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 2i40_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 0.000 175.874 175.900 -0.043 0.000 1.272 178 Y CA 0.000 58.080 58.100 -0.034 0.000 1.940 178 Y CB 0.000 38.393 38.460 -0.112 0.000 1.050 179 H N 0.987 120.075 119.070 0.029 0.000 2.353 179 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 179 H C 1.718 177.098 175.328 0.088 0.000 1.090 179 H CA 1.579 57.655 56.048 0.048 0.000 1.327 179 H CB -0.020 29.763 29.762 0.036 0.000 1.383 179 H HN 0.712 nan 8.280 nan 0.000 0.508 180 E N 0.883 121.204 120.200 0.202 0.000 2.038 180 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 180 E C 1.838 178.538 176.600 0.166 0.000 1.000 180 E CA 1.149 57.647 56.400 0.164 0.000 0.803 180 E CB -0.136 29.632 29.700 0.114 0.000 0.750 180 E HN 0.480 nan 8.360 nan 0.000 0.448 181 D N 0.660 121.127 120.400 0.110 0.000 2.104 181 D HA -0.139 4.501 4.640 -0.000 0.000 0.194 181 D C 2.095 178.463 176.300 0.114 0.000 0.994 181 D CA 0.808 54.862 54.000 0.089 0.000 0.830 181 D CB -0.364 40.454 40.800 0.031 0.000 0.959 181 D HN 0.189 nan 8.370 nan 0.000 0.452 182 I N 0.243 120.866 120.570 0.088 0.000 2.179 182 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 182 I C 2.507 178.703 176.117 0.132 0.000 1.088 182 I CA 1.146 62.500 61.300 0.091 0.000 1.357 182 I CB -0.375 37.631 38.000 0.010 0.000 1.051 182 I HN 0.196 nan 8.210 nan 0.000 0.409 183 H N 1.067 120.181 119.070 0.074 0.000 2.319 183 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 183 H C 2.168 177.583 175.328 0.145 0.000 1.092 183 H CA 2.309 58.416 56.048 0.098 0.000 1.302 183 H CB -0.031 29.820 29.762 0.148 0.000 1.373 183 H HN 0.232 nan 8.280 nan 0.000 0.497 184 T N 0.447 115.101 114.554 0.166 0.000 2.720 184 T HA -0.217 4.133 4.350 -0.000 0.000 0.268 184 T C 1.750 176.500 174.700 0.083 0.000 1.037 184 T CA 1.654 63.820 62.100 0.109 0.000 1.144 184 T CB -0.710 68.246 68.868 0.148 0.000 0.864 184 T HN 0.436 nan 8.240 nan 0.000 0.444 185 Y N 1.421 121.721 120.300 -0.001 0.000 2.242 185 Y HA 0.033 4.583 4.550 -0.000 0.000 0.291 185 Y C 1.975 177.865 175.900 -0.017 0.000 1.137 185 Y CA 0.888 58.985 58.100 -0.006 0.000 1.181 185 Y CB -0.430 38.025 38.460 -0.009 0.000 0.989 185 Y HN 0.133 nan 8.280 nan 0.000 0.527 186 L N -0.499 120.671 121.223 -0.088 0.000 2.093 186 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 186 L C 2.620 179.503 176.870 0.021 0.000 1.085 186 L CA 0.973 55.716 54.840 -0.162 0.000 0.755 186 L CB -0.474 41.362 42.059 -0.372 0.000 0.904 186 L HN 0.092 nan 8.230 nan 0.000 0.435 187 R N 0.167 120.684 120.500 0.028 0.000 2.081 187 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 187 R C 2.057 178.350 176.300 -0.011 0.000 1.131 187 R CA 1.443 57.569 56.100 0.043 0.000 0.960 187 R CB -0.428 29.831 30.300 -0.069 0.000 0.856 187 R HN 0.500 nan 8.270 nan 0.000 0.436 188 E N 0.055 120.210 120.200 -0.074 0.000 2.051 188 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 188 E C 1.767 178.272 176.600 -0.157 0.000 0.991 188 E CA 1.000 57.339 56.400 -0.103 0.000 0.799 188 E CB 0.107 29.742 29.700 -0.109 0.000 0.748 188 E HN 0.049 nan 8.360 nan 0.000 0.449 189 M N 1.082 120.506 119.600 -0.294 0.000 2.319 189 M HA -0.110 4.370 4.480 -0.000 0.000 0.265 189 M C 2.029 178.271 176.300 -0.097 0.000 1.068 189 M CA 1.391 56.530 55.300 -0.267 0.000 1.118 189 M CB -0.771 31.566 32.600 -0.440 0.000 1.395 189 M HN 0.282 nan 8.290 nan 0.000 0.435 190 E N -0.208 119.979 120.200 -0.022 0.000 2.204 190 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 190 E C 1.787 178.398 176.600 0.019 0.000 0.989 190 E CA 1.082 57.508 56.400 0.044 0.000 0.824 190 E CB -0.485 29.293 29.700 0.131 0.000 0.756 190 E HN 0.251 nan 8.360 nan 0.000 0.477 191 V N 1.468 121.382 119.914 0.000 0.000 2.379 191 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 191 V C 2.237 178.328 176.094 -0.004 0.000 1.044 191 V CA 1.952 64.253 62.300 0.001 0.000 1.036 191 V CB -0.402 31.421 31.823 -0.000 0.000 0.664 191 V HN 0.219 nan 8.190 nan 0.000 0.453 192 K N -0.934 119.455 120.400 -0.019 0.000 2.148 192 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 192 K C 1.706 178.301 176.600 -0.008 0.000 1.050 192 K CA 1.401 57.677 56.287 -0.017 0.000 0.942 192 K CB -0.218 32.263 32.500 -0.032 0.000 0.724 192 K HN 0.393 nan 8.250 nan 0.000 0.446 193 C N 1.961 121.258 119.300 -0.004 0.000 2.780 193 C HA 0.106 4.566 4.460 -0.000 0.000 0.287 193 C C 0.443 175.450 174.990 0.028 0.000 1.288 193 C CA -0.776 58.248 59.018 0.011 0.000 1.713 193 C CB -1.134 26.613 27.740 0.012 0.000 1.955 193 C HN 0.316 nan 8.230 nan 0.000 0.613 194 K N 2.379 122.794 120.400 0.026 0.000 2.270 194 K HA 0.404 4.724 4.320 -0.000 0.000 0.276 194 K C -2.502 174.121 176.600 0.038 0.000 1.023 194 K CA -0.549 55.761 56.287 0.038 0.000 0.955 194 K CB 0.510 33.029 32.500 0.032 0.000 0.975 194 K HN 0.052 nan 8.250 nan 0.000 0.471 195 P HA 0.121 nan 4.420 nan 0.000 0.276 195 P C -1.152 176.202 177.300 0.090 0.000 1.261 195 P CA -0.599 62.540 63.100 0.065 0.000 0.800 195 P CB 0.610 32.376 31.700 0.111 0.000 1.066 196 K N 0.362 120.827 120.400 0.109 0.000 2.379 196 K HA 0.132 4.452 4.320 -0.000 0.000 0.284 196 K C 1.246 177.946 176.600 0.168 0.000 1.044 196 K CA -0.529 55.827 56.287 0.116 0.000 0.974 196 K CB 0.557 33.117 32.500 0.100 0.000 0.962 196 K HN 0.084 nan 8.250 nan 0.000 0.474 197 V N 2.437 122.389 119.914 0.063 0.000 2.407 197 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 197 V C 1.604 177.667 176.094 -0.052 0.000 1.055 197 V CA 2.234 64.534 62.300 -0.000 0.000 1.049 197 V CB -0.262 31.531 31.823 -0.050 0.000 0.662 197 V HN 1.054 nan 8.190 nan 0.000 0.455 198 G N -1.372 107.411 108.800 -0.027 0.000 3.702 198 G HA2 0.058 4.018 3.960 -0.000 0.000 0.288 198 G HA3 0.058 4.018 3.960 -0.000 0.000 0.288 198 G C 0.861 175.739 174.900 -0.036 0.000 1.193 198 G CA 0.196 45.258 45.100 -0.064 0.000 0.952 198 G HN 0.640 nan 8.290 nan 0.000 0.544 199 Y N -0.819 119.472 120.300 -0.016 0.000 2.242 199 Y HA -0.003 4.547 4.550 -0.000 0.000 0.291 199 Y C 2.259 178.157 175.900 -0.004 0.000 1.137 199 Y CA 1.237 59.331 58.100 -0.010 0.000 1.181 199 Y CB -0.328 38.130 38.460 -0.005 0.000 0.989 199 Y HN 0.193 nan 8.280 nan 0.000 0.527 200 M N 1.335 120.650 119.600 -0.475 0.000 2.213 200 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 200 M C 1.831 178.080 176.300 -0.085 0.000 1.062 200 M CA 1.659 56.794 55.300 -0.275 0.000 1.105 200 M CB -0.452 31.909 32.600 -0.398 0.000 1.385 200 M HN 0.254 nan 8.290 nan 0.000 0.417 201 K N -0.489 119.860 120.400 -0.086 0.000 2.209 201 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 201 K C 1.461 178.057 176.600 -0.006 0.000 1.048 201 K CA 1.230 57.492 56.287 -0.041 0.000 0.940 201 K CB -0.099 32.375 32.500 -0.044 0.000 0.729 201 K HN 0.410 nan 8.250 nan 0.000 0.451 202 K N 0.394 120.806 120.400 0.021 0.000 2.404 202 K HA 0.055 4.375 4.320 -0.000 0.000 0.194 202 K C 0.145 176.777 176.600 0.053 0.000 1.023 202 K CA 0.117 56.426 56.287 0.036 0.000 1.094 202 K CB 0.499 33.026 32.500 0.045 0.000 0.841 202 K HN 0.014 nan 8.250 nan 0.000 0.523 203 Q N 1.568 121.411 119.800 0.072 0.000 2.377 203 Q HA 0.098 4.438 4.340 -0.000 0.000 0.249 203 Q C -1.832 174.196 176.000 0.047 0.000 1.005 203 Q CA -1.600 54.250 55.803 0.079 0.000 0.912 203 Q CB 1.237 30.053 28.738 0.130 0.000 1.223 203 Q HN 0.067 nan 8.270 nan 0.000 0.459 204 P HA -0.105 nan 4.420 nan 0.000 0.221 204 P C 0.401 177.716 177.300 0.025 0.000 1.150 204 P CA 1.053 64.167 63.100 0.024 0.000 0.800 204 P CB 0.626 32.337 31.700 0.019 0.000 0.787 205 D N -0.670 119.751 120.400 0.035 0.000 2.454 205 D HA 0.115 4.755 4.640 -0.000 0.000 0.214 205 D C 0.887 177.211 176.300 0.041 0.000 1.088 205 D CA -0.128 53.892 54.000 0.034 0.000 0.855 205 D CB 0.290 41.111 40.800 0.035 0.000 1.025 205 D HN 0.186 nan 8.370 nan 0.000 0.502 206 I N -1.192 119.410 120.570 0.054 0.000 2.797 206 I HA 0.667 4.837 4.170 -0.000 0.000 0.307 206 I C -0.395 175.752 176.117 0.049 0.000 1.033 206 I CA -0.683 60.654 61.300 0.062 0.000 1.071 206 I CB 2.175 40.230 38.000 0.092 0.000 1.255 206 I HN -0.144 nan 8.210 nan 0.000 0.445 207 T N -0.207 114.372 114.554 0.042 0.000 2.887 207 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 207 T C 0.372 175.084 174.700 0.019 0.000 1.087 207 T CA -0.715 61.395 62.100 0.017 0.000 1.009 207 T CB 1.511 70.385 68.868 0.010 0.000 1.203 207 T HN 0.762 nan 8.240 nan 0.000 0.518 208 N N 0.450 119.144 118.700 -0.010 0.000 2.094 208 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 208 N C 2.047 177.580 175.510 0.037 0.000 1.023 208 N CA 1.375 54.425 53.050 -0.001 0.000 0.857 208 N CB -0.185 38.288 38.487 -0.023 0.000 1.013 208 N HN 0.567 nan 8.380 nan 0.000 0.426 209 S N 0.677 116.395 115.700 0.030 0.000 2.359 209 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 209 S C 1.907 176.543 174.600 0.060 0.000 1.035 209 S CA 1.133 59.359 58.200 0.043 0.000 1.018 209 S CB -0.118 63.096 63.200 0.023 0.000 0.876 209 S HN 0.223 nan 8.310 nan 0.000 0.448 210 M N 0.498 120.130 119.600 0.054 0.000 2.117 210 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 210 M C 2.462 178.813 176.300 0.086 0.000 1.065 210 M CA 1.537 56.874 55.300 0.062 0.000 1.114 210 M CB -0.405 32.229 32.600 0.055 0.000 1.361 210 M HN 0.294 nan 8.290 nan 0.000 0.408 211 R N 0.632 121.189 120.500 0.095 0.000 2.081 211 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 211 R C 2.186 178.558 176.300 0.121 0.000 1.131 211 R CA 1.686 57.858 56.100 0.119 0.000 0.960 211 R CB -0.279 30.096 30.300 0.125 0.000 0.856 211 R HN 0.367 nan 8.270 nan 0.000 0.436 212 A N 1.212 124.100 122.820 0.114 0.000 1.883 212 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 212 A C 2.175 179.840 177.584 0.135 0.000 1.186 212 A CA 1.521 53.635 52.037 0.128 0.000 0.624 212 A CB -0.545 18.554 19.000 0.164 0.000 0.822 212 A HN 0.373 nan 8.150 nan 0.000 0.444 213 I N -0.890 119.757 120.570 0.128 0.000 2.208 213 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 213 I C 2.477 178.701 176.117 0.179 0.000 1.097 213 I CA 1.450 62.828 61.300 0.131 0.000 1.363 213 I CB -0.317 37.735 38.000 0.087 0.000 1.051 213 I HN 0.437 nan 8.210 nan 0.000 0.413 214 L N 0.468 121.796 121.223 0.174 0.000 1.994 214 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 214 L C 2.430 179.489 176.870 0.315 0.000 1.071 214 L CA 1.834 56.829 54.840 0.260 0.000 0.745 214 L CB -0.459 41.722 42.059 0.203 0.000 0.892 214 L HN -0.035 nan 8.230 nan 0.000 0.431 215 V N -0.032 119.998 119.914 0.194 0.000 2.295 215 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 215 V C 2.342 178.506 176.094 0.116 0.000 1.049 215 V CA 2.070 64.447 62.300 0.127 0.000 1.024 215 V CB -0.902 30.961 31.823 0.067 0.000 0.648 215 V HN 0.605 nan 8.190 nan 0.000 0.447 216 D N -1.206 119.271 120.400 0.129 0.000 2.133 216 D HA -0.295 4.345 4.640 -0.000 0.000 0.195 216 D C 1.859 178.266 176.300 0.178 0.000 0.997 216 D CA 1.899 55.972 54.000 0.122 0.000 0.840 216 D CB -0.228 40.650 40.800 0.129 0.000 0.947 216 D HN 0.594 nan 8.370 nan 0.000 0.452 217 W N 0.678 122.012 121.300 0.057 0.000 2.381 217 W HA -0.029 4.631 4.660 -0.000 0.000 0.301 217 W C 1.736 178.303 176.519 0.080 0.000 1.205 217 W CA 0.979 58.366 57.345 0.069 0.000 1.285 217 W CB -0.416 29.090 29.460 0.077 0.000 1.133 217 W HN 0.014 nan 8.180 nan 0.000 0.521 218 L N 0.025 121.204 121.223 -0.074 0.000 2.083 218 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 218 L C 2.312 179.075 176.870 -0.178 0.000 1.083 218 L CA 1.323 56.008 54.840 -0.258 0.000 0.752 218 L CB -1.223 40.804 42.059 -0.053 0.000 0.899 218 L HN -0.121 nan 8.230 nan 0.000 0.433 219 V N -0.146 119.725 119.914 -0.072 0.000 2.255 219 V HA -0.330 3.790 4.120 -0.000 0.000 0.247 219 V C 2.383 178.447 176.094 -0.049 0.000 1.051 219 V CA 2.002 64.282 62.300 -0.032 0.000 1.018 219 V CB -0.527 31.303 31.823 0.013 0.000 0.641 219 V HN 0.467 nan 8.190 nan 0.000 0.445 220 E N -0.291 119.865 120.200 -0.073 0.000 2.085 220 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 220 E C 2.251 178.764 176.600 -0.145 0.000 0.994 220 E CA 1.621 57.974 56.400 -0.078 0.000 0.801 220 E CB -0.218 29.460 29.700 -0.038 0.000 0.743 220 E HN 0.459 nan 8.360 nan 0.000 0.453 221 V N 0.605 120.346 119.914 -0.287 0.000 2.295 221 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 221 V C 2.340 178.408 176.094 -0.044 0.000 1.049 221 V CA 2.004 64.164 62.300 -0.233 0.000 1.024 221 V CB -1.005 30.542 31.823 -0.461 0.000 0.648 221 V HN 0.432 nan 8.190 nan 0.000 0.447 222 G N -0.505 108.267 108.800 -0.045 0.000 2.476 222 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 222 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 222 G C 1.499 176.421 174.900 0.036 0.000 1.164 222 G CA 0.877 45.995 45.100 0.029 0.000 0.768 222 G HN 0.464 nan 8.290 nan 0.000 0.560 223 E N 0.558 120.760 120.200 0.003 0.000 2.031 223 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 223 E C 2.567 179.139 176.600 -0.046 0.000 0.994 223 E CA 0.689 57.087 56.400 -0.004 0.000 0.800 223 E CB -0.333 29.365 29.700 -0.004 0.000 0.752 223 E HN 0.356 nan 8.360 nan 0.000 0.447 224 E N -0.162 119.975 120.200 -0.106 0.000 2.085 224 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 224 E C 1.588 177.992 176.600 -0.326 0.000 0.994 224 E CA 0.963 57.218 56.400 -0.242 0.000 0.801 224 E CB -0.193 29.298 29.700 -0.348 0.000 0.743 224 E HN 0.383 nan 8.360 nan 0.000 0.453 225 Y N -0.126 120.123 120.300 -0.084 0.000 2.468 225 Y HA 0.138 4.688 4.550 -0.000 0.000 0.268 225 Y C 0.327 176.210 175.900 -0.028 0.000 1.177 225 Y CA -0.183 57.871 58.100 -0.077 0.000 1.265 225 Y CB 0.420 38.790 38.460 -0.150 0.000 1.103 225 Y HN -0.163 nan 8.280 nan 0.000 0.522 226 K N 0.358 120.809 120.400 0.086 0.000 3.150 226 K HA -0.186 4.134 4.320 -0.000 0.000 0.267 226 K C -0.963 175.693 176.600 0.094 0.000 1.028 226 K CA 0.377 56.704 56.287 0.068 0.000 0.753 226 K CB -1.928 30.600 32.500 0.046 0.000 1.288 226 K HN 0.332 nan 8.250 nan 0.000 0.473 227 L N 0.613 121.902 121.223 0.109 0.000 2.421 227 L HA 0.279 4.619 4.340 -0.000 0.000 0.263 227 L C 1.172 178.106 176.870 0.107 0.000 1.122 227 L CA -1.116 53.793 54.840 0.114 0.000 0.804 227 L CB 0.687 42.824 42.059 0.130 0.000 1.150 227 L HN 0.117 nan 8.230 nan 0.000 0.457 228 Q N 1.024 120.888 119.800 0.106 0.000 2.474 228 Q HA 0.026 4.366 4.340 -0.000 0.000 0.256 228 Q C 0.530 176.615 176.000 0.141 0.000 1.048 228 Q CA -0.004 55.868 55.803 0.115 0.000 0.922 228 Q CB 0.402 29.199 28.738 0.099 0.000 1.288 228 Q HN 0.468 nan 8.270 nan 0.000 0.484 229 N N 1.354 120.161 118.700 0.179 0.000 2.244 229 N HA -0.167 4.573 4.740 -0.000 0.000 0.183 229 N C 1.388 177.064 175.510 0.277 0.000 1.016 229 N CA 0.808 54.000 53.050 0.237 0.000 0.866 229 N CB 0.059 38.723 38.487 0.294 0.000 0.980 229 N HN 0.530 nan 8.380 nan 0.000 0.430 230 E N 0.748 121.058 120.200 0.182 0.000 2.097 230 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 230 E C 1.497 178.180 176.600 0.139 0.000 1.000 230 E CA 1.567 58.049 56.400 0.138 0.000 0.804 230 E CB -0.510 29.246 29.700 0.093 0.000 0.740 230 E HN 0.262 nan 8.360 nan 0.000 0.454 231 T N 1.099 115.726 114.554 0.122 0.000 2.684 231 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 231 T C 1.742 176.463 174.700 0.033 0.000 1.036 231 T CA 1.400 63.551 62.100 0.087 0.000 1.148 231 T CB -0.494 68.436 68.868 0.104 0.000 0.863 231 T HN 0.201 nan 8.240 nan 0.000 0.436 232 L N 0.992 122.247 121.223 0.054 0.000 2.012 232 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 232 L C 2.380 179.204 176.870 -0.077 0.000 1.073 232 L CA 1.917 56.747 54.840 -0.018 0.000 0.748 232 L CB -0.890 41.153 42.059 -0.026 0.000 0.891 232 L HN 0.372 nan 8.230 nan 0.000 0.431 233 H N -0.587 118.454 119.070 -0.048 0.000 2.352 233 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 233 H C 2.327 177.556 175.328 -0.166 0.000 1.097 233 H CA 2.128 58.133 56.048 -0.072 0.000 1.311 233 H CB -0.112 29.628 29.762 -0.037 0.000 1.377 233 H HN 0.378 nan 8.280 nan 0.000 0.504 234 L N 0.234 121.385 121.223 -0.119 0.000 2.017 234 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 234 L C 3.018 179.361 176.870 -0.879 0.000 1.073 234 L CA 0.929 55.476 54.840 -0.489 0.000 0.745 234 L CB -0.501 41.290 42.059 -0.447 0.000 0.894 234 L HN 0.201 nan 8.230 nan 0.000 0.432 235 A N -0.248 122.259 122.820 -0.522 0.000 1.917 235 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 235 A C 2.338 179.798 177.584 -0.206 0.000 1.182 235 A CA 2.172 54.003 52.037 -0.344 0.000 0.633 235 A CB -0.986 17.941 19.000 -0.121 0.000 0.819 235 A HN 0.214 nan 8.150 nan 0.000 0.448 236 V N 1.308 121.131 119.914 -0.151 0.000 2.343 236 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 236 V C 2.533 178.611 176.094 -0.027 0.000 1.051 236 V CA 2.109 64.375 62.300 -0.056 0.000 1.036 236 V CB -1.039 30.752 31.823 -0.053 0.000 0.654 236 V HN 0.804 nan 8.190 nan 0.000 0.451 237 N N -0.134 118.512 118.700 -0.089 0.000 2.069 237 N HA -0.234 4.506 4.740 -0.000 0.000 0.191 237 N C 2.008 177.582 175.510 0.107 0.000 1.031 237 N CA 2.111 55.155 53.050 -0.009 0.000 0.852 237 N CB -0.279 38.183 38.487 -0.042 0.000 1.018 237 N HN 0.671 nan 8.380 nan 0.000 0.423 238 Y N 0.809 121.097 120.300 -0.020 0.000 2.145 238 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 238 Y C 2.643 178.541 175.900 -0.004 0.000 1.145 238 Y CA 0.536 58.616 58.100 -0.033 0.000 1.148 238 Y CB -0.189 38.227 38.460 -0.074 0.000 0.981 238 Y HN 0.014 nan 8.280 nan 0.000 0.507 239 I N 0.369 121.025 120.570 0.144 0.000 2.163 239 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 239 I C 1.934 178.092 176.117 0.069 0.000 1.085 239 I CA 1.476 62.833 61.300 0.095 0.000 1.347 239 I CB -0.430 37.617 38.000 0.079 0.000 1.044 239 I HN 0.233 nan 8.210 nan 0.000 0.408 240 D N 0.559 120.991 120.400 0.054 0.000 2.117 240 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 240 D C 2.393 178.574 176.300 -0.198 0.000 0.987 240 D CA 1.249 55.229 54.000 -0.034 0.000 0.829 240 D CB -0.216 40.671 40.800 0.144 0.000 0.961 240 D HN 0.302 nan 8.370 nan 0.000 0.460 241 R N -0.400 120.079 120.500 -0.035 0.000 2.075 241 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 241 R C 2.277 178.528 176.300 -0.083 0.000 1.126 241 R CA 0.686 56.756 56.100 -0.050 0.000 0.963 241 R CB -0.447 29.867 30.300 0.024 0.000 0.858 241 R HN 0.138 nan 8.270 nan 0.000 0.435 242 F N 1.302 121.163 119.950 -0.148 0.000 2.095 242 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 242 F C 1.725 177.406 175.800 -0.198 0.000 1.104 242 F CA 1.492 59.406 58.000 -0.143 0.000 1.232 242 F CB -0.091 38.849 39.000 -0.099 0.000 0.987 242 F HN -0.080 nan 8.300 nan 0.000 0.475 243 L N -0.701 120.448 121.223 -0.124 0.000 2.456 243 L HA -0.149 4.191 4.340 -0.000 0.000 0.224 243 L C 2.115 178.658 176.870 -0.546 0.000 1.148 243 L CA 0.715 55.363 54.840 -0.320 0.000 0.825 243 L CB -0.723 41.119 42.059 -0.363 0.000 0.937 243 L HN 0.085 nan 8.230 nan 0.000 0.450 244 S N -0.735 114.640 115.700 -0.541 0.000 2.489 244 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 244 S C 1.793 176.283 174.600 -0.183 0.000 0.995 244 S CA 1.166 59.174 58.200 -0.320 0.000 0.934 244 S CB 0.123 63.196 63.200 -0.212 0.000 0.771 244 S HN 0.618 nan 8.310 nan 0.000 0.522 245 S N -0.850 114.699 115.700 -0.252 0.000 2.728 245 S HA 0.412 4.882 4.470 -0.000 0.000 0.257 245 S C 0.143 174.580 174.600 -0.272 0.000 1.060 245 S CA -0.459 57.608 58.200 -0.222 0.000 1.126 245 S CB 0.296 63.369 63.200 -0.212 0.000 1.099 245 S HN 0.112 nan 8.310 nan 0.000 0.617 246 M N 2.331 121.705 119.600 -0.377 0.000 2.243 246 M HA 0.506 4.986 4.480 -0.000 0.000 0.324 246 M C -0.660 175.546 176.300 -0.157 0.000 1.031 246 M CA -0.292 54.794 55.300 -0.355 0.000 0.949 246 M CB 1.382 33.531 32.600 -0.752 0.000 1.615 246 M HN -0.032 nan 8.290 nan 0.000 0.430 247 S N 2.184 117.838 115.700 -0.076 0.000 2.531 247 S HA 0.480 4.950 4.470 -0.000 0.000 0.279 247 S C -0.126 174.494 174.600 0.034 0.000 1.305 247 S CA -0.428 57.768 58.200 -0.006 0.000 1.058 247 S CB 0.375 63.574 63.200 -0.002 0.000 0.899 247 S HN 0.474 nan 8.310 nan 0.000 0.493 248 V N 5.396 125.350 119.914 0.068 0.000 2.588 248 V HA 0.396 4.516 4.120 -0.000 0.000 0.304 248 V C -0.109 176.029 176.094 0.075 0.000 1.042 248 V CA -0.776 61.580 62.300 0.093 0.000 0.877 248 V CB 1.733 33.642 31.823 0.142 0.000 0.996 248 V HN 0.726 nan 8.190 nan 0.000 0.425 249 L N 4.573 125.834 121.223 0.064 0.000 2.418 249 L HA 0.422 4.762 4.340 -0.000 0.000 0.265 249 L C 1.985 178.892 176.870 0.061 0.000 1.143 249 L CA -0.423 54.450 54.840 0.055 0.000 0.809 249 L CB 0.941 43.029 42.059 0.047 0.000 1.124 249 L HN 0.830 nan 8.230 nan 0.000 0.456 250 R N 1.610 122.142 120.500 0.053 0.000 2.117 250 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 250 R C 1.543 177.878 176.300 0.058 0.000 1.143 250 R CA 1.622 57.752 56.100 0.052 0.000 0.968 250 R CB -0.851 29.471 30.300 0.037 0.000 0.863 250 R HN 0.827 nan 8.270 nan 0.000 0.444 251 G N 0.888 109.724 108.800 0.061 0.000 2.559 251 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 251 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 251 G C 1.175 176.172 174.900 0.162 0.000 1.126 251 G CA 0.245 45.394 45.100 0.082 0.000 0.778 251 G HN 0.210 nan 8.290 nan 0.000 0.543 252 K N -0.419 120.054 120.400 0.122 0.000 2.358 252 K HA 0.252 4.572 4.320 -0.000 0.000 0.200 252 K C 1.886 178.504 176.600 0.030 0.000 1.030 252 K CA -0.418 55.922 56.287 0.088 0.000 1.097 252 K CB 0.241 32.767 32.500 0.043 0.000 0.862 252 K HN 0.277 nan 8.250 nan 0.000 0.534 253 L N 2.172 123.436 121.223 0.068 0.000 2.042 253 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 253 L C 2.399 179.296 176.870 0.046 0.000 1.076 253 L CA 1.967 56.843 54.840 0.059 0.000 0.749 253 L CB -0.384 41.721 42.059 0.076 0.000 0.893 253 L HN 0.222 nan 8.230 nan 0.000 0.432 254 Q N -1.399 118.451 119.800 0.084 0.000 2.167 254 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 254 Q C 2.167 178.198 176.000 0.051 0.000 0.970 254 Q CA 1.495 57.362 55.803 0.108 0.000 0.855 254 Q CB -0.155 28.646 28.738 0.105 0.000 0.911 254 Q HN 0.501 nan 8.270 nan 0.000 0.438 255 L N -0.220 120.823 121.223 -0.300 0.000 2.056 255 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 255 L C 2.070 178.752 176.870 -0.315 0.000 1.078 255 L CA 1.368 55.808 54.840 -0.665 0.000 0.749 255 L CB -0.609 40.811 42.059 -1.065 0.000 0.901 255 L HN 0.070 nan 8.230 nan 0.000 0.433 256 V N 0.004 119.772 119.914 -0.242 0.000 2.295 256 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 256 V C 2.628 178.628 176.094 -0.158 0.000 1.049 256 V CA 1.810 63.935 62.300 -0.292 0.000 1.024 256 V CB -1.687 29.979 31.823 -0.262 0.000 0.648 256 V HN 0.608 nan 8.190 nan 0.000 0.447 257 G N -0.240 108.558 108.800 -0.003 0.000 2.491 257 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 257 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 257 G C 1.696 176.687 174.900 0.152 0.000 1.180 257 G CA 1.738 46.917 45.100 0.132 0.000 0.774 257 G HN 0.475 nan 8.290 nan 0.000 0.562 258 T N 1.713 116.390 114.554 0.204 0.000 2.684 258 T HA -0.022 4.328 4.350 -0.000 0.000 0.267 258 T C 2.794 177.475 174.700 -0.030 0.000 1.036 258 T CA 1.718 63.944 62.100 0.210 0.000 1.148 258 T CB -0.438 68.596 68.868 0.276 0.000 0.863 258 T HN 0.398 nan 8.240 nan 0.000 0.436 259 A N 1.348 124.101 122.820 -0.112 0.000 1.933 259 A HA 0.206 4.526 4.320 -0.000 0.000 0.218 259 A C 2.640 180.117 177.584 -0.178 0.000 1.175 259 A CA 1.746 53.667 52.037 -0.192 0.000 0.628 259 A CB -1.052 17.811 19.000 -0.229 0.000 0.814 259 A HN 0.509 nan 8.150 nan 0.000 0.444 260 A N -0.967 121.785 122.820 -0.113 0.000 1.877 260 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 260 A C 2.171 179.762 177.584 0.011 0.000 1.186 260 A CA 2.224 54.265 52.037 0.008 0.000 0.620 260 A CB -0.505 18.517 19.000 0.037 0.000 0.822 260 A HN 0.494 nan 8.150 nan 0.000 0.443 261 M N -0.824 118.747 119.600 -0.048 0.000 2.117 261 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 261 M C 1.887 178.024 176.300 -0.271 0.000 1.065 261 M CA 1.523 56.790 55.300 -0.055 0.000 1.114 261 M CB -0.615 32.041 32.600 0.094 0.000 1.361 261 M HN 0.383 nan 8.290 nan 0.000 0.408 262 L N -0.316 120.530 121.223 -0.629 0.000 2.012 262 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 262 L C 2.073 178.738 176.870 -0.342 0.000 1.073 262 L CA 1.913 56.220 54.840 -0.888 0.000 0.748 262 L CB -0.854 40.704 42.059 -0.836 0.000 0.891 262 L HN 0.398 nan 8.230 nan 0.000 0.431 263 L N -0.747 120.371 121.223 -0.174 0.000 2.017 263 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 263 L C 2.668 179.626 176.870 0.145 0.000 1.073 263 L CA 1.267 56.088 54.840 -0.033 0.000 0.745 263 L CB -0.849 41.165 42.059 -0.075 0.000 0.894 263 L HN 0.387 nan 8.230 nan 0.000 0.432 264 A N -0.725 122.224 122.820 0.215 0.000 1.908 264 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 264 A C 2.484 180.174 177.584 0.177 0.000 1.181 264 A CA 2.187 54.356 52.037 0.219 0.000 0.627 264 A CB -0.646 18.361 19.000 0.012 0.000 0.818 264 A HN 0.410 nan 8.150 nan 0.000 0.445 265 S N -0.230 115.519 115.700 0.082 0.000 2.356 265 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 265 S C 1.938 176.593 174.600 0.091 0.000 1.032 265 S CA 1.650 59.907 58.200 0.094 0.000 1.005 265 S CB -0.247 63.008 63.200 0.091 0.000 0.867 265 S HN 0.636 nan 8.310 nan 0.000 0.449 266 K N 0.030 120.472 120.400 0.069 0.000 2.147 266 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 266 K C 1.844 178.510 176.600 0.110 0.000 1.049 266 K CA 1.173 57.502 56.287 0.069 0.000 0.936 266 K CB -0.231 32.294 32.500 0.041 0.000 0.722 266 K HN 0.362 nan 8.250 nan 0.000 0.446 267 F N 1.553 121.526 119.950 0.038 0.000 2.163 267 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 267 F C 2.234 178.056 175.800 0.036 0.000 1.094 267 F CA 1.426 59.457 58.000 0.052 0.000 1.290 267 F CB 0.247 39.311 39.000 0.106 0.000 1.017 267 F HN -0.077 nan 8.300 nan 0.000 0.483 268 E N 0.073 120.339 120.200 0.110 0.000 2.206 268 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 268 E C 0.481 177.065 176.600 -0.027 0.000 0.935 268 E CA 0.158 56.575 56.400 0.028 0.000 0.875 268 E CB -0.157 29.660 29.700 0.195 0.000 0.841 268 E HN 0.151 nan 8.360 nan 0.000 0.477 269 E N 0.635 120.845 120.200 0.016 0.000 2.404 269 E HA 0.006 4.356 4.350 -0.000 0.000 0.261 269 E C 1.410 177.963 176.600 -0.080 0.000 1.074 269 E CA 0.113 56.516 56.400 0.005 0.000 0.917 269 E CB 0.687 30.426 29.700 0.066 0.000 0.965 269 E HN 0.251 nan 8.360 nan 0.000 0.433 270 I N 0.762 121.257 120.570 -0.124 0.000 2.252 270 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 270 I C 0.237 176.025 176.117 -0.547 0.000 1.102 270 I CA 1.305 62.403 61.300 -0.337 0.000 1.385 270 I CB -0.003 37.790 38.000 -0.345 0.000 1.064 270 I HN 0.330 nan 8.210 nan 0.000 0.414 271 Y N 1.195 121.506 120.300 0.018 0.000 2.329 271 Y HA 0.403 4.953 4.550 -0.000 0.000 0.328 271 Y C -2.294 173.631 175.900 0.043 0.000 0.992 271 Y CA -3.285 54.830 58.100 0.025 0.000 1.151 271 Y CB 0.526 39.002 38.460 0.026 0.000 1.150 271 Y HN -0.107 nan 8.280 nan 0.000 0.450 272 P HA 0.282 nan 4.420 nan 0.000 0.276 272 P C -2.653 174.745 177.300 0.163 0.000 1.244 272 P CA -1.615 61.578 63.100 0.155 0.000 0.801 272 P CB 0.516 32.281 31.700 0.108 0.000 1.006 273 P HA 0.070 nan 4.420 nan 0.000 0.269 273 P C 0.109 177.497 177.300 0.146 0.000 1.209 273 P CA -0.006 63.160 63.100 0.109 0.000 0.776 273 P CB 0.240 31.885 31.700 -0.093 0.000 0.876 274 E N 0.828 121.079 120.200 0.084 0.000 2.425 274 E HA 0.010 4.360 4.350 -0.000 0.000 0.258 274 E C 0.521 177.170 176.600 0.082 0.000 1.151 274 E CA -0.719 55.720 56.400 0.065 0.000 0.958 274 E CB 0.210 29.931 29.700 0.035 0.000 0.968 274 E HN 0.065 nan 8.360 nan 0.000 0.451 275 V N 1.548 121.488 119.914 0.043 0.000 2.407 275 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 275 V C 2.431 178.504 176.094 -0.034 0.000 1.055 275 V CA 2.326 64.649 62.300 0.038 0.000 1.049 275 V CB -1.223 30.596 31.823 -0.006 0.000 0.662 275 V HN 0.868 nan 8.190 nan 0.000 0.455 276 A N 0.257 122.992 122.820 -0.142 0.000 1.927 276 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 276 A C 2.199 179.308 177.584 -0.792 0.000 1.185 276 A CA 2.208 53.990 52.037 -0.425 0.000 0.639 276 A CB -0.510 18.286 19.000 -0.340 0.000 0.820 276 A HN 0.673 nan 8.150 nan 0.000 0.451 277 E N -1.367 118.599 120.200 -0.391 0.000 2.110 277 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 277 E C 1.682 178.116 176.600 -0.277 0.000 0.988 277 E CA 1.198 57.467 56.400 -0.219 0.000 0.804 277 E CB -0.323 29.261 29.700 -0.194 0.000 0.745 277 E HN 0.752 nan 8.360 nan 0.000 0.458 278 F N 0.655 120.475 119.950 -0.215 0.000 2.325 278 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 278 F C 2.302 178.118 175.800 0.027 0.000 1.090 278 F CA 0.507 58.448 58.000 -0.098 0.000 1.392 278 F CB -0.069 38.868 39.000 -0.104 0.000 1.053 278 F HN -0.162 nan 8.300 nan 0.000 0.521 279 V N -1.099 118.863 119.914 0.081 0.000 2.427 279 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 279 V C 1.933 178.134 176.094 0.179 0.000 1.051 279 V CA 1.600 63.959 62.300 0.097 0.000 1.048 279 V CB -0.978 30.833 31.823 -0.019 0.000 0.666 279 V HN 0.376 nan 8.190 nan 0.000 0.456 280 Y N 0.582 120.975 120.300 0.155 0.000 2.165 280 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 280 Y C 2.419 178.426 175.900 0.178 0.000 1.155 280 Y CA 1.536 59.722 58.100 0.144 0.000 1.164 280 Y CB -0.321 38.222 38.460 0.140 0.000 0.978 280 Y HN 0.330 nan 8.280 nan 0.000 0.513 281 I N -1.616 119.189 120.570 0.391 0.000 3.111 281 I HA -0.105 4.065 4.170 -0.000 0.000 0.272 281 I C 2.064 178.486 176.117 0.508 0.000 1.268 281 I CA 1.440 62.987 61.300 0.413 0.000 1.467 281 I CB -0.668 37.561 38.000 0.382 0.000 1.087 281 I HN 0.098 nan 8.210 nan 0.000 0.467 282 T N -2.814 111.985 114.554 0.409 0.000 3.118 282 T HA -0.050 4.300 4.350 -0.000 0.000 0.260 282 T C 0.719 175.480 174.700 0.102 0.000 1.139 282 T CA 0.390 62.655 62.100 0.275 0.000 1.085 282 T CB -0.564 68.473 68.868 0.282 0.000 0.934 282 T HN 0.477 nan 8.240 nan 0.000 0.518 283 D N 2.174 122.665 120.400 0.152 0.000 2.699 283 D HA -0.133 4.507 4.640 -0.000 0.000 0.239 283 D C -0.333 175.989 176.300 0.037 0.000 1.136 283 D CA 1.116 55.167 54.000 0.085 0.000 0.668 283 D CB -1.525 39.300 40.800 0.040 0.000 1.060 283 D HN 0.591 nan 8.370 nan 0.000 0.429 284 D N -2.410 118.033 120.400 0.073 0.000 3.012 284 D HA -0.193 4.447 4.640 -0.000 0.000 0.222 284 D C 1.212 177.481 176.300 -0.052 0.000 1.167 284 D CA 1.518 55.543 54.000 0.042 0.000 0.854 284 D CB -1.487 39.340 40.800 0.045 0.000 1.107 284 D HN 0.413 nan 8.370 nan 0.000 0.421 285 T N -1.293 113.163 114.554 -0.163 0.000 2.812 285 T HA -0.103 4.247 4.350 -0.000 0.000 0.264 285 T C 0.724 175.130 174.700 -0.490 0.000 1.042 285 T CA 1.139 62.980 62.100 -0.432 0.000 1.140 285 T CB 0.061 68.486 68.868 -0.738 0.000 0.870 285 T HN 0.239 nan 8.240 nan 0.000 0.445 286 Y N 1.020 121.344 120.300 0.039 0.000 2.509 286 Y HA 0.507 5.057 4.550 -0.000 0.000 0.341 286 Y C 0.728 176.652 175.900 0.041 0.000 1.038 286 Y CA -1.898 56.223 58.100 0.034 0.000 1.089 286 Y CB 0.770 39.251 38.460 0.034 0.000 1.241 286 Y HN -0.057 nan 8.280 nan 0.000 0.468 287 T N -2.311 112.359 114.554 0.194 0.000 2.847 287 T HA 0.308 4.658 4.350 -0.000 0.000 0.279 287 T C 0.970 175.727 174.700 0.096 0.000 0.984 287 T CA -0.779 61.390 62.100 0.115 0.000 0.988 287 T CB 1.171 70.088 68.868 0.081 0.000 1.040 287 T HN 0.687 nan 8.240 nan 0.000 0.528 288 K N 0.255 120.690 120.400 0.058 0.000 2.020 288 K HA -0.182 4.138 4.320 -0.000 0.000 0.212 288 K C 2.367 178.983 176.600 0.025 0.000 1.050 288 K CA 1.837 58.143 56.287 0.031 0.000 0.929 288 K CB -0.252 32.256 32.500 0.013 0.000 0.714 288 K HN 0.660 nan 8.250 nan 0.000 0.443 289 K N 1.082 121.498 120.400 0.028 0.000 2.074 289 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 289 K C 2.159 178.765 176.600 0.011 0.000 1.048 289 K CA 1.744 58.042 56.287 0.019 0.000 0.926 289 K CB 0.047 32.559 32.500 0.021 0.000 0.713 289 K HN 0.203 nan 8.250 nan 0.000 0.444 290 Q N -0.206 119.608 119.800 0.023 0.000 2.084 290 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 290 Q C 2.113 178.086 176.000 -0.046 0.000 0.978 290 Q CA 1.713 57.517 55.803 0.001 0.000 0.844 290 Q CB 0.022 28.788 28.738 0.048 0.000 0.898 290 Q HN 0.175 nan 8.270 nan 0.000 0.426 291 V N 1.182 121.081 119.914 -0.025 0.000 2.358 291 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 291 V C 2.198 178.252 176.094 -0.067 0.000 1.047 291 V CA 1.454 63.719 62.300 -0.058 0.000 1.035 291 V CB -0.534 31.285 31.823 -0.007 0.000 0.658 291 V HN 0.353 nan 8.190 nan 0.000 0.452 292 L N -0.651 120.551 121.223 -0.036 0.000 2.141 292 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 292 L C 2.803 179.670 176.870 -0.005 0.000 1.094 292 L CA 1.502 56.328 54.840 -0.024 0.000 0.763 292 L CB -0.552 41.505 42.059 -0.003 0.000 0.908 292 L HN 0.257 nan 8.230 nan 0.000 0.437 293 R N -0.809 119.682 120.500 -0.015 0.000 2.090 293 R HA -0.138 4.202 4.340 -0.000 0.000 0.228 293 R C 2.206 178.492 176.300 -0.024 0.000 1.110 293 R CA 1.163 57.254 56.100 -0.016 0.000 0.973 293 R CB -0.247 30.029 30.300 -0.040 0.000 0.869 293 R HN 0.184 nan 8.270 nan 0.000 0.440 294 M N 1.379 120.934 119.600 -0.074 0.000 2.159 294 M HA -0.152 4.328 4.480 -0.000 0.000 0.263 294 M C 1.919 178.135 176.300 -0.139 0.000 1.063 294 M CA 1.653 56.875 55.300 -0.129 0.000 1.110 294 M CB -0.238 32.238 32.600 -0.207 0.000 1.374 294 M HN 0.059 nan 8.290 nan 0.000 0.411 295 E N -1.358 118.772 120.200 -0.116 0.000 2.038 295 E HA -0.318 4.032 4.350 -0.000 0.000 0.195 295 E C 2.078 178.617 176.600 -0.101 0.000 1.000 295 E CA 1.889 58.208 56.400 -0.134 0.000 0.803 295 E CB -0.405 29.225 29.700 -0.117 0.000 0.750 295 E HN 0.790 nan 8.360 nan 0.000 0.448 296 H N -0.474 118.523 119.070 -0.123 0.000 2.319 296 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 296 H C 2.229 177.497 175.328 -0.100 0.000 1.092 296 H CA 1.658 57.646 56.048 -0.100 0.000 1.302 296 H CB -0.011 29.724 29.762 -0.045 0.000 1.373 296 H HN 0.210 nan 8.280 nan 0.000 0.497 297 L N -0.010 121.298 121.223 0.141 0.000 2.017 297 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 297 L C 2.335 179.291 176.870 0.143 0.000 1.073 297 L CA 1.208 56.131 54.840 0.139 0.000 0.745 297 L CB -0.601 41.535 42.059 0.129 0.000 0.894 297 L HN 0.225 nan 8.230 nan 0.000 0.432 298 V N -0.408 119.507 119.914 0.002 0.000 2.343 298 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 298 V C 2.580 178.594 176.094 -0.132 0.000 1.051 298 V CA 1.997 64.277 62.300 -0.033 0.000 1.036 298 V CB -0.538 31.105 31.823 -0.301 0.000 0.654 298 V HN 0.425 nan 8.190 nan 0.000 0.451 299 L N -0.267 120.771 121.223 -0.308 0.000 2.012 299 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 299 L C 2.627 179.224 176.870 -0.456 0.000 1.073 299 L CA 2.154 56.629 54.840 -0.610 0.000 0.748 299 L CB -0.613 40.878 42.059 -0.948 0.000 0.891 299 L HN 0.321 nan 8.230 nan 0.000 0.431 300 K N -0.129 120.148 120.400 -0.204 0.000 2.009 300 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 300 K C 1.978 178.561 176.600 -0.028 0.000 1.049 300 K CA 1.750 58.015 56.287 -0.037 0.000 0.929 300 K CB -0.052 32.501 32.500 0.088 0.000 0.714 300 K HN 0.085 nan 8.250 nan 0.000 0.440 301 V N 1.516 121.425 119.914 -0.008 0.000 2.427 301 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 301 V C 2.012 178.073 176.094 -0.055 0.000 1.051 301 V CA 1.370 63.647 62.300 -0.039 0.000 1.048 301 V CB -0.237 31.537 31.823 -0.082 0.000 0.666 301 V HN 0.331 nan 8.190 nan 0.000 0.456 302 L N 0.884 122.065 121.223 -0.071 0.000 2.599 302 L HA 0.047 4.387 4.340 -0.000 0.000 0.230 302 L C 1.329 178.145 176.870 -0.089 0.000 1.141 302 L CA 0.763 55.539 54.840 -0.106 0.000 0.877 302 L CB -1.173 40.768 42.059 -0.197 0.000 1.009 302 L HN 0.673 nan 8.230 nan 0.000 0.447 303 T N -3.556 110.965 114.554 -0.055 0.000 3.708 303 T HA -0.336 4.014 4.350 -0.000 0.000 0.375 303 T C 0.420 175.211 174.700 0.152 0.000 0.763 303 T CA 0.652 62.783 62.100 0.052 0.000 1.915 303 T CB -2.644 66.255 68.868 0.051 0.000 1.783 303 T HN 0.380 nan 8.240 nan 0.000 0.734 304 F N -1.299 118.594 119.950 -0.096 0.000 3.021 304 F HA -0.171 4.356 4.527 -0.000 0.000 0.294 304 F C 0.610 176.341 175.800 -0.114 0.000 0.761 304 F CA 1.381 59.316 58.000 -0.109 0.000 1.102 304 F CB -1.363 37.592 39.000 -0.074 0.000 1.380 304 F HN 0.507 nan 8.300 nan 0.000 0.387 305 D N 1.717 122.110 120.400 -0.011 0.000 2.483 305 D HA 0.348 4.988 4.640 -0.000 0.000 0.220 305 D C 1.159 177.375 176.300 -0.139 0.000 1.173 305 D CA -0.010 53.971 54.000 -0.032 0.000 0.964 305 D CB 0.386 41.177 40.800 -0.015 0.000 1.046 305 D HN 0.311 nan 8.370 nan 0.000 0.517 306 L N 0.469 121.578 121.223 -0.190 0.000 2.609 306 L HA 0.202 4.542 4.340 -0.000 0.000 0.230 306 L C 1.509 178.100 176.870 -0.466 0.000 1.087 306 L CA 0.039 54.651 54.840 -0.380 0.000 0.874 306 L CB 0.300 42.071 42.059 -0.481 0.000 1.114 306 L HN 0.176 nan 8.230 nan 0.000 0.488 307 A N 1.528 124.127 122.820 -0.369 0.000 3.029 307 A HA 0.514 4.834 4.320 -0.000 0.000 0.251 307 A C 0.848 178.383 177.584 -0.082 0.000 1.749 307 A CA -0.106 51.767 52.037 -0.273 0.000 1.386 307 A CB -0.901 18.164 19.000 0.109 0.000 1.043 307 A HN 0.226 nan 8.150 nan 0.000 0.638 308 A N 1.632 124.404 122.820 -0.079 0.000 2.440 308 A HA 0.563 4.883 4.320 -0.000 0.000 0.251 308 A C -2.372 175.207 177.584 -0.009 0.000 1.089 308 A CA -1.241 50.790 52.037 -0.010 0.000 0.779 308 A CB -0.155 18.870 19.000 0.042 0.000 1.022 308 A HN 0.425 nan 8.150 nan 0.000 0.492 309 P HA 0.239 nan 4.420 nan 0.000 0.268 309 P C 0.038 177.376 177.300 0.062 0.000 1.205 309 P CA 0.324 63.428 63.100 0.007 0.000 0.771 309 P CB 0.801 32.550 31.700 0.082 0.000 0.858 310 T N -2.028 112.546 114.554 0.034 0.000 2.901 310 T HA 0.293 4.643 4.350 -0.000 0.000 0.293 310 T C 0.954 175.694 174.700 0.067 0.000 1.084 310 T CA -0.757 61.368 62.100 0.042 0.000 1.008 310 T CB 0.645 69.486 68.868 -0.045 0.000 1.170 310 T HN -0.043 nan 8.240 nan 0.000 0.509 311 V N 1.493 121.416 119.914 0.015 0.000 2.324 311 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 311 V C 2.782 178.768 176.094 -0.181 0.000 1.060 311 V CA 2.529 64.815 62.300 -0.023 0.000 1.042 311 V CB -1.275 30.550 31.823 0.004 0.000 0.650 311 V HN 0.985 nan 8.190 nan 0.000 0.450 312 N N -0.305 118.116 118.700 -0.465 0.000 2.094 312 N HA -0.243 4.497 4.740 -0.000 0.000 0.191 312 N C 1.924 177.280 175.510 -0.257 0.000 1.023 312 N CA 1.850 54.656 53.050 -0.407 0.000 0.857 312 N CB -0.150 38.013 38.487 -0.539 0.000 1.013 312 N HN 0.580 nan 8.380 nan 0.000 0.426 313 Q N -1.312 118.347 119.800 -0.235 0.000 2.046 313 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 313 Q C 1.740 177.503 176.000 -0.395 0.000 0.975 313 Q CA 1.327 56.963 55.803 -0.279 0.000 0.836 313 Q CB -0.156 28.392 28.738 -0.316 0.000 0.896 313 Q HN 0.433 nan 8.270 nan 0.000 0.428 314 F N 0.567 120.307 119.950 -0.350 0.000 2.102 314 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 314 F C 2.089 177.315 175.800 -0.958 0.000 1.105 314 F CA 0.928 58.560 58.000 -0.613 0.000 1.239 314 F CB -0.211 38.444 39.000 -0.575 0.000 0.991 314 F HN 0.023 nan 8.300 nan 0.000 0.474 315 L N -0.608 120.276 121.223 -0.565 0.000 2.013 315 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 315 L C 2.420 178.671 176.870 -1.031 0.000 1.073 315 L CA 1.771 56.130 54.840 -0.801 0.000 0.753 315 L CB -1.159 40.524 42.059 -0.626 0.000 0.890 315 L HN 0.164 nan 8.230 nan 0.000 0.432 316 T N -1.068 113.151 114.554 -0.559 0.000 2.665 316 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 316 T C 1.897 176.506 174.700 -0.153 0.000 1.035 316 T CA 1.252 63.203 62.100 -0.248 0.000 1.151 316 T CB -0.131 68.678 68.868 -0.097 0.000 0.862 316 T HN 0.330 nan 8.240 nan 0.000 0.438 317 Q N -0.029 119.659 119.800 -0.187 0.000 2.119 317 Q HA -0.039 4.301 4.340 -0.000 0.000 0.201 317 Q C 2.130 178.199 176.000 0.115 0.000 0.972 317 Q CA 1.249 57.047 55.803 -0.009 0.000 0.847 317 Q CB -0.547 28.207 28.738 0.027 0.000 0.903 317 Q HN 0.603 nan 8.270 nan 0.000 0.433 318 Y N -0.265 119.927 120.300 -0.181 0.000 2.242 318 Y HA -0.110 4.440 4.550 -0.000 0.000 0.291 318 Y C 2.099 177.800 175.900 -0.330 0.000 1.137 318 Y CA -0.108 57.789 58.100 -0.340 0.000 1.181 318 Y CB -0.839 37.270 38.460 -0.586 0.000 0.989 318 Y HN 0.022 nan 8.280 nan 0.000 0.527 319 F N -0.197 119.692 119.950 -0.101 0.000 2.307 319 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 319 F C 2.026 177.839 175.800 0.023 0.000 1.076 319 F CA 0.543 58.527 58.000 -0.026 0.000 1.383 319 F CB -1.456 37.580 39.000 0.061 0.000 1.055 319 F HN 0.035 nan 8.300 nan 0.000 0.526 320 L N -1.110 120.216 121.223 0.171 0.000 2.456 320 L HA -0.149 4.191 4.340 -0.000 0.000 0.224 320 L C 1.611 178.395 176.870 -0.144 0.000 1.148 320 L CA 0.822 55.655 54.840 -0.011 0.000 0.825 320 L CB -0.597 41.386 42.059 -0.127 0.000 0.937 320 L HN 0.231 nan 8.230 nan 0.000 0.450 321 H N -0.767 118.312 119.070 0.016 0.000 2.505 321 H HA 0.225 4.781 4.556 -0.000 0.000 0.289 321 H C 0.273 175.660 175.328 0.099 0.000 1.052 321 H CA -0.150 55.897 56.048 -0.003 0.000 1.156 321 H CB 0.428 30.130 29.762 -0.100 0.000 1.507 321 H HN 0.434 nan 8.280 nan 0.000 0.548 322 Q N 1.096 121.043 119.800 0.245 0.000 2.327 322 Q HA 0.326 4.666 4.340 -0.000 0.000 0.254 322 Q C 0.222 176.294 176.000 0.121 0.000 0.952 322 Q CA -0.047 55.909 55.803 0.254 0.000 0.884 322 Q CB 1.009 29.899 28.738 0.253 0.000 1.224 322 Q HN 0.479 nan 8.270 nan 0.000 0.422 323 Q N 2.778 122.637 119.800 0.097 0.000 2.616 323 Q HA 0.406 4.746 4.340 -0.000 0.000 0.250 323 Q C -2.629 173.390 176.000 0.032 0.000 0.991 323 Q CA -1.452 54.380 55.803 0.048 0.000 0.707 323 Q CB 0.452 29.212 28.738 0.037 0.000 1.247 323 Q HN 0.489 nan 8.270 nan 0.000 0.491 324 P HA 0.812 nan 4.420 nan 0.000 0.310 324 P C -0.209 177.108 177.300 0.028 0.000 1.309 324 P CA -0.378 62.734 63.100 0.020 0.000 0.769 324 P CB 0.692 32.394 31.700 0.004 0.000 1.327 325 A N 0.876 123.707 122.820 0.018 0.000 2.477 325 A HA 0.304 4.624 4.320 -0.000 0.000 0.246 325 A C 0.251 177.819 177.584 -0.027 0.000 1.078 325 A CA 0.039 52.080 52.037 0.006 0.000 0.770 325 A CB -0.810 18.187 19.000 -0.004 0.000 1.011 325 A HN 0.578 nan 8.150 nan 0.000 0.494 326 N N 1.609 120.277 118.700 -0.053 0.000 2.480 326 N HA 0.170 4.910 4.740 -0.000 0.000 0.289 326 N C 0.352 175.776 175.510 -0.143 0.000 1.073 326 N CA -0.543 52.456 53.050 -0.085 0.000 0.885 326 N CB 1.376 39.826 38.487 -0.061 0.000 1.421 326 N HN 0.474 nan 8.380 nan 0.000 0.503 327 C N 2.792 121.983 119.300 -0.181 0.000 2.432 327 C HA 0.017 4.477 4.460 -0.000 0.000 0.280 327 C C 2.328 177.160 174.990 -0.264 0.000 1.353 327 C CA 0.440 59.315 59.018 -0.237 0.000 1.766 327 C CB -0.398 27.148 27.740 -0.323 0.000 1.924 327 C HN 0.705 nan 8.230 nan 0.000 0.509 328 K N 0.740 120.983 120.400 -0.263 0.000 2.057 328 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 328 K C 1.989 178.570 176.600 -0.032 0.000 1.050 328 K CA 1.084 57.290 56.287 -0.134 0.000 0.935 328 K CB -0.221 32.216 32.500 -0.105 0.000 0.715 328 K HN 0.330 nan 8.250 nan 0.000 0.439 329 V N 1.846 121.727 119.914 -0.054 0.000 2.255 329 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 329 V C 1.977 178.083 176.094 0.020 0.000 1.051 329 V CA 1.858 64.150 62.300 -0.013 0.000 1.018 329 V CB -0.446 31.359 31.823 -0.030 0.000 0.641 329 V HN 0.352 nan 8.190 nan 0.000 0.445 330 E N 0.115 120.215 120.200 -0.166 0.000 2.058 330 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 330 E C 2.433 179.110 176.600 0.128 0.000 0.997 330 E CA 1.769 57.944 56.400 -0.375 0.000 0.801 330 E CB -0.271 29.038 29.700 -0.653 0.000 0.746 330 E HN 0.517 nan 8.360 nan 0.000 0.450 331 S N 0.847 116.661 115.700 0.191 0.000 2.356 331 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 331 S C 1.895 176.693 174.600 0.331 0.000 1.032 331 S CA 0.791 59.225 58.200 0.389 0.000 1.005 331 S CB -0.235 63.243 63.200 0.463 0.000 0.867 331 S HN 0.133 nan 8.310 nan 0.000 0.449 332 L N 1.889 123.241 121.223 0.215 0.000 2.083 332 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 332 L C 2.321 179.281 176.870 0.150 0.000 1.083 332 L CA 1.761 56.696 54.840 0.159 0.000 0.752 332 L CB -1.154 40.964 42.059 0.098 0.000 0.899 332 L HN 0.244 nan 8.230 nan 0.000 0.433 333 A N -0.938 122.024 122.820 0.237 0.000 1.902 333 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 333 A C 2.212 179.933 177.584 0.229 0.000 1.181 333 A CA 2.044 54.263 52.037 0.303 0.000 0.623 333 A CB -0.511 18.873 19.000 0.640 0.000 0.818 333 A HN 0.442 nan 8.150 nan 0.000 0.443 334 M N -1.610 118.173 119.600 0.305 0.000 2.080 334 M HA -0.100 4.380 4.480 -0.000 0.000 0.260 334 M C 2.125 178.400 176.300 -0.040 0.000 1.068 334 M CA 1.373 56.816 55.300 0.238 0.000 1.109 334 M CB -1.441 31.407 32.600 0.415 0.000 1.342 334 M HN 0.570 nan 8.290 nan 0.000 0.405 335 F N 1.279 120.956 119.950 -0.455 0.000 2.095 335 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 335 F C 2.057 177.542 175.800 -0.525 0.000 1.104 335 F CA 1.587 59.002 58.000 -0.975 0.000 1.232 335 F CB -0.606 37.872 39.000 -0.870 0.000 0.987 335 F HN 0.027 nan 8.300 nan 0.000 0.475 336 L N -0.113 120.794 121.223 -0.528 0.000 2.046 336 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 336 L C 2.822 179.437 176.870 -0.425 0.000 1.077 336 L CA 1.273 55.771 54.840 -0.570 0.000 0.747 336 L CB -1.627 40.225 42.059 -0.345 0.000 0.896 336 L HN 0.356 nan 8.230 nan 0.000 0.432 337 G N -0.527 108.130 108.800 -0.238 0.000 2.418 337 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.217 337 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.217 337 G C 1.462 176.276 174.900 -0.143 0.000 1.158 337 G CA 0.560 45.583 45.100 -0.128 0.000 0.771 337 G HN 0.374 nan 8.290 nan 0.000 0.545 338 E N -0.164 119.918 120.200 -0.197 0.000 2.077 338 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 338 E C 2.596 178.995 176.600 -0.335 0.000 0.989 338 E CA 0.345 56.597 56.400 -0.247 0.000 0.800 338 E CB -0.170 29.417 29.700 -0.189 0.000 0.746 338 E HN 0.388 nan 8.360 nan 0.000 0.452 339 L N 0.884 121.818 121.223 -0.481 0.000 2.127 339 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 339 L C 2.674 179.323 176.870 -0.368 0.000 1.089 339 L CA 1.364 55.931 54.840 -0.454 0.000 0.757 339 L CB -0.584 41.129 42.059 -0.577 0.000 0.899 339 L HN 0.222 nan 8.230 nan 0.000 0.434 340 S N -0.101 115.311 115.700 -0.480 0.000 2.447 340 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 340 S C 1.889 176.331 174.600 -0.263 0.000 1.006 340 S CA 0.717 58.497 58.200 -0.701 0.000 0.957 340 S CB -0.498 62.178 63.200 -0.873 0.000 0.773 340 S HN 0.412 nan 8.310 nan 0.000 0.507 341 L N 0.578 121.684 121.223 -0.195 0.000 2.201 341 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 341 L C 2.427 179.280 176.870 -0.029 0.000 1.105 341 L CA 0.702 55.479 54.840 -0.105 0.000 0.775 341 L CB -0.518 41.425 42.059 -0.193 0.000 0.913 341 L HN 0.326 nan 8.230 nan 0.000 0.440 342 I N -0.571 119.970 120.570 -0.047 0.000 2.286 342 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 342 I C 0.428 176.606 176.117 0.102 0.000 1.104 342 I CA 1.284 62.584 61.300 0.000 0.000 1.397 342 I CB -0.604 37.329 38.000 -0.113 0.000 1.072 342 I HN 0.220 nan 8.210 nan 0.000 0.417 343 D N 1.385 121.890 120.400 0.175 0.000 2.472 343 D HA 0.350 4.990 4.640 -0.000 0.000 0.234 343 D C 1.116 177.533 176.300 0.194 0.000 1.088 343 D CA -0.003 54.125 54.000 0.214 0.000 0.882 343 D CB 1.973 42.940 40.800 0.279 0.000 1.037 343 D HN 0.007 nan 8.370 nan 0.000 0.520 344 A N 2.426 125.307 122.820 0.101 0.000 1.940 344 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 344 A C 1.030 178.598 177.584 -0.027 0.000 1.176 344 A CA 1.192 53.255 52.037 0.044 0.000 0.631 344 A CB -0.001 18.983 19.000 -0.027 0.000 0.814 344 A HN 0.388 nan 8.150 nan 0.000 0.446 345 D N -1.245 119.123 120.400 -0.053 0.000 2.317 345 D HA 0.410 5.050 4.640 -0.000 0.000 0.234 345 D C -1.949 174.261 176.300 -0.151 0.000 1.112 345 D CA -2.070 51.860 54.000 -0.117 0.000 0.840 345 D CB 1.486 42.223 40.800 -0.105 0.000 1.078 345 D HN 0.079 nan 8.370 nan 0.000 0.486 346 P HA 0.062 nan 4.420 nan 0.000 0.267 346 P C 0.696 177.769 177.300 -0.377 0.000 1.289 346 P CA 0.140 63.009 63.100 -0.385 0.000 0.866 346 P CB 0.105 31.560 31.700 -0.408 0.000 1.309 347 Y N 0.176 120.500 120.300 0.040 0.000 2.497 347 Y HA -0.022 4.528 4.550 -0.000 0.000 0.292 347 Y C 2.230 178.148 175.900 0.030 0.000 1.137 347 Y CA 0.497 58.665 58.100 0.113 0.000 1.285 347 Y CB -0.827 37.703 38.460 0.118 0.000 0.991 347 Y HN -0.154 nan 8.280 nan 0.000 0.556 348 L N -0.004 121.249 121.223 0.050 0.000 2.362 348 L HA -0.189 4.151 4.340 -0.000 0.000 0.219 348 L C 1.967 178.789 176.870 -0.081 0.000 1.134 348 L CA 1.138 55.990 54.840 0.019 0.000 0.807 348 L CB -0.384 41.678 42.059 0.006 0.000 0.927 348 L HN 0.228 nan 8.230 nan 0.000 0.447 349 K N -0.460 119.783 120.400 -0.261 0.000 2.283 349 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 349 K C -0.249 176.078 176.600 -0.455 0.000 1.048 349 K CA 0.814 56.832 56.287 -0.448 0.000 0.948 349 K CB 0.038 32.091 32.500 -0.745 0.000 0.742 349 K HN 0.210 nan 8.250 nan 0.000 0.458 350 Y N 0.460 120.761 120.300 0.000 0.000 2.409 350 Y HA 0.311 4.861 4.550 -0.000 0.000 0.339 350 Y C 0.333 176.225 175.900 -0.014 0.000 1.033 350 Y CA -1.279 56.810 58.100 -0.018 0.000 1.094 350 Y CB 1.086 39.546 38.460 0.001 0.000 1.210 350 Y HN -0.232 nan 8.280 nan 0.000 0.456 351 L N 4.303 125.591 121.223 0.109 0.000 2.452 351 L HA 0.132 4.472 4.340 -0.000 0.000 0.267 351 L C -1.474 175.388 176.870 -0.014 0.000 1.188 351 L CA -1.526 53.331 54.840 0.028 0.000 0.821 351 L CB 0.485 42.532 42.059 -0.019 0.000 1.102 351 L HN 0.466 nan 8.230 nan 0.000 0.470 352 P HA -0.214 nan 4.420 nan 0.000 0.217 352 P C 1.581 178.714 177.300 -0.279 0.000 1.151 352 P CA 1.603 64.674 63.100 -0.048 0.000 0.849 352 P CB 0.094 31.853 31.700 0.098 0.000 0.787 353 S N -1.661 113.632 115.700 -0.679 0.000 2.399 353 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 353 S C 1.914 176.433 174.600 -0.136 0.000 1.022 353 S CA 1.366 59.053 58.200 -0.855 0.000 0.983 353 S CB -1.568 61.092 63.200 -0.901 0.000 0.803 353 S HN -0.015 nan 8.310 nan 0.000 0.480 354 V N 1.751 121.548 119.914 -0.195 0.000 2.379 354 V HA 0.042 4.162 4.120 -0.000 0.000 0.243 354 V C 2.417 178.366 176.094 -0.242 0.000 1.035 354 V CA 1.300 63.416 62.300 -0.307 0.000 1.035 354 V CB -0.668 30.944 31.823 -0.352 0.000 0.673 354 V HN 0.440 nan 8.190 nan 0.000 0.457 355 I N 0.949 121.428 120.570 -0.150 0.000 2.163 355 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 355 I C 2.698 178.776 176.117 -0.066 0.000 1.085 355 I CA 1.678 62.903 61.300 -0.125 0.000 1.347 355 I CB -0.613 37.350 38.000 -0.062 0.000 1.044 355 I HN 0.282 nan 8.210 nan 0.000 0.408 356 A N 0.961 123.781 122.820 0.000 0.000 1.908 356 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 356 A C 2.450 180.230 177.584 0.327 0.000 1.181 356 A CA 1.948 54.064 52.037 0.132 0.000 0.627 356 A CB -1.510 17.519 19.000 0.049 0.000 0.818 356 A HN 0.473 nan 8.150 nan 0.000 0.445 357 G N -0.353 108.582 108.800 0.225 0.000 2.514 357 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 357 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 357 G C 1.816 176.540 174.900 -0.292 0.000 1.198 357 G CA 1.859 46.809 45.100 -0.250 0.000 0.780 357 G HN 0.859 nan 8.290 nan 0.000 0.565 358 A N 1.170 123.845 122.820 -0.241 0.000 1.883 358 A HA 0.202 4.522 4.320 -0.000 0.000 0.217 358 A C 2.869 180.462 177.584 0.014 0.000 1.186 358 A CA 2.637 54.577 52.037 -0.162 0.000 0.624 358 A CB -0.993 17.886 19.000 -0.202 0.000 0.822 358 A HN 0.968 nan 8.150 nan 0.000 0.444 359 A N -1.371 121.476 122.820 0.044 0.000 1.908 359 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 359 A C 2.063 179.796 177.584 0.249 0.000 1.181 359 A CA 1.795 53.887 52.037 0.092 0.000 0.627 359 A CB -0.708 18.331 19.000 0.064 0.000 0.818 359 A HN 0.670 nan 8.150 nan 0.000 0.445 360 F N 0.046 120.129 119.950 0.222 0.000 2.113 360 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 360 F C 2.216 178.217 175.800 0.335 0.000 1.103 360 F CA 2.082 60.303 58.000 0.369 0.000 1.248 360 F CB -0.801 38.535 39.000 0.560 0.000 0.999 360 F HN 0.510 nan 8.300 nan 0.000 0.475 361 H N -0.373 118.800 119.070 0.171 0.000 2.319 361 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 361 H C 2.085 177.426 175.328 0.022 0.000 1.092 361 H CA 2.367 58.450 56.048 0.057 0.000 1.302 361 H CB -0.540 29.236 29.762 0.023 0.000 1.373 361 H HN 0.302 nan 8.280 nan 0.000 0.497 362 L N 0.359 121.589 121.223 0.013 0.000 2.056 362 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 362 L C 2.489 179.376 176.870 0.029 0.000 1.078 362 L CA 1.900 56.755 54.840 0.026 0.000 0.749 362 L CB -1.336 40.787 42.059 0.107 0.000 0.901 362 L HN 0.436 nan 8.230 nan 0.000 0.433 363 A N -0.841 121.985 122.820 0.010 0.000 1.877 363 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 363 A C 2.212 179.765 177.584 -0.052 0.000 1.186 363 A CA 1.870 53.916 52.037 0.016 0.000 0.620 363 A CB -0.990 18.060 19.000 0.083 0.000 0.822 363 A HN 0.412 nan 8.150 nan 0.000 0.443 364 L N -1.797 119.316 121.223 -0.183 0.000 2.012 364 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 364 L C 2.310 179.102 176.870 -0.131 0.000 1.073 364 L CA 2.126 56.824 54.840 -0.237 0.000 0.748 364 L CB -1.087 40.715 42.059 -0.429 0.000 0.891 364 L HN 0.556 nan 8.230 nan 0.000 0.431 365 Y N -0.277 119.842 120.300 -0.302 0.000 2.242 365 Y HA -0.213 4.337 4.550 -0.000 0.000 0.291 365 Y C 2.453 178.292 175.900 -0.101 0.000 1.137 365 Y CA 2.094 60.050 58.100 -0.239 0.000 1.181 365 Y CB -0.456 37.788 38.460 -0.360 0.000 0.989 365 Y HN 0.199 nan 8.280 nan 0.000 0.527 366 T N -0.778 113.780 114.554 0.006 0.000 2.737 366 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 366 T C 2.011 176.682 174.700 -0.048 0.000 1.038 366 T CA 1.764 63.874 62.100 0.017 0.000 1.144 366 T CB -0.670 68.310 68.868 0.186 0.000 0.866 366 T HN 0.159 nan 8.240 nan 0.000 0.434 367 V N 1.708 121.596 119.914 -0.042 0.000 2.379 367 V HA -0.052 4.068 4.120 -0.000 0.000 0.243 367 V C 2.803 178.848 176.094 -0.082 0.000 1.035 367 V CA 1.956 64.227 62.300 -0.048 0.000 1.035 367 V CB -0.776 31.026 31.823 -0.034 0.000 0.673 367 V HN 0.707 nan 8.190 nan 0.000 0.457 368 T N -3.777 110.715 114.554 -0.102 0.000 2.971 368 T HA 0.363 4.713 4.350 -0.000 0.000 0.252 368 T C 1.561 176.184 174.700 -0.129 0.000 1.022 368 T CA 1.060 63.102 62.100 -0.096 0.000 0.980 368 T CB 0.966 69.793 68.868 -0.069 0.000 1.044 368 T HN 0.963 nan 8.240 nan 0.000 0.501 369 G N 1.350 110.022 108.800 -0.214 0.000 2.179 369 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 369 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 369 G C -0.026 174.830 174.900 -0.074 0.000 0.977 369 G CA 0.348 45.263 45.100 -0.308 0.000 0.641 369 G HN 0.708 nan 8.290 nan 0.000 0.533 370 Q N 0.164 119.951 119.800 -0.022 0.000 2.396 370 Q HA 0.639 4.979 4.340 -0.000 0.000 0.221 370 Q C 0.197 176.266 176.000 0.115 0.000 1.025 370 Q CA 0.316 56.148 55.803 0.047 0.000 0.946 370 Q CB 0.881 29.623 28.738 0.007 0.000 1.224 370 Q HN 0.316 nan 8.270 nan 0.000 0.539 371 S N -0.509 115.284 115.700 0.156 0.000 2.638 371 S HA 0.251 4.721 4.470 -0.000 0.000 0.302 371 S C -1.218 173.587 174.600 0.341 0.000 1.096 371 S CA -0.848 57.526 58.200 0.289 0.000 0.953 371 S CB 0.745 64.153 63.200 0.346 0.000 1.107 371 S HN 0.626 nan 8.310 nan 0.000 0.503 372 W N 5.307 126.834 121.300 0.378 0.000 2.639 372 W HA -0.023 4.637 4.660 -0.000 0.000 0.361 372 W C -2.557 174.035 176.519 0.122 0.000 1.204 372 W CA -0.534 56.943 57.345 0.218 0.000 1.221 372 W CB 0.012 29.541 29.460 0.115 0.000 1.261 372 W HN 0.338 nan 8.180 nan 0.000 0.586 373 P HA -0.008 nan 4.420 nan 0.000 0.277 373 P C 0.369 177.479 177.300 -0.316 0.000 1.240 373 P CA 0.162 63.154 63.100 -0.181 0.000 0.798 373 P CB 1.129 32.773 31.700 -0.093 0.000 0.979 374 E N 2.036 122.142 120.200 -0.157 0.000 2.097 374 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 374 E C 1.792 178.278 176.600 -0.190 0.000 1.000 374 E CA 2.508 58.826 56.400 -0.136 0.000 0.804 374 E CB -0.868 28.796 29.700 -0.061 0.000 0.740 374 E HN 0.480 nan 8.360 nan 0.000 0.454 375 S N -0.222 115.372 115.700 -0.177 0.000 2.400 375 S HA -0.165 4.305 4.470 -0.000 0.000 0.232 375 S C 2.118 176.472 174.600 -0.409 0.000 1.025 375 S CA 1.314 59.410 58.200 -0.173 0.000 0.993 375 S CB -0.530 62.682 63.200 0.019 0.000 0.808 375 S HN 0.324 nan 8.310 nan 0.000 0.478 376 L N 0.376 121.207 121.223 -0.654 0.000 2.179 376 L HA 0.136 4.476 4.340 -0.000 0.000 0.208 376 L C 2.445 178.948 176.870 -0.613 0.000 1.096 376 L CA 0.641 54.920 54.840 -0.935 0.000 0.779 376 L CB -0.467 40.643 42.059 -1.581 0.000 0.922 376 L HN 0.284 nan 8.230 nan 0.000 0.443 377 I N -0.274 120.016 120.570 -0.467 0.000 2.127 377 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 377 I C 2.714 178.771 176.117 -0.099 0.000 1.075 377 I CA 1.473 62.706 61.300 -0.110 0.000 1.334 377 I CB -0.267 37.706 38.000 -0.045 0.000 1.040 377 I HN 0.170 nan 8.210 nan 0.000 0.405 378 R N 0.381 120.796 120.500 -0.142 0.000 2.096 378 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 378 R C 2.370 178.597 176.300 -0.122 0.000 1.127 378 R CA 1.243 57.282 56.100 -0.101 0.000 0.968 378 R CB -0.258 29.991 30.300 -0.085 0.000 0.861 378 R HN 0.313 nan 8.270 nan 0.000 0.440 379 K N 0.314 120.587 120.400 -0.213 0.000 2.031 379 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 379 K C 1.916 178.380 176.600 -0.226 0.000 1.049 379 K CA 1.827 57.966 56.287 -0.247 0.000 0.939 379 K CB 0.086 32.339 32.500 -0.411 0.000 0.717 379 K HN 0.258 nan 8.250 nan 0.000 0.438 380 T N -3.670 110.740 114.554 -0.240 0.000 3.035 380 T HA 0.157 4.507 4.350 -0.000 0.000 0.259 380 T C 1.461 175.931 174.700 -0.383 0.000 1.078 380 T CA 0.845 62.791 62.100 -0.256 0.000 1.132 380 T CB 0.218 68.930 68.868 -0.259 0.000 0.900 380 T HN 0.406 nan 8.240 nan 0.000 0.480 381 G N 0.747 109.446 108.800 -0.168 0.000 2.205 381 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.261 381 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.261 381 G C 0.022 174.977 174.900 0.091 0.000 0.980 381 G CA 0.208 45.274 45.100 -0.057 0.000 0.632 381 G HN 0.714 nan 8.290 nan 0.000 0.533 382 Y N 2.504 122.896 120.300 0.152 0.000 2.365 382 Y HA 0.450 5.000 4.550 -0.000 0.000 0.340 382 Y C 1.525 177.555 175.900 0.216 0.000 1.016 382 Y CA -0.418 57.761 58.100 0.132 0.000 1.196 382 Y CB 0.864 39.369 38.460 0.075 0.000 1.167 382 Y HN 0.240 nan 8.280 nan 0.000 0.509 383 T N -0.168 114.541 114.554 0.258 0.000 2.816 383 T HA 0.083 4.433 4.350 -0.000 0.000 0.282 383 T C 0.921 175.668 174.700 0.080 0.000 0.993 383 T CA -0.876 61.336 62.100 0.188 0.000 0.994 383 T CB 1.153 70.076 68.868 0.091 0.000 1.025 383 T HN 0.586 nan 8.240 nan 0.000 0.529 384 L N 0.468 121.733 121.223 0.070 0.000 2.046 384 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 384 L C 2.637 179.399 176.870 -0.179 0.000 1.077 384 L CA 1.966 56.727 54.840 -0.132 0.000 0.747 384 L CB -1.267 40.734 42.059 -0.096 0.000 0.896 384 L HN 0.944 nan 8.230 nan 0.000 0.432 385 E N -0.609 119.536 120.200 -0.092 0.000 2.085 385 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 385 E C 2.343 178.880 176.600 -0.104 0.000 0.994 385 E CA 1.609 57.957 56.400 -0.087 0.000 0.801 385 E CB -0.297 29.378 29.700 -0.042 0.000 0.743 385 E HN 0.667 nan 8.360 nan 0.000 0.453 386 S N -0.461 115.185 115.700 -0.090 0.000 2.423 386 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 386 S C 1.884 176.353 174.600 -0.218 0.000 1.014 386 S CA 0.875 59.009 58.200 -0.110 0.000 0.965 386 S CB -0.338 62.835 63.200 -0.045 0.000 0.785 386 S HN 0.348 nan 8.310 nan 0.000 0.495 387 L N 0.655 121.702 121.223 -0.294 0.000 2.492 387 L HA 0.169 4.509 4.340 -0.000 0.000 0.223 387 L C 2.650 179.329 176.870 -0.318 0.000 1.132 387 L CA 0.432 55.032 54.840 -0.400 0.000 0.850 387 L CB -0.384 41.338 42.059 -0.562 0.000 0.966 387 L HN 0.338 nan 8.230 nan 0.000 0.454 388 K N 1.158 121.416 120.400 -0.237 0.000 2.015 388 K HA -0.222 4.098 4.320 -0.000 0.000 0.216 388 K C -0.436 176.079 176.600 -0.142 0.000 1.052 388 K CA 2.056 58.236 56.287 -0.179 0.000 0.937 388 K CB -0.870 31.554 32.500 -0.127 0.000 0.719 388 K HN 0.163 nan 8.250 nan 0.000 0.446 389 P HA -0.176 nan 4.420 nan 0.000 0.216 389 P C 1.623 178.869 177.300 -0.090 0.000 1.153 389 P CA 1.168 64.244 63.100 -0.039 0.000 0.858 389 P CB -0.112 31.613 31.700 0.042 0.000 0.789 390 C N -1.462 117.636 119.300 -0.337 0.000 2.457 390 C HA -0.014 4.446 4.460 -0.000 0.000 0.278 390 C C 2.476 177.293 174.990 -0.288 0.000 1.309 390 C CA 0.296 58.904 59.018 -0.685 0.000 1.735 390 C CB -2.006 25.086 27.740 -1.080 0.000 1.992 390 C HN 0.076 nan 8.230 nan 0.000 0.493 391 L N 0.888 121.978 121.223 -0.222 0.000 2.083 391 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 391 L C 2.404 179.272 176.870 -0.003 0.000 1.083 391 L CA 2.027 56.799 54.840 -0.114 0.000 0.752 391 L CB -0.721 41.236 42.059 -0.170 0.000 0.899 391 L HN 0.257 nan 8.230 nan 0.000 0.433 392 M N -1.221 118.373 119.600 -0.009 0.000 2.117 392 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 392 M C 1.924 178.288 176.300 0.106 0.000 1.065 392 M CA 1.398 56.737 55.300 0.065 0.000 1.114 392 M CB -1.321 31.297 32.600 0.030 0.000 1.361 392 M HN 0.213 nan 8.290 nan 0.000 0.408 393 D N 0.456 120.900 120.400 0.074 0.000 2.097 393 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 393 D C 2.087 178.517 176.300 0.217 0.000 0.989 393 D CA 1.004 55.062 54.000 0.097 0.000 0.827 393 D CB -0.227 40.602 40.800 0.048 0.000 0.966 393 D HN 0.185 nan 8.370 nan 0.000 0.456 394 L N 0.308 121.674 121.223 0.238 0.000 2.093 394 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 394 L C 2.211 179.236 176.870 0.257 0.000 1.085 394 L CA 1.615 56.597 54.840 0.237 0.000 0.755 394 L CB -0.541 41.573 42.059 0.092 0.000 0.904 394 L HN 0.187 nan 8.230 nan 0.000 0.435 395 H N -1.258 117.897 119.070 0.142 0.000 2.319 395 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 395 H C 1.966 177.387 175.328 0.155 0.000 1.092 395 H CA 1.682 57.832 56.048 0.171 0.000 1.302 395 H CB 0.412 30.238 29.762 0.107 0.000 1.373 395 H HN 0.398 nan 8.280 nan 0.000 0.497 396 Q N -0.078 119.768 119.800 0.078 0.000 2.061 396 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 396 Q C 2.385 178.424 176.000 0.065 0.000 0.984 396 Q CA 1.836 57.640 55.803 0.002 0.000 0.846 396 Q CB -0.771 27.988 28.738 0.035 0.000 0.902 396 Q HN 0.503 nan 8.270 nan 0.000 0.421 397 T N 1.163 115.810 114.554 0.156 0.000 2.635 397 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 397 T C 1.612 176.426 174.700 0.190 0.000 1.040 397 T CA 1.577 63.789 62.100 0.186 0.000 1.156 397 T CB -0.514 68.492 68.868 0.229 0.000 0.863 397 T HN 0.270 nan 8.240 nan 0.000 0.430 398 Y N 1.820 122.138 120.300 0.030 0.000 2.145 398 Y HA -0.049 4.501 4.550 -0.000 0.000 0.286 398 Y C 2.111 178.038 175.900 0.046 0.000 1.145 398 Y CA 0.733 58.861 58.100 0.046 0.000 1.148 398 Y CB -0.968 37.549 38.460 0.095 0.000 0.981 398 Y HN 0.166 nan 8.280 nan 0.000 0.507 399 L N -0.096 121.093 121.223 -0.057 0.000 2.079 399 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 399 L C 2.178 179.020 176.870 -0.047 0.000 1.081 399 L CA 1.896 56.633 54.840 -0.172 0.000 0.752 399 L CB -0.424 41.481 42.059 -0.256 0.000 0.896 399 L HN 0.110 nan 8.230 nan 0.000 0.433 400 K N -0.667 119.748 120.400 0.024 0.000 2.404 400 K HA 0.146 4.466 4.320 -0.000 0.000 0.194 400 K C 2.021 178.694 176.600 0.121 0.000 1.023 400 K CA 0.443 56.763 56.287 0.056 0.000 1.094 400 K CB 0.216 32.748 32.500 0.054 0.000 0.841 400 K HN 0.194 nan 8.250 nan 0.000 0.523 401 A N 2.578 125.494 122.820 0.160 0.000 1.917 401 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 401 A C -0.625 177.074 177.584 0.191 0.000 1.182 401 A CA 1.343 53.502 52.037 0.203 0.000 0.633 401 A CB -1.285 17.872 19.000 0.262 0.000 0.819 401 A HN 0.143 nan 8.150 nan 0.000 0.448 402 P HA -0.093 nan 4.420 nan 0.000 0.222 402 P C 1.000 178.365 177.300 0.108 0.000 1.147 402 P CA 0.937 64.109 63.100 0.120 0.000 0.790 402 P CB 0.099 31.849 31.700 0.082 0.000 0.780 403 Q N -2.128 117.734 119.800 0.104 0.000 2.198 403 Q HA 0.050 4.390 4.340 -0.000 0.000 0.209 403 Q C 0.196 176.247 176.000 0.086 0.000 0.848 403 Q CA -0.051 55.798 55.803 0.076 0.000 0.974 403 Q CB -0.241 28.519 28.738 0.038 0.000 1.115 403 Q HN 0.441 nan 8.270 nan 0.000 0.494 404 H N 0.115 119.216 119.070 0.051 0.000 2.764 404 H HA 0.176 4.732 4.556 -0.000 0.000 0.341 404 H C 0.867 176.226 175.328 0.052 0.000 1.072 404 H CA 0.543 56.622 56.048 0.051 0.000 1.444 404 H CB 1.327 31.125 29.762 0.059 0.000 1.458 404 H HN 0.152 nan 8.280 nan 0.000 0.572 405 A N 4.680 127.581 122.820 0.135 0.000 1.978 405 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 405 A C 0.933 178.665 177.584 0.247 0.000 1.170 405 A CA 1.079 53.211 52.037 0.158 0.000 0.636 405 A CB -0.035 19.009 19.000 0.072 0.000 0.810 405 A HN 0.659 nan 8.150 nan 0.000 0.448 406 Q N -0.098 119.968 119.800 0.443 0.000 2.331 406 Q HA 0.407 4.747 4.340 -0.000 0.000 0.257 406 Q C 0.184 176.242 176.000 0.097 0.000 0.957 406 Q CA 0.018 55.941 55.803 0.199 0.000 0.923 406 Q CB 1.399 30.205 28.738 0.113 0.000 1.212 406 Q HN 0.372 nan 8.270 nan 0.000 0.443 407 Q N 0.566 120.427 119.800 0.102 0.000 2.189 407 Q HA 0.196 4.536 4.340 -0.000 0.000 0.223 407 Q C 0.664 176.725 176.000 0.102 0.000 0.828 407 Q CA 0.078 55.942 55.803 0.102 0.000 0.967 407 Q CB 0.919 29.723 28.738 0.108 0.000 1.139 407 Q HN 0.528 nan 8.270 nan 0.000 0.497 408 S N 1.012 116.766 115.700 0.091 0.000 2.382 408 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 408 S C 1.935 176.612 174.600 0.128 0.000 1.027 408 S CA 0.848 59.107 58.200 0.097 0.000 0.991 408 S CB -0.022 63.230 63.200 0.086 0.000 0.823 408 S HN 0.340 nan 8.310 nan 0.000 0.469 409 I N 1.094 121.743 120.570 0.131 0.000 2.202 409 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 409 I C 2.660 179.016 176.117 0.398 0.000 1.091 409 I CA 1.123 62.560 61.300 0.229 0.000 1.368 409 I CB -0.330 37.718 38.000 0.079 0.000 1.058 409 I HN 0.169 nan 8.210 nan 0.000 0.410 410 R N 0.549 121.259 120.500 0.350 0.000 2.091 410 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 410 R C 2.259 178.667 176.300 0.179 0.000 1.136 410 R CA 1.290 57.572 56.100 0.303 0.000 0.959 410 R CB -0.254 30.190 30.300 0.241 0.000 0.856 410 R HN 0.358 nan 8.270 nan 0.000 0.437 411 E N 0.702 120.995 120.200 0.155 0.000 2.047 411 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 411 E C 1.799 178.462 176.600 0.106 0.000 0.987 411 E CA 1.013 57.478 56.400 0.108 0.000 0.799 411 E CB -0.154 29.599 29.700 0.089 0.000 0.752 411 E HN 0.278 nan 8.360 nan 0.000 0.449 412 K N 0.040 120.523 120.400 0.137 0.000 2.032 412 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 412 K C 1.582 178.202 176.600 0.034 0.000 1.048 412 K CA 1.316 57.657 56.287 0.091 0.000 0.927 412 K CB -0.208 32.354 32.500 0.104 0.000 0.712 412 K HN 0.099 nan 8.250 nan 0.000 0.441 413 Y N 0.811 121.115 120.300 0.007 0.000 2.502 413 Y HA 0.070 4.620 4.550 -0.000 0.000 0.295 413 Y C 1.479 177.354 175.900 -0.043 0.000 1.193 413 Y CA 0.459 58.519 58.100 -0.067 0.000 1.295 413 Y CB 0.301 38.587 38.460 -0.291 0.000 1.059 413 Y HN 0.040 nan 8.280 nan 0.000 0.514 414 K N -0.194 120.254 120.400 0.079 0.000 2.305 414 K HA -0.059 4.261 4.320 -0.000 0.000 0.199 414 K C 0.686 177.308 176.600 0.036 0.000 1.047 414 K CA -0.004 56.308 56.287 0.042 0.000 0.976 414 K CB 0.037 32.558 32.500 0.035 0.000 0.765 414 K HN 0.131 nan 8.250 nan 0.000 0.474 415 N N 1.121 119.847 118.700 0.045 0.000 2.353 415 N HA -0.084 4.656 4.740 -0.000 0.000 0.248 415 N C 0.891 176.366 175.510 -0.057 0.000 1.240 415 N CA 0.301 53.346 53.050 -0.008 0.000 0.862 415 N CB 1.112 39.590 38.487 -0.015 0.000 1.086 415 N HN 0.112 nan 8.380 nan 0.000 0.453 416 S N 3.370 119.006 115.700 -0.106 0.000 2.399 416 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 416 S C 1.721 176.112 174.600 -0.348 0.000 1.022 416 S CA 1.024 59.125 58.200 -0.165 0.000 0.983 416 S CB -0.117 63.007 63.200 -0.126 0.000 0.803 416 S HN 0.738 nan 8.310 nan 0.000 0.480 417 K N 0.877 121.065 120.400 -0.354 0.000 2.089 417 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 417 K C 0.798 176.994 176.600 -0.674 0.000 1.048 417 K CA 1.765 57.735 56.287 -0.530 0.000 0.926 417 K CB -0.329 31.827 32.500 -0.573 0.000 0.714 417 K HN 0.635 nan 8.250 nan 0.000 0.448 418 Y N -0.335 119.811 120.300 -0.257 0.000 2.571 418 Y HA 0.115 4.665 4.550 -0.000 0.000 0.275 418 Y C -0.347 175.585 175.900 0.053 0.000 1.179 418 Y CA -0.165 57.884 58.100 -0.085 0.000 1.242 418 Y CB 0.080 38.461 38.460 -0.131 0.000 1.126 418 Y HN 0.277 nan 8.280 nan 0.000 0.524 419 H N -1.580 117.539 119.070 0.082 0.000 2.861 419 H HA -0.200 4.356 4.556 -0.000 0.000 0.289 419 H C 1.620 176.981 175.328 0.055 0.000 1.176 419 H CA 0.597 56.678 56.048 0.054 0.000 1.146 419 H CB -1.667 28.126 29.762 0.051 0.000 1.330 419 H HN 0.562 nan 8.280 nan 0.000 0.379 420 G N -0.166 108.701 108.800 0.113 0.000 2.341 420 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.292 420 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.292 420 G C 1.237 176.163 174.900 0.044 0.000 1.021 420 G CA 1.150 46.292 45.100 0.069 0.000 0.905 420 G HN 1.131 nan 8.290 nan 0.000 0.508 421 V N -1.832 118.120 119.914 0.064 0.000 2.594 421 V HA -0.101 4.019 4.120 -0.000 0.000 0.253 421 V C 2.682 178.652 176.094 -0.206 0.000 1.069 421 V CA 2.480 64.774 62.300 -0.011 0.000 1.082 421 V CB -0.667 31.188 31.823 0.052 0.000 0.680 421 V HN 1.183 nan 8.190 nan 0.000 0.469 422 S N 0.139 115.581 115.700 -0.430 0.000 2.555 422 S HA 0.123 4.593 4.470 -0.000 0.000 0.230 422 S C 1.598 176.100 174.600 -0.163 0.000 0.978 422 S CA 1.145 58.951 58.200 -0.657 0.000 0.934 422 S CB -0.629 62.098 63.200 -0.788 0.000 0.766 422 S HN 0.629 nan 8.310 nan 0.000 0.533 423 L N 0.329 121.510 121.223 -0.070 0.000 2.585 423 L HA 0.389 4.729 4.340 -0.000 0.000 0.226 423 L C 0.339 177.225 176.870 0.026 0.000 1.113 423 L CA -0.121 54.719 54.840 -0.001 0.000 0.876 423 L CB -0.101 41.961 42.059 0.005 0.000 1.072 423 L HN 0.253 nan 8.230 nan 0.000 0.468 424 L N 0.893 122.144 121.223 0.046 0.000 2.453 424 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 424 L C 0.383 177.303 176.870 0.083 0.000 1.182 424 L CA 0.148 55.035 54.840 0.078 0.000 0.858 424 L CB 0.173 42.301 42.059 0.116 0.000 1.120 424 L HN 0.206 nan 8.230 nan 0.000 0.474 425 N N 4.991 123.711 118.700 0.034 0.000 2.452 425 N HA 0.111 4.851 4.740 -0.000 0.000 0.266 425 N C -2.185 173.295 175.510 -0.050 0.000 1.209 425 N CA -1.204 51.834 53.050 -0.020 0.000 0.929 425 N CB 0.434 38.912 38.487 -0.016 0.000 1.063 425 N HN 0.395 nan 8.380 nan 0.000 0.472 426 P HA 0.119 nan 4.420 nan 0.000 0.271 426 P C -2.582 174.675 177.300 -0.072 0.000 1.218 426 P CA -1.016 61.836 63.100 -0.413 0.000 0.780 426 P CB 0.051 31.121 31.700 -1.050 0.000 0.901 427 P HA 0.067 nan 4.420 nan 0.000 0.271 427 P C 0.734 178.179 177.300 0.241 0.000 1.218 427 P CA -0.011 63.188 63.100 0.164 0.000 0.780 427 P CB 0.860 32.709 31.700 0.248 0.000 0.901 428 E N 1.301 121.598 120.200 0.161 0.000 2.230 428 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 428 E C -0.007 176.734 176.600 0.236 0.000 0.987 428 E CA 0.449 56.942 56.400 0.156 0.000 0.841 428 E CB -0.129 29.615 29.700 0.073 0.000 0.783 428 E HN 0.520 nan 8.360 nan 0.000 0.481 429 T N -2.002 112.667 114.554 0.191 0.000 2.896 429 T HA 0.454 4.804 4.350 -0.000 0.000 0.297 429 T C 0.579 175.298 174.700 0.031 0.000 1.108 429 T CA -0.881 61.295 62.100 0.126 0.000 1.004 429 T CB 1.549 70.471 68.868 0.089 0.000 1.159 429 T HN 0.065 nan 8.240 nan 0.000 0.499 430 L N 0.192 121.328 121.223 -0.145 0.000 2.554 430 L HA 0.279 4.619 4.340 -0.000 0.000 0.225 430 L C 0.233 176.951 176.870 -0.253 0.000 1.104 430 L CA -0.237 54.422 54.840 -0.302 0.000 0.866 430 L CB -0.695 41.136 42.059 -0.380 0.000 1.047 430 L HN 0.828 nan 8.230 nan 0.000 0.468 431 N N 0.788 119.438 118.700 -0.084 0.000 2.714 431 N HA -0.179 4.561 4.740 -0.000 0.000 0.253 431 N C -0.516 174.948 175.510 -0.077 0.000 1.024 431 N CA 0.330 53.356 53.050 -0.039 0.000 0.726 431 N CB -1.306 37.200 38.487 0.032 0.000 0.908 431 N HN 0.251 nan 8.380 nan 0.000 0.542 432 L N 0.000 121.168 121.223 -0.091 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 432 L CB 0.000 41.986 42.059 -0.121 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502