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 1ce6_1_B 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 0.000 176.131 176.117 0.023 0.000 1.063 1 I CA 0.000 61.262 61.300 -0.064 0.000 1.566 1 I CB 0.000 37.901 38.000 -0.165 0.000 1.214 2 Q N 3.716 123.551 119.800 0.059 0.000 2.284 2 Q HA 0.541 4.881 4.340 0.001 0.000 0.269 2 Q C -1.602 174.472 176.000 0.123 0.000 1.026 2 Q CA -0.866 55.033 55.803 0.160 0.000 0.831 2 Q CB 2.948 31.782 28.738 0.159 0.000 1.322 2 Q HN 0.427 nan 8.270 nan 0.000 0.419 3 R N 1.152 121.744 120.500 0.153 0.000 2.502 3 R HA 0.423 4.764 4.340 0.001 0.000 0.300 3 R C -0.867 175.426 176.300 -0.011 0.000 0.984 3 R CA -0.596 55.553 56.100 0.080 0.000 0.882 3 R CB 2.098 32.461 30.300 0.105 0.000 1.180 3 R HN 0.454 nan 8.270 nan 0.000 0.444 4 T N 5.520 120.062 114.554 -0.020 0.000 2.916 4 T HA 0.122 4.473 4.350 0.001 0.000 0.303 4 T C -1.971 172.694 174.700 -0.058 0.000 1.025 4 T CA -0.801 61.251 62.100 -0.080 0.000 1.142 4 T CB 0.546 69.404 68.868 -0.017 0.000 0.947 4 T HN 0.333 nan 8.240 nan 0.000 0.544 5 P HA 0.182 nan 4.420 nan 0.000 0.271 5 P C -0.655 176.630 177.300 -0.025 0.000 1.216 5 P CA -0.348 62.711 63.100 -0.070 0.000 0.776 5 P CB 0.745 32.265 31.700 -0.300 0.000 0.881 6 K N 2.872 123.287 120.400 0.025 0.000 2.183 6 K HA 0.555 4.876 4.320 0.001 0.000 0.274 6 K C -0.057 176.557 176.600 0.023 0.000 1.009 6 K CA -0.623 55.686 56.287 0.036 0.000 0.888 6 K CB 1.034 33.575 32.500 0.068 0.000 1.078 6 K HN 0.450 nan 8.250 nan 0.000 0.459 7 I N 2.376 122.971 120.570 0.042 0.000 2.465 7 I HA 0.226 4.397 4.170 0.001 0.000 0.291 7 I C -0.500 175.701 176.117 0.140 0.000 1.014 7 I CA -0.770 60.571 61.300 0.068 0.000 1.093 7 I CB 1.950 39.966 38.000 0.028 0.000 1.267 7 I HN 0.384 nan 8.210 nan 0.000 0.431 8 Q N 5.277 125.220 119.800 0.239 0.000 2.320 8 Q HA 0.459 4.800 4.340 0.001 0.000 0.268 8 Q C -1.299 174.991 176.000 0.483 0.000 1.023 8 Q CA -0.639 55.341 55.803 0.295 0.000 0.744 8 Q CB 3.227 32.100 28.738 0.226 0.000 1.246 8 Q HN 0.427 nan 8.270 nan 0.000 0.462 9 V N 4.469 124.630 119.914 0.412 0.000 2.439 9 V HA 0.525 4.646 4.120 0.001 0.000 0.282 9 V C -0.714 175.772 176.094 0.654 0.000 1.039 9 V CA -0.377 62.178 62.300 0.424 0.000 0.913 9 V CB -0.036 31.982 31.823 0.324 0.000 0.983 9 V HN 0.684 nan 8.190 nan 0.000 0.460 10 Y N 1.524 121.951 120.300 0.213 0.000 2.741 10 Y HA 0.722 5.272 4.550 -0.000 0.000 0.339 10 Y C -0.444 175.514 175.900 0.096 0.000 1.226 10 Y CA -1.634 56.643 58.100 0.296 0.000 1.072 10 Y CB 0.814 39.413 38.460 0.232 0.000 1.331 10 Y HN 0.543 nan 8.280 nan 0.000 0.453 11 S N 0.823 116.693 115.700 0.282 0.000 2.565 11 S HA 0.451 4.921 4.470 0.001 0.000 0.290 11 S C 0.830 175.495 174.600 0.108 0.000 1.150 11 S CA -0.492 57.782 58.200 0.123 0.000 1.058 11 S CB 2.251 65.639 63.200 0.312 0.000 1.032 11 S HN 1.043 nan 8.310 nan 0.000 0.510 12 R N 1.047 121.545 120.500 -0.004 0.000 2.096 12 R HA -0.133 4.208 4.340 0.001 0.000 0.240 12 R C 0.241 176.352 176.300 -0.316 0.000 1.139 12 R CA 1.602 57.576 56.100 -0.209 0.000 0.952 12 R CB -0.217 29.880 30.300 -0.337 0.000 0.854 12 R HN 0.802 nan 8.270 nan 0.000 0.436 13 H N -0.792 118.363 119.070 0.141 0.000 2.737 13 H HA 0.338 4.895 4.556 0.003 0.000 0.358 13 H C -2.322 173.097 175.328 0.152 0.000 1.187 13 H CA -2.571 53.548 56.048 0.118 0.000 1.221 13 H CB 1.244 31.053 29.762 0.079 0.000 1.799 13 H HN 0.139 nan 8.280 nan 0.000 0.568 14 P HA 0.095 nan 4.420 nan 0.000 0.271 14 P C -0.287 177.138 177.300 0.208 0.000 1.220 14 P CA -0.209 63.018 63.100 0.212 0.000 0.768 14 P CB 0.333 32.120 31.700 0.145 0.000 0.848 15 A N 3.515 126.494 122.820 0.265 0.000 2.555 15 A HA 0.038 4.359 4.320 0.001 0.000 0.233 15 A C 0.379 178.043 177.584 0.134 0.000 1.060 15 A CA 0.512 52.701 52.037 0.253 0.000 0.759 15 A CB -0.424 18.843 19.000 0.445 0.000 0.995 15 A HN 0.661 nan 8.150 nan 0.000 0.506 16 E N 1.651 121.897 120.200 0.078 0.000 2.551 16 E HA 0.099 4.450 4.350 0.001 0.000 0.321 16 E C -1.119 175.490 176.600 0.015 0.000 0.975 16 E CA -0.647 55.778 56.400 0.042 0.000 0.784 16 E CB 0.365 30.079 29.700 0.023 0.000 1.493 16 E HN 0.811 nan 8.360 nan 0.000 0.385 17 N N 1.635 120.358 118.700 0.039 0.000 2.151 17 N HA -0.068 4.673 4.740 0.001 0.000 0.265 17 N C 1.100 176.612 175.510 0.003 0.000 1.254 17 N CA 2.038 55.107 53.050 0.032 0.000 0.823 17 N CB 0.796 39.313 38.487 0.051 0.000 1.061 17 N HN 0.923 nan 8.380 nan 0.000 0.472 18 G N 1.030 109.824 108.800 -0.010 0.000 2.179 18 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 18 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 18 G C -0.094 174.781 174.900 -0.041 0.000 0.977 18 G CA 0.432 45.521 45.100 -0.018 0.000 0.641 18 G HN 0.578 nan 8.290 nan 0.000 0.533 19 K N 0.737 121.099 120.400 -0.064 0.000 2.244 19 K HA 0.580 4.901 4.320 0.001 0.000 0.260 19 K C 0.200 176.718 176.600 -0.137 0.000 0.951 19 K CA -0.299 55.943 56.287 -0.076 0.000 0.826 19 K CB 1.865 34.334 32.500 -0.052 0.000 1.108 19 K HN 0.123 nan 8.250 nan 0.000 0.433 20 S N 2.595 118.227 115.700 -0.114 0.000 2.544 20 S HA 0.021 4.492 4.470 0.001 0.000 0.290 20 S C -0.179 174.350 174.600 -0.118 0.000 1.276 20 S CA 0.043 58.157 58.200 -0.142 0.000 1.075 20 S CB -0.071 63.088 63.200 -0.069 0.000 0.849 20 S HN 0.628 nan 8.310 nan 0.000 0.494 21 N N 2.448 121.002 118.700 -0.244 0.000 3.387 21 N HA 0.546 5.287 4.740 0.001 0.000 0.322 21 N C -1.968 173.542 175.510 0.000 0.000 1.588 21 N CA -0.566 52.446 53.050 -0.063 0.000 0.778 21 N CB 0.913 39.232 38.487 -0.280 0.000 1.883 21 N HN 0.520 nan 8.380 nan 0.000 0.628 22 F N 0.801 120.826 119.950 0.125 0.000 2.547 22 F HA 0.466 4.992 4.527 -0.001 0.000 0.316 22 F C -0.418 175.456 175.800 0.124 0.000 1.121 22 F CA -0.737 57.363 58.000 0.166 0.000 0.911 22 F CB 1.611 40.623 39.000 0.019 0.000 1.179 22 F HN 0.200 nan 8.300 nan 0.000 0.443 23 L N 5.861 127.063 121.223 -0.036 0.000 2.257 23 L HA 0.525 4.865 4.340 0.001 0.000 0.290 23 L C -0.996 175.704 176.870 -0.284 0.000 1.044 23 L CA -0.284 54.220 54.840 -0.559 0.000 0.810 23 L CB 0.196 41.420 42.059 -1.392 0.000 1.193 23 L HN 0.449 nan 8.230 nan 0.000 0.425 24 N N 3.859 122.332 118.700 -0.380 0.000 2.319 24 N HA 0.412 5.153 4.740 0.001 0.000 0.305 24 N C -1.352 174.015 175.510 -0.239 0.000 1.103 24 N CA -0.395 52.459 53.050 -0.327 0.000 0.815 24 N CB 1.968 40.032 38.487 -0.705 0.000 1.288 24 N HN 0.584 nan 8.380 nan 0.000 0.493 25 c N 2.955 121.588 118.600 0.055 0.000 2.386 25 c HA 0.333 4.903 4.570 0.001 0.000 0.318 25 c C -0.847 173.459 174.090 0.359 0.000 1.128 25 c CA -0.813 55.628 56.329 0.186 0.000 1.438 25 c CB -1.576 40.998 42.510 0.106 0.000 1.987 25 c HN 0.701 nan 8.230 nan 0.000 0.426 26 Y N 6.054 126.562 120.300 0.346 0.000 2.600 26 Y HA 0.509 5.061 4.550 0.002 0.000 0.351 26 Y C -0.061 176.003 175.900 0.274 0.000 1.042 26 Y CA -0.072 58.243 58.100 0.359 0.000 1.333 26 Y CB 0.414 39.133 38.460 0.432 0.000 1.172 26 Y HN 0.522 nan 8.280 nan 0.000 0.517 27 V N 6.667 126.588 119.914 0.012 0.000 2.461 27 V HA 0.456 4.577 4.120 0.001 0.000 0.275 27 V C -0.009 176.002 176.094 -0.138 0.000 1.047 27 V CA 0.196 62.427 62.300 -0.116 0.000 0.955 27 V CB 0.638 32.335 31.823 -0.210 0.000 0.988 27 V HN 0.860 nan 8.190 nan 0.000 0.471 28 S N 2.495 118.164 115.700 -0.050 0.000 2.705 28 S HA 0.767 5.237 4.470 0.001 0.000 0.280 28 S C 0.678 175.495 174.600 0.362 0.000 1.174 28 S CA -0.098 58.197 58.200 0.159 0.000 0.823 28 S CB 1.501 64.546 63.200 -0.259 0.000 1.162 28 S HN 2.021 nan 8.310 nan 0.000 0.487 29 G N 0.380 109.358 108.800 0.296 0.000 2.212 29 G HA2 -0.229 3.732 3.960 0.001 0.000 0.267 29 G HA3 -0.229 3.732 3.960 0.001 0.000 0.267 29 G C -0.142 174.902 174.900 0.239 0.000 1.002 29 G CA 1.049 46.273 45.100 0.207 0.000 0.729 29 G HN 1.497 nan 8.290 nan 0.000 0.517 30 F N -1.519 118.486 119.950 0.092 0.000 2.410 30 F HA 0.917 5.445 4.527 0.001 0.000 0.324 30 F C 0.239 176.199 175.800 0.267 0.000 1.093 30 F CA -2.413 55.612 58.000 0.042 0.000 1.028 30 F CB 1.171 40.098 39.000 -0.121 0.000 1.309 30 F HN 0.221 nan 8.300 nan 0.000 0.499 31 H N 0.173 119.402 119.070 0.265 0.000 3.136 31 H HA 0.240 4.797 4.556 0.001 0.000 0.313 31 H C -3.119 172.482 175.328 0.455 0.000 1.103 31 H CA -1.296 54.945 56.048 0.321 0.000 1.437 31 H CB 2.538 32.350 29.762 0.083 0.000 2.063 31 H HN 0.471 nan 8.280 nan 0.000 0.495 32 P HA 0.019 nan 4.420 nan 0.000 0.274 32 P C 0.694 178.132 177.300 0.230 0.000 1.264 32 P CA 0.030 63.301 63.100 0.285 0.000 0.795 32 P CB 0.838 32.633 31.700 0.159 0.000 1.064 33 S N -1.738 113.853 115.700 -0.182 0.000 2.402 33 S HA -0.092 4.378 4.470 0.001 0.000 0.229 33 S C 0.717 175.322 174.600 0.009 0.000 1.021 33 S CA 0.599 58.526 58.200 -0.455 0.000 0.974 33 S CB -1.003 61.434 63.200 -1.271 0.000 0.800 33 S HN 0.435 nan 8.310 nan 0.000 0.484 34 D N 1.987 122.355 120.400 -0.054 0.000 2.518 34 D HA 0.193 4.834 4.640 0.001 0.000 0.270 34 D C -0.524 175.767 176.300 -0.015 0.000 1.338 34 D CA 0.726 54.697 54.000 -0.049 0.000 0.983 34 D CB -0.085 40.656 40.800 -0.099 0.000 1.126 34 D HN 0.420 nan 8.370 nan 0.000 0.543 35 I N 1.575 122.178 120.570 0.055 0.000 2.865 35 I HA 0.274 4.445 4.170 0.001 0.000 0.302 35 I C -0.955 175.119 176.117 -0.072 0.000 1.140 35 I CA -0.868 60.438 61.300 0.009 0.000 1.021 35 I CB 2.496 40.473 38.000 -0.038 0.000 1.233 35 I HN 0.051 nan 8.210 nan 0.000 0.427 36 E N 5.598 125.719 120.200 -0.132 0.000 2.218 36 E HA 0.587 4.938 4.350 0.001 0.000 0.263 36 E C -2.015 174.417 176.600 -0.281 0.000 0.879 36 E CA -0.585 55.716 56.400 -0.164 0.000 0.762 36 E CB 1.978 31.611 29.700 -0.112 0.000 1.166 36 E HN 0.398 nan 8.360 nan 0.000 0.415 37 V N 4.458 124.099 119.914 -0.456 0.000 2.577 37 V HA 0.433 4.554 4.120 0.001 0.000 0.303 37 V C -0.717 175.047 176.094 -0.550 0.000 1.042 37 V CA -0.892 60.995 62.300 -0.689 0.000 0.872 37 V CB 1.991 32.928 31.823 -1.476 0.000 0.998 37 V HN 0.710 nan 8.190 nan 0.000 0.423 38 D N 3.389 123.596 120.400 -0.323 0.000 2.575 38 D HA 0.591 5.232 4.640 0.001 0.000 0.236 38 D C -0.853 175.375 176.300 -0.120 0.000 1.075 38 D CA -0.358 53.538 54.000 -0.172 0.000 0.860 38 D CB 2.997 43.733 40.800 -0.106 0.000 1.475 38 D HN 0.300 nan 8.370 nan 0.000 0.474 39 L N 1.720 122.904 121.223 -0.065 0.000 2.309 39 L HA 0.501 4.842 4.340 0.001 0.000 0.282 39 L C -0.316 176.540 176.870 -0.023 0.000 1.036 39 L CA -0.674 54.138 54.840 -0.046 0.000 0.806 39 L CB 1.127 43.153 42.059 -0.056 0.000 1.220 39 L HN 0.126 nan 8.230 nan 0.000 0.429 40 L N 3.374 124.597 121.223 -0.000 0.000 2.342 40 L HA 0.580 4.921 4.340 0.001 0.000 0.271 40 L C -0.456 176.419 176.870 0.008 0.000 1.008 40 L CA -0.759 54.081 54.840 -0.001 0.000 0.818 40 L CB 2.139 44.192 42.059 -0.010 0.000 1.296 40 L HN 0.500 nan 8.230 nan 0.000 0.427 41 K N 2.594 122.960 120.400 -0.057 0.000 2.502 41 K HA 0.287 4.608 4.320 0.001 0.000 0.254 41 K C -0.509 175.980 176.600 -0.185 0.000 0.947 41 K CA -0.520 55.635 56.287 -0.219 0.000 0.834 41 K CB 0.822 33.246 32.500 -0.128 0.000 1.112 41 K HN 0.648 nan 8.250 nan 0.000 0.427 42 N N 3.163 121.727 118.700 -0.227 0.000 2.716 42 N HA -0.228 4.513 4.740 0.001 0.000 0.250 42 N C 0.501 175.966 175.510 -0.075 0.000 1.033 42 N CA 1.498 54.471 53.050 -0.129 0.000 0.727 42 N CB -1.123 37.295 38.487 -0.115 0.000 0.950 42 N HN 1.127 nan 8.380 nan 0.000 0.541 43 G N -1.380 107.383 108.800 -0.062 0.000 2.189 43 G HA2 -0.328 3.633 3.960 0.001 0.000 0.267 43 G HA3 -0.328 3.633 3.960 0.001 0.000 0.267 43 G C -0.191 174.689 174.900 -0.033 0.000 0.975 43 G CA 0.783 45.861 45.100 -0.037 0.000 0.644 43 G HN 0.469 nan 8.290 nan 0.000 0.537 44 E N -0.031 120.145 120.200 -0.039 0.000 2.183 44 E HA 0.411 4.762 4.350 0.001 0.000 0.271 44 E C 0.459 177.044 176.600 -0.025 0.000 0.919 44 E CA -1.034 55.348 56.400 -0.029 0.000 0.781 44 E CB 1.254 30.938 29.700 -0.027 0.000 1.140 44 E HN 0.424 nan 8.360 nan 0.000 0.402 45 R N 3.200 123.687 120.500 -0.022 0.000 2.458 45 R HA 0.093 4.434 4.340 0.001 0.000 0.303 45 R C -0.031 176.261 176.300 -0.013 0.000 1.013 45 R CA -0.079 56.009 56.100 -0.021 0.000 1.026 45 R CB 0.023 30.310 30.300 -0.023 0.000 0.948 45 R HN 0.495 nan 8.270 nan 0.000 0.417 46 I N 5.699 126.263 120.570 -0.010 0.000 2.452 46 I HA -0.077 4.093 4.170 0.001 0.000 0.287 46 I C 1.511 177.623 176.117 -0.007 0.000 1.079 46 I CA -0.230 61.068 61.300 -0.004 0.000 1.387 46 I CB 1.098 39.096 38.000 -0.003 0.000 1.404 46 I HN 0.735 nan 8.210 nan 0.000 0.522 47 E N 5.463 125.660 120.200 -0.005 0.000 1.987 47 E HA -0.216 4.135 4.350 0.001 0.000 0.214 47 E C 0.946 177.542 176.600 -0.007 0.000 1.012 47 E CA 1.225 57.622 56.400 -0.005 0.000 0.881 47 E CB -0.127 29.571 29.700 -0.003 0.000 0.806 47 E HN 0.470 nan 8.360 nan 0.000 0.516 48 K N 1.714 122.107 120.400 -0.012 0.000 2.294 48 K HA 0.146 4.467 4.320 0.001 0.000 0.288 48 K C -1.284 175.291 176.600 -0.042 0.000 1.072 48 K CA 0.058 56.332 56.287 -0.021 0.000 0.960 48 K CB 0.034 32.522 32.500 -0.019 0.000 1.043 48 K HN -0.116 nan 8.250 nan 0.000 0.455 49 V N 4.665 124.552 119.914 -0.044 0.000 2.569 49 V HA 0.211 4.332 4.120 0.001 0.000 0.301 49 V C -0.408 175.604 176.094 -0.137 0.000 1.044 49 V CA -0.955 61.294 62.300 -0.084 0.000 0.874 49 V CB 1.647 33.465 31.823 -0.008 0.000 1.002 49 V HN 0.788 nan 8.190 nan 0.000 0.424 50 E N 2.930 122.879 120.200 -0.418 0.000 2.330 50 E HA 0.779 5.129 4.350 0.001 0.000 0.256 50 E C -0.923 175.244 176.600 -0.721 0.000 1.146 50 E CA -0.688 55.353 56.400 -0.599 0.000 0.945 50 E CB 1.431 30.667 29.700 -0.775 0.000 1.182 50 E HN 0.996 nan 8.360 nan 0.000 0.480 51 H N -3.130 115.604 119.070 -0.560 0.000 3.043 51 H HA 0.242 4.798 4.556 0.001 0.000 0.317 51 H C -0.971 174.320 175.328 -0.063 0.000 1.321 51 H CA -0.911 54.909 56.048 -0.381 0.000 1.243 51 H CB 0.175 29.242 29.762 -1.158 0.000 1.924 51 H HN 0.453 nan 8.280 nan 0.000 0.527 52 S N 0.274 116.043 115.700 0.115 0.000 2.592 52 S HA -0.045 4.425 4.470 0.001 0.000 0.256 52 S C 0.315 174.937 174.600 0.037 0.000 1.369 52 S CA 0.347 58.599 58.200 0.087 0.000 0.984 52 S CB 0.599 63.907 63.200 0.182 0.000 0.919 52 S HN 0.750 nan 8.310 nan 0.000 0.576 53 D N -0.423 119.988 120.400 0.019 0.000 2.123 53 D HA 0.160 4.801 4.640 0.001 0.000 0.200 53 D C 0.286 176.621 176.300 0.060 0.000 0.976 53 D CA 1.052 55.064 54.000 0.020 0.000 0.831 53 D CB -0.310 40.487 40.800 -0.006 0.000 0.974 53 D HN 0.393 nan 8.370 nan 0.000 0.469 54 L N -0.900 120.341 121.223 0.030 0.000 5.529 54 L HA 0.007 4.348 4.340 0.001 0.000 0.231 54 L C -1.759 175.059 176.870 -0.087 0.000 1.099 54 L CA -0.175 54.661 54.840 -0.007 0.000 0.732 54 L CB -0.030 42.018 42.059 -0.018 0.000 1.399 54 L HN 0.007 nan 8.230 nan 0.000 0.190 55 S N 2.328 117.902 115.700 -0.210 0.000 2.661 55 S HA 0.955 5.426 4.470 0.001 0.000 0.268 55 S C -1.172 173.280 174.600 -0.248 0.000 1.162 55 S CA -0.209 57.793 58.200 -0.329 0.000 0.817 55 S CB 1.774 64.600 63.200 -0.622 0.000 1.141 55 S HN 1.466 nan 8.310 nan 0.000 0.477 56 F N -1.108 118.708 119.950 -0.223 0.000 2.685 56 F HA 0.937 5.465 4.527 0.001 0.000 0.315 56 F C -0.401 175.477 175.800 0.129 0.000 1.126 56 F CA -0.866 57.066 58.000 -0.114 0.000 0.950 56 F CB 0.816 39.605 39.000 -0.351 0.000 1.360 56 F HN 0.505 nan 8.300 nan 0.000 0.469 57 S N 0.109 116.037 115.700 0.380 0.000 2.768 57 S HA 0.375 4.845 4.470 0.001 0.000 0.300 57 S C 0.757 175.360 174.600 0.005 0.000 1.122 57 S CA -0.945 57.361 58.200 0.176 0.000 0.995 57 S CB 1.512 64.795 63.200 0.139 0.000 1.195 57 S HN 0.694 nan 8.310 nan 0.000 0.547 58 K N 1.326 121.653 120.400 -0.122 0.000 2.113 58 K HA -0.168 4.153 4.320 0.001 0.000 0.208 58 K C 1.020 177.343 176.600 -0.463 0.000 1.047 58 K CA 1.758 57.869 56.287 -0.294 0.000 0.928 58 K CB -0.332 32.058 32.500 -0.184 0.000 0.716 58 K HN 0.633 nan 8.250 nan 0.000 0.446 59 D N -1.098 119.165 120.400 -0.228 0.000 2.324 59 D HA -0.143 4.498 4.640 0.001 0.000 0.235 59 D C -0.119 176.161 176.300 -0.035 0.000 1.095 59 D CA 0.108 54.023 54.000 -0.142 0.000 0.871 59 D CB -0.502 40.295 40.800 -0.005 0.000 0.906 59 D HN 0.450 nan 8.370 nan 0.000 0.522 60 W N 0.249 121.547 121.300 -0.004 0.000 1.839 60 W HA -0.293 4.368 4.660 0.002 0.000 0.248 60 W C 0.453 176.729 176.519 -0.404 0.000 0.999 60 W CA 0.579 57.762 57.345 -0.269 0.000 0.444 60 W CB -2.445 26.812 29.460 -0.338 0.000 2.008 60 W HN 0.193 nan 8.180 nan 0.000 1.324 61 S N 1.170 116.863 115.700 -0.013 0.000 2.549 61 S HA 0.473 4.944 4.470 0.001 0.000 0.283 61 S C -0.033 174.422 174.600 -0.242 0.000 1.320 61 S CA -0.565 57.570 58.200 -0.109 0.000 1.058 61 S CB 0.567 63.791 63.200 0.039 0.000 0.882 61 S HN 0.066 nan 8.310 nan 0.000 0.498 62 F N 1.888 121.662 119.950 -0.293 0.000 2.399 62 F HA 0.534 5.062 4.527 0.001 0.000 0.313 62 F C 0.348 175.986 175.800 -0.269 0.000 1.202 62 F CA -0.522 57.190 58.000 -0.479 0.000 1.192 62 F CB 0.403 38.810 39.000 -0.987 0.000 1.256 62 F HN 0.780 nan 8.300 nan 0.000 0.558 63 Y N -0.722 119.716 120.300 0.230 0.000 2.474 63 Y HA 0.720 5.271 4.550 0.002 0.000 0.326 63 Y C -2.058 174.055 175.900 0.355 0.000 1.160 63 Y CA -1.716 56.594 58.100 0.350 0.000 1.056 63 Y CB 0.297 38.823 38.460 0.111 0.000 1.330 63 Y HN 0.469 nan 8.280 nan 0.000 0.447 64 L N 3.263 124.796 121.223 0.516 0.000 2.183 64 L HA 0.762 5.102 4.340 0.001 0.000 0.253 64 L C -1.521 175.637 176.870 0.480 0.000 1.048 64 L CA -1.551 53.550 54.840 0.435 0.000 0.890 64 L CB 2.254 44.576 42.059 0.438 0.000 1.476 64 L HN 0.696 nan 8.230 nan 0.000 0.455 65 L N 0.534 122.012 121.223 0.425 0.000 2.568 65 L HA 0.449 4.790 4.340 0.001 0.000 0.262 65 L C -1.577 175.532 176.870 0.399 0.000 0.980 65 L CA 0.005 55.137 54.840 0.488 0.000 0.882 65 L CB 0.831 43.163 42.059 0.454 0.000 1.198 65 L HN 0.200 nan 8.230 nan 0.000 0.425 66 Y N 4.842 125.315 120.300 0.289 0.000 2.319 66 Y HA 0.566 5.117 4.550 0.001 0.000 0.328 66 Y C -0.167 175.862 175.900 0.215 0.000 1.133 66 Y CA 0.254 58.474 58.100 0.200 0.000 1.265 66 Y CB 0.961 39.456 38.460 0.057 0.000 1.218 66 Y HN 0.594 nan 8.280 nan 0.000 0.508 67 Y N -1.409 118.970 120.300 0.131 0.000 2.638 67 Y HA 0.867 5.418 4.550 0.001 0.000 0.335 67 Y C -1.175 174.767 175.900 0.071 0.000 1.155 67 Y CA -1.351 56.794 58.100 0.075 0.000 1.046 67 Y CB 1.547 40.068 38.460 0.102 0.000 1.303 67 Y HN 0.445 nan 8.280 nan 0.000 0.460 68 T N 0.950 115.595 114.554 0.152 0.000 2.885 68 T HA 0.285 4.636 4.350 0.001 0.000 0.322 68 T C -1.643 172.910 174.700 -0.245 0.000 1.387 68 T CA -1.126 60.950 62.100 -0.040 0.000 1.041 68 T CB 1.978 70.759 68.868 -0.145 0.000 1.287 68 T HN 0.680 nan 8.240 nan 0.000 0.491 69 E N 2.080 122.014 120.200 -0.444 0.000 2.259 69 E HA 0.567 4.918 4.350 0.001 0.000 0.281 69 E C -0.769 175.687 176.600 -0.240 0.000 1.037 69 E CA -0.563 55.356 56.400 -0.802 0.000 0.854 69 E CB 0.655 29.990 29.700 -0.608 0.000 1.051 69 E HN 0.497 nan 8.360 nan 0.000 0.409 70 F N -1.214 118.441 119.950 -0.491 0.000 2.686 70 F HA 0.523 5.053 4.527 0.005 0.000 0.311 70 F C -1.261 174.397 175.800 -0.236 0.000 1.128 70 F CA -1.292 56.513 58.000 -0.326 0.000 0.946 70 F CB 1.377 40.111 39.000 -0.444 0.000 1.336 70 F HN 0.064 nan 8.300 nan 0.000 0.457 71 T N 3.178 117.541 114.554 -0.318 0.000 2.912 71 T HA 0.471 4.822 4.350 0.001 0.000 0.326 71 T C -2.835 171.708 174.700 -0.262 0.000 1.080 71 T CA -1.149 60.733 62.100 -0.364 0.000 1.000 71 T CB 1.039 69.826 68.868 -0.134 0.000 1.008 71 T HN 0.359 nan 8.240 nan 0.000 0.473 72 P HA 0.176 nan 4.420 nan 0.000 0.265 72 P C 0.050 177.433 177.300 0.139 0.000 1.187 72 P CA -0.025 63.078 63.100 0.004 0.000 0.766 72 P CB 0.427 32.157 31.700 0.050 0.000 0.820 73 T N -2.260 112.456 114.554 0.269 0.000 2.901 73 T HA 0.294 4.645 4.350 0.001 0.000 0.293 73 T C 0.912 175.721 174.700 0.181 0.000 1.084 73 T CA -0.756 61.450 62.100 0.177 0.000 1.008 73 T CB 1.662 70.621 68.868 0.152 0.000 1.170 73 T HN 0.382 nan 8.240 nan 0.000 0.509 74 E N 0.450 120.718 120.200 0.114 0.000 2.085 74 E HA -0.139 4.212 4.350 0.001 0.000 0.194 74 E C 1.231 177.887 176.600 0.093 0.000 0.994 74 E CA 1.172 57.626 56.400 0.091 0.000 0.801 74 E CB 0.034 29.768 29.700 0.056 0.000 0.743 74 E HN 0.620 nan 8.360 nan 0.000 0.453 75 K N 0.215 120.667 120.400 0.086 0.000 2.358 75 K HA 0.100 4.421 4.320 0.001 0.000 0.200 75 K C -0.427 176.210 176.600 0.061 0.000 1.030 75 K CA -0.243 56.083 56.287 0.064 0.000 1.097 75 K CB 0.667 33.189 32.500 0.038 0.000 0.862 75 K HN -0.037 nan 8.250 nan 0.000 0.534 76 D N 2.944 123.405 120.400 0.103 0.000 2.325 76 D HA 0.067 4.708 4.640 0.001 0.000 0.251 76 D C -0.435 175.863 176.300 -0.002 0.000 1.196 76 D CA 0.316 54.322 54.000 0.009 0.000 0.866 76 D CB 0.753 41.593 40.800 0.067 0.000 1.101 76 D HN 0.073 nan 8.370 nan 0.000 0.476 77 E N 2.093 122.221 120.200 -0.121 0.000 2.227 77 E HA 0.266 4.617 4.350 0.001 0.000 0.282 77 E C -0.687 175.792 176.600 -0.202 0.000 1.015 77 E CA -0.461 55.927 56.400 -0.020 0.000 0.823 77 E CB 1.067 30.767 29.700 -0.000 0.000 1.081 77 E HN 0.352 nan 8.360 nan 0.000 0.396 78 Y N 0.773 121.224 120.300 0.252 0.000 2.446 78 Y HA 0.651 5.202 4.550 0.001 0.000 0.345 78 Y C 0.133 176.118 175.900 0.140 0.000 0.984 78 Y CA -0.717 57.454 58.100 0.117 0.000 1.058 78 Y CB 2.160 40.582 38.460 -0.063 0.000 1.220 78 Y HN 0.584 nan 8.280 nan 0.000 0.455 79 A N 0.850 123.784 122.820 0.190 0.000 2.593 79 A HA 0.743 5.063 4.320 0.001 0.000 0.290 79 A C -1.816 175.805 177.584 0.061 0.000 1.126 79 A CA -0.753 51.365 52.037 0.134 0.000 0.695 79 A CB 1.266 20.320 19.000 0.090 0.000 1.290 79 A HN 0.824 nan 8.150 nan 0.000 0.414 80 c N 0.462 119.089 118.600 0.044 0.000 2.441 80 c HA 0.836 5.407 4.570 0.001 0.000 0.318 80 c C -0.136 173.936 174.090 -0.031 0.000 1.222 80 c CA -0.463 55.860 56.329 -0.009 0.000 1.474 80 c CB 0.635 43.145 42.510 0.001 0.000 2.125 80 c HN 0.903 nan 8.230 nan 0.000 0.479 81 R N 4.302 124.759 120.500 -0.072 0.000 2.445 81 R HA 0.826 5.167 4.340 0.001 0.000 0.308 81 R C -1.645 174.576 176.300 -0.132 0.000 0.961 81 R CA -0.356 55.697 56.100 -0.077 0.000 0.862 81 R CB 1.602 31.862 30.300 -0.066 0.000 1.144 81 R HN 0.657 nan 8.270 nan 0.000 0.447 82 V N 3.939 123.783 119.914 -0.117 0.000 2.789 82 V HA 0.416 4.537 4.120 0.001 0.000 0.311 82 V C -0.910 175.123 176.094 -0.101 0.000 1.073 82 V CA -0.916 61.291 62.300 -0.155 0.000 0.921 82 V CB 2.177 33.897 31.823 -0.173 0.000 1.009 82 V HN 0.741 nan 8.190 nan 0.000 0.426 83 N N 2.506 121.145 118.700 -0.101 0.000 2.352 83 N HA 0.474 5.215 4.740 0.001 0.000 0.291 83 N C -1.500 174.015 175.510 0.008 0.000 1.040 83 N CA -0.388 52.637 53.050 -0.041 0.000 0.864 83 N CB 1.610 40.065 38.487 -0.053 0.000 1.440 83 N HN 0.883 nan 8.380 nan 0.000 0.483 84 H N 1.924 120.959 119.070 -0.058 0.000 2.985 84 H HA 0.250 4.806 4.556 0.001 0.000 0.360 84 H C 0.116 175.452 175.328 0.014 0.000 1.221 84 H CA -0.456 55.582 56.048 -0.017 0.000 1.121 84 H CB 1.946 31.703 29.762 -0.008 0.000 1.854 84 H HN 0.236 nan 8.280 nan 0.000 0.551 85 V N 2.793 122.604 119.914 -0.172 0.000 2.720 85 V HA -0.204 3.917 4.120 0.001 0.000 0.256 85 V C 2.083 178.281 176.094 0.172 0.000 1.082 85 V CA 2.960 65.260 62.300 -0.001 0.000 1.101 85 V CB -0.715 31.067 31.823 -0.068 0.000 0.693 85 V HN 0.922 nan 8.190 nan 0.000 0.479 86 T N -1.515 113.290 114.554 0.420 0.000 2.951 86 T HA 0.040 4.391 4.350 0.001 0.000 0.268 86 T C 0.771 175.549 174.700 0.129 0.000 1.073 86 T CA 0.504 62.747 62.100 0.239 0.000 1.134 86 T CB -0.493 68.483 68.868 0.180 0.000 0.884 86 T HN 0.399 nan 8.240 nan 0.000 0.479 87 L N 3.035 124.333 121.223 0.125 0.000 2.281 87 L HA 0.332 4.673 4.340 0.001 0.000 0.285 87 L C 1.755 178.652 176.870 0.044 0.000 1.074 87 L CA -0.546 54.333 54.840 0.064 0.000 0.817 87 L CB 1.178 43.266 42.059 0.049 0.000 1.168 87 L HN 0.255 nan 8.230 nan 0.000 0.434 88 S N 1.633 117.352 115.700 0.032 0.000 2.447 88 S HA -0.104 4.367 4.470 0.001 0.000 0.233 88 S C 0.564 175.172 174.600 0.013 0.000 1.006 88 S CA 0.524 58.737 58.200 0.021 0.000 0.957 88 S CB 0.081 63.292 63.200 0.018 0.000 0.773 88 S HN 0.764 nan 8.310 nan 0.000 0.507 89 Q N 0.531 120.337 119.800 0.011 0.000 2.435 89 Q HA 0.416 4.757 4.340 0.001 0.000 0.282 89 Q C -3.315 172.684 176.000 -0.001 0.000 1.020 89 Q CA -2.293 53.512 55.803 0.003 0.000 0.820 89 Q CB 1.813 30.552 28.738 0.002 0.000 1.436 89 Q HN 0.033 nan 8.270 nan 0.000 0.395 90 P HA 0.018 nan 4.420 nan 0.000 0.263 90 P C -1.359 175.931 177.300 -0.017 0.000 1.195 90 P CA 0.360 63.448 63.100 -0.020 0.000 0.762 90 P CB 0.297 31.981 31.700 -0.028 0.000 0.799 91 K N 4.594 124.982 120.400 -0.021 0.000 2.262 91 K HA 0.336 4.657 4.320 0.001 0.000 0.282 91 K C -0.434 176.155 176.600 -0.018 0.000 1.066 91 K CA -0.383 55.895 56.287 -0.015 0.000 0.901 91 K CB 0.128 32.620 32.500 -0.014 0.000 1.089 91 K HN 0.414 nan 8.250 nan 0.000 0.476 92 I N 4.223 124.789 120.570 -0.006 0.000 2.428 92 I HA 0.275 4.445 4.170 0.001 0.000 0.296 92 I C -0.592 175.537 176.117 0.020 0.000 0.985 92 I CA -1.179 60.121 61.300 0.001 0.000 1.260 92 I CB 1.894 39.897 38.000 0.004 0.000 1.389 92 I HN 0.254 nan 8.210 nan 0.000 0.484 93 V N 5.855 125.791 119.914 0.037 0.000 2.482 93 V HA 0.260 4.381 4.120 0.001 0.000 0.295 93 V C -0.148 176.009 176.094 0.105 0.000 1.026 93 V CA -1.033 61.306 62.300 0.066 0.000 0.856 93 V CB 1.657 33.525 31.823 0.074 0.000 1.001 93 V HN 0.656 nan 8.190 nan 0.000 0.424 94 K N 2.978 123.443 120.400 0.109 0.000 2.326 94 K HA 0.137 4.457 4.320 0.001 0.000 0.275 94 K C -0.475 176.269 176.600 0.239 0.000 1.018 94 K CA -0.356 56.023 56.287 0.154 0.000 0.962 94 K CB 1.083 33.645 32.500 0.103 0.000 0.953 94 K HN 0.686 nan 8.250 nan 0.000 0.475 95 W N 4.922 126.283 121.300 0.103 0.000 2.546 95 W HA 0.027 4.686 4.660 -0.001 0.000 0.323 95 W C -0.450 176.146 176.519 0.129 0.000 1.272 95 W CA -0.534 56.887 57.345 0.128 0.000 1.404 95 W CB 0.068 29.622 29.460 0.156 0.000 1.411 95 W HN 0.437 nan 8.180 nan 0.000 0.480 96 D N 6.381 126.686 120.400 -0.159 0.000 2.524 96 D HA 0.051 4.692 4.640 0.001 0.000 0.222 96 D C 1.723 177.702 176.300 -0.535 0.000 1.142 96 D CA -0.226 53.585 54.000 -0.315 0.000 0.973 96 D CB 0.381 41.119 40.800 -0.104 0.000 1.025 96 D HN 0.664 nan 8.370 nan 0.000 0.519 97 R N 1.782 121.625 120.500 -1.096 0.000 2.096 97 R HA -0.142 4.199 4.340 0.001 0.000 0.240 97 R C 0.290 176.414 176.300 -0.294 0.000 1.139 97 R CA 1.024 56.623 56.100 -0.835 0.000 0.952 97 R CB -0.437 29.202 30.300 -1.102 0.000 0.854 97 R HN 0.181 nan 8.270 nan 0.000 0.436 98 D N 1.063 121.311 120.400 -0.253 0.000 2.396 98 D HA 0.005 4.646 4.640 0.001 0.000 0.255 98 D C 0.549 176.801 176.300 -0.081 0.000 1.224 98 D CA 0.445 54.372 54.000 -0.122 0.000 0.894 98 D CB -0.061 40.676 40.800 -0.104 0.000 0.939 98 D HN 0.353 nan 8.370 nan 0.000 0.506 99 M N 0.000 119.554 119.600 -0.076 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 99 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411