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 1iyi_1_B DATA FIRST_RESID 202 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P C 0.000 177.042 177.300 -0.430 0.000 1.155 202 P CA 0.000 62.910 63.100 -0.316 0.000 0.800 202 P CB 0.000 31.447 31.700 -0.422 0.000 0.726 203 N N -0.006 118.495 118.700 -0.332 0.000 2.419 203 N HA 0.434 5.174 4.740 0.000 0.000 0.264 203 N C -1.220 174.141 175.510 -0.248 0.000 1.031 203 N CA -0.093 52.827 53.050 -0.216 0.000 0.951 203 N CB 0.264 38.691 38.487 -0.101 0.000 1.101 203 N HN 0.303 nan 8.380 nan 0.000 0.488 204 Y N 0.740 121.054 120.300 0.023 0.000 2.341 204 Y HA 0.392 4.942 4.550 0.000 0.000 0.337 204 Y C 0.482 176.418 175.900 0.059 0.000 1.014 204 Y CA -0.758 57.374 58.100 0.053 0.000 1.111 204 Y CB 1.733 40.193 38.460 0.000 0.000 1.194 204 Y HN 0.216 nan 8.280 nan 0.000 0.462 205 K N 4.310 124.871 120.400 0.268 0.000 2.579 205 K HA 0.414 4.734 4.320 0.000 0.000 0.250 205 K C -2.076 174.677 176.600 0.255 0.000 0.952 205 K CA -0.827 55.584 56.287 0.206 0.000 0.857 205 K CB 1.086 33.650 32.500 0.106 0.000 1.123 205 K HN 0.649 nan 8.250 nan 0.000 0.433 206 L N 3.451 124.867 121.223 0.320 0.000 2.275 206 L HA 0.458 4.798 4.340 0.000 0.000 0.288 206 L C -1.006 176.038 176.870 0.291 0.000 1.046 206 L CA 0.498 55.520 54.840 0.303 0.000 0.805 206 L CB 1.714 43.989 42.059 0.360 0.000 1.193 206 L HN 0.568 nan 8.230 nan 0.000 0.426 207 T N 5.306 120.005 114.554 0.242 0.000 2.792 207 T HA 0.577 4.927 4.350 0.000 0.000 0.280 207 T C -1.507 173.287 174.700 0.157 0.000 0.990 207 T CA -0.143 62.094 62.100 0.227 0.000 0.960 207 T CB 0.756 69.775 68.868 0.252 0.000 0.939 207 T HN 0.552 nan 8.240 nan 0.000 0.439 208 Y N 1.844 122.062 120.300 -0.136 0.000 2.818 208 Y HA 0.537 5.087 4.550 0.000 0.000 0.341 208 Y C -1.565 174.135 175.900 -0.333 0.000 1.283 208 Y CA -2.083 55.841 58.100 -0.293 0.000 1.075 208 Y CB 0.781 39.179 38.460 -0.104 0.000 1.370 208 Y HN 0.602 nan 8.280 nan 0.000 0.448 209 F N 1.517 120.943 119.950 -0.874 0.000 2.426 209 F HA 0.169 4.696 4.527 0.000 0.000 0.309 209 F C 0.868 176.542 175.800 -0.209 0.000 1.246 209 F CA -0.131 57.533 58.000 -0.560 0.000 1.229 209 F CB 0.302 38.873 39.000 -0.714 0.000 1.255 209 F HN 0.471 nan 8.300 nan 0.000 0.558 210 N N 2.844 121.604 118.700 0.101 0.000 2.895 210 N HA 0.252 4.992 4.740 0.000 0.000 0.277 210 N C -1.270 174.304 175.510 0.107 0.000 1.185 210 N CA -0.039 53.070 53.050 0.098 0.000 1.106 210 N CB -0.430 38.090 38.487 0.056 0.000 1.422 210 N HN 0.588 nan 8.380 nan 0.000 0.521 211 M N -0.750 118.964 119.600 0.190 0.000 2.790 211 M HA 0.380 4.860 4.480 0.000 0.000 0.272 211 M C -0.212 176.258 176.300 0.283 0.000 1.168 211 M CA -0.943 54.467 55.300 0.182 0.000 0.829 211 M CB 1.569 34.241 32.600 0.120 0.000 1.675 211 M HN -0.129 nan 8.290 nan 0.000 0.505 212 R N 1.018 121.632 120.500 0.191 0.000 2.070 212 R HA 0.236 4.577 4.340 0.000 0.000 0.227 212 R C 1.390 177.761 176.300 0.118 0.000 1.147 212 R CA 1.875 58.075 56.100 0.166 0.000 0.924 212 R CB -0.953 29.405 30.300 0.098 0.000 0.827 212 R HN 1.033 nan 8.270 nan 0.000 0.431 213 G N 0.976 109.821 108.800 0.075 0.000 2.632 213 G HA2 -0.408 3.552 3.960 0.000 0.000 0.322 213 G HA3 -0.408 3.552 3.960 0.000 0.000 0.322 213 G C 0.534 175.349 174.900 -0.143 0.000 1.326 213 G CA 0.953 46.063 45.100 0.015 0.000 0.986 213 G HN 0.424 nan 8.290 nan 0.000 0.541 214 R N 0.775 121.124 120.500 -0.251 0.000 2.307 214 R HA 0.319 4.659 4.340 0.000 0.000 0.199 214 R C 2.696 178.708 176.300 -0.480 0.000 1.000 214 R CA 0.981 56.902 56.100 -0.298 0.000 1.023 214 R CB -0.158 30.045 30.300 -0.161 0.000 0.908 214 R HN 0.524 nan 8.270 nan 0.000 0.473 215 A N 0.443 122.772 122.820 -0.819 0.000 2.095 215 A HA -0.037 4.284 4.320 0.000 0.000 0.212 215 A C 1.792 179.242 177.584 -0.223 0.000 1.162 215 A CA 0.345 52.050 52.037 -0.552 0.000 0.753 215 A CB 0.114 18.733 19.000 -0.634 0.000 0.840 215 A HN 0.094 nan 8.150 nan 0.000 0.468 216 E N 0.307 120.422 120.200 -0.143 0.000 2.130 216 E HA -0.213 4.137 4.350 0.000 0.000 0.196 216 E C 1.582 178.104 176.600 -0.130 0.000 0.998 216 E CA 1.403 57.785 56.400 -0.030 0.000 0.806 216 E CB -0.360 29.319 29.700 -0.035 0.000 0.738 216 E HN 0.514 nan 8.360 nan 0.000 0.459 217 I N 0.201 120.699 120.570 -0.120 0.000 2.208 217 I HA -0.219 3.951 4.170 0.000 0.000 0.245 217 I C 1.918 177.967 176.117 -0.113 0.000 1.097 217 I CA 1.298 62.567 61.300 -0.052 0.000 1.363 217 I CB -0.217 37.865 38.000 0.136 0.000 1.051 217 I HN 0.203 nan 8.210 nan 0.000 0.413 218 I N 0.130 120.568 120.570 -0.221 0.000 2.252 218 I HA -0.277 3.893 4.170 0.000 0.000 0.245 218 I C 2.570 178.414 176.117 -0.455 0.000 1.102 218 I CA 1.207 62.258 61.300 -0.415 0.000 1.385 218 I CB -0.486 37.286 38.000 -0.381 0.000 1.064 218 I HN 0.163 nan 8.210 nan 0.000 0.414 219 R N -0.394 119.949 120.500 -0.263 0.000 2.096 219 R HA -0.180 4.160 4.340 0.000 0.000 0.235 219 R C 2.317 178.379 176.300 -0.396 0.000 1.127 219 R CA 1.390 57.281 56.100 -0.349 0.000 0.968 219 R CB -0.458 29.683 30.300 -0.265 0.000 0.861 219 R HN 0.295 nan 8.270 nan 0.000 0.440 220 Y N 1.030 121.091 120.300 -0.399 0.000 2.200 220 Y HA -0.105 4.445 4.550 0.000 0.000 0.290 220 Y C 2.194 177.981 175.900 -0.187 0.000 1.137 220 Y CA 0.621 58.508 58.100 -0.354 0.000 1.163 220 Y CB -0.373 37.877 38.460 -0.349 0.000 0.988 220 Y HN -0.041 nan 8.280 nan 0.000 0.518 221 I N -1.444 119.148 120.570 0.036 0.000 2.179 221 I HA -0.356 3.814 4.170 0.000 0.000 0.242 221 I C 2.121 178.187 176.117 -0.085 0.000 1.088 221 I CA 1.516 62.814 61.300 -0.003 0.000 1.357 221 I CB -0.597 37.219 38.000 -0.307 0.000 1.051 221 I HN 0.095 nan 8.210 nan 0.000 0.409 222 F N 0.743 120.535 119.950 -0.263 0.000 2.134 222 F HA -0.272 4.255 4.527 0.000 0.000 0.299 222 F C 2.677 178.394 175.800 -0.139 0.000 1.097 222 F CA 0.965 58.779 58.000 -0.310 0.000 1.264 222 F CB -0.371 38.227 39.000 -0.671 0.000 1.001 222 F HN 0.044 nan 8.300 nan 0.000 0.479 223 A N -0.633 122.202 122.820 0.024 0.000 1.877 223 A HA -0.286 4.034 4.320 0.000 0.000 0.216 223 A C 1.922 179.553 177.584 0.079 0.000 1.186 223 A CA 1.631 53.678 52.037 0.017 0.000 0.620 223 A CB -1.416 17.519 19.000 -0.108 0.000 0.822 223 A HN 0.534 nan 8.150 nan 0.000 0.443 224 Y N 0.393 120.698 120.300 0.008 0.000 2.224 224 Y HA -0.063 4.488 4.550 0.000 0.000 0.289 224 Y C 1.722 177.665 175.900 0.071 0.000 1.146 224 Y CA 1.747 59.897 58.100 0.084 0.000 1.182 224 Y CB -0.121 38.498 38.460 0.265 0.000 0.983 224 Y HN 0.197 nan 8.280 nan 0.000 0.524 225 L N 0.165 121.457 121.223 0.116 0.000 2.599 225 L HA 0.008 4.348 4.340 0.000 0.000 0.230 225 L C 0.357 177.228 176.870 0.002 0.000 1.141 225 L CA 0.872 55.728 54.840 0.026 0.000 0.877 225 L CB -0.451 41.654 42.059 0.076 0.000 1.009 225 L HN 0.169 nan 8.230 nan 0.000 0.447 226 D N 1.300 121.709 120.400 0.015 0.000 2.705 226 D HA -0.219 4.421 4.640 0.000 0.000 0.240 226 D C -0.425 175.911 176.300 0.060 0.000 1.137 226 D CA 0.588 54.603 54.000 0.025 0.000 0.677 226 D CB -1.012 39.779 40.800 -0.015 0.000 1.049 226 D HN 0.250 nan 8.370 nan 0.000 0.427 227 I N 1.346 121.980 120.570 0.106 0.000 2.378 227 I HA 0.195 4.365 4.170 0.000 0.000 0.291 227 I C 0.687 176.842 176.117 0.062 0.000 0.992 227 I CA -1.044 60.324 61.300 0.113 0.000 1.154 227 I CB 1.578 39.698 38.000 0.200 0.000 1.315 227 I HN -0.076 nan 8.210 nan 0.000 0.448 228 Q N 5.987 125.817 119.800 0.051 0.000 2.340 228 Q HA 0.345 4.685 4.340 0.000 0.000 0.249 228 Q C -1.054 174.943 176.000 -0.006 0.000 0.957 228 Q CA 0.069 55.880 55.803 0.014 0.000 0.882 228 Q CB 1.505 30.246 28.738 0.004 0.000 1.235 228 Q HN 0.628 nan 8.270 nan 0.000 0.439 229 Y N -2.746 117.375 120.300 -0.299 0.000 2.677 229 Y HA 0.398 4.949 4.550 0.000 0.000 0.334 229 Y C -0.981 174.819 175.900 -0.167 0.000 1.196 229 Y CA -1.228 56.669 58.100 -0.338 0.000 1.059 229 Y CB 1.248 39.145 38.460 -0.938 0.000 1.315 229 Y HN 0.520 nan 8.280 nan 0.000 0.455 230 E N 1.800 121.942 120.200 -0.096 0.000 2.130 230 E HA 0.104 4.454 4.350 0.000 0.000 0.284 230 E C -1.275 175.303 176.600 -0.037 0.000 1.018 230 E CA -0.533 55.798 56.400 -0.114 0.000 0.817 230 E CB 0.638 30.339 29.700 0.002 0.000 1.078 230 E HN 0.645 nan 8.360 nan 0.000 0.396 231 D N 3.844 124.124 120.400 -0.199 0.000 2.522 231 D HA 0.023 4.663 4.640 0.000 0.000 0.218 231 D C -0.913 175.489 176.300 0.170 0.000 1.149 231 D CA -0.365 53.666 54.000 0.052 0.000 0.981 231 D CB -0.232 40.547 40.800 -0.035 0.000 1.041 231 D HN 0.416 nan 8.370 nan 0.000 0.518 232 H N 2.926 122.063 119.070 0.111 0.000 3.015 232 H HA 0.283 4.839 4.556 0.000 0.000 0.268 232 H C -0.333 175.060 175.328 0.109 0.000 1.113 232 H CA -0.100 56.004 56.048 0.093 0.000 1.479 232 H CB 0.062 29.876 29.762 0.086 0.000 1.493 232 H HN 0.133 nan 8.280 nan 0.000 0.486 233 R N 6.017 126.411 120.500 -0.177 0.000 2.229 233 R HA 0.313 4.653 4.340 0.000 0.000 0.332 233 R C -0.102 176.016 176.300 -0.303 0.000 0.989 233 R CA -0.766 55.242 56.100 -0.153 0.000 0.842 233 R CB 1.006 31.312 30.300 0.010 0.000 1.119 233 R HN 0.665 nan 8.270 nan 0.000 0.456 234 I N -1.293 119.103 120.570 -0.290 0.000 2.488 234 I HA 0.425 4.595 4.170 0.000 0.000 0.299 234 I C 0.013 176.141 176.117 0.018 0.000 0.984 234 I CA -0.947 60.245 61.300 -0.179 0.000 1.250 234 I CB 1.468 39.381 38.000 -0.145 0.000 1.389 234 I HN 0.273 nan 8.210 nan 0.000 0.488 235 E N 3.289 123.526 120.200 0.063 0.000 2.349 235 E HA 0.045 4.395 4.350 0.000 0.000 0.265 235 E C 0.408 177.121 176.600 0.189 0.000 1.064 235 E CA -0.265 56.197 56.400 0.103 0.000 0.886 235 E CB 1.356 31.098 29.700 0.070 0.000 1.036 235 E HN 0.708 nan 8.360 nan 0.000 0.413 236 Q N 2.451 122.346 119.800 0.159 0.000 2.133 236 Q HA -0.229 4.111 4.340 0.000 0.000 0.208 236 Q C 1.736 177.883 176.000 0.243 0.000 0.991 236 Q CA 2.462 58.379 55.803 0.191 0.000 0.867 236 Q CB -0.367 28.385 28.738 0.024 0.000 0.911 236 Q HN 0.672 nan 8.270 nan 0.000 0.417 237 A N 0.221 123.134 122.820 0.156 0.000 1.940 237 A HA -0.181 4.139 4.320 0.000 0.000 0.219 237 A C 1.629 179.306 177.584 0.156 0.000 1.176 237 A CA 1.797 53.914 52.037 0.133 0.000 0.631 237 A CB -0.533 18.518 19.000 0.086 0.000 0.814 237 A HN 0.446 nan 8.150 nan 0.000 0.446 238 D N -1.764 118.744 120.400 0.180 0.000 2.349 238 D HA -0.077 4.563 4.640 0.000 0.000 0.224 238 D C 1.424 177.880 176.300 0.260 0.000 1.029 238 D CA 0.040 54.145 54.000 0.176 0.000 0.879 238 D CB -0.247 40.643 40.800 0.149 0.000 0.906 238 D HN 0.820 nan 8.370 nan 0.000 0.528 239 W N 1.925 123.279 121.300 0.089 0.000 2.379 239 W HA -0.089 4.571 4.660 0.000 0.000 0.307 239 W C -1.220 175.338 176.519 0.066 0.000 1.200 239 W CA 0.420 57.818 57.345 0.087 0.000 1.297 239 W CB -0.772 28.829 29.460 0.234 0.000 1.140 239 W HN -0.023 nan 8.180 nan 0.000 0.507 240 P HA -0.249 nan 4.420 nan 0.000 0.216 240 P C 0.964 178.095 177.300 -0.282 0.000 1.157 240 P CA 2.633 65.552 63.100 -0.301 0.000 0.880 240 P CB -0.364 31.276 31.700 -0.099 0.000 0.791 241 E N -1.340 118.781 120.200 -0.132 0.000 2.208 241 E HA -0.085 4.265 4.350 0.000 0.000 0.193 241 E C 1.970 178.503 176.600 -0.112 0.000 0.988 241 E CA 0.621 56.962 56.400 -0.098 0.000 0.828 241 E CB -0.356 29.327 29.700 -0.028 0.000 0.763 241 E HN 0.290 nan 8.360 nan 0.000 0.478 242 I N 0.921 121.423 120.570 -0.113 0.000 2.400 242 I HA -0.194 3.976 4.170 0.000 0.000 0.248 242 I C 2.508 178.479 176.117 -0.243 0.000 1.109 242 I CA 0.686 61.952 61.300 -0.055 0.000 1.425 242 I CB -0.122 37.981 38.000 0.173 0.000 1.094 242 I HN -0.016 nan 8.210 nan 0.000 0.425 243 K N 1.309 121.266 120.400 -0.739 0.000 2.127 243 K HA -0.239 4.081 4.320 0.000 0.000 0.208 243 K C 2.112 178.474 176.600 -0.396 0.000 1.047 243 K CA 2.111 57.836 56.287 -0.936 0.000 0.927 243 K CB -0.093 31.484 32.500 -1.538 0.000 0.716 243 K HN 0.384 nan 8.250 nan 0.000 0.450 244 S N -0.649 114.867 115.700 -0.307 0.000 2.555 244 S HA -0.075 4.395 4.470 0.000 0.000 0.230 244 S C 1.617 176.139 174.600 -0.130 0.000 0.978 244 S CA 1.165 59.254 58.200 -0.185 0.000 0.934 244 S CB -0.225 62.885 63.200 -0.151 0.000 0.766 244 S HN 0.507 nan 8.310 nan 0.000 0.533 245 T N -1.364 113.121 114.554 -0.115 0.000 3.040 245 T HA 0.405 4.755 4.350 0.000 0.000 0.250 245 T C 0.179 174.845 174.700 -0.058 0.000 1.058 245 T CA -0.462 61.595 62.100 -0.071 0.000 0.988 245 T CB -0.230 68.614 68.868 -0.040 0.000 0.993 245 T HN 0.143 nan 8.240 nan 0.000 0.519 246 L N 2.501 123.687 121.223 -0.061 0.000 2.307 246 L HA 0.472 4.812 4.340 0.000 0.000 0.282 246 L C -1.345 175.457 176.870 -0.114 0.000 1.051 246 L CA -2.498 52.322 54.840 -0.033 0.000 0.804 246 L CB 1.334 43.428 42.059 0.059 0.000 1.197 246 L HN -0.117 nan 8.230 nan 0.000 0.431 247 P HA -0.168 nan 4.420 nan 0.000 0.216 247 P C 0.651 177.520 177.300 -0.718 0.000 1.154 247 P CA 1.800 64.646 63.100 -0.424 0.000 0.865 247 P CB 0.104 31.582 31.700 -0.370 0.000 0.789 248 F N -3.396 116.467 119.950 -0.145 0.000 2.688 248 F HA 0.401 4.928 4.527 0.000 0.000 0.310 248 F C 1.447 177.252 175.800 0.009 0.000 1.098 248 F CA 0.092 58.038 58.000 -0.089 0.000 1.228 248 F CB -0.079 38.825 39.000 -0.161 0.000 1.042 248 F HN -0.125 nan 8.300 nan 0.000 0.557 249 G N 1.447 110.315 108.800 0.114 0.000 2.283 249 G HA2 -0.268 3.693 3.960 0.000 0.000 0.280 249 G HA3 -0.268 3.693 3.960 0.000 0.000 0.280 249 G C 0.005 175.139 174.900 0.389 0.000 1.029 249 G CA 0.260 45.451 45.100 0.151 0.000 0.840 249 G HN 0.162 nan 8.290 nan 0.000 0.505 250 K N -0.554 120.099 120.400 0.422 0.000 2.482 250 K HA 0.761 5.081 4.320 0.000 0.000 0.257 250 K C 0.407 177.195 176.600 0.314 0.000 0.969 250 K CA -0.804 55.738 56.287 0.424 0.000 0.842 250 K CB 2.256 34.937 32.500 0.302 0.000 1.359 250 K HN 0.494 nan 8.250 nan 0.000 0.441 251 I N -1.455 119.179 120.570 0.108 0.000 3.002 251 I HA 0.590 4.760 4.170 0.000 0.000 0.310 251 I C -2.378 173.858 176.117 0.199 0.000 1.087 251 I CA -2.560 58.775 61.300 0.059 0.000 1.017 251 I CB 2.037 39.865 38.000 -0.287 0.000 1.226 251 I HN 0.288 nan 8.210 nan 0.000 0.443 252 P HA 0.356 nan 4.420 nan 0.000 0.272 252 P C -0.926 176.445 177.300 0.118 0.000 1.230 252 P CA -0.019 63.158 63.100 0.128 0.000 0.788 252 P CB 1.329 32.980 31.700 -0.081 0.000 0.949 253 I N -1.765 118.885 120.570 0.134 0.000 2.828 253 I HA 0.662 4.832 4.170 0.000 0.000 0.302 253 I C -1.434 174.766 176.117 0.138 0.000 1.101 253 I CA -1.579 59.812 61.300 0.152 0.000 1.031 253 I CB 2.291 40.397 38.000 0.177 0.000 1.231 253 I HN 0.113 nan 8.210 nan 0.000 0.427 254 L N 3.273 124.574 121.223 0.130 0.000 2.404 254 L HA 0.518 4.858 4.340 0.000 0.000 0.272 254 L C -0.808 176.158 176.870 0.159 0.000 0.980 254 L CA 0.107 55.045 54.840 0.163 0.000 0.836 254 L CB 1.773 43.924 42.059 0.154 0.000 1.238 254 L HN 0.671 nan 8.230 nan 0.000 0.408 255 E N 3.998 124.299 120.200 0.168 0.000 2.229 255 E HA 0.505 4.855 4.350 0.000 0.000 0.283 255 E C -1.138 175.546 176.600 0.141 0.000 1.030 255 E CA -0.530 55.943 56.400 0.121 0.000 0.836 255 E CB 1.901 31.655 29.700 0.089 0.000 1.068 255 E HN 0.410 nan 8.360 nan 0.000 0.401 256 V N 3.751 123.714 119.914 0.081 0.000 2.409 256 V HA 0.075 4.195 4.120 0.000 0.000 0.290 256 V C -0.516 175.555 176.094 -0.039 0.000 1.017 256 V CA -0.850 61.464 62.300 0.022 0.000 0.841 256 V CB 1.353 33.229 31.823 0.089 0.000 1.003 256 V HN 0.743 nan 8.190 nan 0.000 0.426 257 D N 4.518 124.866 120.400 -0.086 0.000 2.697 257 D HA -0.187 4.453 4.640 0.000 0.000 0.235 257 D C 1.381 177.662 176.300 -0.032 0.000 1.167 257 D CA 2.002 55.962 54.000 -0.066 0.000 0.656 257 D CB -0.995 39.763 40.800 -0.070 0.000 1.025 257 D HN 1.396 nan 8.370 nan 0.000 0.419 258 G N -1.649 107.140 108.800 -0.018 0.000 2.225 258 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 258 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 258 G C 0.334 175.235 174.900 0.001 0.000 0.988 258 G CA 0.361 45.456 45.100 -0.008 0.000 0.625 258 G HN 0.501 nan 8.290 nan 0.000 0.527 259 L N 1.650 122.874 121.223 0.002 0.000 2.307 259 L HA 0.561 4.902 4.340 0.000 0.000 0.284 259 L C 0.173 177.057 176.870 0.022 0.000 1.023 259 L CA -0.722 54.122 54.840 0.006 0.000 0.810 259 L CB 1.898 43.952 42.059 -0.008 0.000 1.231 259 L HN 0.051 nan 8.230 nan 0.000 0.423 260 T N 4.417 118.994 114.554 0.038 0.000 2.771 260 T HA 0.556 4.906 4.350 0.000 0.000 0.291 260 T C -0.019 174.732 174.700 0.086 0.000 0.954 260 T CA -0.327 61.814 62.100 0.068 0.000 1.045 260 T CB 0.826 69.742 68.868 0.080 0.000 0.917 260 T HN 0.272 nan 8.240 nan 0.000 0.484 261 L N 4.566 125.837 121.223 0.081 0.000 2.330 261 L HA 0.649 4.989 4.340 0.000 0.000 0.271 261 L C 0.375 177.337 176.870 0.152 0.000 1.013 261 L CA -1.160 53.717 54.840 0.060 0.000 0.816 261 L CB 1.405 43.418 42.059 -0.077 0.000 1.287 261 L HN 0.765 nan 8.230 nan 0.000 0.435 262 H N 1.176 120.255 119.070 0.015 0.000 2.906 262 H HA 0.486 5.042 4.556 0.000 0.000 0.337 262 H C -1.402 173.919 175.328 -0.011 0.000 1.257 262 H CA -0.880 55.189 56.048 0.036 0.000 1.192 262 H CB 1.788 31.613 29.762 0.104 0.000 1.912 262 H HN 0.508 nan 8.280 nan 0.000 0.573 263 Q N 0.621 120.402 119.800 -0.032 0.000 2.418 263 Q HA -0.142 4.198 4.340 0.000 0.000 0.290 263 Q C 1.202 177.135 176.000 -0.112 0.000 1.266 263 Q CA 0.804 56.543 55.803 -0.106 0.000 0.732 263 Q CB -1.027 27.551 28.738 -0.267 0.000 0.850 263 Q HN 1.042 nan 8.270 nan 0.000 0.314 264 S N 1.727 117.381 115.700 -0.077 0.000 2.380 264 S HA -0.215 4.255 4.470 0.000 0.000 0.229 264 S C 1.661 176.169 174.600 -0.154 0.000 1.043 264 S CA 1.798 59.927 58.200 -0.119 0.000 1.038 264 S CB -0.125 63.009 63.200 -0.109 0.000 0.872 264 S HN 0.628 nan 8.310 nan 0.000 0.456 265 L N 1.081 122.233 121.223 -0.118 0.000 2.179 265 L HA 0.109 4.449 4.340 0.000 0.000 0.208 265 L C 3.197 179.984 176.870 -0.138 0.000 1.096 265 L CA 0.907 55.690 54.840 -0.095 0.000 0.779 265 L CB -0.915 41.134 42.059 -0.016 0.000 0.922 265 L HN 0.483 nan 8.230 nan 0.000 0.443 266 A N 0.661 123.396 122.820 -0.142 0.000 1.898 266 A HA -0.139 4.181 4.320 0.000 0.000 0.216 266 A C 2.212 179.694 177.584 -0.170 0.000 1.181 266 A CA 1.302 53.249 52.037 -0.150 0.000 0.620 266 A CB -0.518 18.365 19.000 -0.195 0.000 0.819 266 A HN 0.309 nan 8.150 nan 0.000 0.442 267 I N -0.246 120.211 120.570 -0.188 0.000 2.252 267 I HA -0.264 3.907 4.170 0.000 0.000 0.245 267 I C 2.989 178.940 176.117 -0.277 0.000 1.102 267 I CA 0.987 62.188 61.300 -0.164 0.000 1.385 267 I CB -0.365 37.542 38.000 -0.155 0.000 1.064 267 I HN 0.354 nan 8.210 nan 0.000 0.414 268 A N 0.819 123.374 122.820 -0.441 0.000 1.883 268 A HA -0.277 4.043 4.320 0.000 0.000 0.217 268 A C 2.438 179.412 177.584 -1.017 0.000 1.186 268 A CA 2.028 53.605 52.037 -0.767 0.000 0.624 268 A CB -0.703 17.759 19.000 -0.898 0.000 0.822 268 A HN 0.359 nan 8.150 nan 0.000 0.444 269 R N -2.067 117.930 120.500 -0.838 0.000 2.081 269 R HA -0.190 4.150 4.340 0.000 0.000 0.235 269 R C 2.103 178.197 176.300 -0.344 0.000 1.131 269 R CA 1.869 57.619 56.100 -0.584 0.000 0.960 269 R CB -0.533 29.663 30.300 -0.174 0.000 0.856 269 R HN 0.624 nan 8.270 nan 0.000 0.436 270 Y N 1.202 121.302 120.300 -0.335 0.000 2.128 270 Y HA -0.211 4.340 4.550 0.000 0.000 0.284 270 Y C 1.727 177.480 175.900 -0.245 0.000 1.154 270 Y CA 1.828 59.793 58.100 -0.225 0.000 1.149 270 Y CB -0.352 38.006 38.460 -0.170 0.000 0.976 270 Y HN 0.051 nan 8.280 nan 0.000 0.505 271 L N -0.231 120.703 121.223 -0.483 0.000 2.275 271 L HA -0.135 4.205 4.340 0.000 0.000 0.215 271 L C 2.215 178.792 176.870 -0.489 0.000 1.119 271 L CA 1.659 56.153 54.840 -0.576 0.000 0.790 271 L CB -0.788 40.892 42.059 -0.631 0.000 0.919 271 L HN 0.415 nan 8.230 nan 0.000 0.443 272 T N -4.481 109.771 114.554 -0.503 0.000 3.081 272 T HA 0.042 4.392 4.350 0.000 0.000 0.250 272 T C 0.829 175.375 174.700 -0.256 0.000 1.100 272 T CA -0.341 61.524 62.100 -0.391 0.000 1.038 272 T CB 0.007 68.548 68.868 -0.546 0.000 0.962 272 T HN -0.140 nan 8.240 nan 0.000 0.516 273 K N 2.885 123.124 120.400 -0.269 0.000 2.472 273 K HA 0.131 4.452 4.320 0.000 0.000 0.280 273 K C 0.510 177.024 176.600 -0.143 0.000 1.028 273 K CA 0.348 56.531 56.287 -0.174 0.000 1.045 273 K CB -0.233 32.158 32.500 -0.181 0.000 0.902 273 K HN 0.195 nan 8.250 nan 0.000 0.478 274 N N 0.384 119.031 118.700 -0.087 0.000 2.850 274 N HA -0.190 4.551 4.740 0.000 0.000 0.249 274 N C -0.515 174.961 175.510 -0.056 0.000 1.060 274 N CA 1.562 54.574 53.050 -0.063 0.000 0.825 274 N CB -1.671 36.777 38.487 -0.064 0.000 1.132 274 N HN 0.797 nan 8.380 nan 0.000 0.564 275 T N -2.902 111.614 114.554 -0.062 0.000 2.940 275 T HA 0.467 4.817 4.350 0.000 0.000 0.288 275 T C 0.841 175.529 174.700 -0.021 0.000 1.045 275 T CA -0.246 61.834 62.100 -0.035 0.000 1.018 275 T CB 1.922 70.767 68.868 -0.039 0.000 1.151 275 T HN 0.001 nan 8.240 nan 0.000 0.529 276 D N 0.141 120.548 120.400 0.012 0.000 2.378 276 D HA -0.007 4.633 4.640 0.000 0.000 0.227 276 D C 1.377 177.634 176.300 -0.073 0.000 1.012 276 D CA 0.260 54.256 54.000 -0.007 0.000 0.905 276 D CB -0.341 40.477 40.800 0.031 0.000 0.895 276 D HN 0.515 nan 8.370 nan 0.000 0.532 277 L N -0.329 120.840 121.223 -0.090 0.000 2.513 277 L HA 0.268 4.608 4.340 0.000 0.000 0.222 277 L C 2.417 179.288 176.870 0.001 0.000 1.096 277 L CA 0.428 55.159 54.840 -0.181 0.000 0.857 277 L CB -0.009 41.891 42.059 -0.265 0.000 1.026 277 L HN 0.041 nan 8.230 nan 0.000 0.469 278 A N 0.279 123.111 122.820 0.020 0.000 1.930 278 A HA 0.316 4.636 4.320 0.000 0.000 0.217 278 A C 1.182 178.811 177.584 0.074 0.000 1.175 278 A CA 1.254 53.357 52.037 0.110 0.000 0.627 278 A CB -0.283 18.732 19.000 0.025 0.000 0.815 278 A HN 0.415 nan 8.150 nan 0.000 0.443 279 G N -1.962 106.839 108.800 0.002 0.000 2.351 279 G HA2 0.097 4.057 3.960 0.000 0.000 0.472 279 G HA3 0.097 4.057 3.960 0.000 0.000 0.472 279 G C -0.342 174.551 174.900 -0.011 0.000 1.570 279 G CA -0.097 44.995 45.100 -0.012 0.000 0.921 279 G HN 0.064 nan 8.290 nan 0.000 0.674 280 N N -0.587 118.107 118.700 -0.011 0.000 2.446 280 N HA 0.063 4.803 4.740 0.000 0.000 0.179 280 N C 1.257 176.768 175.510 0.001 0.000 1.054 280 N CA 1.512 54.559 53.050 -0.006 0.000 0.905 280 N CB 0.518 39.002 38.487 -0.005 0.000 0.973 280 N HN 1.128 nan 8.380 nan 0.000 0.448 281 T N -3.090 111.468 114.554 0.006 0.000 2.841 281 T HA 0.313 4.663 4.350 0.000 0.000 0.296 281 T C 0.771 175.469 174.700 -0.004 0.000 1.166 281 T CA -0.733 61.370 62.100 0.005 0.000 1.007 281 T CB 2.248 71.124 68.868 0.014 0.000 1.253 281 T HN -0.274 nan 8.240 nan 0.000 0.511 282 E N 0.607 120.800 120.200 -0.012 0.000 2.038 282 E HA -0.121 4.229 4.350 0.000 0.000 0.195 282 E C 1.983 178.550 176.600 -0.056 0.000 1.000 282 E CA 1.528 57.912 56.400 -0.027 0.000 0.803 282 E CB -0.321 29.364 29.700 -0.026 0.000 0.750 282 E HN 0.679 nan 8.360 nan 0.000 0.448 283 M N 0.526 120.089 119.600 -0.062 0.000 2.175 283 M HA -0.132 4.349 4.480 0.000 0.000 0.264 283 M C 2.049 178.238 176.300 -0.185 0.000 1.063 283 M CA 1.248 56.458 55.300 -0.151 0.000 1.119 283 M CB -0.205 32.344 32.600 -0.085 0.000 1.377 283 M HN 0.061 nan 8.290 nan 0.000 0.415 284 E N -0.011 120.199 120.200 0.017 0.000 2.150 284 E HA -0.206 4.144 4.350 0.000 0.000 0.193 284 E C 1.952 178.570 176.600 0.030 0.000 0.985 284 E CA 0.904 57.379 56.400 0.124 0.000 0.814 284 E CB -0.123 29.636 29.700 0.097 0.000 0.752 284 E HN 0.617 nan 8.360 nan 0.000 0.466 285 Q N -0.038 119.751 119.800 -0.018 0.000 2.167 285 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 285 Q C 2.325 178.294 176.000 -0.052 0.000 0.970 285 Q CA 0.966 56.759 55.803 -0.016 0.000 0.855 285 Q CB -0.160 28.577 28.738 -0.001 0.000 0.911 285 Q HN 0.300 nan 8.270 nan 0.000 0.438 286 C N 0.244 119.471 119.300 -0.122 0.000 2.466 286 C HA -0.118 4.342 4.460 0.000 0.000 0.278 286 C C 2.450 177.343 174.990 -0.162 0.000 1.288 286 C CA 0.543 59.459 59.018 -0.169 0.000 1.722 286 C CB -0.813 26.772 27.740 -0.257 0.000 2.017 286 C HN 0.533 nan 8.230 nan 0.000 0.488 287 H N -0.099 118.953 119.070 -0.031 0.000 2.387 287 H HA -0.050 4.506 4.556 0.000 0.000 0.299 287 H C 2.379 177.649 175.328 -0.098 0.000 1.090 287 H CA 1.863 57.895 56.048 -0.026 0.000 1.332 287 H CB -0.700 29.094 29.762 0.054 0.000 1.386 287 H HN 0.401 nan 8.280 nan 0.000 0.516 288 V N 1.373 121.270 119.914 -0.027 0.000 2.261 288 V HA -0.226 3.894 4.120 0.000 0.000 0.246 288 V C 2.105 177.991 176.094 -0.348 0.000 1.047 288 V CA 2.024 64.185 62.300 -0.231 0.000 1.015 288 V CB -0.318 31.334 31.823 -0.285 0.000 0.642 288 V HN 0.324 nan 8.190 nan 0.000 0.446 289 D N 0.279 120.545 120.400 -0.224 0.000 2.123 289 D HA -0.151 4.489 4.640 0.000 0.000 0.196 289 D C 2.206 178.406 176.300 -0.166 0.000 0.992 289 D CA 1.741 55.630 54.000 -0.185 0.000 0.833 289 D CB -0.377 40.387 40.800 -0.060 0.000 0.954 289 D HN 0.441 nan 8.370 nan 0.000 0.455 290 A N 0.947 123.696 122.820 -0.119 0.000 1.902 290 A HA -0.148 4.172 4.320 0.000 0.000 0.217 290 A C 2.210 179.716 177.584 -0.131 0.000 1.181 290 A CA 0.871 52.851 52.037 -0.095 0.000 0.623 290 A CB -0.479 18.491 19.000 -0.051 0.000 0.818 290 A HN 0.124 nan 8.150 nan 0.000 0.443 291 I N -0.067 120.399 120.570 -0.173 0.000 2.226 291 I HA -0.168 4.003 4.170 0.000 0.000 0.245 291 I C 2.540 178.590 176.117 -0.112 0.000 1.100 291 I CA 1.124 62.308 61.300 -0.193 0.000 1.374 291 I CB -1.277 36.602 38.000 -0.202 0.000 1.057 291 I HN 0.135 nan 8.210 nan 0.000 0.413 292 V N 1.073 120.867 119.914 -0.200 0.000 2.287 292 V HA -0.281 3.839 4.120 0.000 0.000 0.248 292 V C 2.174 178.244 176.094 -0.041 0.000 1.053 292 V CA 1.979 64.165 62.300 -0.190 0.000 1.027 292 V CB -0.649 30.803 31.823 -0.619 0.000 0.646 292 V HN 0.307 nan 8.190 nan 0.000 0.447 293 D N -0.396 119.963 120.400 -0.068 0.000 2.144 293 D HA -0.115 4.525 4.640 0.000 0.000 0.200 293 D C 2.309 178.643 176.300 0.056 0.000 0.978 293 D CA 1.585 55.587 54.000 0.002 0.000 0.833 293 D CB -0.320 40.469 40.800 -0.018 0.000 0.961 293 D HN 0.378 nan 8.370 nan 0.000 0.470 294 T N 0.691 115.260 114.554 0.025 0.000 2.746 294 T HA -0.065 4.285 4.350 0.000 0.000 0.267 294 T C 2.152 176.931 174.700 0.132 0.000 1.039 294 T CA 0.590 62.714 62.100 0.040 0.000 1.142 294 T CB -0.189 68.651 68.868 -0.046 0.000 0.866 294 T HN 0.128 nan 8.240 nan 0.000 0.444 295 L N 0.653 121.982 121.223 0.176 0.000 2.056 295 L HA -0.084 4.256 4.340 0.000 0.000 0.207 295 L C 2.552 179.624 176.870 0.337 0.000 1.078 295 L CA 1.320 56.327 54.840 0.277 0.000 0.749 295 L CB -0.502 41.748 42.059 0.318 0.000 0.901 295 L HN 0.209 nan 8.230 nan 0.000 0.433 296 D N 0.036 120.656 120.400 0.367 0.000 2.117 296 D HA -0.208 4.432 4.640 0.000 0.000 0.197 296 D C 1.722 178.170 176.300 0.246 0.000 0.987 296 D CA 1.167 55.370 54.000 0.338 0.000 0.829 296 D CB 0.084 41.039 40.800 0.259 0.000 0.961 296 D HN 0.175 nan 8.370 nan 0.000 0.460 297 D N -0.770 119.755 120.400 0.208 0.000 2.123 297 D HA -0.175 4.465 4.640 0.000 0.000 0.196 297 D C 1.727 178.168 176.300 0.236 0.000 0.992 297 D CA 0.635 54.743 54.000 0.180 0.000 0.833 297 D CB -0.471 40.414 40.800 0.143 0.000 0.954 297 D HN 0.259 nan 8.370 nan 0.000 0.455 298 F N 1.016 121.050 119.950 0.141 0.000 2.113 298 F HA -0.141 4.386 4.527 0.000 0.000 0.297 298 F C 2.194 178.180 175.800 0.310 0.000 1.103 298 F CA 1.032 59.135 58.000 0.172 0.000 1.248 298 F CB -0.224 38.885 39.000 0.182 0.000 0.999 298 F HN -0.183 nan 8.300 nan 0.000 0.475 299 M N -0.286 119.489 119.600 0.293 0.000 2.202 299 M HA -0.187 4.293 4.480 0.000 0.000 0.262 299 M C 2.220 178.777 176.300 0.429 0.000 1.063 299 M CA 1.363 56.844 55.300 0.303 0.000 1.097 299 M CB -1.826 30.907 32.600 0.221 0.000 1.382 299 M HN 0.076 nan 8.290 nan 0.000 0.413 300 S N -0.316 115.552 115.700 0.279 0.000 2.481 300 S HA -0.087 4.383 4.470 0.000 0.000 0.231 300 S C 2.043 176.715 174.600 0.120 0.000 0.996 300 S CA 0.614 58.965 58.200 0.251 0.000 0.942 300 S CB -0.428 62.875 63.200 0.173 0.000 0.768 300 S HN 0.515 nan 8.310 nan 0.000 0.520 301 C N 0.877 120.151 119.300 -0.044 0.000 2.432 301 C HA 0.144 4.604 4.460 0.000 0.000 0.280 301 C C 0.864 175.557 174.990 -0.494 0.000 1.353 301 C CA -0.403 58.445 59.018 -0.284 0.000 1.766 301 C CB -1.360 26.097 27.740 -0.473 0.000 1.924 301 C HN 0.401 nan 8.230 nan 0.000 0.509 302 F N 2.508 122.090 119.950 -0.613 0.000 2.484 302 F HA 0.234 4.761 4.527 0.000 0.000 0.360 302 F C -1.411 173.899 175.800 -0.816 0.000 1.101 302 F CA -2.110 55.240 58.000 -1.083 0.000 1.251 302 F CB -0.012 37.799 39.000 -1.981 0.000 1.132 302 F HN 0.045 nan 8.300 nan 0.000 0.570 303 P HA 0.013 nan 4.420 nan 0.000 0.225 303 P C 0.168 177.498 177.300 0.051 0.000 1.813 303 P CA -0.052 63.000 63.100 -0.081 0.000 1.013 303 P CB -0.405 31.286 31.700 -0.015 0.000 1.961 304 W N 2.106 123.537 121.300 0.218 0.000 2.325 304 W HA -0.136 4.525 4.660 0.000 0.000 0.299 304 W C 2.162 178.741 176.519 0.100 0.000 1.215 304 W CA 1.179 58.640 57.345 0.192 0.000 1.244 304 W CB -1.023 28.514 29.460 0.130 0.000 1.140 304 W HN 0.246 nan 8.180 nan 0.000 0.523 305 A N -0.135 122.852 122.820 0.279 0.000 2.345 305 A HA 0.118 4.438 4.320 0.000 0.000 0.225 305 A C 0.437 178.084 177.584 0.105 0.000 1.243 305 A CA -0.125 52.012 52.037 0.167 0.000 0.875 305 A CB -0.512 18.584 19.000 0.159 0.000 0.929 305 A HN 0.016 nan 8.150 nan 0.000 0.502 306 E N 0.555 120.809 120.200 0.090 0.000 2.493 306 E HA 0.081 4.432 4.350 0.000 0.000 0.255 306 E C 0.826 177.444 176.600 0.030 0.000 0.999 306 E CA 0.345 56.775 56.400 0.050 0.000 0.934 306 E CB 0.616 30.338 29.700 0.036 0.000 0.940 306 E HN 0.182 nan 8.360 nan 0.000 0.473 307 K N 3.077 123.494 120.400 0.028 0.000 2.057 307 K HA -0.008 4.312 4.320 0.000 0.000 0.206 307 K C -0.047 176.556 176.600 0.006 0.000 1.050 307 K CA 1.162 57.460 56.287 0.018 0.000 0.935 307 K CB 0.080 32.593 32.500 0.022 0.000 0.715 307 K HN 0.395 nan 8.250 nan 0.000 0.439 308 K N 1.257 121.660 120.400 0.004 0.000 2.338 308 K HA -0.016 4.304 4.320 0.000 0.000 0.290 308 K C 0.646 177.237 176.600 -0.015 0.000 1.069 308 K CA -0.148 56.137 56.287 -0.002 0.000 0.941 308 K CB 1.083 33.584 32.500 0.001 0.000 1.023 308 K HN -0.050 nan 8.250 nan 0.000 0.477 309 Q N 3.185 122.972 119.800 -0.022 0.000 2.084 309 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 309 Q C 0.919 176.895 176.000 -0.041 0.000 0.978 309 Q CA 2.429 58.207 55.803 -0.041 0.000 0.844 309 Q CB -0.013 28.704 28.738 -0.036 0.000 0.898 309 Q HN 0.781 nan 8.270 nan 0.000 0.426 310 D N -1.368 119.019 120.400 -0.022 0.000 2.117 310 D HA -0.159 4.481 4.640 0.000 0.000 0.197 310 D C 1.693 177.988 176.300 -0.008 0.000 0.987 310 D CA 1.471 55.463 54.000 -0.013 0.000 0.829 310 D CB -0.554 40.243 40.800 -0.005 0.000 0.961 310 D HN 0.163 nan 8.370 nan 0.000 0.460 311 V N 0.394 120.304 119.914 -0.006 0.000 2.295 311 V HA -0.263 3.857 4.120 0.000 0.000 0.246 311 V C 2.586 178.684 176.094 0.006 0.000 1.049 311 V CA 1.979 64.281 62.300 0.002 0.000 1.024 311 V CB -0.754 31.071 31.823 0.003 0.000 0.648 311 V HN 0.261 nan 8.190 nan 0.000 0.447 312 K N 0.268 120.661 120.400 -0.011 0.000 1.991 312 K HA -0.297 4.023 4.320 0.000 0.000 0.212 312 K C 2.289 178.881 176.600 -0.014 0.000 1.049 312 K CA 2.332 58.610 56.287 -0.015 0.000 0.932 312 K CB -0.285 32.152 32.500 -0.105 0.000 0.717 312 K HN 0.573 nan 8.250 nan 0.000 0.441 313 E N 0.095 120.240 120.200 -0.092 0.000 2.085 313 E HA -0.307 4.044 4.350 0.000 0.000 0.194 313 E C 2.137 178.767 176.600 0.050 0.000 0.994 313 E CA 1.573 57.933 56.400 -0.066 0.000 0.801 313 E CB -0.040 29.628 29.700 -0.054 0.000 0.743 313 E HN 0.283 nan 8.360 nan 0.000 0.453 314 Q N 0.615 120.439 119.800 0.039 0.000 2.050 314 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 314 Q C 2.108 178.143 176.000 0.058 0.000 0.980 314 Q CA 2.134 57.965 55.803 0.047 0.000 0.840 314 Q CB -0.324 28.434 28.738 0.033 0.000 0.898 314 Q HN 0.433 nan 8.270 nan 0.000 0.424 315 M N -1.238 118.396 119.600 0.057 0.000 2.175 315 M HA -0.093 4.388 4.480 0.000 0.000 0.264 315 M C 1.230 177.510 176.300 -0.033 0.000 1.063 315 M CA 1.255 56.553 55.300 -0.003 0.000 1.119 315 M CB -0.089 32.487 32.600 -0.040 0.000 1.377 315 M HN 0.254 nan 8.290 nan 0.000 0.415 316 F N 1.180 121.037 119.950 -0.155 0.000 2.069 316 F HA -0.245 4.282 4.527 0.000 0.000 0.298 316 F C 2.292 178.076 175.800 -0.027 0.000 1.113 316 F CA 1.637 59.577 58.000 -0.100 0.000 1.214 316 F CB -0.946 37.973 39.000 -0.136 0.000 0.978 316 F HN 0.279 nan 8.300 nan 0.000 0.474 317 N N 0.263 119.066 118.700 0.171 0.000 2.166 317 N HA -0.163 4.577 4.740 0.000 0.000 0.186 317 N C 1.769 177.249 175.510 -0.051 0.000 1.019 317 N CA 1.400 54.493 53.050 0.071 0.000 0.856 317 N CB -0.459 38.057 38.487 0.049 0.000 0.993 317 N HN 0.451 nan 8.380 nan 0.000 0.426 318 E N 0.617 120.792 120.200 -0.042 0.000 2.072 318 E HA -0.046 4.304 4.350 0.000 0.000 0.191 318 E C 2.105 178.678 176.600 -0.045 0.000 0.985 318 E CA 0.498 56.869 56.400 -0.049 0.000 0.801 318 E CB -0.075 29.708 29.700 0.137 0.000 0.750 318 E HN 0.275 nan 8.360 nan 0.000 0.452 319 L N 0.584 121.739 121.223 -0.114 0.000 2.046 319 L HA -0.186 4.154 4.340 0.000 0.000 0.208 319 L C 2.231 179.145 176.870 0.074 0.000 1.077 319 L CA 0.499 55.240 54.840 -0.165 0.000 0.747 319 L CB -0.207 41.375 42.059 -0.796 0.000 0.896 319 L HN 0.202 nan 8.230 nan 0.000 0.432 320 L N -0.826 120.459 121.223 0.103 0.000 2.217 320 L HA -0.102 4.238 4.340 0.000 0.000 0.211 320 L C 2.379 179.287 176.870 0.063 0.000 1.107 320 L CA 1.681 56.646 54.840 0.207 0.000 0.783 320 L CB -1.458 40.739 42.059 0.230 0.000 0.919 320 L HN 0.265 nan 8.230 nan 0.000 0.442 321 T N -2.248 112.243 114.554 -0.105 0.000 2.953 321 T HA -0.037 4.313 4.350 0.000 0.000 0.247 321 T C 1.747 176.318 174.700 -0.215 0.000 1.029 321 T CA 0.752 62.699 62.100 -0.255 0.000 1.144 321 T CB -0.112 68.425 68.868 -0.552 0.000 0.870 321 T HN 0.209 nan 8.240 nan 0.000 0.446 322 Y N 1.260 121.587 120.300 0.045 0.000 2.476 322 Y HA 0.240 4.791 4.550 0.000 0.000 0.283 322 Y C 2.437 178.394 175.900 0.095 0.000 1.109 322 Y CA -0.106 58.025 58.100 0.051 0.000 1.246 322 Y CB 0.151 38.647 38.460 0.060 0.000 1.068 322 Y HN 0.154 nan 8.280 nan 0.000 0.552 323 N N -0.208 118.636 118.700 0.241 0.000 2.571 323 N HA 0.069 4.809 4.740 0.000 0.000 0.195 323 N C 2.003 177.559 175.510 0.075 0.000 1.040 323 N CA 0.899 54.105 53.050 0.259 0.000 0.890 323 N CB -0.391 38.287 38.487 0.318 0.000 1.233 323 N HN 0.208 nan 8.380 nan 0.000 0.435 324 A N 2.669 125.535 122.820 0.076 0.000 1.917 324 A HA -0.102 4.218 4.320 0.000 0.000 0.219 324 A C -0.341 177.158 177.584 -0.141 0.000 1.182 324 A CA 1.699 53.657 52.037 -0.130 0.000 0.633 324 A CB -1.644 17.458 19.000 0.170 0.000 0.819 324 A HN 0.181 nan 8.150 nan 0.000 0.448 325 P HA -0.200 nan 4.420 nan 0.000 0.216 325 P C 1.087 178.288 177.300 -0.166 0.000 1.154 325 P CA 1.651 64.672 63.100 -0.131 0.000 0.865 325 P CB -0.270 31.301 31.700 -0.216 0.000 0.789 326 H N -1.401 117.646 119.070 -0.039 0.000 2.353 326 H HA -0.074 4.482 4.556 0.000 0.000 0.300 326 H C 1.954 177.203 175.328 -0.132 0.000 1.090 326 H CA 1.100 57.111 56.048 -0.061 0.000 1.327 326 H CB -1.018 28.716 29.762 -0.047 0.000 1.383 326 H HN 0.073 nan 8.280 nan 0.000 0.508 327 L N 0.523 121.680 121.223 -0.110 0.000 2.056 327 L HA -0.125 4.215 4.340 0.000 0.000 0.207 327 L C 2.174 178.901 176.870 -0.239 0.000 1.078 327 L CA 1.320 56.027 54.840 -0.221 0.000 0.749 327 L CB -0.514 41.280 42.059 -0.442 0.000 0.901 327 L HN 0.034 nan 8.230 nan 0.000 0.433 328 M N -0.890 118.563 119.600 -0.245 0.000 2.108 328 M HA -0.211 4.269 4.480 0.000 0.000 0.261 328 M C 2.332 178.275 176.300 -0.595 0.000 1.066 328 M CA 1.692 56.766 55.300 -0.377 0.000 1.107 328 M CB -1.417 31.020 32.600 -0.273 0.000 1.356 328 M HN 0.412 nan 8.290 nan 0.000 0.406 329 Q N 1.008 120.598 119.800 -0.349 0.000 2.079 329 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 329 Q C 1.492 177.407 176.000 -0.141 0.000 0.974 329 Q CA 1.796 57.492 55.803 -0.178 0.000 0.840 329 Q CB -0.265 28.494 28.738 0.036 0.000 0.898 329 Q HN 0.405 nan 8.270 nan 0.000 0.430 330 D N -0.278 120.048 120.400 -0.124 0.000 2.117 330 D HA -0.141 4.499 4.640 0.000 0.000 0.197 330 D C 1.921 178.146 176.300 -0.125 0.000 0.987 330 D CA 1.109 55.051 54.000 -0.097 0.000 0.829 330 D CB -0.167 40.574 40.800 -0.098 0.000 0.961 330 D HN 0.298 nan 8.370 nan 0.000 0.460 331 L N 0.634 121.720 121.223 -0.229 0.000 2.046 331 L HA -0.178 4.162 4.340 0.000 0.000 0.208 331 L C 2.226 178.965 176.870 -0.218 0.000 1.077 331 L CA 1.042 55.714 54.840 -0.280 0.000 0.747 331 L CB -0.288 41.468 42.059 -0.504 0.000 0.896 331 L HN -0.042 nan 8.230 nan 0.000 0.432 332 D N -0.400 119.844 120.400 -0.261 0.000 2.097 332 D HA -0.164 4.477 4.640 0.000 0.000 0.195 332 D C 2.040 178.298 176.300 -0.070 0.000 0.989 332 D CA 1.707 55.608 54.000 -0.164 0.000 0.827 332 D CB 0.081 40.806 40.800 -0.125 0.000 0.966 332 D HN 0.151 nan 8.370 nan 0.000 0.456 333 T N -0.650 113.878 114.554 -0.044 0.000 2.788 333 T HA -0.171 4.179 4.350 0.000 0.000 0.268 333 T C 1.673 176.366 174.700 -0.011 0.000 1.044 333 T CA 1.075 63.165 62.100 -0.017 0.000 1.139 333 T CB -0.526 68.341 68.868 -0.002 0.000 0.867 333 T HN 0.258 nan 8.240 nan 0.000 0.454 334 Y N 1.559 121.782 120.300 -0.129 0.000 2.145 334 Y HA -0.060 4.490 4.550 0.000 0.000 0.286 334 Y C 2.101 177.920 175.900 -0.135 0.000 1.145 334 Y CA 0.878 58.897 58.100 -0.134 0.000 1.148 334 Y CB -0.463 37.903 38.460 -0.156 0.000 0.981 334 Y HN 0.109 nan 8.280 nan 0.000 0.507 335 L N 0.255 121.432 121.223 -0.076 0.000 2.093 335 L HA 0.132 4.472 4.340 0.000 0.000 0.208 335 L C 1.725 178.498 176.870 -0.163 0.000 1.085 335 L CA 1.591 56.343 54.840 -0.147 0.000 0.755 335 L CB -1.215 40.777 42.059 -0.112 0.000 0.904 335 L HN 0.526 nan 8.230 nan 0.000 0.435 336 G N -0.735 107.992 108.800 -0.123 0.000 2.614 336 G HA2 -0.373 3.587 3.960 0.000 0.000 0.303 336 G HA3 -0.373 3.587 3.960 0.000 0.000 0.303 336 G C 0.781 175.628 174.900 -0.089 0.000 1.270 336 G CA 0.123 45.162 45.100 -0.101 0.000 0.988 336 G HN 0.920 nan 8.290 nan 0.000 0.551 337 G N 0.152 108.900 108.800 -0.086 0.000 3.371 337 G HA2 0.446 4.406 3.960 0.000 0.000 0.248 337 G HA3 0.446 4.406 3.960 0.000 0.000 0.248 337 G C 0.788 175.633 174.900 -0.091 0.000 1.161 337 G CA 0.463 45.517 45.100 -0.077 0.000 0.796 337 G HN 0.658 nan 8.290 nan 0.000 0.539 338 R N 0.038 120.474 120.500 -0.107 0.000 2.615 338 R HA 0.258 4.598 4.340 0.000 0.000 0.270 338 R C 0.710 176.919 176.300 -0.151 0.000 1.081 338 R CA -0.331 55.705 56.100 -0.106 0.000 1.154 338 R CB 1.136 31.376 30.300 -0.100 0.000 1.063 338 R HN 0.203 nan 8.270 nan 0.000 0.519 339 E N 0.782 120.863 120.200 -0.198 0.000 2.047 339 E HA -0.126 4.224 4.350 0.000 0.000 0.191 339 E C -0.196 176.015 176.600 -0.649 0.000 0.987 339 E CA 1.320 57.432 56.400 -0.480 0.000 0.799 339 E CB 0.150 29.491 29.700 -0.597 0.000 0.752 339 E HN 0.381 nan 8.360 nan 0.000 0.449 340 W N -0.694 120.600 121.300 -0.009 0.000 2.820 340 W HA 0.359 5.019 4.660 0.000 0.000 0.350 340 W C 0.931 177.429 176.519 -0.035 0.000 1.116 340 W CA -0.820 56.523 57.345 -0.003 0.000 1.146 340 W CB 0.426 29.885 29.460 -0.002 0.000 1.433 340 W HN -0.195 nan 8.180 nan 0.000 0.561 341 L N 1.014 122.382 121.223 0.242 0.000 2.042 341 L HA -0.070 4.270 4.340 0.000 0.000 0.210 341 L C 0.264 177.205 176.870 0.118 0.000 1.076 341 L CA 1.437 56.366 54.840 0.149 0.000 0.749 341 L CB -0.428 41.722 42.059 0.151 0.000 0.893 341 L HN 0.274 nan 8.230 nan 0.000 0.432 342 I N -1.068 119.568 120.570 0.111 0.000 2.466 342 I HA 0.557 4.727 4.170 0.000 0.000 0.289 342 I C 0.547 176.693 176.117 0.048 0.000 1.026 342 I CA -0.114 61.220 61.300 0.056 0.000 1.078 342 I CB 1.459 39.496 38.000 0.061 0.000 1.249 342 I HN 0.177 nan 8.210 nan 0.000 0.429 343 G N 5.653 114.468 108.800 0.026 0.000 2.598 343 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 343 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 343 G C 0.402 175.356 174.900 0.090 0.000 1.302 343 G CA 0.165 45.286 45.100 0.035 0.000 0.903 343 G HN 0.800 nan 8.290 nan 0.000 0.575 344 M N -0.291 119.362 119.600 0.088 0.000 2.371 344 M HA 0.483 4.963 4.480 0.000 0.000 0.246 344 M C 0.722 177.147 176.300 0.208 0.000 1.103 344 M CA 0.783 56.178 55.300 0.160 0.000 1.010 344 M CB 0.344 33.001 32.600 0.094 0.000 1.457 344 M HN 1.230 nan 8.290 nan 0.000 0.486 345 S N -0.191 115.508 115.700 -0.002 0.000 2.661 345 S HA 0.638 5.108 4.470 0.000 0.000 0.285 345 S C -0.495 173.568 174.600 -0.894 0.000 1.138 345 S CA -0.901 57.085 58.200 -0.356 0.000 0.855 345 S CB 2.422 65.500 63.200 -0.204 0.000 1.136 345 S HN 0.138 nan 8.310 nan 0.000 0.484 346 V N 2.359 121.401 119.914 -1.453 0.000 2.740 346 V HA 0.565 4.685 4.120 0.000 0.000 0.303 346 V C 0.288 175.935 176.094 -0.745 0.000 1.054 346 V CA 1.062 62.520 62.300 -1.403 0.000 1.106 346 V CB 0.682 31.621 31.823 -1.475 0.000 0.957 346 V HN 1.328 nan 8.190 nan 0.000 0.486 347 T N 4.020 118.223 114.554 -0.584 0.000 2.864 347 T HA 0.394 4.744 4.350 0.000 0.000 0.289 347 T C 0.646 175.003 174.700 -0.572 0.000 1.082 347 T CA -0.202 61.627 62.100 -0.452 0.000 1.009 347 T CB 1.383 70.088 68.868 -0.273 0.000 1.234 347 T HN 0.888 nan 8.240 nan 0.000 0.526 348 W N 0.159 121.104 121.300 -0.591 0.000 2.825 348 W HA 0.296 4.956 4.660 0.000 0.000 0.243 348 W C 1.328 177.752 176.519 -0.158 0.000 1.293 348 W CA 0.307 57.333 57.345 -0.532 0.000 1.403 348 W CB -1.647 27.623 29.460 -0.317 0.000 1.134 348 W HN 0.798 nan 8.180 nan 0.000 0.666 349 A N 1.633 124.189 122.820 -0.440 0.000 1.929 349 A HA -0.173 4.148 4.320 0.000 0.000 0.216 349 A C 1.860 179.489 177.584 0.075 0.000 1.176 349 A CA 1.724 53.586 52.037 -0.290 0.000 0.628 349 A CB -0.720 18.092 19.000 -0.312 0.000 0.816 349 A HN 0.130 nan 8.150 nan 0.000 0.444 350 D N -0.608 119.852 120.400 0.101 0.000 2.144 350 D HA -0.103 4.537 4.640 0.000 0.000 0.200 350 D C 1.586 178.198 176.300 0.519 0.000 0.978 350 D CA 0.919 55.131 54.000 0.352 0.000 0.833 350 D CB -0.303 40.737 40.800 0.399 0.000 0.961 350 D HN 0.376 nan 8.370 nan 0.000 0.470 351 F N 0.572 120.664 119.950 0.236 0.000 2.102 351 F HA -0.177 4.350 4.527 0.000 0.000 0.298 351 F C 2.382 178.284 175.800 0.171 0.000 1.105 351 F CA 0.345 58.495 58.000 0.251 0.000 1.239 351 F CB -1.356 37.799 39.000 0.258 0.000 0.991 351 F HN 0.001 nan 8.300 nan 0.000 0.474 352 Y N -0.472 119.982 120.300 0.257 0.000 2.274 352 Y HA -0.254 4.296 4.550 0.000 0.000 0.290 352 Y C 2.502 178.494 175.900 0.154 0.000 1.145 352 Y CA 1.255 59.429 58.100 0.124 0.000 1.203 352 Y CB -0.723 37.782 38.460 0.075 0.000 0.984 352 Y HN 0.263 nan 8.280 nan 0.000 0.533 353 W N 0.878 122.244 121.300 0.110 0.000 2.379 353 W HA -0.191 4.469 4.660 0.000 0.000 0.307 353 W C 2.029 178.566 176.519 0.029 0.000 1.200 353 W CA 1.771 59.139 57.345 0.039 0.000 1.297 353 W CB -0.262 29.250 29.460 0.087 0.000 1.140 353 W HN 0.085 nan 8.180 nan 0.000 0.507 354 E N 1.249 121.361 120.200 -0.148 0.000 2.077 354 E HA -0.232 4.118 4.350 0.000 0.000 0.193 354 E C 2.135 178.568 176.600 -0.278 0.000 0.989 354 E CA 1.784 58.027 56.400 -0.263 0.000 0.800 354 E CB -0.649 29.115 29.700 0.105 0.000 0.746 354 E HN 0.423 nan 8.360 nan 0.000 0.452 355 I N 0.197 120.620 120.570 -0.245 0.000 2.179 355 I HA -0.337 3.834 4.170 0.000 0.000 0.242 355 I C 2.749 178.659 176.117 -0.344 0.000 1.088 355 I CA 0.923 62.035 61.300 -0.312 0.000 1.357 355 I CB -0.284 37.468 38.000 -0.412 0.000 1.051 355 I HN 0.208 nan 8.210 nan 0.000 0.409 356 C N 0.458 119.490 119.300 -0.447 0.000 2.432 356 C HA -0.144 4.316 4.460 0.000 0.000 0.277 356 C C 3.311 178.109 174.990 -0.320 0.000 1.249 356 C CA 1.430 60.224 59.018 -0.373 0.000 1.725 356 C CB -1.105 26.435 27.740 -0.334 0.000 2.028 356 C HN 0.651 nan 8.230 nan 0.000 0.477 357 S N 0.076 115.424 115.700 -0.586 0.000 2.402 357 S HA -0.172 4.298 4.470 0.000 0.000 0.229 357 S C 1.556 175.966 174.600 -0.316 0.000 1.021 357 S CA 2.067 59.896 58.200 -0.618 0.000 0.974 357 S CB -0.982 61.424 63.200 -1.322 0.000 0.800 357 S HN 0.612 nan 8.310 nan 0.000 0.484 358 T N 2.255 116.644 114.554 -0.276 0.000 2.684 358 T HA -0.088 4.262 4.350 0.000 0.000 0.267 358 T C 1.945 176.600 174.700 -0.074 0.000 1.036 358 T CA 2.067 64.082 62.100 -0.143 0.000 1.148 358 T CB -0.919 67.887 68.868 -0.102 0.000 0.863 358 T HN 0.591 nan 8.240 nan 0.000 0.436 359 T N 2.082 116.601 114.554 -0.058 0.000 2.857 359 T HA 0.128 4.478 4.350 0.000 0.000 0.266 359 T C 1.981 176.792 174.700 0.186 0.000 1.048 359 T CA 0.666 62.805 62.100 0.065 0.000 1.139 359 T CB -0.317 68.584 68.868 0.054 0.000 0.874 359 T HN 0.243 nan 8.240 nan 0.000 0.455 360 L N 0.514 121.792 121.223 0.090 0.000 2.083 360 L HA -0.007 4.333 4.340 0.000 0.000 0.209 360 L C 2.369 179.341 176.870 0.169 0.000 1.083 360 L CA 1.021 55.947 54.840 0.144 0.000 0.752 360 L CB -0.576 41.546 42.059 0.104 0.000 0.899 360 L HN 0.248 nan 8.230 nan 0.000 0.433 361 L N -0.896 120.365 121.223 0.062 0.000 2.265 361 L HA -0.186 4.154 4.340 0.000 0.000 0.215 361 L C 2.422 179.294 176.870 0.003 0.000 1.117 361 L CA 0.530 55.390 54.840 0.034 0.000 0.782 361 L CB -0.357 41.693 42.059 -0.016 0.000 0.914 361 L HN 0.086 nan 8.230 nan 0.000 0.441 362 V N -0.796 119.094 119.914 -0.041 0.000 2.358 362 V HA -0.266 3.854 4.120 0.000 0.000 0.246 362 V C 1.875 177.761 176.094 -0.347 0.000 1.047 362 V CA 1.889 64.036 62.300 -0.254 0.000 1.035 362 V CB -0.500 31.054 31.823 -0.449 0.000 0.658 362 V HN 0.311 nan 8.190 nan 0.000 0.452 363 F N -0.451 119.540 119.950 0.068 0.000 2.754 363 F HA 0.304 4.832 4.527 0.000 0.000 0.297 363 F C 1.169 177.023 175.800 0.089 0.000 1.122 363 F CA 0.242 58.299 58.000 0.096 0.000 1.400 363 F CB 0.237 39.354 39.000 0.195 0.000 1.117 363 F HN -0.005 nan 8.300 nan 0.000 0.587 364 K N 0.124 120.654 120.400 0.217 0.000 2.895 364 K HA 0.345 4.665 4.320 0.000 0.000 0.191 364 K C -2.422 174.235 176.600 0.096 0.000 1.117 364 K CA -1.886 54.494 56.287 0.155 0.000 0.988 364 K CB 0.677 33.288 32.500 0.185 0.000 1.181 364 K HN -0.251 nan 8.250 nan 0.000 0.598 365 P HA -0.187 nan 4.420 nan 0.000 0.217 365 P C 0.182 177.507 177.300 0.041 0.000 1.148 365 P CA 1.334 64.453 63.100 0.032 0.000 0.828 365 P CB 0.199 31.907 31.700 0.013 0.000 0.783 366 D N -1.445 118.984 120.400 0.048 0.000 2.325 366 D HA -0.028 4.612 4.640 0.000 0.000 0.225 366 D C 1.581 177.924 176.300 0.071 0.000 1.096 366 D CA -0.192 53.836 54.000 0.047 0.000 0.844 366 D CB -1.011 39.808 40.800 0.031 0.000 0.925 366 D HN 0.021 nan 8.370 nan 0.000 0.513 367 L N 0.101 121.381 121.223 0.095 0.000 2.051 367 L HA -0.143 4.197 4.340 0.000 0.000 0.214 367 L C 1.493 178.470 176.870 0.178 0.000 1.076 367 L CA 1.820 56.740 54.840 0.134 0.000 0.758 367 L CB -0.207 41.941 42.059 0.148 0.000 0.890 367 L HN 0.193 nan 8.230 nan 0.000 0.433 368 L N -1.098 120.225 121.223 0.167 0.000 2.818 368 L HA 0.149 4.489 4.340 0.000 0.000 0.243 368 L C 1.097 178.043 176.870 0.126 0.000 1.185 368 L CA -0.326 54.645 54.840 0.217 0.000 0.988 368 L CB -0.331 41.867 42.059 0.233 0.000 1.292 368 L HN 0.083 nan 8.230 nan 0.000 0.519 369 D N 0.824 121.261 120.400 0.063 0.000 2.263 369 D HA -0.146 4.494 4.640 0.000 0.000 0.208 369 D C 1.326 177.591 176.300 -0.058 0.000 0.971 369 D CA 1.283 55.288 54.000 0.009 0.000 0.867 369 D CB -0.022 40.779 40.800 0.002 0.000 0.929 369 D HN 0.436 nan 8.370 nan 0.000 0.492 370 N N -0.605 118.000 118.700 -0.158 0.000 2.236 370 N HA 0.001 4.742 4.740 0.000 0.000 0.196 370 N C -0.235 174.905 175.510 -0.617 0.000 1.114 370 N CA 0.045 52.864 53.050 -0.384 0.000 0.859 370 N CB 0.527 38.712 38.487 -0.504 0.000 0.982 370 N HN 0.163 nan 8.380 nan 0.000 0.493 371 H N 0.006 119.095 119.070 0.031 0.000 2.379 371 H HA 0.153 4.709 4.556 0.000 0.000 0.229 371 H C -1.862 173.493 175.328 0.046 0.000 1.423 371 H CA -1.437 54.629 56.048 0.030 0.000 1.375 371 H CB 1.015 30.799 29.762 0.036 0.000 1.592 371 H HN 0.164 nan 8.280 nan 0.000 0.507 372 P HA -0.174 nan 4.420 nan 0.000 0.217 372 P C 1.428 178.774 177.300 0.077 0.000 1.148 372 P CA 0.983 64.126 63.100 0.071 0.000 0.828 372 P CB 0.441 32.158 31.700 0.030 0.000 0.783 373 R N -0.445 120.095 120.500 0.068 0.000 2.120 373 R HA 0.001 4.341 4.340 0.000 0.000 0.234 373 R C 2.590 178.924 176.300 0.056 0.000 1.123 373 R CA 0.945 57.066 56.100 0.035 0.000 0.975 373 R CB -0.754 29.550 30.300 0.006 0.000 0.866 373 R HN 0.284 nan 8.270 nan 0.000 0.446 374 L N 0.139 121.426 121.223 0.108 0.000 2.217 374 L HA -0.087 4.253 4.340 0.000 0.000 0.211 374 L C 2.212 179.298 176.870 0.361 0.000 1.107 374 L CA 0.581 55.532 54.840 0.185 0.000 0.783 374 L CB -0.143 42.026 42.059 0.183 0.000 0.919 374 L HN 0.015 nan 8.230 nan 0.000 0.442 375 V N -0.749 119.308 119.914 0.240 0.000 2.453 375 V HA -0.214 3.906 4.120 0.000 0.000 0.247 375 V C 2.505 178.684 176.094 0.141 0.000 1.048 375 V CA 2.045 64.458 62.300 0.189 0.000 1.049 375 V CB -0.464 31.434 31.823 0.125 0.000 0.672 375 V HN 0.432 nan 8.190 nan 0.000 0.457 376 T N 0.313 114.927 114.554 0.099 0.000 2.788 376 T HA -0.149 4.201 4.350 0.000 0.000 0.268 376 T C 1.919 176.648 174.700 0.049 0.000 1.044 376 T CA 1.379 63.506 62.100 0.046 0.000 1.139 376 T CB -0.249 68.619 68.868 -0.000 0.000 0.867 376 T HN 0.263 nan 8.240 nan 0.000 0.454 377 L N 0.529 121.811 121.223 0.098 0.000 2.017 377 L HA -0.133 4.207 4.340 0.000 0.000 0.208 377 L C 2.833 179.853 176.870 0.251 0.000 1.073 377 L CA 1.594 56.514 54.840 0.134 0.000 0.745 377 L CB -0.271 41.916 42.059 0.213 0.000 0.894 377 L HN 0.221 nan 8.230 nan 0.000 0.432 378 R N -0.157 120.520 120.500 0.295 0.000 2.083 378 R HA -0.213 4.127 4.340 0.000 0.000 0.237 378 R C 2.272 178.664 176.300 0.154 0.000 1.137 378 R CA 1.734 57.953 56.100 0.198 0.000 0.951 378 R CB -0.169 30.187 30.300 0.093 0.000 0.851 378 R HN 0.374 nan 8.270 nan 0.000 0.434 379 K N 0.333 120.803 120.400 0.116 0.000 2.147 379 K HA -0.099 4.221 4.320 0.000 0.000 0.205 379 K C 2.017 178.681 176.600 0.107 0.000 1.049 379 K CA 0.962 57.302 56.287 0.089 0.000 0.936 379 K CB 0.032 32.567 32.500 0.057 0.000 0.722 379 K HN 0.082 nan 8.250 nan 0.000 0.446 380 K N 0.717 121.177 120.400 0.100 0.000 2.026 380 K HA -0.106 4.214 4.320 0.000 0.000 0.208 380 K C 2.176 178.968 176.600 0.320 0.000 1.048 380 K CA 1.140 57.495 56.287 0.113 0.000 0.929 380 K CB -0.325 32.081 32.500 -0.157 0.000 0.713 380 K HN -0.015 nan 8.250 nan 0.000 0.439 381 V N 1.945 122.092 119.914 0.389 0.000 2.343 381 V HA -0.241 3.879 4.120 0.000 0.000 0.247 381 V C 2.227 178.473 176.094 0.254 0.000 1.051 381 V CA 1.679 64.247 62.300 0.446 0.000 1.036 381 V CB -0.505 31.606 31.823 0.480 0.000 0.654 381 V HN 0.382 nan 8.190 nan 0.000 0.451 382 Q N -0.236 119.672 119.800 0.179 0.000 2.364 382 Q HA -0.026 4.314 4.340 0.000 0.000 0.207 382 Q C 2.131 178.184 176.000 0.089 0.000 0.970 382 Q CA 1.267 57.127 55.803 0.096 0.000 0.888 382 Q CB -0.260 28.522 28.738 0.073 0.000 0.951 382 Q HN 0.678 nan 8.270 nan 0.000 0.469 383 A N 0.618 123.517 122.820 0.131 0.000 2.132 383 A HA 0.091 4.411 4.320 0.000 0.000 0.213 383 A C 0.931 178.601 177.584 0.144 0.000 1.154 383 A CA -0.194 51.915 52.037 0.119 0.000 0.753 383 A CB 0.018 19.089 19.000 0.119 0.000 0.826 383 A HN 0.217 nan 8.150 nan 0.000 0.469 384 I N 1.265 121.952 120.570 0.195 0.000 2.664 384 I HA 0.000 4.170 4.170 0.000 0.000 0.284 384 I C -1.410 174.791 176.117 0.139 0.000 1.154 384 I CA -1.224 60.207 61.300 0.219 0.000 1.402 384 I CB 0.818 39.007 38.000 0.315 0.000 1.395 384 I HN 0.105 nan 8.210 nan 0.000 0.545 385 P HA -0.335 nan 4.420 nan 0.000 0.219 385 P C 1.410 178.745 177.300 0.058 0.000 1.161 385 P CA 2.063 65.204 63.100 0.070 0.000 0.909 385 P CB 0.209 31.942 31.700 0.056 0.000 0.793 386 A N -1.308 121.549 122.820 0.062 0.000 1.930 386 A HA -0.137 4.183 4.320 0.000 0.000 0.217 386 A C 2.321 179.938 177.584 0.056 0.000 1.175 386 A CA 1.772 53.841 52.037 0.053 0.000 0.627 386 A CB -1.541 17.471 19.000 0.019 0.000 0.815 386 A HN 0.067 nan 8.150 nan 0.000 0.443 387 V N -0.303 119.626 119.914 0.025 0.000 2.323 387 V HA -0.168 3.952 4.120 0.000 0.000 0.244 387 V C 3.050 179.100 176.094 -0.074 0.000 1.041 387 V CA 1.673 63.895 62.300 -0.131 0.000 1.025 387 V CB -1.208 30.468 31.823 -0.244 0.000 0.656 387 V HN 0.590 nan 8.190 nan 0.000 0.451 388 A N 0.708 123.519 122.820 -0.015 0.000 1.917 388 A HA -0.337 3.983 4.320 0.000 0.000 0.219 388 A C 2.058 179.634 177.584 -0.014 0.000 1.182 388 A CA 2.586 54.616 52.037 -0.011 0.000 0.633 388 A CB -0.945 18.066 19.000 0.018 0.000 0.819 388 A HN 0.633 nan 8.150 nan 0.000 0.448 389 N N -1.176 117.538 118.700 0.023 0.000 2.120 389 N HA -0.196 4.544 4.740 0.000 0.000 0.188 389 N C 1.652 177.192 175.510 0.049 0.000 1.024 389 N CA 1.881 54.952 53.050 0.035 0.000 0.852 389 N CB -0.375 38.150 38.487 0.063 0.000 1.003 389 N HN 0.737 nan 8.380 nan 0.000 0.424 390 W N 1.001 122.247 121.300 -0.089 0.000 2.379 390 W HA -0.108 4.552 4.660 0.000 0.000 0.307 390 W C 1.573 178.042 176.519 -0.084 0.000 1.200 390 W CA 0.848 58.142 57.345 -0.086 0.000 1.297 390 W CB -0.415 28.956 29.460 -0.148 0.000 1.140 390 W HN 0.078 nan 8.180 nan 0.000 0.507 391 I N 1.191 121.578 120.570 -0.305 0.000 2.248 391 I HA -0.362 3.808 4.170 0.000 0.000 0.248 391 I C 2.562 178.496 176.117 -0.305 0.000 1.107 391 I CA 1.830 62.930 61.300 -0.333 0.000 1.373 391 I CB -0.602 37.310 38.000 -0.147 0.000 1.055 391 I HN -0.032 nan 8.210 nan 0.000 0.418 392 K N 0.827 121.099 120.400 -0.213 0.000 2.167 392 K HA -0.063 4.258 4.320 0.000 0.000 0.203 392 K C 2.130 178.609 176.600 -0.201 0.000 1.052 392 K CA 0.945 57.134 56.287 -0.164 0.000 0.956 392 K CB 0.154 32.598 32.500 -0.093 0.000 0.735 392 K HN 0.219 nan 8.250 nan 0.000 0.451 393 R N 0.525 120.867 120.500 -0.264 0.000 2.265 393 R HA 0.057 4.397 4.340 0.000 0.000 0.194 393 R C 0.309 176.371 176.300 -0.398 0.000 0.931 393 R CA -0.129 55.823 56.100 -0.247 0.000 1.032 393 R CB 0.173 30.394 30.300 -0.131 0.000 0.980 393 R HN 0.172 nan 8.270 nan 0.000 0.497 394 R N 2.294 122.338 120.500 -0.760 0.000 2.734 394 R HA 0.135 4.475 4.340 0.000 0.000 0.266 394 R C -2.440 173.636 176.300 -0.374 0.000 1.044 394 R CA -1.383 54.193 56.100 -0.874 0.000 1.128 394 R CB -0.546 28.957 30.300 -1.327 0.000 1.010 394 R HN -0.256 nan 8.270 nan 0.000 0.461 395 P HA -0.032 nan 4.420 nan 0.000 0.265 395 P C -1.004 176.244 177.300 -0.087 0.000 1.193 395 P CA 0.183 63.227 63.100 -0.094 0.000 0.765 395 P CB 0.561 32.252 31.700 -0.016 0.000 0.823 396 Q N 1.645 121.401 119.800 -0.074 0.000 2.323 396 Q HA 0.342 4.683 4.340 0.000 0.000 0.257 396 Q C 0.220 176.199 176.000 -0.034 0.000 1.022 396 Q CA -0.070 55.696 55.803 -0.061 0.000 0.919 396 Q CB 0.436 29.137 28.738 -0.062 0.000 1.220 396 Q HN 0.491 nan 8.270 nan 0.000 0.427 397 T N -1.517 113.025 114.554 -0.020 0.000 2.906 397 T HA 0.343 4.693 4.350 0.000 0.000 0.295 397 T C 0.564 175.257 174.700 -0.011 0.000 1.075 397 T CA -1.012 61.085 62.100 -0.005 0.000 1.005 397 T CB 1.854 70.736 68.868 0.023 0.000 1.136 397 T HN 0.317 nan 8.240 nan 0.000 0.498 398 K N 0.495 120.888 120.400 -0.011 0.000 2.002 398 K HA 0.203 4.523 4.320 0.000 0.000 0.209 398 K C 0.621 177.225 176.600 0.006 0.000 1.048 398 K CA 1.258 57.532 56.287 -0.022 0.000 0.930 398 K CB -0.685 31.805 32.500 -0.017 0.000 0.714 398 K HN 0.678 nan 8.250 nan 0.000 0.438 399 L N 0.000 121.247 121.223 0.041 0.000 2.949 399 L HA 0.000 4.340 4.340 0.000 0.000 0.249 399 L CA 0.000 54.873 54.840 0.055 0.000 0.813 399 L CB 0.000 42.103 42.059 0.074 0.000 0.961 399 L HN 0.000 nan 8.230 nan 0.000 0.502