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 3laz_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXANIKIR QETPTAFYIK VHDTDNVAII VNDNGLKAGT RFPDGLELIE DATA SEQUENCE HIPQGHKVAL LDIPANGEII RYGEVIGYAV RAIPRGSWID ESXVVL 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.600 174.600 -0.001 0.000 1.055 -2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 -2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 -1 N N 1.692 120.392 118.700 -0.001 0.000 2.354 -1 N HA 0.523 5.261 4.740 -0.002 0.000 0.246 -1 N C 0.812 176.322 175.510 -0.001 0.000 1.285 -1 N CA 0.149 53.199 53.050 -0.001 0.000 0.925 -1 N CB 0.529 39.016 38.487 -0.000 0.000 1.174 -1 N HN 0.252 nan 8.380 nan 0.000 0.478 3 N N 0.611 119.310 118.700 -0.001 0.000 2.383 3 N HA 0.296 5.035 4.740 -0.002 0.000 0.192 3 N C 0.144 175.653 175.510 -0.002 0.000 1.141 3 N CA 0.263 53.312 53.050 -0.001 0.000 0.851 3 N CB -0.046 38.440 38.487 -0.001 0.000 0.976 3 N HN 0.617 nan 8.380 nan 0.000 0.465 4 I N 1.351 121.920 120.570 -0.002 0.000 2.634 4 I HA 0.009 4.178 4.170 -0.002 0.000 0.284 4 I C 0.441 176.557 176.117 -0.002 0.000 1.124 4 I CA -0.099 61.200 61.300 -0.002 0.000 1.417 4 I CB 0.621 38.620 38.000 -0.001 0.000 1.396 4 I HN 0.103 nan 8.210 nan 0.000 0.571 5 K N 6.350 126.749 120.400 -0.002 0.000 2.378 5 K HA 0.680 4.999 4.320 -0.002 0.000 0.252 5 K C -1.332 175.266 176.600 -0.003 0.000 0.931 5 K CA -0.694 55.592 56.287 -0.003 0.000 0.794 5 K CB 2.047 34.545 32.500 -0.003 0.000 1.181 5 K HN 0.436 nan 8.250 nan 0.000 0.425 6 I N 3.380 123.948 120.570 -0.003 0.000 2.339 6 I HA 0.352 4.521 4.170 -0.002 0.000 0.290 6 I C -0.333 175.782 176.117 -0.004 0.000 0.994 6 I CA -1.097 60.201 61.300 -0.003 0.000 1.191 6 I CB 1.228 39.227 38.000 -0.003 0.000 1.343 6 I HN 0.424 nan 8.210 nan 0.000 0.458 7 R N 6.013 126.510 120.500 -0.005 0.000 2.437 7 R HA 0.459 4.798 4.340 -0.002 0.000 0.310 7 R C -0.707 175.589 176.300 -0.006 0.000 0.955 7 R CA -0.745 55.351 56.100 -0.006 0.000 0.851 7 R CB 1.660 31.957 30.300 -0.005 0.000 1.161 7 R HN 0.617 nan 8.270 nan 0.000 0.446 8 Q N 1.522 121.318 119.800 -0.007 0.000 2.227 8 Q HA 0.153 4.491 4.340 -0.002 0.000 0.245 8 Q C 0.125 176.119 176.000 -0.010 0.000 0.926 8 Q CA -0.629 55.168 55.803 -0.009 0.000 0.895 8 Q CB 1.632 30.364 28.738 -0.010 0.000 1.230 8 Q HN 0.508 nan 8.270 nan 0.000 0.450 9 E N 0.459 120.652 120.200 -0.012 0.000 2.438 9 E HA 0.022 4.371 4.350 -0.002 0.000 0.261 9 E C -0.847 175.746 176.600 -0.012 0.000 1.103 9 E CA -0.046 56.347 56.400 -0.012 0.000 0.959 9 E CB 0.377 30.068 29.700 -0.015 0.000 0.958 9 E HN 0.251 nan 8.360 nan 0.000 0.447 10 T N 3.952 118.500 114.554 -0.009 0.000 2.727 10 T HA 0.225 4.573 4.350 -0.002 0.000 0.298 10 T C -2.013 172.687 174.700 -0.001 0.000 0.942 10 T CA -1.134 60.964 62.100 -0.004 0.000 0.997 10 T CB 0.600 69.468 68.868 -0.000 0.000 0.917 10 T HN 0.441 nan 8.240 nan 0.000 0.487 11 P HA 0.151 nan 4.420 nan 0.000 0.271 11 P C 0.697 178.028 177.300 0.051 0.000 1.220 11 P CA -0.235 62.871 63.100 0.010 0.000 0.768 11 P CB 1.035 32.743 31.700 0.014 0.000 0.848 12 T N -0.718 113.873 114.554 0.062 0.000 3.038 12 T HA 0.301 4.649 4.350 -0.002 0.000 0.244 12 T C 0.955 175.780 174.700 0.208 0.000 1.016 12 T CA 0.212 62.384 62.100 0.120 0.000 1.098 12 T CB -0.266 68.646 68.868 0.073 0.000 0.954 12 T HN 0.508 nan 8.240 nan 0.000 0.469 13 A N 1.922 124.826 122.820 0.139 0.000 2.351 13 A HA 0.653 4.972 4.320 -0.002 0.000 0.257 13 A C -0.309 177.523 177.584 0.413 0.000 1.087 13 A CA -0.679 51.464 52.037 0.177 0.000 0.798 13 A CB -0.290 18.798 19.000 0.146 0.000 1.033 13 A HN 0.808 nan 8.150 nan 0.000 0.488 14 F N -0.949 119.201 119.950 0.333 0.000 2.719 14 F HA 0.667 5.193 4.527 -0.001 0.000 0.309 14 F C -1.113 174.788 175.800 0.169 0.000 1.138 14 F CA -1.522 56.649 58.000 0.285 0.000 0.943 14 F CB 0.815 39.872 39.000 0.095 0.000 1.304 14 F HN 0.744 nan 8.300 nan 0.000 0.445 15 Y N 0.471 120.885 120.300 0.189 0.000 2.598 15 Y HA 0.889 5.438 4.550 -0.002 0.000 0.340 15 Y C -1.440 174.571 175.900 0.185 0.000 1.038 15 Y CA -2.642 55.464 58.100 0.011 0.000 1.100 15 Y CB 1.538 39.841 38.460 -0.261 0.000 1.281 15 Y HN 0.671 nan 8.280 nan 0.000 0.488 16 I N 2.902 123.724 120.570 0.421 0.000 2.410 16 I HA 0.330 4.499 4.170 -0.002 0.000 0.286 16 I C -0.682 175.620 176.117 0.308 0.000 1.009 16 I CA -0.926 60.567 61.300 0.321 0.000 1.111 16 I CB 1.839 39.994 38.000 0.258 0.000 1.262 16 I HN 0.628 nan 8.210 nan 0.000 0.443 17 K N 5.723 126.305 120.400 0.303 0.000 2.266 17 K HA 0.321 4.640 4.320 -0.002 0.000 0.274 17 K C 0.538 177.246 176.600 0.179 0.000 1.090 17 K CA -0.289 56.132 56.287 0.223 0.000 0.925 17 K CB 1.259 33.896 32.500 0.228 0.000 1.225 17 K HN 0.511 nan 8.250 nan 0.000 0.458 18 V N 2.573 122.613 119.914 0.211 0.000 2.270 18 V HA -0.156 3.963 4.120 -0.002 0.000 0.245 18 V C 0.948 177.147 176.094 0.175 0.000 1.043 18 V CA 1.273 63.689 62.300 0.192 0.000 1.014 18 V CB -0.570 31.414 31.823 0.268 0.000 0.645 18 V HN 0.730 nan 8.190 nan 0.000 0.447 19 H N -1.090 118.056 119.070 0.126 0.000 2.492 19 H HA 0.255 4.811 4.556 -0.001 0.000 0.345 19 H C 0.707 176.072 175.328 0.061 0.000 1.136 19 H CA -0.341 55.758 56.048 0.084 0.000 1.202 19 H CB 1.545 31.362 29.762 0.090 0.000 1.524 19 H HN 0.103 nan 8.280 nan 0.000 0.506 20 D N 1.215 121.573 120.400 -0.071 0.000 2.218 20 D HA -0.158 4.481 4.640 -0.002 0.000 0.204 20 D C 1.620 178.020 176.300 0.166 0.000 0.976 20 D CA 1.926 55.949 54.000 0.039 0.000 0.853 20 D CB 0.286 41.054 40.800 -0.055 0.000 0.939 20 D HN 0.714 nan 8.370 nan 0.000 0.481 21 T N -2.717 112.071 114.554 0.390 0.000 3.113 21 T HA 0.021 4.370 4.350 -0.002 0.000 0.256 21 T C 0.330 175.083 174.700 0.088 0.000 1.131 21 T CA -0.314 61.905 62.100 0.200 0.000 1.074 21 T CB -0.058 68.897 68.868 0.146 0.000 0.944 21 T HN -0.122 nan 8.240 nan 0.000 0.516 22 D N 3.684 124.148 120.400 0.108 0.000 2.382 22 D HA 0.165 4.803 4.640 -0.002 0.000 0.245 22 D C 0.740 177.032 176.300 -0.014 0.000 1.120 22 D CA -0.127 53.886 54.000 0.021 0.000 0.890 22 D CB 0.718 41.549 40.800 0.051 0.000 1.201 22 D HN 0.481 nan 8.370 nan 0.000 0.433 23 N N -0.153 118.512 118.700 -0.059 0.000 2.234 23 N HA 0.078 4.817 4.740 -0.002 0.000 0.227 23 N C -0.365 175.078 175.510 -0.111 0.000 1.151 23 N CA -0.419 52.586 53.050 -0.074 0.000 0.865 23 N CB 0.204 38.651 38.487 -0.065 0.000 1.066 23 N HN 0.176 nan 8.380 nan 0.000 0.515 24 V N -4.033 115.809 119.914 -0.119 0.000 3.040 24 V HA 1.041 5.159 4.120 -0.002 0.000 0.312 24 V C -0.813 175.203 176.094 -0.129 0.000 1.115 24 V CA -1.233 60.982 62.300 -0.141 0.000 0.998 24 V CB 1.410 33.146 31.823 -0.145 0.000 1.042 24 V HN 0.242 nan 8.190 nan 0.000 0.433 25 A N 2.812 125.545 122.820 -0.146 0.000 2.572 25 A HA 0.862 5.181 4.320 -0.002 0.000 0.295 25 A C -0.837 176.745 177.584 -0.002 0.000 1.072 25 A CA -0.844 51.151 52.037 -0.069 0.000 0.691 25 A CB 1.459 20.342 19.000 -0.195 0.000 1.291 25 A HN 1.010 nan 8.150 nan 0.000 0.404 26 I N 1.782 122.412 120.570 0.099 0.000 2.496 26 I HA 0.258 4.427 4.170 -0.002 0.000 0.285 26 I C -0.053 176.105 176.117 0.069 0.000 1.080 26 I CA 0.285 61.646 61.300 0.101 0.000 1.404 26 I CB 0.702 38.789 38.000 0.146 0.000 1.403 26 I HN 0.568 nan 8.210 nan 0.000 0.539 27 I N 7.050 127.629 120.570 0.014 0.000 2.441 27 I HA 0.580 4.749 4.170 -0.002 0.000 0.295 27 I C -1.021 175.002 176.117 -0.157 0.000 0.994 27 I CA -0.574 60.690 61.300 -0.059 0.000 1.144 27 I CB 1.573 39.550 38.000 -0.039 0.000 1.314 27 I HN 0.237 nan 8.210 nan 0.000 0.445 28 V N 6.210 125.889 119.914 -0.392 0.000 2.888 28 V HA 0.624 4.743 4.120 -0.002 0.000 0.309 28 V C -0.782 175.021 176.094 -0.486 0.000 1.114 28 V CA -0.692 61.283 62.300 -0.542 0.000 0.940 28 V CB 2.056 33.294 31.823 -0.974 0.000 1.021 28 V HN 0.809 nan 8.190 nan 0.000 0.426 29 N N 0.874 119.440 118.700 -0.224 0.000 2.934 29 N HA 0.342 5.080 4.740 -0.002 0.000 0.253 29 N C 0.172 175.669 175.510 -0.022 0.000 1.466 29 N CA -0.102 52.897 53.050 -0.086 0.000 0.858 29 N CB 2.084 40.550 38.487 -0.035 0.000 1.459 29 N HN 0.703 nan 8.380 nan 0.000 0.532 30 D N -0.842 119.568 120.400 0.016 0.000 2.149 30 D HA -0.005 4.634 4.640 -0.002 0.000 0.201 30 D C -0.364 175.933 176.300 -0.005 0.000 0.972 30 D CA 1.336 55.348 54.000 0.020 0.000 0.835 30 D CB -0.092 40.726 40.800 0.031 0.000 0.966 30 D HN 0.391 nan 8.370 nan 0.000 0.476 31 N N 0.290 118.978 118.700 -0.019 0.000 2.610 31 N HA 0.410 5.148 4.740 -0.002 0.000 0.307 31 N C 0.096 175.570 175.510 -0.059 0.000 1.813 31 N CA 0.376 53.404 53.050 -0.037 0.000 0.901 31 N CB 1.131 39.597 38.487 -0.035 0.000 1.354 31 N HN 0.377 nan 8.380 nan 0.000 0.491 32 G N 0.597 109.359 108.800 -0.063 0.000 2.757 32 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.686 32 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.686 32 G C -0.799 174.060 174.900 -0.070 0.000 1.452 32 G CA -0.717 44.330 45.100 -0.087 0.000 0.922 32 G HN 0.267 nan 8.290 nan 0.000 0.588 33 L N 1.614 122.802 121.223 -0.058 0.000 2.257 33 L HA 0.453 4.792 4.340 -0.002 0.000 0.290 33 L C 0.836 177.736 176.870 0.051 0.000 1.044 33 L CA -0.532 54.316 54.840 0.014 0.000 0.810 33 L CB 1.262 43.352 42.059 0.052 0.000 1.193 33 L HN 0.584 nan 8.230 nan 0.000 0.425 34 K N 2.900 123.346 120.400 0.077 0.000 2.143 34 K HA 0.718 5.036 4.320 -0.002 0.000 0.272 34 K C 0.027 176.776 176.600 0.248 0.000 1.001 34 K CA -0.801 55.604 56.287 0.197 0.000 0.915 34 K CB 1.168 33.716 32.500 0.080 0.000 1.047 34 K HN 0.548 nan 8.250 nan 0.000 0.458 35 A N 1.579 124.600 122.820 0.334 0.000 2.603 35 A HA 0.283 4.602 4.320 -0.002 0.000 0.235 35 A C 1.401 179.033 177.584 0.080 0.000 1.035 35 A CA 1.047 53.131 52.037 0.079 0.000 0.755 35 A CB -0.968 17.955 19.000 -0.128 0.000 0.954 35 A HN 1.074 nan 8.150 nan 0.000 0.511 36 G N 1.546 110.382 108.800 0.060 0.000 2.217 36 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.246 36 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.246 36 G C 0.494 175.417 174.900 0.040 0.000 0.990 36 G CA 0.485 45.613 45.100 0.046 0.000 0.627 36 G HN 1.360 nan 8.290 nan 0.000 0.522 37 T N 2.400 116.987 114.554 0.056 0.000 2.902 37 T HA 0.469 4.818 4.350 -0.002 0.000 0.301 37 T C 0.654 175.336 174.700 -0.030 0.000 1.012 37 T CA 0.291 62.385 62.100 -0.010 0.000 1.151 37 T CB 0.770 69.649 68.868 0.019 0.000 0.946 37 T HN 0.468 nan 8.240 nan 0.000 0.542 38 R N 1.757 122.145 120.500 -0.186 0.000 2.589 38 R HA 0.664 5.003 4.340 -0.002 0.000 0.293 38 R C -0.980 175.108 176.300 -0.352 0.000 0.963 38 R CA -0.557 55.471 56.100 -0.119 0.000 0.905 38 R CB 1.339 31.611 30.300 -0.047 0.000 1.144 38 R HN 0.476 nan 8.270 nan 0.000 0.459 39 F N 0.785 120.798 119.950 0.105 0.000 2.664 39 F HA 0.479 5.004 4.527 -0.003 0.000 0.329 39 F C -1.877 173.994 175.800 0.117 0.000 1.090 39 F CA -2.475 55.605 58.000 0.134 0.000 0.978 39 F CB 1.130 40.292 39.000 0.270 0.000 1.378 39 F HN 0.291 nan 8.300 nan 0.000 0.495 40 P HA 0.133 nan 4.420 nan 0.000 0.271 40 P C -0.854 176.559 177.300 0.188 0.000 1.233 40 P CA 0.337 63.554 63.100 0.194 0.000 0.789 40 P CB 0.292 32.087 31.700 0.158 0.000 0.951 41 D N 0.184 120.659 120.400 0.124 0.000 2.870 41 D HA -0.161 4.478 4.640 -0.002 0.000 0.228 41 D C 1.043 177.402 176.300 0.097 0.000 1.147 41 D CA 1.843 55.904 54.000 0.101 0.000 0.757 41 D CB -1.910 38.953 40.800 0.104 0.000 1.091 41 D HN 0.805 nan 8.370 nan 0.000 0.429 42 G N -1.065 107.795 108.800 0.099 0.000 2.184 42 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.264 42 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.264 42 G C 0.270 175.233 174.900 0.106 0.000 0.975 42 G CA 0.359 45.510 45.100 0.086 0.000 0.642 42 G HN 0.640 nan 8.290 nan 0.000 0.536 43 L N 1.067 122.381 121.223 0.152 0.000 2.455 43 L HA 0.659 4.998 4.340 -0.002 0.000 0.272 43 L C 0.247 177.247 176.870 0.216 0.000 1.174 43 L CA 0.456 55.399 54.840 0.172 0.000 0.869 43 L CB 0.873 43.055 42.059 0.205 0.000 1.130 43 L HN 0.336 nan 8.230 nan 0.000 0.474 44 E N 4.221 124.521 120.200 0.167 0.000 2.278 44 E HA 0.296 4.645 4.350 -0.002 0.000 0.272 44 E C -1.443 175.246 176.600 0.148 0.000 0.890 44 E CA -0.990 55.508 56.400 0.164 0.000 0.770 44 E CB 1.256 31.013 29.700 0.095 0.000 1.212 44 E HN 0.538 nan 8.360 nan 0.000 0.415 45 L N 5.252 126.588 121.223 0.188 0.000 2.540 45 L HA 0.044 4.383 4.340 -0.002 0.000 0.276 45 L C 1.107 178.027 176.870 0.084 0.000 1.212 45 L CA 0.888 55.816 54.840 0.147 0.000 0.893 45 L CB 0.498 42.667 42.059 0.183 0.000 1.138 45 L HN 0.664 nan 8.230 nan 0.000 0.491 46 I N -0.328 120.277 120.570 0.058 0.000 3.956 46 I HA 0.315 4.484 4.170 -0.002 0.000 0.333 46 I C 0.115 176.224 176.117 -0.014 0.000 1.302 46 I CA -0.099 61.215 61.300 0.023 0.000 1.122 46 I CB -0.091 37.921 38.000 0.021 0.000 1.013 46 I HN 0.710 nan 8.210 nan 0.000 0.405 47 E N -0.308 119.885 120.200 -0.013 0.000 2.429 47 E HA 0.334 4.683 4.350 -0.002 0.000 0.280 47 E C -1.198 175.375 176.600 -0.044 0.000 1.068 47 E CA -0.912 55.427 56.400 -0.101 0.000 0.837 47 E CB 0.692 30.375 29.700 -0.029 0.000 1.357 47 E HN 0.025 nan 8.360 nan 0.000 0.455 48 H N 0.426 119.499 119.070 0.004 0.000 2.871 48 H HA 0.339 4.894 4.556 -0.002 0.000 0.355 48 H C -0.106 175.168 175.328 -0.090 0.000 1.092 48 H CA 0.264 56.285 56.048 -0.045 0.000 1.420 48 H CB 0.346 30.060 29.762 -0.080 0.000 1.400 48 H HN 0.333 nan 8.280 nan 0.000 0.604 49 I N 3.695 124.260 120.570 -0.008 0.000 2.499 49 I HA 0.210 4.379 4.170 -0.002 0.000 0.288 49 I C -2.376 173.534 176.117 -0.344 0.000 1.048 49 I CA -2.132 59.042 61.300 -0.210 0.000 1.062 49 I CB 2.446 40.423 38.000 -0.037 0.000 1.238 49 I HN 0.231 nan 8.210 nan 0.000 0.426 50 P HA 0.030 nan 4.420 nan 0.000 0.268 50 P C -0.642 176.488 177.300 -0.284 0.000 1.205 50 P CA -0.318 62.404 63.100 -0.629 0.000 0.771 50 P CB 0.454 31.399 31.700 -1.257 0.000 0.858 51 Q N 2.297 122.015 119.800 -0.138 0.000 2.398 51 Q HA 0.147 4.486 4.340 -0.002 0.000 0.329 51 Q C 1.333 177.421 176.000 0.146 0.000 1.079 51 Q CA 2.025 57.820 55.803 -0.014 0.000 1.041 51 Q CB -0.929 27.797 28.738 -0.020 0.000 1.084 51 Q HN 0.799 nan 8.270 nan 0.000 0.386 52 G N 2.378 111.227 108.800 0.081 0.000 2.189 52 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.267 52 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.267 52 G C -0.165 174.789 174.900 0.089 0.000 0.975 52 G CA 0.566 45.712 45.100 0.075 0.000 0.644 52 G HN 0.785 nan 8.290 nan 0.000 0.537 53 H N 0.137 119.215 119.070 0.013 0.000 2.437 53 H HA 0.665 5.219 4.556 -0.002 0.000 0.338 53 H C 0.677 176.089 175.328 0.139 0.000 1.495 53 H CA -0.102 56.015 56.048 0.116 0.000 1.453 53 H CB 0.437 30.267 29.762 0.114 0.000 1.707 53 H HN 0.051 nan 8.280 nan 0.000 0.655 54 K N 0.847 121.457 120.400 0.349 0.000 2.156 54 K HA 0.381 4.700 4.320 -0.002 0.000 0.271 54 K C -0.806 175.909 176.600 0.191 0.000 0.995 54 K CA -0.639 55.751 56.287 0.171 0.000 0.890 54 K CB 2.448 34.978 32.500 0.051 0.000 1.073 54 K HN 0.228 nan 8.250 nan 0.000 0.454 55 V N 1.334 121.272 119.914 0.039 0.000 2.630 55 V HA 0.558 4.677 4.120 -0.002 0.000 0.305 55 V C -0.653 175.383 176.094 -0.096 0.000 1.046 55 V CA -0.760 61.535 62.300 -0.008 0.000 0.934 55 V CB 1.672 33.440 31.823 -0.091 0.000 1.003 55 V HN 0.872 nan 8.190 nan 0.000 0.451 56 A N 6.038 128.813 122.820 -0.075 0.000 2.404 56 A HA 0.465 4.784 4.320 -0.002 0.000 0.273 56 A C 0.722 178.224 177.584 -0.136 0.000 1.144 56 A CA -0.232 51.745 52.037 -0.100 0.000 0.806 56 A CB 0.185 19.145 19.000 -0.067 0.000 1.080 56 A HN 0.991 nan 8.150 nan 0.000 0.509 57 L N 2.160 123.279 121.223 -0.175 0.000 2.395 57 L HA 0.124 4.463 4.340 -0.002 0.000 0.218 57 L C 0.152 176.963 176.870 -0.098 0.000 1.130 57 L CA 0.748 55.467 54.840 -0.201 0.000 0.826 57 L CB -0.405 41.513 42.059 -0.235 0.000 0.941 57 L HN 0.589 nan 8.230 nan 0.000 0.451 58 L N -1.869 119.311 121.223 -0.072 0.000 2.359 58 L HA 0.374 4.713 4.340 -0.002 0.000 0.256 58 L C -0.905 175.946 176.870 -0.032 0.000 1.026 58 L CA -1.098 53.719 54.840 -0.038 0.000 0.828 58 L CB 1.953 43.994 42.059 -0.031 0.000 1.406 58 L HN -0.209 nan 8.230 nan 0.000 0.413 59 D N 2.393 122.783 120.400 -0.017 0.000 2.401 59 D HA 0.299 4.938 4.640 -0.002 0.000 0.254 59 D C -0.364 175.926 176.300 -0.018 0.000 1.192 59 D CA 0.545 54.536 54.000 -0.015 0.000 0.885 59 D CB 1.134 41.931 40.800 -0.006 0.000 1.147 59 D HN 0.215 nan 8.370 nan 0.000 0.478 60 I N 5.206 125.762 120.570 -0.023 0.000 2.339 60 I HA 0.201 4.369 4.170 -0.002 0.000 0.290 60 I C -2.019 174.090 176.117 -0.013 0.000 0.994 60 I CA -1.987 59.300 61.300 -0.022 0.000 1.191 60 I CB 1.857 39.834 38.000 -0.037 0.000 1.343 60 I HN 0.028 nan 8.210 nan 0.000 0.458 61 P HA 0.159 nan 4.420 nan 0.000 0.274 61 P C -0.443 176.860 177.300 0.005 0.000 1.246 61 P CA -0.421 62.679 63.100 -0.000 0.000 0.795 61 P CB 0.771 32.473 31.700 0.004 0.000 1.006 62 A N 2.065 124.885 122.820 0.000 0.000 2.565 62 A HA 0.013 4.332 4.320 -0.002 0.000 0.237 62 A C 1.043 178.634 177.584 0.013 0.000 1.053 62 A CA 0.345 52.383 52.037 0.002 0.000 0.755 62 A CB -1.128 17.869 19.000 -0.007 0.000 0.980 62 A HN 0.748 nan 8.150 nan 0.000 0.506 63 N N -0.394 118.324 118.700 0.031 0.000 2.863 63 N HA -0.164 4.575 4.740 -0.002 0.000 0.245 63 N C 0.530 176.121 175.510 0.135 0.000 1.001 63 N CA 1.469 54.547 53.050 0.048 0.000 0.901 63 N CB -1.708 36.760 38.487 -0.033 0.000 1.124 63 N HN 1.185 nan 8.380 nan 0.000 0.582 64 G N 0.934 109.802 108.800 0.114 0.000 2.503 64 G HA2 0.377 4.336 3.960 -0.002 0.000 0.257 64 G HA3 0.377 4.336 3.960 -0.002 0.000 0.257 64 G C 0.258 175.240 174.900 0.137 0.000 1.214 64 G CA -0.362 44.808 45.100 0.118 0.000 0.839 64 G HN 0.368 nan 8.290 nan 0.000 0.559 65 E N 0.403 120.653 120.200 0.083 0.000 2.373 65 E HA 0.243 4.591 4.350 -0.002 0.000 0.267 65 E C -0.653 175.845 176.600 -0.170 0.000 1.032 65 E CA -0.261 56.044 56.400 -0.157 0.000 0.889 65 E CB 1.420 31.020 29.700 -0.167 0.000 0.984 65 E HN 0.264 nan 8.360 nan 0.000 0.425 66 I N 3.689 124.103 120.570 -0.261 0.000 2.328 66 I HA 0.233 4.401 4.170 -0.002 0.000 0.287 66 I C -0.338 175.645 176.117 -0.224 0.000 1.012 66 I CA -0.548 60.631 61.300 -0.202 0.000 1.195 66 I CB 0.697 38.581 38.000 -0.194 0.000 1.350 66 I HN 0.422 nan 8.210 nan 0.000 0.464 67 I N 7.135 127.597 120.570 -0.181 0.000 2.330 67 I HA 0.458 4.626 4.170 -0.002 0.000 0.289 67 I C -0.009 175.995 176.117 -0.188 0.000 1.001 67 I CA -0.502 60.691 61.300 -0.178 0.000 1.193 67 I CB 1.087 39.007 38.000 -0.132 0.000 1.345 67 I HN 0.536 nan 8.210 nan 0.000 0.461 68 R N 5.786 126.138 120.500 -0.247 0.000 2.561 68 R HA 0.291 4.630 4.340 -0.002 0.000 0.297 68 R C -0.885 175.221 176.300 -0.323 0.000 0.969 68 R CA -0.471 55.399 56.100 -0.383 0.000 0.879 68 R CB 0.976 30.926 30.300 -0.583 0.000 1.178 68 R HN 0.525 nan 8.270 nan 0.000 0.445 69 Y N 2.359 122.647 120.300 -0.021 0.000 3.617 69 Y HA -0.262 4.286 4.550 -0.002 0.000 0.215 69 Y C 1.140 176.970 175.900 -0.117 0.000 1.178 69 Y CA 1.376 59.477 58.100 0.002 0.000 1.517 69 Y CB -2.179 36.282 38.460 0.002 0.000 1.457 69 Y HN 1.113 nan 8.280 nan 0.000 0.615 70 G N -0.737 107.955 108.800 -0.179 0.000 2.179 70 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.260 70 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.260 70 G C 0.026 174.734 174.900 -0.319 0.000 0.977 70 G CA 0.290 45.013 45.100 -0.630 0.000 0.641 70 G HN 0.702 nan 8.290 nan 0.000 0.533 71 E N 0.353 120.442 120.200 -0.185 0.000 2.129 71 E HA 0.493 4.841 4.350 -0.002 0.000 0.268 71 E C 0.553 177.047 176.600 -0.177 0.000 0.900 71 E CA -0.650 55.662 56.400 -0.147 0.000 0.755 71 E CB 1.623 31.269 29.700 -0.089 0.000 1.117 71 E HN 0.715 nan 8.360 nan 0.000 0.410 72 V N 7.391 127.196 119.914 -0.182 0.000 2.409 72 V HA 0.034 4.153 4.120 -0.002 0.000 0.270 72 V C 0.831 176.775 176.094 -0.251 0.000 1.019 72 V CA 0.403 62.553 62.300 -0.250 0.000 1.066 72 V CB -0.395 31.254 31.823 -0.291 0.000 1.021 72 V HN 0.765 nan 8.190 nan 0.000 0.476 73 I N 4.415 124.835 120.570 -0.251 0.000 3.578 73 I HA 0.697 4.866 4.170 -0.002 0.000 0.295 73 I C 0.904 176.896 176.117 -0.209 0.000 1.280 73 I CA 0.543 61.725 61.300 -0.196 0.000 1.347 73 I CB -0.358 37.535 38.000 -0.179 0.000 1.051 73 I HN 0.825 nan 8.210 nan 0.000 0.460 74 G N 0.295 108.883 108.800 -0.353 0.000 2.351 74 G HA2 0.303 4.261 3.960 -0.002 0.000 0.279 74 G HA3 0.303 4.261 3.960 -0.002 0.000 0.279 74 G C -2.049 172.469 174.900 -0.637 0.000 1.297 74 G CA -0.805 44.080 45.100 -0.359 0.000 0.886 74 G HN 0.114 nan 8.290 nan 0.000 0.493 75 Y N 0.014 120.279 120.300 -0.059 0.000 2.477 75 Y HA 0.672 5.221 4.550 -0.002 0.000 0.347 75 Y C 0.648 176.512 175.900 -0.060 0.000 0.981 75 Y CA -0.290 57.776 58.100 -0.055 0.000 1.033 75 Y CB 2.351 40.784 38.460 -0.045 0.000 1.245 75 Y HN 0.927 nan 8.280 nan 0.000 0.455 76 A N 2.011 124.874 122.820 0.071 0.000 2.522 76 A HA 0.244 4.563 4.320 -0.002 0.000 0.256 76 A C 0.946 178.542 177.584 0.020 0.000 1.086 76 A CA -0.125 51.918 52.037 0.010 0.000 0.763 76 A CB -0.112 18.882 19.000 -0.010 0.000 1.024 76 A HN 0.841 nan 8.150 nan 0.000 0.502 77 V N 3.638 123.549 119.914 -0.005 0.000 2.332 77 V HA -0.164 3.954 4.120 -0.002 0.000 0.248 77 V C 1.400 177.485 176.094 -0.015 0.000 1.055 77 V CA 2.103 64.397 62.300 -0.009 0.000 1.038 77 V CB -0.802 31.006 31.823 -0.025 0.000 0.651 77 V HN 0.903 nan 8.190 nan 0.000 0.450 78 R N -1.520 118.966 120.500 -0.023 0.000 2.912 78 R HA 0.712 5.050 4.340 -0.002 0.000 0.262 78 R C -0.322 175.965 176.300 -0.021 0.000 1.057 78 R CA -0.310 55.778 56.100 -0.021 0.000 0.981 78 R CB 1.317 31.602 30.300 -0.025 0.000 1.201 78 R HN 0.211 nan 8.270 nan 0.000 0.484 79 A N 1.484 124.294 122.820 -0.017 0.000 2.561 79 A HA 0.178 4.497 4.320 -0.002 0.000 0.234 79 A C -0.063 177.506 177.584 -0.025 0.000 1.055 79 A CA 0.392 52.419 52.037 -0.017 0.000 0.756 79 A CB -0.248 18.745 19.000 -0.012 0.000 0.986 79 A HN 0.550 nan 8.150 nan 0.000 0.505 80 I N 4.096 124.649 120.570 -0.029 0.000 2.382 80 I HA 0.275 4.443 4.170 -0.002 0.000 0.285 80 I C -2.365 173.735 176.117 -0.027 0.000 1.007 80 I CA -2.089 59.188 61.300 -0.037 0.000 1.142 80 I CB 1.952 39.918 38.000 -0.056 0.000 1.289 80 I HN 0.394 nan 8.210 nan 0.000 0.453 81 P HA 0.160 nan 4.420 nan 0.000 0.275 81 P C -0.360 176.934 177.300 -0.010 0.000 1.228 81 P CA -0.608 62.487 63.100 -0.010 0.000 0.786 81 P CB 0.579 32.278 31.700 -0.002 0.000 0.927 82 R N 1.959 122.454 120.500 -0.007 0.000 2.523 82 R HA 0.164 4.503 4.340 -0.002 0.000 0.281 82 R C 1.066 177.371 176.300 0.007 0.000 0.969 82 R CA 1.624 57.719 56.100 -0.008 0.000 1.093 82 R CB -0.916 29.385 30.300 0.002 0.000 0.917 82 R HN 0.880 nan 8.270 nan 0.000 0.408 83 G N 2.343 111.143 108.800 -0.001 0.000 2.136 83 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.242 83 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.242 83 G C -0.272 174.658 174.900 0.049 0.000 0.989 83 G CA 0.249 45.367 45.100 0.030 0.000 0.682 83 G HN 0.602 nan 8.290 nan 0.000 0.522 84 S N -0.813 114.909 115.700 0.037 0.000 2.616 84 S HA 0.550 5.019 4.470 -0.002 0.000 0.277 84 S C -0.116 174.561 174.600 0.129 0.000 1.234 84 S CA -0.460 57.781 58.200 0.069 0.000 1.028 84 S CB 1.181 64.394 63.200 0.022 0.000 0.988 84 S HN 0.623 nan 8.310 nan 0.000 0.522 85 W N 4.219 125.508 121.300 -0.018 0.000 2.266 85 W HA 0.375 5.033 4.660 -0.002 0.000 0.317 85 W C -1.022 175.489 176.519 -0.013 0.000 1.310 85 W CA -1.060 56.279 57.345 -0.010 0.000 1.207 85 W CB 0.080 29.537 29.460 -0.005 0.000 1.199 85 W HN 0.355 nan 8.180 nan 0.000 0.544 86 I N 6.833 127.247 120.570 -0.259 0.000 2.282 86 I HA -0.015 4.154 4.170 -0.002 0.000 0.290 86 I C 0.145 175.792 176.117 -0.783 0.000 1.090 86 I CA -0.422 60.621 61.300 -0.427 0.000 1.231 86 I CB -0.112 37.766 38.000 -0.203 0.000 1.434 86 I HN 0.350 nan 8.210 nan 0.000 0.487 87 D N 5.216 124.963 120.400 -1.087 0.000 2.343 87 D HA -0.004 4.635 4.640 -0.002 0.000 0.255 87 D C 0.710 176.760 176.300 -0.416 0.000 1.187 87 D CA 0.036 53.448 54.000 -0.979 0.000 0.875 87 D CB 1.028 41.197 40.800 -1.050 0.000 1.136 87 D HN 0.300 nan 8.370 nan 0.000 0.469 88 E N 1.528 121.591 120.200 -0.229 0.000 2.385 88 E HA 0.046 4.395 4.350 -0.002 0.000 0.201 88 E C -0.150 176.382 176.600 -0.114 0.000 1.250 88 E CA -0.046 56.270 56.400 -0.139 0.000 1.104 88 E CB -0.315 29.341 29.700 -0.074 0.000 1.174 88 E HN 0.434 nan 8.360 nan 0.000 0.461 92 V N 3.281 123.202 119.914 0.012 0.000 2.850 92 V HA 0.901 5.019 4.120 -0.002 0.000 0.315 92 V C -0.706 175.451 176.094 0.105 0.000 1.064 92 V CA -0.671 61.654 62.300 0.041 0.000 0.979 92 V CB 2.348 34.197 31.823 0.043 0.000 1.039 92 V HN 0.685 nan 8.190 nan 0.000 0.452 93 L N 0.000 121.277 121.223 0.090 0.000 2.949 93 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 93 L CA 0.000 54.926 54.840 0.143 0.000 0.813 93 L CB 0.000 42.096 42.059 0.062 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502