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 3kz0_1_A DATA FIRST_RESID 172 DATA SEQUENCE DELYRQSLEI ISRYLREQAT GAKDXXXXXX XGATSRKALE TLRRVGDGVQ DATA SEQUENCE RNHETAFQGM LRKLDIKNED DVKSLSRVMI HVFSDGVTNW GRIVTLISFG DATA SEQUENCE AFVAKHLKTI NQESCIEPLA ESITDVLVRT KRDWLVKQRG WDGFVEFFHV 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 172 D HA 0.000 nan 4.640 nan 0.000 0.175 172 D C 0.000 176.380 176.300 0.134 0.000 2.045 172 D CA 0.000 54.049 54.000 0.082 0.000 0.868 172 D CB 0.000 40.841 40.800 0.068 0.000 0.688 173 E N 2.203 122.470 120.200 0.112 0.000 2.106 173 E HA -0.085 4.241 4.350 -0.040 0.000 0.192 173 E C 1.733 178.426 176.600 0.154 0.000 0.984 173 E CA 0.917 57.387 56.400 0.116 0.000 0.806 173 E CB 0.013 29.767 29.700 0.089 0.000 0.750 173 E HN 0.463 nan 8.360 nan 0.000 0.458 174 L N -0.124 121.202 121.223 0.171 0.000 2.017 174 L HA -0.140 4.176 4.340 -0.040 0.000 0.208 174 L C 2.147 179.168 176.870 0.252 0.000 1.073 174 L CA 1.973 56.941 54.840 0.212 0.000 0.745 174 L CB -1.029 41.136 42.059 0.177 0.000 0.894 174 L HN 0.328 nan 8.230 nan 0.000 0.432 175 Y N 0.175 120.548 120.300 0.122 0.000 2.145 175 Y HA -0.274 4.253 4.550 -0.039 0.000 0.286 175 Y C 2.933 178.894 175.900 0.102 0.000 1.145 175 Y CA 2.238 60.406 58.100 0.115 0.000 1.148 175 Y CB -0.210 38.296 38.460 0.077 0.000 0.981 175 Y HN 0.184 nan 8.280 nan 0.000 0.507 176 R N 0.287 120.939 120.500 0.254 0.000 2.080 176 R HA -0.271 4.044 4.340 -0.040 0.000 0.236 176 R C 2.467 178.777 176.300 0.016 0.000 1.137 176 R CA 2.186 58.369 56.100 0.138 0.000 0.943 176 R CB -0.502 29.877 30.300 0.132 0.000 0.846 176 R HN 0.546 nan 8.270 nan 0.000 0.431 177 Q N -0.136 119.688 119.800 0.040 0.000 2.050 177 Q HA -0.139 4.177 4.340 -0.040 0.000 0.202 177 Q C 1.957 177.856 176.000 -0.169 0.000 0.980 177 Q CA 2.242 58.020 55.803 -0.043 0.000 0.840 177 Q CB 0.032 28.797 28.738 0.045 0.000 0.898 177 Q HN 0.319 nan 8.270 nan 0.000 0.424 178 S N 0.862 116.580 115.700 0.030 0.000 2.368 178 S HA -0.162 4.284 4.470 -0.040 0.000 0.225 178 S C 1.777 176.293 174.600 -0.139 0.000 1.030 178 S CA 1.158 59.420 58.200 0.105 0.000 0.999 178 S CB -0.379 63.049 63.200 0.381 0.000 0.844 178 S HN 0.382 nan 8.310 nan 0.000 0.459 179 L N 2.010 123.094 121.223 -0.230 0.000 2.083 179 L HA -0.043 4.273 4.340 -0.040 0.000 0.209 179 L C 2.251 179.031 176.870 -0.151 0.000 1.083 179 L CA 1.862 56.561 54.840 -0.234 0.000 0.752 179 L CB -0.716 41.160 42.059 -0.305 0.000 0.899 179 L HN 0.342 nan 8.230 nan 0.000 0.433 180 E N -0.318 119.791 120.200 -0.152 0.000 2.031 180 E HA -0.235 4.091 4.350 -0.040 0.000 0.193 180 E C 2.248 178.743 176.600 -0.176 0.000 0.994 180 E CA 1.853 58.174 56.400 -0.132 0.000 0.800 180 E CB -0.238 29.391 29.700 -0.119 0.000 0.752 180 E HN 0.606 nan 8.360 nan 0.000 0.447 181 I N 0.993 121.374 120.570 -0.313 0.000 2.099 181 I HA -0.322 3.824 4.170 -0.040 0.000 0.239 181 I C 2.531 178.506 176.117 -0.237 0.000 1.066 181 I CA 1.251 62.312 61.300 -0.399 0.000 1.324 181 I CB -0.323 37.140 38.000 -0.894 0.000 1.037 181 I HN 0.233 nan 8.210 nan 0.000 0.401 182 I N 0.067 120.513 120.570 -0.207 0.000 2.286 182 I HA -0.266 3.880 4.170 -0.040 0.000 0.248 182 I C 2.613 178.746 176.117 0.026 0.000 1.115 182 I CA 1.209 62.490 61.300 -0.032 0.000 1.392 182 I CB -0.361 37.650 38.000 0.019 0.000 1.065 182 I HN 0.182 nan 8.210 nan 0.000 0.418 183 S N 0.598 116.284 115.700 -0.024 0.000 2.355 183 S HA -0.131 4.315 4.470 -0.040 0.000 0.222 183 S C 2.043 176.641 174.600 -0.003 0.000 1.031 183 S CA 1.173 59.366 58.200 -0.011 0.000 0.993 183 S CB -0.233 62.950 63.200 -0.028 0.000 0.859 183 S HN 0.394 nan 8.310 nan 0.000 0.453 184 R N -0.338 120.157 120.500 -0.009 0.000 2.096 184 R HA -0.099 4.217 4.340 -0.040 0.000 0.235 184 R C 2.220 178.547 176.300 0.045 0.000 1.127 184 R CA 1.489 57.590 56.100 0.002 0.000 0.968 184 R CB -0.468 29.824 30.300 -0.014 0.000 0.861 184 R HN 0.459 nan 8.270 nan 0.000 0.440 185 Y N 1.333 121.604 120.300 -0.049 0.000 2.163 185 Y HA -0.167 4.366 4.550 -0.028 0.000 0.288 185 Y C 1.889 177.787 175.900 -0.004 0.000 1.136 185 Y CA 1.254 59.342 58.100 -0.021 0.000 1.147 185 Y CB -0.266 38.185 38.460 -0.014 0.000 0.987 185 Y HN -0.123 nan 8.280 nan 0.000 0.509 186 L N 0.540 121.723 121.223 -0.066 0.000 2.046 186 L HA -0.177 4.139 4.340 -0.040 0.000 0.208 186 L C 2.719 179.501 176.870 -0.147 0.000 1.077 186 L CA 1.929 56.684 54.840 -0.142 0.000 0.747 186 L CB -0.952 41.094 42.059 -0.022 0.000 0.896 186 L HN 0.182 nan 8.230 nan 0.000 0.432 187 R N 0.080 120.526 120.500 -0.090 0.000 2.073 187 R HA -0.195 4.121 4.340 -0.040 0.000 0.234 187 R C 2.196 178.440 176.300 -0.094 0.000 1.134 187 R CA 1.730 57.784 56.100 -0.076 0.000 0.952 187 R CB -0.149 30.123 30.300 -0.046 0.000 0.850 187 R HN 0.651 nan 8.270 nan 0.000 0.433 188 E N -0.405 119.732 120.200 -0.104 0.000 2.208 188 E HA -0.187 4.139 4.350 -0.040 0.000 0.193 188 E C 1.751 178.264 176.600 -0.144 0.000 0.988 188 E CA 0.580 56.922 56.400 -0.097 0.000 0.828 188 E CB -0.069 29.596 29.700 -0.057 0.000 0.763 188 E HN 0.328 nan 8.360 nan 0.000 0.478 189 Q N 0.585 120.233 119.800 -0.254 0.000 2.123 189 Q HA -0.012 4.304 4.340 -0.040 0.000 0.199 189 Q C 2.187 178.085 176.000 -0.170 0.000 0.966 189 Q CA 1.489 57.130 55.803 -0.270 0.000 0.845 189 Q CB -0.072 28.385 28.738 -0.467 0.000 0.907 189 Q HN 0.458 nan 8.270 nan 0.000 0.439 190 A N 0.965 123.694 122.820 -0.151 0.000 1.840 190 A HA -0.141 4.155 4.320 -0.040 0.000 0.214 190 A C 2.381 179.909 177.584 -0.093 0.000 1.198 190 A CA 2.200 54.167 52.037 -0.117 0.000 0.608 190 A CB -0.993 17.946 19.000 -0.102 0.000 0.839 190 A HN 0.512 nan 8.150 nan 0.000 0.443 191 T N -3.771 110.734 114.554 -0.081 0.000 2.777 191 T HA 0.280 4.606 4.350 -0.040 0.000 0.266 191 T C 1.593 176.258 174.700 -0.058 0.000 1.040 191 T CA 1.761 63.823 62.100 -0.063 0.000 1.141 191 T CB -0.519 68.318 68.868 -0.052 0.000 0.868 191 T HN 1.817 nan 8.240 nan 0.000 0.444 192 G N 0.796 109.558 108.800 -0.064 0.000 2.168 192 G HA2 0.249 4.185 3.960 -0.040 0.000 0.197 192 G HA3 0.249 4.185 3.960 -0.040 0.000 0.197 192 G C 0.068 174.946 174.900 -0.037 0.000 0.997 192 G CA -0.242 44.827 45.100 -0.052 0.000 0.658 192 G HN 1.339 nan 8.290 nan 0.000 0.513 193 A N -1.107 121.691 122.820 -0.036 0.000 2.515 193 A HA 1.037 5.333 4.320 -0.040 0.000 0.298 193 A C -0.090 177.482 177.584 -0.020 0.000 1.059 193 A CA 0.774 52.797 52.037 -0.023 0.000 0.698 193 A CB 1.157 20.145 19.000 -0.020 0.000 1.289 193 A HN 1.666 nan 8.150 nan 0.000 0.404 194 K N 0.360 120.755 120.400 -0.009 0.000 2.118 194 K HA 0.626 4.922 4.320 -0.040 0.000 0.264 194 K C 0.334 176.931 176.600 -0.006 0.000 1.000 194 K CA 0.349 56.634 56.287 -0.003 0.000 0.929 194 K CB -0.402 32.103 32.500 0.008 0.000 1.021 194 K HN 1.705 nan 8.250 nan 0.000 0.463 204 A N 0.335 123.161 122.820 0.010 0.000 1.902 204 A HA 0.113 4.409 4.320 -0.040 0.000 0.217 204 A C 2.389 179.987 177.584 0.024 0.000 1.181 204 A CA 3.038 55.084 52.037 0.016 0.000 0.623 204 A CB -1.197 17.815 19.000 0.020 0.000 0.818 204 A HN 0.517 nan 8.150 nan 0.000 0.443 205 T N 0.021 114.596 114.554 0.035 0.000 2.720 205 T HA -0.122 4.204 4.350 -0.040 0.000 0.268 205 T C 2.266 176.985 174.700 0.032 0.000 1.037 205 T CA 1.780 63.917 62.100 0.062 0.000 1.144 205 T CB -0.315 68.610 68.868 0.094 0.000 0.864 205 T HN 0.490 nan 8.240 nan 0.000 0.444 206 S N 0.790 116.474 115.700 -0.027 0.000 2.382 206 S HA -0.063 4.383 4.470 -0.040 0.000 0.228 206 S C 2.176 176.729 174.600 -0.080 0.000 1.027 206 S CA 0.955 59.086 58.200 -0.115 0.000 0.991 206 S CB -0.163 62.960 63.200 -0.128 0.000 0.823 206 S HN 0.461 nan 8.310 nan 0.000 0.469 207 R N 1.083 121.565 120.500 -0.030 0.000 2.075 207 R HA 0.041 4.357 4.340 -0.040 0.000 0.232 207 R C 2.305 178.613 176.300 0.013 0.000 1.126 207 R CA 1.004 57.097 56.100 -0.011 0.000 0.963 207 R CB -0.192 30.107 30.300 -0.001 0.000 0.858 207 R HN 0.337 nan 8.270 nan 0.000 0.435 208 K N 0.432 120.852 120.400 0.033 0.000 2.097 208 K HA -0.049 4.247 4.320 -0.040 0.000 0.205 208 K C 2.135 178.798 176.600 0.105 0.000 1.050 208 K CA 1.227 57.551 56.287 0.062 0.000 0.938 208 K CB -0.066 32.476 32.500 0.070 0.000 0.718 208 K HN 0.130 nan 8.250 nan 0.000 0.442 209 A N 1.337 124.230 122.820 0.121 0.000 1.898 209 A HA -0.137 4.159 4.320 -0.040 0.000 0.216 209 A C 2.070 179.724 177.584 0.116 0.000 1.181 209 A CA 1.016 53.190 52.037 0.228 0.000 0.620 209 A CB -0.455 18.599 19.000 0.091 0.000 0.819 209 A HN 0.202 nan 8.150 nan 0.000 0.442 210 L N 0.255 121.469 121.223 -0.015 0.000 2.083 210 L HA -0.147 4.169 4.340 -0.040 0.000 0.209 210 L C 2.185 179.067 176.870 0.021 0.000 1.083 210 L CA 2.296 57.120 54.840 -0.026 0.000 0.752 210 L CB -0.632 41.414 42.059 -0.023 0.000 0.899 210 L HN 0.528 nan 8.230 nan 0.000 0.433 211 E N -1.410 118.813 120.200 0.039 0.000 2.077 211 E HA -0.190 4.136 4.350 -0.040 0.000 0.193 211 E C 1.949 178.570 176.600 0.034 0.000 0.989 211 E CA 1.719 58.144 56.400 0.041 0.000 0.800 211 E CB -0.239 29.484 29.700 0.039 0.000 0.746 211 E HN 0.498 nan 8.360 nan 0.000 0.452 212 T N 1.565 116.154 114.554 0.058 0.000 2.746 212 T HA -0.139 4.187 4.350 -0.040 0.000 0.267 212 T C 1.795 176.483 174.700 -0.020 0.000 1.039 212 T CA 0.713 62.827 62.100 0.022 0.000 1.142 212 T CB -0.199 68.688 68.868 0.032 0.000 0.866 212 T HN -0.006 nan 8.240 nan 0.000 0.444 213 L N 1.137 122.379 121.223 0.031 0.000 2.083 213 L HA 0.021 4.337 4.340 -0.040 0.000 0.209 213 L C 2.469 179.126 176.870 -0.354 0.000 1.083 213 L CA 1.604 56.322 54.840 -0.204 0.000 0.752 213 L CB -0.465 41.349 42.059 -0.408 0.000 0.899 213 L HN 0.112 nan 8.230 nan 0.000 0.433 214 R N -1.185 119.248 120.500 -0.113 0.000 2.075 214 R HA -0.160 4.156 4.340 -0.040 0.000 0.232 214 R C 2.388 178.735 176.300 0.078 0.000 1.126 214 R CA 1.553 57.725 56.100 0.120 0.000 0.963 214 R CB -0.336 30.053 30.300 0.149 0.000 0.858 214 R HN 0.347 nan 8.270 nan 0.000 0.435 215 R N 0.632 121.140 120.500 0.014 0.000 2.057 215 R HA -0.081 4.235 4.340 -0.040 0.000 0.229 215 R C 2.066 178.355 176.300 -0.019 0.000 1.136 215 R CA 1.405 57.507 56.100 0.004 0.000 0.952 215 R CB -0.150 30.145 30.300 -0.009 0.000 0.848 215 R HN 0.013 nan 8.270 nan 0.000 0.430 216 V N 0.486 120.346 119.914 -0.089 0.000 2.323 216 V HA -0.070 4.026 4.120 -0.040 0.000 0.244 216 V C 2.428 178.487 176.094 -0.058 0.000 1.041 216 V CA 1.958 64.178 62.300 -0.133 0.000 1.025 216 V CB -0.860 30.722 31.823 -0.402 0.000 0.656 216 V HN 0.684 nan 8.190 nan 0.000 0.451 217 G N -0.221 108.549 108.800 -0.049 0.000 2.422 217 G HA2 -0.241 3.695 3.960 -0.040 0.000 0.218 217 G HA3 -0.241 3.695 3.960 -0.040 0.000 0.218 217 G C 1.189 176.212 174.900 0.206 0.000 1.146 217 G CA 1.064 46.216 45.100 0.087 0.000 0.769 217 G HN 0.501 nan 8.290 nan 0.000 0.547 218 D N 0.531 121.050 120.400 0.198 0.000 2.144 218 D HA -0.018 4.598 4.640 -0.040 0.000 0.200 218 D C 2.650 179.005 176.300 0.091 0.000 0.978 218 D CA 1.179 55.279 54.000 0.167 0.000 0.833 218 D CB -0.689 40.196 40.800 0.142 0.000 0.961 218 D HN 0.290 nan 8.370 nan 0.000 0.470 219 G N 0.462 109.299 108.800 0.061 0.000 2.418 219 G HA2 -0.198 3.738 3.960 -0.040 0.000 0.217 219 G HA3 -0.198 3.738 3.960 -0.040 0.000 0.217 219 G C 1.806 176.729 174.900 0.039 0.000 1.158 219 G CA 0.677 45.799 45.100 0.037 0.000 0.771 219 G HN 0.233 nan 8.290 nan 0.000 0.545 220 V N 0.460 120.402 119.914 0.047 0.000 2.343 220 V HA -0.233 3.863 4.120 -0.040 0.000 0.247 220 V C 2.891 178.905 176.094 -0.134 0.000 1.051 220 V CA 2.138 64.457 62.300 0.032 0.000 1.036 220 V CB -0.563 31.276 31.823 0.028 0.000 0.654 220 V HN 0.422 nan 8.190 nan 0.000 0.451 221 Q N -0.496 119.237 119.800 -0.111 0.000 2.084 221 Q HA -0.228 4.088 4.340 -0.040 0.000 0.202 221 Q C 2.500 178.429 176.000 -0.118 0.000 0.978 221 Q CA 1.686 57.380 55.803 -0.181 0.000 0.844 221 Q CB -0.219 28.600 28.738 0.136 0.000 0.898 221 Q HN 0.517 nan 8.270 nan 0.000 0.426 222 R N 0.763 121.243 120.500 -0.034 0.000 2.066 222 R HA -0.111 4.205 4.340 -0.040 0.000 0.232 222 R C 1.603 177.846 176.300 -0.096 0.000 1.131 222 R CA 1.721 57.803 56.100 -0.030 0.000 0.955 222 R CB -0.010 30.287 30.300 -0.005 0.000 0.851 222 R HN 0.324 nan 8.270 nan 0.000 0.432 223 N N -0.970 117.653 118.700 -0.127 0.000 2.244 223 N HA -0.113 4.603 4.740 -0.040 0.000 0.183 223 N C 0.278 175.456 175.510 -0.553 0.000 1.016 223 N CA 0.839 53.706 53.050 -0.304 0.000 0.866 223 N CB 0.132 38.444 38.487 -0.291 0.000 0.980 223 N HN 0.334 nan 8.380 nan 0.000 0.430 224 H N -0.548 118.366 119.070 -0.261 0.000 2.505 224 H HA 0.137 4.668 4.556 -0.041 0.000 0.260 224 H C 0.478 175.590 175.328 -0.359 0.000 1.168 224 H CA -0.055 55.816 56.048 -0.295 0.000 0.945 224 H CB 0.472 30.029 29.762 -0.341 0.000 1.800 224 H HN 0.346 nan 8.280 nan 0.000 0.586 225 E N 1.136 121.235 120.200 -0.168 0.000 2.077 225 E HA -0.129 4.197 4.350 -0.040 0.000 0.193 225 E C 1.151 177.754 176.600 0.005 0.000 0.989 225 E CA 1.555 57.907 56.400 -0.079 0.000 0.800 225 E CB 0.458 30.187 29.700 0.048 0.000 0.746 225 E HN 0.221 nan 8.360 nan 0.000 0.452 226 T N 0.643 115.207 114.554 0.016 0.000 2.652 226 T HA -0.174 4.152 4.350 -0.040 0.000 0.267 226 T C 1.881 176.620 174.700 0.064 0.000 1.039 226 T CA 1.537 63.665 62.100 0.047 0.000 1.153 226 T CB -0.383 68.500 68.868 0.025 0.000 0.863 226 T HN 0.350 nan 8.240 nan 0.000 0.428 227 A N 0.923 123.789 122.820 0.076 0.000 1.902 227 A HA -0.002 4.294 4.320 -0.040 0.000 0.217 227 A C 2.009 179.680 177.584 0.146 0.000 1.181 227 A CA 1.266 53.367 52.037 0.107 0.000 0.623 227 A CB -0.948 18.139 19.000 0.144 0.000 0.818 227 A HN 0.395 nan 8.150 nan 0.000 0.443 228 F N 0.308 120.145 119.950 -0.188 0.000 2.134 228 F HA -0.168 4.332 4.527 -0.044 0.000 0.299 228 F C 2.691 178.362 175.800 -0.214 0.000 1.097 228 F CA 1.495 59.295 58.000 -0.334 0.000 1.264 228 F CB -0.888 37.572 39.000 -0.901 0.000 1.001 228 F HN 0.338 nan 8.300 nan 0.000 0.479 229 Q N -0.597 119.245 119.800 0.069 0.000 2.050 229 Q HA -0.135 4.181 4.340 -0.040 0.000 0.202 229 Q C 2.607 178.703 176.000 0.160 0.000 0.980 229 Q CA 1.446 57.404 55.803 0.257 0.000 0.840 229 Q CB -0.821 28.066 28.738 0.248 0.000 0.898 229 Q HN 0.489 nan 8.270 nan 0.000 0.424 230 G N 0.621 109.480 108.800 0.100 0.000 2.418 230 G HA2 -0.254 3.682 3.960 -0.040 0.000 0.217 230 G HA3 -0.254 3.682 3.960 -0.040 0.000 0.217 230 G C 1.373 176.302 174.900 0.048 0.000 1.158 230 G CA 0.848 45.984 45.100 0.060 0.000 0.771 230 G HN 0.190 nan 8.290 nan 0.000 0.545 231 M N -0.418 119.200 119.600 0.031 0.000 2.117 231 M HA 0.014 4.470 4.480 -0.040 0.000 0.262 231 M C 2.432 178.806 176.300 0.123 0.000 1.065 231 M CA 0.971 56.261 55.300 -0.017 0.000 1.114 231 M CB -0.378 32.067 32.600 -0.259 0.000 1.361 231 M HN 0.248 nan 8.290 nan 0.000 0.408 232 L N 0.440 121.808 121.223 0.241 0.000 2.046 232 L HA -0.163 4.153 4.340 -0.040 0.000 0.208 232 L C 2.530 179.444 176.870 0.073 0.000 1.077 232 L CA 1.886 56.855 54.840 0.215 0.000 0.747 232 L CB -0.652 41.551 42.059 0.240 0.000 0.896 232 L HN 0.192 nan 8.230 nan 0.000 0.432 233 R N -0.479 120.053 120.500 0.054 0.000 2.081 233 R HA -0.175 4.141 4.340 -0.040 0.000 0.235 233 R C 2.278 178.596 176.300 0.030 0.000 1.131 233 R CA 1.754 57.870 56.100 0.025 0.000 0.960 233 R CB -0.126 30.194 30.300 0.033 0.000 0.856 233 R HN 0.339 nan 8.270 nan 0.000 0.436 234 K N 0.204 120.622 120.400 0.031 0.000 2.097 234 K HA -0.092 4.204 4.320 -0.040 0.000 0.205 234 K C 2.105 178.718 176.600 0.022 0.000 1.050 234 K CA 1.281 57.579 56.287 0.018 0.000 0.938 234 K CB -0.085 32.417 32.500 0.003 0.000 0.718 234 K HN 0.228 nan 8.250 nan 0.000 0.442 235 L N 0.660 121.908 121.223 0.041 0.000 2.093 235 L HA -0.137 4.179 4.340 -0.040 0.000 0.208 235 L C 0.319 177.215 176.870 0.043 0.000 1.085 235 L CA 0.699 55.569 54.840 0.049 0.000 0.755 235 L CB -0.525 41.592 42.059 0.097 0.000 0.904 235 L HN 0.339 nan 8.230 nan 0.000 0.435 236 D N 0.463 120.889 120.400 0.043 0.000 2.737 236 D HA -0.184 4.432 4.640 -0.040 0.000 0.238 236 D C -0.232 176.098 176.300 0.050 0.000 1.157 236 D CA 0.174 54.200 54.000 0.043 0.000 0.694 236 D CB -0.576 40.244 40.800 0.034 0.000 1.021 236 D HN 0.016 nan 8.370 nan 0.000 0.420 237 I N 0.114 120.720 120.570 0.059 0.000 2.505 237 I HA 0.108 4.254 4.170 -0.040 0.000 0.287 237 I C 2.148 178.302 176.117 0.061 0.000 1.104 237 I CA 0.712 62.046 61.300 0.056 0.000 1.387 237 I CB -0.076 37.956 38.000 0.054 0.000 1.404 237 I HN 0.307 nan 8.210 nan 0.000 0.528 238 K N 6.766 127.191 120.400 0.041 0.000 2.057 238 K HA -0.094 4.202 4.320 -0.040 0.000 0.206 238 K C 0.785 177.397 176.600 0.019 0.000 1.050 238 K CA 1.560 57.866 56.287 0.031 0.000 0.935 238 K CB -0.321 32.191 32.500 0.021 0.000 0.715 238 K HN 0.887 nan 8.250 nan 0.000 0.439 239 N N -3.966 114.744 118.700 0.016 0.000 3.020 239 N HA 0.232 4.948 4.740 -0.040 0.000 0.248 239 N C 0.862 176.374 175.510 0.004 0.000 1.480 239 N CA 0.480 53.532 53.050 0.004 0.000 0.874 239 N CB 0.753 39.241 38.487 0.001 0.000 1.433 239 N HN 0.117 nan 8.380 nan 0.000 0.530 240 E N 0.007 120.205 120.200 -0.004 0.000 2.110 240 E HA -0.162 4.164 4.350 -0.040 0.000 0.193 240 E C 0.789 177.392 176.600 0.005 0.000 0.988 240 E CA 1.847 58.244 56.400 -0.004 0.000 0.804 240 E CB -0.810 28.885 29.700 -0.009 0.000 0.745 240 E HN 0.669 nan 8.360 nan 0.000 0.458 241 D N 0.268 120.673 120.400 0.007 0.000 2.355 241 D HA -0.022 4.594 4.640 -0.040 0.000 0.218 241 D C 0.032 176.342 176.300 0.017 0.000 1.004 241 D CA 0.459 54.466 54.000 0.013 0.000 0.880 241 D CB 0.054 40.860 40.800 0.011 0.000 0.911 241 D HN 0.332 nan 8.370 nan 0.000 0.528 242 D N 1.066 121.476 120.400 0.017 0.000 2.619 242 D HA 0.007 4.623 4.640 -0.040 0.000 0.224 242 D C 1.139 177.455 176.300 0.026 0.000 1.133 242 D CA -0.200 53.813 54.000 0.021 0.000 1.017 242 D CB 0.105 40.917 40.800 0.021 0.000 1.077 242 D HN -0.072 nan 8.370 nan 0.000 0.503 243 V N -0.337 119.594 119.914 0.029 0.000 3.477 243 V HA 0.239 4.335 4.120 -0.040 0.000 0.297 243 V C 1.798 177.917 176.094 0.041 0.000 1.433 243 V CA -0.215 62.107 62.300 0.037 0.000 1.052 243 V CB 0.029 31.875 31.823 0.039 0.000 0.895 243 V HN 0.088 nan 8.190 nan 0.000 0.438 244 K N 2.329 122.750 120.400 0.034 0.000 2.097 244 K HA -0.105 4.191 4.320 -0.040 0.000 0.206 244 K C 2.465 179.083 176.600 0.031 0.000 1.049 244 K CA 1.806 58.112 56.287 0.032 0.000 0.933 244 K CB -0.236 32.279 32.500 0.025 0.000 0.717 244 K HN 0.744 nan 8.250 nan 0.000 0.442 245 S N 1.538 117.256 115.700 0.030 0.000 2.383 245 S HA -0.103 4.343 4.470 -0.040 0.000 0.227 245 S C 2.109 176.731 174.600 0.038 0.000 1.026 245 S CA 0.805 59.020 58.200 0.025 0.000 0.981 245 S CB -0.601 62.614 63.200 0.025 0.000 0.818 245 S HN 0.175 nan 8.310 nan 0.000 0.472 246 L N 1.329 122.586 121.223 0.058 0.000 2.083 246 L HA -0.067 4.249 4.340 -0.040 0.000 0.209 246 L C 2.920 179.833 176.870 0.072 0.000 1.083 246 L CA 1.314 56.203 54.840 0.082 0.000 0.752 246 L CB -0.728 41.388 42.059 0.095 0.000 0.899 246 L HN 0.346 nan 8.230 nan 0.000 0.433 247 S N -0.497 115.241 115.700 0.063 0.000 2.368 247 S HA -0.145 4.301 4.470 -0.040 0.000 0.225 247 S C 2.031 176.668 174.600 0.061 0.000 1.030 247 S CA 1.082 59.322 58.200 0.067 0.000 0.999 247 S CB -0.173 63.064 63.200 0.062 0.000 0.844 247 S HN 0.356 nan 8.310 nan 0.000 0.459 248 R N 0.430 120.957 120.500 0.045 0.000 2.096 248 R HA -0.033 4.283 4.340 -0.040 0.000 0.235 248 R C 2.191 178.515 176.300 0.039 0.000 1.127 248 R CA 1.160 57.282 56.100 0.037 0.000 0.968 248 R CB -0.578 29.728 30.300 0.010 0.000 0.861 248 R HN 0.261 nan 8.270 nan 0.000 0.440 249 V N 1.279 121.204 119.914 0.018 0.000 2.343 249 V HA -0.259 3.837 4.120 -0.040 0.000 0.247 249 V C 2.302 178.392 176.094 -0.007 0.000 1.051 249 V CA 1.750 64.047 62.300 -0.006 0.000 1.036 249 V CB -0.336 31.467 31.823 -0.034 0.000 0.654 249 V HN 0.324 nan 8.190 nan 0.000 0.451 250 M N -1.007 118.603 119.600 0.016 0.000 2.132 250 M HA -0.118 4.338 4.480 -0.040 0.000 0.263 250 M C 2.176 178.509 176.300 0.054 0.000 1.065 250 M CA 1.645 56.951 55.300 0.010 0.000 1.122 250 M CB -0.390 32.266 32.600 0.093 0.000 1.365 250 M HN 0.220 nan 8.290 nan 0.000 0.411 251 I N -0.467 120.165 120.570 0.104 0.000 2.226 251 I HA -0.288 3.858 4.170 -0.040 0.000 0.245 251 I C 2.349 178.524 176.117 0.096 0.000 1.100 251 I CA 1.927 63.306 61.300 0.132 0.000 1.374 251 I CB -1.418 36.644 38.000 0.103 0.000 1.057 251 I HN 0.352 nan 8.210 nan 0.000 0.413 252 H N 0.565 119.618 119.070 -0.029 0.000 2.423 252 H HA -0.064 4.468 4.556 -0.040 0.000 0.297 252 H C 2.210 177.466 175.328 -0.119 0.000 1.075 252 H CA 1.230 57.244 56.048 -0.057 0.000 1.342 252 H CB 0.060 29.784 29.762 -0.063 0.000 1.395 252 H HN -0.005 nan 8.280 nan 0.000 0.530 253 V N -0.041 119.774 119.914 -0.165 0.000 2.324 253 V HA -0.281 3.815 4.120 -0.040 0.000 0.250 253 V C 1.510 177.321 176.094 -0.472 0.000 1.060 253 V CA 1.922 63.984 62.300 -0.396 0.000 1.042 253 V CB -0.584 30.854 31.823 -0.642 0.000 0.650 253 V HN 0.393 nan 8.190 nan 0.000 0.450 254 F N 0.263 120.126 119.950 -0.145 0.000 2.765 254 F HA 0.086 4.588 4.527 -0.041 0.000 0.302 254 F C 2.363 178.053 175.800 -0.183 0.000 1.111 254 F CA 0.574 58.469 58.000 -0.176 0.000 1.359 254 F CB -0.730 38.159 39.000 -0.184 0.000 1.097 254 F HN 0.208 nan 8.300 nan 0.000 0.577 255 S N -0.190 115.443 115.700 -0.111 0.000 2.469 255 S HA -0.187 4.259 4.470 -0.040 0.000 0.238 255 S C 1.559 176.071 174.600 -0.146 0.000 0.998 255 S CA 1.259 59.361 58.200 -0.164 0.000 0.957 255 S CB -0.563 62.424 63.200 -0.356 0.000 0.764 255 S HN 0.502 nan 8.310 nan 0.000 0.514 256 D N 0.454 120.771 120.400 -0.138 0.000 2.349 256 D HA 0.178 4.794 4.640 -0.040 0.000 0.224 256 D C 1.459 177.722 176.300 -0.062 0.000 1.029 256 D CA 0.695 54.636 54.000 -0.100 0.000 0.879 256 D CB -0.819 39.922 40.800 -0.099 0.000 0.906 256 D HN 0.628 nan 8.370 nan 0.000 0.528 257 G N -0.498 108.273 108.800 -0.049 0.000 2.157 257 G HA2 -0.235 3.701 3.960 -0.040 0.000 0.248 257 G HA3 -0.235 3.701 3.960 -0.040 0.000 0.248 257 G C 0.024 174.889 174.900 -0.057 0.000 0.979 257 G CA 0.218 45.288 45.100 -0.050 0.000 0.650 257 G HN 0.386 nan 8.290 nan 0.000 0.529 258 V N 1.320 121.210 119.914 -0.039 0.000 2.394 258 V HA 0.710 4.806 4.120 -0.040 0.000 0.282 258 V C 0.332 176.389 176.094 -0.061 0.000 1.031 258 V CA 0.173 62.443 62.300 -0.051 0.000 0.881 258 V CB 1.711 33.513 31.823 -0.036 0.000 0.982 258 V HN 0.297 nan 8.190 nan 0.000 0.451 259 T N 5.347 119.756 114.554 -0.241 0.000 2.879 259 T HA 0.642 4.968 4.350 -0.040 0.000 0.290 259 T C -0.689 173.656 174.700 -0.591 0.000 0.993 259 T CA -0.755 60.990 62.100 -0.591 0.000 0.975 259 T CB 1.348 69.440 68.868 -1.293 0.000 0.981 259 T HN 0.928 nan 8.240 nan 0.000 0.439 260 N N 0.200 118.599 118.700 -0.502 0.000 2.823 260 N HA 0.303 5.019 4.740 -0.040 0.000 0.251 260 N C -0.113 175.282 175.510 -0.190 0.000 1.392 260 N CA -1.240 51.648 53.050 -0.269 0.000 0.864 260 N CB 0.361 38.818 38.487 -0.051 0.000 1.481 260 N HN 0.568 nan 8.380 nan 0.000 0.508 261 W N -0.106 121.163 121.300 -0.050 0.000 2.363 261 W HA 0.094 4.729 4.660 -0.041 0.000 0.296 261 W C 2.222 178.940 176.519 0.330 0.000 1.212 261 W CA 0.964 58.346 57.345 0.062 0.000 1.260 261 W CB -0.224 28.958 29.460 -0.463 0.000 1.131 261 W HN 0.829 nan 8.180 nan 0.000 0.530 262 G N 0.733 109.811 108.800 0.463 0.000 2.476 262 G HA2 -0.280 3.656 3.960 -0.040 0.000 0.218 262 G HA3 -0.280 3.656 3.960 -0.040 0.000 0.218 262 G C 1.500 176.606 174.900 0.343 0.000 1.164 262 G CA 1.095 46.496 45.100 0.501 0.000 0.768 262 G HN 0.209 nan 8.290 nan 0.000 0.560 263 R N -0.188 120.440 120.500 0.213 0.000 2.075 263 R HA 0.101 4.417 4.340 -0.040 0.000 0.232 263 R C 2.627 179.039 176.300 0.187 0.000 1.126 263 R CA 0.957 57.122 56.100 0.107 0.000 0.963 263 R CB -0.385 29.910 30.300 -0.008 0.000 0.858 263 R HN 0.383 nan 8.270 nan 0.000 0.435 264 I N 0.075 120.829 120.570 0.307 0.000 2.179 264 I HA -0.263 3.883 4.170 -0.040 0.000 0.242 264 I C 2.448 178.787 176.117 0.370 0.000 1.088 264 I CA 1.144 62.659 61.300 0.358 0.000 1.357 264 I CB -0.294 37.933 38.000 0.378 0.000 1.051 264 I HN 0.040 nan 8.210 nan 0.000 0.409 265 V N 0.397 120.594 119.914 0.470 0.000 2.515 265 V HA -0.232 3.864 4.120 -0.040 0.000 0.250 265 V C 2.369 178.616 176.094 0.256 0.000 1.058 265 V CA 2.430 64.947 62.300 0.361 0.000 1.064 265 V CB -0.329 31.633 31.823 0.232 0.000 0.675 265 V HN 0.473 nan 8.190 nan 0.000 0.461 266 T N 0.431 115.134 114.554 0.248 0.000 2.857 266 T HA -0.056 4.270 4.350 -0.040 0.000 0.266 266 T C 1.808 176.657 174.700 0.249 0.000 1.048 266 T CA 1.590 63.831 62.100 0.236 0.000 1.139 266 T CB -0.197 68.761 68.868 0.150 0.000 0.874 266 T HN 0.377 nan 8.240 nan 0.000 0.455 267 L N 0.446 121.779 121.223 0.183 0.000 2.012 267 L HA -0.073 4.243 4.340 -0.040 0.000 0.210 267 L C 2.443 179.461 176.870 0.247 0.000 1.073 267 L CA 1.424 56.367 54.840 0.172 0.000 0.748 267 L CB -0.546 41.599 42.059 0.144 0.000 0.891 267 L HN 0.276 nan 8.230 nan 0.000 0.431 268 I N -1.088 119.634 120.570 0.254 0.000 2.315 268 I HA -0.251 3.895 4.170 -0.040 0.000 0.248 268 I C 2.593 178.917 176.117 0.345 0.000 1.117 268 I CA 0.936 62.394 61.300 0.264 0.000 1.404 268 I CB -0.282 37.852 38.000 0.223 0.000 1.071 268 I HN 0.174 nan 8.210 nan 0.000 0.419 269 S N 0.841 116.768 115.700 0.378 0.000 2.356 269 S HA -0.202 4.244 4.470 -0.040 0.000 0.223 269 S C 1.890 176.854 174.600 0.607 0.000 1.032 269 S CA 1.452 59.952 58.200 0.500 0.000 1.005 269 S CB -0.457 63.017 63.200 0.457 0.000 0.867 269 S HN 0.416 nan 8.310 nan 0.000 0.449 270 F N 2.528 122.670 119.950 0.320 0.000 2.234 270 F HA 0.055 4.563 4.527 -0.033 0.000 0.299 270 F C 2.208 178.073 175.800 0.107 0.000 1.087 270 F CA 0.939 58.915 58.000 -0.041 0.000 1.340 270 F CB -0.925 37.739 39.000 -0.559 0.000 1.031 270 F HN 0.209 nan 8.300 nan 0.000 0.500 271 G N -0.254 108.617 108.800 0.118 0.000 2.422 271 G HA2 -0.229 3.707 3.960 -0.040 0.000 0.218 271 G HA3 -0.229 3.707 3.960 -0.040 0.000 0.218 271 G C 1.820 176.731 174.900 0.018 0.000 1.146 271 G CA 0.765 45.884 45.100 0.032 0.000 0.769 271 G HN 0.563 nan 8.290 nan 0.000 0.547 272 A N 0.139 123.036 122.820 0.129 0.000 1.929 272 A HA 0.180 4.476 4.320 -0.040 0.000 0.216 272 A C 2.127 179.736 177.584 0.041 0.000 1.176 272 A CA 1.272 53.336 52.037 0.044 0.000 0.628 272 A CB -0.473 18.540 19.000 0.021 0.000 0.816 272 A HN 0.355 nan 8.150 nan 0.000 0.444 273 F N 0.679 120.624 119.950 -0.008 0.000 2.134 273 F HA -0.165 4.348 4.527 -0.022 0.000 0.299 273 F C 2.200 177.912 175.800 -0.148 0.000 1.097 273 F CA 1.982 59.978 58.000 -0.007 0.000 1.264 273 F CB -0.100 39.004 39.000 0.173 0.000 1.001 273 F HN 0.037 nan 8.300 nan 0.000 0.479 274 V N 0.186 119.987 119.914 -0.187 0.000 2.427 274 V HA -0.261 3.835 4.120 -0.040 0.000 0.248 274 V C 2.671 178.686 176.094 -0.132 0.000 1.051 274 V CA 1.580 63.742 62.300 -0.230 0.000 1.048 274 V CB -1.415 30.212 31.823 -0.327 0.000 0.666 274 V HN 0.460 nan 8.190 nan 0.000 0.456 275 A N -0.189 122.561 122.820 -0.117 0.000 1.933 275 A HA -0.227 4.069 4.320 -0.040 0.000 0.218 275 A C 2.293 179.810 177.584 -0.113 0.000 1.175 275 A CA 1.846 53.827 52.037 -0.094 0.000 0.628 275 A CB -0.372 18.576 19.000 -0.086 0.000 0.814 275 A HN 0.553 nan 8.150 nan 0.000 0.444 276 K N -1.534 118.776 120.400 -0.150 0.000 2.025 276 K HA -0.173 4.123 4.320 -0.040 0.000 0.207 276 K C 2.122 178.632 176.600 -0.150 0.000 1.049 276 K CA 1.620 57.807 56.287 -0.166 0.000 0.933 276 K CB -0.340 32.025 32.500 -0.224 0.000 0.714 276 K HN 0.675 nan 8.250 nan 0.000 0.438 277 H N 1.242 120.149 119.070 -0.272 0.000 2.387 277 H HA -0.010 4.527 4.556 -0.032 0.000 0.299 277 H C 1.828 177.077 175.328 -0.132 0.000 1.090 277 H CA 1.361 57.281 56.048 -0.213 0.000 1.332 277 H CB -0.142 29.487 29.762 -0.223 0.000 1.386 277 H HN 0.035 nan 8.280 nan 0.000 0.516 278 L N -0.143 121.022 121.223 -0.096 0.000 2.042 278 L HA -0.213 4.103 4.340 -0.040 0.000 0.210 278 L C 2.360 179.142 176.870 -0.147 0.000 1.076 278 L CA 1.281 56.053 54.840 -0.113 0.000 0.749 278 L CB -0.431 41.590 42.059 -0.063 0.000 0.893 278 L HN 0.206 nan 8.230 nan 0.000 0.432 279 K N -0.343 119.975 120.400 -0.137 0.000 2.097 279 K HA -0.095 4.201 4.320 -0.040 0.000 0.206 279 K C 2.125 178.635 176.600 -0.151 0.000 1.049 279 K CA 1.266 57.478 56.287 -0.123 0.000 0.933 279 K CB -0.894 31.543 32.500 -0.106 0.000 0.717 279 K HN 0.211 nan 8.250 nan 0.000 0.442 280 T N 1.897 116.322 114.554 -0.216 0.000 2.684 280 T HA -0.110 4.216 4.350 -0.040 0.000 0.267 280 T C 1.715 176.272 174.700 -0.239 0.000 1.036 280 T CA 1.152 63.106 62.100 -0.243 0.000 1.148 280 T CB -0.071 68.579 68.868 -0.362 0.000 0.863 280 T HN -0.024 nan 8.240 nan 0.000 0.436 281 I N 1.548 121.940 120.570 -0.298 0.000 2.252 281 I HA 0.085 4.231 4.170 -0.040 0.000 0.245 281 I C 1.329 177.372 176.117 -0.123 0.000 1.102 281 I CA 0.520 61.695 61.300 -0.208 0.000 1.385 281 I CB -1.884 36.000 38.000 -0.193 0.000 1.064 281 I HN 0.369 nan 8.210 nan 0.000 0.414 282 N N -1.072 117.560 118.700 -0.112 0.000 2.405 282 N HA 0.550 5.266 4.740 -0.040 0.000 0.274 282 N C 0.536 176.002 175.510 -0.073 0.000 1.170 282 N CA 0.235 53.239 53.050 -0.077 0.000 0.848 282 N CB 0.669 39.120 38.487 -0.059 0.000 1.629 282 N HN 0.058 nan 8.380 nan 0.000 0.481 283 Q N -1.056 118.709 119.800 -0.059 0.000 2.172 283 Q HA 0.172 4.488 4.340 -0.040 0.000 0.200 283 Q C 1.794 177.766 176.000 -0.047 0.000 0.964 283 Q CA 2.391 58.162 55.803 -0.053 0.000 0.855 283 Q CB -0.881 27.831 28.738 -0.044 0.000 0.918 283 Q HN 1.451 nan 8.270 nan 0.000 0.444 284 E N 0.285 120.461 120.200 -0.041 0.000 2.444 284 E HA 0.398 4.724 4.350 -0.040 0.000 0.191 284 E C 0.648 177.230 176.600 -0.031 0.000 1.041 284 E CA 0.277 56.657 56.400 -0.033 0.000 0.883 284 E CB -0.084 29.601 29.700 -0.027 0.000 1.024 284 E HN 0.554 nan 8.360 nan 0.000 0.470 285 S N 0.255 115.933 115.700 -0.038 0.000 2.533 285 S HA 0.205 4.651 4.470 -0.040 0.000 0.282 285 S C 0.320 174.903 174.600 -0.029 0.000 1.304 285 S CA -0.474 57.706 58.200 -0.033 0.000 1.063 285 S CB 0.437 63.613 63.200 -0.040 0.000 0.881 285 S HN 0.627 nan 8.310 nan 0.000 0.493 286 C N 4.360 123.648 119.300 -0.020 0.000 2.555 286 C HA 0.154 4.589 4.460 -0.040 0.000 0.385 286 C C 1.995 176.976 174.990 -0.015 0.000 1.296 286 C CA -0.707 58.301 59.018 -0.015 0.000 1.757 286 C CB -1.730 26.006 27.740 -0.007 0.000 2.445 286 C HN 0.899 nan 8.230 nan 0.000 0.571 287 I N 0.952 121.510 120.570 -0.020 0.000 3.444 287 I HA -0.001 4.145 4.170 -0.040 0.000 0.287 287 I C 1.784 177.898 176.117 -0.005 0.000 1.302 287 I CA 1.102 62.390 61.300 -0.019 0.000 1.368 287 I CB -0.842 37.139 38.000 -0.031 0.000 1.048 287 I HN 0.625 nan 8.210 nan 0.000 0.487 288 E N 1.947 122.147 120.200 0.001 0.000 2.038 288 E HA -0.158 4.168 4.350 -0.040 0.000 0.195 288 E C -0.161 176.453 176.600 0.024 0.000 1.000 288 E CA 1.668 58.076 56.400 0.013 0.000 0.803 288 E CB -1.624 28.085 29.700 0.016 0.000 0.750 288 E HN 0.452 nan 8.360 nan 0.000 0.448 289 P HA -0.165 nan 4.420 nan 0.000 0.216 289 P C 1.674 178.995 177.300 0.036 0.000 1.153 289 P CA 0.901 64.020 63.100 0.032 0.000 0.858 289 P CB -0.062 31.652 31.700 0.024 0.000 0.789 290 L N -0.500 120.738 121.223 0.025 0.000 2.056 290 L HA -0.079 4.237 4.340 -0.040 0.000 0.207 290 L C 2.259 179.153 176.870 0.041 0.000 1.078 290 L CA 2.041 56.898 54.840 0.028 0.000 0.749 290 L CB -1.493 40.572 42.059 0.009 0.000 0.901 290 L HN -0.121 nan 8.230 nan 0.000 0.433 291 A N -0.891 121.949 122.820 0.033 0.000 1.898 291 A HA -0.200 4.096 4.320 -0.040 0.000 0.216 291 A C 2.151 179.756 177.584 0.035 0.000 1.181 291 A CA 1.722 53.779 52.037 0.034 0.000 0.620 291 A CB -0.585 18.424 19.000 0.016 0.000 0.819 291 A HN 0.595 nan 8.150 nan 0.000 0.442 292 E N -0.507 119.722 120.200 0.047 0.000 2.150 292 E HA -0.121 4.205 4.350 -0.040 0.000 0.193 292 E C 2.217 178.880 176.600 0.106 0.000 0.985 292 E CA 1.005 57.455 56.400 0.083 0.000 0.814 292 E CB -0.169 29.602 29.700 0.118 0.000 0.752 292 E HN 0.590 nan 8.360 nan 0.000 0.466 293 S N 0.850 116.601 115.700 0.086 0.000 2.356 293 S HA -0.146 4.300 4.470 -0.040 0.000 0.223 293 S C 2.006 176.666 174.600 0.099 0.000 1.032 293 S CA 0.918 59.172 58.200 0.090 0.000 1.005 293 S CB -0.166 63.078 63.200 0.073 0.000 0.867 293 S HN 0.182 nan 8.310 nan 0.000 0.449 294 I N 0.906 121.532 120.570 0.094 0.000 2.252 294 I HA -0.131 4.015 4.170 -0.040 0.000 0.245 294 I C 2.548 178.728 176.117 0.106 0.000 1.102 294 I CA 1.449 62.815 61.300 0.110 0.000 1.385 294 I CB -0.854 37.216 38.000 0.116 0.000 1.064 294 I HN 0.325 nan 8.210 nan 0.000 0.414 295 T N -0.011 114.584 114.554 0.068 0.000 2.821 295 T HA -0.162 4.164 4.350 -0.040 0.000 0.267 295 T C 1.547 176.307 174.700 0.100 0.000 1.046 295 T CA 1.298 63.405 62.100 0.012 0.000 1.139 295 T CB -0.286 68.454 68.868 -0.213 0.000 0.871 295 T HN 0.334 nan 8.240 nan 0.000 0.454 296 D N 0.850 121.364 120.400 0.191 0.000 2.097 296 D HA -0.071 4.545 4.640 -0.040 0.000 0.195 296 D C 2.305 178.698 176.300 0.155 0.000 0.989 296 D CA 0.907 55.060 54.000 0.255 0.000 0.827 296 D CB -0.214 40.712 40.800 0.209 0.000 0.966 296 D HN 0.203 nan 8.370 nan 0.000 0.456 297 V N 1.720 121.707 119.914 0.121 0.000 2.261 297 V HA -0.234 3.862 4.120 -0.040 0.000 0.246 297 V C 2.737 178.860 176.094 0.048 0.000 1.047 297 V CA 1.208 63.565 62.300 0.094 0.000 1.015 297 V CB -0.553 31.347 31.823 0.129 0.000 0.642 297 V HN 0.189 nan 8.190 nan 0.000 0.446 298 L N -0.348 120.910 121.223 0.059 0.000 1.970 298 L HA -0.177 4.139 4.340 -0.040 0.000 0.212 298 L C 2.483 179.347 176.870 -0.009 0.000 1.071 298 L CA 1.569 56.403 54.840 -0.011 0.000 0.751 298 L CB -0.797 41.287 42.059 0.043 0.000 0.889 298 L HN 0.212 nan 8.230 nan 0.000 0.432 299 V N -0.409 119.552 119.914 0.078 0.000 2.379 299 V HA -0.203 3.893 4.120 -0.040 0.000 0.245 299 V C 2.595 178.748 176.094 0.099 0.000 1.044 299 V CA 1.555 63.929 62.300 0.123 0.000 1.036 299 V CB -0.617 31.362 31.823 0.260 0.000 0.664 299 V HN 0.391 nan 8.190 nan 0.000 0.453 300 R N 0.627 121.188 120.500 0.101 0.000 2.066 300 R HA -0.113 4.203 4.340 -0.040 0.000 0.232 300 R C 2.476 178.781 176.300 0.007 0.000 1.131 300 R CA 1.975 58.110 56.100 0.057 0.000 0.955 300 R CB -0.764 29.572 30.300 0.060 0.000 0.851 300 R HN 0.691 nan 8.270 nan 0.000 0.432 301 T N -1.285 113.255 114.554 -0.024 0.000 3.054 301 T HA 0.094 4.420 4.350 -0.040 0.000 0.259 301 T C 1.256 175.872 174.700 -0.139 0.000 1.092 301 T CA 0.493 62.548 62.100 -0.075 0.000 1.121 301 T CB 0.309 69.128 68.868 -0.082 0.000 0.912 301 T HN -0.057 nan 8.240 nan 0.000 0.489 302 K N 0.687 120.995 120.400 -0.153 0.000 2.592 302 K HA 0.345 4.641 4.320 -0.040 0.000 0.203 302 K C 1.547 178.129 176.600 -0.031 0.000 1.070 302 K CA -0.263 55.920 56.287 -0.174 0.000 1.062 302 K CB 0.498 32.759 32.500 -0.397 0.000 0.814 302 K HN 0.348 nan 8.250 nan 0.000 0.502 303 R N 1.562 122.057 120.500 -0.009 0.000 2.094 303 R HA -0.171 4.145 4.340 -0.040 0.000 0.239 303 R C 0.561 176.875 176.300 0.024 0.000 1.137 303 R CA 2.153 58.266 56.100 0.023 0.000 0.943 303 R CB 0.138 30.456 30.300 0.031 0.000 0.850 303 R HN -0.014 nan 8.270 nan 0.000 0.433 304 D N -0.908 119.504 120.400 0.020 0.000 2.224 304 D HA -0.150 4.466 4.640 -0.040 0.000 0.205 304 D C 1.301 177.604 176.300 0.005 0.000 0.965 304 D CA 0.792 54.797 54.000 0.007 0.000 0.852 304 D CB -0.311 40.491 40.800 0.003 0.000 0.947 304 D HN 0.408 nan 8.370 nan 0.000 0.494 305 W N 1.165 122.365 121.300 -0.166 0.000 2.379 305 W HA -0.049 4.587 4.660 -0.041 0.000 0.307 305 W C 1.857 178.226 176.519 -0.251 0.000 1.200 305 W CA 0.934 58.143 57.345 -0.226 0.000 1.297 305 W CB -0.246 29.030 29.460 -0.307 0.000 1.140 305 W HN -0.107 nan 8.180 nan 0.000 0.507 306 L N -0.322 120.925 121.223 0.039 0.000 2.046 306 L HA -0.266 4.050 4.340 -0.040 0.000 0.208 306 L C 2.260 179.047 176.870 -0.138 0.000 1.077 306 L CA 1.301 56.088 54.840 -0.088 0.000 0.747 306 L CB -1.380 40.671 42.059 -0.013 0.000 0.896 306 L HN -0.139 nan 8.230 nan 0.000 0.432 307 V N -0.335 119.528 119.914 -0.086 0.000 2.343 307 V HA -0.251 3.845 4.120 -0.040 0.000 0.247 307 V C 2.630 178.655 176.094 -0.115 0.000 1.051 307 V CA 1.501 63.764 62.300 -0.062 0.000 1.036 307 V CB -0.526 31.281 31.823 -0.028 0.000 0.654 307 V HN 0.368 nan 8.190 nan 0.000 0.451 308 K N -0.031 120.253 120.400 -0.193 0.000 2.147 308 K HA -0.130 4.166 4.320 -0.040 0.000 0.205 308 K C 1.959 178.381 176.600 -0.295 0.000 1.049 308 K CA 1.218 57.365 56.287 -0.233 0.000 0.936 308 K CB -0.169 32.165 32.500 -0.277 0.000 0.722 308 K HN 0.426 nan 8.250 nan 0.000 0.446 309 Q N 0.429 119.966 119.800 -0.439 0.000 2.415 309 Q HA 0.023 4.339 4.340 -0.040 0.000 0.206 309 Q C -0.205 175.771 176.000 -0.039 0.000 0.946 309 Q CA 0.093 55.681 55.803 -0.359 0.000 0.951 309 Q CB 0.270 28.560 28.738 -0.746 0.000 1.026 309 Q HN 0.101 nan 8.270 nan 0.000 0.510 310 R N -1.147 119.327 120.500 -0.044 0.000 3.774 310 R HA -0.192 4.124 4.340 -0.040 0.000 0.320 310 R C 0.820 177.169 176.300 0.082 0.000 1.175 310 R CA 0.861 56.975 56.100 0.024 0.000 0.849 310 R CB -2.357 27.961 30.300 0.030 0.000 1.365 310 R HN 0.560 nan 8.270 nan 0.000 0.502 311 G N -0.919 107.930 108.800 0.081 0.000 2.614 311 G HA2 -0.412 3.524 3.960 -0.040 0.000 0.303 311 G HA3 -0.412 3.524 3.960 -0.040 0.000 0.303 311 G C 0.916 175.858 174.900 0.069 0.000 1.270 311 G CA 0.488 45.629 45.100 0.068 0.000 0.988 311 G HN 0.342 nan 8.290 nan 0.000 0.551 312 W N 1.041 122.440 121.300 0.164 0.000 2.678 312 W HA 0.190 4.826 4.660 -0.039 0.000 0.256 312 W C 2.478 179.059 176.519 0.103 0.000 1.280 312 W CA 0.748 58.162 57.345 0.114 0.000 1.345 312 W CB 0.079 29.571 29.460 0.054 0.000 1.118 312 W HN 0.451 nan 8.180 nan 0.000 0.629 313 D N -0.450 120.101 120.400 0.252 0.000 2.144 313 D HA -0.110 4.506 4.640 -0.040 0.000 0.200 313 D C 2.359 178.701 176.300 0.069 0.000 0.978 313 D CA 1.682 55.770 54.000 0.146 0.000 0.833 313 D CB -0.762 40.101 40.800 0.105 0.000 0.961 313 D HN 0.285 nan 8.370 nan 0.000 0.470 314 G N 0.560 109.393 108.800 0.056 0.000 2.408 314 G HA2 -0.261 3.675 3.960 -0.040 0.000 0.217 314 G HA3 -0.261 3.675 3.960 -0.040 0.000 0.217 314 G C 1.450 176.150 174.900 -0.333 0.000 1.150 314 G CA 0.157 45.261 45.100 0.006 0.000 0.776 314 G HN 0.215 nan 8.290 nan 0.000 0.542 315 F N 1.439 120.901 119.950 -0.813 0.000 2.095 315 F HA -0.125 4.378 4.527 -0.041 0.000 0.298 315 F C 2.648 178.281 175.800 -0.279 0.000 1.104 315 F CA 1.648 58.954 58.000 -1.156 0.000 1.232 315 F CB -0.358 38.147 39.000 -0.824 0.000 0.987 315 F HN 0.005 nan 8.300 nan 0.000 0.475 316 V N 0.600 120.487 119.914 -0.045 0.000 2.343 316 V HA -0.263 3.833 4.120 -0.040 0.000 0.247 316 V C 2.538 178.595 176.094 -0.062 0.000 1.051 316 V CA 2.230 64.515 62.300 -0.025 0.000 1.036 316 V CB -0.726 31.165 31.823 0.112 0.000 0.654 316 V HN 0.393 nan 8.190 nan 0.000 0.451 317 E N -0.197 119.963 120.200 -0.066 0.000 2.077 317 E HA -0.238 4.088 4.350 -0.040 0.000 0.193 317 E C 2.107 178.688 176.600 -0.032 0.000 0.989 317 E CA 1.472 57.836 56.400 -0.060 0.000 0.800 317 E CB -0.228 29.432 29.700 -0.066 0.000 0.746 317 E HN 0.573 nan 8.360 nan 0.000 0.452 318 F N 0.033 119.792 119.950 -0.318 0.000 2.134 318 F HA -0.163 4.339 4.527 -0.041 0.000 0.299 318 F C 1.574 177.103 175.800 -0.453 0.000 1.097 318 F CA 1.237 58.986 58.000 -0.419 0.000 1.264 318 F CB -0.222 38.336 39.000 -0.736 0.000 1.001 318 F HN -0.064 nan 8.300 nan 0.000 0.479 319 F N 0.388 120.208 119.950 -0.217 0.000 2.692 319 F HA 0.082 4.587 4.527 -0.037 0.000 0.303 319 F C 1.160 176.829 175.800 -0.218 0.000 1.114 319 F CA -0.290 57.546 58.000 -0.274 0.000 1.361 319 F CB -1.417 37.386 39.000 -0.328 0.000 1.063 319 F HN 0.038 nan 8.300 nan 0.000 0.550 320 H N 0.716 119.719 119.070 -0.111 0.000 2.852 320 H HA 0.351 4.883 4.556 -0.040 0.000 0.362 320 H C -0.096 175.189 175.328 -0.072 0.000 1.122 320 H CA 0.209 56.211 56.048 -0.076 0.000 1.419 320 H CB 0.843 30.556 29.762 -0.082 0.000 1.401 320 H HN 0.073 nan 8.280 nan 0.000 0.609 321 V N 0.000 119.748 119.914 -0.276 0.000 2.409 321 V HA 0.000 4.096 4.120 -0.040 0.000 0.244 321 V CA 0.000 62.117 62.300 -0.305 0.000 1.235 321 V CB 0.000 31.740 31.823 -0.138 0.000 1.184 321 V HN 0.000 nan 8.190 nan 0.000 0.556