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 1lfd_1_D DATA FIRST_RESID 201 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD KYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQHK 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 201 M HA 0.000 nan 4.480 nan 0.000 0.227 201 M C 0.000 176.269 176.300 -0.051 0.000 1.140 201 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 201 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 202 T N 2.920 117.435 114.554 -0.066 0.000 2.884 202 T HA 0.271 4.621 4.350 0.000 0.000 0.298 202 T C -0.454 174.087 174.700 -0.265 0.000 0.998 202 T CA -0.208 61.772 62.100 -0.200 0.000 1.124 202 T CB 0.957 69.674 68.868 -0.251 0.000 0.931 202 T HN 0.595 nan 8.240 nan 0.000 0.531 203 E N 1.759 121.743 120.200 -0.359 0.000 2.171 203 E HA 0.393 4.743 4.350 0.000 0.000 0.271 203 E C -1.509 174.857 176.600 -0.390 0.000 0.916 203 E CA -0.774 55.483 56.400 -0.239 0.000 0.774 203 E CB 0.879 30.513 29.700 -0.109 0.000 1.128 203 E HN 0.612 nan 8.360 nan 0.000 0.403 204 Y N 2.225 122.529 120.300 0.008 0.000 2.364 204 Y HA 0.328 4.878 4.550 0.000 0.000 0.340 204 Y C -0.155 175.740 175.900 -0.008 0.000 0.975 204 Y CA -0.975 57.128 58.100 0.005 0.000 1.089 204 Y CB 1.720 40.190 38.460 0.017 0.000 1.192 204 Y HN 0.247 nan 8.280 nan 0.000 0.454 205 K N 4.662 125.123 120.400 0.102 0.000 2.244 205 K HA 0.380 4.700 4.320 0.000 0.000 0.263 205 K C -1.377 175.196 176.600 -0.045 0.000 1.103 205 K CA -0.425 55.876 56.287 0.022 0.000 0.966 205 K CB 0.316 32.810 32.500 -0.010 0.000 1.429 205 K HN 0.436 nan 8.250 nan 0.000 0.434 206 L N 2.594 123.810 121.223 -0.012 0.000 2.312 206 L HA 0.345 4.685 4.340 0.000 0.000 0.281 206 L C -0.211 176.597 176.870 -0.103 0.000 1.070 206 L CA -0.598 54.206 54.840 -0.060 0.000 0.805 206 L CB 1.443 43.546 42.059 0.074 0.000 1.174 206 L HN 0.175 nan 8.230 nan 0.000 0.434 207 V N 3.424 123.204 119.914 -0.223 0.000 2.531 207 V HA 0.454 4.574 4.120 0.000 0.000 0.301 207 V C -0.405 175.652 176.094 -0.061 0.000 1.034 207 V CA -0.791 61.409 62.300 -0.167 0.000 0.865 207 V CB 2.135 33.826 31.823 -0.220 0.000 0.995 207 V HN 0.394 nan 8.190 nan 0.000 0.424 208 V N 5.899 125.786 119.914 -0.044 0.000 2.333 208 V HA 0.526 4.646 4.120 0.000 0.000 0.274 208 V C 0.090 176.149 176.094 -0.058 0.000 1.028 208 V CA -0.377 61.898 62.300 -0.042 0.000 0.851 208 V CB 1.317 33.132 31.823 -0.014 0.000 1.000 208 V HN 0.749 nan 8.190 nan 0.000 0.456 209 V N 2.232 122.118 119.914 -0.047 0.000 3.019 209 V HA 1.163 5.283 4.120 0.000 0.000 0.317 209 V C 0.160 176.036 176.094 -0.364 0.000 1.094 209 V CA -0.146 62.070 62.300 -0.140 0.000 1.000 209 V CB 1.632 33.453 31.823 -0.004 0.000 1.060 209 V HN 1.293 nan 8.190 nan 0.000 0.443 210 G N 0.029 108.413 108.800 -0.694 0.000 2.350 210 G HA2 0.631 4.591 3.960 0.000 0.000 0.305 210 G HA3 0.631 4.591 3.960 0.000 0.000 0.305 210 G C -0.460 174.292 174.900 -0.247 0.000 1.479 210 G CA -0.160 44.579 45.100 -0.600 0.000 0.949 210 G HN 1.868 nan 8.290 nan 0.000 0.651 211 A N -0.501 122.326 122.820 0.011 0.000 2.429 211 A HA 0.669 4.989 4.320 0.000 0.000 0.242 211 A C 1.371 179.024 177.584 0.115 0.000 1.088 211 A CA 0.917 53.063 52.037 0.181 0.000 0.784 211 A CB -0.070 19.054 19.000 0.207 0.000 1.038 211 A HN 2.346 nan 8.150 nan 0.000 0.501 212 G N -1.326 107.549 108.800 0.126 0.000 2.441 212 G HA2 0.515 4.475 3.960 0.000 0.000 0.243 212 G HA3 0.515 4.475 3.960 0.000 0.000 0.243 212 G C 1.201 176.140 174.900 0.065 0.000 1.281 212 G CA 0.437 45.586 45.100 0.082 0.000 0.854 212 G HN 2.323 nan 8.290 nan 0.000 0.560 213 G N -0.126 108.691 108.800 0.028 0.000 2.184 213 G HA2 -0.245 3.716 3.960 0.000 0.000 0.264 213 G HA3 -0.245 3.716 3.960 0.000 0.000 0.264 213 G C 1.269 176.197 174.900 0.048 0.000 0.975 213 G CA 1.018 46.136 45.100 0.030 0.000 0.642 213 G HN 1.947 nan 8.290 nan 0.000 0.536 214 V N -2.356 117.586 119.914 0.045 0.000 2.970 214 V HA 0.494 4.614 4.120 0.000 0.000 0.260 214 V C 1.940 178.039 176.094 0.009 0.000 1.100 214 V CA 1.638 63.962 62.300 0.039 0.000 1.122 214 V CB -0.316 31.537 31.823 0.049 0.000 0.721 214 V HN 2.282 nan 8.190 nan 0.000 0.483 215 G N 0.127 108.935 108.800 0.012 0.000 2.141 215 G HA2 -0.198 3.762 3.960 0.000 0.000 0.164 215 G HA3 -0.198 3.762 3.960 0.000 0.000 0.164 215 G C 0.513 175.411 174.900 -0.003 0.000 1.009 215 G CA 0.270 45.381 45.100 0.018 0.000 0.677 215 G HN 0.470 nan 8.290 nan 0.000 0.508 216 K N 0.385 120.775 120.400 -0.016 0.000 2.026 216 K HA -0.044 4.276 4.320 0.000 0.000 0.208 216 K C 2.602 179.193 176.600 -0.015 0.000 1.048 216 K CA 1.724 57.997 56.287 -0.024 0.000 0.929 216 K CB -0.204 32.277 32.500 -0.031 0.000 0.713 216 K HN 0.328 nan 8.250 nan 0.000 0.439 217 S N 0.930 116.619 115.700 -0.019 0.000 2.355 217 S HA -0.114 4.356 4.470 0.000 0.000 0.222 217 S C 2.197 176.758 174.600 -0.065 0.000 1.031 217 S CA 1.125 59.302 58.200 -0.039 0.000 0.993 217 S CB -0.271 62.918 63.200 -0.017 0.000 0.859 217 S HN 0.432 nan 8.310 nan 0.000 0.453 218 A N 1.469 124.284 122.820 -0.009 0.000 1.948 218 A HA -0.115 4.205 4.320 0.000 0.000 0.220 218 A C 2.061 179.662 177.584 0.029 0.000 1.177 218 A CA 1.343 53.413 52.037 0.055 0.000 0.636 218 A CB -0.727 18.408 19.000 0.224 0.000 0.815 218 A HN 0.361 nan 8.150 nan 0.000 0.449 219 L N -0.359 120.874 121.223 0.018 0.000 1.994 219 L HA -0.117 4.223 4.340 0.000 0.000 0.208 219 L C 2.782 179.662 176.870 0.016 0.000 1.071 219 L CA 2.592 57.463 54.840 0.052 0.000 0.745 219 L CB -1.453 40.653 42.059 0.078 0.000 0.892 219 L HN 0.419 nan 8.230 nan 0.000 0.431 220 T N -0.347 114.173 114.554 -0.056 0.000 2.708 220 T HA -0.165 4.185 4.350 0.000 0.000 0.266 220 T C 2.029 176.402 174.700 -0.545 0.000 1.037 220 T CA 1.615 63.511 62.100 -0.339 0.000 1.146 220 T CB -0.281 68.344 68.868 -0.404 0.000 0.865 220 T HN 0.210 nan 8.240 nan 0.000 0.435 221 I N 0.776 121.067 120.570 -0.466 0.000 2.286 221 I HA -0.167 4.003 4.170 0.000 0.000 0.248 221 I C 2.956 178.833 176.117 -0.400 0.000 1.115 221 I CA 1.000 62.024 61.300 -0.460 0.000 1.392 221 I CB -0.338 37.443 38.000 -0.365 0.000 1.065 221 I HN 0.169 nan 8.210 nan 0.000 0.418 222 Q N 0.350 119.987 119.800 -0.271 0.000 2.050 222 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 222 Q C 2.276 178.152 176.000 -0.207 0.000 0.980 222 Q CA 1.626 57.317 55.803 -0.186 0.000 0.840 222 Q CB -0.439 28.246 28.738 -0.089 0.000 0.898 222 Q HN 0.407 nan 8.270 nan 0.000 0.424 223 L N 0.511 121.559 121.223 -0.292 0.000 1.994 223 L HA -0.169 4.171 4.340 0.000 0.000 0.208 223 L C 2.088 178.792 176.870 -0.276 0.000 1.071 223 L CA 1.534 56.159 54.840 -0.359 0.000 0.745 223 L CB -0.601 41.019 42.059 -0.731 0.000 0.892 223 L HN 0.126 nan 8.230 nan 0.000 0.431 224 I N -0.711 119.673 120.570 -0.310 0.000 2.233 224 I HA -0.207 3.963 4.170 0.000 0.000 0.243 224 I C 2.055 178.122 176.117 -0.082 0.000 1.093 224 I CA 1.404 62.597 61.300 -0.179 0.000 1.380 224 I CB -1.299 36.600 38.000 -0.168 0.000 1.067 224 I HN 0.478 nan 8.210 nan 0.000 0.413 225 Q N -0.045 119.695 119.800 -0.101 0.000 2.247 225 Q HA 0.103 4.443 4.340 0.000 0.000 0.211 225 Q C 0.027 176.061 176.000 0.058 0.000 0.861 225 Q CA -0.136 55.682 55.803 0.024 0.000 0.949 225 Q CB 0.112 28.927 28.738 0.128 0.000 1.115 225 Q HN 0.427 nan 8.270 nan 0.000 0.507 226 N N 1.290 119.964 118.700 -0.044 0.000 2.716 226 N HA -0.223 4.518 4.740 0.000 0.000 0.250 226 N C -1.097 174.465 175.510 0.087 0.000 1.033 226 N CA 0.989 54.038 53.050 -0.002 0.000 0.727 226 N CB -0.903 37.597 38.487 0.023 0.000 0.950 226 N HN 0.648 nan 8.380 nan 0.000 0.541 227 H N -2.600 116.485 119.070 0.025 0.000 3.008 227 H HA 0.667 5.223 4.556 0.000 0.000 0.354 227 H C -1.547 173.861 175.328 0.133 0.000 1.252 227 H CA -1.109 54.977 56.048 0.063 0.000 1.117 227 H CB 0.734 30.516 29.762 0.034 0.000 1.857 227 H HN 0.033 nan 8.280 nan 0.000 0.547 228 F N 1.936 121.974 119.950 0.146 0.000 2.581 228 F HA 0.612 5.139 4.527 0.000 0.000 0.311 228 F C -1.923 173.957 175.800 0.134 0.000 1.113 228 F CA -0.891 57.151 58.000 0.071 0.000 0.935 228 F CB 2.043 41.047 39.000 0.006 0.000 1.232 228 F HN 0.680 nan 8.300 nan 0.000 0.445 229 V N 5.707 125.209 119.914 -0.687 0.000 2.668 229 V HA 0.352 4.472 4.120 0.000 0.000 0.304 229 V C -1.448 174.196 176.094 -0.749 0.000 1.071 229 V CA -0.527 61.478 62.300 -0.491 0.000 0.894 229 V CB 1.634 33.364 31.823 -0.155 0.000 1.008 229 V HN 0.782 nan 8.190 nan 0.000 0.425 230 D N 5.728 125.834 120.400 -0.490 0.000 2.342 230 D HA 0.277 4.917 4.640 0.000 0.000 0.260 230 D C -0.347 175.876 176.300 -0.129 0.000 1.278 230 D CA 0.559 54.399 54.000 -0.266 0.000 0.910 230 D CB 0.415 41.204 40.800 -0.019 0.000 1.079 230 D HN 0.686 nan 8.370 nan 0.000 0.496 231 K N 3.656 123.990 120.400 -0.109 0.000 2.525 231 K HA 0.136 4.456 4.320 0.000 0.000 0.254 231 K C -1.624 175.009 176.600 0.055 0.000 0.934 231 K CA -0.880 55.399 56.287 -0.013 0.000 0.802 231 K CB 1.341 33.817 32.500 -0.040 0.000 1.295 231 K HN 0.228 nan 8.250 nan 0.000 0.433 232 Y N 3.444 123.735 120.300 -0.015 0.000 2.452 232 Y HA 0.300 4.851 4.550 0.000 0.000 0.348 232 Y C -1.046 174.859 175.900 0.009 0.000 0.985 232 Y CA 0.216 58.319 58.100 0.005 0.000 1.214 232 Y CB 0.805 39.273 38.460 0.014 0.000 1.136 232 Y HN 0.620 nan 8.280 nan 0.000 0.523 233 D N 7.783 128.060 120.400 -0.205 0.000 2.445 233 D HA 0.279 4.919 4.640 0.000 0.000 0.236 233 D C -2.929 173.260 176.300 -0.185 0.000 1.315 233 D CA -1.281 52.645 54.000 -0.124 0.000 0.924 233 D CB 0.933 41.717 40.800 -0.026 0.000 1.447 233 D HN 0.296 nan 8.370 nan 0.000 0.532 234 P HA 0.169 nan 4.420 nan 0.000 0.265 234 P C -0.371 176.898 177.300 -0.052 0.000 1.193 234 P CA 0.073 63.083 63.100 -0.150 0.000 0.765 234 P CB 0.728 32.367 31.700 -0.101 0.000 0.823 235 T N 2.636 117.170 114.554 -0.033 0.000 2.909 235 T HA 0.300 4.650 4.350 0.000 0.000 0.286 235 T C 1.458 176.115 174.700 -0.073 0.000 1.002 235 T CA -0.296 61.782 62.100 -0.037 0.000 1.074 235 T CB 0.833 69.688 68.868 -0.022 0.000 0.984 235 T HN 0.251 nan 8.240 nan 0.000 0.495 236 I N 0.520 120.979 120.570 -0.185 0.000 2.899 236 I HA 0.267 4.437 4.170 0.000 0.000 0.257 236 I C 0.879 176.790 176.117 -0.344 0.000 1.115 236 I CA 0.402 61.403 61.300 -0.499 0.000 1.451 236 I CB 0.482 38.155 38.000 -0.546 0.000 1.251 236 I HN 0.597 nan 8.210 nan 0.000 0.456 237 E N 1.276 121.359 120.200 -0.195 0.000 3.397 237 E HA 0.105 4.455 4.350 0.000 0.000 0.380 237 E C -1.969 174.577 176.600 -0.089 0.000 0.989 237 E CA -0.321 56.007 56.400 -0.119 0.000 0.783 237 E CB 1.027 30.664 29.700 -0.106 0.000 1.334 237 E HN 0.009 nan 8.360 nan 0.000 0.457 238 D N 1.565 121.936 120.400 -0.048 0.000 2.269 238 D HA 0.443 5.083 4.640 0.000 0.000 0.244 238 D C -0.984 175.289 176.300 -0.045 0.000 0.992 238 D CA -0.404 53.560 54.000 -0.060 0.000 0.894 238 D CB 2.144 42.971 40.800 0.044 0.000 1.248 238 D HN 0.178 nan 8.370 nan 0.000 0.468 239 S N 0.745 116.323 115.700 -0.203 0.000 2.557 239 S HA 0.621 5.091 4.470 0.000 0.000 0.291 239 S C -1.659 172.766 174.600 -0.293 0.000 1.116 239 S CA -0.554 57.575 58.200 -0.119 0.000 0.992 239 S CB 0.267 63.413 63.200 -0.090 0.000 1.028 239 S HN 0.285 nan 8.310 nan 0.000 0.484 240 Y N 1.843 122.117 120.300 -0.043 0.000 2.633 240 Y HA 0.734 5.284 4.550 0.000 0.000 0.339 240 Y C 0.367 176.242 175.900 -0.041 0.000 1.045 240 Y CA -1.062 57.010 58.100 -0.047 0.000 1.098 240 Y CB 1.624 40.042 38.460 -0.071 0.000 1.296 240 Y HN 0.648 nan 8.280 nan 0.000 0.494 241 R N 1.311 121.888 120.500 0.129 0.000 2.626 241 R HA 0.568 4.908 4.340 0.000 0.000 0.274 241 R C -1.943 174.386 176.300 0.048 0.000 1.031 241 R CA -0.960 55.178 56.100 0.065 0.000 0.898 241 R CB 2.049 32.369 30.300 0.034 0.000 1.222 241 R HN 0.767 nan 8.270 nan 0.000 0.455 242 K N 2.488 122.907 120.400 0.033 0.000 2.571 242 K HA 0.118 4.439 4.320 0.000 0.000 0.252 242 K C -1.777 174.838 176.600 0.025 0.000 0.956 242 K CA -0.531 55.768 56.287 0.020 0.000 0.822 242 K CB 2.175 34.675 32.500 -0.001 0.000 1.286 242 K HN 0.618 nan 8.250 nan 0.000 0.439 243 Q N 3.548 123.357 119.800 0.016 0.000 2.294 243 Q HA 0.422 4.762 4.340 0.000 0.000 0.257 243 Q C -1.343 174.654 176.000 -0.006 0.000 0.955 243 Q CA -0.510 55.300 55.803 0.012 0.000 0.936 243 Q CB 1.203 29.946 28.738 0.007 0.000 1.188 243 Q HN 0.374 nan 8.270 nan 0.000 0.420 244 V N 3.816 123.715 119.914 -0.024 0.000 2.888 244 V HA 0.340 4.460 4.120 0.000 0.000 0.309 244 V C -0.659 175.366 176.094 -0.116 0.000 1.114 244 V CA -0.966 61.282 62.300 -0.088 0.000 0.940 244 V CB 2.222 33.948 31.823 -0.162 0.000 1.021 244 V HN 0.547 nan 8.190 nan 0.000 0.426 245 V N 5.246 125.081 119.914 -0.133 0.000 2.406 245 V HA 0.465 4.585 4.120 0.000 0.000 0.272 245 V C -0.201 175.774 176.094 -0.197 0.000 1.043 245 V CA -0.026 62.204 62.300 -0.116 0.000 0.915 245 V CB 1.010 32.787 31.823 -0.077 0.000 0.988 245 V HN 0.635 nan 8.190 nan 0.000 0.466 246 I N 4.356 124.822 120.570 -0.174 0.000 2.439 246 I HA 0.417 4.587 4.170 0.000 0.000 0.283 246 I C -0.291 175.764 176.117 -0.104 0.000 1.023 246 I CA -0.557 60.615 61.300 -0.212 0.000 1.100 246 I CB 1.663 39.495 38.000 -0.280 0.000 1.238 246 I HN 0.559 nan 8.210 nan 0.000 0.445 247 D N 5.497 125.848 120.400 -0.081 0.000 2.723 247 D HA -0.192 4.448 4.640 0.000 0.000 0.236 247 D C 1.056 177.341 176.300 -0.026 0.000 1.138 247 D CA 1.617 55.593 54.000 -0.040 0.000 0.676 247 D CB -0.857 39.928 40.800 -0.025 0.000 1.069 247 D HN 1.148 nan 8.370 nan 0.000 0.430 248 G N 0.018 108.799 108.800 -0.032 0.000 2.527 248 G HA2 -0.332 3.628 3.960 0.000 0.000 0.218 248 G HA3 -0.332 3.628 3.960 0.000 0.000 0.218 248 G C 0.143 175.035 174.900 -0.015 0.000 1.177 248 G CA 0.475 45.564 45.100 -0.019 0.000 0.695 248 G HN 0.706 nan 8.290 nan 0.000 0.517 249 E N 1.871 122.068 120.200 -0.005 0.000 2.313 249 E HA 0.525 4.875 4.350 0.000 0.000 0.276 249 E C 0.380 176.983 176.600 0.006 0.000 1.031 249 E CA 0.009 56.415 56.400 0.010 0.000 0.857 249 E CB 0.767 30.490 29.700 0.039 0.000 1.040 249 E HN 0.554 nan 8.360 nan 0.000 0.408 250 T N 0.937 115.496 114.554 0.008 0.000 2.884 250 T HA 0.390 4.740 4.350 0.000 0.000 0.298 250 T C 0.026 174.752 174.700 0.043 0.000 0.998 250 T CA -0.847 61.256 62.100 0.005 0.000 1.124 250 T CB 0.269 69.137 68.868 -0.000 0.000 0.931 250 T HN 0.564 nan 8.240 nan 0.000 0.531 251 C N 3.193 122.526 119.300 0.056 0.000 2.779 251 C HA 0.634 5.094 4.460 0.000 0.000 0.314 251 C C -0.002 175.052 174.990 0.107 0.000 1.231 251 C CA -1.173 57.933 59.018 0.147 0.000 1.652 251 C CB 1.124 29.017 27.740 0.256 0.000 2.198 251 C HN 0.989 nan 8.230 nan 0.000 0.483 252 L N 2.538 123.837 121.223 0.126 0.000 2.313 252 L HA 0.411 4.751 4.340 0.000 0.000 0.273 252 L C -1.209 175.742 176.870 0.135 0.000 1.028 252 L CA -0.400 54.489 54.840 0.083 0.000 0.871 252 L CB 0.505 42.582 42.059 0.031 0.000 1.242 252 L HN 0.570 nan 8.230 nan 0.000 0.434 253 L N 4.058 125.353 121.223 0.120 0.000 2.325 253 L HA 0.225 4.565 4.340 0.000 0.000 0.284 253 L C -0.433 176.487 176.870 0.084 0.000 1.089 253 L CA 0.258 55.173 54.840 0.125 0.000 0.836 253 L CB 0.838 42.951 42.059 0.090 0.000 1.184 253 L HN 0.418 nan 8.230 nan 0.000 0.444 254 D N 4.657 125.110 120.400 0.089 0.000 2.412 254 D HA 0.423 5.063 4.640 0.000 0.000 0.224 254 D C -0.300 176.037 176.300 0.062 0.000 1.093 254 D CA 0.079 54.117 54.000 0.062 0.000 0.850 254 D CB 0.888 41.715 40.800 0.044 0.000 1.046 254 D HN 0.269 nan 8.370 nan 0.000 0.507 255 I N 2.734 123.349 120.570 0.075 0.000 2.330 255 I HA 0.242 4.412 4.170 0.000 0.000 0.289 255 I C -0.662 175.517 176.117 0.104 0.000 1.001 255 I CA -1.016 60.334 61.300 0.084 0.000 1.193 255 I CB 1.315 39.347 38.000 0.054 0.000 1.345 255 I HN 0.117 nan 8.210 nan 0.000 0.461 256 L N 6.648 127.894 121.223 0.039 0.000 2.264 256 L HA 0.370 4.710 4.340 0.000 0.000 0.287 256 L C -0.381 176.475 176.870 -0.024 0.000 1.039 256 L CA -0.055 54.784 54.840 -0.002 0.000 0.829 256 L CB 0.794 42.810 42.059 -0.071 0.000 1.211 256 L HN 0.440 nan 8.230 nan 0.000 0.427 257 D N 3.171 123.599 120.400 0.047 0.000 2.339 257 D HA 0.256 4.896 4.640 0.000 0.000 0.241 257 D C 0.134 176.407 176.300 -0.046 0.000 1.183 257 D CA -0.058 53.960 54.000 0.030 0.000 0.859 257 D CB 0.838 41.725 40.800 0.146 0.000 1.067 257 D HN 0.650 nan 8.370 nan 0.000 0.484 258 T N 0.634 115.121 114.554 -0.111 0.000 2.849 258 T HA 0.707 5.057 4.350 0.000 0.000 0.276 258 T C 0.269 174.963 174.700 -0.010 0.000 0.971 258 T CA -0.933 61.091 62.100 -0.127 0.000 0.949 258 T CB 1.222 69.904 68.868 -0.310 0.000 1.093 258 T HN 0.356 nan 8.240 nan 0.000 0.545 259 A N -0.037 122.822 122.820 0.066 0.000 2.328 259 A HA 0.630 4.950 4.320 0.000 0.000 0.284 259 A C 1.390 179.091 177.584 0.194 0.000 1.160 259 A CA -0.266 51.850 52.037 0.131 0.000 0.818 259 A CB 0.173 19.301 19.000 0.213 0.000 1.087 259 A HN 1.124 nan 8.150 nan 0.000 0.504 260 G N 0.969 109.861 108.800 0.153 0.000 2.453 260 G HA2 0.054 4.015 3.960 0.000 0.000 0.215 260 G HA3 0.054 4.015 3.960 0.000 0.000 0.215 260 G C 0.626 175.646 174.900 0.199 0.000 1.147 260 G CA 0.034 45.239 45.100 0.175 0.000 0.802 260 G HN 0.794 nan 8.290 nan 0.000 0.535 261 Q N 0.780 120.687 119.800 0.179 0.000 2.315 261 Q HA 0.072 4.412 4.340 0.000 0.000 0.289 261 Q C 0.634 176.719 176.000 0.141 0.000 1.044 261 Q CA -0.110 55.785 55.803 0.152 0.000 0.920 261 Q CB 0.838 29.672 28.738 0.160 0.000 1.214 261 Q HN 0.228 nan 8.270 nan 0.000 0.392 262 E N 2.133 122.380 120.200 0.078 0.000 2.472 262 E HA -0.167 4.183 4.350 0.000 0.000 0.200 262 E C 0.945 177.524 176.600 -0.034 0.000 1.046 262 E CA 0.512 56.934 56.400 0.035 0.000 0.871 262 E CB 0.240 29.948 29.700 0.013 0.000 0.806 262 E HN 0.553 nan 8.360 nan 0.000 0.533 263 E N -0.118 120.019 120.200 -0.106 0.000 2.118 263 E HA -0.172 4.178 4.350 0.000 0.000 0.195 263 E C 0.670 176.939 176.600 -0.553 0.000 0.992 263 E CA 0.992 57.174 56.400 -0.363 0.000 0.804 263 E CB -0.121 29.260 29.700 -0.531 0.000 0.741 263 E HN 0.451 nan 8.360 nan 0.000 0.458 264 Y N -0.054 120.285 120.300 0.065 0.000 2.708 264 Y HA 0.217 4.767 4.550 0.000 0.000 0.287 264 Y C 1.847 177.798 175.900 0.085 0.000 1.145 264 Y CA -0.282 57.865 58.100 0.078 0.000 1.249 264 Y CB 0.343 38.862 38.460 0.098 0.000 1.152 264 Y HN -0.139 nan 8.280 nan 0.000 0.532 265 S N 0.601 116.361 115.700 0.101 0.000 2.402 265 S HA -0.293 4.177 4.470 0.000 0.000 0.233 265 S C 2.342 176.960 174.600 0.029 0.000 1.030 265 S CA 1.449 59.684 58.200 0.058 0.000 1.003 265 S CB -0.217 62.980 63.200 -0.006 0.000 0.813 265 S HN 0.642 nan 8.310 nan 0.000 0.477 266 A N 1.130 123.972 122.820 0.037 0.000 2.015 266 A HA 0.033 4.353 4.320 0.000 0.000 0.219 266 A C 2.006 179.603 177.584 0.022 0.000 1.163 266 A CA 1.081 53.128 52.037 0.016 0.000 0.646 266 A CB -0.557 18.457 19.000 0.023 0.000 0.806 266 A HN 0.528 nan 8.150 nan 0.000 0.448 267 M N -1.007 118.647 119.600 0.090 0.000 2.476 267 M HA -0.072 4.408 4.480 0.000 0.000 0.262 267 M C 2.069 178.324 176.300 -0.075 0.000 1.079 267 M CA 0.830 56.196 55.300 0.109 0.000 1.104 267 M CB -0.245 32.507 32.600 0.253 0.000 1.409 267 M HN 0.346 nan 8.290 nan 0.000 0.467 268 R N 0.648 121.004 120.500 -0.241 0.000 2.103 268 R HA -0.185 4.155 4.340 0.000 0.000 0.242 268 R C 1.641 177.535 176.300 -0.677 0.000 1.142 268 R CA 1.862 57.484 56.100 -0.797 0.000 0.960 268 R CB -0.574 29.502 30.300 -0.373 0.000 0.858 268 R HN 0.329 nan 8.270 nan 0.000 0.439 269 D N 0.159 120.376 120.400 -0.306 0.000 2.116 269 D HA -0.208 4.433 4.640 0.000 0.000 0.193 269 D C 2.001 178.221 176.300 -0.134 0.000 0.998 269 D CA 1.328 55.215 54.000 -0.187 0.000 0.836 269 D CB 0.058 40.795 40.800 -0.104 0.000 0.951 269 D HN 0.212 nan 8.370 nan 0.000 0.449 270 Q N -1.244 118.499 119.800 -0.094 0.000 2.083 270 Q HA -0.179 4.161 4.340 0.000 0.000 0.198 270 Q C 2.049 178.101 176.000 0.087 0.000 0.969 270 Q CA 1.149 56.957 55.803 0.007 0.000 0.838 270 Q CB -0.120 28.644 28.738 0.044 0.000 0.900 270 Q HN 0.575 nan 8.270 nan 0.000 0.436 271 Y N -1.488 118.876 120.300 0.107 0.000 2.439 271 Y HA 0.070 4.620 4.550 0.000 0.000 0.292 271 Y C 1.666 177.706 175.900 0.234 0.000 1.130 271 Y CA 0.669 58.852 58.100 0.139 0.000 1.254 271 Y CB -0.492 38.049 38.460 0.135 0.000 1.000 271 Y HN 0.024 nan 8.280 nan 0.000 0.554 272 M N 1.113 120.832 119.600 0.198 0.000 2.156 272 M HA -0.088 4.392 4.480 0.000 0.000 0.264 272 M C 2.392 178.895 176.300 0.340 0.000 1.067 272 M CA 1.933 57.430 55.300 0.328 0.000 1.131 272 M CB -0.153 32.392 32.600 -0.091 0.000 1.368 272 M HN 0.388 nan 8.290 nan 0.000 0.416 273 R N -0.460 120.136 120.500 0.160 0.000 2.189 273 R HA -0.029 4.311 4.340 0.000 0.000 0.218 273 R C 1.769 178.161 176.300 0.153 0.000 1.074 273 R CA 1.760 57.940 56.100 0.133 0.000 0.991 273 R CB -1.054 29.284 30.300 0.063 0.000 0.883 273 R HN 0.367 nan 8.270 nan 0.000 0.457 274 T N -2.112 112.543 114.554 0.169 0.000 3.035 274 T HA 0.142 4.492 4.350 0.000 0.000 0.259 274 T C 1.194 175.956 174.700 0.105 0.000 1.078 274 T CA 0.204 62.379 62.100 0.126 0.000 1.132 274 T CB -0.042 68.894 68.868 0.112 0.000 0.900 274 T HN 0.299 nan 8.240 nan 0.000 0.480 275 G N 0.788 109.672 108.800 0.140 0.000 2.406 275 G HA2 0.331 4.291 3.960 0.000 0.000 0.251 275 G HA3 0.331 4.291 3.960 0.000 0.000 0.251 275 G C 0.315 175.105 174.900 -0.183 0.000 1.271 275 G CA -0.470 44.561 45.100 -0.115 0.000 0.859 275 G HN 0.441 nan 8.290 nan 0.000 0.540 276 E N 1.389 121.466 120.200 -0.205 0.000 2.102 276 E HA 0.093 4.443 4.350 0.000 0.000 0.190 276 E C 1.371 177.861 176.600 -0.184 0.000 0.971 276 E CA 0.625 56.964 56.400 -0.102 0.000 0.821 276 E CB 0.373 30.077 29.700 0.007 0.000 0.777 276 E HN 0.519 nan 8.360 nan 0.000 0.460 277 G N 0.207 108.798 108.800 -0.350 0.000 2.571 277 G HA2 0.541 4.501 3.960 0.000 0.000 0.304 277 G HA3 0.541 4.501 3.960 0.000 0.000 0.304 277 G C -1.380 173.191 174.900 -0.548 0.000 1.314 277 G CA -0.620 44.323 45.100 -0.261 0.000 0.975 277 G HN -0.064 nan 8.290 nan 0.000 0.485 278 F N 0.344 120.290 119.950 -0.007 0.000 2.529 278 F HA 0.459 4.986 4.527 0.000 0.000 0.320 278 F C -0.260 175.506 175.800 -0.057 0.000 1.118 278 F CA -0.875 57.118 58.000 -0.011 0.000 0.915 278 F CB 2.527 41.538 39.000 0.018 0.000 1.161 278 F HN 0.229 nan 8.300 nan 0.000 0.445 279 L N 4.135 125.381 121.223 0.038 0.000 2.270 279 L HA 0.417 4.757 4.340 0.000 0.000 0.286 279 L C -0.812 176.036 176.870 -0.037 0.000 1.059 279 L CA -0.239 54.545 54.840 -0.093 0.000 0.839 279 L CB 0.134 42.011 42.059 -0.303 0.000 1.221 279 L HN 0.704 nan 8.230 nan 0.000 0.431 280 C N 4.867 124.175 119.300 0.013 0.000 2.289 280 C HA 0.440 4.900 4.460 0.000 0.000 0.340 280 C C 0.477 175.493 174.990 0.044 0.000 1.152 280 C CA -1.002 58.027 59.018 0.019 0.000 1.650 280 C CB -0.745 27.037 27.740 0.070 0.000 2.203 280 C HN 0.484 nan 8.230 nan 0.000 0.511 281 V N 4.923 124.822 119.914 -0.024 0.000 2.617 281 V HA 0.737 4.857 4.120 0.000 0.000 0.298 281 V C -0.150 176.018 176.094 0.124 0.000 1.048 281 V CA -0.378 61.915 62.300 -0.012 0.000 0.964 281 V CB 1.175 32.941 31.823 -0.095 0.000 1.004 281 V HN 0.759 nan 8.190 nan 0.000 0.466 282 F N 1.291 121.270 119.950 0.047 0.000 2.686 282 F HA 0.934 5.461 4.527 0.000 0.000 0.311 282 F C -0.422 175.437 175.800 0.098 0.000 1.128 282 F CA -1.305 56.758 58.000 0.104 0.000 0.946 282 F CB 1.338 40.468 39.000 0.216 0.000 1.336 282 F HN 0.635 nan 8.300 nan 0.000 0.457 283 A N 2.044 124.972 122.820 0.182 0.000 2.305 283 A HA 0.611 4.932 4.320 0.000 0.000 0.322 283 A C 0.532 178.222 177.584 0.178 0.000 1.187 283 A CA -0.469 51.588 52.037 0.034 0.000 0.825 283 A CB 0.442 19.489 19.000 0.078 0.000 1.164 283 A HN 1.176 nan 8.150 nan 0.000 0.498 284 I N 0.491 121.079 120.570 0.029 0.000 3.083 284 I HA -0.071 4.099 4.170 0.000 0.000 0.273 284 I C 0.946 177.125 176.117 0.104 0.000 1.297 284 I CA 1.358 62.732 61.300 0.123 0.000 1.452 284 I CB -0.540 37.480 38.000 0.034 0.000 1.078 284 I HN 0.539 nan 8.210 nan 0.000 0.484 285 N N 0.451 119.205 118.700 0.090 0.000 2.234 285 N HA 0.089 4.829 4.740 0.000 0.000 0.227 285 N C -0.322 175.246 175.510 0.097 0.000 1.151 285 N CA -0.084 53.010 53.050 0.073 0.000 0.865 285 N CB -0.321 38.195 38.487 0.050 0.000 1.066 285 N HN 0.369 nan 8.380 nan 0.000 0.515 286 N N 0.200 118.987 118.700 0.146 0.000 2.609 286 N HA 0.213 4.953 4.740 0.000 0.000 0.268 286 N C -0.015 175.616 175.510 0.201 0.000 1.106 286 N CA -0.158 52.988 53.050 0.160 0.000 0.823 286 N CB 1.250 39.839 38.487 0.170 0.000 1.263 286 N HN -0.099 nan 8.380 nan 0.000 0.533 287 T N 1.599 116.241 114.554 0.147 0.000 2.788 287 T HA -0.113 4.237 4.350 0.000 0.000 0.268 287 T C 1.583 176.393 174.700 0.182 0.000 1.044 287 T CA 1.080 63.271 62.100 0.151 0.000 1.139 287 T CB 0.193 69.117 68.868 0.092 0.000 0.867 287 T HN 0.470 nan 8.240 nan 0.000 0.454 288 K N 1.220 121.706 120.400 0.144 0.000 2.148 288 K HA -0.109 4.211 4.320 0.000 0.000 0.204 288 K C 2.563 179.260 176.600 0.160 0.000 1.050 288 K CA 1.450 57.813 56.287 0.125 0.000 0.942 288 K CB -0.130 32.430 32.500 0.099 0.000 0.724 288 K HN 0.449 nan 8.250 nan 0.000 0.446 289 S N -0.009 115.817 115.700 0.211 0.000 2.402 289 S HA -0.152 4.318 4.470 0.000 0.000 0.229 289 S C 1.842 176.608 174.600 0.277 0.000 1.021 289 S CA 0.617 58.970 58.200 0.254 0.000 0.974 289 S CB -0.545 62.828 63.200 0.288 0.000 0.800 289 S HN 0.399 nan 8.310 nan 0.000 0.484 290 F N 2.727 122.716 119.950 0.065 0.000 2.186 290 F HA 0.102 4.629 4.527 0.000 0.000 0.299 290 F C 2.212 178.032 175.800 0.033 0.000 1.090 290 F CA 1.485 59.352 58.000 -0.220 0.000 1.307 290 F CB -0.419 38.348 39.000 -0.388 0.000 1.019 290 F HN 0.230 nan 8.300 nan 0.000 0.489 291 E N -0.247 119.967 120.200 0.025 0.000 2.106 291 E HA -0.193 4.157 4.350 0.000 0.000 0.192 291 E C 1.704 178.317 176.600 0.022 0.000 0.984 291 E CA 1.247 57.581 56.400 -0.110 0.000 0.806 291 E CB -0.223 29.436 29.700 -0.067 0.000 0.750 291 E HN 0.402 nan 8.360 nan 0.000 0.458 292 D N 0.756 121.222 120.400 0.110 0.000 2.178 292 D HA -0.118 4.522 4.640 0.000 0.000 0.202 292 D C 1.787 178.266 176.300 0.299 0.000 0.974 292 D CA 0.502 54.614 54.000 0.186 0.000 0.841 292 D CB -0.096 40.854 40.800 0.249 0.000 0.953 292 D HN 0.087 nan 8.370 nan 0.000 0.478 293 I N 0.864 121.569 120.570 0.225 0.000 2.567 293 I HA -0.227 3.943 4.170 0.000 0.000 0.257 293 I C 1.584 177.771 176.117 0.116 0.000 1.184 293 I CA 1.321 62.723 61.300 0.171 0.000 1.451 293 I CB -0.222 37.795 38.000 0.028 0.000 1.089 293 I HN -0.006 nan 8.210 nan 0.000 0.441 294 H N -1.016 118.042 119.070 -0.021 0.000 2.326 294 H HA -0.140 4.416 4.556 0.000 0.000 0.301 294 H C 2.113 177.439 175.328 -0.003 0.000 1.081 294 H CA 1.646 57.703 56.048 0.014 0.000 1.334 294 H CB -0.359 29.373 29.762 -0.051 0.000 1.385 294 H HN 0.288 nan 8.280 nan 0.000 0.504 295 Q N 0.024 119.902 119.800 0.130 0.000 2.096 295 Q HA -0.169 4.172 4.340 0.000 0.000 0.204 295 Q C 1.678 177.642 176.000 -0.061 0.000 0.982 295 Q CA 1.610 57.409 55.803 -0.008 0.000 0.850 295 Q CB -0.487 28.208 28.738 -0.072 0.000 0.901 295 Q HN 0.558 nan 8.270 nan 0.000 0.422 296 Y N -0.080 120.204 120.300 -0.027 0.000 2.145 296 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 296 Y C 2.502 178.319 175.900 -0.138 0.000 1.145 296 Y CA 1.747 59.815 58.100 -0.054 0.000 1.148 296 Y CB -0.216 38.242 38.460 -0.003 0.000 0.981 296 Y HN 0.086 nan 8.280 nan 0.000 0.507 297 R N 1.260 121.761 120.500 0.002 0.000 2.091 297 R HA -0.201 4.139 4.340 0.000 0.000 0.238 297 R C 1.754 177.919 176.300 -0.226 0.000 1.136 297 R CA 2.109 58.084 56.100 -0.209 0.000 0.959 297 R CB -0.391 29.642 30.300 -0.445 0.000 0.856 297 R HN 0.498 nan 8.270 nan 0.000 0.437 298 E N 0.095 120.202 120.200 -0.155 0.000 2.051 298 E HA -0.235 4.115 4.350 0.000 0.000 0.192 298 E C 2.102 178.621 176.600 -0.134 0.000 0.991 298 E CA 1.262 57.584 56.400 -0.130 0.000 0.799 298 E CB -0.154 29.500 29.700 -0.076 0.000 0.748 298 E HN 0.443 nan 8.360 nan 0.000 0.449 299 Q N 0.718 120.434 119.800 -0.140 0.000 2.084 299 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 299 Q C 2.173 178.065 176.000 -0.181 0.000 0.978 299 Q CA 1.198 56.907 55.803 -0.156 0.000 0.844 299 Q CB -0.008 28.619 28.738 -0.187 0.000 0.898 299 Q HN 0.291 nan 8.270 nan 0.000 0.426 300 I N 0.522 120.954 120.570 -0.230 0.000 2.142 300 I HA -0.294 3.876 4.170 0.000 0.000 0.240 300 I C 2.575 178.543 176.117 -0.248 0.000 1.078 300 I CA 1.340 62.433 61.300 -0.345 0.000 1.343 300 I CB -0.360 37.289 38.000 -0.584 0.000 1.046 300 I HN 0.187 nan 8.210 nan 0.000 0.405 301 K N 1.052 121.328 120.400 -0.206 0.000 2.063 301 K HA -0.253 4.067 4.320 0.000 0.000 0.208 301 K C 2.384 178.924 176.600 -0.100 0.000 1.048 301 K CA 1.580 57.782 56.287 -0.141 0.000 0.928 301 K CB -0.081 32.335 32.500 -0.140 0.000 0.713 301 K HN 0.142 nan 8.250 nan 0.000 0.442 302 R N 0.176 120.613 120.500 -0.104 0.000 2.062 302 R HA -0.103 4.237 4.340 0.000 0.000 0.231 302 R C 2.092 178.350 176.300 -0.070 0.000 1.136 302 R CA 1.540 57.593 56.100 -0.079 0.000 0.948 302 R CB -0.212 30.039 30.300 -0.082 0.000 0.845 302 R HN 0.048 nan 8.270 nan 0.000 0.430 303 V N 1.819 121.679 119.914 -0.089 0.000 2.295 303 V HA -0.249 3.871 4.120 0.000 0.000 0.246 303 V C 2.342 178.410 176.094 -0.042 0.000 1.049 303 V CA 1.774 64.030 62.300 -0.073 0.000 1.024 303 V CB -0.444 31.320 31.823 -0.099 0.000 0.648 303 V HN 0.299 nan 8.190 nan 0.000 0.447 304 K N -0.530 119.844 120.400 -0.045 0.000 2.211 304 K HA -0.129 4.191 4.320 0.000 0.000 0.203 304 K C 0.979 177.581 176.600 0.003 0.000 1.050 304 K CA 1.070 57.355 56.287 -0.004 0.000 0.945 304 K CB -0.583 31.917 32.500 -0.001 0.000 0.732 304 K HN 0.607 nan 8.250 nan 0.000 0.451 305 D N 0.141 120.532 120.400 -0.016 0.000 2.716 305 D HA -0.144 4.497 4.640 0.000 0.000 0.239 305 D C -1.284 175.021 176.300 0.008 0.000 1.125 305 D CA 0.712 54.708 54.000 -0.008 0.000 0.681 305 D CB -1.057 39.742 40.800 -0.001 0.000 1.070 305 D HN 0.096 nan 8.370 nan 0.000 0.432 306 S N -0.118 115.585 115.700 0.005 0.000 2.566 306 S HA 0.433 4.904 4.470 0.000 0.000 0.273 306 S C -0.377 174.230 174.600 0.011 0.000 1.157 306 S CA -0.618 57.598 58.200 0.027 0.000 0.938 306 S CB 1.305 64.543 63.200 0.063 0.000 1.087 306 S HN 0.091 nan 8.310 nan 0.000 0.474 307 D N 2.392 122.804 120.400 0.019 0.000 2.370 307 D HA 0.238 4.878 4.640 0.000 0.000 0.230 307 D C -0.720 175.598 176.300 0.031 0.000 1.143 307 D CA 0.205 54.210 54.000 0.009 0.000 0.834 307 D CB 0.329 41.135 40.800 0.010 0.000 0.944 307 D HN 0.445 nan 8.370 nan 0.000 0.504 308 D N 0.670 121.106 120.400 0.059 0.000 2.381 308 D HA 0.149 4.789 4.640 0.000 0.000 0.245 308 D C -1.716 174.640 176.300 0.093 0.000 1.297 308 D CA -0.493 53.571 54.000 0.107 0.000 0.931 308 D CB 0.827 41.725 40.800 0.164 0.000 1.334 308 D HN -0.143 nan 8.370 nan 0.000 0.535 309 V N 3.482 123.395 119.914 -0.002 0.000 2.531 309 V HA 0.668 4.788 4.120 0.000 0.000 0.301 309 V C -2.470 173.604 176.094 -0.034 0.000 1.034 309 V CA -2.238 60.009 62.300 -0.087 0.000 0.865 309 V CB 2.060 33.875 31.823 -0.013 0.000 0.995 309 V HN 0.297 nan 8.190 nan 0.000 0.424 310 P HA 0.208 nan 4.420 nan 0.000 0.260 310 P C -0.667 176.697 177.300 0.107 0.000 1.172 310 P CA 0.619 63.724 63.100 0.008 0.000 0.760 310 P CB 0.155 31.837 31.700 -0.030 0.000 0.773 311 M N 2.548 122.198 119.600 0.084 0.000 2.562 311 M HA 0.425 4.905 4.480 0.000 0.000 0.281 311 M C -2.059 174.284 176.300 0.072 0.000 1.195 311 M CA -0.749 54.613 55.300 0.104 0.000 0.888 311 M CB 2.062 34.713 32.600 0.084 0.000 1.731 311 M HN -0.069 nan 8.290 nan 0.000 0.493 312 V N 3.524 123.474 119.914 0.059 0.000 2.668 312 V HA 0.429 4.549 4.120 0.000 0.000 0.304 312 V C -1.143 174.996 176.094 0.075 0.000 1.071 312 V CA -0.784 61.544 62.300 0.046 0.000 0.894 312 V CB 1.892 33.695 31.823 -0.034 0.000 1.008 312 V HN 0.760 nan 8.190 nan 0.000 0.425 313 L N 6.395 127.721 121.223 0.171 0.000 2.313 313 L HA 0.567 4.907 4.340 0.000 0.000 0.282 313 L C -0.355 176.648 176.870 0.223 0.000 1.092 313 L CA 0.522 55.536 54.840 0.290 0.000 0.831 313 L CB 1.210 43.540 42.059 0.451 0.000 1.159 313 L HN 0.476 nan 8.230 nan 0.000 0.442 314 V N 4.865 124.852 119.914 0.121 0.000 2.409 314 V HA 0.551 4.671 4.120 0.000 0.000 0.291 314 V C 0.635 176.524 176.094 -0.342 0.000 1.020 314 V CA -0.428 61.793 62.300 -0.132 0.000 0.848 314 V CB 1.366 33.060 31.823 -0.215 0.000 0.990 314 V HN 0.890 nan 8.190 nan 0.000 0.430 315 G N 3.208 111.715 108.800 -0.488 0.000 2.922 315 G HA2 0.284 4.244 3.960 0.000 0.000 0.335 315 G HA3 0.284 4.244 3.960 0.000 0.000 0.335 315 G C -0.160 174.429 174.900 -0.519 0.000 1.016 315 G CA -0.344 44.254 45.100 -0.836 0.000 1.306 315 G HN 0.614 nan 8.290 nan 0.000 0.465 316 N N 1.223 119.640 118.700 -0.471 0.000 2.424 316 N HA 0.202 4.942 4.740 0.000 0.000 0.257 316 N C 0.870 176.260 175.510 -0.200 0.000 1.250 316 N CA -0.153 52.734 53.050 -0.271 0.000 0.946 316 N CB 0.370 38.738 38.487 -0.197 0.000 1.175 316 N HN 0.491 nan 8.380 nan 0.000 0.477 317 K N -0.480 119.833 120.400 -0.145 0.000 3.291 317 K HA -0.185 4.135 4.320 0.000 0.000 0.290 317 K C 0.876 177.418 176.600 -0.097 0.000 1.235 317 K CA 0.793 57.018 56.287 -0.103 0.000 0.848 317 K CB -2.627 29.840 32.500 -0.055 0.000 1.295 317 K HN 0.719 nan 8.250 nan 0.000 0.497 318 C N -0.193 119.036 119.300 -0.119 0.000 2.443 318 C HA -0.061 4.399 4.460 0.000 0.000 0.290 318 C C 2.002 176.945 174.990 -0.079 0.000 1.476 318 C CA 0.750 59.711 59.018 -0.094 0.000 1.772 318 C CB -0.648 27.027 27.740 -0.108 0.000 1.714 318 C HN 0.564 nan 8.230 nan 0.000 0.562 319 D N 0.452 120.797 120.400 -0.091 0.000 2.317 319 D HA -0.034 4.606 4.640 0.000 0.000 0.211 319 D C 0.667 176.933 176.300 -0.056 0.000 0.966 319 D CA 0.382 54.332 54.000 -0.083 0.000 0.876 319 D CB -0.202 40.529 40.800 -0.116 0.000 0.927 319 D HN 0.360 nan 8.370 nan 0.000 0.519 320 L N 1.223 122.419 121.223 -0.045 0.000 2.380 320 L HA 0.224 4.564 4.340 0.000 0.000 0.273 320 L C 1.576 178.436 176.870 -0.017 0.000 1.138 320 L CA -0.098 54.728 54.840 -0.023 0.000 0.832 320 L CB 0.895 42.948 42.059 -0.010 0.000 1.124 320 L HN -0.010 nan 8.230 nan 0.000 0.454 321 A N 3.523 126.337 122.820 -0.010 0.000 1.975 321 A HA 0.164 4.484 4.320 0.000 0.000 0.215 321 A C 1.264 178.847 177.584 -0.002 0.000 1.170 321 A CA 0.821 52.854 52.037 -0.007 0.000 0.656 321 A CB -0.090 18.906 19.000 -0.006 0.000 0.821 321 A HN 0.721 nan 8.150 nan 0.000 0.449 322 A N 1.197 124.019 122.820 0.003 0.000 2.990 322 A HA 0.446 4.766 4.320 0.000 0.000 0.282 322 A C 0.362 177.953 177.584 0.012 0.000 1.688 322 A CA -0.489 51.553 52.037 0.009 0.000 1.391 322 A CB -0.538 18.470 19.000 0.013 0.000 1.112 322 A HN 0.494 nan 8.150 nan 0.000 0.588 323 R N 0.425 120.930 120.500 0.008 0.000 2.459 323 R HA 0.435 4.775 4.340 0.000 0.000 0.281 323 R C 1.021 177.328 176.300 0.012 0.000 1.050 323 R CA 0.461 56.569 56.100 0.012 0.000 1.055 323 R CB 0.784 31.088 30.300 0.006 0.000 1.045 323 R HN 0.639 nan 8.270 nan 0.000 0.495 324 T N -3.166 111.400 114.554 0.019 0.000 2.969 324 T HA 0.157 4.507 4.350 0.000 0.000 0.258 324 T C 0.316 175.006 174.700 -0.017 0.000 0.962 324 T CA -0.182 61.925 62.100 0.011 0.000 0.903 324 T CB 0.543 69.430 68.868 0.031 0.000 1.177 324 T HN 0.193 nan 8.240 nan 0.000 0.511 325 V N 2.379 122.279 119.914 -0.024 0.000 2.384 325 V HA 0.430 4.550 4.120 0.000 0.000 0.287 325 V C -0.085 175.935 176.094 -0.124 0.000 1.020 325 V CA -1.125 61.093 62.300 -0.137 0.000 0.850 325 V CB 1.464 33.197 31.823 -0.150 0.000 0.987 325 V HN 0.452 nan 8.190 nan 0.000 0.436 326 E N 2.743 122.839 120.200 -0.173 0.000 2.344 326 E HA 0.077 4.427 4.350 0.000 0.000 0.270 326 E C 1.244 177.766 176.600 -0.130 0.000 1.021 326 E CA 0.147 56.477 56.400 -0.117 0.000 0.887 326 E CB 1.086 30.722 29.700 -0.107 0.000 0.997 326 E HN 0.726 nan 8.360 nan 0.000 0.429 327 S N 4.350 120.029 115.700 -0.035 0.000 2.400 327 S HA -0.226 4.244 4.470 0.000 0.000 0.232 327 S C 1.869 176.429 174.600 -0.067 0.000 1.025 327 S CA 1.635 59.853 58.200 0.030 0.000 0.993 327 S CB -0.069 63.195 63.200 0.106 0.000 0.808 327 S HN 0.653 nan 8.310 nan 0.000 0.478 328 R N 0.326 120.782 120.500 -0.073 0.000 2.081 328 R HA -0.088 4.253 4.340 0.000 0.000 0.235 328 R C 2.518 178.734 176.300 -0.141 0.000 1.131 328 R CA 1.747 57.797 56.100 -0.084 0.000 0.960 328 R CB -0.333 29.934 30.300 -0.055 0.000 0.856 328 R HN 0.557 nan 8.270 nan 0.000 0.436 329 Q N -0.266 119.428 119.800 -0.176 0.000 2.061 329 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 329 Q C 2.170 178.060 176.000 -0.184 0.000 0.984 329 Q CA 1.916 57.612 55.803 -0.180 0.000 0.846 329 Q CB -0.203 28.354 28.738 -0.301 0.000 0.902 329 Q HN 0.450 nan 8.270 nan 0.000 0.421 330 A N 1.689 124.280 122.820 -0.383 0.000 1.902 330 A HA -0.258 4.062 4.320 0.000 0.000 0.217 330 A C 2.088 179.279 177.584 -0.655 0.000 1.181 330 A CA 1.761 53.538 52.037 -0.433 0.000 0.623 330 A CB -0.640 18.024 19.000 -0.560 0.000 0.818 330 A HN 0.556 nan 8.150 nan 0.000 0.443 331 Q N -0.971 118.448 119.800 -0.636 0.000 2.172 331 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 331 Q C 0.814 176.705 176.000 -0.180 0.000 0.964 331 Q CA 1.425 57.014 55.803 -0.356 0.000 0.855 331 Q CB -0.446 28.230 28.738 -0.102 0.000 0.918 331 Q HN 0.474 nan 8.270 nan 0.000 0.444 332 D N 1.020 121.322 120.400 -0.162 0.000 2.178 332 D HA -0.089 4.551 4.640 0.000 0.000 0.202 332 D C 1.871 178.070 176.300 -0.168 0.000 0.974 332 D CA 0.608 54.538 54.000 -0.116 0.000 0.841 332 D CB 0.028 40.778 40.800 -0.083 0.000 0.953 332 D HN 0.207 nan 8.370 nan 0.000 0.478 333 L N 0.850 121.938 121.223 -0.225 0.000 2.044 333 L HA 0.036 4.376 4.340 0.000 0.000 0.205 333 L C 2.123 178.661 176.870 -0.554 0.000 1.075 333 L CA 1.484 56.058 54.840 -0.443 0.000 0.747 333 L CB -0.682 41.112 42.059 -0.441 0.000 0.903 333 L HN -0.053 nan 8.230 nan 0.000 0.435 334 A N -0.395 122.263 122.820 -0.269 0.000 1.933 334 A HA -0.214 4.106 4.320 0.000 0.000 0.218 334 A C 2.410 179.986 177.584 -0.013 0.000 1.175 334 A CA 1.741 53.746 52.037 -0.054 0.000 0.628 334 A CB -0.537 18.520 19.000 0.096 0.000 0.814 334 A HN 0.488 nan 8.150 nan 0.000 0.444 335 R N 0.179 120.649 120.500 -0.050 0.000 2.073 335 R HA -0.129 4.211 4.340 0.000 0.000 0.234 335 R C 2.629 178.924 176.300 -0.010 0.000 1.134 335 R CA 1.791 57.884 56.100 -0.012 0.000 0.952 335 R CB -0.463 29.823 30.300 -0.023 0.000 0.850 335 R HN 0.721 nan 8.270 nan 0.000 0.433 336 S N -0.193 115.459 115.700 -0.080 0.000 2.419 336 S HA -0.130 4.340 4.470 0.000 0.000 0.233 336 S C 1.589 176.248 174.600 0.098 0.000 1.016 336 S CA 0.846 59.021 58.200 -0.043 0.000 0.974 336 S CB -0.253 62.870 63.200 -0.127 0.000 0.786 336 S HN 0.271 nan 8.310 nan 0.000 0.492 337 Y N 1.816 122.107 120.300 -0.015 0.000 2.490 337 Y HA 0.360 4.910 4.550 0.000 0.000 0.285 337 Y C 2.093 177.998 175.900 0.007 0.000 1.117 337 Y CA -0.662 57.430 58.100 -0.013 0.000 1.262 337 Y CB -0.874 37.569 38.460 -0.029 0.000 1.043 337 Y HN 0.444 nan 8.280 nan 0.000 0.553 338 G N 1.353 110.255 108.800 0.170 0.000 2.212 338 G HA2 -0.237 3.723 3.960 0.000 0.000 0.255 338 G HA3 -0.237 3.723 3.960 0.000 0.000 0.255 338 G C 0.050 175.019 174.900 0.115 0.000 1.062 338 G CA 0.387 45.555 45.100 0.113 0.000 0.815 338 G HN 0.459 nan 8.290 nan 0.000 0.497 339 I N -3.479 117.173 120.570 0.138 0.000 3.042 339 I HA 0.845 5.015 4.170 0.000 0.000 0.310 339 I C -2.640 173.555 176.117 0.129 0.000 1.117 339 I CA -3.392 57.985 61.300 0.128 0.000 1.003 339 I CB 1.983 40.072 38.000 0.150 0.000 1.228 339 I HN -0.116 nan 8.210 nan 0.000 0.443 340 P HA 0.156 nan 4.420 nan 0.000 0.275 340 P C -1.730 175.670 177.300 0.168 0.000 1.228 340 P CA 0.229 63.393 63.100 0.107 0.000 0.786 340 P CB 0.186 31.919 31.700 0.054 0.000 0.927 341 Y N 3.335 123.656 120.300 0.036 0.000 2.328 341 Y HA 0.587 5.137 4.550 0.000 0.000 0.333 341 Y C -1.136 174.772 175.900 0.014 0.000 0.958 341 Y CA -0.911 57.217 58.100 0.048 0.000 1.167 341 Y CB 0.587 39.088 38.460 0.068 0.000 1.151 341 Y HN 0.205 nan 8.280 nan 0.000 0.470 342 I N 6.185 126.413 120.570 -0.570 0.000 2.447 342 I HA 0.299 4.469 4.170 0.000 0.000 0.287 342 I C -0.683 175.033 176.117 -0.668 0.000 1.023 342 I CA -0.801 60.175 61.300 -0.539 0.000 1.083 342 I CB 1.860 39.690 38.000 -0.284 0.000 1.245 342 I HN 0.515 nan 8.210 nan 0.000 0.434 343 E N 5.130 124.973 120.200 -0.596 0.000 2.200 343 E HA 0.365 4.715 4.350 0.000 0.000 0.283 343 E C -0.335 176.094 176.600 -0.286 0.000 1.015 343 E CA -0.247 55.895 56.400 -0.430 0.000 0.819 343 E CB 1.805 31.329 29.700 -0.292 0.000 1.081 343 E HN 0.672 nan 8.360 nan 0.000 0.397 344 T N -0.787 113.609 114.554 -0.263 0.000 2.883 344 T HA 0.582 4.932 4.350 0.000 0.000 0.284 344 T C -0.266 174.325 174.700 -0.182 0.000 1.041 344 T CA -0.956 61.020 62.100 -0.206 0.000 1.007 344 T CB 1.863 70.610 68.868 -0.201 0.000 1.220 344 T HN 0.224 nan 8.240 nan 0.000 0.552 345 S N -0.895 114.704 115.700 -0.168 0.000 2.614 345 S HA 0.554 5.025 4.470 0.000 0.000 0.259 345 S C 0.798 175.273 174.600 -0.208 0.000 1.118 345 S CA -0.118 57.971 58.200 -0.185 0.000 1.065 345 S CB 0.450 63.541 63.200 -0.181 0.000 1.121 345 S HN 1.176 nan 8.310 nan 0.000 0.458 346 A N 4.599 127.298 122.820 -0.203 0.000 2.015 346 A HA 0.022 4.342 4.320 0.000 0.000 0.219 346 A C 1.970 179.266 177.584 -0.480 0.000 1.163 346 A CA 1.475 53.407 52.037 -0.175 0.000 0.646 346 A CB -0.353 18.658 19.000 0.018 0.000 0.806 346 A HN 0.787 nan 8.150 nan 0.000 0.448 347 K N -0.239 119.631 120.400 -0.883 0.000 2.025 347 K HA -0.142 4.178 4.320 0.000 0.000 0.207 347 K C 1.902 178.145 176.600 -0.593 0.000 1.049 347 K CA 1.924 57.373 56.287 -1.397 0.000 0.933 347 K CB -0.211 31.678 32.500 -1.018 0.000 0.714 347 K HN 0.581 nan 8.250 nan 0.000 0.438 348 T N -2.451 111.891 114.554 -0.355 0.000 3.086 348 T HA 0.191 4.542 4.350 0.000 0.000 0.250 348 T C 0.835 175.449 174.700 -0.144 0.000 1.074 348 T CA -0.304 61.677 62.100 -0.198 0.000 0.988 348 T CB 0.398 69.174 68.868 -0.152 0.000 0.988 348 T HN 0.230 nan 8.240 nan 0.000 0.530 349 R N 0.124 120.530 120.500 -0.157 0.000 3.840 349 R HA -0.142 4.198 4.340 0.000 0.000 0.464 349 R C 0.137 176.375 176.300 -0.103 0.000 0.986 349 R CA 0.904 56.938 56.100 -0.110 0.000 1.305 349 R CB -1.877 28.378 30.300 -0.075 0.000 1.950 349 R HN 0.780 nan 8.270 nan 0.000 0.526 350 Q N 0.545 120.276 119.800 -0.114 0.000 2.274 350 Q HA 0.215 4.555 4.340 0.000 0.000 0.280 350 Q C 1.103 177.033 176.000 -0.117 0.000 1.047 350 Q CA 1.509 57.249 55.803 -0.106 0.000 0.907 350 Q CB 0.133 28.807 28.738 -0.107 0.000 1.171 350 Q HN 0.412 nan 8.270 nan 0.000 0.381 351 G N 2.736 111.471 108.800 -0.108 0.000 2.175 351 G HA2 -0.308 3.652 3.960 0.000 0.000 0.265 351 G HA3 -0.308 3.652 3.960 0.000 0.000 0.265 351 G C 0.604 175.426 174.900 -0.130 0.000 0.979 351 G CA 0.451 45.477 45.100 -0.124 0.000 0.663 351 G HN 0.564 nan 8.290 nan 0.000 0.533 352 V N 0.077 119.927 119.914 -0.106 0.000 2.307 352 V HA -0.133 3.987 4.120 0.000 0.000 0.245 352 V C 2.519 178.579 176.094 -0.058 0.000 1.045 352 V CA 2.703 64.971 62.300 -0.054 0.000 1.024 352 V CB -0.440 31.357 31.823 -0.042 0.000 0.651 352 V HN 0.602 nan 8.190 nan 0.000 0.449 353 E N -0.281 119.804 120.200 -0.192 0.000 2.208 353 E HA -0.222 4.128 4.350 0.000 0.000 0.193 353 E C 1.912 178.277 176.600 -0.393 0.000 0.988 353 E CA 1.119 57.229 56.400 -0.483 0.000 0.828 353 E CB -0.131 29.364 29.700 -0.340 0.000 0.763 353 E HN 0.584 nan 8.360 nan 0.000 0.478 354 D N 0.706 121.003 120.400 -0.173 0.000 2.097 354 D HA -0.100 4.540 4.640 0.000 0.000 0.197 354 D C 1.922 178.148 176.300 -0.125 0.000 0.984 354 D CA 1.413 55.353 54.000 -0.101 0.000 0.826 354 D CB -0.045 40.701 40.800 -0.090 0.000 0.973 354 D HN 0.109 nan 8.370 nan 0.000 0.460 355 A N -0.580 122.131 122.820 -0.181 0.000 1.883 355 A HA -0.122 4.198 4.320 0.000 0.000 0.217 355 A C 2.225 179.628 177.584 -0.303 0.000 1.186 355 A CA 1.257 53.133 52.037 -0.267 0.000 0.624 355 A CB -1.114 17.659 19.000 -0.379 0.000 0.822 355 A HN 0.307 nan 8.150 nan 0.000 0.444 356 F N -1.805 117.992 119.950 -0.255 0.000 2.128 356 F HA -0.066 4.461 4.527 0.000 0.000 0.295 356 F C 2.208 177.961 175.800 -0.079 0.000 1.100 356 F CA 1.248 59.114 58.000 -0.222 0.000 1.260 356 F CB -0.589 38.211 39.000 -0.334 0.000 1.009 356 F HN 0.248 nan 8.300 nan 0.000 0.476 357 Y N -0.259 120.094 120.300 0.088 0.000 2.439 357 Y HA -0.091 4.459 4.550 0.000 0.000 0.292 357 Y C 2.530 178.402 175.900 -0.046 0.000 1.130 357 Y CA 0.705 58.800 58.100 -0.009 0.000 1.254 357 Y CB -1.947 36.505 38.460 -0.014 0.000 1.000 357 Y HN 0.006 nan 8.280 nan 0.000 0.554 358 T N 0.340 114.943 114.554 0.082 0.000 2.896 358 T HA -0.096 4.254 4.350 0.000 0.000 0.263 358 T C 2.033 176.734 174.700 0.002 0.000 1.050 358 T CA 0.794 62.909 62.100 0.026 0.000 1.140 358 T CB -0.453 68.409 68.868 -0.009 0.000 0.877 358 T HN 0.175 nan 8.240 nan 0.000 0.457 359 L N 1.609 122.822 121.223 -0.018 0.000 2.083 359 L HA -0.009 4.331 4.340 0.000 0.000 0.209 359 L C 2.332 179.178 176.870 -0.040 0.000 1.083 359 L CA 1.502 56.324 54.840 -0.030 0.000 0.752 359 L CB -0.777 41.245 42.059 -0.062 0.000 0.899 359 L HN 0.064 nan 8.230 nan 0.000 0.433 360 V N -0.054 119.817 119.914 -0.072 0.000 2.343 360 V HA -0.263 3.857 4.120 0.000 0.000 0.247 360 V C 2.728 178.721 176.094 -0.169 0.000 1.051 360 V CA 1.962 64.109 62.300 -0.254 0.000 1.036 360 V CB -0.736 30.857 31.823 -0.384 0.000 0.654 360 V HN 0.453 nan 8.190 nan 0.000 0.451 361 R N -0.291 120.168 120.500 -0.069 0.000 2.120 361 R HA -0.132 4.208 4.340 0.000 0.000 0.234 361 R C 2.293 178.606 176.300 0.021 0.000 1.123 361 R CA 1.156 57.246 56.100 -0.017 0.000 0.975 361 R CB -0.238 30.065 30.300 0.006 0.000 0.866 361 R HN 0.517 nan 8.270 nan 0.000 0.446 362 E N 0.675 120.889 120.200 0.024 0.000 2.152 362 E HA -0.106 4.244 4.350 0.000 0.000 0.192 362 E C 2.030 178.687 176.600 0.095 0.000 0.983 362 E CA 0.830 57.264 56.400 0.056 0.000 0.818 362 E CB -0.031 29.696 29.700 0.045 0.000 0.758 362 E HN 0.396 nan 8.360 nan 0.000 0.467 363 I N 0.669 121.289 120.570 0.084 0.000 2.252 363 I HA -0.245 3.925 4.170 0.000 0.000 0.245 363 I C 2.489 178.744 176.117 0.229 0.000 1.102 363 I CA 0.965 62.362 61.300 0.162 0.000 1.385 363 I CB -0.231 37.883 38.000 0.191 0.000 1.064 363 I HN -0.000 nan 8.210 nan 0.000 0.414 364 R N 0.638 121.246 120.500 0.179 0.000 2.081 364 R HA -0.179 4.161 4.340 0.000 0.000 0.235 364 R C 2.266 178.641 176.300 0.124 0.000 1.131 364 R CA 1.300 57.500 56.100 0.167 0.000 0.960 364 R CB -0.362 30.013 30.300 0.126 0.000 0.856 364 R HN 0.499 nan 8.270 nan 0.000 0.436 365 Q N -0.596 119.272 119.800 0.113 0.000 2.224 365 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 365 Q C 2.074 178.142 176.000 0.112 0.000 0.970 365 Q CA 1.119 56.978 55.803 0.094 0.000 0.865 365 Q CB -0.142 28.647 28.738 0.085 0.000 0.922 365 Q HN 0.541 nan 8.270 nan 0.000 0.445 366 H N 1.027 120.133 119.070 0.060 0.000 2.395 366 H HA 0.054 4.610 4.556 0.000 0.000 0.299 366 H C 0.287 175.649 175.328 0.056 0.000 1.070 366 H CA 0.676 56.760 56.048 0.060 0.000 1.356 366 H CB 0.456 30.262 29.762 0.072 0.000 1.401 366 H HN 0.032 nan 8.280 nan 0.000 0.524 367 K N 0.000 120.411 120.400 0.018 0.000 2.780 367 K HA 0.000 4.320 4.320 0.000 0.000 0.191 367 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 367 K CB 0.000 32.547 32.500 0.079 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543