 2.295 219 V HA -0.252 3.868 4.120 0.000 0.000 0.246 219 V C 2.382 178.436 176.094 -0.066 0.000 1.049 219 V CA 1.785 64.048 62.300 -0.061 0.000 1.024 219 V CB -0.555 31.254 31.823 -0.023 0.000 0.648 219 V HN 0.474 nan 8.190 nan 0.000 0.447 220 E N 0.306 120.457 120.200 -0.081 0.000 2.023 220 E HA -0.214 4.136 4.350 0.000 0.000 0.196 220 E C 2.292 178.812 176.600 -0.132 0.000 1.003 220 E CA 1.768 58.122 56.400 -0.077 0.000 0.809 220 E CB -0.512 29.165 29.700 -0.040 0.000 0.755 220 E HN 0.450 nan 8.360 nan 0.000 0.449 221 V N 1.357 121.088 119.914 -0.306 0.000 2.278 221 V HA -0.283 3.837 4.120 0.000 0.000 0.251 221 V C 2.438 178.512 176.094 -0.034 0.000 1.062 221 V CA 2.164 64.318 62.300 -0.243 0.000 1.038 221 V CB -1.196 30.302 31.823 -0.543 0.000 0.646 221 V HN 0.477 nan 8.190 nan 0.000 0.447 222 G N -1.133 107.634 108.800 -0.056 0.000 2.443 222 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 222 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 222 G C 1.509 176.434 174.900 0.042 0.000 1.131 222 G CA 0.584 45.695 45.100 0.019 0.000 0.775 222 G HN 0.483 nan 8.290 nan 0.000 0.547 223 E N 0.383 120.588 120.200 0.008 0.000 2.060 223 E HA -0.012 4.338 4.350 0.000 0.000 0.189 223 E C 2.331 178.910 176.600 -0.035 0.000 0.974 223 E CA 0.832 57.236 56.400 0.006 0.000 0.808 223 E CB -0.389 29.313 29.700 0.003 0.000 0.768 223 E HN 0.430 nan 8.360 nan 0.000 0.453 224 E N 0.086 120.238 120.200 -0.080 0.000 2.147 224 E HA -0.202 4.148 4.350 0.000 0.000 0.199 224 E C 0.985 177.349 176.600 -0.394 0.000 1.005 224 E CA 1.404 57.663 56.400 -0.235 0.000 0.810 224 E CB -0.276 29.262 29.700 -0.270 0.000 0.736 224 E HN 0.342 nan 8.360 nan 0.000 0.460 225 Y N -0.280 119.988 120.300 -0.053 0.000 2.507 225 Y HA 0.343 4.893 4.550 0.000 0.000 0.254 225 Y C -0.053 175.835 175.900 -0.020 0.000 1.171 225 Y CA -0.130 57.938 58.100 -0.055 0.000 1.238 225 Y CB 0.453 38.850 38.460 -0.104 0.000 1.148 225 Y HN -0.155 nan 8.280 nan 0.000 0.525 226 K N 0.963 121.411 120.400 0.081 0.000 3.148 226 K HA -0.208 4.112 4.320 0.000 0.000 0.267 226 K C -0.741 175.922 176.600 0.105 0.000 0.996 226 K CA 0.253 56.583 56.287 0.072 0.000 0.737 226 K CB -1.878 30.646 32.500 0.040 0.000 1.308 226 K HN 0.364 nan 8.250 nan 0.000 0.470 227 L N 1.280 122.574 121.223 0.118 0.000 2.395 227 L HA 0.125 4.465 4.340 0.000 0.000 0.269 227 L C 1.321 178.258 176.870 0.111 0.000 1.133 227 L CA -0.704 54.206 54.840 0.117 0.000 0.812 227 L CB 0.516 42.643 42.059 0.113 0.000 1.125 227 L HN 0.138 nan 8.230 nan 0.000 0.452 228 Q N 1.570 121.435 119.800 0.108 0.000 2.386 228 Q HA -0.038 4.302 4.340 0.000 0.000 0.282 228 Q C 0.601 176.674 176.000 0.122 0.000 1.050 228 Q CA 0.095 55.965 55.803 0.111 0.000 0.918 228 Q CB 0.398 29.191 28.738 0.093 0.000 1.266 228 Q HN 0.484 nan 8.270 nan 0.000 0.423 229 N N 1.722 120.510 118.700 0.148 0.000 2.223 229 N HA -0.179 4.561 4.740 0.000 0.000 0.185 229 N C 1.423 177.055 175.510 0.202 0.000 1.016 229 N CA 0.920 54.081 53.050 0.186 0.000 0.863 229 N CB 0.052 38.674 38.487 0.224 0.000 0.983 229 N HN 0.547 nan 8.380 nan 0.000 0.429 230 E N 0.663 120.929 120.200 0.110 0.000 2.070 230 E HA -0.134 4.216 4.350 0.000 0.000 0.197 230 E C 1.511 178.160 176.600 0.083 0.000 1.004 230 E CA 1.705 58.142 56.400 0.062 0.000 0.805 230 E CB -0.578 29.144 29.700 0.037 0.000 0.744 230 E HN 0.259 nan 8.360 nan 0.000 0.451 231 T N 1.503 116.107 114.554 0.084 0.000 2.699 231 T HA -0.165 4.185 4.350 0.000 0.000 0.268 231 T C 1.751 176.457 174.700 0.010 0.000 1.036 231 T CA 1.283 63.417 62.100 0.057 0.000 1.147 231 T CB -0.361 68.558 68.868 0.085 0.000 0.862 231 T HN 0.186 nan 8.240 nan 0.000 0.446 232 L N 0.250 121.500 121.223 0.045 0.000 2.056 232 L HA -0.138 4.202 4.340 0.000 0.000 0.207 232 L C 2.541 179.369 176.870 -0.070 0.000 1.078 232 L CA 1.843 56.674 54.840 -0.015 0.000 0.749 232 L CB -0.520 41.533 42.059 -0.011 0.000 0.901 232 L HN 0.451 nan 8.230 nan 0.000 0.433 233 H N -0.392 118.629 119.070 -0.081 0.000 2.357 233 H HA -0.131 4.425 4.556 0.000 0.000 0.301 233 H C 2.413 177.632 175.328 -0.182 0.000 1.082 233 H CA 1.412 57.402 56.048 -0.097 0.000 1.342 233 H CB 0.187 29.908 29.762 -0.068 0.000 1.389 233 H HN 0.368 nan 8.280 nan 0.000 0.511 234 L N 0.319 121.460 121.223 -0.136 0.000 2.017 234 L HA -0.173 4.168 4.340 0.000 0.000 0.208 234 L C 2.987 179.335 176.870 -0.870 0.000 1.073 234 L CA 0.925 55.460 54.840 -0.509 0.000 0.745 234 L CB -0.490 41.263 42.059 -0.509 0.000 0.894 234 L HN 0.223 nan 8.230 nan 0.000 0.432 235 A N -0.343 122.175 122.820 -0.505 0.000 1.892 235 A HA -0.196 4.124 4.320 0.000 0.000 0.218 235 A C 2.321 179.787 177.584 -0.196 0.000 1.188 235 A CA 2.133 53.975 52.037 -0.325 0.000 0.631 235 A CB -0.934 17.990 19.000 -0.127 0.000 0.822 235 A HN 0.220 nan 8.150 nan 0.000 0.447 236 V N 1.243 121.065 119.914 -0.153 0.000 2.343 236 V HA -0.265 3.855 4.120 0.000 0.000 0.247 236 V C 2.548 178.630 176.094 -0.019 0.000 1.051 236 V CA 2.100 64.365 62.300 -0.059 0.000 1.036 236 V CB -0.977 30.801 31.823 -0.074 0.000 0.654 236 V HN 0.794 nan 8.190 nan 0.000 0.451 237 N N -0.224 118.432 118.700 -0.074 0.000 2.104 237 N HA -0.229 4.511 4.740 0.000 0.000 0.190 237 N C 1.965 177.552 175.510 0.129 0.000 1.024 237 N CA 1.847 54.903 53.050 0.010 0.000 0.853 237 N CB -0.190 38.277 38.487 -0.032 0.000 1.008 237 N HN 0.482 nan 8.380 nan 0.000 0.424 238 Y N 1.296 121.582 120.300 -0.023 0.000 2.181 238 Y HA -0.060 4.490 4.550 0.000 0.000 0.288 238 Y C 2.510 178.409 175.900 -0.002 0.000 1.146 238 Y CA 0.379 58.457 58.100 -0.036 0.000 1.164 238 Y CB -0.883 37.528 38.460 -0.082 0.000 0.982 238 Y HN 0.041 nan 8.280 nan 0.000 0.515 239 I N -0.010 120.647 120.570 0.146 0.000 2.179 239 I HA -0.274 3.896 4.170 0.000 0.000 0.242 239 I C 2.025 178.198 176.117 0.092 0.000 1.088 239 I CA 1.589 62.949 61.300 0.101 0.000 1.357 239 I CB -0.367 37.682 38.000 0.082 0.000 1.051 239 I HN 0.080 nan 8.210 nan 0.000 0.409 240 D N 0.628 121.081 120.400 0.089 0.000 2.144 240 D HA -0.139 4.501 4.640 0.000 0.000 0.199 240 D C 2.384 178.624 176.300 -0.101 0.000 0.984 240 D CA 1.154 55.178 54.000 0.039 0.000 0.834 240 D CB -0.185 40.739 40.800 0.207 0.000 0.955 240 D HN 0.298 nan 8.370 nan 0.000 0.465 241 R N -0.357 120.153 120.500 0.016 0.000 2.075 241 R HA -0.062 4.278 4.340 0.000 0.000 0.232 241 R C 2.248 178.510 176.300 -0.064 0.000 1.126 241 R CA 0.598 56.688 56.100 -0.017 0.000 0.963 241 R CB -0.446 29.876 30.300 0.037 0.000 0.858 241 R HN 0.142 nan 8.270 nan 0.000 0.435 242 F N 1.356 121.223 119.950 -0.138 0.000 2.069 242 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 242 F C 1.760 177.434 175.800 -0.210 0.000 1.113 242 F CA 1.562 59.474 58.000 -0.147 0.000 1.214 242 F CB -0.088 38.849 39.000 -0.106 0.000 0.978 242 F HN -0.101 nan 8.300 nan 0.000 0.474 243 L N -0.839 120.314 121.223 -0.116 0.000 2.376 243 L HA -0.137 4.203 4.340 0.000 0.000 0.219 243 L C 2.262 178.765 176.870 -0.613 0.000 1.133 243 L CA 0.718 55.361 54.840 -0.329 0.000 0.816 243 L CB -0.763 41.101 42.059 -0.326 0.000 0.933 243 L HN 0.059 nan 8.230 nan 0.000 0.449 244 S N -0.505 114.797 115.700 -0.664 0.000 2.507 244 S HA -0.097 4.373 4.470 0.000 0.000 0.235 244 S C 1.757 176.222 174.600 -0.225 0.000 0.988 244 S CA 1.374 59.342 58.200 -0.387 0.000 0.944 244 S CB -0.027 63.041 63.200 -0.220 0.000 0.762 244 S HN 0.658 nan 8.310 nan 0.000 0.526 245 S N -1.180 114.347 115.700 -0.289 0.000 2.817 245 S HA 0.406 4.876 4.470 0.000 0.000 0.262 245 S C 0.018 174.422 174.600 -0.327 0.000 1.051 245 S CA -0.561 57.487 58.200 -0.254 0.000 1.185 245 S CB 0.331 63.397 63.200 -0.223 0.000 1.152 245 S HN 0.099 nan 8.310 nan 0.000 0.653 246 M N 2.747 122.082 119.600 -0.442 0.000 2.259 246 M HA 0.488 4.968 4.480 0.000 0.000 0.304 246 M C -0.447 175.728 176.300 -0.208 0.000 1.019 246 M CA -0.297 54.755 55.300 -0.414 0.000 0.922 246 M CB 1.673 33.796 32.600 -0.794 0.000 1.600 246 M HN 0.287 nan 8.290 nan 0.000 0.433 247 S N 3.003 118.637 115.700 -0.110 0.000 2.523 247 S HA 0.686 5.156 4.470 0.000 0.000 0.275 247 S C -0.704 173.904 174.600 0.013 0.000 1.281 247 S CA -0.386 57.795 58.200 -0.031 0.000 1.050 247 S CB 0.561 63.745 63.200 -0.026 0.000 0.937 247 S HN 0.535 nan 8.310 nan 0.000 0.492 248 V N 5.658 125.603 119.914 0.051 0.000 2.686 248 V HA 0.400 4.520 4.120 0.000 0.000 0.306 248 V C -0.155 175.979 176.094 0.066 0.000 1.065 248 V CA -0.864 61.485 62.300 0.081 0.000 0.894 248 V CB 1.851 33.755 31.823 0.136 0.000 1.004 248 V HN 0.934 nan 8.190 nan 0.000 0.424 249 L N 4.050 125.307 121.223 0.056 0.000 2.453 249 L HA 0.440 4.780 4.340 0.000 0.000 0.261 249 L C 1.967 178.870 176.870 0.055 0.000 1.179 249 L CA -0.333 54.536 54.840 0.049 0.000 0.813 249 L CB 0.474 42.557 42.059 0.041 0.000 1.110 249 L HN 0.829 nan 8.230 nan 0.000 0.466 250 R N 1.413 121.941 120.500 0.046 0.000 2.159 250 R HA -0.127 4.213 4.340 0.000 0.000 0.237 250 R C 1.528 177.858 176.300 0.051 0.000 1.131 250 R CA 1.645 57.771 56.100 0.045 0.000 0.982 250 R CB -0.537 29.782 30.300 0.032 0.000 0.868 250 R HN 0.889 nan 8.270 nan 0.000 0.453 251 G N 0.545 109.378 108.800 0.056 0.000 2.559 251 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 251 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 251 G C 1.122 176.123 174.900 0.168 0.000 1.126 251 G CA 0.224 45.372 45.100 0.079 0.000 0.778 251 G HN 0.192 nan 8.290 nan 0.000 0.543 252 K N -0.568 119.904 120.400 0.120 0.000 2.402 252 K HA 0.272 4.592 4.320 0.000 0.000 0.203 252 K C 1.823 178.428 176.600 0.008 0.000 1.077 252 K CA -0.460 55.871 56.287 0.074 0.000 1.051 252 K CB 0.153 32.671 32.500 0.030 0.000 0.907 252 K HN 0.245 nan 8.250 nan 0.000 0.554 253 L N 2.336 123.591 121.223 0.053 0.000 1.971 253 L HA -0.231 4.109 4.340 0.000 0.000 0.215 253 L C 2.430 179.312 176.870 0.020 0.000 1.072 253 L CA 2.107 56.972 54.840 0.042 0.000 0.758 253 L CB -0.560 41.536 42.059 0.062 0.000 0.889 253 L HN 0.262 nan 8.230 nan 0.000 0.433 254 Q N -1.386 118.442 119.800 0.046 0.000 2.197 254 Q HA -0.258 4.082 4.340 0.000 0.000 0.207 254 Q C 2.152 178.125 176.000 -0.046 0.000 0.984 254 Q CA 2.080 57.901 55.803 0.030 0.000 0.869 254 Q CB -0.300 28.456 28.738 0.030 0.000 0.906 254 Q HN 0.522 nan 8.270 nan 0.000 0.426 255 L N -0.671 120.341 121.223 -0.351 0.000 2.156 255 L HA -0.068 4.272 4.340 0.000 0.000 0.208 255 L C 1.908 178.577 176.870 -0.334 0.000 1.095 255 L CA 1.128 55.577 54.840 -0.651 0.000 0.770 255 L CB -0.281 41.096 42.059 -1.137 0.000 0.914 255 L HN 0.079 nan 8.230 nan 0.000 0.439 256 V N 0.165 119.919 119.914 -0.267 0.000 2.295 256 V HA -0.198 3.922 4.120 0.000 0.000 0.246 256 V C 2.617 178.602 176.094 -0.182 0.000 1.049 256 V CA 1.827 63.934 62.300 -0.321 0.000 1.024 256 V CB -1.659 29.975 31.823 -0.314 0.000 0.648 256 V HN 0.603 nan 8.190 nan 0.000 0.447 257 G N -0.422 108.362 108.800 -0.027 0.000 2.418 257 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 257 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 257 G C 1.693 176.686 174.900 0.155 0.000 1.158 257 G CA 1.505 46.675 45.100 0.116 0.000 0.771 257 G HN 0.476 nan 8.290 nan 0.000 0.545 258 T N 1.708 116.377 114.554 0.192 0.000 2.708 258 T HA 0.016 4.366 4.350 0.000 0.000 0.266 258 T C 2.812 177.472 174.700 -0.067 0.000 1.037 258 T CA 1.535 63.758 62.100 0.206 0.000 1.146 258 T CB -0.369 68.650 68.868 0.251 0.000 0.865 258 T HN 0.362 nan 8.240 nan 0.000 0.435 259 A N 1.482 124.218 122.820 -0.139 0.000 1.898 259 A HA 0.212 4.532 4.320 0.000 0.000 0.216 259 A C 2.671 180.137 177.584 -0.196 0.000 1.181 259 A CA 1.742 53.646 52.037 -0.221 0.000 0.620 259 A CB -1.143 17.711 19.000 -0.243 0.000 0.819 259 A HN 0.497 nan 8.150 nan 0.000 0.442 260 A N -0.891 121.853 122.820 -0.127 0.000 1.883 260 A HA -0.195 4.125 4.320 0.000 0.000 0.217 260 A C 2.194 179.784 177.584 0.010 0.000 1.186 260 A CA 2.398 54.437 52.037 0.004 0.000 0.624 260 A CB -0.513 18.511 19.000 0.039 0.000 0.822 260 A HN 0.528 nan 8.150 nan 0.000 0.444 261 M N -0.868 118.698 119.600 -0.057 0.000 2.117 261 M HA -0.062 4.418 4.480 0.000 0.000 0.262 261 M C 1.905 178.080 176.300 -0.208 0.000 1.065 261 M CA 1.643 56.917 55.300 -0.044 0.000 1.114 261 M CB -0.581 32.066 32.600 0.079 0.000 1.361 261 M HN 0.400 nan 8.290 nan 0.000 0.408 262 L N -0.250 120.568 121.223 -0.674 0.000 2.042 262 L HA -0.153 4.187 4.340 0.000 0.000 0.210 262 L C 1.985 178.674 176.870 -0.302 0.000 1.076 262 L CA 1.928 56.204 54.840 -0.940 0.000 0.749 262 L CB -0.818 40.599 42.059 -1.069 0.000 0.893 262 L HN 0.410 nan 8.230 nan 0.000 0.432 263 L N -0.571 120.556 121.223 -0.160 0.000 2.056 263 L HA -0.134 4.207 4.340 0.000 0.000 0.207 263 L C 2.724 179.689 176.870 0.160 0.000 1.078 263 L CA 1.150 55.980 54.840 -0.017 0.000 0.749 263 L CB -0.958 41.062 42.059 -0.064 0.000 0.901 263 L HN 0.381 nan 8.230 nan 0.000 0.433 264 A N -0.516 122.443 122.820 0.233 0.000 1.908 264 A HA -0.223 4.097 4.320 0.000 0.000 0.218 264 A C 2.508 180.208 177.584 0.193 0.000 1.181 264 A CA 2.249 54.417 52.037 0.219 0.000 0.627 264 A CB -0.678 18.315 19.000 -0.011 0.000 0.818 264 A HN 0.393 nan 8.150 nan 0.000 0.445 265 S N -0.222 115.557 115.700 0.132 0.000 2.348 265 S HA -0.177 4.293 4.470 0.000 0.000 0.221 265 S C 1.959 176.648 174.600 0.148 0.000 1.033 265 S CA 1.696 59.990 58.200 0.157 0.000 1.010 265 S CB -0.303 63.032 63.200 0.226 0.000 0.891 265 S HN 0.634 nan 8.310 nan 0.000 0.442 266 K N 0.208 120.681 120.400 0.121 0.000 2.074 266 K HA -0.143 4.177 4.320 0.000 0.000 0.209 266 K C 1.864 178.554 176.600 0.150 0.000 1.048 266 K CA 1.585 57.938 56.287 0.111 0.000 0.926 266 K CB -0.353 32.194 32.500 0.077 0.000 0.713 266 K HN 0.299 nan 8.250 nan 0.000 0.444 267 F N 1.590 121.572 119.950 0.055 0.000 2.102 267 F HA -0.229 4.298 4.527 0.000 0.000 0.298 267 F C 2.310 178.133 175.800 0.039 0.000 1.105 267 F CA 1.807 59.844 58.000 0.061 0.000 1.239 267 F CB 0.130 39.199 39.000 0.115 0.000 0.991 267 F HN -0.021 nan 8.300 nan 0.000 0.474 268 E N -0.269 120.050 120.200 0.198 0.000 2.330 268 E HA 0.052 4.402 4.350 0.000 0.000 0.200 268 E C 0.259 176.872 176.600 0.022 0.000 0.922 268 E CA 0.154 56.620 56.400 0.110 0.000 0.935 268 E CB -0.008 29.831 29.700 0.231 0.000 0.917 268 E HN 0.210 nan 8.360 nan 0.000 0.491 269 E N 0.472 120.698 120.200 0.042 0.000 2.313 269 E HA 0.135 4.485 4.350 0.000 0.000 0.272 269 E C 1.212 177.771 176.600 -0.068 0.000 1.038 269 E CA -0.186 56.225 56.400 0.018 0.000 0.863 269 E CB 1.281 31.028 29.700 0.078 0.000 1.060 269 E HN 0.193 nan 8.360 nan 0.000 0.402 270 I N 0.721 121.196 120.570 -0.158 0.000 2.252 270 I HA -0.218 3.952 4.170 0.000 0.000 0.245 270 I C 0.255 176.064 176.117 -0.514 0.000 1.102 270 I CA 1.205 62.258 61.300 -0.412 0.000 1.385 270 I CB 0.020 37.657 38.000 -0.605 0.000 1.064 270 I HN 0.363 nan 8.210 nan 0.000 0.414 271 Y N 1.770 122.089 120.300 0.032 0.000 2.787 271 Y HA 0.369 4.919 4.550 0.000 0.000 0.352 271 Y C -2.271 173.660 175.900 0.052 0.000 1.027 271 Y CA -3.419 54.703 58.100 0.036 0.000 1.219 271 Y CB -0.307 38.172 38.460 0.031 0.000 1.110 271 Y HN -0.039 nan 8.280 nan 0.000 0.614 272 P HA 0.117 nan 4.420 nan 0.000 0.268 272 P C -2.544 174.848 177.300 0.153 0.000 1.205 272 P CA -1.177 62.026 63.100 0.171 0.000 0.771 272 P CB 0.485 32.283 31.700 0.162 0.000 0.858 273 P HA 0.026 nan 4.420 nan 0.000 0.266 273 P C 0.335 177.668 177.300 0.056 0.000 1.195 273 P CA 0.152 63.186 63.100 -0.110 0.000 0.768 273 P CB 0.320 31.593 31.700 -0.711 0.000 0.838 274 E N 1.840 122.061 120.200 0.035 0.000 2.392 274 E HA 0.020 4.370 4.350 0.000 0.000 0.256 274 E C 0.511 177.234 176.600 0.205 0.000 1.145 274 E CA -0.693 55.777 56.400 0.116 0.000 0.929 274 E CB 0.405 30.148 29.700 0.071 0.000 0.998 274 E HN 0.091 nan 8.360 nan 0.000 0.442 275 V N 2.136 122.182 119.914 0.219 0.000 2.278 275 V HA -0.372 3.748 4.120 0.000 0.000 0.251 275 V C 2.570 178.797 176.094 0.222 0.000 1.062 275 V CA 2.690 65.144 62.300 0.256 0.000 1.038 275 V CB -1.411 30.494 31.823 0.138 0.000 0.646 275 V HN 0.867 nan 8.190 nan 0.000 0.447 276 A N 0.137 123.039 122.820 0.137 0.000 1.927 276 A HA -0.313 4.007 4.320 0.000 0.000 0.220 276 A C 2.184 179.844 177.584 0.127 0.000 1.185 276 A CA 2.307 54.415 52.037 0.118 0.000 0.639 276 A CB -0.520 18.523 19.000 0.072 0.000 0.820 276 A HN 0.729 nan 8.150 nan 0.000 0.451 277 E N -1.412 118.808 120.200 0.035 0.000 2.152 277 E HA -0.119 4.231 4.350 0.000 0.000 0.192 277 E C 1.659 178.204 176.600 -0.092 0.000 0.983 277 E CA 0.980 57.347 56.400 -0.055 0.000 0.818 277 E CB -0.321 29.194 29.700 -0.308 0.000 0.758 277 E HN 0.709 nan 8.360 nan 0.000 0.467 278 F N 0.972 120.930 119.950 0.014 0.000 2.216 278 F HA -0.152 4.375 4.527 0.000 0.000 0.300 278 F C 2.324 178.227 175.800 0.171 0.000 1.085 278 F CA 0.717 58.754 58.000 0.062 0.000 1.326 278 F CB -0.363 38.650 39.000 0.021 0.000 1.027 278 F HN -0.147 nan 8.300 nan 0.000 0.497 279 V N -1.051 119.057 119.914 0.323 0.000 2.453 279 V HA -0.288 3.832 4.120 0.000 0.000 0.247 279 V C 2.049 178.305 176.094 0.270 0.000 1.048 279 V CA 1.642 64.107 62.300 0.276 0.000 1.049 279 V CB -0.803 31.150 31.823 0.217 0.000 0.672 279 V HN 0.441 nan 8.190 nan 0.000 0.457 280 Y N 1.905 122.293 120.300 0.146 0.000 2.200 280 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 280 Y C 2.272 178.278 175.900 0.177 0.000 1.137 280 Y CA 2.243 60.424 58.100 0.135 0.000 1.163 280 Y CB -0.288 38.240 38.460 0.113 0.000 0.988 280 Y HN 0.371 nan 8.280 nan 0.000 0.518 281 I N -0.888 119.781 120.570 0.165 0.000 2.567 281 I HA -0.146 4.024 4.170 0.000 0.000 0.257 281 I C 1.911 178.200 176.117 0.286 0.000 1.184 281 I CA 1.735 63.140 61.300 0.175 0.000 1.451 281 I CB -1.139 37.087 38.000 0.376 0.000 1.089 281 I HN 0.359 nan 8.210 nan 0.000 0.441 282 T N -2.667 112.048 114.554 0.268 0.000 3.219 282 T HA 0.068 4.418 4.350 0.000 0.000 0.249 282 T C 0.457 175.122 174.700 -0.058 0.000 1.099 282 T CA -0.033 62.142 62.100 0.126 0.000 0.988 282 T CB -0.636 68.385 68.868 0.256 0.000 0.999 282 T HN 0.438 nan 8.240 nan 0.000 0.550 283 D N 2.491 122.835 120.400 -0.095 0.000 2.723 283 D HA -0.138 4.502 4.640 0.000 0.000 0.236 283 D C -0.290 175.948 176.300 -0.104 0.000 1.138 283 D CA 1.230 55.141 54.000 -0.150 0.000 0.676 283 D CB -1.673 39.038 40.800 -0.149 0.000 1.069 283 D HN 0.673 nan 8.370 nan 0.000 0.430 284 D N -2.634 117.739 120.400 -0.045 0.000 2.792 284 D HA -0.227 4.413 4.640 0.000 0.000 0.231 284 D C 1.180 177.416 176.300 -0.108 0.000 1.160 284 D CA 1.488 55.475 54.000 -0.022 0.000 0.697 284 D CB -1.952 38.854 40.800 0.010 0.000 1.070 284 D HN 0.424 nan 8.370 nan 0.000 0.426 285 T N -1.667 112.742 114.554 -0.242 0.000 2.746 285 T HA -0.163 4.187 4.350 0.000 0.000 0.267 285 T C 0.782 175.194 174.700 -0.481 0.000 1.039 285 T CA 1.219 63.034 62.100 -0.475 0.000 1.142 285 T CB -0.078 68.296 68.868 -0.823 0.000 0.866 285 T HN 0.315 nan 8.240 nan 0.000 0.444 286 Y N 1.425 121.722 120.300 -0.004 0.000 2.446 286 Y HA 0.484 5.034 4.550 0.000 0.000 0.338 286 Y C 0.819 176.737 175.900 0.029 0.000 1.055 286 Y CA -2.050 56.056 58.100 0.010 0.000 1.101 286 Y CB 0.683 39.150 38.460 0.013 0.000 1.221 286 Y HN -0.044 nan 8.280 nan 0.000 0.460 287 T N -2.060 112.608 114.554 0.191 0.000 2.868 287 T HA 0.181 4.531 4.350 0.000 0.000 0.292 287 T C 1.178 175.954 174.700 0.127 0.000 1.028 287 T CA -0.766 61.410 62.100 0.127 0.000 1.059 287 T CB 1.141 70.062 68.868 0.088 0.000 0.991 287 T HN 0.797 nan 8.240 nan 0.000 0.531 288 K N 0.643 121.107 120.400 0.107 0.000 2.113 288 K HA -0.191 4.129 4.320 0.000 0.000 0.208 288 K C 2.214 178.854 176.600 0.067 0.000 1.047 288 K CA 1.727 58.071 56.287 0.095 0.000 0.928 288 K CB -0.189 32.364 32.500 0.088 0.000 0.716 288 K HN 0.701 nan 8.250 nan 0.000 0.446 289 K N 0.700 121.136 120.400 0.059 0.000 2.097 289 K HA -0.159 4.161 4.320 0.000 0.000 0.205 289 K C 1.966 178.584 176.600 0.030 0.000 1.050 289 K CA 1.578 57.891 56.287 0.043 0.000 0.938 289 K CB 0.044 32.568 32.500 0.039 0.000 0.718 289 K HN 0.226 nan 8.250 nan 0.000 0.442 290 Q N -0.265 119.557 119.800 0.037 0.000 2.084 290 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 290 Q C 2.030 178.007 176.000 -0.037 0.000 0.978 290 Q CA 1.736 57.542 55.803 0.005 0.000 0.844 290 Q CB 0.023 28.777 28.738 0.027 0.000 0.898 290 Q HN 0.139 nan 8.270 nan 0.000 0.426 291 V N 0.539 120.445 119.914 -0.013 0.000 2.407 291 V HA -0.223 3.897 4.120 0.000 0.000 0.248 291 V C 2.008 178.072 176.094 -0.050 0.000 1.055 291 V CA 1.138 63.410 62.300 -0.045 0.000 1.049 291 V CB -0.363 31.472 31.823 0.020 0.000 0.662 291 V HN 0.310 nan 8.190 nan 0.000 0.455 292 L N -0.363 120.853 121.223 -0.011 0.000 2.109 292 L HA -0.019 4.321 4.340 0.000 0.000 0.207 292 L C 2.554 179.428 176.870 0.005 0.000 1.086 292 L CA 1.681 56.518 54.840 -0.004 0.000 0.760 292 L CB -1.175 40.897 42.059 0.022 0.000 0.910 292 L HN 0.255 nan 8.230 nan 0.000 0.437 293 R N -1.447 119.054 120.500 0.001 0.000 2.075 293 R HA -0.163 4.177 4.340 0.000 0.000 0.232 293 R C 2.094 178.380 176.300 -0.022 0.000 1.126 293 R CA 1.284 57.384 56.100 0.001 0.000 0.963 293 R CB -0.420 29.873 30.300 -0.011 0.000 0.858 293 R HN 0.229 nan 8.270 nan 0.000 0.435 294 M N 1.474 121.033 119.600 -0.069 0.000 2.213 294 M HA -0.167 4.313 4.480 0.000 0.000 0.263 294 M C 1.941 178.163 176.300 -0.130 0.000 1.062 294 M CA 1.632 56.859 55.300 -0.123 0.000 1.105 294 M CB -0.250 32.229 32.600 -0.200 0.000 1.385 294 M HN 0.093 nan 8.290 nan 0.000 0.417 295 E N -1.431 118.707 120.200 -0.103 0.000 2.051 295 E HA -0.302 4.048 4.350 0.000 0.000 0.192 295 E C 2.057 178.607 176.600 -0.083 0.000 0.991 295 E CA 1.783 58.109 56.400 -0.124 0.000 0.799 295 E CB -0.409 29.224 29.700 -0.110 0.000 0.748 295 E HN 0.814 nan 8.360 nan 0.000 0.449 296 H N -0.776 118.219 119.070 -0.124 0.000 2.395 296 H HA -0.088 4.468 4.556 0.000 0.000 0.299 296 H C 2.234 177.497 175.328 -0.108 0.000 1.070 296 H CA 0.834 56.816 56.048 -0.111 0.000 1.356 296 H CB 0.207 29.939 29.762 -0.049 0.000 1.401 296 H HN 0.205 nan 8.280 nan 0.000 0.524 297 L N 0.395 121.658 121.223 0.067 0.000 2.046 297 L HA -0.137 4.203 4.340 0.000 0.000 0.208 297 L C 2.194 179.119 176.870 0.092 0.000 1.077 297 L CA 1.127 56.001 54.840 0.057 0.000 0.747 297 L CB -0.548 41.550 42.059 0.065 0.000 0.896 297 L HN 0.171 nan 8.230 nan 0.000 0.432 298 V N -0.442 119.456 119.914 -0.026 0.000 2.407 298 V HA -0.303 3.817 4.120 0.000 0.000 0.248 298 V C 2.548 178.566 176.094 -0.126 0.000 1.055 298 V CA 1.895 64.160 62.300 -0.059 0.000 1.049 298 V CB -0.559 31.087 31.823 -0.295 0.000 0.662 298 V HN 0.426 nan 8.190 nan 0.000 0.455 299 L N -0.632 120.429 121.223 -0.270 0.000 2.083 299 L HA -0.189 4.151 4.340 0.000 0.000 0.209 299 L C 2.586 179.194 176.870 -0.436 0.000 1.083 299 L CA 1.673 56.167 54.840 -0.576 0.000 0.752 299 L CB -0.517 40.982 42.059 -0.932 0.000 0.899 299 L HN 0.296 nan 8.230 nan 0.000 0.433 300 K N -0.666 119.644 120.400 -0.150 0.000 2.076 300 K HA -0.067 4.253 4.320 0.000 0.000 0.204 300 K C 2.058 178.639 176.600 -0.033 0.000 1.051 300 K CA 0.879 57.149 56.287 -0.028 0.000 0.949 300 K CB -0.123 32.404 32.500 0.045 0.000 0.726 300 K HN 0.071 nan 8.250 nan 0.000 0.443 301 V N 2.076 121.976 119.914 -0.023 0.000 2.407 301 V HA -0.194 3.926 4.120 0.000 0.000 0.248 301 V C 1.964 178.019 176.094 -0.064 0.000 1.055 301 V CA 1.547 63.813 62.300 -0.057 0.000 1.049 301 V CB -0.363 31.395 31.823 -0.108 0.000 0.662 301 V HN 0.278 nan 8.190 nan 0.000 0.455 302 L N 0.668 121.847 121.223 -0.073 0.000 2.591 302 L HA 0.081 4.421 4.340 0.000 0.000 0.228 302 L C 1.313 178.138 176.870 -0.076 0.000 1.133 302 L CA 0.713 55.494 54.840 -0.098 0.000 0.880 302 L CB -1.137 40.813 42.059 -0.182 0.000 1.033 302 L HN 0.633 nan 8.230 nan 0.000 0.450 303 T N -2.998 111.528 114.554 -0.046 0.000 3.622 303 T HA -0.334 4.016 4.350 0.000 0.000 0.380 303 T C 0.378 175.189 174.700 0.185 0.000 0.764 303 T CA 0.620 62.764 62.100 0.073 0.000 1.908 303 T CB -2.653 66.261 68.868 0.077 0.000 1.771 303 T HN 0.378 nan 8.240 nan 0.000 0.706 304 F N -1.254 118.655 119.950 -0.069 0.000 3.048 304 F HA -0.171 4.356 4.527 0.000 0.000 0.287 304 F C 0.623 176.368 175.800 -0.091 0.000 0.796 304 F CA 1.287 59.235 58.000 -0.086 0.000 1.111 304 F CB -1.474 37.498 39.000 -0.047 0.000 1.320 304 F HN 0.527 nan 8.300 nan 0.000 0.430 305 D N 1.876 122.287 120.400 0.017 0.000 2.483 305 D HA 0.302 4.942 4.640 0.000 0.000 0.220 305 D C 1.160 177.402 176.300 -0.098 0.000 1.173 305 D CA -0.018 53.981 54.000 -0.000 0.000 0.964 305 D CB 0.420 41.226 40.800 0.010 0.000 1.046 305 D HN 0.354 nan 8.370 nan 0.000 0.517 306 L N 0.462 121.605 121.223 -0.134 0.000 2.693 306 L HA 0.204 4.544 4.340 0.000 0.000 0.235 306 L C 1.285 177.885 176.870 -0.450 0.000 1.127 306 L CA 0.043 54.672 54.840 -0.351 0.000 0.914 306 L CB 0.482 42.259 42.059 -0.470 0.000 1.193 306 L HN 0.160 nan 8.230 nan 0.000 0.502 307 A N 1.160 123.861 122.820 -0.198 0.000 3.202 307 A HA 0.611 4.931 4.320 0.000 0.000 0.258 307 A C 0.662 178.247 177.584 0.001 0.000 1.572 307 A CA -0.240 51.764 52.037 -0.056 0.000 1.241 307 A CB -0.523 18.610 19.000 0.221 0.000 1.127 307 A HN 0.180 nan 8.150 nan 0.000 0.648 308 A N 1.750 124.551 122.820 -0.032 0.000 2.366 308 A HA 0.643 4.963 4.320 0.000 0.000 0.272 308 A C -2.535 175.040 177.584 -0.016 0.000 1.135 308 A CA -1.418 50.619 52.037 0.001 0.000 0.804 308 A CB -0.037 18.987 19.000 0.039 0.000 1.064 308 A HN 0.410 nan 8.150 nan 0.000 0.499 309 P HA 0.309 nan 4.420 nan 0.000 0.269 309 P C 0.021 177.328 177.300 0.011 0.000 1.209 309 P CA 0.208 63.277 63.100 -0.052 0.000 0.776 309 P CB 0.909 32.585 31.700 -0.040 0.000 0.876 310 T N -2.542 111.996 114.554 -0.026 0.000 2.883 310 T HA 0.276 4.626 4.350 0.000 0.000 0.296 310 T C 0.882 175.591 174.700 0.015 0.000 1.117 310 T CA -0.739 61.369 62.100 0.013 0.000 1.006 310 T CB 0.613 69.439 68.868 -0.070 0.000 1.191 310 T HN -0.044 nan 8.240 nan 0.000 0.508 311 V N 1.535 121.462 119.914 0.022 0.000 2.324 311 V HA -0.197 3.923 4.120 0.000 0.000 0.250 311 V C 2.786 178.753 176.094 -0.211 0.000 1.060 311 V CA 2.682 64.980 62.300 -0.004 0.000 1.042 311 V CB -1.219 30.662 31.823 0.096 0.000 0.650 311 V HN 1.033 nan 8.190 nan 0.000 0.450 312 N N -0.303 118.060 118.700 -0.562 0.000 2.149 312 N HA -0.247 4.494 4.740 0.000 0.000 0.188 312 N C 1.886 177.184 175.510 -0.354 0.000 1.019 312 N CA 1.770 54.520 53.050 -0.501 0.000 0.857 312 N CB -0.142 37.973 38.487 -0.619 0.000 0.997 312 N HN 0.556 nan 8.380 nan 0.000 0.426 313 Q N -1.618 117.991 119.800 -0.317 0.000 2.123 313 Q HA -0.027 4.313 4.340 0.000 0.000 0.199 313 Q C 1.218 176.952 176.000 -0.444 0.000 0.966 313 Q CA 1.124 56.717 55.803 -0.350 0.000 0.845 313 Q CB 0.001 28.505 28.738 -0.391 0.000 0.907 313 Q HN 0.390 nan 8.270 nan 0.000 0.439 314 F N 0.123 119.862 119.950 -0.352 0.000 2.053 314 F HA -0.149 4.378 4.527 0.000 0.000 0.292 314 F C 2.030 177.291 175.800 -0.898 0.000 1.125 314 F CA 0.866 58.513 58.000 -0.590 0.000 1.193 314 F CB -0.702 37.977 39.000 -0.535 0.000 0.996 314 F HN -0.000 nan 8.300 nan 0.000 0.470 315 L N -0.429 120.471 121.223 -0.540 0.000 2.095 315 L HA -0.430 3.910 4.340 0.000 0.000 0.229 315 L C 2.465 178.701 176.870 -1.057 0.000 1.097 315 L CA 2.179 56.602 54.840 -0.694 0.000 0.813 315 L CB -1.295 40.395 42.059 -0.616 0.000 0.907 315 L HN 0.258 nan 8.230 nan 0.000 0.445 316 T N -1.392 112.685 114.554 -0.795 0.000 2.684 316 T HA -0.270 4.080 4.350 0.000 0.000 0.267 316 T C 1.863 176.408 174.700 -0.258 0.000 1.036 316 T CA 1.716 63.480 62.100 -0.559 0.000 1.148 316 T CB -0.083 68.605 68.868 -0.300 0.000 0.863 316 T HN 0.383 nan 8.240 nan 0.000 0.436 317 Q N -0.815 118.865 119.800 -0.199 0.000 2.084 317 Q HA -0.113 4.228 4.340 0.000 0.000 0.202 317 Q C 2.190 178.270 176.000 0.134 0.000 0.978 317 Q CA 1.453 57.258 55.803 0.003 0.000 0.844 317 Q CB -0.180 28.584 28.738 0.043 0.000 0.898 317 Q HN 0.582 nan 8.270 nan 0.000 0.426 318 Y N -0.782 119.448 120.300 -0.117 0.000 2.165 318 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 318 Y C 1.998 177.751 175.900 -0.244 0.000 1.155 318 Y CA 0.436 58.351 58.100 -0.309 0.000 1.164 318 Y CB -0.759 37.418 38.460 -0.471 0.000 0.978 318 Y HN 0.140 nan 8.280 nan 0.000 0.513 319 F N -0.291 119.571 119.950 -0.147 0.000 2.287 319 F HA -0.193 4.334 4.527 0.000 0.000 0.301 319 F C 2.074 177.919 175.800 0.075 0.000 1.069 319 F CA 0.491 58.474 58.000 -0.028 0.000 1.372 319 F CB -1.371 37.661 39.000 0.053 0.000 1.056 319 F HN 0.084 nan 8.300 nan 0.000 0.523 320 L N -0.891 120.508 121.223 0.294 0.000 2.633 320 L HA -0.157 4.183 4.340 0.000 0.000 0.235 320 L C 1.416 178.353 176.870 0.111 0.000 1.163 320 L CA 0.803 55.754 54.840 0.184 0.000 0.859 320 L CB -0.604 41.525 42.059 0.116 0.000 0.973 320 L HN 0.289 nan 8.230 nan 0.000 0.451 321 H N -1.436 117.672 119.070 0.063 0.000 2.592 321 H HA 0.209 4.765 4.556 0.000 0.000 0.279 321 H C 0.319 175.720 175.328 0.121 0.000 1.089 321 H CA -0.318 55.759 56.048 0.049 0.000 1.150 321 H CB 0.722 30.473 29.762 -0.018 0.000 1.575 321 H HN 0.421 nan 8.280 nan 0.000 0.547 322 Q N 1.471 121.433 119.800 0.270 0.000 2.394 322 Q HA 0.137 4.477 4.340 0.000 0.000 0.248 322 Q C -0.215 175.850 176.000 0.109 0.000 0.992 322 Q CA 0.341 56.276 55.803 0.220 0.000 0.888 322 Q CB 1.020 29.872 28.738 0.190 0.000 1.257 322 Q HN 0.166 nan 8.270 nan 0.000 0.462 323 Q N 1.917 121.763 119.800 0.077 0.000 2.759 323 Q HA 0.293 4.633 4.340 0.000 0.000 0.225 323 Q C -2.624 173.391 176.000 0.025 0.000 0.823 323 Q CA -1.143 54.683 55.803 0.038 0.000 0.828 323 Q CB 0.972 29.726 28.738 0.026 0.000 1.425 323 Q HN 0.382 nan 8.270 nan 0.000 0.449 324 P HA 0.619 nan 4.420 nan 0.000 0.283 324 P C -0.850 176.462 177.300 0.019 0.000 1.271 324 P CA -0.702 62.407 63.100 0.015 0.000 0.841 324 P CB 0.955 32.657 31.700 0.003 0.000 1.122 325 A N 2.037 124.869 122.820 0.021 0.000 2.583 325 A HA -0.004 4.316 4.320 0.000 0.000 0.249 325 A C 0.516 178.086 177.584 -0.023 0.000 1.035 325 A CA 0.290 52.333 52.037 0.010 0.000 0.777 325 A CB -1.001 18.007 19.000 0.014 0.000 0.942 325 A HN 0.614 nan 8.150 nan 0.000 0.516 326 N N 2.255 120.924 118.700 -0.052 0.000 2.407 326 N HA 0.170 4.910 4.740 0.000 0.000 0.277 326 N C 0.738 176.158 175.510 -0.150 0.000 0.995 326 N CA -0.543 52.456 53.050 -0.085 0.000 0.903 326 N CB 1.389 39.832 38.487 -0.073 0.000 1.218 326 N HN 0.525 nan 8.380 nan 0.000 0.487 327 C N 3.092 122.279 119.300 -0.188 0.000 2.429 327 C HA -0.047 4.413 4.460 0.000 0.000 0.277 327 C C 2.414 177.155 174.990 -0.416 0.000 1.262 327 C CA 0.730 59.543 59.018 -0.342 0.000 1.733 327 C CB -0.389 27.058 27.740 -0.488 0.000 2.010 327 C HN 0.743 nan 8.230 nan 0.000 0.483 328 K N 0.167 120.385 120.400 -0.304 0.000 2.057 328 K HA -0.113 4.207 4.320 0.000 0.000 0.206 328 K C 1.908 178.449 176.600 -0.097 0.000 1.050 328 K CA 1.158 57.339 56.287 -0.177 0.000 0.935 328 K CB -0.297 32.145 32.500 -0.096 0.000 0.715 328 K HN 0.328 nan 8.250 nan 0.000 0.439 329 V N 1.818 121.666 119.914 -0.110 0.000 2.233 329 V HA -0.302 3.818 4.120 0.000 0.000 0.247 329 V C 2.029 178.061 176.094 -0.104 0.000 1.050 329 V CA 1.894 64.143 62.300 -0.086 0.000 1.010 329 V CB -0.428 31.338 31.823 -0.095 0.000 0.637 329 V HN 0.361 nan 8.190 nan 0.000 0.444 330 E N 0.073 120.107 120.200 -0.277 0.000 2.021 330 E HA -0.239 4.111 4.350 0.000 0.000 0.200 330 E C 2.402 179.041 176.600 0.064 0.000 1.015 330 E CA 1.888 57.998 56.400 -0.484 0.000 0.824 330 E CB -0.356 29.019 29.700 -0.541 0.000 0.762 330 E HN 0.501 nan 8.360 nan 0.000 0.454 331 S N 0.742 116.530 115.700 0.147 0.000 2.380 331 S HA -0.202 4.268 4.470 0.000 0.000 0.229 331 S C 1.866 176.646 174.600 0.300 0.000 1.043 331 S CA 1.069 59.486 58.200 0.362 0.000 1.038 331 S CB -0.271 63.173 63.200 0.406 0.000 0.872 331 S HN 0.145 nan 8.310 nan 0.000 0.456 332 L N 1.433 122.747 121.223 0.152 0.000 2.156 332 L HA 0.148 4.488 4.340 0.000 0.000 0.208 332 L C 2.294 179.249 176.870 0.142 0.000 1.095 332 L CA 1.557 56.456 54.840 0.099 0.000 0.770 332 L CB -1.071 41.014 42.059 0.045 0.000 0.914 332 L HN 0.236 nan 8.230 nan 0.000 0.439 333 A N -0.983 121.977 122.820 0.234 0.000 1.898 333 A HA -0.184 4.136 4.320 0.000 0.000 0.216 333 A C 2.175 179.927 177.584 0.280 0.000 1.181 333 A CA 1.854 54.094 52.037 0.339 0.000 0.620 333 A CB -0.467 18.937 19.000 0.673 0.000 0.819 333 A HN 0.404 nan 8.150 nan 0.000 0.442 334 M N -1.437 118.374 119.600 0.352 0.000 2.080 334 M HA -0.115 4.365 4.480 0.000 0.000 0.260 334 M C 2.102 178.392 176.300 -0.016 0.000 1.068 334 M CA 1.405 56.873 55.300 0.278 0.000 1.109 334 M CB -1.601 31.280 32.600 0.468 0.000 1.342 334 M HN 0.568 nan 8.290 nan 0.000 0.405 335 F N 0.994 120.648 119.950 -0.494 0.000 2.095 335 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 335 F C 2.044 177.511 175.800 -0.555 0.000 1.104 335 F CA 1.662 59.027 58.000 -1.058 0.000 1.232 335 F CB -0.433 37.980 39.000 -0.979 0.000 0.987 335 F HN 0.038 nan 8.300 nan 0.000 0.475 336 L N -0.043 120.970 121.223 -0.350 0.000 2.005 336 L HA -0.093 4.247 4.340 0.000 0.000 0.207 336 L C 2.907 179.553 176.870 -0.374 0.000 1.072 336 L CA 1.360 55.944 54.840 -0.426 0.000 0.744 336 L CB -1.707 40.217 42.059 -0.225 0.000 0.895 336 L HN 0.320 nan 8.230 nan 0.000 0.433 337 G N -0.466 108.222 108.800 -0.186 0.000 2.503 337 G HA2 -0.345 3.615 3.960 0.000 0.000 0.221 337 G HA3 -0.345 3.615 3.960 0.000 0.000 0.221 337 G C 1.483 176.286 174.900 -0.161 0.000 1.131 337 G CA 1.172 46.207 45.100 -0.108 0.000 0.756 337 G HN 0.433 nan 8.290 nan 0.000 0.572 338 E N -0.156 119.909 120.200 -0.225 0.000 2.047 338 E HA -0.008 4.342 4.350 0.000 0.000 0.191 338 E C 2.585 178.945 176.600 -0.400 0.000 0.987 338 E CA 0.434 56.652 56.400 -0.304 0.000 0.799 338 E CB -0.206 29.344 29.700 -0.251 0.000 0.752 338 E HN 0.453 nan 8.360 nan 0.000 0.449 339 L N 0.904 121.800 121.223 -0.545 0.000 2.129 339 L HA -0.226 4.114 4.340 0.000 0.000 0.212 339 L C 2.672 179.288 176.870 -0.425 0.000 1.087 339 L CA 1.405 55.930 54.840 -0.525 0.000 0.757 339 L CB -0.662 41.008 42.059 -0.649 0.000 0.896 339 L HN 0.262 nan 8.230 nan 0.000 0.434 340 S N 0.078 115.465 115.700 -0.522 0.000 2.399 340 S HA -0.157 4.313 4.470 0.000 0.000 0.231 340 S C 1.917 176.349 174.600 -0.279 0.000 1.022 340 S CA 0.884 58.667 58.200 -0.696 0.000 0.983 340 S CB -0.674 62.016 63.200 -0.851 0.000 0.803 340 S HN 0.411 nan 8.310 nan 0.000 0.480 341 L N 0.784 121.864 121.223 -0.238 0.000 2.131 341 L HA -0.051 4.289 4.340 0.000 0.000 0.210 341 L C 2.482 179.311 176.870 -0.069 0.000 1.092 341 L CA 0.933 55.683 54.840 -0.150 0.000 0.759 341 L CB -0.656 41.254 42.059 -0.248 0.000 0.903 341 L HN 0.326 nan 8.230 nan 0.000 0.435 342 I N -0.619 119.894 120.570 -0.095 0.000 2.394 342 I HA -0.148 4.022 4.170 0.000 0.000 0.251 342 I C 0.196 176.354 176.117 0.068 0.000 1.136 342 I CA 1.225 62.501 61.300 -0.041 0.000 1.425 342 I CB -0.606 37.297 38.000 -0.161 0.000 1.079 342 I HN 0.223 nan 8.210 nan 0.000 0.425 343 D N 1.130 121.611 120.400 0.136 0.000 2.462 343 D HA 0.373 5.013 4.640 0.000 0.000 0.249 343 D C 1.168 177.589 176.300 0.202 0.000 1.117 343 D CA -0.022 54.109 54.000 0.217 0.000 0.900 343 D CB 1.804 42.793 40.800 0.314 0.000 1.039 343 D HN -0.022 nan 8.370 nan 0.000 0.516 344 A N 2.195 125.072 122.820 0.094 0.000 1.917 344 A HA -0.170 4.150 4.320 0.000 0.000 0.219 344 A C 1.028 178.606 177.584 -0.011 0.000 1.182 344 A CA 1.315 53.370 52.037 0.029 0.000 0.633 344 A CB -0.030 18.926 19.000 -0.073 0.000 0.819 344 A HN 0.413 nan 8.150 nan 0.000 0.448 345 D N -1.479 118.902 120.400 -0.032 0.000 2.392 345 D HA 0.380 5.020 4.640 0.000 0.000 0.228 345 D C -1.967 174.280 176.300 -0.089 0.000 1.074 345 D CA -2.173 51.778 54.000 -0.082 0.000 0.838 345 D CB 1.568 42.318 40.800 -0.083 0.000 1.067 345 D HN 0.092 nan 8.370 nan 0.000 0.511 346 P HA 0.039 nan 4.420 nan 0.000 0.259 346 P C 0.665 177.811 177.300 -0.257 0.000 1.233 346 P CA 0.108 63.028 63.100 -0.300 0.000 0.827 346 P CB 0.169 31.649 31.700 -0.366 0.000 1.154 347 Y N -0.338 120.039 120.300 0.128 0.000 2.571 347 Y HA -0.025 4.525 4.550 0.000 0.000 0.294 347 Y C 2.114 178.092 175.900 0.130 0.000 1.141 347 Y CA 0.309 58.530 58.100 0.202 0.000 1.308 347 Y CB -0.941 37.587 38.460 0.114 0.000 1.002 347 Y HN -0.131 nan 8.280 nan 0.000 0.551 348 L N 0.886 122.180 121.223 0.120 0.000 2.265 348 L HA -0.173 4.167 4.340 0.000 0.000 0.215 348 L C 2.014 178.890 176.870 0.010 0.000 1.117 348 L CA 1.656 56.538 54.840 0.071 0.000 0.782 348 L CB -0.609 41.456 42.059 0.010 0.000 0.914 348 L HN 0.311 nan 8.230 nan 0.000 0.441 349 K N -3.016 117.321 120.400 -0.104 0.000 2.367 349 K HA 0.022 4.342 4.320 0.000 0.000 0.194 349 K C -0.312 176.088 176.600 -0.332 0.000 1.027 349 K CA -0.144 55.998 56.287 -0.242 0.000 1.075 349 K CB -0.054 32.233 32.500 -0.355 0.000 0.845 349 K HN 0.030 nan 8.250 nan 0.000 0.529 350 Y N 1.941 122.243 120.300 0.004 0.000 2.310 350 Y HA 0.294 4.844 4.550 0.000 0.000 0.326 350 Y C 0.543 176.448 175.900 0.009 0.000 1.151 350 Y CA -1.211 56.888 58.100 -0.001 0.000 1.195 350 Y CB 0.889 39.370 38.460 0.035 0.000 1.210 350 Y HN -0.154 nan 8.280 nan 0.000 0.483 351 L N 5.187 126.486 121.223 0.126 0.000 2.439 351 L HA 0.093 4.433 4.340 0.000 0.000 0.269 351 L C -1.372 175.531 176.870 0.055 0.000 1.179 351 L CA -1.544 53.339 54.840 0.072 0.000 0.828 351 L CB 0.506 42.585 42.059 0.033 0.000 1.106 351 L HN 0.475 nan 8.230 nan 0.000 0.467 352 P HA -0.224 nan 4.420 nan 0.000 0.216 352 P C 1.641 178.890 177.300 -0.084 0.000 1.157 352 P CA 1.740 64.887 63.100 0.080 0.000 0.880 352 P CB 0.080 31.910 31.700 0.216 0.000 0.791 353 S N -1.287 114.149 115.700 -0.439 0.000 2.370 353 S HA -0.147 4.323 4.470 0.000 0.000 0.226 353 S C 2.008 176.525 174.600 -0.139 0.000 1.033 353 S CA 1.691 59.415 58.200 -0.794 0.000 1.011 353 S CB -1.772 60.858 63.200 -0.949 0.000 0.852 353 S HN -0.032 nan 8.310 nan 0.000 0.457 354 V N 2.493 122.282 119.914 -0.208 0.000 2.244 354 V HA -0.100 4.020 4.120 0.000 0.000 0.244 354 V C 2.505 178.477 176.094 -0.204 0.000 1.042 354 V CA 1.810 63.892 62.300 -0.362 0.000 1.006 354 V CB -0.810 30.794 31.823 -0.364 0.000 0.641 354 V HN 0.474 nan 8.190 nan 0.000 0.446 355 I N 0.664 121.173 120.570 -0.102 0.000 2.185 355 I HA -0.338 3.832 4.170 0.000 0.000 0.246 355 I C 2.644 178.749 176.117 -0.020 0.000 1.088 355 I CA 1.804 63.056 61.300 -0.081 0.000 1.347 355 I CB -0.630 37.361 38.000 -0.016 0.000 1.041 355 I HN 0.339 nan 8.210 nan 0.000 0.415 356 A N 0.891 123.742 122.820 0.052 0.000 1.898 356 A HA -0.077 4.243 4.320 0.000 0.000 0.216 356 A C 2.432 180.253 177.584 0.394 0.000 1.181 356 A CA 1.706 53.849 52.037 0.177 0.000 0.620 356 A CB -1.356 17.695 19.000 0.086 0.000 0.819 356 A HN 0.460 nan 8.150 nan 0.000 0.442 357 G N -0.112 108.881 108.800 0.321 0.000 2.545 357 G HA2 -0.113 3.847 3.960 0.000 0.000 0.217 357 G HA3 -0.113 3.847 3.960 0.000 0.000 0.217 357 G C 1.822 176.702 174.900 -0.033 0.000 1.218 357 G CA 1.942 47.024 45.100 -0.031 0.000 0.787 357 G HN 0.905 nan 8.290 nan 0.000 0.571 358 A N 0.893 123.636 122.820 -0.128 0.000 1.940 358 A HA 0.194 4.514 4.320 0.000 0.000 0.219 358 A C 2.788 180.424 177.584 0.086 0.000 1.176 358 A CA 2.522 54.520 52.037 -0.065 0.000 0.631 358 A CB -0.732 18.185 19.000 -0.139 0.000 0.814 358 A HN 0.967 nan 8.150 nan 0.000 0.446 359 A N -1.525 121.368 122.820 0.122 0.000 1.968 359 A HA 0.076 4.396 4.320 0.000 0.000 0.217 359 A C 1.972 179.737 177.584 0.302 0.000 1.169 359 A CA 1.432 53.559 52.037 0.150 0.000 0.638 359 A CB -0.586 18.482 19.000 0.114 0.000 0.812 359 A HN 0.621 nan 8.150 nan 0.000 0.446 360 F N 0.368 120.493 119.950 0.292 0.000 2.084 360 F HA -0.102 4.425 4.527 0.000 0.000 0.296 360 F C 2.187 178.197 175.800 0.351 0.000 1.111 360 F CA 2.031 60.279 58.000 0.412 0.000 1.224 360 F CB -0.865 38.509 39.000 0.623 0.000 0.991 360 F HN 0.486 nan 8.300 nan 0.000 0.471 361 H N 0.139 119.309 119.070 0.168 0.000 2.251 361 H HA -0.222 4.334 4.556 0.000 0.000 0.294 361 H C 2.173 177.517 175.328 0.028 0.000 1.078 361 H CA 2.608 58.679 56.048 0.039 0.000 1.246 361 H CB -0.970 28.829 29.762 0.063 0.000 1.358 361 H HN 0.275 nan 8.280 nan 0.000 0.488 362 L N 0.380 121.555 121.223 -0.080 0.000 2.137 362 L HA -0.178 4.162 4.340 0.000 0.000 0.213 362 L C 2.342 179.222 176.870 0.018 0.000 1.085 362 L CA 2.168 56.969 54.840 -0.065 0.000 0.760 362 L CB -1.270 40.842 42.059 0.089 0.000 0.893 362 L HN 0.509 nan 8.230 nan 0.000 0.434 363 A N -1.469 121.360 122.820 0.017 0.000 1.898 363 A HA -0.057 4.263 4.320 0.000 0.000 0.214 363 A C 2.124 179.676 177.584 -0.053 0.000 1.183 363 A CA 1.207 53.263 52.037 0.032 0.000 0.622 363 A CB -0.775 18.272 19.000 0.079 0.000 0.824 363 A HN 0.380 nan 8.150 nan 0.000 0.444 364 L N -1.238 119.876 121.223 -0.182 0.000 1.956 364 L HA -0.204 4.136 4.340 0.000 0.000 0.216 364 L C 2.335 179.136 176.870 -0.115 0.000 1.073 364 L CA 2.525 57.234 54.840 -0.218 0.000 0.762 364 L CB -1.193 40.640 42.059 -0.376 0.000 0.889 364 L HN 0.561 nan 8.230 nan 0.000 0.433 365 Y N -0.085 120.051 120.300 -0.274 0.000 2.114 365 Y HA -0.350 4.200 4.550 0.000 0.000 0.282 365 Y C 2.517 178.344 175.900 -0.122 0.000 1.165 365 Y CA 2.599 60.566 58.100 -0.222 0.000 1.148 365 Y CB -0.723 37.503 38.460 -0.390 0.000 0.972 365 Y HN 0.257 nan 8.280 nan 0.000 0.504 366 T N -0.630 113.925 114.554 0.002 0.000 2.684 366 T HA -0.197 4.153 4.350 0.000 0.000 0.267 366 T C 1.910 176.557 174.700 -0.088 0.000 1.036 366 T CA 1.986 64.079 62.100 -0.011 0.000 1.148 366 T CB -0.692 68.278 68.868 0.170 0.000 0.863 366 T HN 0.227 nan 8.240 nan 0.000 0.436 367 V N 1.207 121.079 119.914 -0.069 0.000 3.052 367 V HA 0.030 4.150 4.120 0.000 0.000 0.254 367 V C 2.219 178.254 176.094 -0.099 0.000 1.100 367 V CA 1.730 63.989 62.300 -0.069 0.000 1.112 367 V CB -0.201 31.593 31.823 -0.049 0.000 0.738 367 V HN 0.765 nan 8.190 nan 0.000 0.469 368 T N -5.190 109.286 114.554 -0.130 0.000 3.186 368 T HA 0.311 4.661 4.350 0.000 0.000 0.292 368 T C 1.443 176.055 174.700 -0.146 0.000 0.915 368 T CA 0.749 62.779 62.100 -0.117 0.000 0.902 368 T CB 0.671 69.492 68.868 -0.078 0.000 1.192 368 T HN 0.737 nan 8.240 nan 0.000 0.563 369 G N 1.732 110.377 108.800 -0.259 0.000 2.205 369 G HA2 -0.330 3.630 3.960 0.000 0.000 0.269 369 G HA3 -0.330 3.630 3.960 0.000 0.000 0.269 369 G C 0.078 174.960 174.900 -0.031 0.000 0.977 369 G CA 0.864 45.787 45.100 -0.294 0.000 0.652 369 G HN 0.736 nan 8.290 nan 0.000 0.539 370 Q N -0.284 119.514 119.800 -0.003 0.000 2.526 370 Q HA 0.629 4.969 4.340 0.000 0.000 0.207 370 Q C 0.244 176.344 176.000 0.166 0.000 1.078 370 Q CA 0.362 56.205 55.803 0.065 0.000 1.041 370 Q CB 0.704 29.454 28.738 0.019 0.000 1.228 370 Q HN 0.253 nan 8.270 nan 0.000 0.603 371 S N -0.607 115.205 115.700 0.187 0.000 2.570 371 S HA 0.210 4.680 4.470 0.000 0.000 0.286 371 S C -1.551 173.234 174.600 0.308 0.000 1.099 371 S CA -0.763 57.640 58.200 0.339 0.000 0.913 371 S CB 0.790 64.151 63.200 0.269 0.000 1.085 371 S HN 0.633 nan 8.310 nan 0.000 0.480 372 W N 5.218 126.649 121.300 0.219 0.000 2.550 372 W HA -0.056 4.604 4.660 0.000 0.000 0.361 372 W C -2.695 173.874 176.519 0.082 0.000 1.014 372 W CA -0.344 57.060 57.345 0.099 0.000 1.069 372 W CB -0.125 29.305 29.460 -0.050 0.000 1.115 372 W HN 0.348 nan 8.180 nan 0.000 0.586 373 P HA -0.065 nan 4.420 nan 0.000 0.272 373 P C 0.553 177.653 177.300 -0.332 0.000 1.230 373 P CA 0.275 63.248 63.100 -0.211 0.000 0.788 373 P CB 0.737 32.377 31.700 -0.099 0.000 0.949 374 E N 1.746 121.861 120.200 -0.142 0.000 2.058 374 E HA -0.207 4.143 4.350 0.000 0.000 0.194 374 E C 1.754 178.284 176.600 -0.117 0.000 0.997 374 E CA 2.382 58.723 56.400 -0.098 0.000 0.801 374 E CB -0.883 28.798 29.700 -0.032 0.000 0.746 374 E HN 0.451 nan 8.360 nan 0.000 0.450 375 S N 0.336 115.993 115.700 -0.072 0.000 2.365 375 S HA -0.206 4.264 4.470 0.000 0.000 0.225 375 S C 2.143 176.671 174.600 -0.120 0.000 1.039 375 S CA 1.480 59.687 58.200 0.011 0.000 1.033 375 S CB -0.795 62.518 63.200 0.189 0.000 0.887 375 S HN 0.349 nan 8.310 nan 0.000 0.447 376 L N 0.674 121.638 121.223 -0.431 0.000 2.362 376 L HA 0.068 4.408 4.340 0.000 0.000 0.219 376 L C 2.329 178.895 176.870 -0.505 0.000 1.134 376 L CA 0.749 55.106 54.840 -0.805 0.000 0.807 376 L CB -0.510 40.630 42.059 -1.530 0.000 0.927 376 L HN 0.362 nan 8.230 nan 0.000 0.447 377 I N -0.574 119.805 120.570 -0.318 0.000 2.353 377 I HA -0.219 3.951 4.170 0.000 0.000 0.248 377 I C 2.468 178.580 176.117 -0.009 0.000 1.119 377 I CA 1.029 62.324 61.300 -0.009 0.000 1.417 377 I CB -0.221 37.802 38.000 0.038 0.000 1.078 377 I HN 0.234 nan 8.210 nan 0.000 0.421 378 R N 0.732 121.206 120.500 -0.043 0.000 2.148 378 R HA -0.116 4.225 4.340 0.000 0.000 0.223 378 R C 2.199 178.481 176.300 -0.030 0.000 1.088 378 R CA 0.761 56.850 56.100 -0.018 0.000 0.985 378 R CB -0.220 30.078 30.300 -0.002 0.000 0.880 378 R HN 0.315 nan 8.270 nan 0.000 0.451 379 K N 0.842 121.196 120.400 -0.077 0.000 2.007 379 K HA -0.112 4.208 4.320 0.000 0.000 0.206 379 K C 2.062 178.595 176.600 -0.111 0.000 1.047 379 K CA 1.953 58.166 56.287 -0.124 0.000 0.937 379 K CB 0.059 32.430 32.500 -0.215 0.000 0.718 379 K HN 0.229 nan 8.250 nan 0.000 0.438 380 T N -3.970 110.534 114.554 -0.084 0.000 3.010 380 T HA 0.178 4.528 4.350 0.000 0.000 0.252 380 T C 1.409 175.931 174.700 -0.297 0.000 1.047 380 T CA 0.760 62.789 62.100 -0.119 0.000 1.140 380 T CB 0.257 69.114 68.868 -0.018 0.000 0.885 380 T HN 0.411 nan 8.240 nan 0.000 0.464 381 G N 0.707 109.444 108.800 -0.105 0.000 2.143 381 G HA2 -0.210 3.750 3.960 0.000 0.000 0.249 381 G HA3 -0.210 3.750 3.960 0.000 0.000 0.249 381 G C -0.299 174.617 174.900 0.026 0.000 0.981 381 G CA 0.149 45.215 45.100 -0.056 0.000 0.665 381 G HN 0.606 nan 8.290 nan 0.000 0.528 382 Y N 1.694 122.088 120.300 0.156 0.000 2.320 382 Y HA 0.602 5.152 4.550 0.000 0.000 0.334 382 Y C 1.253 177.248 175.900 0.158 0.000 1.055 382 Y CA -0.700 57.445 58.100 0.075 0.000 1.143 382 Y CB 1.233 39.658 38.460 -0.060 0.000 1.193 382 Y HN 0.317 nan 8.280 nan 0.000 0.477 383 T N -0.993 113.676 114.554 0.193 0.000 2.923 383 T HA 0.283 4.633 4.350 0.000 0.000 0.281 383 T C 0.738 175.392 174.700 -0.077 0.000 0.995 383 T CA -0.790 61.388 62.100 0.129 0.000 0.985 383 T CB 0.941 69.858 68.868 0.082 0.000 1.114 383 T HN 0.402 nan 8.240 nan 0.000 0.548 384 L N 0.450 121.626 121.223 -0.077 0.000 2.549 384 L HA 0.154 4.494 4.340 0.000 0.000 0.229 384 L C 2.355 179.121 176.870 -0.175 0.000 1.158 384 L CA 1.352 56.055 54.840 -0.227 0.000 0.842 384 L CB -1.308 40.623 42.059 -0.215 0.000 0.952 384 L HN 0.902 nan 8.230 nan 0.000 0.452 385 E N -0.796 119.347 120.200 -0.096 0.000 2.016 385 E HA -0.137 4.213 4.350 0.000 0.000 0.190 385 E C 2.270 178.821 176.600 -0.082 0.000 0.985 385 E CA 1.552 57.911 56.400 -0.068 0.000 0.802 385 E CB -0.129 29.555 29.700 -0.025 0.000 0.762 385 E HN 0.463 nan 8.360 nan 0.000 0.448 386 S N 0.629 116.287 115.700 -0.071 0.000 2.383 386 S HA -0.167 4.303 4.470 0.000 0.000 0.229 386 S C 1.997 176.489 174.600 -0.181 0.000 1.030 386 S CA 1.375 59.525 58.200 -0.083 0.000 1.002 386 S CB -0.561 62.635 63.200 -0.007 0.000 0.829 386 S HN 0.296 nan 8.310 nan 0.000 0.467 387 L N 1.404 122.462 121.223 -0.275 0.000 2.552 387 L HA 0.124 4.464 4.340 0.000 0.000 0.227 387 L C 2.508 179.232 176.870 -0.243 0.000 1.146 387 L CA 0.600 55.230 54.840 -0.349 0.000 0.858 387 L CB -0.426 41.324 42.059 -0.516 0.000 0.969 387 L HN 0.340 nan 8.230 nan 0.000 0.451 388 K N 1.367 121.663 120.400 -0.173 0.000 2.002 388 K HA -0.145 4.175 4.320 0.000 0.000 0.209 388 K C -0.538 176.013 176.600 -0.082 0.000 1.048 388 K CA 1.440 57.652 56.287 -0.125 0.000 0.930 388 K CB -0.854 31.590 32.500 -0.095 0.000 0.714 388 K HN 0.126 nan 8.250 nan 0.000 0.438 389 P HA -0.160 nan 4.420 nan 0.000 0.217 389 P C 1.522 178.815 177.300 -0.011 0.000 1.148 389 P CA 1.093 64.214 63.100 0.034 0.000 0.828 389 P CB -0.202 31.568 31.700 0.117 0.000 0.783 390 C N -1.467 117.708 119.300 -0.208 0.000 2.485 390 C HA 0.090 4.550 4.460 0.000 0.000 0.278 390 C C 2.483 177.309 174.990 -0.274 0.000 1.356 390 C CA 0.039 58.681 59.018 -0.627 0.000 1.747 390 C CB -2.008 25.241 27.740 -0.818 0.000 2.001 390 C HN 0.053 nan 8.230 nan 0.000 0.501 391 L N 0.843 121.966 121.223 -0.168 0.000 2.109 391 L HA 0.010 4.350 4.340 0.000 0.000 0.207 391 L C 2.383 179.260 176.870 0.011 0.000 1.086 391 L CA 1.932 56.726 54.840 -0.076 0.000 0.760 391 L CB -0.987 41.013 42.059 -0.098 0.000 0.910 391 L HN 0.276 nan 8.230 nan 0.000 0.437 392 M N -1.012 118.591 119.600 0.006 0.000 2.077 392 M HA -0.183 4.297 4.480 0.000 0.000 0.261 392 M C 1.913 178.276 176.300 0.106 0.000 1.070 392 M CA 1.394 56.738 55.300 0.073 0.000 1.125 392 M CB -1.221 31.404 32.600 0.040 0.000 1.339 392 M HN 0.180 nan 8.290 nan 0.000 0.409 393 D N 0.622 121.054 120.400 0.053 0.000 2.116 393 D HA -0.156 4.484 4.640 0.000 0.000 0.193 393 D C 2.053 178.471 176.300 0.197 0.000 0.998 393 D CA 1.186 55.227 54.000 0.068 0.000 0.836 393 D CB -0.273 40.497 40.800 -0.050 0.000 0.951 393 D HN 0.189 nan 8.370 nan 0.000 0.449 394 L N 0.069 121.410 121.223 0.196 0.000 2.156 394 L HA -0.107 4.233 4.340 0.000 0.000 0.208 394 L C 2.169 179.179 176.870 0.233 0.000 1.095 394 L CA 1.484 56.435 54.840 0.186 0.000 0.770 394 L CB -0.517 41.575 42.059 0.056 0.000 0.914 394 L HN 0.041 nan 8.230 nan 0.000 0.439 395 H N -0.629 118.513 119.070 0.120 0.000 2.265 395 H HA -0.184 4.372 4.556 0.000 0.000 0.295 395 H C 2.163 177.580 175.328 0.148 0.000 1.084 395 H CA 2.149 58.284 56.048 0.144 0.000 1.261 395 H CB 0.030 29.838 29.762 0.077 0.000 1.360 395 H HN 0.305 nan 8.280 nan 0.000 0.487 396 Q N -0.367 119.469 119.800 0.061 0.000 2.061 396 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 396 Q C 2.459 178.499 176.000 0.067 0.000 0.984 396 Q CA 1.999 57.796 55.803 -0.010 0.000 0.846 396 Q CB -0.918 27.838 28.738 0.031 0.000 0.902 396 Q HN 0.550 nan 8.270 nan 0.000 0.421 397 T N 0.910 115.552 114.554 0.146 0.000 2.720 397 T HA -0.179 4.171 4.350 0.000 0.000 0.268 397 T C 1.565 176.379 174.700 0.190 0.000 1.037 397 T CA 1.353 63.554 62.100 0.167 0.000 1.144 397 T CB -0.404 68.571 68.868 0.178 0.000 0.864 397 T HN 0.231 nan 8.240 nan 0.000 0.444 398 Y N 1.796 122.124 120.300 0.047 0.000 2.114 398 Y HA -0.006 4.544 4.550 0.000 0.000 0.284 398 Y C 2.103 178.033 175.900 0.050 0.000 1.143 398 Y CA 0.579 58.726 58.100 0.078 0.000 1.135 398 Y CB -0.932 37.606 38.460 0.130 0.000 0.980 398 Y HN 0.169 nan 8.280 nan 0.000 0.499 399 L N -0.220 121.041 121.223 0.064 0.000 2.083 399 L HA -0.227 4.113 4.340 0.000 0.000 0.209 399 L C 1.970 178.848 176.870 0.014 0.000 1.083 399 L CA 1.718 56.516 54.840 -0.070 0.000 0.752 399 L CB -0.377 41.563 42.059 -0.198 0.000 0.899 399 L HN 0.058 nan 8.230 nan 0.000 0.433 400 K N -0.503 119.934 120.400 0.062 0.000 2.374 400 K HA 0.205 4.525 4.320 0.000 0.000 0.196 400 K C 1.948 178.627 176.600 0.132 0.000 1.023 400 K CA 0.401 56.732 56.287 0.074 0.000 1.103 400 K CB 0.294 32.825 32.500 0.053 0.000 0.848 400 K HN 0.157 nan 8.250 nan 0.000 0.528 401 A N 2.616 125.543 122.820 0.178 0.000 1.948 401 A HA -0.111 4.210 4.320 0.000 0.000 0.220 401 A C -0.637 177.059 177.584 0.186 0.000 1.177 401 A CA 1.285 53.443 52.037 0.201 0.000 0.636 401 A CB -1.202 17.952 19.000 0.257 0.000 0.815 401 A HN 0.150 nan 8.150 nan 0.000 0.449 402 P HA -0.047 nan 4.420 nan 0.000 0.230 402 P C 0.910 178.276 177.300 0.109 0.000 1.158 402 P CA 1.066 64.242 63.100 0.127 0.000 0.769 402 P CB 0.136 31.895 31.700 0.097 0.000 0.807 403 Q N -2.900 116.967 119.800 0.112 0.000 2.378 403 Q HA 0.051 4.391 4.340 0.000 0.000 0.229 403 Q C 0.781 176.839 176.000 0.096 0.000 0.882 403 Q CA 0.082 55.935 55.803 0.082 0.000 0.936 403 Q CB -0.475 28.292 28.738 0.048 0.000 1.092 403 Q HN 0.310 nan 8.270 nan 0.000 0.535 404 H N 0.149 119.244 119.070 0.043 0.000 3.115 404 H HA -0.017 4.539 4.556 0.000 0.000 0.324 404 H C 0.937 176.288 175.328 0.039 0.000 1.007 404 H CA 0.875 56.947 56.048 0.038 0.000 1.385 404 H CB 0.993 30.777 29.762 0.038 0.000 1.351 404 H HN 0.300 nan 8.280 nan 0.000 0.592 405 A N 4.834 127.788 122.820 0.224 0.000 2.024 405 A HA -0.165 4.155 4.320 0.000 0.000 0.220 405 A C 0.973 178.697 177.584 0.233 0.000 1.164 405 A CA 1.106 53.257 52.037 0.190 0.000 0.643 405 A CB 0.047 19.115 19.000 0.114 0.000 0.806 405 A HN 0.615 nan 8.150 nan 0.000 0.451 406 Q N -0.604 119.407 119.800 0.351 0.000 2.290 406 Q HA 0.493 4.833 4.340 0.000 0.000 0.259 406 Q C 0.036 176.053 176.000 0.028 0.000 0.941 406 Q CA -0.104 55.764 55.803 0.108 0.000 0.912 406 Q CB 1.590 30.297 28.738 -0.053 0.000 1.244 406 Q HN 0.353 nan 8.270 nan 0.000 0.441 407 Q N 0.554 120.385 119.800 0.051 0.000 2.140 407 Q HA 0.216 4.556 4.340 0.000 0.000 0.227 407 Q C 0.670 176.713 176.000 0.071 0.000 0.798 407 Q CA 0.065 55.906 55.803 0.064 0.000 0.987 407 Q CB 0.866 29.656 28.738 0.087 0.000 1.161 407 Q HN 0.509 nan 8.270 nan 0.000 0.480 408 S N 0.903 116.636 115.700 0.055 0.000 2.419 408 S HA -0.050 4.420 4.470 0.000 0.000 0.235 408 S C 1.870 176.524 174.600 0.089 0.000 1.019 408 S CA 0.929 59.169 58.200 0.066 0.000 0.982 408 S CB 0.015 63.247 63.200 0.053 0.000 0.789 408 S HN 0.334 nan 8.310 nan 0.000 0.490 409 I N 0.738 121.354 120.570 0.077 0.000 2.277 409 I HA -0.101 4.069 4.170 0.000 0.000 0.243 409 I C 2.623 178.966 176.117 0.377 0.000 1.094 409 I CA 0.809 62.200 61.300 0.151 0.000 1.393 409 I CB -0.228 37.721 38.000 -0.085 0.000 1.078 409 I HN 0.134 nan 8.210 nan 0.000 0.417 410 R N 0.750 121.451 120.500 0.336 0.000 2.097 410 R HA -0.207 4.133 4.340 0.000 0.000 0.236 410 R C 2.257 178.716 176.300 0.263 0.000 1.135 410 R CA 1.618 57.955 56.100 0.395 0.000 0.934 410 R CB -0.405 30.059 30.300 0.274 0.000 0.846 410 R HN 0.270 nan 8.270 nan 0.000 0.431 411 E N 0.703 121.011 120.200 0.180 0.000 2.147 411 E HA -0.251 4.099 4.350 0.000 0.000 0.199 411 E C 1.772 178.449 176.600 0.129 0.000 1.005 411 E CA 1.293 57.771 56.400 0.130 0.000 0.810 411 E CB -0.216 29.542 29.700 0.096 0.000 0.736 411 E HN 0.350 nan 8.360 nan 0.000 0.460 412 K N -0.214 120.276 120.400 0.150 0.000 2.057 412 K HA -0.130 4.190 4.320 0.000 0.000 0.206 412 K C 1.223 177.840 176.600 0.029 0.000 1.050 412 K CA 0.987 57.311 56.287 0.061 0.000 0.935 412 K CB -0.137 32.356 32.500 -0.012 0.000 0.715 412 K HN 0.110 nan 8.250 nan 0.000 0.439 413 Y N 0.998 121.350 120.300 0.087 0.000 2.496 413 Y HA 0.124 4.674 4.550 -0.000 0.000 0.313 413 Y C 1.262 177.190 175.900 0.047 0.000 1.184 413 Y CA 0.198 58.338 58.100 0.067 0.000 1.275 413 Y CB 0.461 38.943 38.460 0.037 0.000 1.103 413 Y HN 0.051 nan 8.280 nan 0.000 0.513 414 K N -0.461 120.032 120.400 0.156 0.000 2.284 414 K HA 0.038 4.358 4.320 0.000 0.000 0.198 414 K C 0.416 177.066 176.600 0.083 0.000 1.048 414 K CA 0.032 56.377 56.287 0.096 0.000 0.987 414 K CB 0.190 32.734 32.500 0.074 0.000 0.800 414 K HN 0.173 nan 8.250 nan 0.000 0.486 415 N N 0.870 119.625 118.700 0.092 0.000 2.381 415 N HA -0.082 4.658 4.740 0.000 0.000 0.241 415 N C 1.034 176.535 175.510 -0.015 0.000 1.279 415 N CA 0.436 53.506 53.050 0.033 0.000 0.896 415 N CB 1.085 39.586 38.487 0.022 0.000 1.118 415 N HN 0.084 nan 8.380 nan 0.000 0.438 416 S N 0.656 116.305 115.700 -0.084 0.000 2.419 416 S HA -0.182 4.288 4.470 0.000 0.000 0.233 416 S C 1.606 176.009 174.600 -0.327 0.000 1.016 416 S CA 1.032 59.138 58.200 -0.156 0.000 0.974 416 S CB -0.096 63.024 63.200 -0.135 0.000 0.786 416 S HN 0.660 nan 8.310 nan 0.000 0.492 417 K N 0.369 120.552 120.400 -0.362 0.000 2.103 417 K HA -0.123 4.197 4.320 0.000 0.000 0.207 417 K C 0.368 176.558 176.600 -0.684 0.000 1.048 417 K CA 1.356 57.298 56.287 -0.575 0.000 0.930 417 K CB -0.238 31.854 32.500 -0.680 0.000 0.716 417 K HN 0.597 nan 8.250 nan 0.000 0.444 418 Y N 0.374 120.605 120.300 -0.115 0.000 2.756 418 Y HA 0.188 4.738 4.550 0.000 0.000 0.300 418 Y C -0.648 175.383 175.900 0.218 0.000 1.113 418 Y CA -0.513 57.641 58.100 0.090 0.000 1.291 418 Y CB -0.446 37.998 38.460 -0.027 0.000 1.175 418 Y HN 0.183 nan 8.280 nan 0.000 0.534 419 H N -1.311 117.799 119.070 0.068 0.000 2.636 419 H HA -0.198 4.358 4.556 0.000 0.000 0.312 419 H C 1.738 177.103 175.328 0.062 0.000 1.106 419 H CA 0.484 56.563 56.048 0.051 0.000 1.139 419 H CB -1.642 28.149 29.762 0.048 0.000 1.423 419 H HN 0.634 nan 8.280 nan 0.000 0.407 420 G N -0.349 108.538 108.800 0.146 0.000 2.352 420 G HA2 -0.369 3.591 3.960 0.000 0.000 0.295 420 G HA3 -0.369 3.591 3.960 0.000 0.000 0.295 420 G C 1.361 176.297 174.900 0.060 0.000 0.991 420 G CA 1.359 46.518 45.100 0.098 0.000 0.796 420 G HN 1.242 nan 8.290 nan 0.000 0.511 421 V N -1.346 118.612 119.914 0.074 0.000 3.026 421 V HA -0.051 4.069 4.120 0.000 0.000 0.265 421 V C 2.530 178.468 176.094 -0.261 0.000 1.121 421 V CA 2.459 64.738 62.300 -0.036 0.000 1.142 421 V CB -0.460 31.368 31.823 0.008 0.000 0.730 421 V HN 1.132 nan 8.190 nan 0.000 0.503 422 S N -0.019 115.460 115.700 -0.368 0.000 2.561 422 S HA 0.116 4.586 4.470 0.000 0.000 0.225 422 S C 1.610 176.109 174.600 -0.168 0.000 0.977 422 S CA 1.187 59.027 58.200 -0.599 0.000 0.926 422 S CB -0.534 62.381 63.200 -0.476 0.000 0.769 422 S HN 0.635 nan 8.310 nan 0.000 0.533 423 L N 0.614 121.795 121.223 -0.071 0.000 2.375 423 L HA 0.333 4.673 4.340 0.000 0.000 0.215 423 L C 0.664 177.536 176.870 0.003 0.000 1.108 423 L CA -0.066 54.770 54.840 -0.007 0.000 0.830 423 L CB -0.434 41.630 42.059 0.009 0.000 0.959 423 L HN 0.253 nan 8.230 nan 0.000 0.457 424 L N 0.065 121.290 121.223 0.003 0.000 2.482 424 L HA 0.016 4.356 4.340 0.000 0.000 0.273 424 L C -0.211 176.668 176.870 0.015 0.000 1.228 424 L CA 0.038 54.889 54.840 0.018 0.000 0.827 424 L CB -0.181 41.899 42.059 0.036 0.000 1.099 424 L HN 0.112 nan 8.230 nan 0.000 0.494 425 N N 1.014 119.698 118.700 -0.028 0.000 2.456 425 N HA 0.367 5.107 4.740 0.000 0.000 0.288 425 N C -2.435 172.962 175.510 -0.189 0.000 1.059 425 N CA -1.211 51.785 53.050 -0.090 0.000 0.946 425 N CB 0.746 39.195 38.487 -0.062 0.000 1.150 425 N HN 0.474 nan 8.380 nan 0.000 0.479 426 P HA 0.133 nan 4.420 nan 0.000 0.271 426 P C -2.559 174.627 177.300 -0.190 0.000 1.218 426 P CA -0.944 61.781 63.100 -0.625 0.000 0.780 426 P CB -0.186 30.940 31.700 -0.957 0.000 0.901 427 P HA 0.066 nan 4.420 nan 0.000 0.266 427 P C 0.309 177.738 177.300 0.214 0.000 1.195 427 P CA 0.279 63.462 63.100 0.138 0.000 0.768 427 P CB 0.900 32.786 31.700 0.309 0.000 0.838 428 E N 0.229 120.522 120.200 0.155 0.000 2.340 428 E HA 0.030 4.380 4.350 0.000 0.000 0.194 428 E C 0.167 176.918 176.600 0.251 0.000 0.996 428 E CA 0.629 57.111 56.400 0.135 0.000 0.869 428 E CB 0.159 29.895 29.700 0.058 0.000 0.835 428 E HN 0.589 nan 8.360 nan 0.000 0.493 429 T N -1.788 112.899 114.554 0.221 0.000 2.916 429 T HA 0.450 4.800 4.350 0.000 0.000 0.305 429 T C 0.409 175.105 174.700 -0.006 0.000 1.119 429 T CA -0.726 61.453 62.100 0.133 0.000 1.008 429 T CB 1.574 70.496 68.868 0.090 0.000 1.129 429 T HN -0.094 nan 8.240 nan 0.000 0.480 430 L N 0.307 121.418 121.223 -0.186 0.000 2.642 430 L HA 0.380 4.720 4.340 0.000 0.000 0.233 430 L C 0.104 176.784 176.870 -0.317 0.000 1.077 430 L CA -0.403 54.182 54.840 -0.425 0.000 0.879 430 L CB -0.264 41.501 42.059 -0.490 0.000 1.151 430 L HN 0.843 nan 8.230 nan 0.000 0.495 431 N N 1.178 119.798 118.700 -0.133 0.000 2.621 431 N HA -0.137 4.603 4.740 0.000 0.000 0.269 431 N C -1.201 174.257 175.510 -0.086 0.000 1.154 431 N CA 0.192 53.202 53.050 -0.067 0.000 0.696 431 N CB -0.939 37.544 38.487 -0.007 0.000 0.878 431 N HN 0.185 nan 8.380 nan 0.000 0.550 432 L N 0.000 121.175 121.223 -0.079 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 432 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502