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 1t1w_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 0.000 176.130 176.117 0.022 0.000 1.063 1 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 1 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 2 Q N 1.342 121.188 119.800 0.076 0.000 2.377 2 Q HA 0.810 5.150 4.340 0.000 0.000 0.271 2 Q C -1.236 174.873 176.000 0.183 0.000 1.077 2 Q CA -1.000 54.908 55.803 0.174 0.000 0.820 2 Q CB 3.165 31.992 28.738 0.148 0.000 1.347 2 Q HN 0.571 nan 8.270 nan 0.000 0.444 3 R N 0.591 121.261 120.500 0.282 0.000 2.538 3 R HA 0.354 4.694 4.340 0.000 0.000 0.292 3 R C -0.873 175.567 176.300 0.233 0.000 1.008 3 R CA -0.540 55.694 56.100 0.223 0.000 0.896 3 R CB 2.355 32.777 30.300 0.203 0.000 1.187 3 R HN 0.478 nan 8.270 nan 0.000 0.440 4 T N 4.014 118.660 114.554 0.154 0.000 2.907 4 T HA 0.273 4.623 4.350 0.000 0.000 0.298 4 T C -2.098 172.627 174.700 0.042 0.000 1.017 4 T CA -1.520 60.635 62.100 0.091 0.000 1.118 4 T CB 0.683 69.602 68.868 0.085 0.000 0.948 4 T HN 0.320 nan 8.240 nan 0.000 0.531 5 P HA 0.270 nan 4.420 nan 0.000 0.275 5 P C -0.864 176.429 177.300 -0.011 0.000 1.227 5 P CA -0.446 62.630 63.100 -0.041 0.000 0.781 5 P CB 0.765 32.252 31.700 -0.354 0.000 0.906 6 K N 2.527 122.950 120.400 0.038 0.000 2.144 6 K HA 0.517 4.837 4.320 0.000 0.000 0.270 6 K C -0.008 176.601 176.600 0.015 0.000 1.005 6 K CA -0.653 55.654 56.287 0.034 0.000 0.932 6 K CB 0.738 33.270 32.500 0.053 0.000 1.021 6 K HN 0.405 nan 8.250 nan 0.000 0.462 7 I N 2.322 122.915 120.570 0.038 0.000 2.545 7 I HA 0.283 4.453 4.170 0.000 0.000 0.292 7 I C -0.573 175.626 176.117 0.137 0.000 1.040 7 I CA -0.577 60.760 61.300 0.061 0.000 1.068 7 I CB 1.713 39.731 38.000 0.030 0.000 1.251 7 I HN 0.596 nan 8.210 nan 0.000 0.424 8 Q N 4.334 124.274 119.800 0.233 0.000 2.285 8 Q HA 0.608 4.948 4.340 0.000 0.000 0.269 8 Q C -1.423 174.847 176.000 0.450 0.000 1.030 8 Q CA -0.648 55.354 55.803 0.332 0.000 0.788 8 Q CB 3.572 32.524 28.738 0.357 0.000 1.266 8 Q HN 0.414 nan 8.270 nan 0.000 0.438 9 V N 3.816 123.980 119.914 0.417 0.000 2.448 9 V HA 0.652 4.772 4.120 0.000 0.000 0.295 9 V C -1.051 175.375 176.094 0.552 0.000 1.025 9 V CA -0.658 61.845 62.300 0.338 0.000 0.859 9 V CB 0.539 32.516 31.823 0.257 0.000 0.988 9 V HN 0.750 nan 8.190 nan 0.000 0.431 10 Y N 1.514 121.934 120.300 0.199 0.000 2.741 10 Y HA 0.742 5.292 4.550 0.000 0.000 0.339 10 Y C -0.376 175.570 175.900 0.078 0.000 1.226 10 Y CA -1.339 56.935 58.100 0.290 0.000 1.072 10 Y CB 0.886 39.479 38.460 0.222 0.000 1.331 10 Y HN 0.559 nan 8.280 nan 0.000 0.453 11 S N 0.919 116.792 115.700 0.289 0.000 2.578 11 S HA 0.441 4.911 4.470 0.000 0.000 0.283 11 S C 0.788 175.500 174.600 0.187 0.000 1.195 11 S CA -0.522 57.762 58.200 0.141 0.000 1.050 11 S CB 2.146 65.555 63.200 0.347 0.000 1.012 11 S HN 1.022 nan 8.310 nan 0.000 0.511 12 R N 0.764 121.301 120.500 0.063 0.000 2.081 12 R HA -0.073 4.267 4.340 0.000 0.000 0.235 12 R C -0.178 175.956 176.300 -0.277 0.000 1.131 12 R CA 1.420 57.428 56.100 -0.153 0.000 0.960 12 R CB -0.241 29.843 30.300 -0.361 0.000 0.856 12 R HN 0.862 nan 8.270 nan 0.000 0.436 13 H N -1.121 118.065 119.070 0.193 0.000 2.670 13 H HA 0.377 4.933 4.556 0.000 0.000 0.361 13 H C -2.407 173.026 175.328 0.175 0.000 1.169 13 H CA -2.577 53.562 56.048 0.152 0.000 1.198 13 H CB 1.135 30.969 29.762 0.121 0.000 1.700 13 H HN -0.018 nan 8.280 nan 0.000 0.542 14 P HA 0.010 nan 4.420 nan 0.000 0.261 14 P C -0.682 176.752 177.300 0.222 0.000 1.183 14 P CA 0.234 63.462 63.100 0.212 0.000 0.761 14 P CB 0.208 31.996 31.700 0.147 0.000 0.785 15 A N 4.268 127.253 122.820 0.275 0.000 2.540 15 A HA 0.179 4.499 4.320 0.000 0.000 0.239 15 A C 0.299 177.981 177.584 0.163 0.000 1.061 15 A CA 0.483 52.696 52.037 0.293 0.000 0.758 15 A CB -0.097 19.188 19.000 0.474 0.000 0.991 15 A HN 0.457 nan 8.150 nan 0.000 0.502 16 E N 2.472 122.736 120.200 0.107 0.000 2.294 16 E HA 0.149 4.499 4.350 0.000 0.000 0.272 16 E C -1.223 175.393 176.600 0.026 0.000 0.896 16 E CA -0.816 55.617 56.400 0.056 0.000 0.802 16 E CB 1.066 30.784 29.700 0.031 0.000 1.267 16 E HN 0.704 nan 8.360 nan 0.000 0.406 17 N N 0.669 119.394 118.700 0.041 0.000 2.356 17 N HA 0.061 4.801 4.740 0.000 0.000 0.252 17 N C 1.301 176.809 175.510 -0.005 0.000 1.241 17 N CA 1.667 54.735 53.050 0.030 0.000 0.861 17 N CB 0.721 39.236 38.487 0.045 0.000 1.075 17 N HN 0.876 nan 8.380 nan 0.000 0.461 18 G N 1.022 109.807 108.800 -0.025 0.000 2.234 18 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 18 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 18 G C -0.194 174.666 174.900 -0.068 0.000 0.987 18 G CA 0.226 45.303 45.100 -0.038 0.000 0.625 18 G HN 0.521 nan 8.290 nan 0.000 0.532 19 K N 1.351 121.700 120.400 -0.086 0.000 2.253 19 K HA 0.522 4.842 4.320 0.000 0.000 0.277 19 K C 0.368 176.862 176.600 -0.177 0.000 1.053 19 K CA -0.263 55.962 56.287 -0.103 0.000 0.892 19 K CB 1.679 34.137 32.500 -0.070 0.000 1.102 19 K HN 0.207 nan 8.250 nan 0.000 0.469 20 S N 3.125 118.720 115.700 -0.176 0.000 2.573 20 S HA -0.025 4.445 4.470 0.000 0.000 0.297 20 S C 0.160 174.613 174.600 -0.245 0.000 1.280 20 S CA 0.298 58.353 58.200 -0.242 0.000 1.061 20 S CB 0.005 63.095 63.200 -0.182 0.000 0.812 20 S HN 0.680 nan 8.310 nan 0.000 0.500 21 N N 1.669 120.144 118.700 -0.374 0.000 3.439 21 N HA 0.513 5.253 4.740 0.000 0.000 0.313 21 N C -2.048 173.343 175.510 -0.198 0.000 1.598 21 N CA -0.521 52.445 53.050 -0.141 0.000 0.830 21 N CB 0.835 39.181 38.487 -0.235 0.000 1.849 21 N HN 0.509 nan 8.380 nan 0.000 0.598 22 F N 0.987 121.089 119.950 0.253 0.000 2.547 22 F HA 0.477 5.004 4.527 0.000 0.000 0.316 22 F C -0.194 175.653 175.800 0.078 0.000 1.121 22 F CA -0.716 57.412 58.000 0.212 0.000 0.911 22 F CB 1.607 40.647 39.000 0.066 0.000 1.179 22 F HN 0.193 nan 8.300 nan 0.000 0.443 23 L N 5.128 126.260 121.223 -0.153 0.000 2.264 23 L HA 0.544 4.884 4.340 0.000 0.000 0.289 23 L C -0.870 175.770 176.870 -0.383 0.000 1.044 23 L CA -0.162 54.239 54.840 -0.731 0.000 0.807 23 L CB 0.246 41.390 42.059 -1.525 0.000 1.192 23 L HN 0.464 nan 8.230 nan 0.000 0.425 24 N N 3.660 122.077 118.700 -0.472 0.000 2.370 24 N HA 0.456 5.196 4.740 0.000 0.000 0.303 24 N C -1.434 173.865 175.510 -0.352 0.000 1.103 24 N CA -0.365 52.436 53.050 -0.415 0.000 0.848 24 N CB 1.969 39.991 38.487 -0.775 0.000 1.235 24 N HN 0.613 nan 8.380 nan 0.000 0.496 25 c N 2.875 121.445 118.600 -0.050 0.000 2.383 25 c HA 0.406 4.976 4.570 0.000 0.000 0.330 25 c C -1.180 173.085 174.090 0.292 0.000 1.168 25 c CA -0.742 55.641 56.329 0.090 0.000 1.374 25 c CB -1.209 41.327 42.510 0.042 0.000 2.014 25 c HN 0.676 nan 8.230 nan 0.000 0.439 26 Y N 6.720 127.164 120.300 0.241 0.000 2.353 26 Y HA 0.583 5.133 4.550 0.000 0.000 0.340 26 Y C -0.075 175.980 175.900 0.258 0.000 0.972 26 Y CA -0.623 57.663 58.100 0.309 0.000 1.157 26 Y CB 1.234 39.932 38.460 0.397 0.000 1.157 26 Y HN 0.667 nan 8.280 nan 0.000 0.495 27 V N 3.722 123.608 119.914 -0.047 0.000 2.459 27 V HA 0.939 5.059 4.120 0.000 0.000 0.295 27 V C -0.484 175.589 176.094 -0.034 0.000 1.029 27 V CA -0.262 61.986 62.300 -0.088 0.000 0.874 27 V CB 0.818 32.550 31.823 -0.151 0.000 0.985 27 V HN 0.831 nan 8.190 nan 0.000 0.438 28 S N 1.812 117.532 115.700 0.034 0.000 2.671 28 S HA 0.842 5.312 4.470 0.000 0.000 0.277 28 S C 0.610 175.363 174.600 0.256 0.000 1.165 28 S CA -0.105 58.175 58.200 0.133 0.000 0.822 28 S CB 1.168 64.245 63.200 -0.204 0.000 1.150 28 S HN 2.617 nan 8.310 nan 0.000 0.479 29 G N 0.434 109.325 108.800 0.151 0.000 2.198 29 G HA2 -0.179 3.781 3.960 0.000 0.000 0.260 29 G HA3 -0.179 3.781 3.960 0.000 0.000 0.260 29 G C -0.279 174.727 174.900 0.178 0.000 1.025 29 G CA 0.755 45.927 45.100 0.120 0.000 0.769 29 G HN 1.608 nan 8.290 nan 0.000 0.507 30 F N -1.555 118.445 119.950 0.083 0.000 2.541 30 F HA 0.934 5.461 4.527 0.000 0.000 0.331 30 F C 0.009 175.978 175.800 0.282 0.000 1.057 30 F CA -2.207 55.826 58.000 0.056 0.000 0.975 30 F CB 1.572 40.434 39.000 -0.229 0.000 1.246 30 F HN 0.207 nan 8.300 nan 0.000 0.484 31 H N 0.733 120.057 119.070 0.424 0.000 3.151 31 H HA 0.292 4.848 4.556 0.000 0.000 0.333 31 H C -3.109 172.511 175.328 0.487 0.000 1.093 31 H CA -1.355 54.954 56.048 0.434 0.000 1.342 31 H CB 2.990 32.862 29.762 0.183 0.000 1.983 31 H HN 0.501 nan 8.280 nan 0.000 0.503 32 P HA 0.022 nan 4.420 nan 0.000 0.275 32 P C 0.708 178.155 177.300 0.246 0.000 1.270 32 P CA -0.025 63.209 63.100 0.222 0.000 0.791 32 P CB 0.880 32.673 31.700 0.156 0.000 1.089 33 S N -2.027 113.562 115.700 -0.185 0.000 2.428 33 S HA -0.057 4.413 4.470 0.000 0.000 0.230 33 S C 0.562 175.173 174.600 0.017 0.000 1.014 33 S CA 0.421 58.363 58.200 -0.430 0.000 0.957 33 S CB -0.909 61.490 63.200 -1.335 0.000 0.784 33 S HN 0.369 nan 8.310 nan 0.000 0.499 34 D N 2.168 122.572 120.400 0.006 0.000 2.450 34 D HA 0.325 4.965 4.640 0.000 0.000 0.247 34 D C -0.246 176.111 176.300 0.095 0.000 1.162 34 D CA 0.529 54.538 54.000 0.015 0.000 0.879 34 D CB 0.649 41.433 40.800 -0.027 0.000 1.163 34 D HN 0.215 nan 8.370 nan 0.000 0.472 35 I N 1.279 121.868 120.570 0.032 0.000 2.908 35 I HA 0.166 4.336 4.170 0.000 0.000 0.300 35 I C -1.315 174.747 176.117 -0.093 0.000 1.385 35 I CA -0.635 60.650 61.300 -0.025 0.000 1.004 35 I CB 2.501 40.359 38.000 -0.236 0.000 1.309 35 I HN 0.297 nan 8.210 nan 0.000 0.449 36 E N 5.463 125.585 120.200 -0.129 0.000 2.155 36 E HA 0.622 4.972 4.350 0.000 0.000 0.264 36 E C -1.870 174.574 176.600 -0.260 0.000 0.886 36 E CA -0.502 55.810 56.400 -0.146 0.000 0.752 36 E CB 1.622 31.266 29.700 -0.094 0.000 1.133 36 E HN 0.378 nan 8.360 nan 0.000 0.414 37 V N 4.897 124.567 119.914 -0.407 0.000 2.531 37 V HA 0.407 4.527 4.120 0.000 0.000 0.301 37 V C -0.571 175.258 176.094 -0.442 0.000 1.034 37 V CA -0.848 61.079 62.300 -0.621 0.000 0.865 37 V CB 1.861 32.834 31.823 -1.417 0.000 0.995 37 V HN 0.711 nan 8.190 nan 0.000 0.424 38 D N 3.853 124.096 120.400 -0.262 0.000 2.738 38 D HA 0.566 5.206 4.640 0.000 0.000 0.237 38 D C -0.855 175.386 176.300 -0.098 0.000 1.123 38 D CA -0.357 53.563 54.000 -0.132 0.000 0.856 38 D CB 3.043 43.795 40.800 -0.080 0.000 1.552 38 D HN 0.307 nan 8.370 nan 0.000 0.480 39 L N 1.961 123.153 121.223 -0.052 0.000 2.307 39 L HA 0.490 4.830 4.340 0.000 0.000 0.282 39 L C -0.247 176.621 176.870 -0.003 0.000 1.051 39 L CA -0.633 54.185 54.840 -0.036 0.000 0.804 39 L CB 1.102 43.131 42.059 -0.050 0.000 1.197 39 L HN 0.127 nan 8.230 nan 0.000 0.431 40 L N 3.511 124.746 121.223 0.021 0.000 2.342 40 L HA 0.557 4.897 4.340 0.000 0.000 0.271 40 L C -0.346 176.543 176.870 0.032 0.000 1.008 40 L CA -0.728 54.123 54.840 0.019 0.000 0.818 40 L CB 2.084 44.142 42.059 -0.001 0.000 1.296 40 L HN 0.511 nan 8.230 nan 0.000 0.427 41 K N 3.027 123.406 120.400 -0.034 0.000 2.507 41 K HA 0.269 4.589 4.320 0.000 0.000 0.253 41 K C -0.555 175.934 176.600 -0.184 0.000 0.969 41 K CA -0.448 55.715 56.287 -0.206 0.000 0.908 41 K CB 0.574 33.034 32.500 -0.066 0.000 1.127 41 K HN 0.648 nan 8.250 nan 0.000 0.437 42 N N 3.237 121.800 118.700 -0.229 0.000 2.738 42 N HA -0.205 4.535 4.740 0.000 0.000 0.249 42 N C 0.509 175.976 175.510 -0.071 0.000 1.047 42 N CA 1.459 54.431 53.050 -0.130 0.000 0.707 42 N CB -1.232 37.188 38.487 -0.112 0.000 0.937 42 N HN 1.117 nan 8.380 nan 0.000 0.545 43 G N -0.623 108.143 108.800 -0.056 0.000 2.184 43 G HA2 -0.355 3.605 3.960 0.000 0.000 0.264 43 G HA3 -0.355 3.605 3.960 0.000 0.000 0.264 43 G C -0.158 174.726 174.900 -0.027 0.000 0.975 43 G CA 0.833 45.915 45.100 -0.031 0.000 0.642 43 G HN 0.694 nan 8.290 nan 0.000 0.536 44 E N 0.183 120.364 120.200 -0.031 0.000 2.183 44 E HA 0.547 4.897 4.350 0.000 0.000 0.271 44 E C 0.639 177.232 176.600 -0.011 0.000 0.919 44 E CA -1.111 55.277 56.400 -0.020 0.000 0.781 44 E CB 0.745 30.435 29.700 -0.018 0.000 1.140 44 E HN 0.355 nan 8.360 nan 0.000 0.402 45 R N 4.395 124.890 120.500 -0.009 0.000 2.585 45 R HA 0.082 4.422 4.340 0.000 0.000 0.275 45 R C -0.474 175.829 176.300 0.005 0.000 1.018 45 R CA 0.107 56.204 56.100 -0.005 0.000 1.072 45 R CB 0.323 30.618 30.300 -0.009 0.000 0.953 45 R HN 0.516 nan 8.270 nan 0.000 0.419 46 I N 4.356 124.933 120.570 0.011 0.000 2.353 46 I HA 0.055 4.225 4.170 0.000 0.000 0.293 46 I C 1.084 177.207 176.117 0.009 0.000 0.992 46 I CA -0.506 60.805 61.300 0.018 0.000 1.268 46 I CB 1.835 39.851 38.000 0.027 0.000 1.387 46 I HN 0.717 nan 8.210 nan 0.000 0.478 47 E N 4.210 124.414 120.200 0.008 0.000 2.051 47 E HA -0.035 4.316 4.350 0.000 0.000 0.189 47 E C 0.448 177.046 176.600 -0.004 0.000 0.979 47 E CA 0.977 57.379 56.400 0.004 0.000 0.803 47 E CB 0.060 29.762 29.700 0.003 0.000 0.761 47 E HN 0.373 nan 8.360 nan 0.000 0.451 48 K N 1.992 122.388 120.400 -0.008 0.000 2.686 48 K HA 0.164 4.484 4.320 0.000 0.000 0.244 48 K C -0.404 176.167 176.600 -0.049 0.000 1.262 48 K CA -0.023 56.250 56.287 -0.023 0.000 1.199 48 K CB -0.361 32.130 32.500 -0.014 0.000 1.428 48 K HN -0.096 nan 8.250 nan 0.000 0.247 49 V N 1.351 121.232 119.914 -0.056 0.000 2.495 49 V HA 0.279 4.399 4.120 0.000 0.000 0.298 49 V C 0.237 176.225 176.094 -0.177 0.000 1.031 49 V CA -0.811 61.433 62.300 -0.093 0.000 0.871 49 V CB 2.064 33.891 31.823 0.007 0.000 0.988 49 V HN 0.421 nan 8.190 nan 0.000 0.432 50 E N 2.487 122.419 120.200 -0.447 0.000 2.299 50 E HA 0.762 5.112 4.350 0.000 0.000 0.260 50 E C -1.450 174.710 176.600 -0.733 0.000 0.944 50 E CA -0.872 55.159 56.400 -0.614 0.000 0.815 50 E CB 2.485 31.755 29.700 -0.718 0.000 1.252 50 E HN 0.981 nan 8.360 nan 0.000 0.418 51 H N -2.428 116.335 119.070 -0.512 0.000 3.012 51 H HA 0.418 4.974 4.556 0.000 0.000 0.367 51 H C -0.815 174.460 175.328 -0.089 0.000 1.211 51 H CA -1.045 54.736 56.048 -0.444 0.000 1.139 51 H CB 0.781 29.880 29.762 -1.104 0.000 1.838 51 H HN 0.434 nan 8.280 nan 0.000 0.550 52 S N 0.816 116.637 115.700 0.201 0.000 2.596 52 S HA 0.111 4.581 4.470 0.000 0.000 0.260 52 S C -0.251 174.457 174.600 0.179 0.000 1.336 52 S CA -0.668 57.637 58.200 0.175 0.000 0.993 52 S CB 0.392 63.711 63.200 0.198 0.000 0.923 52 S HN 0.683 nan 8.310 nan 0.000 0.567 53 D N 0.903 121.363 120.400 0.100 0.000 2.350 53 D HA 0.174 4.814 4.640 0.000 0.000 0.249 53 D C 0.117 176.440 176.300 0.038 0.000 1.119 53 D CA -0.330 53.715 54.000 0.075 0.000 0.886 53 D CB 0.639 41.459 40.800 0.032 0.000 1.195 53 D HN 0.494 nan 8.370 nan 0.000 0.437 54 L N 2.343 123.581 121.223 0.026 0.000 2.667 54 L HA -0.017 4.323 4.340 0.000 0.000 0.278 54 L C 0.198 177.033 176.870 -0.059 0.000 1.217 54 L CA 1.103 55.928 54.840 -0.026 0.000 0.935 54 L CB 0.057 42.084 42.059 -0.055 0.000 1.193 54 L HN 0.273 nan 8.230 nan 0.000 0.493 55 S N 3.800 119.369 115.700 -0.219 0.000 2.720 55 S HA 0.901 5.371 4.470 0.000 0.000 0.287 55 S C -1.116 173.236 174.600 -0.412 0.000 1.168 55 S CA -0.425 57.532 58.200 -0.405 0.000 0.832 55 S CB 0.955 63.823 63.200 -0.555 0.000 1.166 55 S HN 0.563 nan 8.310 nan 0.000 0.493 56 F N -0.767 119.028 119.950 -0.259 0.000 2.662 56 F HA 0.827 5.354 4.527 0.000 0.000 0.312 56 F C -0.287 175.584 175.800 0.118 0.000 1.113 56 F CA -0.948 56.975 58.000 -0.128 0.000 0.951 56 F CB 0.777 39.617 39.000 -0.266 0.000 1.344 56 F HN 0.393 nan 8.300 nan 0.000 0.462 57 S N 0.400 116.338 115.700 0.397 0.000 2.713 57 S HA 0.257 4.727 4.470 0.000 0.000 0.277 57 S C 0.959 175.581 174.600 0.036 0.000 1.168 57 S CA -0.522 57.799 58.200 0.203 0.000 0.994 57 S CB 1.344 64.619 63.200 0.125 0.000 1.054 57 S HN 0.768 nan 8.310 nan 0.000 0.555 58 K N 1.876 122.219 120.400 -0.094 0.000 2.113 58 K HA -0.167 4.153 4.320 0.000 0.000 0.208 58 K C 1.121 177.442 176.600 -0.465 0.000 1.047 58 K CA 2.011 58.135 56.287 -0.270 0.000 0.928 58 K CB -0.447 31.949 32.500 -0.174 0.000 0.716 58 K HN 0.674 nan 8.250 nan 0.000 0.446 59 D N -1.987 118.260 120.400 -0.255 0.000 2.336 59 D HA -0.126 4.514 4.640 0.000 0.000 0.229 59 D C -0.039 176.220 176.300 -0.068 0.000 1.061 59 D CA 0.230 54.124 54.000 -0.177 0.000 0.875 59 D CB -0.510 40.266 40.800 -0.040 0.000 0.904 59 D HN 0.505 nan 8.370 nan 0.000 0.525 60 W N 0.224 121.456 121.300 -0.114 0.000 1.628 60 W HA -0.290 4.370 4.660 0.000 0.000 0.245 60 W C 0.476 176.732 176.519 -0.437 0.000 0.995 60 W CA 0.504 57.633 57.345 -0.361 0.000 0.424 60 W CB -2.446 26.766 29.460 -0.414 0.000 2.004 60 W HN 0.185 nan 8.180 nan 0.000 1.271 61 S N 0.890 116.558 115.700 -0.054 0.000 2.576 61 S HA 0.521 4.992 4.470 0.000 0.000 0.276 61 S C -0.125 174.309 174.600 -0.276 0.000 1.339 61 S CA -0.552 57.566 58.200 -0.137 0.000 1.039 61 S CB 0.753 63.951 63.200 -0.003 0.000 0.902 61 S HN 0.064 nan 8.310 nan 0.000 0.516 62 F N 1.477 121.228 119.950 -0.331 0.000 2.378 62 F HA 0.563 5.090 4.527 0.000 0.000 0.319 62 F C 0.292 175.789 175.800 -0.505 0.000 1.155 62 F CA -0.668 57.000 58.000 -0.553 0.000 1.157 62 F CB 0.633 39.022 39.000 -1.018 0.000 1.252 62 F HN 0.764 nan 8.300 nan 0.000 0.550 63 Y N -0.677 119.629 120.300 0.009 0.000 2.519 63 Y HA 0.806 5.356 4.550 0.000 0.000 0.336 63 Y C -2.091 173.976 175.900 0.279 0.000 1.089 63 Y CA -1.667 56.510 58.100 0.129 0.000 1.025 63 Y CB 1.126 39.643 38.460 0.096 0.000 1.318 63 Y HN 0.466 nan 8.280 nan 0.000 0.452 64 L N 4.054 125.580 121.223 0.504 0.000 2.472 64 L HA 0.531 4.871 4.340 0.000 0.000 0.260 64 L C -1.675 175.525 176.870 0.550 0.000 0.963 64 L CA -1.062 54.050 54.840 0.452 0.000 0.829 64 L CB 2.602 44.902 42.059 0.403 0.000 1.348 64 L HN 0.754 nan 8.230 nan 0.000 0.408 65 L N 2.364 123.882 121.223 0.492 0.000 2.305 65 L HA 0.549 4.889 4.340 0.000 0.000 0.284 65 L C -1.414 175.694 176.870 0.397 0.000 1.013 65 L CA 0.057 55.205 54.840 0.513 0.000 0.819 65 L CB 0.830 43.127 42.059 0.397 0.000 1.227 65 L HN 0.269 nan 8.230 nan 0.000 0.417 66 Y N 5.499 125.979 120.300 0.299 0.000 2.342 66 Y HA 0.623 5.173 4.550 0.000 0.000 0.334 66 Y C -0.604 175.414 175.900 0.197 0.000 1.067 66 Y CA -0.211 58.002 58.100 0.189 0.000 1.128 66 Y CB 1.401 39.902 38.460 0.069 0.000 1.200 66 Y HN 0.591 nan 8.280 nan 0.000 0.464 67 Y N -0.846 119.516 120.300 0.105 0.000 2.571 67 Y HA 0.770 5.320 4.550 0.000 0.000 0.341 67 Y C -0.935 174.993 175.900 0.048 0.000 1.076 67 Y CA -1.385 56.736 58.100 0.035 0.000 1.029 67 Y CB 1.726 40.206 38.460 0.034 0.000 1.308 67 Y HN 0.500 nan 8.280 nan 0.000 0.461 68 T N 0.977 115.599 114.554 0.113 0.000 2.923 68 T HA 0.309 4.659 4.350 0.000 0.000 0.311 68 T C -1.702 173.034 174.700 0.060 0.000 1.183 68 T CA -0.631 61.490 62.100 0.035 0.000 1.020 68 T CB 1.632 70.459 68.868 -0.068 0.000 1.165 68 T HN 0.871 nan 8.240 nan 0.000 0.482 69 E N 2.953 123.147 120.200 -0.010 0.000 2.259 69 E HA 0.538 4.888 4.350 0.000 0.000 0.281 69 E C -0.818 175.745 176.600 -0.061 0.000 1.037 69 E CA -0.498 55.745 56.400 -0.260 0.000 0.854 69 E CB 0.337 29.843 29.700 -0.323 0.000 1.051 69 E HN 0.438 nan 8.360 nan 0.000 0.409 70 F N 0.762 120.479 119.950 -0.387 0.000 2.685 70 F HA 0.599 5.126 4.527 0.000 0.000 0.315 70 F C -1.348 174.299 175.800 -0.255 0.000 1.126 70 F CA -1.270 56.549 58.000 -0.303 0.000 0.950 70 F CB 1.418 40.148 39.000 -0.449 0.000 1.360 70 F HN 0.090 nan 8.300 nan 0.000 0.469 71 T N 3.758 118.031 114.554 -0.468 0.000 2.892 71 T HA 0.428 4.778 4.350 0.000 0.000 0.311 71 T C -2.858 171.627 174.700 -0.358 0.000 1.033 71 T CA -1.065 60.741 62.100 -0.491 0.000 0.991 71 T CB 1.238 69.987 68.868 -0.198 0.000 0.981 71 T HN 0.488 nan 8.240 nan 0.000 0.457 72 P HA 0.243 nan 4.420 nan 0.000 0.269 72 P C -0.232 177.145 177.300 0.128 0.000 1.209 72 P CA -0.123 62.985 63.100 0.014 0.000 0.776 72 P CB 0.744 32.514 31.700 0.116 0.000 0.876 73 T N -2.489 112.218 114.554 0.254 0.000 2.907 73 T HA 0.246 4.596 4.350 0.000 0.000 0.290 73 T C 0.919 175.723 174.700 0.173 0.000 1.066 73 T CA -0.691 61.507 62.100 0.164 0.000 1.012 73 T CB 1.787 70.736 68.868 0.134 0.000 1.184 73 T HN 0.430 nan 8.240 nan 0.000 0.522 74 E N 0.133 120.398 120.200 0.108 0.000 2.274 74 E HA -0.097 4.253 4.350 0.000 0.000 0.194 74 E C 1.623 178.272 176.600 0.082 0.000 0.996 74 E CA 1.070 57.521 56.400 0.086 0.000 0.840 74 E CB 0.044 29.776 29.700 0.053 0.000 0.772 74 E HN 0.714 nan 8.360 nan 0.000 0.491 75 K N -0.295 120.154 120.400 0.083 0.000 2.172 75 K HA 0.087 4.407 4.320 0.000 0.000 0.203 75 K C 0.436 177.072 176.600 0.061 0.000 1.040 75 K CA 0.007 56.329 56.287 0.059 0.000 0.974 75 K CB -0.163 32.360 32.500 0.038 0.000 0.857 75 K HN -0.152 nan 8.250 nan 0.000 0.464 76 D N 2.779 123.222 120.400 0.071 0.000 2.583 76 D HA -0.019 4.621 4.640 0.000 0.000 0.232 76 D C -0.271 176.019 176.300 -0.016 0.000 1.128 76 D CA 0.927 54.920 54.000 -0.012 0.000 0.859 76 D CB 0.580 41.385 40.800 0.008 0.000 1.169 76 D HN 0.216 nan 8.370 nan 0.000 0.481 77 E N 1.592 121.696 120.200 -0.161 0.000 2.191 77 E HA 0.366 4.716 4.350 0.000 0.000 0.274 77 E C -0.616 175.818 176.600 -0.277 0.000 0.948 77 E CA -0.612 55.755 56.400 -0.055 0.000 0.802 77 E CB 1.229 30.922 29.700 -0.012 0.000 1.137 77 E HN 0.317 nan 8.360 nan 0.000 0.397 78 Y N -0.169 120.276 120.300 0.242 0.000 2.536 78 Y HA 0.687 5.237 4.550 0.000 0.000 0.347 78 Y C 0.139 176.124 175.900 0.143 0.000 1.000 78 Y CA -0.725 57.455 58.100 0.133 0.000 1.051 78 Y CB 2.306 40.770 38.460 0.006 0.000 1.259 78 Y HN 0.610 nan 8.280 nan 0.000 0.468 79 A N 0.417 123.357 122.820 0.199 0.000 2.599 79 A HA 0.678 4.998 4.320 0.000 0.000 0.290 79 A C -1.944 175.675 177.584 0.059 0.000 1.101 79 A CA -0.746 51.371 52.037 0.133 0.000 0.674 79 A CB 1.108 20.161 19.000 0.088 0.000 1.277 79 A HN 0.829 nan 8.150 nan 0.000 0.419 80 c N 0.648 119.271 118.600 0.038 0.000 2.369 80 c HA 0.824 5.394 4.570 0.000 0.000 0.322 80 c C -0.006 174.063 174.090 -0.035 0.000 1.258 80 c CA -0.467 55.852 56.329 -0.017 0.000 1.487 80 c CB 0.380 42.881 42.510 -0.016 0.000 2.165 80 c HN 0.916 nan 8.230 nan 0.000 0.483 81 R N 4.651 125.109 120.500 -0.069 0.000 2.338 81 R HA 0.781 5.121 4.340 0.000 0.000 0.317 81 R C -1.615 174.612 176.300 -0.123 0.000 0.968 81 R CA -0.294 55.762 56.100 -0.073 0.000 0.849 81 R CB 1.209 31.473 30.300 -0.060 0.000 1.128 81 R HN 0.649 nan 8.270 nan 0.000 0.448 82 V N 4.297 124.143 119.914 -0.112 0.000 2.588 82 V HA 0.388 4.508 4.120 0.000 0.000 0.304 82 V C -0.890 175.143 176.094 -0.103 0.000 1.042 82 V CA -0.925 61.284 62.300 -0.151 0.000 0.877 82 V CB 1.904 33.622 31.823 -0.175 0.000 0.996 82 V HN 0.792 nan 8.190 nan 0.000 0.425 83 N N 2.458 121.098 118.700 -0.101 0.000 2.295 83 N HA 0.514 5.254 4.740 0.000 0.000 0.293 83 N C -1.290 174.224 175.510 0.005 0.000 1.040 83 N CA -0.459 52.565 53.050 -0.044 0.000 0.840 83 N CB 1.573 40.032 38.487 -0.047 0.000 1.468 83 N HN 0.896 nan 8.380 nan 0.000 0.478 84 H N 2.176 121.192 119.070 -0.091 0.000 3.016 84 H HA 0.233 4.789 4.556 0.000 0.000 0.362 84 H C 0.088 175.401 175.328 -0.026 0.000 1.233 84 H CA -0.608 55.395 56.048 -0.074 0.000 1.124 84 H CB 1.970 31.676 29.762 -0.092 0.000 1.850 84 H HN 0.290 nan 8.280 nan 0.000 0.549 85 V N 2.643 122.256 119.914 -0.502 0.000 2.453 85 V HA -0.235 3.885 4.120 0.000 0.000 0.252 85 V C 2.115 178.146 176.094 -0.104 0.000 1.068 85 V CA 3.084 65.213 62.300 -0.285 0.000 1.070 85 V CB -0.660 30.973 31.823 -0.318 0.000 0.664 85 V HN 0.921 nan 8.190 nan 0.000 0.461 86 T N -2.057 112.511 114.554 0.024 0.000 3.118 86 T HA 0.144 4.495 4.350 0.000 0.000 0.260 86 T C 0.581 175.344 174.700 0.105 0.000 1.139 86 T CA 0.224 62.409 62.100 0.142 0.000 1.085 86 T CB -0.441 68.598 68.868 0.285 0.000 0.934 86 T HN 0.381 nan 8.240 nan 0.000 0.518 87 L N 1.595 122.871 121.223 0.088 0.000 2.289 87 L HA 0.399 4.739 4.340 0.000 0.000 0.285 87 L C 1.299 178.183 176.870 0.023 0.000 1.049 87 L CA -0.747 54.124 54.840 0.052 0.000 0.804 87 L CB 1.605 43.693 42.059 0.048 0.000 1.195 87 L HN 0.045 nan 8.230 nan 0.000 0.428 88 S N 1.473 117.184 115.700 0.018 0.000 2.368 88 S HA -0.115 4.355 4.470 0.000 0.000 0.225 88 S C 0.424 175.026 174.600 0.003 0.000 1.030 88 S CA 1.018 59.223 58.200 0.009 0.000 0.999 88 S CB -0.117 63.089 63.200 0.009 0.000 0.844 88 S HN 0.774 nan 8.310 nan 0.000 0.459 89 Q N -0.160 119.642 119.800 0.003 0.000 2.456 89 Q HA 0.519 4.859 4.340 0.000 0.000 0.284 89 Q C -3.499 172.498 176.000 -0.005 0.000 1.061 89 Q CA -2.541 53.260 55.803 -0.003 0.000 0.799 89 Q CB 0.894 29.630 28.738 -0.003 0.000 1.445 89 Q HN -0.134 nan 8.270 nan 0.000 0.411 90 P HA -0.015 nan 4.420 nan 0.000 0.264 90 P C -1.176 176.113 177.300 -0.018 0.000 1.183 90 P CA 0.197 63.284 63.100 -0.022 0.000 0.763 90 P CB 0.442 32.126 31.700 -0.027 0.000 0.807 91 K N 3.480 123.865 120.400 -0.025 0.000 2.156 91 K HA 0.434 4.754 4.320 0.000 0.000 0.271 91 K C -0.759 175.829 176.600 -0.020 0.000 0.995 91 K CA -0.544 55.733 56.287 -0.018 0.000 0.890 91 K CB 0.565 33.054 32.500 -0.018 0.000 1.073 91 K HN 0.310 nan 8.250 nan 0.000 0.454 92 I N 4.815 125.382 120.570 -0.005 0.000 2.389 92 I HA 0.260 4.430 4.170 0.000 0.000 0.288 92 I C -0.708 175.422 176.117 0.021 0.000 0.999 92 I CA -0.903 60.399 61.300 0.003 0.000 1.129 92 I CB 1.491 39.495 38.000 0.006 0.000 1.288 92 I HN 0.300 nan 8.210 nan 0.000 0.444 93 V N 6.434 126.369 119.914 0.035 0.000 2.350 93 V HA 0.319 4.439 4.120 0.000 0.000 0.285 93 V C 0.361 176.514 176.094 0.099 0.000 1.014 93 V CA -0.951 61.387 62.300 0.064 0.000 0.831 93 V CB 1.793 33.659 31.823 0.072 0.000 1.000 93 V HN 0.697 nan 8.190 nan 0.000 0.433 94 K N 3.622 124.084 120.400 0.104 0.000 2.237 94 K HA 0.153 4.473 4.320 0.000 0.000 0.270 94 K C -0.572 176.163 176.600 0.226 0.000 1.015 94 K CA -0.522 55.853 56.287 0.147 0.000 0.949 94 K CB 0.872 33.431 32.500 0.100 0.000 0.976 94 K HN 0.653 nan 8.250 nan 0.000 0.472 95 W N 4.718 126.071 121.300 0.088 0.000 2.311 95 W HA 0.157 4.817 4.660 0.000 0.000 0.310 95 W C -0.781 175.807 176.519 0.114 0.000 1.274 95 W CA -0.346 57.062 57.345 0.107 0.000 1.215 95 W CB 0.590 30.123 29.460 0.121 0.000 1.227 95 W HN 0.496 nan 8.180 nan 0.000 0.523 96 D N 5.482 125.673 120.400 -0.350 0.000 2.425 96 D HA 0.214 4.854 4.640 0.000 0.000 0.240 96 D C 1.034 176.915 176.300 -0.700 0.000 1.080 96 D CA -0.386 53.338 54.000 -0.459 0.000 0.836 96 D CB 1.249 41.956 40.800 -0.154 0.000 1.125 96 D HN 0.587 nan 8.370 nan 0.000 0.525 97 R N 1.813 121.782 120.500 -0.884 0.000 2.139 97 R HA -0.114 4.226 4.340 0.000 0.000 0.243 97 R C 0.433 176.640 176.300 -0.154 0.000 1.145 97 R CA 1.242 57.001 56.100 -0.568 0.000 0.976 97 R CB 0.162 30.216 30.300 -0.410 0.000 0.866 97 R HN 0.445 nan 8.270 nan 0.000 0.449 98 D N -0.461 119.858 120.400 -0.136 0.000 2.336 98 D HA 0.129 4.769 4.640 0.000 0.000 0.228 98 D C 0.502 176.798 176.300 -0.007 0.000 1.120 98 D CA 0.555 54.530 54.000 -0.042 0.000 0.839 98 D CB 0.381 41.154 40.800 -0.045 0.000 0.932 98 D HN 0.215 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.610 119.600 0.016 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.331 55.300 0.052 0.000 0.988 99 M CB 0.000 32.623 32.600 0.038 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411