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 1im9_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.282 176.300 -0.030 0.000 1.140 0 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 0 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 1 I N 0.492 121.016 120.570 -0.076 0.000 3.060 1 I HA 0.427 4.597 4.170 0.000 0.000 0.285 1 I C -0.494 175.609 176.117 -0.024 0.000 1.190 1 I CA 0.202 61.461 61.300 -0.069 0.000 1.363 1 I CB 0.868 38.791 38.000 -0.129 0.000 1.396 1 I HN 0.687 nan 8.210 nan 0.000 0.607 2 Q N 3.546 123.371 119.800 0.042 0.000 2.327 2 Q HA 0.509 4.849 4.340 0.000 0.000 0.265 2 Q C -1.600 174.501 176.000 0.167 0.000 0.993 2 Q CA -0.846 55.053 55.803 0.160 0.000 0.885 2 Q CB 2.608 31.443 28.738 0.161 0.000 1.379 2 Q HN 0.677 nan 8.270 nan 0.000 0.408 3 R N 0.782 121.433 120.500 0.251 0.000 2.670 3 R HA 0.576 4.916 4.340 0.000 0.000 0.289 3 R C -0.682 175.727 176.300 0.183 0.000 0.965 3 R CA -0.795 55.414 56.100 0.183 0.000 0.899 3 R CB 2.109 32.500 30.300 0.151 0.000 1.173 3 R HN 0.377 nan 8.270 nan 0.000 0.456 4 T N 4.421 119.046 114.554 0.118 0.000 2.897 4 T HA 0.242 4.593 4.350 0.000 0.000 0.294 4 T C -2.102 172.621 174.700 0.038 0.000 1.004 4 T CA -1.105 61.035 62.100 0.066 0.000 1.106 4 T CB 0.960 69.867 68.868 0.065 0.000 0.949 4 T HN 0.375 nan 8.240 nan 0.000 0.520 5 P HA 0.248 nan 4.420 nan 0.000 0.275 5 P C -0.676 176.635 177.300 0.018 0.000 1.227 5 P CA -0.505 62.606 63.100 0.019 0.000 0.781 5 P CB 0.923 32.500 31.700 -0.205 0.000 0.906 6 K N 2.520 122.945 120.400 0.042 0.000 2.098 6 K HA 0.609 4.930 4.320 0.000 0.000 0.257 6 K C -0.001 176.603 176.600 0.007 0.000 0.999 6 K CA -0.711 55.589 56.287 0.021 0.000 0.924 6 K CB 0.832 33.342 32.500 0.018 0.000 1.028 6 K HN 0.452 nan 8.250 nan 0.000 0.466 7 I N 1.887 122.476 120.570 0.031 0.000 2.512 7 I HA 0.162 4.332 4.170 0.000 0.000 0.287 7 I C -0.846 175.346 176.117 0.124 0.000 1.069 7 I CA -0.577 60.757 61.300 0.056 0.000 1.056 7 I CB 2.024 40.045 38.000 0.035 0.000 1.229 7 I HN 0.413 nan 8.210 nan 0.000 0.429 8 Q N 4.973 124.903 119.800 0.216 0.000 2.365 8 Q HA 0.707 5.047 4.340 0.000 0.000 0.269 8 Q C -1.350 174.915 176.000 0.441 0.000 1.061 8 Q CA -0.910 55.079 55.803 0.311 0.000 0.816 8 Q CB 3.726 32.649 28.738 0.308 0.000 1.325 8 Q HN 0.373 nan 8.270 nan 0.000 0.446 9 V N 3.748 123.929 119.914 0.445 0.000 2.483 9 V HA 0.575 4.695 4.120 0.000 0.000 0.297 9 V C -1.321 175.099 176.094 0.544 0.000 1.027 9 V CA -0.603 61.916 62.300 0.366 0.000 0.855 9 V CB 0.643 32.628 31.823 0.270 0.000 0.995 9 V HN 0.751 nan 8.190 nan 0.000 0.424 10 Y N 1.820 122.175 120.300 0.091 0.000 2.750 10 Y HA 0.773 5.323 4.550 0.000 0.000 0.335 10 Y C -0.244 175.590 175.900 -0.110 0.000 1.252 10 Y CA -1.311 56.860 58.100 0.120 0.000 1.064 10 Y CB 0.765 39.333 38.460 0.181 0.000 1.321 10 Y HN 0.527 nan 8.280 nan 0.000 0.451 11 S N 0.562 116.295 115.700 0.055 0.000 2.713 11 S HA 0.465 4.935 4.470 0.000 0.000 0.283 11 S C 0.824 175.460 174.600 0.060 0.000 1.161 11 S CA -0.350 57.828 58.200 -0.035 0.000 0.999 11 S CB 2.114 65.395 63.200 0.136 0.000 1.039 11 S HN 1.032 nan 8.310 nan 0.000 0.548 12 R N 0.220 120.716 120.500 -0.006 0.000 2.073 12 R HA 0.050 4.390 4.340 0.000 0.000 0.229 12 R C -0.123 175.988 176.300 -0.316 0.000 1.120 12 R CA 1.028 57.011 56.100 -0.195 0.000 0.967 12 R CB -0.220 29.886 30.300 -0.323 0.000 0.862 12 R HN 0.849 nan 8.270 nan 0.000 0.436 13 H N -0.903 118.253 119.070 0.144 0.000 2.771 13 H HA 0.382 4.939 4.556 0.000 0.000 0.367 13 H C -2.465 172.948 175.328 0.141 0.000 1.172 13 H CA -2.522 53.597 56.048 0.119 0.000 1.186 13 H CB 1.428 31.247 29.762 0.094 0.000 1.790 13 H HN -0.001 nan 8.280 nan 0.000 0.556 14 P HA 0.023 nan 4.420 nan 0.000 0.258 14 P C -0.896 176.525 177.300 0.202 0.000 1.187 14 P CA 0.216 63.437 63.100 0.201 0.000 0.767 14 P CB 0.155 31.941 31.700 0.144 0.000 0.770 15 A N 4.114 127.085 122.820 0.251 0.000 2.454 15 A HA 0.169 4.489 4.320 0.000 0.000 0.260 15 A C 0.245 177.927 177.584 0.164 0.000 1.106 15 A CA 0.172 52.357 52.037 0.247 0.000 0.780 15 A CB -0.152 19.139 19.000 0.485 0.000 1.044 15 A HN 0.520 nan 8.150 nan 0.000 0.498 16 E N 2.205 122.460 120.200 0.091 0.000 2.224 16 E HA 0.180 4.530 4.350 0.000 0.000 0.265 16 E C -0.910 175.704 176.600 0.023 0.000 0.878 16 E CA -0.998 55.435 56.400 0.055 0.000 0.759 16 E CB 1.220 30.939 29.700 0.033 0.000 1.164 16 E HN 0.734 nan 8.360 nan 0.000 0.414 17 N N 1.373 120.095 118.700 0.037 0.000 2.411 17 N HA 0.031 4.771 4.740 0.000 0.000 0.261 17 N C 0.925 176.431 175.510 -0.007 0.000 1.248 17 N CA 1.364 54.428 53.050 0.023 0.000 0.885 17 N CB 1.099 39.611 38.487 0.041 0.000 1.062 17 N HN 0.923 nan 8.380 nan 0.000 0.471 18 G N 1.477 110.257 108.800 -0.034 0.000 2.195 18 G HA2 -0.267 3.693 3.960 0.000 0.000 0.246 18 G HA3 -0.267 3.693 3.960 0.000 0.000 0.246 18 G C -0.076 174.787 174.900 -0.063 0.000 0.984 18 G CA -0.047 45.029 45.100 -0.040 0.000 0.633 18 G HN 0.539 nan 8.290 nan 0.000 0.525 19 K N 1.049 121.399 120.400 -0.083 0.000 2.206 19 K HA 0.582 4.902 4.320 0.000 0.000 0.264 19 K C 0.399 176.905 176.600 -0.156 0.000 0.967 19 K CA -0.131 56.103 56.287 -0.089 0.000 0.844 19 K CB 1.916 34.385 32.500 -0.053 0.000 1.099 19 K HN 0.177 nan 8.250 nan 0.000 0.441 20 S N 2.321 117.938 115.700 -0.139 0.000 2.566 20 S HA 0.042 4.512 4.470 0.000 0.000 0.280 20 S C -0.004 174.503 174.600 -0.156 0.000 1.343 20 S CA 0.167 58.253 58.200 -0.189 0.000 1.036 20 S CB 0.246 63.371 63.200 -0.125 0.000 0.866 20 S HN 0.757 nan 8.310 nan 0.000 0.526 21 N N 0.510 119.072 118.700 -0.229 0.000 3.547 21 N HA 0.441 5.181 4.740 0.000 0.000 0.347 21 N C -2.150 173.341 175.510 -0.032 0.000 1.533 21 N CA -0.401 52.660 53.050 0.019 0.000 0.848 21 N CB 0.407 38.854 38.487 -0.068 0.000 2.112 21 N HN 0.535 nan 8.380 nan 0.000 0.527 22 F N 0.704 120.783 119.950 0.214 0.000 2.591 22 F HA 0.524 5.051 4.527 0.000 0.000 0.309 22 F C -0.461 175.330 175.800 -0.015 0.000 1.098 22 F CA -0.667 57.435 58.000 0.171 0.000 0.937 22 F CB 1.628 40.657 39.000 0.048 0.000 1.250 22 F HN 0.208 nan 8.300 nan 0.000 0.447 23 L N 4.711 125.805 121.223 -0.215 0.000 2.280 23 L HA 0.529 4.869 4.340 0.000 0.000 0.287 23 L C -0.895 175.752 176.870 -0.371 0.000 1.023 23 L CA -0.366 54.044 54.840 -0.716 0.000 0.819 23 L CB 0.299 41.534 42.059 -1.374 0.000 1.212 23 L HN 0.453 nan 8.230 nan 0.000 0.420 24 N N 3.740 122.156 118.700 -0.472 0.000 2.417 24 N HA 0.420 5.160 4.740 0.000 0.000 0.300 24 N C -1.301 174.005 175.510 -0.341 0.000 1.102 24 N CA -0.330 52.473 53.050 -0.411 0.000 0.886 24 N CB 2.069 40.086 38.487 -0.782 0.000 1.203 24 N HN 0.585 nan 8.380 nan 0.000 0.496 25 c N 3.379 121.957 118.600 -0.037 0.000 2.547 25 c HA 0.341 4.911 4.570 0.000 0.000 0.327 25 c C -1.050 173.216 174.090 0.294 0.000 1.076 25 c CA -0.757 55.633 56.329 0.101 0.000 1.390 25 c CB -1.356 41.182 42.510 0.047 0.000 1.918 25 c HN 0.674 nan 8.230 nan 0.000 0.438 26 Y N 6.415 126.864 120.300 0.248 0.000 2.341 26 Y HA 0.594 5.144 4.550 0.000 0.000 0.340 26 Y C -0.091 175.971 175.900 0.270 0.000 0.997 26 Y CA -0.540 57.749 58.100 0.315 0.000 1.149 26 Y CB 1.289 39.991 38.460 0.402 0.000 1.171 26 Y HN 0.665 nan 8.280 nan 0.000 0.494 27 V N 3.669 123.579 119.914 -0.006 0.000 2.555 27 V HA 0.970 5.091 4.120 0.000 0.000 0.302 27 V C -0.725 175.374 176.094 0.007 0.000 1.038 27 V CA -0.182 62.093 62.300 -0.043 0.000 0.887 27 V CB 1.088 32.878 31.823 -0.054 0.000 0.991 27 V HN 0.916 nan 8.190 nan 0.000 0.434 28 S N 1.674 117.404 115.700 0.049 0.000 2.615 28 S HA 0.835 5.305 4.470 0.000 0.000 0.269 28 S C 0.522 175.216 174.600 0.156 0.000 1.161 28 S CA 0.021 58.282 58.200 0.101 0.000 0.817 28 S CB 1.098 64.157 63.200 -0.235 0.000 1.131 28 S HN 2.689 nan 8.310 nan 0.000 0.467 29 G N 0.379 109.202 108.800 0.038 0.000 2.147 29 G HA2 -0.167 3.793 3.960 0.000 0.000 0.244 29 G HA3 -0.167 3.793 3.960 0.000 0.000 0.244 29 G C -0.255 174.701 174.900 0.094 0.000 1.005 29 G CA 0.543 45.663 45.100 0.033 0.000 0.713 29 G HN 1.633 nan 8.290 nan 0.000 0.515 30 F N -1.271 118.713 119.950 0.058 0.000 2.457 30 F HA 0.932 5.459 4.527 0.000 0.000 0.330 30 F C 0.169 176.123 175.800 0.257 0.000 1.069 30 F CA -1.904 56.101 58.000 0.008 0.000 1.009 30 F CB 1.422 40.233 39.000 -0.315 0.000 1.276 30 F HN 0.231 nan 8.300 nan 0.000 0.492 31 H N -0.115 119.221 119.070 0.443 0.000 3.153 31 H HA 0.301 4.857 4.556 0.000 0.000 0.323 31 H C -3.159 172.505 175.328 0.559 0.000 1.096 31 H CA -1.622 54.718 56.048 0.487 0.000 1.385 31 H CB 2.561 32.445 29.762 0.204 0.000 2.027 31 H HN 0.362 nan 8.280 nan 0.000 0.499 32 P HA 0.006 nan 4.420 nan 0.000 0.274 32 P C 0.808 178.329 177.300 0.368 0.000 1.264 32 P CA 0.492 63.778 63.100 0.309 0.000 0.795 32 P CB 0.731 32.532 31.700 0.168 0.000 1.064 33 S N -1.971 113.689 115.700 -0.067 0.000 2.387 33 S HA -0.084 4.386 4.470 0.000 0.000 0.226 33 S C 0.208 174.835 174.600 0.046 0.000 1.026 33 S CA 0.753 58.724 58.200 -0.381 0.000 0.972 33 S CB -1.194 61.378 63.200 -1.047 0.000 0.814 33 S HN 0.384 nan 8.310 nan 0.000 0.477 34 D N 1.227 121.633 120.400 0.009 0.000 2.425 34 D HA 0.569 5.209 4.640 0.000 0.000 0.247 34 D C -0.499 175.830 176.300 0.047 0.000 1.147 34 D CA 0.440 54.442 54.000 0.003 0.000 0.879 34 D CB 0.740 41.515 40.800 -0.042 0.000 1.179 34 D HN 0.407 nan 8.370 nan 0.000 0.456 35 I N 0.670 121.225 120.570 -0.024 0.000 2.913 35 I HA 0.239 4.409 4.170 0.000 0.000 0.302 35 I C -1.562 174.472 176.117 -0.138 0.000 1.246 35 I CA -0.760 60.477 61.300 -0.106 0.000 1.010 35 I CB 2.055 39.803 38.000 -0.420 0.000 1.259 35 I HN 0.241 nan 8.210 nan 0.000 0.434 36 E N 5.822 125.924 120.200 -0.164 0.000 2.102 36 E HA 0.522 4.872 4.350 0.000 0.000 0.263 36 E C -1.908 174.529 176.600 -0.272 0.000 0.894 36 E CA -0.551 55.746 56.400 -0.171 0.000 0.746 36 E CB 1.494 31.128 29.700 -0.111 0.000 1.129 36 E HN 0.417 nan 8.360 nan 0.000 0.416 37 V N 4.627 124.273 119.914 -0.446 0.000 2.495 37 V HA 0.444 4.564 4.120 0.000 0.000 0.298 37 V C -0.366 175.474 176.094 -0.424 0.000 1.031 37 V CA -0.791 61.133 62.300 -0.628 0.000 0.871 37 V CB 1.871 32.861 31.823 -1.389 0.000 0.988 37 V HN 0.676 nan 8.190 nan 0.000 0.432 38 D N 3.997 124.251 120.400 -0.243 0.000 2.879 38 D HA 0.528 5.168 4.640 0.000 0.000 0.236 38 D C -0.960 175.295 176.300 -0.075 0.000 1.171 38 D CA -0.369 53.566 54.000 -0.109 0.000 0.868 38 D CB 3.062 43.820 40.800 -0.070 0.000 1.598 38 D HN 0.294 nan 8.370 nan 0.000 0.497 39 L N 1.736 122.940 121.223 -0.031 0.000 2.325 39 L HA 0.532 4.872 4.340 0.000 0.000 0.279 39 L C -0.312 176.562 176.870 0.008 0.000 1.054 39 L CA -0.685 54.145 54.840 -0.018 0.000 0.804 39 L CB 1.097 43.138 42.059 -0.031 0.000 1.200 39 L HN 0.132 nan 8.230 nan 0.000 0.436 40 L N 3.088 124.330 121.223 0.032 0.000 2.365 40 L HA 0.551 4.892 4.340 0.000 0.000 0.273 40 L C -0.457 176.414 176.870 0.001 0.000 1.000 40 L CA -0.665 54.186 54.840 0.018 0.000 0.819 40 L CB 2.072 44.132 42.059 0.001 0.000 1.284 40 L HN 0.501 nan 8.230 nan 0.000 0.418 41 K N 2.632 122.981 120.400 -0.085 0.000 2.339 41 K HA 0.323 4.643 4.320 0.000 0.000 0.264 41 K C -0.455 176.004 176.600 -0.235 0.000 0.986 41 K CA -0.522 55.563 56.287 -0.337 0.000 0.866 41 K CB 0.652 33.043 32.500 -0.181 0.000 1.103 41 K HN 0.658 nan 8.250 nan 0.000 0.441 42 N N 3.380 121.916 118.700 -0.274 0.000 2.669 42 N HA -0.249 4.491 4.740 0.000 0.000 0.266 42 N C 0.577 176.039 175.510 -0.080 0.000 1.024 42 N CA 0.894 53.860 53.050 -0.141 0.000 0.766 42 N CB -0.945 37.472 38.487 -0.116 0.000 0.898 42 N HN 1.063 nan 8.380 nan 0.000 0.548 43 G N -1.455 107.309 108.800 -0.060 0.000 2.228 43 G HA2 -0.374 3.586 3.960 0.000 0.000 0.270 43 G HA3 -0.374 3.586 3.960 0.000 0.000 0.270 43 G C -0.116 174.766 174.900 -0.030 0.000 0.976 43 G CA 0.840 45.920 45.100 -0.034 0.000 0.636 43 G HN 0.497 nan 8.290 nan 0.000 0.542 44 E N 0.206 120.382 120.200 -0.039 0.000 2.179 44 E HA 0.365 4.715 4.350 0.000 0.000 0.275 44 E C 0.617 177.206 176.600 -0.019 0.000 0.945 44 E CA -0.909 55.474 56.400 -0.027 0.000 0.792 44 E CB 1.277 30.961 29.700 -0.026 0.000 1.125 44 E HN 0.483 nan 8.360 nan 0.000 0.397 45 R N 3.594 124.086 120.500 -0.012 0.000 2.538 45 R HA 0.082 4.422 4.340 0.000 0.000 0.282 45 R C -0.114 176.187 176.300 0.003 0.000 1.009 45 R CA 0.032 56.129 56.100 -0.006 0.000 1.063 45 R CB 0.163 30.458 30.300 -0.008 0.000 0.945 45 R HN 0.479 nan 8.270 nan 0.000 0.414 46 I N 3.991 124.568 120.570 0.011 0.000 2.472 46 I HA 0.003 4.173 4.170 0.000 0.000 0.290 46 I C 1.358 177.483 176.117 0.014 0.000 1.016 46 I CA -0.502 60.810 61.300 0.020 0.000 1.348 46 I CB 1.564 39.584 38.000 0.032 0.000 1.417 46 I HN 0.714 nan 8.210 nan 0.000 0.521 47 E N 3.888 124.096 120.200 0.012 0.000 2.016 47 E HA -0.022 4.328 4.350 0.000 0.000 0.190 47 E C 0.280 176.881 176.600 0.003 0.000 0.985 47 E CA 1.230 57.635 56.400 0.008 0.000 0.802 47 E CB 0.080 29.784 29.700 0.006 0.000 0.762 47 E HN 0.433 nan 8.360 nan 0.000 0.448 48 K N 1.229 121.626 120.400 -0.005 0.000 2.273 48 K HA 0.312 4.632 4.320 0.000 0.000 0.287 48 K C -0.976 175.598 176.600 -0.044 0.000 1.089 48 K CA -0.146 56.127 56.287 -0.023 0.000 0.909 48 K CB 1.223 33.708 32.500 -0.024 0.000 1.123 48 K HN -0.166 nan 8.250 nan 0.000 0.473 49 V N 3.385 123.269 119.914 -0.050 0.000 2.623 49 V HA 0.210 4.330 4.120 0.000 0.000 0.304 49 V C -0.348 175.653 176.094 -0.155 0.000 1.054 49 V CA -0.930 61.322 62.300 -0.080 0.000 0.882 49 V CB 1.947 33.793 31.823 0.038 0.000 1.002 49 V HN 0.702 nan 8.190 nan 0.000 0.424 50 E N 2.675 122.613 120.200 -0.436 0.000 2.259 50 E HA 0.754 5.104 4.350 0.000 0.000 0.257 50 E C -1.319 174.925 176.600 -0.593 0.000 0.998 50 E CA -0.826 55.222 56.400 -0.587 0.000 0.866 50 E CB 2.216 31.435 29.700 -0.800 0.000 1.220 50 E HN 0.968 nan 8.360 nan 0.000 0.415 51 H N -2.628 116.167 119.070 -0.459 0.000 3.038 51 H HA 0.315 4.871 4.556 0.000 0.000 0.362 51 H C -0.665 174.579 175.328 -0.141 0.000 1.167 51 H CA -0.976 54.774 56.048 -0.496 0.000 1.197 51 H CB 0.681 29.670 29.762 -1.289 0.000 1.840 51 H HN 0.444 nan 8.280 nan 0.000 0.540 52 S N 1.519 117.269 115.700 0.085 0.000 2.611 52 S HA 0.024 4.494 4.470 0.000 0.000 0.252 52 S C -0.075 174.562 174.600 0.062 0.000 1.369 52 S CA -0.403 57.838 58.200 0.068 0.000 0.975 52 S CB 0.424 63.683 63.200 0.098 0.000 0.937 52 S HN 0.733 nan 8.310 nan 0.000 0.584 53 D N 0.280 120.688 120.400 0.013 0.000 2.264 53 D HA 0.227 4.867 4.640 0.000 0.000 0.249 53 D C -0.144 176.138 176.300 -0.031 0.000 1.070 53 D CA -0.446 53.558 54.000 0.007 0.000 0.912 53 D CB 0.954 41.742 40.800 -0.021 0.000 1.193 53 D HN 0.405 nan 8.370 nan 0.000 0.427 54 L N 2.036 123.252 121.223 -0.012 0.000 2.597 54 L HA 0.043 4.383 4.340 0.000 0.000 0.271 54 L C 0.104 176.926 176.870 -0.080 0.000 1.157 54 L CA 0.953 55.770 54.840 -0.039 0.000 0.928 54 L CB 0.015 42.052 42.059 -0.037 0.000 1.216 54 L HN 0.175 nan 8.230 nan 0.000 0.481 55 S N 3.995 119.546 115.700 -0.248 0.000 2.704 55 S HA 0.893 5.363 4.470 0.000 0.000 0.296 55 S C -1.006 173.474 174.600 -0.200 0.000 1.138 55 S CA -0.575 57.399 58.200 -0.376 0.000 0.875 55 S CB 0.962 63.842 63.200 -0.533 0.000 1.151 55 S HN 0.440 nan 8.310 nan 0.000 0.500 56 F N -0.652 119.376 119.950 0.129 0.000 2.643 56 F HA 0.821 5.348 4.527 0.000 0.000 0.314 56 F C -0.075 175.892 175.800 0.278 0.000 1.096 56 F CA -0.978 57.144 58.000 0.203 0.000 0.953 56 F CB 0.714 39.660 39.000 -0.090 0.000 1.345 56 F HN 0.395 nan 8.300 nan 0.000 0.468 57 S N -0.146 115.802 115.700 0.414 0.000 2.646 57 S HA 0.497 4.967 4.470 0.000 0.000 0.273 57 S C 1.501 176.105 174.600 0.007 0.000 1.168 57 S CA -0.078 58.202 58.200 0.133 0.000 1.013 57 S CB 0.891 64.089 63.200 -0.003 0.000 1.098 57 S HN 0.992 nan 8.310 nan 0.000 0.544 58 K N 1.165 121.497 120.400 -0.112 0.000 2.044 58 K HA -0.209 4.111 4.320 0.000 0.000 0.210 58 K C 1.194 177.558 176.600 -0.394 0.000 1.049 58 K CA 2.341 58.485 56.287 -0.238 0.000 0.927 58 K CB -1.763 nan 32.500 nan 0.000 0.713 58 K HN 0.865 nan 8.250 nan 0.000 0.443 59 D N -3.244 117.018 120.400 -0.231 0.000 2.371 59 D HA -0.036 4.604 4.640 0.000 0.000 0.234 59 D C 0.235 176.497 176.300 -0.063 0.000 1.049 59 D CA 0.282 54.178 54.000 -0.173 0.000 0.907 59 D CB -0.674 40.095 40.800 -0.052 0.000 0.891 59 D HN 0.756 nan 8.370 nan 0.000 0.531 60 W N -0.378 120.853 121.300 -0.115 0.000 1.828 60 W HA -0.291 4.370 4.660 0.000 0.000 0.253 60 W C 0.235 176.471 176.519 -0.471 0.000 1.019 60 W CA 0.395 57.527 57.345 -0.355 0.000 0.447 60 W CB -2.354 26.894 29.460 -0.354 0.000 2.033 60 W HN 0.220 nan 8.180 nan 0.000 1.268 61 S N 0.874 116.521 115.700 -0.088 0.000 2.545 61 S HA 0.607 5.078 4.470 0.000 0.000 0.275 61 S C -0.084 174.342 174.600 -0.289 0.000 1.299 61 S CA -0.730 57.342 58.200 -0.212 0.000 1.048 61 S CB 0.712 63.874 63.200 -0.062 0.000 0.938 61 S HN 0.069 nan 8.310 nan 0.000 0.496 62 F N 1.943 121.731 119.950 -0.269 0.000 2.406 62 F HA 0.522 5.049 4.527 0.000 0.000 0.327 62 F C 0.332 175.816 175.800 -0.527 0.000 1.153 62 F CA -0.578 57.163 58.000 -0.431 0.000 1.218 62 F CB 0.400 38.943 39.000 -0.762 0.000 1.215 62 F HN 0.763 nan 8.300 nan 0.000 0.570 63 Y N -0.711 119.569 120.300 -0.033 0.000 2.544 63 Y HA 0.826 5.376 4.550 0.000 0.000 0.342 63 Y C -2.044 174.063 175.900 0.346 0.000 1.062 63 Y CA -1.965 56.214 58.100 0.133 0.000 1.023 63 Y CB 1.057 39.605 38.460 0.145 0.000 1.308 63 Y HN 0.487 nan 8.280 nan 0.000 0.457 64 L N 3.605 125.131 121.223 0.505 0.000 2.466 64 L HA 0.574 4.914 4.340 0.000 0.000 0.258 64 L C -1.670 175.562 176.870 0.604 0.000 0.973 64 L CA -1.094 54.013 54.840 0.445 0.000 0.826 64 L CB 2.623 44.954 42.059 0.453 0.000 1.372 64 L HN 0.752 nan 8.230 nan 0.000 0.409 65 L N 1.410 122.931 121.223 0.498 0.000 2.329 65 L HA 0.610 4.951 4.340 0.000 0.000 0.279 65 L C -1.642 175.489 176.870 0.435 0.000 1.014 65 L CA -0.034 55.114 54.840 0.513 0.000 0.814 65 L CB 1.416 43.667 42.059 0.319 0.000 1.257 65 L HN 0.305 nan 8.230 nan 0.000 0.424 66 Y N 5.112 125.597 120.300 0.308 0.000 2.361 66 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 66 Y C -0.893 175.141 175.900 0.224 0.000 0.965 66 Y CA -0.443 57.797 58.100 0.233 0.000 1.091 66 Y CB 1.528 40.055 38.460 0.111 0.000 1.182 66 Y HN 0.572 nan 8.280 nan 0.000 0.450 67 Y N -0.341 120.020 120.300 0.101 0.000 2.588 67 Y HA 0.867 5.417 4.550 0.000 0.000 0.343 67 Y C -0.857 175.093 175.900 0.083 0.000 1.065 67 Y CA -1.675 56.457 58.100 0.053 0.000 1.038 67 Y CB 1.874 40.367 38.460 0.056 0.000 1.297 67 Y HN 0.461 nan 8.280 nan 0.000 0.467 68 T N 1.037 115.666 114.554 0.125 0.000 2.982 68 T HA 0.222 4.572 4.350 0.000 0.000 0.321 68 T C -1.689 172.988 174.700 -0.037 0.000 1.229 68 T CA -0.702 61.406 62.100 0.013 0.000 1.044 68 T CB 1.516 70.341 68.868 -0.070 0.000 1.184 68 T HN 0.883 nan 8.240 nan 0.000 0.477 69 E N 3.109 123.194 120.200 -0.192 0.000 2.360 69 E HA 0.472 4.822 4.350 0.000 0.000 0.269 69 E C -0.900 175.622 176.600 -0.130 0.000 1.022 69 E CA 0.016 56.084 56.400 -0.554 0.000 0.887 69 E CB 0.422 29.828 29.700 -0.489 0.000 0.990 69 E HN 0.510 nan 8.360 nan 0.000 0.426 70 F N -0.177 119.517 119.950 -0.427 0.000 2.817 70 F HA 0.459 4.986 4.527 0.000 0.000 0.317 70 F C -1.726 173.938 175.800 -0.227 0.000 1.168 70 F CA -1.057 56.779 58.000 -0.273 0.000 0.911 70 F CB 1.171 39.975 39.000 -0.327 0.000 1.337 70 F HN 0.082 nan 8.300 nan 0.000 0.464 71 T N 2.719 116.903 114.554 -0.617 0.000 2.890 71 T HA 0.541 4.891 4.350 0.000 0.000 0.295 71 T C -2.955 171.473 174.700 -0.453 0.000 0.993 71 T CA -1.111 60.618 62.100 -0.617 0.000 0.979 71 T CB 1.617 70.339 68.868 -0.243 0.000 0.967 71 T HN 0.400 nan 8.240 nan 0.000 0.441 72 P HA 0.213 nan 4.420 nan 0.000 0.269 72 P C 0.794 178.151 177.300 0.094 0.000 1.215 72 P CA -0.146 62.947 63.100 -0.012 0.000 0.780 72 P CB 0.596 32.340 31.700 0.075 0.000 0.898 73 T N -2.394 112.286 114.554 0.211 0.000 3.092 73 T HA 0.165 4.515 4.350 0.000 0.000 0.273 73 T C 0.818 175.591 174.700 0.122 0.000 0.898 73 T CA 0.445 62.627 62.100 0.136 0.000 0.868 73 T CB -0.350 68.594 68.868 0.126 0.000 1.228 73 T HN 0.610 nan 8.240 nan 0.000 0.555 74 E N 0.506 120.801 120.200 0.159 0.000 4.380 74 E HA -0.293 4.057 4.350 0.000 0.000 0.319 74 E C 0.809 177.461 176.600 0.086 0.000 0.642 74 E CA 1.326 57.787 56.400 0.101 0.000 1.849 74 E CB -1.851 27.885 29.700 0.060 0.000 1.830 74 E HN 0.404 nan 8.360 nan 0.000 0.473 75 K N 0.423 120.877 120.400 0.091 0.000 2.348 75 K HA 0.113 4.433 4.320 0.000 0.000 0.194 75 K C -0.288 176.352 176.600 0.066 0.000 1.052 75 K CA 0.360 56.684 56.287 0.061 0.000 1.004 75 K CB 0.361 32.886 32.500 0.042 0.000 0.873 75 K HN 0.168 nan 8.250 nan 0.000 0.523 76 D N 2.600 123.071 120.400 0.118 0.000 2.348 76 D HA 0.066 4.706 4.640 0.000 0.000 0.253 76 D C -0.501 175.874 176.300 0.126 0.000 1.161 76 D CA 0.478 54.518 54.000 0.067 0.000 0.876 76 D CB 0.997 41.897 40.800 0.166 0.000 1.160 76 D HN 0.050 nan 8.370 nan 0.000 0.459 77 E N 2.305 122.484 120.200 -0.035 0.000 2.145 77 E HA 0.232 4.583 4.350 0.000 0.000 0.262 77 E C -0.589 176.012 176.600 0.002 0.000 0.883 77 E CA -0.639 55.818 56.400 0.096 0.000 0.748 77 E CB 1.083 30.813 29.700 0.051 0.000 1.140 77 E HN 0.328 nan 8.360 nan 0.000 0.417 78 Y N 1.385 121.866 120.300 0.301 0.000 2.480 78 Y HA 0.733 5.283 4.550 0.000 0.000 0.323 78 Y C 0.609 176.619 175.900 0.184 0.000 1.267 78 Y CA -0.589 57.626 58.100 0.191 0.000 1.336 78 Y CB 1.283 39.793 38.460 0.083 0.000 1.361 78 Y HN 0.583 nan 8.280 nan 0.000 0.518 79 A N -0.577 122.394 122.820 0.252 0.000 2.483 79 A HA 0.595 4.915 4.320 0.000 0.000 0.294 79 A C -1.999 175.638 177.584 0.088 0.000 1.077 79 A CA -0.721 51.418 52.037 0.169 0.000 0.633 79 A CB 0.801 19.867 19.000 0.110 0.000 1.318 79 A HN 0.816 nan 8.150 nan 0.000 0.455 80 c N 0.357 118.993 118.600 0.059 0.000 2.482 80 c HA 0.839 5.410 4.570 0.000 0.000 0.317 80 c C -0.251 173.828 174.090 -0.017 0.000 1.197 80 c CA -0.446 55.886 56.329 0.006 0.000 1.432 80 c CB 0.843 43.356 42.510 0.006 0.000 2.062 80 c HN 0.907 nan 8.230 nan 0.000 0.471 81 R N 4.866 125.334 120.500 -0.053 0.000 2.288 81 R HA 0.733 5.073 4.340 0.000 0.000 0.326 81 R C -1.407 174.829 176.300 -0.107 0.000 0.959 81 R CA -0.246 55.818 56.100 -0.060 0.000 0.834 81 R CB 1.057 31.328 30.300 -0.049 0.000 1.157 81 R HN 0.678 nan 8.270 nan 0.000 0.470 82 V N 3.882 123.736 119.914 -0.100 0.000 2.769 82 V HA 0.496 4.616 4.120 0.000 0.000 0.312 82 V C -0.238 175.799 176.094 -0.096 0.000 1.058 82 V CA -0.921 61.297 62.300 -0.138 0.000 0.952 82 V CB 1.935 33.671 31.823 -0.146 0.000 1.019 82 V HN 0.860 nan 8.190 nan 0.000 0.445 83 N N 0.868 119.507 118.700 -0.101 0.000 2.369 83 N HA 0.433 5.173 4.740 0.000 0.000 0.287 83 N C -1.831 173.676 175.510 -0.005 0.000 1.067 83 N CA -0.510 52.511 53.050 -0.048 0.000 0.888 83 N CB 1.659 40.112 38.487 -0.056 0.000 1.616 83 N HN 0.938 nan 8.380 nan 0.000 0.482 84 H N 1.587 120.598 119.070 -0.097 0.000 3.016 84 H HA 0.135 4.692 4.556 0.000 0.000 0.362 84 H C 0.863 176.173 175.328 -0.029 0.000 1.233 84 H CA -0.507 55.491 56.048 -0.083 0.000 1.124 84 H CB 1.932 31.634 29.762 -0.100 0.000 1.850 84 H HN 0.339 nan 8.280 nan 0.000 0.549 85 V N 0.944 120.606 119.914 -0.420 0.000 2.688 85 V HA -0.169 3.951 4.120 0.000 0.000 0.256 85 V C 1.868 177.934 176.094 -0.046 0.000 1.084 85 V CA 2.220 64.401 62.300 -0.198 0.000 1.103 85 V CB -1.505 30.193 31.823 -0.207 0.000 0.688 85 V HN 0.799 nan 8.190 nan 0.000 0.480 86 T N -1.870 112.737 114.554 0.088 0.000 3.118 86 T HA 0.243 4.593 4.350 0.000 0.000 0.260 86 T C 0.629 175.396 174.700 0.112 0.000 1.139 86 T CA 0.215 62.414 62.100 0.166 0.000 1.085 86 T CB -0.540 68.511 68.868 0.304 0.000 0.934 86 T HN 0.466 nan 8.240 nan 0.000 0.518 87 L N 1.286 122.563 121.223 0.091 0.000 2.357 87 L HA 0.393 4.734 4.340 0.000 0.000 0.273 87 L C 1.082 177.967 176.870 0.026 0.000 1.080 87 L CA -0.694 54.178 54.840 0.053 0.000 0.803 87 L CB 1.583 43.668 42.059 0.044 0.000 1.174 87 L HN 0.082 nan 8.230 nan 0.000 0.443 88 S N 0.642 116.354 115.700 0.020 0.000 2.503 88 S HA 0.033 4.503 4.470 0.000 0.000 0.217 88 S C -0.005 174.597 174.600 0.004 0.000 0.999 88 S CA -0.001 58.205 58.200 0.011 0.000 0.914 88 S CB 0.114 63.321 63.200 0.012 0.000 0.782 88 S HN 0.733 nan 8.310 nan 0.000 0.520 89 Q N -0.371 119.432 119.800 0.005 0.000 2.545 89 Q HA 0.429 4.769 4.340 0.000 0.000 0.273 89 Q C -3.540 172.457 176.000 -0.004 0.000 0.975 89 Q CA -2.002 53.800 55.803 -0.001 0.000 0.876 89 Q CB 0.453 29.190 28.738 -0.001 0.000 1.472 89 Q HN -0.192 nan 8.270 nan 0.000 0.389 90 P HA -0.071 nan 4.420 nan 0.000 0.263 90 P C -1.207 176.085 177.300 -0.013 0.000 1.175 90 P CA 0.215 63.304 63.100 -0.018 0.000 0.761 90 P CB 0.439 32.125 31.700 -0.024 0.000 0.794 91 K N 3.448 123.837 120.400 -0.018 0.000 2.185 91 K HA 0.496 4.817 4.320 0.000 0.000 0.269 91 K C -0.730 175.863 176.600 -0.012 0.000 0.987 91 K CA -0.545 55.737 56.287 -0.010 0.000 0.865 91 K CB 0.552 33.047 32.500 -0.008 0.000 1.090 91 K HN 0.393 nan 8.250 nan 0.000 0.450 92 I N 4.509 125.080 120.570 0.001 0.000 2.406 92 I HA 0.257 4.427 4.170 0.000 0.000 0.290 92 I C -0.894 175.240 176.117 0.028 0.000 0.999 92 I CA -1.187 60.119 61.300 0.009 0.000 1.124 92 I CB 1.993 39.999 38.000 0.010 0.000 1.289 92 I HN 0.249 nan 8.210 nan 0.000 0.441 93 V N 6.398 126.338 119.914 0.044 0.000 2.409 93 V HA 0.332 4.452 4.120 0.000 0.000 0.291 93 V C 0.108 176.265 176.094 0.106 0.000 1.020 93 V CA -0.980 61.363 62.300 0.071 0.000 0.848 93 V CB 1.469 33.341 31.823 0.082 0.000 0.990 93 V HN 0.642 nan 8.190 nan 0.000 0.430 94 K N 3.008 123.473 120.400 0.109 0.000 2.237 94 K HA 0.176 4.496 4.320 0.000 0.000 0.270 94 K C -0.459 176.278 176.600 0.229 0.000 1.015 94 K CA -0.456 55.921 56.287 0.149 0.000 0.949 94 K CB 1.095 33.654 32.500 0.098 0.000 0.976 94 K HN 0.712 nan 8.250 nan 0.000 0.472 95 W N 4.691 126.048 121.300 0.095 0.000 2.446 95 W HA 0.013 4.674 4.660 0.001 0.000 0.316 95 W C -0.442 176.145 176.519 0.113 0.000 1.376 95 W CA -0.397 57.013 57.345 0.109 0.000 1.300 95 W CB 0.148 29.677 29.460 0.115 0.000 1.351 95 W HN 0.420 nan 8.180 nan 0.000 0.530 96 D N 6.574 126.917 120.400 -0.094 0.000 2.380 96 D HA 0.137 4.777 4.640 0.000 0.000 0.230 96 D C 1.179 177.165 176.300 -0.524 0.000 1.154 96 D CA -0.034 53.812 54.000 -0.256 0.000 0.859 96 D CB 0.835 41.601 40.800 -0.057 0.000 1.045 96 D HN 0.563 nan 8.370 nan 0.000 0.495 97 R N 2.320 122.341 120.500 -0.799 0.000 2.107 97 R HA -0.112 4.228 4.340 0.000 0.000 0.223 97 R C 0.183 176.349 176.300 -0.224 0.000 1.138 97 R CA 1.086 56.758 56.100 -0.713 0.000 0.900 97 R CB -0.626 29.276 30.300 -0.664 0.000 0.814 97 R HN 0.508 nan 8.270 nan 0.000 0.437 98 D N 1.347 121.648 120.400 -0.165 0.000 2.367 98 D HA 0.078 4.718 4.640 0.000 0.000 0.255 98 D C 0.152 176.429 176.300 -0.038 0.000 1.300 98 D CA 0.447 54.407 54.000 -0.066 0.000 0.959 98 D CB 0.350 41.117 40.800 -0.054 0.000 1.064 98 D HN -0.045 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.597 119.600 -0.005 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.306 55.300 0.009 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411