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 1c16_1_H DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.065 176.117 -0.086 0.000 1.063 1 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 1 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 2 Q N 1.416 121.219 119.800 0.004 0.000 2.421 2 Q HA 0.658 4.998 4.340 0.000 0.000 0.280 2 Q C -1.216 174.883 176.000 0.165 0.000 1.085 2 Q CA -0.721 55.146 55.803 0.106 0.000 0.807 2 Q CB 2.880 31.665 28.738 0.078 0.000 1.405 2 Q HN 0.092 nan 8.270 nan 0.000 0.419 3 R N 0.449 121.130 120.500 0.301 0.000 2.515 3 R HA 0.315 4.655 4.340 0.000 0.000 0.291 3 R C -0.973 175.561 176.300 0.390 0.000 1.046 3 R CA -0.455 55.820 56.100 0.292 0.000 0.914 3 R CB 2.251 32.719 30.300 0.280 0.000 1.191 3 R HN 0.610 nan 8.270 nan 0.000 0.435 4 T N 3.363 118.093 114.554 0.292 0.000 2.918 4 T HA 0.266 4.616 4.350 0.000 0.000 0.302 4 T C -1.980 172.888 174.700 0.279 0.000 1.045 4 T CA -1.268 61.019 62.100 0.311 0.000 1.114 4 T CB 0.634 69.618 68.868 0.193 0.000 0.965 4 T HN 0.301 nan 8.240 nan 0.000 0.540 5 P HA 0.300 nan 4.420 nan 0.000 0.278 5 P C -1.025 176.355 177.300 0.135 0.000 1.238 5 P CA -0.506 62.706 63.100 0.187 0.000 0.794 5 P CB 0.739 32.382 31.700 -0.094 0.000 0.955 6 K N 2.587 123.076 120.400 0.149 0.000 2.159 6 K HA 0.565 4.885 4.320 0.000 0.000 0.266 6 K C 0.014 176.679 176.600 0.108 0.000 0.975 6 K CA -0.692 55.668 56.287 0.121 0.000 0.865 6 K CB 1.144 33.719 32.500 0.126 0.000 1.087 6 K HN 0.446 nan 8.250 nan 0.000 0.446 7 I N 1.646 122.283 120.570 0.111 0.000 2.693 7 I HA 0.325 4.495 4.170 0.000 0.000 0.303 7 I C -0.451 175.779 176.117 0.189 0.000 1.025 7 I CA -0.913 60.461 61.300 0.124 0.000 1.086 7 I CB 1.946 39.995 38.000 0.082 0.000 1.268 7 I HN 0.402 nan 8.210 nan 0.000 0.440 8 Q N 3.535 123.489 119.800 0.256 0.000 2.281 8 Q HA 0.486 4.826 4.340 0.000 0.000 0.263 8 Q C -1.740 174.458 176.000 0.331 0.000 0.989 8 Q CA -0.554 55.454 55.803 0.343 0.000 0.852 8 Q CB 3.495 32.508 28.738 0.459 0.000 1.337 8 Q HN 0.404 nan 8.270 nan 0.000 0.418 9 V N 3.822 123.911 119.914 0.293 0.000 2.495 9 V HA 0.690 4.810 4.120 0.000 0.000 0.298 9 V C -1.020 175.228 176.094 0.257 0.000 1.031 9 V CA -0.525 61.845 62.300 0.117 0.000 0.871 9 V CB 0.794 32.698 31.823 0.135 0.000 0.988 9 V HN 0.760 nan 8.190 nan 0.000 0.432 10 Y N 1.435 121.729 120.300 -0.011 0.000 2.779 10 Y HA 0.744 5.294 4.550 0.000 0.000 0.340 10 Y C -0.389 175.413 175.900 -0.163 0.000 1.252 10 Y CA -1.240 56.894 58.100 0.056 0.000 1.072 10 Y CB 0.994 39.526 38.460 0.120 0.000 1.343 10 Y HN 0.528 nan 8.280 nan 0.000 0.450 11 S N 0.308 116.131 115.700 0.205 0.000 2.565 11 S HA 0.468 4.938 4.470 0.000 0.000 0.290 11 S C 0.651 175.390 174.600 0.232 0.000 1.150 11 S CA -0.518 57.734 58.200 0.086 0.000 1.058 11 S CB 2.282 65.679 63.200 0.329 0.000 1.032 11 S HN 0.981 nan 8.310 nan 0.000 0.510 12 R N 1.149 121.745 120.500 0.160 0.000 2.097 12 R HA -0.090 4.250 4.340 0.000 0.000 0.236 12 R C -0.066 176.179 176.300 -0.092 0.000 1.135 12 R CA 1.797 57.922 56.100 0.042 0.000 0.934 12 R CB -0.420 29.927 30.300 0.079 0.000 0.846 12 R HN 0.869 nan 8.270 nan 0.000 0.431 13 H N -1.253 117.932 119.070 0.192 0.000 2.651 13 H HA 0.389 4.945 4.556 0.000 0.000 0.353 13 H C -2.339 173.104 175.328 0.193 0.000 1.178 13 H CA -2.554 53.590 56.048 0.160 0.000 1.224 13 H CB 0.844 30.692 29.762 0.143 0.000 1.702 13 H HN 0.013 nan 8.280 nan 0.000 0.550 14 P HA 0.018 nan 4.420 nan 0.000 0.260 14 P C -0.777 176.672 177.300 0.248 0.000 1.172 14 P CA 0.214 63.449 63.100 0.225 0.000 0.760 14 P CB 0.209 32.002 31.700 0.156 0.000 0.773 15 A N 3.721 126.717 122.820 0.293 0.000 2.545 15 A HA 0.115 4.435 4.320 0.000 0.000 0.253 15 A C 0.393 178.078 177.584 0.167 0.000 1.074 15 A CA 0.558 52.782 52.037 0.311 0.000 0.760 15 A CB -0.565 18.659 19.000 0.372 0.000 1.005 15 A HN 0.601 nan 8.150 nan 0.000 0.506 16 E N 3.387 123.663 120.200 0.127 0.000 2.378 16 E HA 0.138 4.488 4.350 0.000 0.000 0.282 16 E C -0.836 175.777 176.600 0.022 0.000 0.910 16 E CA -0.736 55.702 56.400 0.062 0.000 0.816 16 E CB 0.578 30.310 29.700 0.054 0.000 1.359 16 E HN 0.816 nan 8.360 nan 0.000 0.397 17 N N 2.176 120.884 118.700 0.013 0.000 2.292 17 N HA -0.032 4.708 4.740 0.000 0.000 0.242 17 N C 1.112 176.605 175.510 -0.027 0.000 1.243 17 N CA 1.850 54.893 53.050 -0.012 0.000 0.851 17 N CB 0.750 39.236 38.487 -0.001 0.000 1.093 17 N HN 0.938 nan 8.380 nan 0.000 0.450 18 G N 0.562 109.334 108.800 -0.047 0.000 2.257 18 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 18 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 18 G C -0.033 174.835 174.900 -0.053 0.000 0.984 18 G CA 0.604 45.678 45.100 -0.044 0.000 0.626 18 G HN 0.590 nan 8.290 nan 0.000 0.540 19 K N 0.839 121.203 120.400 -0.059 0.000 2.182 19 K HA 0.560 4.880 4.320 0.000 0.000 0.262 19 K C 0.432 176.980 176.600 -0.087 0.000 0.957 19 K CA -0.089 56.165 56.287 -0.056 0.000 0.842 19 K CB 1.804 34.286 32.500 -0.030 0.000 1.099 19 K HN 0.171 nan 8.250 nan 0.000 0.438 20 S N 2.297 117.949 115.700 -0.080 0.000 2.563 20 S HA 0.030 4.500 4.470 0.000 0.000 0.284 20 S C -0.082 174.492 174.600 -0.043 0.000 1.331 20 S CA 0.149 58.292 58.200 -0.094 0.000 1.047 20 S CB 0.169 63.320 63.200 -0.082 0.000 0.859 20 S HN 0.709 nan 8.310 nan 0.000 0.514 21 N N 1.136 119.836 118.700 -0.001 0.000 3.517 21 N HA 0.471 5.211 4.740 0.000 0.000 0.329 21 N C -2.115 173.523 175.510 0.214 0.000 1.569 21 N CA -0.427 52.775 53.050 0.253 0.000 0.852 21 N CB 0.763 39.486 38.487 0.393 0.000 1.955 21 N HN 0.566 nan 8.380 nan 0.000 0.555 22 F N 1.057 121.181 119.950 0.291 0.000 2.574 22 F HA 0.443 4.970 4.527 0.000 0.000 0.313 22 F C -0.382 175.108 175.800 -0.516 0.000 1.130 22 F CA -0.660 57.320 58.000 -0.033 0.000 0.936 22 F CB 1.645 40.659 39.000 0.024 0.000 1.219 22 F HN 0.218 nan 8.300 nan 0.000 0.445 23 L N 4.293 125.007 121.223 -0.850 0.000 2.276 23 L HA 0.499 4.839 4.340 0.000 0.000 0.286 23 L C -0.887 175.651 176.870 -0.554 0.000 1.061 23 L CA -0.058 54.087 54.840 -1.158 0.000 0.807 23 L CB 0.656 41.758 42.059 -1.596 0.000 1.177 23 L HN 0.585 nan 8.230 nan 0.000 0.429 24 N N 3.693 122.030 118.700 -0.605 0.000 2.321 24 N HA 0.545 5.285 4.740 0.000 0.000 0.299 24 N C -1.660 173.550 175.510 -0.501 0.000 1.048 24 N CA -0.661 52.079 53.050 -0.516 0.000 0.836 24 N CB 1.721 39.708 38.487 -0.834 0.000 1.269 24 N HN 0.579 nan 8.380 nan 0.000 0.486 25 c N 3.245 121.743 118.600 -0.170 0.000 2.364 25 c HA 0.484 5.054 4.570 0.000 0.000 0.324 25 c C -1.435 172.773 174.090 0.197 0.000 1.234 25 c CA -0.601 55.714 56.329 -0.024 0.000 1.417 25 c CB -0.691 41.821 42.510 0.003 0.000 2.101 25 c HN 0.781 nan 8.230 nan 0.000 0.466 26 Y N 5.647 126.006 120.300 0.098 0.000 2.328 26 Y HA 0.684 5.234 4.550 0.000 0.000 0.336 26 Y C -0.709 175.333 175.900 0.237 0.000 0.960 26 Y CA -0.597 57.632 58.100 0.215 0.000 1.134 26 Y CB 1.395 40.033 38.460 0.298 0.000 1.166 26 Y HN 0.542 nan 8.280 nan 0.000 0.464 27 V N 5.914 125.760 119.914 -0.113 0.000 2.459 27 V HA 0.792 4.912 4.120 0.000 0.000 0.295 27 V C -0.476 175.606 176.094 -0.020 0.000 1.029 27 V CA -0.314 61.961 62.300 -0.041 0.000 0.874 27 V CB 1.115 32.946 31.823 0.013 0.000 0.985 27 V HN 0.860 nan 8.190 nan 0.000 0.438 28 S N 1.750 117.527 115.700 0.129 0.000 2.688 28 S HA 0.761 5.231 4.470 0.000 0.000 0.275 28 S C 0.667 175.401 174.600 0.223 0.000 1.175 28 S CA 0.037 58.323 58.200 0.143 0.000 0.818 28 S CB 1.346 64.484 63.200 -0.102 0.000 1.157 28 S HN 2.233 nan 8.310 nan 0.000 0.482 29 G N 0.293 109.149 108.800 0.093 0.000 2.200 29 G HA2 -0.249 3.711 3.960 0.000 0.000 0.268 29 G HA3 -0.249 3.711 3.960 0.000 0.000 0.268 29 G C -0.098 174.905 174.900 0.170 0.000 0.986 29 G CA 1.065 46.227 45.100 0.103 0.000 0.677 29 G HN 1.679 nan 8.290 nan 0.000 0.532 30 F N -1.239 118.792 119.950 0.134 0.000 2.399 30 F HA 0.831 5.358 4.527 0.000 0.000 0.328 30 F C 0.836 176.790 175.800 0.257 0.000 1.084 30 F CA -1.040 57.035 58.000 0.126 0.000 1.053 30 F CB 0.767 39.700 39.000 -0.111 0.000 1.209 30 F HN 0.036 nan 8.300 nan 0.000 0.502 31 H N 1.578 120.895 119.070 0.412 0.000 2.396 31 H HA 0.334 4.890 4.556 0.000 0.000 0.330 31 H C -2.031 173.565 175.328 0.447 0.000 1.271 31 H CA -0.126 56.168 56.048 0.410 0.000 1.927 31 H CB -0.529 29.418 29.762 0.308 0.000 1.537 31 H HN 0.353 nan 8.280 nan 0.000 0.627 32 P HA -0.111 nan 4.420 nan 0.000 0.247 32 P C 0.768 178.130 177.300 0.104 0.000 1.115 32 P CA 1.010 64.325 63.100 0.358 0.000 0.799 32 P CB 0.063 31.997 31.700 0.390 0.000 0.721 33 S N 1.846 117.278 115.700 -0.447 0.000 2.400 33 S HA -0.271 4.199 4.470 0.000 0.000 0.234 33 S C 0.811 175.343 174.600 -0.114 0.000 1.049 33 S CA 1.236 59.035 58.200 -0.669 0.000 1.039 33 S CB -0.986 61.645 63.200 -0.949 0.000 0.856 33 S HN 0.463 nan 8.310 nan 0.000 0.465 34 D N 1.010 121.392 120.400 -0.030 0.000 2.472 34 D HA 0.448 5.088 4.640 0.000 0.000 0.248 34 D C -0.569 175.766 176.300 0.059 0.000 1.174 34 D CA 0.494 54.510 54.000 0.027 0.000 0.883 34 D CB 0.092 40.918 40.800 0.043 0.000 1.149 34 D HN 0.463 nan 8.370 nan 0.000 0.488 35 I N 2.171 122.726 120.570 -0.025 0.000 2.842 35 I HA 0.247 4.417 4.170 0.000 0.000 0.297 35 I C -1.536 174.509 176.117 -0.120 0.000 1.380 35 I CA -0.739 60.479 61.300 -0.138 0.000 1.018 35 I CB 1.928 39.633 38.000 -0.492 0.000 1.311 35 I HN 0.286 nan 8.210 nan 0.000 0.439 36 E N 5.634 125.742 120.200 -0.155 0.000 2.165 36 E HA 0.605 4.955 4.350 0.000 0.000 0.266 36 E C -1.915 174.506 176.600 -0.299 0.000 0.889 36 E CA -0.591 55.699 56.400 -0.183 0.000 0.756 36 E CB 2.022 31.648 29.700 -0.123 0.000 1.131 36 E HN 0.382 nan 8.360 nan 0.000 0.411 37 V N 4.812 124.426 119.914 -0.500 0.000 2.531 37 V HA 0.402 4.522 4.120 0.000 0.000 0.301 37 V C -0.709 175.020 176.094 -0.609 0.000 1.034 37 V CA -0.812 61.073 62.300 -0.691 0.000 0.865 37 V CB 2.008 33.051 31.823 -1.299 0.000 0.995 37 V HN 0.703 nan 8.190 nan 0.000 0.424 38 D N 3.749 123.932 120.400 -0.362 0.000 2.671 38 D HA 0.570 5.210 4.640 0.000 0.000 0.232 38 D C -0.852 175.354 176.300 -0.157 0.000 1.114 38 D CA -0.347 53.514 54.000 -0.231 0.000 0.858 38 D CB 2.963 43.674 40.800 -0.149 0.000 1.544 38 D HN 0.273 nan 8.370 nan 0.000 0.471 39 L N 1.451 122.610 121.223 -0.107 0.000 2.322 39 L HA 0.543 4.883 4.340 0.000 0.000 0.279 39 L C -0.452 176.420 176.870 0.003 0.000 1.036 39 L CA -0.755 54.054 54.840 -0.052 0.000 0.807 39 L CB 1.207 43.228 42.059 -0.063 0.000 1.226 39 L HN 0.132 nan 8.230 nan 0.000 0.433 40 L N 3.461 124.718 121.223 0.056 0.000 2.381 40 L HA 0.476 4.816 4.340 0.000 0.000 0.274 40 L C -0.431 176.510 176.870 0.118 0.000 0.988 40 L CA -0.560 54.319 54.840 0.066 0.000 0.824 40 L CB 2.097 44.173 42.059 0.030 0.000 1.263 40 L HN 0.494 nan 8.230 nan 0.000 0.410 41 K N 3.900 124.338 120.400 0.064 0.000 2.334 41 K HA 0.279 4.599 4.320 0.000 0.000 0.265 41 K C -0.176 176.334 176.600 -0.150 0.000 1.039 41 K CA -0.310 55.902 56.287 -0.125 0.000 0.920 41 K CB 0.461 32.968 32.500 0.011 0.000 1.160 41 K HN 0.669 nan 8.250 nan 0.000 0.451 42 N N 3.061 121.645 118.700 -0.194 0.000 2.828 42 N HA -0.204 4.536 4.740 0.000 0.000 0.248 42 N C 0.522 176.000 175.510 -0.053 0.000 1.044 42 N CA 1.576 54.559 53.050 -0.112 0.000 0.851 42 N CB -1.340 37.084 38.487 -0.105 0.000 1.136 42 N HN 1.029 nan 8.380 nan 0.000 0.572 43 G N -1.092 107.688 108.800 -0.034 0.000 2.184 43 G HA2 -0.246 3.714 3.960 0.000 0.000 0.206 43 G HA3 -0.246 3.714 3.960 0.000 0.000 0.206 43 G C -0.403 174.490 174.900 -0.012 0.000 0.995 43 G CA 0.188 45.279 45.100 -0.014 0.000 0.651 43 G HN 0.462 nan 8.290 nan 0.000 0.511 44 E N 0.555 120.748 120.200 -0.011 0.000 2.151 44 E HA 0.391 4.741 4.350 0.000 0.000 0.275 44 E C 0.450 177.050 176.600 0.001 0.000 0.936 44 E CA -0.918 55.478 56.400 -0.006 0.000 0.777 44 E CB 1.328 31.024 29.700 -0.006 0.000 1.108 44 E HN 0.274 nan 8.360 nan 0.000 0.401 45 R N 3.937 124.431 120.500 -0.010 0.000 2.549 45 R HA -0.041 4.299 4.340 0.000 0.000 0.336 45 R C -0.105 176.191 176.300 -0.006 0.000 0.891 45 R CA 0.140 56.229 56.100 -0.018 0.000 1.102 45 R CB -0.124 30.157 30.300 -0.031 0.000 0.899 45 R HN 0.499 nan 8.270 nan 0.000 0.407 46 I N 4.983 125.554 120.570 0.002 0.000 2.648 46 I HA -0.109 4.061 4.170 0.000 0.000 0.284 46 I C 1.510 177.624 176.117 -0.006 0.000 1.153 46 I CA 0.044 61.354 61.300 0.016 0.000 1.426 46 I CB 0.893 38.913 38.000 0.033 0.000 1.381 46 I HN 0.720 nan 8.210 nan 0.000 0.571 47 E N 4.715 124.916 120.200 0.002 0.000 1.964 47 E HA -0.212 4.138 4.350 0.000 0.000 0.209 47 E C 0.814 177.403 176.600 -0.018 0.000 0.988 47 E CA 1.075 57.471 56.400 -0.007 0.000 0.875 47 E CB -0.090 29.610 29.700 0.002 0.000 0.813 47 E HN 0.462 nan 8.360 nan 0.000 0.533 48 K N 1.781 122.172 120.400 -0.016 0.000 2.294 48 K HA 0.137 4.457 4.320 0.000 0.000 0.288 48 K C -1.540 175.028 176.600 -0.054 0.000 1.072 48 K CA -0.034 56.236 56.287 -0.028 0.000 0.960 48 K CB 0.176 32.666 32.500 -0.016 0.000 1.043 48 K HN -0.036 nan 8.250 nan 0.000 0.455 49 V N 4.777 124.647 119.914 -0.072 0.000 2.577 49 V HA 0.270 4.390 4.120 0.000 0.000 0.303 49 V C -0.659 175.348 176.094 -0.145 0.000 1.042 49 V CA -0.879 61.353 62.300 -0.113 0.000 0.872 49 V CB 1.777 33.561 31.823 -0.066 0.000 0.998 49 V HN 0.797 nan 8.190 nan 0.000 0.423 50 E N 3.739 123.731 120.200 -0.346 0.000 2.249 50 E HA 0.706 5.056 4.350 0.000 0.000 0.263 50 E C -1.276 175.099 176.600 -0.376 0.000 0.950 50 E CA -0.841 55.364 56.400 -0.325 0.000 0.827 50 E CB 2.255 31.716 29.700 -0.398 0.000 1.220 50 E HN 0.886 nan 8.360 nan 0.000 0.411 51 H N -1.752 117.122 119.070 -0.326 0.000 2.946 51 H HA 0.432 4.988 4.556 0.000 0.000 0.365 51 H C -0.647 174.648 175.328 -0.054 0.000 1.197 51 H CA -1.300 54.546 56.048 -0.338 0.000 1.131 51 H CB 0.429 29.550 29.762 -1.069 0.000 1.849 51 H HN 0.494 nan 8.280 nan 0.000 0.555 52 S N 0.292 115.935 115.700 -0.095 0.000 2.634 52 S HA 0.153 4.623 4.470 0.000 0.000 0.261 52 S C -0.179 174.219 174.600 -0.338 0.000 1.271 52 S CA -0.753 57.366 58.200 -0.136 0.000 0.985 52 S CB 0.461 63.645 63.200 -0.027 0.000 0.968 52 S HN 0.602 nan 8.310 nan 0.000 0.568 53 D N 0.819 121.082 120.400 -0.229 0.000 2.304 53 D HA 0.245 4.885 4.640 0.000 0.000 0.250 53 D C 0.178 176.365 176.300 -0.188 0.000 1.107 53 D CA -0.404 53.461 54.000 -0.226 0.000 0.885 53 D CB 0.804 41.515 40.800 -0.148 0.000 1.192 53 D HN 0.441 nan 8.370 nan 0.000 0.436 54 L N 2.094 123.232 121.223 -0.142 0.000 2.573 54 L HA 0.069 4.409 4.340 0.000 0.000 0.290 54 L C 0.121 176.911 176.870 -0.133 0.000 1.247 54 L CA 1.088 55.879 54.840 -0.082 0.000 0.876 54 L CB 0.332 42.399 42.059 0.012 0.000 1.123 54 L HN 0.357 nan 8.230 nan 0.000 0.505 55 S N 3.088 118.631 115.700 -0.261 0.000 2.611 55 S HA 0.785 5.255 4.470 0.000 0.000 0.268 55 S C -1.325 172.974 174.600 -0.502 0.000 1.156 55 S CA -0.461 57.461 58.200 -0.464 0.000 0.817 55 S CB 0.671 63.474 63.200 -0.661 0.000 1.122 55 S HN 0.687 nan 8.310 nan 0.000 0.466 56 F N 0.279 120.052 119.950 -0.295 0.000 2.599 56 F HA 0.880 5.407 4.527 0.000 0.000 0.311 56 F C -0.002 175.832 175.800 0.056 0.000 1.076 56 F CA -0.839 57.024 58.000 -0.227 0.000 0.937 56 F CB 0.924 39.586 39.000 -0.563 0.000 1.282 56 F HN 0.423 nan 8.300 nan 0.000 0.460 57 S N 1.290 117.174 115.700 0.307 0.000 2.652 57 S HA 0.277 4.747 4.470 0.000 0.000 0.267 57 S C 1.033 175.624 174.600 -0.016 0.000 1.201 57 S CA -0.805 57.458 58.200 0.105 0.000 0.996 57 S CB 0.776 63.984 63.200 0.013 0.000 1.054 57 S HN 0.735 nan 8.310 nan 0.000 0.561 58 K N 1.345 121.668 120.400 -0.129 0.000 2.044 58 K HA -0.171 4.149 4.320 0.000 0.000 0.210 58 K C 1.300 177.647 176.600 -0.421 0.000 1.049 58 K CA 1.720 57.846 56.287 -0.267 0.000 0.927 58 K CB -0.430 31.962 32.500 -0.180 0.000 0.713 58 K HN 0.699 nan 8.250 nan 0.000 0.443 59 D N -0.862 119.403 120.400 -0.225 0.000 2.352 59 D HA -0.169 4.471 4.640 0.000 0.000 0.232 59 D C -0.145 176.139 176.300 -0.027 0.000 1.055 59 D CA 0.198 54.114 54.000 -0.141 0.000 0.891 59 D CB -0.479 40.313 40.800 -0.013 0.000 0.897 59 D HN 0.502 nan 8.370 nan 0.000 0.529 60 W N 0.078 121.334 121.300 -0.072 0.000 1.828 60 W HA -0.286 4.374 4.660 -0.000 0.000 0.253 60 W C 0.488 176.788 176.519 -0.365 0.000 1.019 60 W CA 0.432 57.607 57.345 -0.284 0.000 0.447 60 W CB -2.347 26.963 29.460 -0.251 0.000 2.033 60 W HN 0.197 nan 8.180 nan 0.000 1.268 61 S N 0.555 116.255 115.700 -0.001 0.000 2.592 61 S HA 0.634 5.104 4.470 0.000 0.000 0.271 61 S C -0.052 174.373 174.600 -0.292 0.000 1.326 61 S CA -0.598 57.551 58.200 -0.085 0.000 1.024 61 S CB 0.987 64.207 63.200 0.034 0.000 0.921 61 S HN 0.071 nan 8.310 nan 0.000 0.527 62 F N 0.563 120.254 119.950 -0.432 0.000 2.364 62 F HA 0.662 5.189 4.527 0.000 0.000 0.316 62 F C 0.050 175.555 175.800 -0.493 0.000 1.133 62 F CA -0.676 57.006 58.000 -0.530 0.000 1.051 62 F CB 0.688 39.202 39.000 -0.811 0.000 1.342 62 F HN 0.806 nan 8.300 nan 0.000 0.507 63 Y N -1.145 119.096 120.300 -0.099 0.000 2.465 63 Y HA 0.701 5.251 4.550 -0.000 0.000 0.323 63 Y C -2.302 173.677 175.900 0.132 0.000 1.191 63 Y CA -1.752 56.353 58.100 0.008 0.000 1.082 63 Y CB 0.425 38.837 38.460 -0.080 0.000 1.334 63 Y HN 0.476 nan 8.280 nan 0.000 0.449 64 L N 3.877 125.259 121.223 0.264 0.000 2.376 64 L HA 0.688 5.028 4.340 0.000 0.000 0.258 64 L C -1.613 175.419 176.870 0.270 0.000 1.013 64 L CA -1.338 53.616 54.840 0.190 0.000 0.822 64 L CB 2.574 44.738 42.059 0.175 0.000 1.388 64 L HN 0.740 nan 8.230 nan 0.000 0.413 65 L N 1.312 122.670 121.223 0.226 0.000 2.372 65 L HA 0.505 4.845 4.340 0.000 0.000 0.273 65 L C -1.476 175.531 176.870 0.228 0.000 0.989 65 L CA 0.052 55.099 54.840 0.346 0.000 0.841 65 L CB 0.937 43.192 42.059 0.326 0.000 1.225 65 L HN 0.252 nan 8.230 nan 0.000 0.414 66 Y N 5.348 125.804 120.300 0.261 0.000 2.323 66 Y HA 0.597 5.147 4.550 0.000 0.000 0.331 66 Y C -0.376 175.630 175.900 0.178 0.000 1.092 66 Y CA 0.096 58.302 58.100 0.177 0.000 1.150 66 Y CB 1.217 39.692 38.460 0.026 0.000 1.200 66 Y HN 0.615 nan 8.280 nan 0.000 0.472 67 Y N -0.869 119.489 120.300 0.096 0.000 2.655 67 Y HA 0.803 5.353 4.550 0.000 0.000 0.336 67 Y C -0.965 174.961 175.900 0.043 0.000 1.154 67 Y CA -1.549 56.556 58.100 0.008 0.000 1.055 67 Y CB 1.710 40.167 38.460 -0.004 0.000 1.295 67 Y HN 0.502 nan 8.280 nan 0.000 0.465 68 T N 0.290 114.899 114.554 0.093 0.000 2.942 68 T HA 0.265 4.615 4.350 0.000 0.000 0.327 68 T C -1.884 172.815 174.700 -0.001 0.000 1.360 68 T CA -0.658 61.444 62.100 0.003 0.000 1.055 68 T CB 1.557 70.359 68.868 -0.109 0.000 1.261 68 T HN 0.942 nan 8.240 nan 0.000 0.485 69 E N 3.387 123.516 120.200 -0.117 0.000 2.290 69 E HA 0.520 4.870 4.350 0.000 0.000 0.277 69 E C -0.726 175.769 176.600 -0.176 0.000 1.035 69 E CA -0.540 55.533 56.400 -0.545 0.000 0.873 69 E CB 0.315 29.694 29.700 -0.535 0.000 1.029 69 E HN 0.431 nan 8.360 nan 0.000 0.419 70 F N 1.123 120.822 119.950 -0.419 0.000 2.715 70 F HA 0.605 5.132 4.527 0.000 0.000 0.318 70 F C -1.440 174.234 175.800 -0.209 0.000 1.141 70 F CA -1.548 56.284 58.000 -0.280 0.000 0.950 70 F CB 1.062 39.841 39.000 -0.368 0.000 1.374 70 F HN 0.213 nan 8.300 nan 0.000 0.477 71 T N 1.083 115.358 114.554 -0.466 0.000 3.038 71 T HA 0.516 4.866 4.350 0.000 0.000 0.344 71 T C -2.917 171.475 174.700 -0.514 0.000 1.054 71 T CA -1.335 60.467 62.100 -0.496 0.000 1.092 71 T CB 0.893 69.641 68.868 -0.200 0.000 1.031 71 T HN 0.674 nan 8.240 nan 0.000 0.482 72 P HA 0.348 nan 4.420 nan 0.000 0.270 72 P C -0.183 177.095 177.300 -0.036 0.000 1.223 72 P CA 0.082 63.029 63.100 -0.256 0.000 0.785 72 P CB 0.846 32.472 31.700 -0.124 0.000 0.923 73 T N -3.166 111.441 114.554 0.087 0.000 2.883 73 T HA 0.235 4.585 4.350 0.000 0.000 0.301 73 T C 0.853 175.589 174.700 0.059 0.000 1.158 73 T CA -0.740 61.390 62.100 0.049 0.000 1.007 73 T CB 1.382 70.274 68.868 0.040 0.000 1.186 73 T HN 0.237 nan 8.240 nan 0.000 0.499 74 E N 0.535 120.751 120.200 0.026 0.000 2.333 74 E HA -0.106 4.244 4.350 0.000 0.000 0.200 74 E C 1.246 177.853 176.600 0.012 0.000 1.010 74 E CA 1.177 57.584 56.400 0.012 0.000 0.841 74 E CB 0.066 29.767 29.700 0.001 0.000 0.757 74 E HN 0.661 nan 8.360 nan 0.000 0.508 75 K N -0.027 120.385 120.400 0.020 0.000 2.266 75 K HA 0.049 4.369 4.320 0.000 0.000 0.209 75 K C 0.381 176.984 176.600 0.005 0.000 1.065 75 K CA -0.251 56.040 56.287 0.008 0.000 0.946 75 K CB 0.209 32.709 32.500 -0.000 0.000 1.069 75 K HN -0.055 nan 8.250 nan 0.000 0.472 76 D N 3.191 123.597 120.400 0.009 0.000 2.581 76 D HA -0.090 4.550 4.640 0.000 0.000 0.238 76 D C -0.382 175.871 176.300 -0.078 0.000 1.145 76 D CA 0.994 54.952 54.000 -0.071 0.000 0.866 76 D CB 0.527 41.304 40.800 -0.038 0.000 1.151 76 D HN 0.177 nan 8.370 nan 0.000 0.500 77 E N 2.046 122.139 120.200 -0.178 0.000 2.175 77 E HA 0.290 4.640 4.350 0.000 0.000 0.278 77 E C -1.188 175.312 176.600 -0.167 0.000 0.969 77 E CA -0.637 55.737 56.400 -0.044 0.000 0.796 77 E CB 0.747 30.445 29.700 -0.004 0.000 1.104 77 E HN 0.275 nan 8.360 nan 0.000 0.395 78 Y N 1.601 122.107 120.300 0.343 0.000 2.509 78 Y HA 0.751 5.301 4.550 0.000 0.000 0.341 78 Y C 0.182 176.227 175.900 0.243 0.000 1.038 78 Y CA -0.612 57.656 58.100 0.280 0.000 1.089 78 Y CB 2.320 40.961 38.460 0.302 0.000 1.241 78 Y HN 0.618 nan 8.280 nan 0.000 0.468 79 A N 0.496 123.484 122.820 0.280 0.000 2.588 79 A HA 0.730 5.050 4.320 0.000 0.000 0.290 79 A C -1.844 175.793 177.584 0.089 0.000 1.136 79 A CA -0.744 51.401 52.037 0.180 0.000 0.681 79 A CB 1.215 20.291 19.000 0.126 0.000 1.282 79 A HN 0.836 nan 8.150 nan 0.000 0.421 80 c N 0.361 118.992 118.600 0.052 0.000 2.498 80 c HA 0.846 5.416 4.570 0.000 0.000 0.316 80 c C -0.210 173.865 174.090 -0.025 0.000 1.209 80 c CA -0.496 55.827 56.329 -0.009 0.000 1.518 80 c CB 0.848 43.347 42.510 -0.019 0.000 2.147 80 c HN 0.898 nan 8.230 nan 0.000 0.483 81 R N 4.665 125.123 120.500 -0.070 0.000 2.360 81 R HA 0.715 5.055 4.340 0.000 0.000 0.318 81 R C -1.634 174.591 176.300 -0.125 0.000 0.950 81 R CA -0.295 55.760 56.100 -0.075 0.000 0.837 81 R CB 1.230 31.489 30.300 -0.068 0.000 1.165 81 R HN 0.673 nan 8.270 nan 0.000 0.458 82 V N 4.241 124.093 119.914 -0.103 0.000 2.459 82 V HA 0.353 4.473 4.120 0.000 0.000 0.295 82 V C -0.472 175.564 176.094 -0.098 0.000 1.029 82 V CA -0.908 61.309 62.300 -0.139 0.000 0.874 82 V CB 1.666 33.411 31.823 -0.129 0.000 0.985 82 V HN 0.723 nan 8.190 nan 0.000 0.438 83 N N 2.581 121.215 118.700 -0.110 0.000 2.314 83 N HA 0.498 5.238 4.740 0.000 0.000 0.294 83 N C -1.134 174.379 175.510 0.005 0.000 1.029 83 N CA -0.450 52.570 53.050 -0.050 0.000 0.845 83 N CB 1.275 39.727 38.487 -0.059 0.000 1.321 83 N HN 0.924 nan 8.380 nan 0.000 0.481 84 H N 2.236 121.250 119.070 -0.093 0.000 3.046 84 H HA 0.232 4.788 4.556 0.000 0.000 0.361 84 H C 0.128 175.440 175.328 -0.027 0.000 1.235 84 H CA -0.792 55.209 56.048 -0.078 0.000 1.146 84 H CB 1.539 31.241 29.762 -0.100 0.000 1.859 84 H HN 0.240 nan 8.280 nan 0.000 0.548 85 V N 2.026 121.670 119.914 -0.450 0.000 2.453 85 V HA -0.260 3.860 4.120 0.000 0.000 0.252 85 V C 2.334 178.238 176.094 -0.318 0.000 1.068 85 V CA 2.579 64.666 62.300 -0.356 0.000 1.070 85 V CB -0.885 30.749 31.823 -0.316 0.000 0.664 85 V HN 0.896 nan 8.190 nan 0.000 0.461 86 T N -2.399 111.882 114.554 -0.456 0.000 3.160 86 T HA 0.177 4.527 4.350 0.000 0.000 0.257 86 T C 0.411 175.089 174.700 -0.036 0.000 1.147 86 T CA 0.243 62.256 62.100 -0.145 0.000 1.064 86 T CB -0.451 68.419 68.868 0.003 0.000 0.949 86 T HN 0.303 nan 8.240 nan 0.000 0.526 87 L N 1.129 122.329 121.223 -0.039 0.000 2.309 87 L HA 0.417 4.757 4.340 0.000 0.000 0.282 87 L C 1.197 178.060 176.870 -0.012 0.000 1.036 87 L CA -0.808 54.032 54.840 0.000 0.000 0.806 87 L CB 1.737 43.808 42.059 0.020 0.000 1.220 87 L HN 0.042 nan 8.230 nan 0.000 0.429 88 S N 1.196 116.895 115.700 -0.002 0.000 2.387 88 S HA -0.084 4.386 4.470 0.000 0.000 0.226 88 S C 0.280 174.876 174.600 -0.006 0.000 1.026 88 S CA 0.818 59.015 58.200 -0.005 0.000 0.972 88 S CB -0.047 63.154 63.200 0.001 0.000 0.814 88 S HN 0.763 nan 8.310 nan 0.000 0.477 89 Q N -0.258 119.541 119.800 -0.002 0.000 2.418 89 Q HA 0.562 4.902 4.340 0.000 0.000 0.282 89 Q C -3.443 172.555 176.000 -0.003 0.000 1.044 89 Q CA -2.327 53.474 55.803 -0.004 0.000 0.813 89 Q CB 0.677 29.414 28.738 -0.002 0.000 1.428 89 Q HN -0.158 nan 8.270 nan 0.000 0.402 90 P HA -0.079 nan 4.420 nan 0.000 0.269 90 P C -1.256 176.041 177.300 -0.006 0.000 1.200 90 P CA 0.067 63.159 63.100 -0.013 0.000 0.779 90 P CB 0.423 32.110 31.700 -0.022 0.000 0.841 91 K N 2.161 122.556 120.400 -0.008 0.000 2.324 91 K HA 0.580 4.900 4.320 0.000 0.000 0.253 91 K C -1.121 175.478 176.600 -0.002 0.000 0.932 91 K CA -0.557 55.731 56.287 0.003 0.000 0.799 91 K CB 0.791 33.299 32.500 0.012 0.000 1.154 91 K HN 0.350 nan 8.250 nan 0.000 0.425 92 I N 3.982 124.559 120.570 0.012 0.000 2.498 92 I HA 0.324 4.494 4.170 0.000 0.000 0.290 92 I C -0.961 175.180 176.117 0.041 0.000 1.032 92 I CA -1.238 60.073 61.300 0.019 0.000 1.073 92 I CB 2.160 40.170 38.000 0.018 0.000 1.251 92 I HN 0.256 nan 8.210 nan 0.000 0.426 93 V N 5.938 125.886 119.914 0.056 0.000 2.487 93 V HA 0.341 4.461 4.120 0.000 0.000 0.298 93 V C 0.003 176.167 176.094 0.118 0.000 1.028 93 V CA -0.955 61.396 62.300 0.085 0.000 0.860 93 V CB 1.932 33.814 31.823 0.098 0.000 0.991 93 V HN 0.627 nan 8.190 nan 0.000 0.427 94 K N 2.958 123.435 120.400 0.128 0.000 2.270 94 K HA 0.174 4.494 4.320 0.000 0.000 0.276 94 K C -0.404 176.354 176.600 0.265 0.000 1.023 94 K CA -0.421 55.969 56.287 0.172 0.000 0.955 94 K CB 1.025 33.598 32.500 0.122 0.000 0.975 94 K HN 0.670 nan 8.250 nan 0.000 0.471 95 W N 3.456 124.823 121.300 0.112 0.000 2.137 95 W HA 0.039 4.699 4.660 -0.000 0.000 0.344 95 W C -0.348 176.248 176.519 0.128 0.000 1.286 95 W CA 0.129 57.553 57.345 0.132 0.000 1.240 95 W CB 0.427 29.996 29.460 0.182 0.000 1.141 95 W HN 0.466 nan 8.180 nan 0.000 0.579 96 D N 3.858 124.164 120.400 -0.157 0.000 2.763 96 D HA 0.206 4.846 4.640 0.000 0.000 0.235 96 D C 0.375 176.369 176.300 -0.509 0.000 1.334 96 D CA -0.503 53.299 54.000 -0.330 0.000 0.950 96 D CB 1.202 41.976 40.800 -0.043 0.000 1.433 96 D HN 0.564 nan 8.370 nan 0.000 0.580 97 R N 1.694 121.778 120.500 -0.693 0.000 2.357 97 R HA 0.039 4.379 4.340 0.000 0.000 0.202 97 R C 0.228 176.472 176.300 -0.094 0.000 1.047 97 R CA 0.761 56.611 56.100 -0.416 0.000 1.034 97 R CB 0.428 30.468 30.300 -0.434 0.000 0.875 97 R HN 0.365 nan 8.270 nan 0.000 0.473 98 D N -0.976 119.383 120.400 -0.068 0.000 2.498 98 D HA 0.078 4.718 4.640 0.000 0.000 0.223 98 D C 0.487 176.807 176.300 0.032 0.000 1.125 98 D CA 0.178 54.174 54.000 -0.006 0.000 0.835 98 D CB 0.603 41.389 40.800 -0.023 0.000 1.086 98 D HN 0.120 nan 8.370 nan 0.000 0.510 99 M N 0.000 119.633 119.600 0.055 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.350 55.300 0.083 0.000 0.988 99 M CB 0.000 32.644 32.600 0.074 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411