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 2j14_1_B DATA FIRST_RESID 175 DATA SEQUENCE LKAFSKHIYN AYLKNFNMTK KKARSILTGK XXXXXPFVIH DIETLWQAEK DATA SEQUENCE GLXXXXXXXX LPPYKEISVH VFYRCQCTTV ETVRELTEFA KSIPSFSSLF DATA SEQUENCE LNDQVTLLKY GVHEAIFAML ASIVNKDGLL VANGSGFVTR EFLRSLRKPF DATA SEQUENCE SDIIEPKFEF AVKFNALELD DSDLALFIAA IILCGDRPGL MNVPRVEAIQ DATA SEQUENCE DTILRALEFH LQANHPDAQY LFPKLLQKMA DLRQLVTEHA QMMQRIKKTE DATA SEQUENCE TETSLHPLLQ EIYKD 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 175 L HA 0.000 nan 4.340 nan 0.000 0.249 175 L C 0.000 176.908 176.870 0.064 0.000 1.165 175 L CA 0.000 54.750 54.840 -0.150 0.000 0.813 175 L CB 0.000 42.027 42.059 -0.054 0.000 0.961 176 K N 3.038 123.487 120.400 0.081 0.000 2.360 176 K HA 0.017 4.340 4.320 0.005 0.000 0.201 176 K C 1.095 177.852 176.600 0.261 0.000 1.046 176 K CA 1.425 57.894 56.287 0.305 0.000 0.945 176 K CB -0.000 32.726 32.500 0.377 0.000 0.750 176 K HN 0.595 nan 8.250 nan 0.000 0.464 177 A N 1.208 124.148 122.820 0.201 0.000 1.969 177 A HA -0.078 4.245 4.320 0.005 0.000 0.218 177 A C 1.895 179.633 177.584 0.257 0.000 1.169 177 A CA 0.879 53.033 52.037 0.195 0.000 0.635 177 A CB -0.632 18.455 19.000 0.145 0.000 0.810 177 A HN 0.473 nan 8.150 nan 0.000 0.445 178 F N 1.006 121.028 119.950 0.120 0.000 2.128 178 F HA -0.111 4.418 4.527 0.004 0.000 0.295 178 F C 2.580 178.502 175.800 0.203 0.000 1.100 178 F CA 1.888 59.963 58.000 0.126 0.000 1.260 178 F CB -0.235 38.809 39.000 0.074 0.000 1.009 178 F HN 0.187 nan 8.300 nan 0.000 0.476 179 S N 0.271 116.247 115.700 0.460 0.000 2.400 179 S HA -0.239 4.234 4.470 0.005 0.000 0.232 179 S C 2.031 176.811 174.600 0.300 0.000 1.025 179 S CA 1.459 59.890 58.200 0.384 0.000 0.993 179 S CB -0.401 63.107 63.200 0.512 0.000 0.808 179 S HN 0.374 nan 8.310 nan 0.000 0.478 180 K N 0.564 121.140 120.400 0.294 0.000 2.031 180 K HA -0.146 4.177 4.320 0.005 0.000 0.205 180 K C 2.199 178.937 176.600 0.230 0.000 1.049 180 K CA 1.035 57.495 56.287 0.288 0.000 0.939 180 K CB -0.341 32.301 32.500 0.236 0.000 0.717 180 K HN 0.400 nan 8.250 nan 0.000 0.438 181 H N 1.092 120.204 119.070 0.070 0.000 2.390 181 H HA -0.123 4.436 4.556 0.004 0.000 0.298 181 H C 1.858 177.187 175.328 0.002 0.000 1.106 181 H CA 1.873 57.920 56.048 -0.001 0.000 1.297 181 H CB 0.010 29.721 29.762 -0.085 0.000 1.375 181 H HN 0.253 nan 8.280 nan 0.000 0.509 182 I N -0.208 120.466 120.570 0.173 0.000 2.500 182 I HA -0.230 3.943 4.170 0.005 0.000 0.252 182 I C 2.318 178.659 176.117 0.373 0.000 1.142 182 I CA 0.612 62.051 61.300 0.232 0.000 1.451 182 I CB -0.412 37.680 38.000 0.152 0.000 1.093 182 I HN 0.164 nan 8.210 nan 0.000 0.430 183 Y N 2.229 122.611 120.300 0.137 0.000 2.293 183 Y HA -0.144 4.409 4.550 0.005 0.000 0.291 183 Y C 2.209 178.195 175.900 0.143 0.000 1.137 183 Y CA 1.287 59.436 58.100 0.081 0.000 1.202 183 Y CB -0.449 38.024 38.460 0.021 0.000 0.990 183 Y HN 0.174 nan 8.280 nan 0.000 0.537 184 N N 0.250 118.927 118.700 -0.038 0.000 2.250 184 N HA -0.050 4.693 4.740 0.005 0.000 0.181 184 N C 1.991 177.463 175.510 -0.063 0.000 1.017 184 N CA 1.171 54.122 53.050 -0.164 0.000 0.866 184 N CB -0.436 37.958 38.487 -0.155 0.000 0.985 184 N HN 0.446 nan 8.380 nan 0.000 0.429 185 A N 0.455 123.282 122.820 0.012 0.000 1.969 185 A HA -0.171 4.152 4.320 0.005 0.000 0.218 185 A C 2.076 179.836 177.584 0.294 0.000 1.169 185 A CA 0.885 52.976 52.037 0.089 0.000 0.635 185 A CB -0.755 18.294 19.000 0.083 0.000 0.810 185 A HN 0.405 nan 8.150 nan 0.000 0.445 186 Y N 0.069 120.507 120.300 0.229 0.000 2.133 186 Y HA -0.126 4.427 4.550 0.004 0.000 0.287 186 Y C 1.826 177.747 175.900 0.035 0.000 1.134 186 Y CA 1.642 59.771 58.100 0.049 0.000 1.133 186 Y CB -0.385 38.113 38.460 0.062 0.000 0.987 186 Y HN 0.173 nan 8.280 nan 0.000 0.502 187 L N 1.157 122.529 121.223 0.248 0.000 2.131 187 L HA -0.184 4.159 4.340 0.005 0.000 0.210 187 L C 2.401 179.249 176.870 -0.037 0.000 1.092 187 L CA 1.653 56.536 54.840 0.073 0.000 0.759 187 L CB -1.038 40.953 42.059 -0.114 0.000 0.903 187 L HN 0.224 nan 8.230 nan 0.000 0.435 188 K N -0.568 119.794 120.400 -0.062 0.000 2.243 188 K HA -0.006 4.317 4.320 0.005 0.000 0.201 188 K C 1.181 177.688 176.600 -0.154 0.000 1.051 188 K CA 0.701 56.931 56.287 -0.094 0.000 0.970 188 K CB 0.174 32.622 32.500 -0.086 0.000 0.755 188 K HN 0.396 nan 8.250 nan 0.000 0.465 189 N N -0.390 118.150 118.700 -0.267 0.000 2.254 189 N HA 0.040 4.782 4.740 0.005 0.000 0.190 189 N C -0.661 174.439 175.510 -0.683 0.000 1.107 189 N CA 0.130 52.900 53.050 -0.467 0.000 0.869 189 N CB 0.497 38.657 38.487 -0.545 0.000 0.983 189 N HN -0.055 nan 8.380 nan 0.000 0.487 190 F N 1.187 120.974 119.950 -0.271 0.000 2.444 190 F HA 0.411 4.941 4.527 0.005 0.000 0.342 190 F C 1.445 177.128 175.800 -0.196 0.000 1.121 190 F CA -1.126 56.693 58.000 -0.302 0.000 0.997 190 F CB 1.145 39.816 39.000 -0.550 0.000 1.130 190 F HN -0.230 nan 8.300 nan 0.000 0.454 191 N N 1.550 120.278 118.700 0.046 0.000 2.188 191 N HA -0.110 4.633 4.740 0.005 0.000 0.184 191 N C 0.446 175.970 175.510 0.025 0.000 1.018 191 N CA 0.985 54.045 53.050 0.016 0.000 0.858 191 N CB 0.005 38.498 38.487 0.009 0.000 0.989 191 N HN 0.445 nan 8.380 nan 0.000 0.426 192 M N 1.094 120.710 119.600 0.027 0.000 2.336 192 M HA 0.229 4.712 4.480 0.005 0.000 0.342 192 M C -0.429 175.871 176.300 0.001 0.000 1.128 192 M CA -0.522 54.786 55.300 0.014 0.000 1.016 192 M CB 1.600 34.202 32.600 0.004 0.000 1.665 192 M HN 0.078 nan 8.290 nan 0.000 0.445 193 T N 0.626 115.211 114.554 0.051 0.000 2.930 193 T HA 0.463 4.816 4.350 0.005 0.000 0.290 193 T C 0.564 175.328 174.700 0.106 0.000 1.052 193 T CA -0.879 61.294 62.100 0.120 0.000 1.017 193 T CB 1.491 70.470 68.868 0.185 0.000 1.137 193 T HN 0.842 nan 8.240 nan 0.000 0.511 194 K N 0.464 120.947 120.400 0.138 0.000 2.148 194 K HA -0.035 4.288 4.320 0.005 0.000 0.204 194 K C 2.138 178.785 176.600 0.078 0.000 1.050 194 K CA 1.010 57.354 56.287 0.095 0.000 0.942 194 K CB -0.112 32.441 32.500 0.088 0.000 0.724 194 K HN 0.666 nan 8.250 nan 0.000 0.446 195 K N 1.170 121.625 120.400 0.091 0.000 2.009 195 K HA -0.220 4.103 4.320 0.005 0.000 0.210 195 K C 2.125 178.760 176.600 0.060 0.000 1.049 195 K CA 1.838 58.168 56.287 0.072 0.000 0.929 195 K CB -0.050 32.503 32.500 0.088 0.000 0.714 195 K HN -0.000 nan 8.250 nan 0.000 0.440 196 K N -0.125 120.314 120.400 0.065 0.000 2.097 196 K HA -0.092 4.231 4.320 0.005 0.000 0.205 196 K C 1.930 178.560 176.600 0.050 0.000 1.050 196 K CA 1.061 57.379 56.287 0.052 0.000 0.938 196 K CB -0.141 32.389 32.500 0.051 0.000 0.718 196 K HN 0.255 nan 8.250 nan 0.000 0.442 197 A N 1.813 124.668 122.820 0.058 0.000 1.841 197 A HA -0.206 4.117 4.320 0.005 0.000 0.216 197 A C 2.021 179.639 177.584 0.058 0.000 1.199 197 A CA 1.655 53.730 52.037 0.062 0.000 0.621 197 A CB -0.591 18.448 19.000 0.065 0.000 0.835 197 A HN 0.231 nan 8.150 nan 0.000 0.445 198 R N 0.293 120.823 120.500 0.050 0.000 2.103 198 R HA -0.119 4.224 4.340 0.005 0.000 0.242 198 R C 2.535 178.851 176.300 0.027 0.000 1.142 198 R CA 1.483 57.606 56.100 0.038 0.000 0.960 198 R CB -1.892 28.424 30.300 0.028 0.000 0.858 198 R HN 0.629 nan 8.270 nan 0.000 0.439 199 S N 0.790 116.507 115.700 0.028 0.000 2.414 199 S HA -0.161 4.312 4.470 0.005 0.000 0.225 199 S C 2.055 176.661 174.600 0.011 0.000 1.041 199 S CA 1.681 59.892 58.200 0.019 0.000 1.114 199 S CB -0.373 62.841 63.200 0.024 0.000 1.064 199 S HN 0.290 nan 8.310 nan 0.000 0.420 200 I N 1.574 122.156 120.570 0.018 0.000 2.143 200 I HA -0.269 3.904 4.170 0.005 0.000 0.245 200 I C 2.424 178.531 176.117 -0.016 0.000 1.068 200 I CA 1.684 62.990 61.300 0.009 0.000 1.326 200 I CB -0.634 37.385 38.000 0.032 0.000 1.028 200 I HN 0.360 nan 8.210 nan 0.000 0.412 201 L N -0.375 120.847 121.223 -0.001 0.000 2.127 201 L HA -0.170 4.173 4.340 0.005 0.000 0.211 201 L C 1.675 178.512 176.870 -0.054 0.000 1.089 201 L CA 1.240 56.060 54.840 -0.033 0.000 0.757 201 L CB -0.509 41.571 42.059 0.034 0.000 0.899 201 L HN 0.250 nan 8.230 nan 0.000 0.434 202 T N 0.218 114.755 114.554 -0.027 0.000 3.368 202 T HA 0.494 4.847 4.350 0.005 0.000 0.321 202 T C 0.354 175.038 174.700 -0.028 0.000 1.830 202 T CA 0.338 62.421 62.100 -0.029 0.000 1.494 202 T CB -0.639 68.220 68.868 -0.014 0.000 1.045 202 T HN 0.566 nan 8.240 nan 0.000 0.729 203 G N 3.246 112.022 108.800 -0.040 0.000 2.697 203 G HA2 -0.054 3.909 3.960 0.005 0.000 0.240 203 G HA3 -0.054 3.909 3.960 0.005 0.000 0.240 203 G C -0.544 174.344 174.900 -0.020 0.000 1.346 203 G CA -0.025 45.056 45.100 -0.032 0.000 0.887 203 G HN 1.029 nan 8.290 nan 0.000 0.569 211 F N 2.482 122.459 119.950 0.045 0.000 2.572 211 F HA 0.238 4.768 4.527 0.004 0.000 0.370 211 F C 0.087 175.950 175.800 0.104 0.000 1.103 211 F CA 0.096 58.123 58.000 0.045 0.000 1.286 211 F CB 0.860 39.868 39.000 0.014 0.000 1.105 211 F HN 0.124 nan 8.300 nan 0.000 0.583 212 V N 8.371 127.892 119.914 -0.656 0.000 2.318 212 V HA 0.212 4.335 4.120 0.005 0.000 0.271 212 V C 0.282 176.066 176.094 -0.516 0.000 1.030 212 V CA -0.606 61.476 62.300 -0.363 0.000 0.844 212 V CB 0.566 32.285 31.823 -0.174 0.000 1.015 212 V HN 0.493 nan 8.190 nan 0.000 0.460 213 I N 6.192 126.601 120.570 -0.268 0.000 2.322 213 I HA 0.266 4.438 4.170 0.005 0.000 0.292 213 I C 0.837 176.784 176.117 -0.282 0.000 1.060 213 I CA 0.037 61.178 61.300 -0.265 0.000 1.309 213 I CB 0.223 38.154 38.000 -0.115 0.000 1.415 213 I HN 0.913 nan 8.210 nan 0.000 0.492 214 H N 2.535 121.283 119.070 -0.537 0.000 3.182 214 H HA 0.421 4.980 4.556 0.005 0.000 0.254 214 H C -0.998 173.788 175.328 -0.903 0.000 1.197 214 H CA -0.703 54.985 56.048 -0.601 0.000 1.061 214 H CB 0.271 29.889 29.762 -0.240 0.000 1.722 214 H HN 0.594 nan 8.280 nan 0.000 0.662 215 D N -1.184 118.372 120.400 -1.408 0.000 2.913 215 D HA 0.019 4.662 4.640 0.005 0.000 0.293 215 D C 0.577 176.569 176.300 -0.512 0.000 1.238 215 D CA -0.580 52.876 54.000 -0.906 0.000 0.738 215 D CB 0.031 40.523 40.800 -0.513 0.000 1.254 215 D HN 0.017 nan 8.370 nan 0.000 0.429 216 I N -0.459 120.018 120.570 -0.155 0.000 2.113 216 I HA -0.269 3.903 4.170 0.005 0.000 0.242 216 I C 2.372 178.532 176.117 0.072 0.000 1.064 216 I CA 1.647 62.959 61.300 0.019 0.000 1.320 216 I CB -0.361 37.692 38.000 0.088 0.000 1.028 216 I HN 0.511 nan 8.210 nan 0.000 0.406 217 E N 1.325 121.557 120.200 0.052 0.000 2.013 217 E HA -0.263 4.089 4.350 0.005 0.000 0.202 217 E C 2.267 178.973 176.600 0.177 0.000 1.018 217 E CA 2.894 59.410 56.400 0.193 0.000 0.834 217 E CB -0.572 29.198 29.700 0.117 0.000 0.770 217 E HN 0.597 nan 8.360 nan 0.000 0.459 218 T N 0.498 115.041 114.554 -0.018 0.000 2.737 218 T HA -0.229 4.124 4.350 0.005 0.000 0.269 218 T C 2.078 176.869 174.700 0.152 0.000 1.040 218 T CA 1.680 63.819 62.100 0.065 0.000 1.142 218 T CB -0.579 68.124 68.868 -0.275 0.000 0.861 218 T HN 0.142 nan 8.240 nan 0.000 0.456 219 L N 0.258 121.481 121.223 0.000 0.000 2.017 219 L HA 0.075 4.418 4.340 0.005 0.000 0.208 219 L C 2.327 179.303 176.870 0.176 0.000 1.073 219 L CA 1.694 56.559 54.840 0.042 0.000 0.745 219 L CB -1.232 40.794 42.059 -0.055 0.000 0.894 219 L HN 0.567 nan 8.230 nan 0.000 0.432 220 W N 0.528 121.881 121.300 0.088 0.000 2.333 220 W HA -0.265 4.398 4.660 0.004 0.000 0.316 220 W C 2.528 179.092 176.519 0.075 0.000 1.215 220 W CA 1.895 59.308 57.345 0.113 0.000 1.278 220 W CB -0.876 28.645 29.460 0.102 0.000 1.154 220 W HN 0.274 nan 8.180 nan 0.000 0.486 221 Q N 0.707 120.232 119.800 -0.459 0.000 2.152 221 Q HA -0.173 4.170 4.340 0.005 0.000 0.206 221 Q C 2.343 178.020 176.000 -0.538 0.000 0.985 221 Q CA 2.888 58.228 55.803 -0.771 0.000 0.863 221 Q CB -0.918 27.575 28.738 -0.410 0.000 0.904 221 Q HN 0.394 nan 8.270 nan 0.000 0.422 222 A N -0.075 122.641 122.820 -0.173 0.000 1.970 222 A HA -0.100 4.222 4.320 0.005 0.000 0.216 222 A C 1.745 179.291 177.584 -0.063 0.000 1.170 222 A CA 1.132 53.120 52.037 -0.082 0.000 0.645 222 A CB -0.307 18.832 19.000 0.231 0.000 0.816 222 A HN 0.266 nan 8.150 nan 0.000 0.447 223 E N 0.601 120.800 120.200 -0.001 0.000 2.267 223 E HA -0.161 4.192 4.350 0.005 0.000 0.197 223 E C 1.644 178.254 176.600 0.018 0.000 0.998 223 E CA 1.091 57.538 56.400 0.079 0.000 0.830 223 E CB -0.185 29.656 29.700 0.235 0.000 0.751 223 E HN 0.663 nan 8.360 nan 0.000 0.491 224 K N -0.588 119.748 120.400 -0.107 0.000 2.128 224 K HA 0.062 4.384 4.320 0.005 0.000 0.202 224 K C 1.561 178.089 176.600 -0.121 0.000 1.050 224 K CA 0.993 57.216 56.287 -0.107 0.000 0.966 224 K CB 0.329 32.707 32.500 -0.203 0.000 0.759 224 K HN 0.013 nan 8.250 nan 0.000 0.454 225 G N 1.942 110.627 108.800 -0.191 0.000 4.433 225 G HA2 0.449 4.412 3.960 0.005 0.000 0.304 225 G HA3 0.449 4.412 3.960 0.005 0.000 0.304 225 G C -0.286 174.544 174.900 -0.117 0.000 1.254 225 G CA -0.242 44.756 45.100 -0.170 0.000 0.999 225 G HN 0.220 nan 8.290 nan 0.000 0.576 236 P HA 0.230 nan 4.420 nan 0.000 0.268 236 P C -2.522 174.715 177.300 -0.105 0.000 1.208 236 P CA -0.755 62.169 63.100 -0.293 0.000 0.777 236 P CB -0.084 31.186 31.700 -0.717 0.000 0.875 237 P HA 0.049 nan 4.420 nan 0.000 0.266 237 P C -1.176 176.193 177.300 0.115 0.000 1.195 237 P CA 0.442 63.483 63.100 -0.099 0.000 0.768 237 P CB 0.031 31.687 31.700 -0.073 0.000 0.838 238 Y N -0.644 119.716 120.300 0.099 0.000 2.492 238 Y HA 0.547 5.100 4.550 0.004 0.000 0.346 238 Y C 0.484 176.409 175.900 0.043 0.000 0.997 238 Y CA -1.115 57.060 58.100 0.125 0.000 1.025 238 Y CB 1.522 40.060 38.460 0.130 0.000 1.263 238 Y HN 0.159 nan 8.280 nan 0.000 0.454 239 K N 1.247 121.793 120.400 0.243 0.000 2.354 239 K HA 0.139 4.461 4.320 0.005 0.000 0.194 239 K C -0.541 176.165 176.600 0.176 0.000 1.038 239 K CA 0.583 56.961 56.287 0.152 0.000 1.052 239 K CB 0.661 33.215 32.500 0.091 0.000 0.861 239 K HN 0.889 nan 8.250 nan 0.000 0.535 240 E N -0.393 119.925 120.200 0.196 0.000 2.413 240 E HA 0.122 4.475 4.350 0.005 0.000 0.277 240 E C 0.275 176.911 176.600 0.060 0.000 0.958 240 E CA -0.636 55.836 56.400 0.119 0.000 0.779 240 E CB 0.941 30.676 29.700 0.059 0.000 1.278 240 E HN -0.189 nan 8.360 nan 0.000 0.456 241 I N 1.753 122.356 120.570 0.055 0.000 2.194 241 I HA -0.276 3.897 4.170 0.005 0.000 0.246 241 I C 1.773 177.828 176.117 -0.103 0.000 1.093 241 I CA 2.026 63.345 61.300 0.032 0.000 1.355 241 I CB -0.378 37.688 38.000 0.110 0.000 1.046 241 I HN 0.645 nan 8.210 nan 0.000 0.413 242 S N -0.141 115.455 115.700 -0.172 0.000 2.351 242 S HA -0.170 4.303 4.470 0.005 0.000 0.220 242 S C 2.060 176.215 174.600 -0.742 0.000 1.035 242 S CA 1.740 59.699 58.200 -0.403 0.000 1.031 242 S CB -0.703 62.328 63.200 -0.281 0.000 0.928 242 S HN 0.389 nan 8.310 nan 0.000 0.433 243 V N 1.555 121.075 119.914 -0.656 0.000 2.469 243 V HA -0.232 3.891 4.120 0.005 0.000 0.251 243 V C 2.136 177.959 176.094 -0.452 0.000 1.064 243 V CA 2.007 63.901 62.300 -0.677 0.000 1.066 243 V CB -0.902 30.735 31.823 -0.311 0.000 0.667 243 V HN 0.616 nan 8.190 nan 0.000 0.461 244 H N -0.166 118.645 119.070 -0.432 0.000 2.270 244 H HA -0.147 4.411 4.556 0.004 0.000 0.299 244 H C 2.286 177.463 175.328 -0.252 0.000 1.077 244 H CA 1.852 57.605 56.048 -0.492 0.000 1.294 244 H CB 0.166 29.427 29.762 -0.834 0.000 1.371 244 H HN 0.235 nan 8.280 nan 0.000 0.491 245 V N 0.966 120.766 119.914 -0.189 0.000 2.469 245 V HA -0.267 3.855 4.120 0.005 0.000 0.251 245 V C 2.286 178.338 176.094 -0.070 0.000 1.064 245 V CA 1.831 64.035 62.300 -0.159 0.000 1.066 245 V CB -0.911 30.809 31.823 -0.171 0.000 0.667 245 V HN 0.403 nan 8.190 nan 0.000 0.461 246 F N 0.571 120.312 119.950 -0.348 0.000 2.095 246 F HA -0.231 4.298 4.527 0.005 0.000 0.298 246 F C 2.225 177.992 175.800 -0.055 0.000 1.104 246 F CA 1.719 59.553 58.000 -0.276 0.000 1.232 246 F CB -0.496 38.158 39.000 -0.576 0.000 0.987 246 F HN 0.209 nan 8.300 nan 0.000 0.475 247 Y N -0.009 120.296 120.300 0.008 0.000 2.352 247 Y HA -0.055 4.497 4.550 0.005 0.000 0.292 247 Y C 2.562 178.451 175.900 -0.018 0.000 1.136 247 Y CA 0.748 58.833 58.100 -0.024 0.000 1.227 247 Y CB -0.850 37.695 38.460 0.141 0.000 0.991 247 Y HN -0.032 nan 8.280 nan 0.000 0.545 248 R N -0.634 119.947 120.500 0.136 0.000 2.075 248 R HA -0.127 4.216 4.340 0.005 0.000 0.232 248 R C 2.230 178.543 176.300 0.023 0.000 1.126 248 R CA 1.264 57.408 56.100 0.074 0.000 0.963 248 R CB -1.163 29.143 30.300 0.011 0.000 0.858 248 R HN 0.337 nan 8.270 nan 0.000 0.435 249 C N 0.541 119.834 119.300 -0.012 0.000 2.425 249 C HA -0.063 4.400 4.460 0.005 0.000 0.277 249 C C 2.643 177.612 174.990 -0.035 0.000 1.280 249 C CA 0.535 59.544 59.018 -0.014 0.000 1.744 249 C CB -0.737 27.007 27.740 0.007 0.000 1.989 249 C HN 0.517 nan 8.230 nan 0.000 0.491 250 Q N -0.751 119.001 119.800 -0.079 0.000 2.119 250 Q HA -0.179 4.163 4.340 0.005 0.000 0.201 250 Q C 2.397 178.366 176.000 -0.053 0.000 0.972 250 Q CA 1.642 57.409 55.803 -0.060 0.000 0.847 250 Q CB -0.277 28.434 28.738 -0.046 0.000 0.903 250 Q HN 0.724 nan 8.270 nan 0.000 0.433 251 C N 0.267 119.558 119.300 -0.015 0.000 2.413 251 C HA -0.175 4.288 4.460 0.005 0.000 0.277 251 C C 2.802 177.758 174.990 -0.057 0.000 1.228 251 C CA 1.489 60.491 59.018 -0.028 0.000 1.731 251 C CB -1.119 26.635 27.740 0.023 0.000 2.042 251 C HN 0.605 nan 8.230 nan 0.000 0.468 252 T N 1.059 115.591 114.554 -0.038 0.000 2.607 252 T HA -0.236 4.117 4.350 0.005 0.000 0.267 252 T C 1.832 176.482 174.700 -0.084 0.000 1.049 252 T CA 2.693 64.765 62.100 -0.046 0.000 1.162 252 T CB -1.003 67.847 68.868 -0.029 0.000 0.863 252 T HN 0.821 nan 8.240 nan 0.000 0.424 253 T N 1.060 115.554 114.554 -0.100 0.000 2.833 253 T HA -0.088 4.264 4.350 0.005 0.000 0.269 253 T C 2.052 176.642 174.700 -0.183 0.000 1.054 253 T CA 1.119 63.117 62.100 -0.170 0.000 1.135 253 T CB -1.013 67.747 68.868 -0.180 0.000 0.869 253 T HN 0.222 nan 8.240 nan 0.000 0.466 254 V N 1.898 121.703 119.914 -0.182 0.000 2.261 254 V HA -0.125 3.998 4.120 0.005 0.000 0.246 254 V C 2.879 178.873 176.094 -0.167 0.000 1.047 254 V CA 2.181 64.339 62.300 -0.237 0.000 1.015 254 V CB -0.873 30.691 31.823 -0.430 0.000 0.642 254 V HN 0.458 nan 8.190 nan 0.000 0.446 255 E N 0.764 120.887 120.200 -0.128 0.000 2.058 255 E HA -0.192 4.161 4.350 0.005 0.000 0.194 255 E C 2.188 178.750 176.600 -0.064 0.000 0.997 255 E CA 2.263 58.614 56.400 -0.082 0.000 0.801 255 E CB -0.717 28.951 29.700 -0.054 0.000 0.746 255 E HN 0.612 nan 8.360 nan 0.000 0.450 256 T N 0.164 114.676 114.554 -0.069 0.000 2.652 256 T HA -0.158 4.194 4.350 0.005 0.000 0.267 256 T C 1.956 176.631 174.700 -0.042 0.000 1.039 256 T CA 1.716 63.793 62.100 -0.039 0.000 1.153 256 T CB -0.617 68.188 68.868 -0.104 0.000 0.863 256 T HN 0.038 nan 8.240 nan 0.000 0.428 257 V N 1.575 121.421 119.914 -0.113 0.000 2.453 257 V HA -0.257 3.866 4.120 0.005 0.000 0.252 257 V C 2.571 178.622 176.094 -0.071 0.000 1.068 257 V CA 1.781 64.016 62.300 -0.109 0.000 1.070 257 V CB -0.665 31.074 31.823 -0.140 0.000 0.664 257 V HN 0.416 nan 8.190 nan 0.000 0.461 258 R N -0.292 120.164 120.500 -0.073 0.000 2.073 258 R HA -0.102 4.241 4.340 0.005 0.000 0.229 258 R C 2.291 178.537 176.300 -0.088 0.000 1.120 258 R CA 1.415 57.472 56.100 -0.071 0.000 0.967 258 R CB -0.253 30.006 30.300 -0.069 0.000 0.862 258 R HN 0.579 nan 8.270 nan 0.000 0.436 259 E N 0.616 120.765 120.200 -0.085 0.000 2.152 259 E HA -0.111 4.242 4.350 0.005 0.000 0.192 259 E C 1.881 178.327 176.600 -0.257 0.000 0.983 259 E CA 0.760 57.037 56.400 -0.204 0.000 0.818 259 E CB 0.051 29.680 29.700 -0.118 0.000 0.758 259 E HN 0.266 nan 8.360 nan 0.000 0.467 260 L N 0.455 121.679 121.223 0.002 0.000 2.156 260 L HA -0.119 4.224 4.340 0.005 0.000 0.208 260 L C 2.377 179.244 176.870 -0.004 0.000 1.095 260 L CA 0.922 55.836 54.840 0.124 0.000 0.770 260 L CB -0.258 41.884 42.059 0.138 0.000 0.914 260 L HN 0.153 nan 8.230 nan 0.000 0.439 261 T N -1.120 113.393 114.554 -0.068 0.000 2.737 261 T HA -0.130 4.222 4.350 0.005 0.000 0.265 261 T C 1.800 176.409 174.700 -0.153 0.000 1.038 261 T CA 0.959 62.997 62.100 -0.103 0.000 1.144 261 T CB -0.033 68.798 68.868 -0.061 0.000 0.866 261 T HN 0.216 nan 8.240 nan 0.000 0.434 262 E N 0.795 120.910 120.200 -0.142 0.000 2.051 262 E HA -0.069 4.284 4.350 0.005 0.000 0.192 262 E C 1.895 178.389 176.600 -0.177 0.000 0.991 262 E CA 0.821 57.129 56.400 -0.152 0.000 0.799 262 E CB -0.567 29.036 29.700 -0.163 0.000 0.748 262 E HN 0.480 nan 8.360 nan 0.000 0.449 263 F N 1.649 121.378 119.950 -0.369 0.000 2.091 263 F HA -0.241 4.289 4.527 0.005 0.000 0.299 263 F C 2.181 177.818 175.800 -0.273 0.000 1.103 263 F CA 1.713 59.507 58.000 -0.343 0.000 1.228 263 F CB -0.625 38.134 39.000 -0.402 0.000 0.984 263 F HN -0.013 nan 8.300 nan 0.000 0.477 264 A N 0.333 122.792 122.820 -0.602 0.000 1.902 264 A HA -0.203 4.120 4.320 0.005 0.000 0.217 264 A C 2.246 179.256 177.584 -0.955 0.000 1.181 264 A CA 1.850 53.263 52.037 -1.040 0.000 0.623 264 A CB -0.729 17.504 19.000 -1.278 0.000 0.818 264 A HN 0.493 nan 8.150 nan 0.000 0.443 265 K N 0.266 120.344 120.400 -0.537 0.000 2.280 265 K HA -0.026 4.296 4.320 0.005 0.000 0.202 265 K C 1.535 178.066 176.600 -0.115 0.000 1.047 265 K CA 1.311 57.504 56.287 -0.155 0.000 0.942 265 K CB -0.091 32.378 32.500 -0.052 0.000 0.739 265 K HN 0.380 nan 8.250 nan 0.000 0.457 266 S N 0.874 116.448 115.700 -0.211 0.000 2.631 266 S HA 0.065 4.537 4.470 0.005 0.000 0.217 266 S C 0.545 175.094 174.600 -0.084 0.000 0.958 266 S CA -0.182 57.944 58.200 -0.124 0.000 0.920 266 S CB -0.422 62.705 63.200 -0.121 0.000 0.776 266 S HN 0.269 nan 8.310 nan 0.000 0.517 267 I N -2.096 118.359 120.570 -0.192 0.000 2.918 267 I HA 0.499 4.672 4.170 0.005 0.000 0.316 267 I C -2.012 174.075 176.117 -0.051 0.000 1.001 267 I CA -2.280 58.937 61.300 -0.138 0.000 1.142 267 I CB -0.120 37.691 38.000 -0.316 0.000 1.356 267 I HN -0.222 nan 8.210 nan 0.000 0.524 268 P HA -0.234 nan 4.420 nan 0.000 0.222 268 P C 1.218 178.536 177.300 0.030 0.000 0.846 268 P CA 2.560 65.595 63.100 -0.109 0.000 1.068 268 P CB -0.244 31.441 31.700 -0.025 0.000 0.669 269 S N -2.444 113.314 115.700 0.097 0.000 2.527 269 S HA -0.047 4.425 4.470 0.005 0.000 0.222 269 S C 1.797 176.467 174.600 0.117 0.000 0.985 269 S CA 0.077 58.335 58.200 0.097 0.000 0.921 269 S CB -1.429 61.826 63.200 0.092 0.000 0.772 269 S HN 0.094 nan 8.310 nan 0.000 0.529 270 F N 3.597 123.547 119.950 -0.000 0.000 2.087 270 F HA -0.216 4.314 4.527 0.006 0.000 0.299 270 F C 2.297 178.097 175.800 0.001 0.000 1.100 270 F CA 1.763 59.759 58.000 -0.007 0.000 1.226 270 F CB -0.765 38.207 39.000 -0.047 0.000 0.983 270 F HN 0.203 nan 8.300 nan 0.000 0.479 271 S N -0.415 115.440 115.700 0.258 0.000 2.383 271 S HA -0.207 4.265 4.470 0.005 0.000 0.229 271 S C 2.127 176.754 174.600 0.044 0.000 1.030 271 S CA 1.405 59.696 58.200 0.152 0.000 1.002 271 S CB -0.647 62.632 63.200 0.131 0.000 0.829 271 S HN 0.444 nan 8.310 nan 0.000 0.467 272 S N 1.352 117.075 115.700 0.039 0.000 2.399 272 S HA 0.060 4.533 4.470 0.005 0.000 0.231 272 S C 0.836 175.443 174.600 0.012 0.000 1.022 272 S CA 0.510 58.727 58.200 0.028 0.000 0.983 272 S CB -0.479 62.736 63.200 0.025 0.000 0.803 272 S HN 0.363 nan 8.310 nan 0.000 0.480 273 L N 0.973 122.159 121.223 -0.062 0.000 2.479 273 L HA 0.118 4.460 4.340 0.005 0.000 0.270 273 L C 0.271 177.149 176.870 0.013 0.000 1.236 273 L CA -0.280 54.505 54.840 -0.091 0.000 0.823 273 L CB 0.021 41.905 42.059 -0.291 0.000 1.098 273 L HN 0.165 nan 8.230 nan 0.000 0.500 274 F N 0.761 120.624 119.950 -0.144 0.000 2.396 274 F HA 0.198 4.724 4.527 -0.001 0.000 0.343 274 F C 0.799 176.528 175.800 -0.120 0.000 1.104 274 F CA -0.625 57.312 58.000 -0.104 0.000 1.161 274 F CB 0.892 39.852 39.000 -0.067 0.000 1.146 274 F HN 0.221 nan 8.300 nan 0.000 0.522 275 L N 4.150 125.071 121.223 -0.503 0.000 2.085 275 L HA -0.380 3.962 4.340 0.005 0.000 0.218 275 L C 2.030 178.737 176.870 -0.271 0.000 1.080 275 L CA 2.132 56.735 54.840 -0.395 0.000 0.776 275 L CB -1.273 40.503 42.059 -0.473 0.000 0.891 275 L HN 0.697 nan 8.230 nan 0.000 0.437 276 N N -0.653 117.874 118.700 -0.289 0.000 2.037 276 N HA -0.253 4.489 4.740 0.005 0.000 0.196 276 N C 1.312 176.800 175.510 -0.036 0.000 1.034 276 N CA 1.724 54.720 53.050 -0.090 0.000 0.861 276 N CB -0.313 38.199 38.487 0.040 0.000 1.039 276 N HN 0.448 nan 8.380 nan 0.000 0.427 277 D N 0.305 120.687 120.400 -0.029 0.000 2.234 277 D HA -0.049 4.594 4.640 0.005 0.000 0.205 277 D C 1.968 178.201 176.300 -0.111 0.000 0.962 277 D CA 0.646 54.622 54.000 -0.041 0.000 0.855 277 D CB -0.009 40.768 40.800 -0.038 0.000 0.951 277 D HN 0.304 nan 8.370 nan 0.000 0.500 278 Q N -0.031 119.636 119.800 -0.221 0.000 2.084 278 Q HA -0.089 4.254 4.340 0.005 0.000 0.202 278 Q C 2.145 178.174 176.000 0.049 0.000 0.978 278 Q CA 0.874 56.496 55.803 -0.302 0.000 0.844 278 Q CB 0.044 28.587 28.738 -0.325 0.000 0.898 278 Q HN 0.207 nan 8.270 nan 0.000 0.426 279 V N 0.502 120.420 119.914 0.006 0.000 2.427 279 V HA -0.223 3.900 4.120 0.005 0.000 0.248 279 V C 2.134 178.262 176.094 0.056 0.000 1.051 279 V CA 1.982 64.301 62.300 0.032 0.000 1.048 279 V CB -0.595 31.221 31.823 -0.012 0.000 0.666 279 V HN 0.418 nan 8.190 nan 0.000 0.456 280 T N 0.256 114.855 114.554 0.076 0.000 2.701 280 T HA -0.110 4.242 4.350 0.005 0.000 0.263 280 T C 1.903 176.730 174.700 0.212 0.000 1.040 280 T CA 1.253 63.454 62.100 0.169 0.000 1.147 280 T CB -0.300 68.661 68.868 0.155 0.000 0.865 280 T HN 0.147 nan 8.240 nan 0.000 0.426 281 L N 0.944 122.263 121.223 0.161 0.000 2.021 281 L HA -0.095 4.248 4.340 0.005 0.000 0.215 281 L C 2.372 179.354 176.870 0.186 0.000 1.074 281 L CA 1.588 56.543 54.840 0.191 0.000 0.760 281 L CB -1.217 40.985 42.059 0.239 0.000 0.889 281 L HN 0.285 nan 8.230 nan 0.000 0.433 282 L N -1.116 120.211 121.223 0.173 0.000 2.027 282 L HA -0.237 4.105 4.340 0.005 0.000 0.206 282 L C 2.594 179.472 176.870 0.013 0.000 1.074 282 L CA 1.377 56.274 54.840 0.095 0.000 0.745 282 L CB -0.586 41.527 42.059 0.089 0.000 0.898 282 L HN 0.280 nan 8.230 nan 0.000 0.433 283 K N -0.133 120.247 120.400 -0.034 0.000 2.044 283 K HA -0.239 4.084 4.320 0.005 0.000 0.210 283 K C 1.912 178.314 176.600 -0.329 0.000 1.049 283 K CA 1.979 58.135 56.287 -0.219 0.000 0.927 283 K CB -0.180 32.132 32.500 -0.313 0.000 0.713 283 K HN 0.217 nan 8.250 nan 0.000 0.443 284 Y N -1.412 118.887 120.300 -0.002 0.000 2.482 284 Y HA 0.180 4.732 4.550 0.004 0.000 0.270 284 Y C 1.848 177.750 175.900 0.003 0.000 1.152 284 Y CA 0.573 58.671 58.100 -0.004 0.000 1.292 284 Y CB 1.016 39.479 38.460 0.005 0.000 1.070 284 Y HN 0.224 nan 8.280 nan 0.000 0.528 285 G N -2.069 106.796 108.800 0.109 0.000 3.146 285 G HA2 0.008 3.971 3.960 0.005 0.000 0.238 285 G HA3 0.008 3.971 3.960 0.005 0.000 0.238 285 G C 1.268 176.170 174.900 0.003 0.000 1.022 285 G CA 0.252 45.390 45.100 0.063 0.000 0.880 285 G HN 0.162 nan 8.290 nan 0.000 0.533 286 V N 0.679 120.585 119.914 -0.012 0.000 2.392 286 V HA -0.174 3.949 4.120 0.005 0.000 0.249 286 V C 2.410 178.375 176.094 -0.214 0.000 1.059 286 V CA 2.334 64.583 62.300 -0.084 0.000 1.051 286 V CB -0.350 31.416 31.823 -0.095 0.000 0.658 286 V HN 0.504 nan 8.190 nan 0.000 0.455 287 H N -0.284 118.621 119.070 -0.274 0.000 2.470 287 H HA -0.001 4.557 4.556 0.004 0.000 0.289 287 H C 2.304 177.286 175.328 -0.576 0.000 1.033 287 H CA 1.520 57.270 56.048 -0.497 0.000 1.331 287 H CB 0.157 29.681 29.762 -0.397 0.000 1.414 287 H HN 0.538 nan 8.280 nan 0.000 0.545 288 E N -0.075 120.021 120.200 -0.173 0.000 2.107 288 E HA -0.088 4.265 4.350 0.005 0.000 0.191 288 E C 2.291 178.796 176.600 -0.158 0.000 0.982 288 E CA 0.713 57.035 56.400 -0.130 0.000 0.809 288 E CB 0.037 29.697 29.700 -0.067 0.000 0.756 288 E HN 0.482 nan 8.360 nan 0.000 0.459 289 A N 1.253 123.981 122.820 -0.153 0.000 1.873 289 A HA -0.151 4.172 4.320 0.005 0.000 0.215 289 A C 2.164 179.657 177.584 -0.151 0.000 1.186 289 A CA 0.904 52.876 52.037 -0.109 0.000 0.616 289 A CB -0.588 18.384 19.000 -0.047 0.000 0.823 289 A HN 0.125 nan 8.150 nan 0.000 0.442 290 I N -1.202 119.200 120.570 -0.280 0.000 2.151 290 I HA -0.296 3.877 4.170 0.005 0.000 0.243 290 I C 2.102 178.109 176.117 -0.183 0.000 1.080 290 I CA 1.547 62.651 61.300 -0.327 0.000 1.339 290 I CB -0.463 37.186 38.000 -0.586 0.000 1.039 290 I HN 0.285 nan 8.210 nan 0.000 0.409 291 F N 0.777 120.619 119.950 -0.180 0.000 2.365 291 F HA -0.065 4.465 4.527 0.005 0.000 0.300 291 F C 2.431 178.179 175.800 -0.086 0.000 1.090 291 F CA 0.729 58.612 58.000 -0.194 0.000 1.408 291 F CB -1.208 37.576 39.000 -0.360 0.000 1.060 291 F HN 0.024 nan 8.300 nan 0.000 0.534 292 A N -0.532 122.342 122.820 0.089 0.000 1.935 292 A HA -0.048 4.275 4.320 0.005 0.000 0.214 292 A C 2.286 179.965 177.584 0.158 0.000 1.178 292 A CA 0.824 52.925 52.037 0.107 0.000 0.640 292 A CB -0.345 18.767 19.000 0.185 0.000 0.825 292 A HN 0.094 nan 8.150 nan 0.000 0.447 293 M N -0.046 119.578 119.600 0.042 0.000 2.074 293 M HA -0.067 4.416 4.480 0.005 0.000 0.259 293 M C 2.248 178.554 176.300 0.010 0.000 1.079 293 M CA 1.398 56.670 55.300 -0.047 0.000 1.119 293 M CB -1.405 31.048 32.600 -0.244 0.000 1.297 293 M HN 0.375 nan 8.290 nan 0.000 0.416 294 L N 0.258 121.484 121.223 0.005 0.000 2.103 294 L HA -0.267 4.075 4.340 0.005 0.000 0.215 294 L C 2.743 179.645 176.870 0.053 0.000 1.080 294 L CA 1.491 56.343 54.840 0.020 0.000 0.764 294 L CB -1.216 40.864 42.059 0.035 0.000 0.890 294 L HN 0.360 nan 8.230 nan 0.000 0.435 295 A N -0.469 122.427 122.820 0.127 0.000 1.986 295 A HA -0.213 4.110 4.320 0.005 0.000 0.220 295 A C 2.349 180.016 177.584 0.139 0.000 1.171 295 A CA 2.123 54.256 52.037 0.160 0.000 0.640 295 A CB -0.594 18.590 19.000 0.306 0.000 0.811 295 A HN 0.452 nan 8.150 nan 0.000 0.451 296 S N -1.315 114.469 115.700 0.140 0.000 2.595 296 S HA 0.113 4.585 4.470 0.005 0.000 0.235 296 S C 1.074 175.721 174.600 0.077 0.000 0.974 296 S CA 0.779 59.041 58.200 0.104 0.000 0.942 296 S CB -0.220 63.040 63.200 0.101 0.000 0.766 296 S HN 0.558 nan 8.310 nan 0.000 0.536 297 I N 1.124 121.736 120.570 0.070 0.000 3.966 297 I HA 0.217 4.389 4.170 0.005 0.000 0.324 297 I C -0.991 175.182 176.117 0.094 0.000 1.517 297 I CA 0.110 61.455 61.300 0.074 0.000 1.117 297 I CB 0.778 38.804 38.000 0.045 0.000 1.190 297 I HN -0.015 nan 8.210 nan 0.000 0.466 298 V N 1.529 121.500 119.914 0.094 0.000 2.914 298 V HA 0.536 4.658 4.120 0.005 0.000 0.314 298 V C -0.927 175.278 176.094 0.185 0.000 1.084 298 V CA -0.618 61.755 62.300 0.123 0.000 0.963 298 V CB 2.167 33.986 31.823 -0.006 0.000 1.025 298 V HN 0.459 nan 8.190 nan 0.000 0.432 299 N N 1.127 119.993 118.700 0.277 0.000 2.774 299 N HA 0.332 5.074 4.740 0.005 0.000 0.264 299 N C 0.174 175.843 175.510 0.265 0.000 1.415 299 N CA -0.889 52.299 53.050 0.230 0.000 0.815 299 N CB 0.875 39.483 38.487 0.202 0.000 1.514 299 N HN 0.562 nan 8.380 nan 0.000 0.523 300 K N -1.565 118.933 120.400 0.163 0.000 2.589 300 K HA -0.070 4.253 4.320 0.005 0.000 0.195 300 K C -0.632 175.986 176.600 0.031 0.000 1.040 300 K CA 1.335 57.679 56.287 0.096 0.000 0.950 300 K CB -0.281 32.248 32.500 0.048 0.000 0.781 300 K HN 0.444 nan 8.250 nan 0.000 0.486 301 D N 0.040 120.514 120.400 0.123 0.000 2.500 301 D HA 0.187 4.829 4.640 0.005 0.000 0.217 301 D C 0.622 177.000 176.300 0.130 0.000 1.159 301 D CA 0.496 54.560 54.000 0.106 0.000 0.828 301 D CB 1.398 42.303 40.800 0.175 0.000 1.039 301 D HN 0.416 nan 8.370 nan 0.000 0.512 302 G N 0.809 109.697 108.800 0.146 0.000 2.345 302 G HA2 0.355 4.318 3.960 0.005 0.000 0.285 302 G HA3 0.355 4.318 3.960 0.005 0.000 0.285 302 G C -2.000 172.871 174.900 -0.048 0.000 1.297 302 G CA -0.632 44.393 45.100 -0.124 0.000 0.875 302 G HN 0.162 nan 8.290 nan 0.000 0.506 303 L N -1.917 119.014 121.223 -0.486 0.000 2.465 303 L HA 0.884 5.227 4.340 0.005 0.000 0.257 303 L C -0.762 175.973 176.870 -0.224 0.000 0.988 303 L CA -1.304 53.422 54.840 -0.191 0.000 0.827 303 L CB 1.775 43.764 42.059 -0.116 0.000 1.397 303 L HN 0.619 nan 8.230 nan 0.000 0.410 304 L N 2.720 123.993 121.223 0.083 0.000 2.436 304 L HA 0.681 5.024 4.340 0.005 0.000 0.265 304 L C 0.148 177.059 176.870 0.069 0.000 1.168 304 L CA -0.451 54.491 54.840 0.170 0.000 0.815 304 L CB 1.499 43.674 42.059 0.193 0.000 1.109 304 L HN 0.663 nan 8.230 nan 0.000 0.462 305 V N -0.939 119.027 119.914 0.087 0.000 3.181 305 V HA 0.819 4.942 4.120 0.005 0.000 0.308 305 V C 0.107 176.243 176.094 0.070 0.000 1.214 305 V CA -0.775 61.560 62.300 0.059 0.000 1.053 305 V CB 1.376 33.230 31.823 0.050 0.000 1.069 305 V HN 1.022 nan 8.190 nan 0.000 0.441 306 A N 2.091 124.942 122.820 0.052 0.000 2.466 306 A HA -0.172 4.151 4.320 0.005 0.000 0.295 306 A C 0.916 178.528 177.584 0.047 0.000 1.465 306 A CA 1.046 53.111 52.037 0.048 0.000 0.744 306 A CB -2.382 16.652 19.000 0.057 0.000 1.098 306 A HN 2.029 nan 8.150 nan 0.000 0.402 307 N N -2.240 116.484 118.700 0.039 0.000 2.693 307 N HA -0.257 4.485 4.740 0.005 0.000 0.249 307 N C 1.509 177.050 175.510 0.051 0.000 1.119 307 N CA 2.679 55.752 53.050 0.037 0.000 0.717 307 N CB -1.384 37.120 38.487 0.028 0.000 1.071 307 N HN 2.471 nan 8.380 nan 0.000 0.555 308 G N -2.467 106.375 108.800 0.071 0.000 2.232 308 G HA2 -0.340 3.623 3.960 0.005 0.000 0.226 308 G HA3 -0.340 3.623 3.960 0.005 0.000 0.226 308 G C 1.092 176.053 174.900 0.102 0.000 0.996 308 G CA 0.676 45.830 45.100 0.091 0.000 0.626 308 G HN 0.411 nan 8.290 nan 0.000 0.509 309 S N 0.386 116.138 115.700 0.087 0.000 2.392 309 S HA 0.176 4.649 4.470 0.005 0.000 0.232 309 S C 1.550 176.240 174.600 0.150 0.000 1.041 309 S CA 1.935 60.191 58.200 0.094 0.000 1.026 309 S CB -0.212 63.029 63.200 0.069 0.000 0.845 309 S HN 1.584 nan 8.310 nan 0.000 0.465 310 G N -0.908 107.993 108.800 0.169 0.000 3.013 310 G HA2 0.651 4.613 3.960 0.005 0.000 0.278 310 G HA3 0.651 4.613 3.960 0.005 0.000 0.278 310 G C -1.645 173.412 174.900 0.262 0.000 1.353 310 G CA -0.716 44.518 45.100 0.224 0.000 1.043 310 G HN 0.183 nan 8.290 nan 0.000 0.523 311 F N 0.614 120.589 119.950 0.042 0.000 2.915 311 F HA 0.448 4.978 4.527 0.005 0.000 0.350 311 F C -0.760 175.061 175.800 0.034 0.000 1.248 311 F CA -0.760 57.262 58.000 0.036 0.000 1.084 311 F CB 1.624 40.632 39.000 0.014 0.000 1.391 311 F HN 0.340 nan 8.300 nan 0.000 0.548 312 V N 4.549 124.262 119.914 -0.336 0.000 2.432 312 V HA 0.289 4.412 4.120 0.005 0.000 0.271 312 V C 0.523 176.414 176.094 -0.338 0.000 1.046 312 V CA -0.229 61.964 62.300 -0.177 0.000 0.945 312 V CB 1.143 32.958 31.823 -0.013 0.000 0.992 312 V HN 0.810 nan 8.190 nan 0.000 0.471 313 T N 2.317 116.829 114.554 -0.070 0.000 2.907 313 T HA 0.221 4.574 4.350 0.005 0.000 0.298 313 T C 1.061 175.768 174.700 0.012 0.000 1.017 313 T CA -0.336 61.756 62.100 -0.014 0.000 1.118 313 T CB 1.073 70.016 68.868 0.126 0.000 0.948 313 T HN 0.654 nan 8.240 nan 0.000 0.531 314 R N 0.930 121.354 120.500 -0.126 0.000 2.075 314 R HA -0.094 4.249 4.340 0.005 0.000 0.232 314 R C 1.977 178.171 176.300 -0.175 0.000 1.126 314 R CA 1.269 57.159 56.100 -0.350 0.000 0.963 314 R CB -0.163 29.699 30.300 -0.730 0.000 0.858 314 R HN 0.716 nan 8.270 nan 0.000 0.435 315 E N 0.103 120.259 120.200 -0.072 0.000 2.265 315 E HA -0.200 4.153 4.350 0.005 0.000 0.196 315 E C 1.545 178.191 176.600 0.077 0.000 0.996 315 E CA 0.789 57.182 56.400 -0.011 0.000 0.832 315 E CB -0.301 29.408 29.700 0.015 0.000 0.756 315 E HN 0.357 nan 8.360 nan 0.000 0.491 316 F N 0.979 120.914 119.950 -0.025 0.000 2.163 316 F HA -0.115 4.414 4.527 0.004 0.000 0.297 316 F C 1.787 177.584 175.800 -0.005 0.000 1.094 316 F CA 0.736 58.736 58.000 -0.001 0.000 1.290 316 F CB -0.240 38.766 39.000 0.009 0.000 1.017 316 F HN -0.065 nan 8.300 nan 0.000 0.483 317 L N 0.768 121.832 121.223 -0.265 0.000 2.201 317 L HA -0.042 4.301 4.340 0.005 0.000 0.212 317 L C 2.412 179.171 176.870 -0.185 0.000 1.105 317 L CA 1.371 56.016 54.840 -0.325 0.000 0.775 317 L CB -1.106 40.916 42.059 -0.063 0.000 0.913 317 L HN 0.117 nan 8.230 nan 0.000 0.440 318 R N -1.068 119.359 120.500 -0.121 0.000 2.235 318 R HA -0.036 4.307 4.340 0.005 0.000 0.213 318 R C 2.225 178.487 176.300 -0.064 0.000 1.059 318 R CA 1.102 57.155 56.100 -0.078 0.000 0.997 318 R CB -0.174 30.081 30.300 -0.075 0.000 0.884 318 R HN 0.492 nan 8.270 nan 0.000 0.462 319 S N 0.310 115.963 115.700 -0.079 0.000 2.478 319 S HA 0.070 4.543 4.470 0.005 0.000 0.222 319 S C 0.996 175.560 174.600 -0.061 0.000 1.008 319 S CA -0.168 58.008 58.200 -0.040 0.000 0.928 319 S CB -0.174 63.039 63.200 0.022 0.000 0.781 319 S HN 0.058 nan 8.310 nan 0.000 0.518 320 L N 2.362 123.500 121.223 -0.142 0.000 2.499 320 L HA 0.132 4.474 4.340 0.005 0.000 0.281 320 L C 1.082 177.950 176.870 -0.002 0.000 1.234 320 L CA -0.407 54.370 54.840 -0.105 0.000 0.839 320 L CB 0.107 42.063 42.059 -0.172 0.000 1.104 320 L HN 0.195 nan 8.230 nan 0.000 0.500 321 R N 1.225 121.757 120.500 0.054 0.000 2.644 321 R HA -0.175 4.168 4.340 0.005 0.000 0.265 321 R C 1.165 177.485 176.300 0.033 0.000 0.985 321 R CA -0.030 56.109 56.100 0.065 0.000 1.097 321 R CB 0.137 30.510 30.300 0.122 0.000 0.931 321 R HN 0.415 nan 8.270 nan 0.000 0.419 322 K N 3.667 124.057 120.400 -0.017 0.000 2.107 322 K HA -0.189 4.134 4.320 0.005 0.000 0.211 322 K C -1.070 175.465 176.600 -0.109 0.000 1.049 322 K CA 2.085 58.340 56.287 -0.052 0.000 0.927 322 K CB -0.959 31.506 32.500 -0.058 0.000 0.714 322 K HN 0.411 nan 8.250 nan 0.000 0.452 323 P HA -0.105 nan 4.420 nan 0.000 0.213 323 P C 1.002 178.042 177.300 -0.435 0.000 1.170 323 P CA 1.489 64.336 63.100 -0.421 0.000 0.898 323 P CB -0.089 31.181 31.700 -0.716 0.000 0.787 324 F N 0.105 119.994 119.950 -0.102 0.000 2.206 324 F HA -0.123 4.407 4.527 0.004 0.000 0.298 324 F C 2.599 178.376 175.800 -0.039 0.000 1.090 324 F CA 1.575 59.534 58.000 -0.070 0.000 1.323 324 F CB -1.672 37.276 39.000 -0.087 0.000 1.028 324 F HN -0.049 nan 8.300 nan 0.000 0.492 325 S N -0.015 115.743 115.700 0.097 0.000 2.356 325 S HA -0.215 4.258 4.470 0.005 0.000 0.223 325 S C 1.652 176.273 174.600 0.034 0.000 1.032 325 S CA 1.654 59.877 58.200 0.039 0.000 1.005 325 S CB -0.744 62.455 63.200 -0.002 0.000 0.867 325 S HN 0.278 nan 8.310 nan 0.000 0.449 326 D N 1.108 121.509 120.400 0.002 0.000 2.263 326 D HA 0.061 4.704 4.640 0.005 0.000 0.208 326 D C 1.645 177.956 176.300 0.019 0.000 0.971 326 D CA 0.660 54.658 54.000 -0.004 0.000 0.867 326 D CB -0.264 40.512 40.800 -0.039 0.000 0.929 326 D HN 0.534 nan 8.370 nan 0.000 0.492 327 I N 0.134 120.731 120.570 0.044 0.000 2.867 327 I HA -0.069 4.104 4.170 0.005 0.000 0.265 327 I C 1.885 178.073 176.117 0.118 0.000 1.162 327 I CA 0.288 61.645 61.300 0.095 0.000 1.471 327 I CB 0.254 38.331 38.000 0.128 0.000 1.123 327 I HN -0.115 nan 8.210 nan 0.000 0.440 328 I N -0.471 120.172 120.570 0.122 0.000 2.333 328 I HA -0.123 4.050 4.170 0.005 0.000 0.246 328 I C 2.217 178.412 176.117 0.129 0.000 1.106 328 I CA 1.437 62.800 61.300 0.105 0.000 1.411 328 I CB -0.671 37.412 38.000 0.139 0.000 1.082 328 I HN 0.040 nan 8.210 nan 0.000 0.420 329 E N 1.928 122.228 120.200 0.167 0.000 2.070 329 E HA -0.171 4.182 4.350 0.005 0.000 0.197 329 E C -0.209 176.491 176.600 0.167 0.000 1.004 329 E CA 2.243 58.771 56.400 0.214 0.000 0.805 329 E CB -1.742 28.016 29.700 0.096 0.000 0.744 329 E HN 0.394 nan 8.360 nan 0.000 0.451 330 P HA -0.139 nan 4.420 nan 0.000 0.216 330 P C 0.675 177.970 177.300 -0.008 0.000 1.150 330 P CA 1.830 64.947 63.100 0.027 0.000 0.843 330 P CB 0.006 31.697 31.700 -0.015 0.000 0.787 331 K N -2.139 118.176 120.400 -0.141 0.000 2.362 331 K HA -0.048 4.275 4.320 0.005 0.000 0.200 331 K C 1.595 178.126 176.600 -0.116 0.000 1.046 331 K CA 0.998 57.112 56.287 -0.288 0.000 0.952 331 K CB -0.850 31.296 32.500 -0.590 0.000 0.753 331 K HN 0.141 nan 8.250 nan 0.000 0.466 332 F N 1.230 121.176 119.950 -0.008 0.000 2.094 332 F HA -0.054 4.476 4.527 0.005 0.000 0.291 332 F C 1.905 177.732 175.800 0.045 0.000 1.109 332 F CA 1.226 59.239 58.000 0.022 0.000 1.221 332 F CB -0.300 38.701 39.000 0.002 0.000 1.014 332 F HN 0.032 nan 8.300 nan 0.000 0.473 333 E N -0.561 119.789 120.200 0.250 0.000 2.187 333 E HA -0.293 4.060 4.350 0.005 0.000 0.199 333 E C 1.975 178.655 176.600 0.133 0.000 1.004 333 E CA 1.666 58.158 56.400 0.153 0.000 0.813 333 E CB -0.498 29.271 29.700 0.116 0.000 0.736 333 E HN 0.471 nan 8.360 nan 0.000 0.468 334 F N 1.325 121.288 119.950 0.023 0.000 2.098 334 F HA -0.039 4.491 4.527 0.005 0.000 0.294 334 F C 2.271 178.112 175.800 0.068 0.000 1.107 334 F CA 1.229 59.237 58.000 0.013 0.000 1.234 334 F CB -0.459 38.497 39.000 -0.073 0.000 1.002 334 F HN -0.050 nan 8.300 nan 0.000 0.472 335 A N 0.804 123.645 122.820 0.036 0.000 1.852 335 A HA -0.222 4.101 4.320 0.005 0.000 0.217 335 A C 2.299 179.860 177.584 -0.038 0.000 1.215 335 A CA 2.826 54.860 52.037 -0.005 0.000 0.641 335 A CB -1.575 17.466 19.000 0.069 0.000 0.838 335 A HN 0.325 nan 8.150 nan 0.000 0.450 336 V N 0.088 120.024 119.914 0.036 0.000 2.233 336 V HA -0.388 3.735 4.120 0.005 0.000 0.252 336 V C 2.585 178.652 176.094 -0.045 0.000 1.063 336 V CA 2.799 65.115 62.300 0.028 0.000 1.032 336 V CB -0.781 31.085 31.823 0.071 0.000 0.645 336 V HN 0.654 nan 8.190 nan 0.000 0.446 337 K N -1.269 119.088 120.400 -0.072 0.000 2.063 337 K HA -0.220 4.102 4.320 0.005 0.000 0.208 337 K C 2.037 178.543 176.600 -0.156 0.000 1.048 337 K CA 2.005 58.232 56.287 -0.100 0.000 0.928 337 K CB -0.318 32.134 32.500 -0.081 0.000 0.713 337 K HN 0.425 nan 8.250 nan 0.000 0.442 338 F N 2.268 121.935 119.950 -0.471 0.000 2.134 338 F HA -0.181 4.349 4.527 0.005 0.000 0.299 338 F C 1.668 177.289 175.800 -0.297 0.000 1.097 338 F CA 1.418 59.113 58.000 -0.508 0.000 1.264 338 F CB -0.309 38.166 39.000 -0.875 0.000 1.001 338 F HN 0.090 nan 8.300 nan 0.000 0.479 339 N N 0.778 119.339 118.700 -0.231 0.000 2.348 339 N HA -0.140 4.603 4.740 0.005 0.000 0.185 339 N C 1.931 177.291 175.510 -0.250 0.000 1.019 339 N CA 1.087 53.994 53.050 -0.239 0.000 0.880 339 N CB -0.609 37.832 38.487 -0.078 0.000 0.965 339 N HN 0.429 nan 8.380 nan 0.000 0.437 340 A N 0.850 123.538 122.820 -0.221 0.000 2.019 340 A HA -0.032 4.291 4.320 0.005 0.000 0.219 340 A C 2.210 179.655 177.584 -0.232 0.000 1.164 340 A CA 0.666 52.595 52.037 -0.180 0.000 0.644 340 A CB -0.557 18.363 19.000 -0.134 0.000 0.805 340 A HN 0.236 nan 8.150 nan 0.000 0.449 341 L N -0.730 120.286 121.223 -0.344 0.000 2.456 341 L HA -0.106 4.237 4.340 0.005 0.000 0.224 341 L C 0.312 176.947 176.870 -0.393 0.000 1.148 341 L CA 0.743 55.354 54.840 -0.381 0.000 0.825 341 L CB -0.649 41.096 42.059 -0.524 0.000 0.937 341 L HN 0.480 nan 8.230 nan 0.000 0.450 342 E N 0.499 120.491 120.200 -0.348 0.000 2.297 342 E HA -0.225 4.128 4.350 0.005 0.000 0.228 342 E C -0.179 176.252 176.600 -0.281 0.000 1.213 342 E CA 0.026 56.267 56.400 -0.266 0.000 0.712 342 E CB -1.679 27.907 29.700 -0.191 0.000 1.202 342 E HN 0.468 nan 8.360 nan 0.000 0.376 343 L N 0.983 122.002 121.223 -0.340 0.000 2.464 343 L HA 0.205 4.548 4.340 0.005 0.000 0.264 343 L C 0.996 177.816 176.870 -0.083 0.000 1.199 343 L CA -0.061 54.646 54.840 -0.222 0.000 0.818 343 L CB 0.264 42.137 42.059 -0.309 0.000 1.102 343 L HN 0.159 nan 8.230 nan 0.000 0.473 344 D N -1.506 118.896 120.400 0.003 0.000 2.525 344 D HA 0.137 4.780 4.640 0.005 0.000 0.249 344 D C 0.241 176.491 176.300 -0.083 0.000 1.072 344 D CA -0.671 53.317 54.000 -0.020 0.000 1.067 344 D CB 0.653 41.446 40.800 -0.012 0.000 1.282 344 D HN 0.371 nan 8.370 nan 0.000 0.587 345 D N -0.427 119.925 120.400 -0.082 0.000 2.149 345 D HA -0.184 4.459 4.640 0.005 0.000 0.198 345 D C 1.860 177.897 176.300 -0.440 0.000 0.990 345 D CA 2.081 55.970 54.000 -0.185 0.000 0.839 345 D CB -0.122 40.738 40.800 0.101 0.000 0.948 345 D HN 0.512 nan 8.370 nan 0.000 0.460 346 S N 0.824 116.174 115.700 -0.583 0.000 2.419 346 S HA -0.146 4.327 4.470 0.005 0.000 0.233 346 S C 1.426 175.674 174.600 -0.587 0.000 1.016 346 S CA 0.962 58.641 58.200 -0.867 0.000 0.974 346 S CB 0.020 62.816 63.200 -0.673 0.000 0.786 346 S HN 0.111 nan 8.310 nan 0.000 0.492 347 D N 2.005 122.206 120.400 -0.330 0.000 2.144 347 D HA 0.127 4.769 4.640 0.005 0.000 0.207 347 D C 2.128 178.391 176.300 -0.062 0.000 0.970 347 D CA 0.800 54.681 54.000 -0.198 0.000 0.853 347 D CB -0.542 40.251 40.800 -0.012 0.000 1.007 347 D HN 0.356 nan 8.370 nan 0.000 0.469 348 L N 1.365 122.557 121.223 -0.052 0.000 2.043 348 L HA -0.207 4.136 4.340 0.005 0.000 0.212 348 L C 2.666 179.593 176.870 0.095 0.000 1.075 348 L CA 1.317 56.224 54.840 0.111 0.000 0.752 348 L CB -0.660 41.452 42.059 0.089 0.000 0.891 348 L HN -0.027 nan 8.230 nan 0.000 0.432 349 A N 0.104 122.789 122.820 -0.224 0.000 1.958 349 A HA -0.224 4.099 4.320 0.005 0.000 0.221 349 A C 2.257 180.006 177.584 0.275 0.000 1.178 349 A CA 1.978 53.988 52.037 -0.044 0.000 0.642 349 A CB -0.705 18.230 19.000 -0.108 0.000 0.816 349 A HN 0.431 nan 8.150 nan 0.000 0.453 350 L N -2.975 118.352 121.223 0.173 0.000 2.202 350 L HA 0.027 4.370 4.340 0.005 0.000 0.205 350 L C 2.390 179.453 176.870 0.322 0.000 1.083 350 L CA 0.748 55.739 54.840 0.250 0.000 0.790 350 L CB -0.444 41.712 42.059 0.161 0.000 0.942 350 L HN 0.442 nan 8.230 nan 0.000 0.452 351 F N 1.888 121.936 119.950 0.163 0.000 2.069 351 F HA -0.270 4.260 4.527 0.005 0.000 0.298 351 F C 2.359 178.282 175.800 0.205 0.000 1.113 351 F CA 2.074 60.189 58.000 0.192 0.000 1.214 351 F CB -0.253 38.869 39.000 0.204 0.000 0.978 351 F HN 0.058 nan 8.300 nan 0.000 0.474 352 I N -0.787 119.901 120.570 0.195 0.000 2.493 352 I HA -0.006 4.166 4.170 0.005 0.000 0.254 352 I C 2.141 178.375 176.117 0.195 0.000 1.160 352 I CA 1.481 62.834 61.300 0.087 0.000 1.445 352 I CB -0.994 37.111 38.000 0.176 0.000 1.086 352 I HN 0.087 nan 8.210 nan 0.000 0.433 353 A N 1.310 124.333 122.820 0.339 0.000 2.067 353 A HA 0.189 4.512 4.320 0.005 0.000 0.219 353 A C 2.406 180.097 177.584 0.177 0.000 1.158 353 A CA 1.335 53.551 52.037 0.298 0.000 0.661 353 A CB -0.723 18.472 19.000 0.325 0.000 0.801 353 A HN 0.618 nan 8.150 nan 0.000 0.452 354 A N -0.885 122.013 122.820 0.129 0.000 2.218 354 A HA 0.313 4.636 4.320 0.005 0.000 0.209 354 A C 1.853 179.434 177.584 -0.005 0.000 1.168 354 A CA 0.579 52.669 52.037 0.088 0.000 0.804 354 A CB -0.307 18.760 19.000 0.112 0.000 0.834 354 A HN 0.474 nan 8.150 nan 0.000 0.482 355 I N -1.242 119.289 120.570 -0.064 0.000 2.364 355 I HA -0.073 4.100 4.170 0.005 0.000 0.241 355 I C 2.012 178.138 176.117 0.014 0.000 1.082 355 I CA 0.539 61.784 61.300 -0.092 0.000 1.401 355 I CB -0.196 37.696 38.000 -0.180 0.000 1.126 355 I HN 0.173 nan 8.210 nan 0.000 0.429 356 I N 0.836 121.442 120.570 0.060 0.000 2.151 356 I HA -0.240 3.932 4.170 0.005 0.000 0.243 356 I C 1.157 177.366 176.117 0.153 0.000 1.080 356 I CA 1.539 62.904 61.300 0.108 0.000 1.339 356 I CB -0.446 37.614 38.000 0.100 0.000 1.039 356 I HN 0.089 nan 8.210 nan 0.000 0.409 357 L N 0.865 122.180 121.223 0.154 0.000 2.423 357 L HA 0.090 4.433 4.340 0.005 0.000 0.249 357 L C -0.145 176.788 176.870 0.106 0.000 1.276 357 L CA 0.100 55.037 54.840 0.162 0.000 1.199 357 L CB -0.040 42.130 42.059 0.184 0.000 1.407 357 L HN 0.227 nan 8.230 nan 0.000 0.410 358 C N 0.750 120.102 119.300 0.087 0.000 2.251 358 C HA 0.574 5.037 4.460 0.005 0.000 0.323 358 C C 1.787 176.803 174.990 0.044 0.000 1.241 358 C CA -0.670 58.382 59.018 0.057 0.000 1.601 358 C CB 0.068 27.835 27.740 0.045 0.000 2.251 358 C HN 0.863 nan 8.230 nan 0.000 0.488 359 G N 3.120 111.941 108.800 0.034 0.000 2.776 359 G HA2 -0.035 3.928 3.960 0.005 0.000 0.209 359 G HA3 -0.035 3.928 3.960 0.005 0.000 0.209 359 G C 0.801 175.700 174.900 -0.001 0.000 1.145 359 G CA 0.531 45.641 45.100 0.017 0.000 0.791 359 G HN 0.844 nan 8.290 nan 0.000 0.530 360 D N -0.311 120.087 120.400 -0.003 0.000 2.342 360 D HA 0.097 4.740 4.640 0.005 0.000 0.221 360 D C 0.767 177.027 176.300 -0.065 0.000 1.101 360 D CA -0.308 53.677 54.000 -0.025 0.000 0.837 360 D CB 0.188 40.982 40.800 -0.010 0.000 0.938 360 D HN -0.081 nan 8.370 nan 0.000 0.508 361 R N 1.449 121.904 120.500 -0.074 0.000 2.390 361 R HA 0.267 4.610 4.340 0.005 0.000 0.291 361 R C -2.229 173.902 176.300 -0.282 0.000 1.070 361 R CA -2.183 53.807 56.100 -0.183 0.000 1.014 361 R CB -0.357 29.905 30.300 -0.064 0.000 1.007 361 R HN 0.164 nan 8.270 nan 0.000 0.466 362 P HA 0.101 nan 4.420 nan 0.000 0.269 362 P C 0.370 177.495 177.300 -0.292 0.000 1.252 362 P CA 0.302 63.164 63.100 -0.397 0.000 0.780 362 P CB 0.628 32.047 31.700 -0.468 0.000 0.829 363 G N 2.806 111.531 108.800 -0.125 0.000 2.260 363 G HA2 -0.169 3.793 3.960 0.005 0.000 0.179 363 G HA3 -0.169 3.793 3.960 0.005 0.000 0.179 363 G C 0.017 174.912 174.900 -0.007 0.000 1.002 363 G CA -0.593 44.485 45.100 -0.036 0.000 0.677 363 G HN 0.443 nan 8.290 nan 0.000 0.486 364 L N 1.570 122.779 121.223 -0.023 0.000 2.525 364 L HA 0.221 4.563 4.340 0.005 0.000 0.278 364 L C 2.158 179.029 176.870 0.002 0.000 1.218 364 L CA 0.100 54.939 54.840 -0.003 0.000 0.878 364 L CB 0.562 42.615 42.059 -0.010 0.000 1.127 364 L HN 0.253 nan 8.230 nan 0.000 0.492 365 M N 1.967 121.576 119.600 0.015 0.000 2.094 365 M HA -0.069 4.414 4.480 0.005 0.000 0.256 365 M C 1.019 177.320 176.300 0.002 0.000 1.096 365 M CA 1.255 56.563 55.300 0.015 0.000 1.133 365 M CB -0.197 32.424 32.600 0.035 0.000 1.284 365 M HN 0.538 nan 8.290 nan 0.000 0.424 366 N N 1.586 120.286 118.700 0.000 0.000 2.807 366 N HA 0.105 4.848 4.740 0.005 0.000 0.259 366 N C 0.459 175.965 175.510 -0.007 0.000 1.149 366 N CA 0.007 53.051 53.050 -0.009 0.000 1.042 366 N CB 0.750 39.228 38.487 -0.015 0.000 1.367 366 N HN 0.012 nan 8.380 nan 0.000 0.516 367 V N 4.913 124.823 119.914 -0.007 0.000 2.287 367 V HA -0.162 3.961 4.120 0.005 0.000 0.248 367 V C -0.642 175.451 176.094 -0.001 0.000 1.053 367 V CA 1.670 63.967 62.300 -0.005 0.000 1.027 367 V CB -1.093 30.726 31.823 -0.007 0.000 0.646 367 V HN 0.481 nan 8.190 nan 0.000 0.447 368 P HA -0.221 nan 4.420 nan 0.000 0.213 368 P C 1.755 179.057 177.300 0.002 0.000 1.176 368 P CA 1.581 64.681 63.100 -0.001 0.000 0.919 368 P CB -0.163 31.534 31.700 -0.005 0.000 0.791 369 R N -0.029 120.470 120.500 -0.002 0.000 2.170 369 R HA -0.121 4.222 4.340 0.005 0.000 0.242 369 R C 1.785 178.090 176.300 0.009 0.000 1.145 369 R CA 1.548 57.648 56.100 -0.000 0.000 0.984 369 R CB -1.569 28.726 30.300 -0.008 0.000 0.869 369 R HN 0.063 nan 8.270 nan 0.000 0.455 370 V N 0.553 120.472 119.914 0.008 0.000 2.283 370 V HA -0.188 3.935 4.120 0.005 0.000 0.243 370 V C 2.018 178.134 176.094 0.037 0.000 1.039 370 V CA 2.161 64.474 62.300 0.021 0.000 1.016 370 V CB -0.559 31.274 31.823 0.016 0.000 0.650 370 V HN 0.389 nan 8.190 nan 0.000 0.449 371 E N 0.966 121.183 120.200 0.028 0.000 2.085 371 E HA -0.242 4.111 4.350 0.005 0.000 0.194 371 E C 2.325 178.945 176.600 0.033 0.000 0.994 371 E CA 1.391 57.811 56.400 0.032 0.000 0.801 371 E CB -0.439 29.275 29.700 0.023 0.000 0.743 371 E HN 0.590 nan 8.360 nan 0.000 0.453 372 A N 1.619 124.453 122.820 0.023 0.000 1.873 372 A HA -0.221 4.102 4.320 0.005 0.000 0.218 372 A C 2.258 179.855 177.584 0.021 0.000 1.193 372 A CA 1.552 53.598 52.037 0.014 0.000 0.629 372 A CB -0.754 18.250 19.000 0.007 0.000 0.826 372 A HN 0.174 nan 8.150 nan 0.000 0.447 373 I N -0.831 119.766 120.570 0.045 0.000 2.252 373 I HA -0.281 3.892 4.170 0.005 0.000 0.245 373 I C 2.793 178.969 176.117 0.099 0.000 1.102 373 I CA 1.724 63.073 61.300 0.081 0.000 1.385 373 I CB -0.484 37.587 38.000 0.118 0.000 1.064 373 I HN 0.531 nan 8.210 nan 0.000 0.414 374 Q N 1.127 120.983 119.800 0.094 0.000 2.084 374 Q HA -0.296 4.047 4.340 0.005 0.000 0.202 374 Q C 1.782 177.837 176.000 0.092 0.000 0.978 374 Q CA 2.231 58.099 55.803 0.108 0.000 0.844 374 Q CB -0.076 28.718 28.738 0.093 0.000 0.898 374 Q HN 0.442 nan 8.270 nan 0.000 0.426 375 D N -0.901 119.534 120.400 0.057 0.000 2.182 375 D HA -0.138 4.505 4.640 0.005 0.000 0.201 375 D C 1.507 177.807 176.300 0.000 0.000 0.986 375 D CA 1.828 55.853 54.000 0.042 0.000 0.847 375 D CB 0.068 40.880 40.800 0.021 0.000 0.942 375 D HN 0.270 nan 8.370 nan 0.000 0.467 376 T N -0.315 114.204 114.554 -0.059 0.000 2.770 376 T HA -0.043 4.310 4.350 0.005 0.000 0.263 376 T C 2.077 176.659 174.700 -0.197 0.000 1.039 376 T CA 0.787 62.754 62.100 -0.221 0.000 1.142 376 T CB -0.196 68.438 68.868 -0.390 0.000 0.868 376 T HN 0.177 nan 8.240 nan 0.000 0.435 377 I N 0.969 121.548 120.570 0.015 0.000 2.163 377 I HA -0.145 4.027 4.170 0.005 0.000 0.243 377 I C 2.260 178.511 176.117 0.223 0.000 1.085 377 I CA 1.291 62.742 61.300 0.252 0.000 1.347 377 I CB -0.429 37.762 38.000 0.318 0.000 1.044 377 I HN 0.183 nan 8.210 nan 0.000 0.408 378 L N -0.008 121.331 121.223 0.193 0.000 2.191 378 L HA -0.179 4.164 4.340 0.005 0.000 0.212 378 L C 2.705 179.691 176.870 0.194 0.000 1.103 378 L CA 1.143 56.147 54.840 0.274 0.000 0.769 378 L CB -0.461 41.767 42.059 0.282 0.000 0.908 378 L HN 0.206 nan 8.230 nan 0.000 0.438 379 R N -0.346 120.200 120.500 0.077 0.000 2.062 379 R HA -0.047 4.295 4.340 0.005 0.000 0.226 379 R C 2.475 178.805 176.300 0.051 0.000 1.125 379 R CA 1.197 57.297 56.100 -0.000 0.000 0.966 379 R CB -0.327 29.934 30.300 -0.066 0.000 0.861 379 R HN 0.296 nan 8.270 nan 0.000 0.433 380 A N 1.108 123.976 122.820 0.080 0.000 1.940 380 A HA -0.179 4.144 4.320 0.005 0.000 0.219 380 A C 1.991 179.765 177.584 0.316 0.000 1.176 380 A CA 1.146 53.324 52.037 0.234 0.000 0.631 380 A CB -0.489 18.730 19.000 0.364 0.000 0.814 380 A HN 0.255 nan 8.150 nan 0.000 0.446 381 L N 0.118 121.501 121.223 0.267 0.000 1.976 381 L HA -0.144 4.199 4.340 0.005 0.000 0.209 381 L C 2.312 179.292 176.870 0.184 0.000 1.071 381 L CA 2.805 57.816 54.840 0.286 0.000 0.746 381 L CB -0.930 41.373 42.059 0.407 0.000 0.890 381 L HN 0.602 nan 8.230 nan 0.000 0.432 382 E N -1.330 118.812 120.200 -0.097 0.000 2.097 382 E HA -0.319 4.033 4.350 0.005 0.000 0.196 382 E C 2.156 178.663 176.600 -0.156 0.000 1.000 382 E CA 1.808 57.858 56.400 -0.582 0.000 0.804 382 E CB -0.447 28.598 29.700 -1.090 0.000 0.740 382 E HN 0.495 nan 8.360 nan 0.000 0.454 383 F N 1.431 121.305 119.950 -0.128 0.000 2.031 383 F HA -0.246 4.284 4.527 0.005 0.000 0.295 383 F C 2.456 178.259 175.800 0.004 0.000 1.133 383 F CA 2.266 60.231 58.000 -0.058 0.000 1.188 383 F CB -0.906 38.081 39.000 -0.023 0.000 0.974 383 F HN 0.172 nan 8.300 nan 0.000 0.473 384 H N 0.971 119.963 119.070 -0.130 0.000 2.357 384 H HA -0.188 4.371 4.556 0.005 0.000 0.296 384 H C 2.287 177.480 175.328 -0.226 0.000 1.108 384 H CA 2.416 58.326 56.048 -0.229 0.000 1.273 384 H CB -0.514 29.259 29.762 0.019 0.000 1.367 384 H HN 0.394 nan 8.280 nan 0.000 0.498 385 L N 0.676 121.966 121.223 0.111 0.000 2.083 385 L HA -0.187 4.155 4.340 0.005 0.000 0.209 385 L C 2.905 179.772 176.870 -0.005 0.000 1.083 385 L CA 1.612 56.533 54.840 0.135 0.000 0.752 385 L CB -0.495 41.685 42.059 0.201 0.000 0.899 385 L HN 0.349 nan 8.230 nan 0.000 0.433 386 Q N 0.575 120.301 119.800 -0.123 0.000 2.230 386 Q HA -0.145 4.198 4.340 0.005 0.000 0.202 386 Q C 1.957 177.812 176.000 -0.241 0.000 0.963 386 Q CA 1.623 57.335 55.803 -0.152 0.000 0.866 386 Q CB 0.138 28.786 28.738 -0.151 0.000 0.931 386 Q HN 0.462 nan 8.270 nan 0.000 0.452 387 A N 1.331 123.901 122.820 -0.415 0.000 1.861 387 A HA -0.101 4.222 4.320 0.005 0.000 0.212 387 A C 1.940 179.293 177.584 -0.384 0.000 1.199 387 A CA 1.140 52.903 52.037 -0.456 0.000 0.613 387 A CB -0.808 17.764 19.000 -0.713 0.000 0.846 387 A HN 0.599 nan 8.150 nan 0.000 0.446 388 N N -1.547 116.870 118.700 -0.472 0.000 2.331 388 N HA -0.112 4.630 4.740 0.005 0.000 0.180 388 N C -0.154 174.988 175.510 -0.613 0.000 1.019 388 N CA 0.585 53.304 53.050 -0.551 0.000 0.881 388 N CB 0.024 38.136 38.487 -0.626 0.000 0.972 388 N HN 0.502 nan 8.380 nan 0.000 0.435 389 H N -0.674 118.330 119.070 -0.110 0.000 2.439 389 H HA 0.188 4.747 4.556 0.004 0.000 0.230 389 H C -1.795 173.486 175.328 -0.078 0.000 1.420 389 H CA -1.418 54.583 56.048 -0.078 0.000 1.305 389 H CB 1.251 30.980 29.762 -0.054 0.000 1.667 389 H HN 0.356 nan 8.280 nan 0.000 0.515 390 P HA -0.145 nan 4.420 nan 0.000 0.215 390 P C 0.620 177.909 177.300 -0.017 0.000 1.153 390 P CA 1.171 64.246 63.100 -0.042 0.000 0.853 390 P CB 0.549 32.208 31.700 -0.069 0.000 0.788 391 D N -0.175 120.225 120.400 -0.000 0.000 2.349 391 D HA 0.112 4.755 4.640 0.005 0.000 0.224 391 D C 0.916 177.224 176.300 0.014 0.000 1.029 391 D CA 0.368 54.370 54.000 0.002 0.000 0.879 391 D CB -0.134 40.667 40.800 0.002 0.000 0.906 391 D HN 0.185 nan 8.370 nan 0.000 0.528 392 A N 1.731 124.567 122.820 0.027 0.000 3.290 392 A HA 0.169 4.492 4.320 0.005 0.000 0.297 392 A C 0.693 178.296 177.584 0.032 0.000 1.285 392 A CA -0.670 51.381 52.037 0.024 0.000 1.060 392 A CB -0.424 18.571 19.000 -0.008 0.000 1.114 392 A HN 0.103 nan 8.150 nan 0.000 0.601 393 Q N -0.549 119.256 119.800 0.009 0.000 2.524 393 Q HA 0.295 4.638 4.340 0.005 0.000 0.246 393 Q C -0.202 175.816 176.000 0.030 0.000 1.063 393 Q CA 0.114 55.871 55.803 -0.076 0.000 0.945 393 Q CB 0.169 28.770 28.738 -0.227 0.000 1.292 393 Q HN 0.577 nan 8.270 nan 0.000 0.518 394 Y N -2.072 118.266 120.300 0.064 0.000 4.936 394 Y HA -0.299 4.254 4.550 0.004 0.000 0.260 394 Y C 1.122 177.060 175.900 0.062 0.000 0.928 394 Y CA 0.462 58.600 58.100 0.064 0.000 1.869 394 Y CB -1.313 37.166 38.460 0.031 0.000 1.344 394 Y HN 0.629 nan 8.280 nan 0.000 0.521 395 L N 0.011 121.336 121.223 0.171 0.000 2.046 395 L HA -0.131 4.212 4.340 0.005 0.000 0.208 395 L C 2.095 179.062 176.870 0.161 0.000 1.077 395 L CA 2.276 57.179 54.840 0.105 0.000 0.747 395 L CB -0.805 41.281 42.059 0.046 0.000 0.896 395 L HN 0.305 nan 8.230 nan 0.000 0.432 396 F N 2.062 122.052 119.950 0.067 0.000 2.075 396 F HA -0.070 4.459 4.527 0.004 0.000 0.297 396 F C -0.522 175.350 175.800 0.119 0.000 1.113 396 F CA 1.688 59.745 58.000 0.095 0.000 1.218 396 F CB -1.807 37.246 39.000 0.089 0.000 0.984 396 F HN 0.193 nan 8.300 nan 0.000 0.472 397 P HA -0.185 nan 4.420 nan 0.000 0.220 397 P C 1.192 178.475 177.300 -0.028 0.000 1.148 397 P CA 1.736 64.809 63.100 -0.046 0.000 0.803 397 P CB -0.182 31.597 31.700 0.132 0.000 0.782 398 K N -0.200 120.218 120.400 0.030 0.000 2.026 398 K HA -0.065 4.257 4.320 0.005 0.000 0.208 398 K C 2.383 179.001 176.600 0.029 0.000 1.048 398 K CA 1.116 57.418 56.287 0.025 0.000 0.929 398 K CB -0.617 31.892 32.500 0.013 0.000 0.713 398 K HN 0.159 nan 8.250 nan 0.000 0.439 399 L N 1.040 122.268 121.223 0.008 0.000 2.017 399 L HA -0.200 4.142 4.340 0.005 0.000 0.208 399 L C 2.376 179.373 176.870 0.213 0.000 1.073 399 L CA 1.060 55.949 54.840 0.081 0.000 0.745 399 L CB -0.403 41.682 42.059 0.043 0.000 0.894 399 L HN 0.235 nan 8.230 nan 0.000 0.432 400 L N -0.558 120.661 121.223 -0.006 0.000 2.079 400 L HA -0.270 4.072 4.340 0.005 0.000 0.210 400 L C 2.656 179.566 176.870 0.068 0.000 1.081 400 L CA 1.238 56.064 54.840 -0.024 0.000 0.752 400 L CB -0.484 41.425 42.059 -0.249 0.000 0.896 400 L HN 0.361 nan 8.230 nan 0.000 0.433 401 Q N 0.473 120.310 119.800 0.062 0.000 2.079 401 Q HA -0.179 4.163 4.340 0.005 0.000 0.200 401 Q C 2.147 178.243 176.000 0.161 0.000 0.974 401 Q CA 1.563 57.419 55.803 0.088 0.000 0.840 401 Q CB -0.011 28.767 28.738 0.066 0.000 0.898 401 Q HN 0.152 nan 8.270 nan 0.000 0.430 402 K N -0.076 120.465 120.400 0.233 0.000 2.103 402 K HA -0.131 4.192 4.320 0.005 0.000 0.207 402 K C 2.094 178.919 176.600 0.375 0.000 1.048 402 K CA 1.641 58.145 56.287 0.361 0.000 0.930 402 K CB -0.344 32.443 32.500 0.478 0.000 0.716 402 K HN 0.416 nan 8.250 nan 0.000 0.444 403 M N 0.067 119.882 119.600 0.359 0.000 2.108 403 M HA -0.186 4.297 4.480 0.005 0.000 0.261 403 M C 2.374 178.740 176.300 0.110 0.000 1.066 403 M CA 1.760 57.176 55.300 0.192 0.000 1.107 403 M CB -0.461 32.196 32.600 0.095 0.000 1.356 403 M HN 0.135 nan 8.290 nan 0.000 0.406 404 A N 0.419 123.306 122.820 0.111 0.000 1.902 404 A HA -0.184 4.138 4.320 0.005 0.000 0.217 404 A C 1.692 179.327 177.584 0.084 0.000 1.181 404 A CA 1.933 54.017 52.037 0.078 0.000 0.623 404 A CB -0.713 18.329 19.000 0.071 0.000 0.818 404 A HN 0.408 nan 8.150 nan 0.000 0.443 405 D N 0.107 120.584 120.400 0.129 0.000 2.149 405 D HA -0.129 4.514 4.640 0.005 0.000 0.198 405 D C 1.910 178.234 176.300 0.039 0.000 0.990 405 D CA 1.025 55.106 54.000 0.135 0.000 0.839 405 D CB -0.332 40.630 40.800 0.270 0.000 0.948 405 D HN 0.467 nan 8.370 nan 0.000 0.460 406 L N 0.184 121.410 121.223 0.005 0.000 2.056 406 L HA -0.127 4.216 4.340 0.005 0.000 0.207 406 L C 2.542 179.392 176.870 -0.032 0.000 1.078 406 L CA 0.729 55.489 54.840 -0.132 0.000 0.749 406 L CB -0.200 41.792 42.059 -0.111 0.000 0.901 406 L HN -0.061 nan 8.230 nan 0.000 0.433 407 R N 0.130 120.636 120.500 0.011 0.000 2.105 407 R HA -0.233 4.110 4.340 0.005 0.000 0.239 407 R C 2.219 178.546 176.300 0.044 0.000 1.135 407 R CA 1.603 57.723 56.100 0.034 0.000 0.967 407 R CB -0.254 30.067 30.300 0.035 0.000 0.861 407 R HN 0.222 nan 8.270 nan 0.000 0.442 408 Q N -0.459 119.362 119.800 0.035 0.000 2.096 408 Q HA 0.007 4.350 4.340 0.005 0.000 0.197 408 Q C 1.850 177.871 176.000 0.035 0.000 0.964 408 Q CA 1.283 57.109 55.803 0.038 0.000 0.838 408 Q CB -0.303 28.458 28.738 0.039 0.000 0.906 408 Q HN 0.375 nan 8.270 nan 0.000 0.444 409 L N -0.629 120.592 121.223 -0.004 0.000 2.046 409 L HA -0.126 4.217 4.340 0.005 0.000 0.208 409 L C 1.969 178.888 176.870 0.081 0.000 1.077 409 L CA 1.412 56.227 54.840 -0.042 0.000 0.747 409 L CB -0.466 41.448 42.059 -0.241 0.000 0.896 409 L HN 0.117 nan 8.230 nan 0.000 0.432 410 V N -1.146 118.858 119.914 0.150 0.000 2.427 410 V HA -0.259 3.863 4.120 0.005 0.000 0.248 410 V C 2.434 178.662 176.094 0.223 0.000 1.051 410 V CA 2.052 64.515 62.300 0.272 0.000 1.048 410 V CB -0.861 31.075 31.823 0.189 0.000 0.666 410 V HN 0.522 nan 8.190 nan 0.000 0.456 411 T N -0.004 114.632 114.554 0.137 0.000 2.674 411 T HA -0.205 4.148 4.350 0.005 0.000 0.265 411 T C 1.799 176.557 174.700 0.097 0.000 1.039 411 T CA 1.829 63.993 62.100 0.107 0.000 1.150 411 T CB -0.241 68.672 68.868 0.074 0.000 0.864 411 T HN 0.625 nan 8.240 nan 0.000 0.427 412 E N -0.150 120.103 120.200 0.089 0.000 2.110 412 E HA -0.186 4.167 4.350 0.005 0.000 0.193 412 E C 2.088 178.741 176.600 0.087 0.000 0.988 412 E CA 1.090 57.529 56.400 0.065 0.000 0.804 412 E CB -0.187 29.542 29.700 0.049 0.000 0.745 412 E HN 0.551 nan 8.360 nan 0.000 0.458 413 H N 0.935 120.037 119.070 0.054 0.000 2.293 413 H HA -0.042 4.516 4.556 0.004 0.000 0.300 413 H C 2.002 177.358 175.328 0.046 0.000 1.082 413 H CA 1.991 58.091 56.048 0.086 0.000 1.308 413 H CB -0.322 29.581 29.762 0.235 0.000 1.375 413 H HN 0.139 nan 8.280 nan 0.000 0.495 414 A N 0.655 123.503 122.820 0.046 0.000 1.917 414 A HA -0.286 4.037 4.320 0.005 0.000 0.219 414 A C 2.301 179.808 177.584 -0.128 0.000 1.182 414 A CA 2.072 54.088 52.037 -0.036 0.000 0.633 414 A CB -0.689 18.392 19.000 0.135 0.000 0.819 414 A HN 0.715 nan 8.150 nan 0.000 0.448 415 Q N -0.875 118.892 119.800 -0.056 0.000 2.002 415 Q HA -0.176 4.166 4.340 0.005 0.000 0.204 415 Q C 2.262 178.188 176.000 -0.122 0.000 0.988 415 Q CA 1.792 57.555 55.803 -0.065 0.000 0.843 415 Q CB -0.375 28.346 28.738 -0.028 0.000 0.908 415 Q HN 0.720 nan 8.270 nan 0.000 0.420 416 M N -0.229 119.292 119.600 -0.132 0.000 2.202 416 M HA -0.155 4.328 4.480 0.005 0.000 0.262 416 M C 2.166 178.323 176.300 -0.239 0.000 1.063 416 M CA 1.025 56.228 55.300 -0.162 0.000 1.097 416 M CB -0.220 32.312 32.600 -0.114 0.000 1.382 416 M HN 0.274 nan 8.290 nan 0.000 0.413 417 M N -0.115 119.276 119.600 -0.349 0.000 2.229 417 M HA -0.183 4.300 4.480 0.005 0.000 0.264 417 M C 2.177 178.298 176.300 -0.298 0.000 1.063 417 M CA 1.657 56.709 55.300 -0.414 0.000 1.114 417 M CB -0.949 31.144 32.600 -0.844 0.000 1.387 417 M HN 0.291 nan 8.290 nan 0.000 0.420 418 Q N 0.551 120.206 119.800 -0.241 0.000 2.079 418 Q HA -0.125 4.218 4.340 0.005 0.000 0.200 418 Q C 1.942 177.861 176.000 -0.134 0.000 0.974 418 Q CA 1.671 57.383 55.803 -0.152 0.000 0.840 418 Q CB -0.078 28.599 28.738 -0.102 0.000 0.898 418 Q HN 0.208 nan 8.270 nan 0.000 0.430 419 R N 0.183 120.592 120.500 -0.151 0.000 2.092 419 R HA 0.012 4.355 4.340 0.005 0.000 0.231 419 R C 2.334 178.517 176.300 -0.195 0.000 1.119 419 R CA 1.319 57.328 56.100 -0.153 0.000 0.970 419 R CB -0.815 29.391 30.300 -0.157 0.000 0.864 419 R HN 0.440 nan 8.270 nan 0.000 0.440 420 I N 0.794 121.212 120.570 -0.254 0.000 2.493 420 I HA -0.214 3.959 4.170 0.005 0.000 0.254 420 I C 2.476 178.465 176.117 -0.214 0.000 1.160 420 I CA 1.094 62.191 61.300 -0.338 0.000 1.445 420 I CB -0.189 37.535 38.000 -0.459 0.000 1.086 420 I HN 0.140 nan 8.210 nan 0.000 0.433 421 K N 1.089 121.406 120.400 -0.138 0.000 2.243 421 K HA -0.157 4.166 4.320 0.005 0.000 0.201 421 K C 2.099 178.668 176.600 -0.052 0.000 1.051 421 K CA 0.925 57.175 56.287 -0.062 0.000 0.970 421 K CB 0.269 32.746 32.500 -0.040 0.000 0.755 421 K HN -0.033 nan 8.250 nan 0.000 0.465 422 K N 0.063 120.418 120.400 -0.074 0.000 2.099 422 K HA -0.023 4.299 4.320 0.005 0.000 0.203 422 K C 1.914 178.476 176.600 -0.063 0.000 1.047 422 K CA 1.873 58.126 56.287 -0.057 0.000 0.963 422 K CB -0.131 32.334 32.500 -0.060 0.000 0.759 422 K HN 0.230 nan 8.250 nan 0.000 0.451 423 T N -1.338 113.159 114.554 -0.095 0.000 2.978 423 T HA 0.070 4.423 4.350 0.005 0.000 0.262 423 T C 0.412 175.056 174.700 -0.094 0.000 1.063 423 T CA 0.385 62.427 62.100 -0.097 0.000 1.140 423 T CB -0.070 68.722 68.868 -0.127 0.000 0.886 423 T HN -0.036 nan 8.240 nan 0.000 0.470 424 E N 2.325 122.453 120.200 -0.118 0.000 2.201 424 E HA 0.172 4.525 4.350 0.005 0.000 0.272 424 E C 1.204 177.789 176.600 -0.025 0.000 1.228 424 E CA -0.077 56.274 56.400 -0.082 0.000 1.305 424 E CB 0.301 29.922 29.700 -0.131 0.000 1.381 424 E HN 0.479 nan 8.360 nan 0.000 0.475 425 T N 0.440 114.988 114.554 -0.010 0.000 2.714 425 T HA -0.310 4.043 4.350 0.005 0.000 0.268 425 T C 1.573 176.300 174.700 0.047 0.000 1.036 425 T CA 2.132 64.241 62.100 0.015 0.000 1.148 425 T CB 0.229 69.104 68.868 0.012 0.000 0.856 425 T HN 0.200 nan 8.240 nan 0.000 0.462 426 E N 1.015 121.248 120.200 0.055 0.000 2.023 426 E HA -0.038 4.315 4.350 0.005 0.000 0.196 426 E C 1.144 177.837 176.600 0.156 0.000 1.003 426 E CA 1.546 58.002 56.400 0.093 0.000 0.809 426 E CB -0.624 29.129 29.700 0.089 0.000 0.755 426 E HN 0.818 nan 8.360 nan 0.000 0.449 427 T N -0.559 114.085 114.554 0.150 0.000 2.946 427 T HA 0.161 4.513 4.350 0.005 0.000 0.312 427 T C 0.443 175.356 174.700 0.356 0.000 1.066 427 T CA 0.016 62.276 62.100 0.267 0.000 1.138 427 T CB 0.928 69.829 68.868 0.055 0.000 1.014 427 T HN 0.183 nan 8.240 nan 0.000 0.544 428 S N 2.262 118.305 115.700 0.572 0.000 2.798 428 S HA 0.811 5.284 4.470 0.005 0.000 0.312 428 S C -1.045 173.835 174.600 0.467 0.000 1.122 428 S CA -1.118 57.306 58.200 0.374 0.000 0.949 428 S CB 1.453 64.773 63.200 0.200 0.000 1.235 428 S HN 0.811 nan 8.310 nan 0.000 0.552 429 L N 0.955 122.348 121.223 0.284 0.000 2.470 429 L HA 0.458 4.801 4.340 0.005 0.000 0.268 429 L C -0.747 176.239 176.870 0.194 0.000 0.964 429 L CA -0.384 54.626 54.840 0.283 0.000 0.839 429 L CB 1.527 43.750 42.059 0.274 0.000 1.276 429 L HN 1.040 nan 8.230 nan 0.000 0.403 430 H N 6.575 125.707 119.070 0.104 0.000 3.167 430 H HA 0.050 4.608 4.556 0.004 0.000 0.306 430 H C -1.490 173.875 175.328 0.062 0.000 0.965 430 H CA 0.170 56.251 56.048 0.055 0.000 1.408 430 H CB 1.020 30.806 29.762 0.039 0.000 1.406 430 H HN 0.487 nan 8.280 nan 0.000 0.576 431 P HA -0.282 nan 4.420 nan 0.000 0.218 431 P C 1.642 179.010 177.300 0.113 0.000 1.154 431 P CA 1.057 64.143 63.100 -0.023 0.000 0.872 431 P CB 0.244 31.865 31.700 -0.131 0.000 0.790 432 L N -1.089 120.315 121.223 0.303 0.000 2.083 432 L HA -0.106 4.237 4.340 0.005 0.000 0.209 432 L C 2.322 179.268 176.870 0.127 0.000 1.083 432 L CA 1.709 56.676 54.840 0.212 0.000 0.752 432 L CB -1.576 40.617 42.059 0.223 0.000 0.899 432 L HN -0.169 nan 8.230 nan 0.000 0.433 433 L N -0.986 120.353 121.223 0.192 0.000 2.217 433 L HA -0.087 4.255 4.340 0.005 0.000 0.211 433 L C 2.523 179.491 176.870 0.165 0.000 1.107 433 L CA 1.298 56.233 54.840 0.159 0.000 0.783 433 L CB -0.843 41.388 42.059 0.287 0.000 0.919 433 L HN 0.370 nan 8.230 nan 0.000 0.442 434 Q N -0.674 119.226 119.800 0.166 0.000 2.123 434 Q HA -0.157 4.185 4.340 0.005 0.000 0.199 434 Q C 1.928 177.969 176.000 0.067 0.000 0.966 434 Q CA 0.965 56.855 55.803 0.146 0.000 0.845 434 Q CB 0.056 28.860 28.738 0.110 0.000 0.907 434 Q HN 0.435 nan 8.270 nan 0.000 0.439 435 E N 0.496 120.712 120.200 0.026 0.000 2.209 435 E HA -0.164 4.189 4.350 0.005 0.000 0.196 435 E C 1.885 178.434 176.600 -0.085 0.000 0.993 435 E CA 0.880 57.270 56.400 -0.017 0.000 0.819 435 E CB -0.040 29.649 29.700 -0.018 0.000 0.745 435 E HN 0.468 nan 8.360 nan 0.000 0.477 436 I N -0.393 120.090 120.570 -0.146 0.000 2.206 436 I HA -0.210 3.963 4.170 0.005 0.000 0.239 436 I C 1.046 176.962 176.117 -0.336 0.000 1.078 436 I CA 0.680 61.786 61.300 -0.323 0.000 1.367 436 I CB -0.263 37.464 38.000 -0.455 0.000 1.078 436 I HN -0.010 nan 8.210 nan 0.000 0.413 437 Y N 1.848 122.103 120.300 -0.074 0.000 2.885 437 Y HA 0.017 4.570 4.550 0.005 0.000 0.380 437 Y C 1.787 177.665 175.900 -0.036 0.000 1.064 437 Y CA 0.332 58.392 58.100 -0.067 0.000 1.676 437 Y CB -0.753 37.682 38.460 -0.042 0.000 1.633 437 Y HN 0.140 nan 8.280 nan 0.000 0.473 438 K N 0.220 120.646 120.400 0.043 0.000 2.286 438 K HA 0.261 4.583 4.320 0.005 0.000 0.203 438 K C 0.494 177.121 176.600 0.044 0.000 1.078 438 K CA 1.203 57.516 56.287 0.043 0.000 0.957 438 K CB 0.673 33.183 32.500 0.016 0.000 1.018 438 K HN 0.330 nan 8.250 nan 0.000 0.484 439 D N 0.000 120.414 120.400 0.024 0.000 6.856 439 D HA 0.000 4.643 4.640 0.005 0.000 0.175 439 D CA 0.000 nan 54.000 nan 0.000 0.868 439 D CB 0.000 nan 40.800 nan 0.000 0.688 439 D HN 0.000 nan 8.370 nan 0.000 0.683