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_B 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 0.000 176.254 176.300 -0.077 0.000 1.140 201 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 201 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 202 T N 2.701 117.183 114.554 -0.120 0.000 2.901 202 T HA 0.170 4.520 4.350 0.000 0.000 0.301 202 T C -0.197 174.279 174.700 -0.373 0.000 1.012 202 T CA 0.056 61.997 62.100 -0.265 0.000 1.135 202 T CB 1.002 69.648 68.868 -0.369 0.000 0.936 202 T HN 0.623 nan 8.240 nan 0.000 0.539 203 E N 1.723 121.710 120.200 -0.357 0.000 2.216 203 E HA 0.310 4.660 4.350 0.000 0.000 0.279 203 E C -1.401 174.963 176.600 -0.393 0.000 0.997 203 E CA -0.673 55.572 56.400 -0.258 0.000 0.817 203 E CB 0.611 30.241 29.700 -0.117 0.000 1.096 203 E HN 0.558 nan 8.360 nan 0.000 0.393 204 Y N 2.446 122.752 120.300 0.010 0.000 2.350 204 Y HA 0.304 4.854 4.550 0.000 0.000 0.338 204 Y C -0.278 175.624 175.900 0.004 0.000 0.961 204 Y CA -0.882 57.225 58.100 0.012 0.000 1.100 204 Y CB 1.782 40.255 38.460 0.023 0.000 1.179 204 Y HN 0.292 nan 8.280 nan 0.000 0.454 205 K N 4.883 125.363 120.400 0.134 0.000 2.300 205 K HA 0.420 4.740 4.320 0.000 0.000 0.264 205 K C -1.360 175.225 176.600 -0.024 0.000 1.083 205 K CA -0.523 55.791 56.287 0.044 0.000 0.958 205 K CB 0.570 33.077 32.500 0.012 0.000 1.318 205 K HN 0.422 nan 8.250 nan 0.000 0.448 206 L N 2.519 123.739 121.223 -0.004 0.000 2.325 206 L HA 0.399 4.739 4.340 0.000 0.000 0.279 206 L C -0.255 176.544 176.870 -0.117 0.000 1.054 206 L CA -0.686 54.117 54.840 -0.061 0.000 0.804 206 L CB 1.616 43.727 42.059 0.088 0.000 1.200 206 L HN 0.193 nan 8.230 nan 0.000 0.436 207 V N 2.973 122.735 119.914 -0.252 0.000 2.531 207 V HA 0.447 4.567 4.120 0.000 0.000 0.301 207 V C -0.462 175.589 176.094 -0.072 0.000 1.034 207 V CA -0.809 61.372 62.300 -0.198 0.000 0.865 207 V CB 2.051 33.704 31.823 -0.285 0.000 0.995 207 V HN 0.397 nan 8.190 nan 0.000 0.424 208 V N 5.937 125.821 119.914 -0.049 0.000 2.348 208 V HA 0.526 4.646 4.120 0.000 0.000 0.270 208 V C 0.109 176.159 176.094 -0.073 0.000 1.037 208 V CA -0.395 61.877 62.300 -0.045 0.000 0.872 208 V CB 1.247 33.069 31.823 -0.001 0.000 1.002 208 V HN 0.745 nan 8.190 nan 0.000 0.464 209 V N 2.134 121.997 119.914 -0.085 0.000 2.919 209 V HA 1.161 5.281 4.120 0.000 0.000 0.316 209 V C 0.173 176.001 176.094 -0.442 0.000 1.077 209 V CA -0.109 62.042 62.300 -0.248 0.000 0.977 209 V CB 1.552 33.253 31.823 -0.204 0.000 1.039 209 V HN 1.322 nan 8.190 nan 0.000 0.441 210 G N 0.258 108.590 108.800 -0.780 0.000 2.353 210 G HA2 0.622 4.582 3.960 0.000 0.000 0.308 210 G HA3 0.622 4.582 3.960 0.000 0.000 0.308 210 G C -0.442 174.403 174.900 -0.092 0.000 1.418 210 G CA -0.154 44.654 45.100 -0.486 0.000 0.966 210 G HN 1.887 nan 8.290 nan 0.000 0.638 211 A N -0.534 122.379 122.820 0.154 0.000 2.429 211 A HA 0.661 4.981 4.320 0.000 0.000 0.242 211 A C 1.371 179.038 177.584 0.138 0.000 1.088 211 A CA 0.946 53.115 52.037 0.220 0.000 0.784 211 A CB -0.059 19.069 19.000 0.213 0.000 1.038 211 A HN 2.359 nan 8.150 nan 0.000 0.501 212 G N -1.177 107.703 108.800 0.133 0.000 2.380 212 G HA2 0.514 4.474 3.960 0.000 0.000 0.242 212 G HA3 0.514 4.474 3.960 0.000 0.000 0.242 212 G C 1.207 176.151 174.900 0.073 0.000 1.298 212 G CA 0.441 45.596 45.100 0.090 0.000 0.878 212 G HN 2.327 nan 8.290 nan 0.000 0.542 213 G N -0.043 108.781 108.800 0.039 0.000 2.184 213 G HA2 -0.249 3.711 3.960 0.000 0.000 0.264 213 G HA3 -0.249 3.711 3.960 0.000 0.000 0.264 213 G C 1.302 176.238 174.900 0.059 0.000 0.975 213 G CA 0.994 46.119 45.100 0.041 0.000 0.642 213 G HN 1.943 nan 8.290 nan 0.000 0.536 214 V N -2.363 117.589 119.914 0.062 0.000 2.970 214 V HA 0.490 4.610 4.120 0.000 0.000 0.260 214 V C 1.924 178.036 176.094 0.030 0.000 1.100 214 V CA 1.763 64.100 62.300 0.061 0.000 1.122 214 V CB -0.280 31.593 31.823 0.083 0.000 0.721 214 V HN 2.289 nan 8.190 nan 0.000 0.483 215 G N -0.043 108.774 108.800 0.027 0.000 2.155 215 G HA2 -0.177 3.783 3.960 0.000 0.000 0.135 215 G HA3 -0.177 3.783 3.960 0.000 0.000 0.135 215 G C 0.483 175.392 174.900 0.014 0.000 1.023 215 G CA 0.240 45.358 45.100 0.030 0.000 0.688 215 G HN 0.453 nan 8.290 nan 0.000 0.499 216 K N 0.409 120.810 120.400 0.002 0.000 2.002 216 K HA -0.039 4.281 4.320 0.000 0.000 0.209 216 K C 2.611 179.216 176.600 0.009 0.000 1.048 216 K CA 1.750 58.036 56.287 -0.002 0.000 0.930 216 K CB -0.235 32.257 32.500 -0.015 0.000 0.714 216 K HN 0.301 nan 8.250 nan 0.000 0.438 217 S N 0.980 116.678 115.700 -0.004 0.000 2.368 217 S HA -0.138 4.332 4.470 0.000 0.000 0.225 217 S C 2.167 176.735 174.600 -0.054 0.000 1.030 217 S CA 1.192 59.379 58.200 -0.023 0.000 0.999 217 S CB -0.267 62.922 63.200 -0.018 0.000 0.844 217 S HN 0.431 nan 8.310 nan 0.000 0.459 218 A N 1.446 124.257 122.820 -0.014 0.000 1.908 218 A HA -0.082 4.238 4.320 0.000 0.000 0.218 218 A C 2.090 179.692 177.584 0.029 0.000 1.181 218 A CA 1.299 53.355 52.037 0.031 0.000 0.627 218 A CB -0.740 18.370 19.000 0.184 0.000 0.818 218 A HN 0.373 nan 8.150 nan 0.000 0.445 219 L N -0.259 120.988 121.223 0.040 0.000 2.017 219 L HA -0.123 4.217 4.340 0.000 0.000 0.208 219 L C 2.733 179.640 176.870 0.062 0.000 1.073 219 L CA 2.591 57.483 54.840 0.085 0.000 0.745 219 L CB -1.288 40.840 42.059 0.114 0.000 0.894 219 L HN 0.422 nan 8.230 nan 0.000 0.432 220 T N -0.425 114.127 114.554 -0.004 0.000 2.674 220 T HA -0.169 4.181 4.350 0.000 0.000 0.265 220 T C 1.997 176.411 174.700 -0.478 0.000 1.039 220 T CA 1.803 63.747 62.100 -0.260 0.000 1.150 220 T CB -0.300 68.401 68.868 -0.279 0.000 0.864 220 T HN 0.228 nan 8.240 nan 0.000 0.427 221 I N 1.003 121.328 120.570 -0.408 0.000 2.361 221 I HA -0.187 3.983 4.170 0.000 0.000 0.251 221 I C 2.775 178.728 176.117 -0.273 0.000 1.133 221 I CA 1.067 62.135 61.300 -0.386 0.000 1.413 221 I CB -0.323 37.486 38.000 -0.319 0.000 1.073 221 I HN 0.187 nan 8.210 nan 0.000 0.424 222 Q N 1.102 120.783 119.800 -0.197 0.000 2.084 222 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 222 Q C 2.050 177.960 176.000 -0.149 0.000 0.978 222 Q CA 1.766 57.498 55.803 -0.119 0.000 0.844 222 Q CB -0.311 28.397 28.738 -0.051 0.000 0.898 222 Q HN 0.480 nan 8.270 nan 0.000 0.426 223 L N -0.604 120.464 121.223 -0.259 0.000 2.023 223 L HA -0.081 4.259 4.340 0.000 0.000 0.205 223 L C 1.930 178.641 176.870 -0.266 0.000 1.073 223 L CA 1.313 55.948 54.840 -0.342 0.000 0.745 223 L CB -0.379 41.245 42.059 -0.726 0.000 0.900 223 L HN 0.264 nan 8.230 nan 0.000 0.435 224 I N -0.551 119.835 120.570 -0.307 0.000 2.193 224 I HA -0.215 3.955 4.170 0.000 0.000 0.240 224 I C 2.028 178.107 176.117 -0.062 0.000 1.084 224 I CA 1.480 62.667 61.300 -0.188 0.000 1.365 224 I CB -1.266 36.586 38.000 -0.246 0.000 1.064 224 I HN 0.460 nan 8.210 nan 0.000 0.410 225 Q N 0.107 119.891 119.800 -0.026 0.000 2.282 225 Q HA 0.130 4.470 4.340 0.000 0.000 0.206 225 Q C -0.443 175.679 176.000 0.203 0.000 0.878 225 Q CA -0.158 55.722 55.803 0.129 0.000 0.944 225 Q CB 0.125 29.029 28.738 0.276 0.000 1.100 225 Q HN 0.508 nan 8.270 nan 0.000 0.509 226 N N 1.403 120.151 118.700 0.079 0.000 2.714 226 N HA -0.245 4.495 4.740 0.000 0.000 0.252 226 N C -0.792 174.822 175.510 0.173 0.000 1.014 226 N CA 0.959 54.052 53.050 0.073 0.000 0.735 226 N CB -1.520 36.992 38.487 0.041 0.000 0.924 226 N HN 0.626 nan 8.380 nan 0.000 0.540 227 H N -2.880 116.195 119.070 0.009 0.000 3.042 227 H HA 0.653 5.209 4.556 0.000 0.000 0.346 227 H C -1.767 173.628 175.328 0.111 0.000 1.294 227 H CA -1.302 54.775 56.048 0.048 0.000 1.141 227 H CB 1.026 30.801 29.762 0.021 0.000 1.872 227 H HN 0.040 nan 8.280 nan 0.000 0.541 228 F N 2.889 122.784 119.950 -0.091 0.000 2.562 228 F HA 0.537 5.064 4.527 0.000 0.000 0.319 228 F C -1.673 174.104 175.800 -0.039 0.000 1.154 228 F CA -0.692 57.226 58.000 -0.137 0.000 0.931 228 F CB 1.888 40.839 39.000 -0.082 0.000 1.198 228 F HN 0.709 nan 8.300 nan 0.000 0.444 229 V N 2.902 122.372 119.914 -0.739 0.000 2.531 229 V HA 0.437 4.557 4.120 0.000 0.000 0.301 229 V C -0.791 174.819 176.094 -0.807 0.000 1.034 229 V CA -0.742 61.250 62.300 -0.513 0.000 0.865 229 V CB 1.553 33.272 31.823 -0.175 0.000 0.995 229 V HN 0.789 nan 8.190 nan 0.000 0.424 230 D N 4.357 124.417 120.400 -0.566 0.000 2.346 230 D HA 0.273 4.914 4.640 0.000 0.000 0.260 230 D C -0.406 175.796 176.300 -0.164 0.000 1.252 230 D CA 0.359 54.155 54.000 -0.339 0.000 0.895 230 D CB 0.798 41.584 40.800 -0.023 0.000 1.097 230 D HN 0.868 nan 8.370 nan 0.000 0.489 231 K N 3.977 124.293 120.400 -0.139 0.000 2.542 231 K HA 0.103 4.423 4.320 0.000 0.000 0.259 231 K C -1.743 174.881 176.600 0.041 0.000 0.932 231 K CA -0.847 55.422 56.287 -0.031 0.000 0.820 231 K CB 1.484 33.947 32.500 -0.061 0.000 1.345 231 K HN 0.296 nan 8.250 nan 0.000 0.432 232 Y N 3.080 123.364 120.300 -0.027 0.000 2.425 232 Y HA 0.288 4.838 4.550 0.000 0.000 0.347 232 Y C -1.012 174.887 175.900 -0.000 0.000 0.976 232 Y CA 0.281 58.379 58.100 -0.004 0.000 1.190 232 Y CB 0.824 39.288 38.460 0.008 0.000 1.136 232 Y HN 0.633 nan 8.280 nan 0.000 0.517 233 D N 7.642 127.916 120.400 -0.209 0.000 2.584 233 D HA 0.277 4.918 4.640 0.000 0.000 0.238 233 D C -2.896 173.288 176.300 -0.193 0.000 1.302 233 D CA -1.245 52.673 54.000 -0.136 0.000 0.884 233 D CB 0.814 41.587 40.800 -0.044 0.000 1.456 233 D HN 0.288 nan 8.370 nan 0.000 0.528 234 P HA 0.159 nan 4.420 nan 0.000 0.264 234 P C -0.394 176.863 177.300 -0.071 0.000 1.193 234 P CA 0.084 63.087 63.100 -0.161 0.000 0.763 234 P CB 0.715 32.344 31.700 -0.117 0.000 0.810 235 T N 2.878 117.399 114.554 -0.054 0.000 2.889 235 T HA 0.289 4.639 4.350 0.000 0.000 0.291 235 T C 1.469 176.079 174.700 -0.150 0.000 0.995 235 T CA -0.316 61.741 62.100 -0.072 0.000 1.092 235 T CB 0.898 69.740 68.868 -0.042 0.000 0.954 235 T HN 0.242 nan 8.240 nan 0.000 0.506 236 I N 0.580 120.983 120.570 -0.279 0.000 2.726 236 I HA 0.260 4.430 4.170 0.000 0.000 0.243 236 I C 0.923 176.852 176.117 -0.313 0.000 1.082 236 I CA 0.411 61.345 61.300 -0.611 0.000 1.447 236 I CB 0.412 38.047 38.000 -0.607 0.000 1.250 236 I HN 0.589 nan 8.210 nan 0.000 0.453 237 E N 1.226 121.313 120.200 -0.188 0.000 2.683 237 E HA 0.129 4.479 4.350 0.000 0.000 0.339 237 E C -1.984 174.561 176.600 -0.091 0.000 0.921 237 E CA -0.345 55.991 56.400 -0.106 0.000 0.786 237 E CB 1.168 30.826 29.700 -0.071 0.000 1.363 237 E HN 0.045 nan 8.360 nan 0.000 0.401 238 D N 1.629 121.990 120.400 -0.065 0.000 2.342 238 D HA 0.402 5.042 4.640 0.000 0.000 0.243 238 D C -0.996 175.246 176.300 -0.097 0.000 1.019 238 D CA -0.399 53.542 54.000 -0.098 0.000 0.864 238 D CB 2.172 42.947 40.800 -0.042 0.000 1.315 238 D HN 0.179 nan 8.370 nan 0.000 0.468 239 S N 0.790 116.345 115.700 -0.242 0.000 2.521 239 S HA 0.652 5.122 4.470 0.000 0.000 0.295 239 S C -1.590 172.794 174.600 -0.360 0.000 1.098 239 S CA -0.527 57.573 58.200 -0.167 0.000 0.999 239 S CB 0.365 63.503 63.200 -0.104 0.000 1.034 239 S HN 0.291 nan 8.310 nan 0.000 0.483 240 Y N 1.789 122.070 120.300 -0.032 0.000 2.602 240 Y HA 0.718 5.268 4.550 0.000 0.000 0.342 240 Y C 0.255 176.138 175.900 -0.028 0.000 1.029 240 Y CA -0.994 57.085 58.100 -0.034 0.000 1.080 240 Y CB 1.771 40.200 38.460 -0.051 0.000 1.284 240 Y HN 0.690 nan 8.280 nan 0.000 0.485 241 R N 2.152 122.740 120.500 0.146 0.000 2.535 241 R HA 0.531 4.871 4.340 0.000 0.000 0.274 241 R C -2.160 174.178 176.300 0.063 0.000 1.090 241 R CA -0.780 55.366 56.100 0.076 0.000 0.930 241 R CB 1.625 31.948 30.300 0.039 0.000 1.223 241 R HN 0.807 nan 8.270 nan 0.000 0.441 242 K N 3.137 123.564 120.400 0.045 0.000 2.565 242 K HA 0.138 4.458 4.320 0.000 0.000 0.251 242 K C -1.652 174.967 176.600 0.032 0.000 0.956 242 K CA -0.593 55.713 56.287 0.032 0.000 0.809 242 K CB 2.243 34.752 32.500 0.014 0.000 1.267 242 K HN 0.658 nan 8.250 nan 0.000 0.438 243 Q N 3.403 123.219 119.800 0.025 0.000 2.288 243 Q HA 0.405 4.745 4.340 0.000 0.000 0.258 243 Q C -1.490 174.521 176.000 0.019 0.000 0.957 243 Q CA -0.356 55.460 55.803 0.023 0.000 0.919 243 Q CB 1.495 30.242 28.738 0.014 0.000 1.185 243 Q HN 0.446 nan 8.270 nan 0.000 0.408 244 V N 4.169 124.091 119.914 0.013 0.000 3.087 244 V HA 0.460 4.580 4.120 0.000 0.000 0.306 244 V C -1.132 174.926 176.094 -0.060 0.000 1.187 244 V CA -0.763 61.531 62.300 -0.010 0.000 0.999 244 V CB 2.480 34.315 31.823 0.019 0.000 1.049 244 V HN 0.641 nan 8.190 nan 0.000 0.431 245 V N 4.589 124.456 119.914 -0.079 0.000 2.432 245 V HA 0.694 4.814 4.120 0.000 0.000 0.271 245 V C -0.347 175.615 176.094 -0.221 0.000 1.046 245 V CA -0.046 62.192 62.300 -0.103 0.000 0.945 245 V CB 0.821 32.610 31.823 -0.058 0.000 0.992 245 V HN 0.617 nan 8.190 nan 0.000 0.471 246 I N 4.252 124.687 120.570 -0.224 0.000 2.468 246 I HA 0.463 4.633 4.170 0.000 0.000 0.284 246 I C -0.582 175.442 176.117 -0.155 0.000 1.038 246 I CA -0.519 60.591 61.300 -0.316 0.000 1.083 246 I CB 1.660 39.393 38.000 -0.444 0.000 1.223 246 I HN 0.666 nan 8.210 nan 0.000 0.443 247 D N 5.019 125.351 120.400 -0.114 0.000 2.718 247 D HA -0.152 4.488 4.640 0.000 0.000 0.242 247 D C 0.909 177.187 176.300 -0.037 0.000 1.123 247 D CA 1.591 55.557 54.000 -0.056 0.000 0.690 247 D CB -1.056 39.718 40.800 -0.044 0.000 1.059 247 D HN 1.154 nan 8.370 nan 0.000 0.429 248 G N 0.971 109.749 108.800 -0.037 0.000 2.338 248 G HA2 -0.189 3.771 3.960 0.000 0.000 0.296 248 G HA3 -0.189 3.771 3.960 0.000 0.000 0.296 248 G C -0.120 174.769 174.900 -0.018 0.000 1.040 248 G CA 0.807 45.893 45.100 -0.023 0.000 1.004 248 G HN 0.842 nan 8.290 nan 0.000 0.509 249 E N -0.828 119.358 120.200 -0.024 0.000 2.677 249 E HA 0.343 4.693 4.350 0.000 0.000 0.330 249 E C -0.624 175.970 176.600 -0.010 0.000 0.933 249 E CA -0.897 55.498 56.400 -0.009 0.000 0.797 249 E CB 0.217 29.922 29.700 0.008 0.000 1.326 249 E HN 0.054 nan 8.360 nan 0.000 0.404 250 T N 2.289 116.840 114.554 -0.005 0.000 2.901 250 T HA 0.402 4.752 4.350 0.000 0.000 0.301 250 T C 0.252 174.965 174.700 0.021 0.000 1.012 250 T CA 0.042 62.141 62.100 -0.002 0.000 1.135 250 T CB -0.034 68.832 68.868 -0.004 0.000 0.936 250 T HN 0.698 nan 8.240 nan 0.000 0.539 251 C N 2.765 122.089 119.300 0.040 0.000 3.171 251 C HA 0.745 5.206 4.460 0.000 0.000 0.308 251 C C -0.642 174.393 174.990 0.076 0.000 1.334 251 C CA -1.335 57.730 59.018 0.079 0.000 1.473 251 C CB 0.339 28.225 27.740 0.244 0.000 1.866 251 C HN 0.864 nan 8.230 nan 0.000 0.465 252 L N 1.994 123.251 121.223 0.058 0.000 2.264 252 L HA 0.529 4.869 4.340 0.000 0.000 0.289 252 L C -0.841 176.095 176.870 0.110 0.000 1.044 252 L CA -0.484 54.388 54.840 0.054 0.000 0.807 252 L CB 1.056 43.120 42.059 0.009 0.000 1.192 252 L HN 0.706 nan 8.230 nan 0.000 0.425 253 L N 4.659 125.946 121.223 0.106 0.000 2.262 253 L HA 0.321 4.661 4.340 0.000 0.000 0.288 253 L C -0.903 176.020 176.870 0.087 0.000 1.035 253 L CA -0.632 54.283 54.840 0.126 0.000 0.820 253 L CB 1.351 43.472 42.059 0.104 0.000 1.204 253 L HN 0.498 nan 8.230 nan 0.000 0.424 254 D N 4.721 125.176 120.400 0.091 0.000 2.317 254 D HA 0.476 5.116 4.640 0.000 0.000 0.234 254 D C -0.215 176.129 176.300 0.074 0.000 1.112 254 D CA 0.094 54.135 54.000 0.068 0.000 0.840 254 D CB 1.726 42.553 40.800 0.046 0.000 1.078 254 D HN 0.252 nan 8.370 nan 0.000 0.486 255 I N 2.699 123.324 120.570 0.092 0.000 2.382 255 I HA 0.208 4.378 4.170 0.000 0.000 0.286 255 I C -0.689 175.495 176.117 0.112 0.000 1.002 255 I CA -1.047 60.315 61.300 0.104 0.000 1.135 255 I CB 1.600 39.655 38.000 0.091 0.000 1.288 255 I HN 0.059 nan 8.210 nan 0.000 0.448 256 L N 6.643 127.889 121.223 0.038 0.000 2.255 256 L HA 0.367 4.707 4.340 0.000 0.000 0.289 256 L C -0.390 176.461 176.870 -0.031 0.000 1.046 256 L CA 0.027 54.860 54.840 -0.012 0.000 0.816 256 L CB 0.764 42.770 42.059 -0.088 0.000 1.197 256 L HN 0.431 nan 8.230 nan 0.000 0.427 257 D N 3.215 123.636 120.400 0.036 0.000 2.380 257 D HA 0.264 4.904 4.640 0.000 0.000 0.230 257 D C 0.073 176.343 176.300 -0.049 0.000 1.154 257 D CA -0.100 53.918 54.000 0.029 0.000 0.859 257 D CB 0.767 41.656 40.800 0.148 0.000 1.045 257 D HN 0.652 nan 8.370 nan 0.000 0.495 258 T N 0.558 115.041 114.554 -0.118 0.000 2.862 258 T HA 0.696 5.046 4.350 0.000 0.000 0.276 258 T C 0.334 175.027 174.700 -0.010 0.000 0.974 258 T CA -0.953 61.071 62.100 -0.127 0.000 0.966 258 T CB 1.313 70.001 68.868 -0.299 0.000 1.072 258 T HN 0.345 nan 8.240 nan 0.000 0.538 259 A N 0.153 123.013 122.820 0.068 0.000 2.366 259 A HA 0.615 4.935 4.320 0.000 0.000 0.272 259 A C 1.412 179.119 177.584 0.205 0.000 1.135 259 A CA -0.269 51.850 52.037 0.136 0.000 0.804 259 A CB 0.064 19.198 19.000 0.223 0.000 1.064 259 A HN 1.138 nan 8.150 nan 0.000 0.499 260 G N 1.091 109.991 108.800 0.166 0.000 2.539 260 G HA2 0.064 4.024 3.960 0.000 0.000 0.215 260 G HA3 0.064 4.024 3.960 0.000 0.000 0.215 260 G C 0.667 175.692 174.900 0.209 0.000 1.141 260 G CA 0.054 45.268 45.100 0.189 0.000 0.806 260 G HN 0.779 nan 8.290 nan 0.000 0.533 261 Q N 0.038 119.957 119.800 0.199 0.000 2.361 261 Q HA 0.140 4.480 4.340 0.000 0.000 0.276 261 Q C 0.970 177.048 176.000 0.129 0.000 1.022 261 Q CA -0.189 55.707 55.803 0.155 0.000 0.898 261 Q CB 1.189 30.023 28.738 0.161 0.000 1.246 261 Q HN 0.206 nan 8.270 nan 0.000 0.410 262 E N 1.890 122.123 120.200 0.054 0.000 2.338 262 E HA -0.185 4.165 4.350 0.000 0.000 0.197 262 E C 0.886 177.449 176.600 -0.061 0.000 1.007 262 E CA 0.979 57.387 56.400 0.015 0.000 0.849 262 E CB 0.245 29.942 29.700 -0.006 0.000 0.774 262 E HN 0.486 nan 8.360 nan 0.000 0.506 263 E N -0.479 119.615 120.200 -0.178 0.000 2.209 263 E HA -0.194 4.156 4.350 0.000 0.000 0.196 263 E C 0.298 176.565 176.600 -0.555 0.000 0.993 263 E CA 1.008 57.144 56.400 -0.439 0.000 0.819 263 E CB -0.225 29.043 29.700 -0.719 0.000 0.745 263 E HN 0.504 nan 8.360 nan 0.000 0.477 264 Y N 0.083 120.421 120.300 0.065 0.000 2.722 264 Y HA 0.166 4.716 4.550 0.000 0.000 0.314 264 Y C 1.565 177.523 175.900 0.097 0.000 1.008 264 Y CA -0.145 58.002 58.100 0.078 0.000 1.294 264 Y CB 0.087 38.602 38.460 0.092 0.000 1.231 264 Y HN -0.053 nan 8.280 nan 0.000 0.558 265 S N -0.828 114.946 115.700 0.124 0.000 2.461 265 S HA -0.073 4.397 4.470 0.000 0.000 0.228 265 S C 2.122 176.752 174.600 0.050 0.000 1.005 265 S CA 0.628 58.881 58.200 0.089 0.000 0.942 265 S CB -0.116 63.095 63.200 0.018 0.000 0.776 265 S HN 0.416 nan 8.310 nan 0.000 0.514 266 A N 1.649 124.501 122.820 0.053 0.000 2.125 266 A HA 0.202 4.522 4.320 0.000 0.000 0.219 266 A C 2.123 179.726 177.584 0.032 0.000 1.156 266 A CA 1.145 53.198 52.037 0.028 0.000 0.671 266 A CB -0.765 18.256 19.000 0.034 0.000 0.794 266 A HN 0.620 nan 8.150 nan 0.000 0.459 267 M N -1.374 118.279 119.600 0.088 0.000 2.506 267 M HA 0.020 4.500 4.480 0.000 0.000 0.260 267 M C 2.027 178.285 176.300 -0.071 0.000 1.104 267 M CA 0.466 55.831 55.300 0.107 0.000 1.112 267 M CB -0.075 32.672 32.600 0.244 0.000 1.401 267 M HN 0.338 nan 8.290 nan 0.000 0.473 268 R N 0.801 121.171 120.500 -0.217 0.000 2.083 268 R HA -0.174 4.166 4.340 0.000 0.000 0.237 268 R C 1.523 177.424 176.300 -0.664 0.000 1.137 268 R CA 1.876 57.544 56.100 -0.720 0.000 0.951 268 R CB -0.549 29.571 30.300 -0.299 0.000 0.851 268 R HN 0.311 nan 8.270 nan 0.000 0.434 269 D N 0.327 120.549 120.400 -0.296 0.000 2.104 269 D HA -0.170 4.470 4.640 0.000 0.000 0.194 269 D C 2.114 178.335 176.300 -0.133 0.000 0.994 269 D CA 1.382 55.273 54.000 -0.183 0.000 0.830 269 D CB -0.030 40.710 40.800 -0.099 0.000 0.959 269 D HN 0.297 nan 8.370 nan 0.000 0.452 270 Q N -0.836 118.908 119.800 -0.094 0.000 2.020 270 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 270 Q C 2.242 178.293 176.000 0.085 0.000 0.982 270 Q CA 1.532 57.340 55.803 0.008 0.000 0.838 270 Q CB -0.434 28.334 28.738 0.049 0.000 0.899 270 Q HN 0.611 nan 8.270 nan 0.000 0.423 271 Y N -1.167 119.201 120.300 0.114 0.000 2.457 271 Y HA 0.119 4.669 4.550 0.000 0.000 0.292 271 Y C 1.786 177.832 175.900 0.243 0.000 1.125 271 Y CA 0.550 58.738 58.100 0.147 0.000 1.254 271 Y CB -0.415 38.130 38.460 0.143 0.000 1.012 271 Y HN -0.043 nan 8.280 nan 0.000 0.555 272 M N 0.084 119.795 119.600 0.184 0.000 2.254 272 M HA -0.048 4.432 4.480 0.000 0.000 0.265 272 M C 2.247 178.730 176.300 0.305 0.000 1.066 272 M CA 1.374 56.868 55.300 0.322 0.000 1.123 272 M CB -0.162 32.394 32.600 -0.072 0.000 1.388 272 M HN 0.182 nan 8.290 nan 0.000 0.425 273 R N -0.182 120.413 120.500 0.158 0.000 2.075 273 R HA -0.102 4.238 4.340 0.000 0.000 0.232 273 R C 2.405 178.799 176.300 0.157 0.000 1.126 273 R CA 2.046 58.221 56.100 0.126 0.000 0.963 273 R CB -0.532 29.810 30.300 0.069 0.000 0.858 273 R HN 0.480 nan 8.270 nan 0.000 0.435 274 T N -2.048 112.606 114.554 0.166 0.000 2.978 274 T HA 0.046 4.396 4.350 0.000 0.000 0.262 274 T C 1.237 176.009 174.700 0.121 0.000 1.063 274 T CA 0.452 62.631 62.100 0.131 0.000 1.140 274 T CB -0.278 68.657 68.868 0.110 0.000 0.886 274 T HN 0.199 nan 8.240 nan 0.000 0.470 275 G N 0.785 109.681 108.800 0.160 0.000 2.353 275 G HA2 0.259 4.219 3.960 0.000 0.000 0.239 275 G HA3 0.259 4.219 3.960 0.000 0.000 0.239 275 G C 0.284 175.134 174.900 -0.083 0.000 1.295 275 G CA -0.416 44.640 45.100 -0.075 0.000 0.884 275 G HN 0.533 nan 8.290 nan 0.000 0.537 276 E N 1.151 121.262 120.200 -0.149 0.000 2.251 276 E HA 0.171 4.521 4.350 0.000 0.000 0.194 276 E C 1.259 177.818 176.600 -0.069 0.000 0.964 276 E CA 0.468 56.859 56.400 -0.015 0.000 0.868 276 E CB 0.659 30.401 29.700 0.070 0.000 0.828 276 E HN 0.543 nan 8.360 nan 0.000 0.481 277 G N 0.457 109.080 108.800 -0.296 0.000 2.682 277 G HA2 0.536 4.496 3.960 0.000 0.000 0.300 277 G HA3 0.536 4.496 3.960 0.000 0.000 0.300 277 G C -1.479 173.125 174.900 -0.494 0.000 1.391 277 G CA -0.639 44.341 45.100 -0.199 0.000 0.990 277 G HN -0.067 nan 8.290 nan 0.000 0.501 278 F N 0.610 120.562 119.950 0.004 0.000 2.493 278 F HA 0.478 5.005 4.527 0.000 0.000 0.329 278 F C -0.200 175.569 175.800 -0.052 0.000 1.126 278 F CA -0.945 57.052 58.000 -0.006 0.000 0.937 278 F CB 2.507 41.521 39.000 0.024 0.000 1.146 278 F HN 0.283 nan 8.300 nan 0.000 0.442 279 L N 4.252 125.494 121.223 0.032 0.000 2.270 279 L HA 0.420 4.760 4.340 0.000 0.000 0.286 279 L C -0.781 176.071 176.870 -0.031 0.000 1.059 279 L CA -0.196 54.589 54.840 -0.092 0.000 0.839 279 L CB -0.032 41.835 42.059 -0.319 0.000 1.221 279 L HN 0.718 nan 8.230 nan 0.000 0.431 280 C N 5.092 124.411 119.300 0.033 0.000 2.252 280 C HA 0.407 4.868 4.460 0.000 0.000 0.342 280 C C 0.470 175.521 174.990 0.102 0.000 1.110 280 C CA -1.062 57.988 59.018 0.054 0.000 1.581 280 C CB -0.984 26.824 27.740 0.113 0.000 2.087 280 C HN 0.489 nan 8.230 nan 0.000 0.500 281 V N 4.821 124.751 119.914 0.028 0.000 2.539 281 V HA 0.702 4.822 4.120 0.000 0.000 0.292 281 V C -0.106 176.102 176.094 0.190 0.000 1.045 281 V CA -0.299 62.026 62.300 0.042 0.000 0.945 281 V CB 0.995 32.785 31.823 -0.055 0.000 0.993 281 V HN 0.754 nan 8.190 nan 0.000 0.464 282 F N 1.569 121.577 119.950 0.097 0.000 2.645 282 F HA 0.936 5.463 4.527 0.000 0.000 0.310 282 F C -0.317 175.559 175.800 0.127 0.000 1.102 282 F CA -1.345 56.741 58.000 0.143 0.000 0.952 282 F CB 1.387 40.537 39.000 0.251 0.000 1.326 282 F HN 0.608 nan 8.300 nan 0.000 0.456 283 A N 2.089 125.032 122.820 0.205 0.000 2.301 283 A HA 0.594 4.914 4.320 0.000 0.000 0.312 283 A C 0.613 178.302 177.584 0.175 0.000 1.182 283 A CA -0.491 51.581 52.037 0.059 0.000 0.826 283 A CB 0.324 19.377 19.000 0.088 0.000 1.134 283 A HN 1.142 nan 8.150 nan 0.000 0.501 284 I N 0.573 121.165 120.570 0.037 0.000 3.083 284 I HA -0.086 4.084 4.170 0.000 0.000 0.273 284 I C 1.022 177.197 176.117 0.097 0.000 1.297 284 I CA 1.434 62.803 61.300 0.114 0.000 1.452 284 I CB -0.552 37.469 38.000 0.035 0.000 1.078 284 I HN 0.554 nan 8.210 nan 0.000 0.484 285 N N 0.396 119.148 118.700 0.086 0.000 2.204 285 N HA 0.062 4.802 4.740 0.000 0.000 0.219 285 N C -0.223 175.341 175.510 0.090 0.000 1.151 285 N CA -0.069 53.022 53.050 0.068 0.000 0.867 285 N CB -0.334 38.181 38.487 0.047 0.000 1.043 285 N HN 0.377 nan 8.380 nan 0.000 0.516 286 N N 0.192 118.975 118.700 0.139 0.000 2.617 286 N HA 0.229 4.969 4.740 0.000 0.000 0.263 286 N C 0.005 175.628 175.510 0.188 0.000 1.074 286 N CA -0.174 52.966 53.050 0.151 0.000 0.841 286 N CB 1.154 39.740 38.487 0.165 0.000 1.221 286 N HN -0.102 nan 8.380 nan 0.000 0.529 287 T N 1.562 116.194 114.554 0.131 0.000 2.788 287 T HA -0.100 4.250 4.350 0.000 0.000 0.268 287 T C 1.623 176.412 174.700 0.149 0.000 1.044 287 T CA 0.933 63.112 62.100 0.131 0.000 1.139 287 T CB 0.145 69.057 68.868 0.074 0.000 0.867 287 T HN 0.332 nan 8.240 nan 0.000 0.454 288 K N 1.479 121.946 120.400 0.112 0.000 2.057 288 K HA -0.089 4.231 4.320 0.000 0.000 0.207 288 K C 2.709 179.373 176.600 0.106 0.000 1.049 288 K CA 1.686 58.023 56.287 0.082 0.000 0.931 288 K CB -0.524 32.018 32.500 0.070 0.000 0.714 288 K HN 0.514 nan 8.250 nan 0.000 0.440 289 S N 0.011 115.814 115.700 0.173 0.000 2.399 289 S HA -0.145 4.325 4.470 0.000 0.000 0.231 289 S C 2.002 176.740 174.600 0.230 0.000 1.022 289 S CA 0.807 59.142 58.200 0.225 0.000 0.983 289 S CB -0.629 62.741 63.200 0.284 0.000 0.803 289 S HN 0.321 nan 8.310 nan 0.000 0.480 290 F N 2.766 122.722 119.950 0.010 0.000 2.146 290 F HA 0.075 4.602 4.527 0.000 0.000 0.298 290 F C 2.221 177.934 175.800 -0.145 0.000 1.096 290 F CA 1.535 59.358 58.000 -0.295 0.000 1.275 290 F CB -0.460 38.304 39.000 -0.394 0.000 1.008 290 F HN 0.238 nan 8.300 nan 0.000 0.480 291 E N -0.275 119.812 120.200 -0.188 0.000 2.106 291 E HA -0.192 4.158 4.350 0.000 0.000 0.192 291 E C 1.721 178.107 176.600 -0.356 0.000 0.984 291 E CA 1.226 57.341 56.400 -0.475 0.000 0.806 291 E CB -0.225 29.326 29.700 -0.249 0.000 0.750 291 E HN 0.409 nan 8.360 nan 0.000 0.458 292 D N 0.814 121.166 120.400 -0.079 0.000 2.178 292 D HA -0.122 4.518 4.640 0.000 0.000 0.202 292 D C 1.790 178.196 176.300 0.175 0.000 0.974 292 D CA 0.522 54.549 54.000 0.046 0.000 0.841 292 D CB -0.130 40.763 40.800 0.155 0.000 0.953 292 D HN 0.079 nan 8.370 nan 0.000 0.478 293 I N 1.149 121.836 120.570 0.195 0.000 2.530 293 I HA -0.247 3.923 4.170 0.000 0.000 0.257 293 I C 1.608 177.881 176.117 0.260 0.000 1.179 293 I CA 1.301 62.757 61.300 0.261 0.000 1.440 293 I CB -0.251 37.831 38.000 0.137 0.000 1.087 293 I HN 0.016 nan 8.210 nan 0.000 0.440 294 H N -0.198 118.847 119.070 -0.041 0.000 2.357 294 H HA -0.060 4.496 4.556 0.000 0.000 0.301 294 H C 2.145 177.450 175.328 -0.038 0.000 1.082 294 H CA 1.228 57.272 56.048 -0.006 0.000 1.342 294 H CB -0.429 29.299 29.762 -0.057 0.000 1.389 294 H HN 0.339 nan 8.280 nan 0.000 0.511 295 Q N -0.061 119.786 119.800 0.078 0.000 2.084 295 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 295 Q C 2.106 178.031 176.000 -0.125 0.000 0.978 295 Q CA 1.264 57.027 55.803 -0.067 0.000 0.844 295 Q CB -0.685 27.960 28.738 -0.154 0.000 0.898 295 Q HN 0.545 nan 8.270 nan 0.000 0.426 296 Y N 0.957 121.242 120.300 -0.024 0.000 2.145 296 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 296 Y C 2.648 178.465 175.900 -0.139 0.000 1.145 296 Y CA 1.280 59.349 58.100 -0.050 0.000 1.148 296 Y CB -0.179 38.285 38.460 0.007 0.000 0.981 296 Y HN 0.031 nan 8.280 nan 0.000 0.507 297 R N 1.276 121.767 120.500 -0.016 0.000 2.080 297 R HA -0.204 4.136 4.340 0.000 0.000 0.236 297 R C 2.080 178.242 176.300 -0.231 0.000 1.137 297 R CA 2.214 58.180 56.100 -0.222 0.000 0.943 297 R CB -0.578 29.429 30.300 -0.487 0.000 0.846 297 R HN 0.694 nan 8.270 nan 0.000 0.431 298 E N -0.319 119.776 120.200 -0.176 0.000 2.150 298 E HA -0.237 4.113 4.350 0.000 0.000 0.193 298 E C 1.958 178.475 176.600 -0.138 0.000 0.985 298 E CA 1.065 57.378 56.400 -0.145 0.000 0.814 298 E CB -0.394 29.249 29.700 -0.096 0.000 0.752 298 E HN 0.419 nan 8.360 nan 0.000 0.466 299 Q N 0.906 120.619 119.800 -0.145 0.000 2.079 299 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 299 Q C 2.304 178.200 176.000 -0.172 0.000 0.974 299 Q CA 1.355 57.067 55.803 -0.152 0.000 0.840 299 Q CB -0.037 28.595 28.738 -0.175 0.000 0.898 299 Q HN 0.411 nan 8.270 nan 0.000 0.430 300 I N 0.697 121.135 120.570 -0.221 0.000 2.226 300 I HA -0.308 3.862 4.170 0.000 0.000 0.245 300 I C 2.272 178.248 176.117 -0.235 0.000 1.100 300 I CA 1.340 62.442 61.300 -0.330 0.000 1.374 300 I CB -0.217 37.444 38.000 -0.565 0.000 1.057 300 I HN 0.166 nan 8.210 nan 0.000 0.413 301 K N 0.259 120.542 120.400 -0.194 0.000 2.097 301 K HA -0.197 4.123 4.320 0.000 0.000 0.206 301 K C 2.266 178.807 176.600 -0.098 0.000 1.049 301 K CA 1.093 57.299 56.287 -0.136 0.000 0.933 301 K CB -0.227 32.194 32.500 -0.131 0.000 0.717 301 K HN 0.264 nan 8.250 nan 0.000 0.442 302 R N 1.157 121.596 120.500 -0.103 0.000 2.070 302 R HA -0.126 4.214 4.340 0.000 0.000 0.233 302 R C 2.149 178.408 176.300 -0.069 0.000 1.137 302 R CA 1.423 57.475 56.100 -0.079 0.000 0.945 302 R CB -0.292 29.958 30.300 -0.083 0.000 0.845 302 R HN -0.036 nan 8.270 nan 0.000 0.430 303 V N 1.711 121.574 119.914 -0.085 0.000 2.295 303 V HA -0.239 3.881 4.120 0.000 0.000 0.246 303 V C 2.197 178.268 176.094 -0.038 0.000 1.049 303 V CA 2.103 64.362 62.300 -0.068 0.000 1.024 303 V CB -0.409 31.359 31.823 -0.092 0.000 0.648 303 V HN 0.398 nan 8.190 nan 0.000 0.447 304 K N -0.623 119.753 120.400 -0.040 0.000 2.296 304 K HA -0.048 4.272 4.320 0.000 0.000 0.200 304 K C 0.694 177.295 176.600 0.000 0.000 1.048 304 K CA 0.782 57.068 56.287 -0.001 0.000 0.966 304 K CB -0.111 32.396 32.500 0.012 0.000 0.754 304 K HN 0.469 nan 8.250 nan 0.000 0.466 305 D N 0.976 121.364 120.400 -0.020 0.000 2.746 305 D HA -0.143 4.497 4.640 0.000 0.000 0.241 305 D C -1.407 174.894 176.300 0.000 0.000 1.140 305 D CA 0.638 54.630 54.000 -0.013 0.000 0.707 305 D CB -1.003 39.795 40.800 -0.004 0.000 1.034 305 D HN 0.132 nan 8.370 nan 0.000 0.423 306 S N 0.174 115.868 115.700 -0.010 0.000 2.536 306 S HA 0.406 4.876 4.470 0.000 0.000 0.271 306 S C -0.192 174.398 174.600 -0.016 0.000 1.134 306 S CA -0.670 57.534 58.200 0.005 0.000 0.897 306 S CB 1.497 64.713 63.200 0.027 0.000 1.094 306 S HN 0.083 nan 8.310 nan 0.000 0.473 307 D N 1.928 122.328 120.400 0.000 0.000 2.325 307 D HA 0.164 4.804 4.640 0.000 0.000 0.225 307 D C -0.519 175.779 176.300 -0.004 0.000 1.096 307 D CA 0.355 54.349 54.000 -0.010 0.000 0.844 307 D CB 0.341 41.143 40.800 0.003 0.000 0.925 307 D HN 0.560 nan 8.370 nan 0.000 0.513 308 D N 1.125 121.524 120.400 -0.002 0.000 2.714 308 D HA 0.079 4.719 4.640 0.000 0.000 0.264 308 D C -0.958 175.267 176.300 -0.125 0.000 1.231 308 D CA -0.178 53.818 54.000 -0.006 0.000 0.802 308 D CB 1.083 41.932 40.800 0.081 0.000 1.319 308 D HN -0.256 nan 8.370 nan 0.000 0.528 309 V N 2.707 122.550 119.914 -0.119 0.000 2.407 309 V HA 0.350 4.470 4.120 0.000 0.000 0.278 309 V C -2.029 174.022 176.094 -0.073 0.000 1.037 309 V CA -1.589 60.629 62.300 -0.137 0.000 0.900 309 V CB 1.354 33.145 31.823 -0.053 0.000 0.983 309 V HN 0.278 nan 8.190 nan 0.000 0.459 310 P HA 0.235 nan 4.420 nan 0.000 0.261 310 P C -0.481 176.875 177.300 0.095 0.000 1.203 310 P CA 0.633 63.735 63.100 0.004 0.000 0.767 310 P CB 0.218 31.921 31.700 0.005 0.000 0.785 311 M N 2.096 121.740 119.600 0.074 0.000 2.575 311 M HA 0.478 4.958 4.480 0.000 0.000 0.284 311 M C -1.319 175.025 176.300 0.074 0.000 1.253 311 M CA -0.970 54.389 55.300 0.097 0.000 0.861 311 M CB 2.881 35.526 32.600 0.074 0.000 1.733 311 M HN -0.149 nan 8.290 nan 0.000 0.462 312 V N 2.537 122.492 119.914 0.069 0.000 2.567 312 V HA 0.355 4.475 4.120 0.000 0.000 0.298 312 V C -1.130 175.024 176.094 0.101 0.000 1.047 312 V CA -0.717 61.618 62.300 0.059 0.000 0.880 312 V CB 1.968 33.777 31.823 -0.023 0.000 1.009 312 V HN 0.677 nan 8.190 nan 0.000 0.429 313 L N 6.738 128.084 121.223 0.205 0.000 2.361 313 L HA 0.529 4.869 4.340 0.000 0.000 0.278 313 L C -0.326 176.738 176.870 0.323 0.000 1.113 313 L CA 0.614 55.659 54.840 0.342 0.000 0.849 313 L CB 1.115 43.455 42.059 0.468 0.000 1.155 313 L HN 0.474 nan 8.230 nan 0.000 0.452 314 V N 4.799 124.835 119.914 0.204 0.000 2.448 314 V HA 0.570 4.690 4.120 0.000 0.000 0.295 314 V C 0.609 176.520 176.094 -0.304 0.000 1.025 314 V CA -0.452 61.814 62.300 -0.056 0.000 0.859 314 V CB 1.423 33.149 31.823 -0.163 0.000 0.988 314 V HN 0.873 nan 8.190 nan 0.000 0.431 315 G N 3.103 111.642 108.800 -0.436 0.000 2.607 315 G HA2 0.340 4.300 3.960 0.000 0.000 0.332 315 G HA3 0.340 4.300 3.960 0.000 0.000 0.332 315 G C -0.277 174.330 174.900 -0.489 0.000 1.046 315 G CA -0.341 44.254 45.100 -0.842 0.000 1.099 315 G HN 0.619 nan 8.290 nan 0.000 0.451 316 N N 1.267 119.700 118.700 -0.445 0.000 2.445 316 N HA 0.258 4.998 4.740 0.000 0.000 0.264 316 N C 0.693 176.099 175.510 -0.173 0.000 1.227 316 N CA -0.326 52.578 53.050 -0.244 0.000 0.963 316 N CB 0.428 38.814 38.487 -0.169 0.000 1.188 316 N HN 0.482 nan 8.380 nan 0.000 0.491 317 K N -0.246 120.077 120.400 -0.129 0.000 3.167 317 K HA -0.173 4.147 4.320 0.000 0.000 0.272 317 K C 0.605 177.151 176.600 -0.090 0.000 1.137 317 K CA 0.735 56.966 56.287 -0.094 0.000 0.800 317 K CB -2.590 29.882 32.500 -0.046 0.000 1.253 317 K HN 0.699 nan 8.250 nan 0.000 0.497 318 C N -1.065 118.169 119.300 -0.111 0.000 2.511 318 C HA -0.003 4.457 4.460 0.000 0.000 0.277 318 C C 1.909 176.852 174.990 -0.079 0.000 1.451 318 C CA 0.491 59.455 59.018 -0.090 0.000 1.735 318 C CB -0.611 27.066 27.740 -0.105 0.000 1.704 318 C HN 0.588 nan 8.230 nan 0.000 0.571 319 D N 1.112 121.457 120.400 -0.091 0.000 2.289 319 D HA -0.009 4.631 4.640 0.000 0.000 0.207 319 D C 0.676 176.941 176.300 -0.059 0.000 0.966 319 D CA 0.259 54.208 54.000 -0.086 0.000 0.868 319 D CB -0.185 40.542 40.800 -0.121 0.000 0.943 319 D HN 0.524 nan 8.370 nan 0.000 0.514 320 L N 1.057 122.251 121.223 -0.048 0.000 2.367 320 L HA 0.261 4.601 4.340 0.000 0.000 0.275 320 L C 1.628 178.487 176.870 -0.019 0.000 1.129 320 L CA -0.492 54.333 54.840 -0.026 0.000 0.839 320 L CB 1.499 43.550 42.059 -0.013 0.000 1.133 320 L HN -0.052 nan 8.230 nan 0.000 0.453 321 A N 3.251 126.063 122.820 -0.013 0.000 2.014 321 A HA 0.065 4.385 4.320 0.000 0.000 0.218 321 A C 1.619 179.201 177.584 -0.003 0.000 1.163 321 A CA 0.990 53.021 52.037 -0.009 0.000 0.652 321 A CB -0.230 18.766 19.000 -0.008 0.000 0.808 321 A HN 0.778 nan 8.150 nan 0.000 0.449 322 A N 0.618 123.439 122.820 0.002 0.000 3.029 322 A HA 0.303 4.623 4.320 0.000 0.000 0.251 322 A C 0.728 178.318 177.584 0.010 0.000 1.749 322 A CA -0.344 51.698 52.037 0.007 0.000 1.386 322 A CB -0.905 18.103 19.000 0.012 0.000 1.043 322 A HN 0.490 nan 8.150 nan 0.000 0.638 323 R N 0.712 121.215 120.500 0.005 0.000 2.442 323 R HA 0.195 4.535 4.340 0.000 0.000 0.291 323 R C 0.834 177.137 176.300 0.004 0.000 1.069 323 R CA 1.041 57.145 56.100 0.007 0.000 1.022 323 R CB 0.422 30.723 30.300 0.001 0.000 0.976 323 R HN 0.467 nan 8.270 nan 0.000 0.443 324 T N -0.269 114.291 114.554 0.009 0.000 3.043 324 T HA 0.195 4.545 4.350 0.000 0.000 0.272 324 T C -0.105 174.575 174.700 -0.033 0.000 0.990 324 T CA -0.300 61.799 62.100 -0.000 0.000 0.897 324 T CB 0.568 69.448 68.868 0.020 0.000 1.111 324 T HN 0.213 nan 8.240 nan 0.000 0.529 325 V N 3.402 123.287 119.914 -0.048 0.000 2.380 325 V HA 0.369 4.489 4.120 0.000 0.000 0.286 325 V C -0.109 175.906 176.094 -0.132 0.000 1.015 325 V CA -1.311 60.888 62.300 -0.168 0.000 0.834 325 V CB 1.347 33.054 31.823 -0.195 0.000 1.009 325 V HN 0.598 nan 8.190 nan 0.000 0.428 326 E N 3.055 123.162 120.200 -0.154 0.000 2.398 326 E HA 0.187 4.537 4.350 0.000 0.000 0.263 326 E C 0.624 177.166 176.600 -0.097 0.000 1.046 326 E CA -0.122 56.222 56.400 -0.093 0.000 0.908 326 E CB 1.132 30.784 29.700 -0.080 0.000 0.963 326 E HN 0.444 nan 8.360 nan 0.000 0.431 327 S N 2.014 117.711 115.700 -0.004 0.000 2.399 327 S HA -0.195 4.275 4.470 0.000 0.000 0.231 327 S C 1.668 176.251 174.600 -0.030 0.000 1.022 327 S CA 1.300 59.544 58.200 0.073 0.000 0.983 327 S CB -0.290 63.001 63.200 0.152 0.000 0.803 327 S HN 0.560 nan 8.310 nan 0.000 0.480 328 R N 2.345 122.818 120.500 -0.044 0.000 2.083 328 R HA -0.147 4.193 4.340 0.000 0.000 0.237 328 R C 2.372 178.610 176.300 -0.103 0.000 1.137 328 R CA 2.086 58.153 56.100 -0.055 0.000 0.951 328 R CB -0.808 29.469 30.300 -0.038 0.000 0.851 328 R HN 0.707 nan 8.270 nan 0.000 0.434 329 Q N -1.238 118.479 119.800 -0.139 0.000 2.224 329 Q HA 0.012 4.352 4.340 0.000 0.000 0.203 329 Q C 1.793 177.721 176.000 -0.120 0.000 0.970 329 Q CA 1.422 57.150 55.803 -0.125 0.000 0.865 329 Q CB -0.219 28.432 28.738 -0.145 0.000 0.922 329 Q HN 0.316 nan 8.270 nan 0.000 0.445 330 A N 1.343 123.984 122.820 -0.299 0.000 1.898 330 A HA -0.139 4.181 4.320 0.000 0.000 0.214 330 A C 2.076 179.328 177.584 -0.554 0.000 1.183 330 A CA 1.144 52.944 52.037 -0.395 0.000 0.622 330 A CB -0.304 18.274 19.000 -0.704 0.000 0.824 330 A HN 0.436 nan 8.150 nan 0.000 0.444 331 Q N -0.140 119.379 119.800 -0.468 0.000 2.084 331 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 331 Q C 1.331 177.258 176.000 -0.122 0.000 0.978 331 Q CA 1.502 57.191 55.803 -0.190 0.000 0.844 331 Q CB -0.223 28.508 28.738 -0.011 0.000 0.898 331 Q HN 0.566 nan 8.270 nan 0.000 0.426 332 D N 0.558 120.882 120.400 -0.126 0.000 2.178 332 D HA -0.133 4.507 4.640 0.000 0.000 0.202 332 D C 1.745 177.934 176.300 -0.185 0.000 0.974 332 D CA 0.661 54.593 54.000 -0.112 0.000 0.841 332 D CB -0.093 40.656 40.800 -0.086 0.000 0.953 332 D HN 0.100 nan 8.370 nan 0.000 0.478 333 L N 0.642 121.714 121.223 -0.253 0.000 2.072 333 L HA 0.024 4.364 4.340 0.000 0.000 0.205 333 L C 2.071 178.582 176.870 -0.599 0.000 1.079 333 L CA 1.421 55.956 54.840 -0.509 0.000 0.752 333 L CB -0.553 41.198 42.059 -0.513 0.000 0.906 333 L HN -0.029 nan 8.230 nan 0.000 0.436 334 A N -0.514 122.143 122.820 -0.272 0.000 1.930 334 A HA -0.202 4.118 4.320 0.000 0.000 0.217 334 A C 2.518 180.095 177.584 -0.012 0.000 1.175 334 A CA 1.556 53.563 52.037 -0.051 0.000 0.627 334 A CB -0.609 18.449 19.000 0.098 0.000 0.815 334 A HN 0.488 nan 8.150 nan 0.000 0.443 335 R N 0.466 120.933 120.500 -0.055 0.000 2.075 335 R HA -0.134 4.206 4.340 0.000 0.000 0.232 335 R C 2.431 178.716 176.300 -0.025 0.000 1.126 335 R CA 2.038 58.127 56.100 -0.019 0.000 0.963 335 R CB -0.314 29.969 30.300 -0.027 0.000 0.858 335 R HN 0.629 nan 8.270 nan 0.000 0.435 336 S N -0.521 115.118 115.700 -0.102 0.000 2.402 336 S HA -0.132 4.338 4.470 0.000 0.000 0.229 336 S C 1.685 176.323 174.600 0.062 0.000 1.021 336 S CA 0.697 58.853 58.200 -0.074 0.000 0.974 336 S CB -0.406 62.690 63.200 -0.174 0.000 0.800 336 S HN 0.374 nan 8.310 nan 0.000 0.484 337 Y N 2.142 122.414 120.300 -0.046 0.000 2.516 337 Y HA 0.322 4.872 4.550 0.000 0.000 0.291 337 Y C 2.180 178.072 175.900 -0.013 0.000 1.131 337 Y CA -0.650 57.426 58.100 -0.041 0.000 1.281 337 Y CB -1.066 37.363 38.460 -0.051 0.000 1.013 337 Y HN 0.463 nan 8.280 nan 0.000 0.554 338 G N 1.227 110.115 108.800 0.146 0.000 2.176 338 G HA2 -0.276 3.685 3.960 0.000 0.000 0.252 338 G HA3 -0.276 3.685 3.960 0.000 0.000 0.252 338 G C 0.241 175.200 174.900 0.099 0.000 1.024 338 G CA 0.547 45.704 45.100 0.095 0.000 0.755 338 G HN 0.490 nan 8.290 nan 0.000 0.507 339 I N -3.022 117.625 120.570 0.128 0.000 3.067 339 I HA 0.872 5.042 4.170 0.000 0.000 0.312 339 I C -2.270 173.923 176.117 0.127 0.000 1.073 339 I CA -3.230 58.142 61.300 0.120 0.000 1.016 339 I CB 2.198 40.281 38.000 0.138 0.000 1.227 339 I HN -0.076 nan 8.210 nan 0.000 0.456 340 P HA 0.151 nan 4.420 nan 0.000 0.277 340 P C -1.800 175.613 177.300 0.189 0.000 1.240 340 P CA 0.121 63.293 63.100 0.119 0.000 0.798 340 P CB 0.823 32.564 31.700 0.067 0.000 0.979 341 Y N 2.556 122.886 120.300 0.050 0.000 2.328 341 Y HA 0.575 5.125 4.550 0.000 0.000 0.336 341 Y C -0.921 174.995 175.900 0.028 0.000 0.960 341 Y CA -1.176 56.963 58.100 0.065 0.000 1.134 341 Y CB 0.815 39.327 38.460 0.086 0.000 1.166 341 Y HN 0.193 nan 8.280 nan 0.000 0.464 342 I N 6.105 126.350 120.570 -0.540 0.000 2.499 342 I HA 0.292 4.462 4.170 0.000 0.000 0.288 342 I C -0.722 174.986 176.117 -0.681 0.000 1.048 342 I CA -0.813 60.165 61.300 -0.537 0.000 1.062 342 I CB 1.978 39.821 38.000 -0.262 0.000 1.238 342 I HN 0.527 nan 8.210 nan 0.000 0.426 343 E N 4.744 124.570 120.200 -0.623 0.000 2.259 343 E HA 0.405 4.755 4.350 0.000 0.000 0.281 343 E C -0.379 176.053 176.600 -0.281 0.000 1.027 343 E CA -0.235 55.904 56.400 -0.435 0.000 0.838 343 E CB 1.834 31.357 29.700 -0.295 0.000 1.066 343 E HN 0.675 nan 8.360 nan 0.000 0.401 344 T N -0.900 113.506 114.554 -0.247 0.000 2.864 344 T HA 0.569 4.919 4.350 0.000 0.000 0.289 344 T C -0.424 174.175 174.700 -0.169 0.000 1.082 344 T CA -0.938 61.047 62.100 -0.191 0.000 1.009 344 T CB 1.866 70.627 68.868 -0.179 0.000 1.234 344 T HN 0.226 nan 8.240 nan 0.000 0.526 345 S N -0.729 114.877 115.700 -0.156 0.000 2.680 345 S HA 0.571 5.041 4.470 0.000 0.000 0.262 345 S C 0.829 175.313 174.600 -0.194 0.000 1.138 345 S CA -0.136 57.958 58.200 -0.176 0.000 1.072 345 S CB 0.579 63.672 63.200 -0.179 0.000 1.097 345 S HN 1.196 nan 8.310 nan 0.000 0.468 346 A N 4.567 127.276 122.820 -0.186 0.000 2.121 346 A HA 0.051 4.371 4.320 0.000 0.000 0.218 346 A C 1.926 179.265 177.584 -0.407 0.000 1.154 346 A CA 1.327 53.279 52.037 -0.143 0.000 0.679 346 A CB -0.271 18.749 19.000 0.033 0.000 0.795 346 A HN 0.782 nan 8.150 nan 0.000 0.458 347 K N -0.274 119.653 120.400 -0.788 0.000 2.021 347 K HA -0.100 4.220 4.320 0.000 0.000 0.205 347 K C 1.943 178.219 176.600 -0.540 0.000 1.047 347 K CA 1.756 57.275 56.287 -1.280 0.000 0.943 347 K CB -0.177 31.669 32.500 -1.089 0.000 0.725 347 K HN 0.529 nan 8.250 nan 0.000 0.439 348 T N -2.244 112.109 114.554 -0.335 0.000 3.081 348 T HA 0.117 4.467 4.350 0.000 0.000 0.250 348 T C 0.868 175.485 174.700 -0.139 0.000 1.100 348 T CA 0.265 62.251 62.100 -0.190 0.000 1.038 348 T CB 0.108 68.886 68.868 -0.149 0.000 0.962 348 T HN 0.443 nan 8.240 nan 0.000 0.516 349 R N 0.214 120.623 120.500 -0.153 0.000 3.954 349 R HA -0.183 4.157 4.340 0.000 0.000 0.422 349 R C 0.032 176.270 176.300 -0.104 0.000 1.091 349 R CA 0.790 56.825 56.100 -0.108 0.000 1.168 349 R CB -1.992 28.263 30.300 -0.075 0.000 1.752 349 R HN 0.734 nan 8.270 nan 0.000 0.547 350 Q N 0.065 119.796 119.800 -0.115 0.000 2.255 350 Q HA 0.210 4.550 4.340 0.000 0.000 0.280 350 Q C 1.136 177.066 176.000 -0.116 0.000 1.068 350 Q CA 1.380 57.119 55.803 -0.107 0.000 0.911 350 Q CB 0.376 29.048 28.738 -0.109 0.000 1.157 350 Q HN 0.451 nan 8.270 nan 0.000 0.380 351 G N 2.658 111.392 108.800 -0.110 0.000 2.196 351 G HA2 -0.319 3.641 3.960 0.000 0.000 0.268 351 G HA3 -0.319 3.641 3.960 0.000 0.000 0.268 351 G C 0.630 175.456 174.900 -0.123 0.000 0.975 351 G CA 0.428 45.454 45.100 -0.124 0.000 0.648 351 G HN 0.569 nan 8.290 nan 0.000 0.538 352 V N 0.205 120.057 119.914 -0.102 0.000 2.261 352 V HA -0.178 3.942 4.120 0.000 0.000 0.246 352 V C 2.582 178.639 176.094 -0.061 0.000 1.047 352 V CA 2.848 65.121 62.300 -0.045 0.000 1.015 352 V CB -0.534 31.265 31.823 -0.039 0.000 0.642 352 V HN 0.610 nan 8.190 nan 0.000 0.446 353 E N -0.227 119.839 120.200 -0.223 0.000 2.077 353 E HA -0.268 4.082 4.350 0.000 0.000 0.193 353 E C 2.039 178.341 176.600 -0.497 0.000 0.989 353 E CA 1.448 57.507 56.400 -0.568 0.000 0.800 353 E CB -0.240 29.129 29.700 -0.552 0.000 0.746 353 E HN 0.602 nan 8.360 nan 0.000 0.452 354 D N 0.514 120.783 120.400 -0.218 0.000 2.116 354 D HA -0.180 4.460 4.640 0.000 0.000 0.193 354 D C 1.878 178.128 176.300 -0.084 0.000 0.998 354 D CA 1.681 55.622 54.000 -0.098 0.000 0.836 354 D CB -0.135 40.615 40.800 -0.083 0.000 0.951 354 D HN 0.150 nan 8.370 nan 0.000 0.449 355 A N -0.706 122.037 122.820 -0.129 0.000 1.883 355 A HA -0.138 4.183 4.320 0.000 0.000 0.217 355 A C 2.281 179.746 177.584 -0.198 0.000 1.186 355 A CA 1.392 53.316 52.037 -0.188 0.000 0.624 355 A CB -1.176 17.655 19.000 -0.282 0.000 0.822 355 A HN 0.335 nan 8.150 nan 0.000 0.444 356 F N -1.883 117.979 119.950 -0.146 0.000 2.206 356 F HA -0.077 4.450 4.527 0.000 0.000 0.298 356 F C 2.246 178.094 175.800 0.080 0.000 1.090 356 F CA 1.123 59.080 58.000 -0.072 0.000 1.323 356 F CB -0.413 38.517 39.000 -0.117 0.000 1.028 356 F HN 0.243 nan 8.300 nan 0.000 0.492 357 Y N -0.060 120.300 120.300 0.099 0.000 2.314 357 Y HA -0.123 4.427 4.550 0.000 0.000 0.293 357 Y C 2.633 178.509 175.900 -0.040 0.000 1.129 357 Y CA 0.949 59.053 58.100 0.006 0.000 1.201 357 Y CB -1.842 36.620 38.460 0.003 0.000 0.999 357 Y HN -0.013 nan 8.280 nan 0.000 0.541 358 T N 0.590 115.217 114.554 0.123 0.000 2.867 358 T HA -0.123 4.227 4.350 0.000 0.000 0.268 358 T C 2.034 176.739 174.700 0.009 0.000 1.057 358 T CA 0.948 63.073 62.100 0.042 0.000 1.136 358 T CB -0.464 68.411 68.868 0.012 0.000 0.874 358 T HN 0.143 nan 8.240 nan 0.000 0.466 359 L N 1.241 122.463 121.223 -0.002 0.000 2.109 359 L HA 0.071 4.411 4.340 0.000 0.000 0.207 359 L C 2.348 179.182 176.870 -0.060 0.000 1.086 359 L CA 1.314 56.138 54.840 -0.026 0.000 0.760 359 L CB -0.645 41.384 42.059 -0.050 0.000 0.910 359 L HN 0.047 nan 8.230 nan 0.000 0.437 360 V N 0.027 119.883 119.914 -0.097 0.000 2.343 360 V HA -0.276 3.844 4.120 0.000 0.000 0.247 360 V C 2.696 178.591 176.094 -0.332 0.000 1.051 360 V CA 2.071 64.162 62.300 -0.347 0.000 1.036 360 V CB -0.677 30.914 31.823 -0.386 0.000 0.654 360 V HN 0.451 nan 8.190 nan 0.000 0.451 361 R N -0.331 120.076 120.500 -0.155 0.000 2.115 361 R HA -0.173 4.167 4.340 0.000 0.000 0.230 361 R C 2.319 178.604 176.300 -0.025 0.000 1.111 361 R CA 1.369 57.420 56.100 -0.081 0.000 0.976 361 R CB -0.254 30.028 30.300 -0.030 0.000 0.870 361 R HN 0.432 nan 8.270 nan 0.000 0.445 362 E N 0.963 121.154 120.200 -0.013 0.000 2.077 362 E HA -0.110 4.240 4.350 0.000 0.000 0.193 362 E C 1.780 178.421 176.600 0.067 0.000 0.989 362 E CA 1.111 57.529 56.400 0.030 0.000 0.800 362 E CB -0.062 29.652 29.700 0.024 0.000 0.746 362 E HN 0.258 nan 8.360 nan 0.000 0.452 363 I N -0.059 120.537 120.570 0.044 0.000 2.226 363 I HA -0.252 3.918 4.170 0.000 0.000 0.245 363 I C 2.604 178.845 176.117 0.207 0.000 1.100 363 I CA 1.064 62.446 61.300 0.137 0.000 1.374 363 I CB -0.268 37.818 38.000 0.143 0.000 1.057 363 I HN 0.059 nan 8.210 nan 0.000 0.413 364 R N 0.980 121.565 120.500 0.142 0.000 2.081 364 R HA -0.216 4.124 4.340 0.000 0.000 0.235 364 R C 2.313 178.688 176.300 0.125 0.000 1.131 364 R CA 1.651 57.859 56.100 0.179 0.000 0.960 364 R CB -0.098 30.271 30.300 0.115 0.000 0.856 364 R HN 0.421 nan 8.270 nan 0.000 0.436 365 Q N -1.139 118.723 119.800 0.102 0.000 2.124 365 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 365 Q C 2.120 178.189 176.000 0.115 0.000 0.977 365 Q CA 1.642 57.499 55.803 0.091 0.000 0.850 365 Q CB -0.255 28.531 28.738 0.080 0.000 0.901 365 Q HN 0.545 nan 8.270 nan 0.000 0.429 366 H N 0.842 119.947 119.070 0.058 0.000 2.333 366 H HA 0.045 4.601 4.556 0.000 0.000 0.302 366 H C 0.411 175.775 175.328 0.061 0.000 1.075 366 H CA 0.793 56.876 56.048 0.059 0.000 1.348 366 H CB 0.416 30.219 29.762 0.068 0.000 1.393 366 H HN 0.028 nan 8.280 nan 0.000 0.509 367 K N 0.000 120.423 120.400 0.039 0.000 2.780 367 K HA 0.000 4.320 4.320 0.000 0.000 0.191 367 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 367 K CB 0.000 32.559 32.500 0.097 0.000 1.064 367 K HN 0.000 nan 8.250 nan 0.000 0.543