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 1agf_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 0.000 176.158 176.117 0.068 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 37.988 38.000 -0.019 0.000 1.214 2 Q N -0.820 119.040 119.800 0.099 0.000 2.356 2 Q HA 0.509 nan 4.340 nan 0.000 0.270 2 Q C -1.359 174.761 176.000 0.200 0.000 1.058 2 Q CA -0.683 55.230 55.803 0.183 0.000 0.802 2 Q CB 2.478 31.302 28.738 0.143 0.000 1.303 2 Q HN 0.025 8.338 8.270 0.073 0.000 0.444 3 R N 1.846 122.528 120.500 0.303 0.000 2.561 3 R HA 0.308 nan 4.340 nan 0.000 0.297 3 R C -1.262 175.207 176.300 0.282 0.000 0.969 3 R CA -1.000 55.251 56.100 0.250 0.000 0.879 3 R CB 2.969 33.401 30.300 0.221 0.000 1.178 3 R HN 0.753 9.160 8.270 0.425 0.118 0.445 4 T N 4.350 119.022 114.554 0.197 0.000 2.869 4 T HA 0.297 nan 4.350 nan 0.000 0.295 4 T C -1.409 173.339 174.700 0.080 0.000 0.987 4 T CA -3.050 59.140 62.100 0.150 0.000 1.109 4 T CB 0.484 69.426 68.868 0.123 0.000 0.932 4 T HN 0.331 8.666 8.240 0.158 0.000 0.518 5 P HA 0.059 nan 4.420 nan 0.000 0.268 5 P C -1.716 175.600 177.300 0.026 0.000 1.204 5 P CA -0.149 62.942 63.100 -0.015 0.000 0.768 5 P CB 0.645 32.144 31.700 -0.335 0.000 0.842 6 K N 2.363 122.808 120.400 0.076 0.000 2.144 6 K HA 0.327 nan 4.320 nan 0.000 0.270 6 K C -0.679 175.951 176.600 0.051 0.000 1.005 6 K CA -0.574 55.751 56.287 0.064 0.000 0.932 6 K CB 2.251 34.797 32.500 0.077 0.000 1.021 6 K HN 0.517 8.732 8.250 0.130 0.113 0.462 7 I N 1.563 122.173 120.570 0.068 0.000 2.533 7 I HA 0.331 nan 4.170 nan 0.000 0.290 7 I C -1.358 174.854 176.117 0.158 0.000 1.056 7 I CA -0.923 60.430 61.300 0.088 0.000 1.057 7 I CB 2.190 40.218 38.000 0.046 0.000 1.240 7 I HN 0.015 8.268 8.210 0.073 0.000 0.423 8 Q N 6.373 126.328 119.800 0.258 0.000 2.304 8 Q HA 0.395 nan 4.340 nan 0.000 0.270 8 Q C -2.001 174.281 176.000 0.471 0.000 1.035 8 Q CA -1.240 54.769 55.803 0.342 0.000 0.781 8 Q CB 3.829 32.764 28.738 0.328 0.000 1.261 8 Q HN 0.384 8.825 8.270 0.284 0.000 0.444 9 V N 2.937 123.106 119.914 0.425 0.000 2.417 9 V HA 0.847 nan 4.120 nan 0.000 0.291 9 V C -1.401 175.018 176.094 0.541 0.000 1.024 9 V CA -1.697 60.795 62.300 0.321 0.000 0.861 9 V CB 0.174 32.150 31.823 0.254 0.000 0.985 9 V HN 0.464 8.878 8.190 0.374 0.000 0.436 10 Y N 1.482 121.855 120.300 0.121 0.000 2.741 10 Y HA 0.395 nan 4.550 nan 0.000 0.339 10 Y C -2.451 173.424 175.900 -0.042 0.000 1.226 10 Y CA -1.418 56.815 58.100 0.220 0.000 1.072 10 Y CB 1.744 40.332 38.460 0.213 0.000 1.331 10 Y HN 0.637 8.667 8.280 -0.418 0.000 0.453 11 S N -0.644 115.171 115.700 0.192 0.000 2.617 11 S HA 0.386 nan 4.470 nan 0.000 0.283 11 S C 0.145 174.834 174.600 0.147 0.000 1.189 11 S CA -1.340 56.897 58.200 0.062 0.000 1.036 11 S CB 1.544 64.910 63.200 0.277 0.000 1.014 11 S HN 0.124 8.777 8.310 0.571 0.000 0.522 12 R N 2.370 122.888 120.500 0.030 0.000 2.096 12 R HA -0.226 nan 4.340 nan 0.000 0.235 12 R C 0.046 176.197 176.300 -0.248 0.000 1.127 12 R CA 2.223 58.234 56.100 -0.148 0.000 0.968 12 R CB 0.623 30.730 30.300 -0.322 0.000 0.861 12 R HN 0.330 8.643 8.270 0.072 0.000 0.440 13 H N -2.484 116.691 119.070 0.174 0.000 2.731 13 H HA 0.355 nan 4.556 nan 0.000 0.368 13 H C -2.155 173.276 175.328 0.173 0.000 1.168 13 H CA -2.854 53.279 56.048 0.142 0.000 1.181 13 H CB 0.539 30.368 29.762 0.111 0.000 1.743 13 H HN -0.635 7.896 8.280 0.119 -0.180 0.547 14 P HA -0.119 nan 4.420 nan 0.000 0.264 14 P C -1.500 175.939 177.300 0.231 0.000 1.193 14 P CA 0.565 63.799 63.100 0.223 0.000 0.763 14 P CB 0.290 32.081 31.700 0.152 0.000 0.810 15 A N 5.829 128.824 122.820 0.290 0.000 2.477 15 A HA -0.053 nan 4.320 nan 0.000 0.246 15 A C -1.404 176.273 177.584 0.156 0.000 1.078 15 A CA 0.280 52.490 52.037 0.289 0.000 0.770 15 A CB 0.718 20.046 19.000 0.548 0.000 1.011 15 A HN 0.405 8.749 8.150 0.323 0.000 0.494 16 E N 1.489 121.744 120.200 0.092 0.000 2.265 16 E HA 0.056 nan 4.350 nan 0.000 0.262 16 E C -1.601 175.010 176.600 0.018 0.000 0.889 16 E CA -1.563 54.864 56.400 0.046 0.000 0.789 16 E CB 3.313 33.027 29.700 0.023 0.000 1.221 16 E HN 0.309 8.709 8.360 0.066 0.000 0.414 17 N N 4.756 123.474 118.700 0.031 0.000 2.414 17 N HA -0.293 nan 4.740 nan 0.000 0.268 17 N C 0.433 175.939 175.510 -0.008 0.000 1.286 17 N CA 1.560 54.623 53.050 0.022 0.000 0.896 17 N CB -0.449 38.059 38.487 0.036 0.000 1.093 17 N HN 0.334 8.738 8.380 0.040 0.000 0.480 18 G N 4.109 112.889 108.800 -0.033 0.000 2.213 18 G HA2 -0.482 nan 3.960 nan 0.000 0.236 18 G HA3 -0.482 nan 3.960 nan 0.000 0.236 18 G C -0.776 174.084 174.900 -0.067 0.000 0.991 18 G CA 0.022 45.097 45.100 -0.041 0.000 0.629 18 G HN 0.876 9.136 8.290 -0.049 0.000 0.517 19 K N 2.746 123.097 120.400 -0.082 0.000 2.183 19 K HA 0.226 nan 4.320 nan 0.000 0.274 19 K C -0.538 175.970 176.600 -0.154 0.000 1.009 19 K CA -1.652 54.581 56.287 -0.091 0.000 0.888 19 K CB 0.455 32.918 32.500 -0.062 0.000 1.078 19 K HN -0.367 7.759 8.250 -0.073 0.080 0.459 20 S N 1.795 117.411 115.700 -0.141 0.000 2.568 20 S HA 0.055 nan 4.470 nan 0.000 0.282 20 S C -0.673 173.829 174.600 -0.164 0.000 1.338 20 S CA 0.887 58.974 58.200 -0.189 0.000 1.045 20 S CB 0.790 63.906 63.200 -0.141 0.000 0.873 20 S HN 0.132 8.381 8.310 -0.103 0.000 0.516 21 N N 3.897 122.460 118.700 -0.228 0.000 3.449 21 N HA 0.187 nan 4.740 nan 0.000 0.312 21 N C -2.200 173.303 175.510 -0.012 0.000 1.582 21 N CA -0.886 52.163 53.050 -0.002 0.000 0.850 21 N CB 2.695 41.131 38.487 -0.086 0.000 1.822 21 N HN 0.582 8.765 8.380 -0.329 0.000 0.577 22 F N -1.917 118.176 119.950 0.238 0.000 2.547 22 F HA 0.593 nan 4.527 nan 0.000 0.316 22 F C -1.364 174.389 175.800 -0.078 0.000 1.121 22 F CA -0.752 57.329 58.000 0.135 0.000 0.911 22 F CB 3.932 42.942 39.000 0.017 0.000 1.179 22 F HN 0.027 8.592 8.300 0.442 0.000 0.443 23 L N 3.800 124.825 121.223 -0.330 0.000 2.275 23 L HA 0.468 nan 4.340 nan 0.000 0.288 23 L C -2.219 174.379 176.870 -0.453 0.000 1.046 23 L CA -1.237 53.038 54.840 -0.941 0.000 0.805 23 L CB 1.751 42.847 42.059 -1.606 0.000 1.193 23 L HN 1.062 9.089 8.230 -0.164 0.104 0.426 24 N N 6.463 124.823 118.700 -0.565 0.000 2.314 24 N HA 0.563 nan 4.740 nan 0.000 0.304 24 N C -2.241 173.025 175.510 -0.406 0.000 1.073 24 N CA -1.234 51.520 53.050 -0.494 0.000 0.822 24 N CB 3.296 41.188 38.487 -0.992 0.000 1.280 24 N HN 0.706 8.539 8.380 -0.734 0.106 0.489 25 c N 4.392 122.956 118.600 -0.060 0.000 2.383 25 c HA 0.544 nan 4.570 nan 0.000 0.330 25 c C -2.391 171.886 174.090 0.313 0.000 1.168 25 c CA -1.556 54.829 56.329 0.093 0.000 1.374 25 c CB 0.895 43.433 42.510 0.046 0.000 2.014 25 c HN 0.978 9.143 8.230 0.072 0.108 0.439 26 Y N 9.520 129.972 120.300 0.255 0.000 2.342 26 Y HA 0.593 nan 4.550 nan 0.000 0.338 26 Y C -2.413 173.650 175.900 0.272 0.000 0.965 26 Y CA -1.640 56.650 58.100 0.316 0.000 1.159 26 Y CB 2.016 40.706 38.460 0.383 0.000 1.157 26 Y HN 0.839 9.423 8.280 0.507 0.000 0.486 27 V N 4.229 124.135 119.914 -0.015 0.000 2.459 27 V HA 0.774 nan 4.120 nan 0.000 0.295 27 V C -1.931 174.155 176.094 -0.014 0.000 1.029 27 V CA -3.325 58.958 62.300 -0.029 0.000 0.874 27 V CB 0.764 32.540 31.823 -0.078 0.000 0.985 27 V HN 0.568 8.822 8.190 0.107 0.000 0.438 28 S N 4.213 119.943 115.700 0.050 0.000 2.705 28 S HA 0.727 nan 4.470 nan 0.000 0.280 28 S C 0.388 175.113 174.600 0.209 0.000 1.174 28 S CA -1.055 57.190 58.200 0.075 0.000 0.823 28 S CB 3.377 66.418 63.200 -0.264 0.000 1.162 28 S HN 0.632 8.970 8.310 0.047 0.000 0.487 29 G N 0.316 109.165 108.800 0.081 0.000 2.168 29 G HA2 -0.439 nan 3.960 nan 0.000 0.257 29 G HA3 -0.439 nan 3.960 nan 0.000 0.257 29 G C -1.239 173.748 174.900 0.145 0.000 0.997 29 G CA 1.186 46.339 45.100 0.088 0.000 0.708 29 G HN 0.084 8.396 8.290 0.037 0.000 0.520 30 F N -4.076 115.917 119.950 0.072 0.000 2.440 30 F HA 0.511 nan 4.527 nan 0.000 0.328 30 F C -2.273 173.694 175.800 0.278 0.000 1.070 30 F CA -2.657 55.367 58.000 0.040 0.000 1.011 30 F CB 1.714 40.529 39.000 -0.308 0.000 1.226 30 F HN -1.005 7.139 8.300 -0.187 0.044 0.491 31 H N -0.624 118.709 119.070 0.439 0.000 3.129 31 H HA 0.352 nan 4.556 nan 0.000 0.342 31 H C -2.606 173.011 175.328 0.482 0.000 1.092 31 H CA -0.955 55.369 56.048 0.460 0.000 1.310 31 H CB 3.990 33.900 29.762 0.247 0.000 1.932 31 H HN 0.418 8.938 8.280 0.562 0.097 0.507 32 P HA 0.259 nan 4.420 nan 0.000 0.277 32 P C 0.550 177.928 177.300 0.130 0.000 1.276 32 P CA -0.389 62.778 63.100 0.112 0.000 0.788 32 P CB 1.374 33.126 31.700 0.087 0.000 1.114 33 S N -2.920 112.535 115.700 -0.408 0.000 2.481 33 S HA -0.237 nan 4.470 nan 0.000 0.231 33 S C -0.300 174.276 174.600 -0.039 0.000 0.996 33 S CA 2.276 60.160 58.200 -0.527 0.000 0.942 33 S CB -0.334 62.043 63.200 -1.373 0.000 0.768 33 S HN 0.207 8.161 8.310 -0.592 0.000 0.520 34 D N 2.734 123.125 120.400 -0.014 0.000 2.401 34 D HA -0.076 nan 4.640 nan 0.000 0.254 34 D C -1.593 174.752 176.300 0.074 0.000 1.192 34 D CA 1.150 55.148 54.000 -0.003 0.000 0.885 34 D CB 0.018 40.793 40.800 -0.042 0.000 1.147 34 D HN -0.372 7.940 8.370 -0.039 0.035 0.478 35 I N 0.643 121.205 120.570 -0.014 0.000 2.918 35 I HA 0.245 nan 4.170 nan 0.000 0.301 35 I C -2.195 173.841 176.117 -0.135 0.000 1.312 35 I CA -1.755 59.483 61.300 -0.104 0.000 1.007 35 I CB 3.646 41.379 38.000 -0.445 0.000 1.281 35 I HN -0.034 8.157 8.210 -0.033 0.000 0.440 36 E N 5.517 125.617 120.200 -0.167 0.000 2.199 36 E HA 0.389 nan 4.350 nan 0.000 0.265 36 E C -2.188 174.239 176.600 -0.289 0.000 0.882 36 E CA -1.825 54.466 56.400 -0.181 0.000 0.759 36 E CB 2.355 31.985 29.700 -0.117 0.000 1.148 36 E HN 0.390 8.653 8.360 -0.162 0.000 0.412 37 V N 4.090 123.734 119.914 -0.450 0.000 2.588 37 V HA 0.554 nan 4.120 nan 0.000 0.304 37 V C -1.359 174.465 176.094 -0.449 0.000 1.042 37 V CA -1.297 60.642 62.300 -0.601 0.000 0.877 37 V CB 2.320 33.396 31.823 -1.244 0.000 0.996 37 V HN 0.330 8.258 8.190 -0.436 0.000 0.425 38 D N 4.283 124.522 120.400 -0.268 0.000 2.619 38 D HA 0.502 nan 4.640 nan 0.000 0.241 38 D C -1.611 174.622 176.300 -0.112 0.000 1.087 38 D CA -1.064 52.847 54.000 -0.149 0.000 0.851 38 D CB 4.161 44.906 40.800 -0.092 0.000 1.474 38 D HN 0.430 8.658 8.370 -0.236 0.000 0.478 39 L N 1.798 122.981 121.223 -0.066 0.000 2.275 39 L HA 0.706 nan 4.340 nan 0.000 0.288 39 L C -1.362 175.509 176.870 0.001 0.000 1.046 39 L CA -0.587 54.229 54.840 -0.040 0.000 0.805 39 L CB 1.168 43.195 42.059 -0.052 0.000 1.193 39 L HN 0.602 8.802 8.230 -0.049 0.000 0.426 40 L N 2.056 123.296 121.223 0.028 0.000 2.334 40 L HA 0.688 nan 4.340 nan 0.000 0.276 40 L C -1.586 175.313 176.870 0.049 0.000 1.014 40 L CA -1.403 53.455 54.840 0.030 0.000 0.815 40 L CB 1.658 43.722 42.059 0.009 0.000 1.268 40 L HN 1.091 9.230 8.230 0.034 0.112 0.428 41 K N 2.660 123.041 120.400 -0.031 0.000 2.521 41 K HA 0.208 nan 4.320 nan 0.000 0.248 41 K C -0.382 176.108 176.600 -0.183 0.000 0.978 41 K CA -0.749 55.403 56.287 -0.225 0.000 0.947 41 K CB 1.108 33.543 32.500 -0.109 0.000 1.165 41 K HN 0.800 9.040 8.250 -0.017 0.000 0.445 42 N N 8.386 126.963 118.700 -0.204 0.000 2.738 42 N HA -0.349 nan 4.740 nan 0.000 0.249 42 N C -0.203 175.270 175.510 -0.061 0.000 1.047 42 N CA 1.414 54.397 53.050 -0.113 0.000 0.707 42 N CB -2.007 36.418 38.487 -0.103 0.000 0.937 42 N HN 1.285 9.497 8.380 -0.281 0.000 0.545 43 G N -5.806 102.967 108.800 -0.045 0.000 2.245 43 G HA2 -0.595 nan 3.960 nan 0.000 0.264 43 G HA3 -0.595 nan 3.960 nan 0.000 0.264 43 G C -1.273 173.613 174.900 -0.023 0.000 0.985 43 G CA 0.487 45.571 45.100 -0.026 0.000 0.625 43 G HN 0.529 8.789 8.290 -0.050 0.000 0.536 44 E N 0.572 120.756 120.200 -0.028 0.000 2.231 44 E HA 0.211 nan 4.350 nan 0.000 0.277 44 E C -1.124 175.469 176.600 -0.011 0.000 0.999 44 E CA -1.912 54.477 56.400 -0.019 0.000 0.827 44 E CB 1.987 31.677 29.700 -0.018 0.000 1.101 44 E HN -0.621 7.526 8.360 -0.041 0.189 0.393 45 R N 4.010 124.505 120.500 -0.009 0.000 2.442 45 R HA 0.173 nan 4.340 nan 0.000 0.291 45 R C -0.057 176.246 176.300 0.005 0.000 1.069 45 R CA 0.430 56.526 56.100 -0.006 0.000 1.022 45 R CB 0.528 30.822 30.300 -0.011 0.000 0.976 45 R HN 0.312 8.576 8.270 -0.010 0.000 0.443 46 I N 7.380 127.958 120.570 0.012 0.000 2.371 46 I HA -0.044 nan 4.170 nan 0.000 0.290 46 I C -0.351 175.773 176.117 0.012 0.000 1.028 46 I CA 0.275 61.588 61.300 0.023 0.000 1.345 46 I CB 0.577 38.598 38.000 0.036 0.000 1.407 46 I HN 0.304 8.519 8.210 0.008 0.000 0.501 47 E N 6.074 126.282 120.200 0.012 0.000 2.230 47 E HA -0.134 nan 4.350 nan 0.000 0.192 47 E C 0.559 177.163 176.600 0.006 0.000 0.987 47 E CA 1.888 58.293 56.400 0.009 0.000 0.841 47 E CB 0.301 30.006 29.700 0.008 0.000 0.783 47 E HN 0.392 8.761 8.360 0.015 0.000 0.481 48 K N 0.179 120.580 120.400 0.002 0.000 2.518 48 K HA 0.106 nan 4.320 nan 0.000 0.244 48 K C -1.701 174.881 176.600 -0.031 0.000 1.232 48 K CA -0.716 55.565 56.287 -0.010 0.000 1.189 48 K CB -1.038 31.460 32.500 -0.003 0.000 1.737 48 K HN -0.103 8.152 8.250 0.008 0.000 0.333 49 V N 1.755 121.650 119.914 -0.032 0.000 2.409 49 V HA 0.237 nan 4.120 nan 0.000 0.291 49 V C -0.880 175.150 176.094 -0.105 0.000 1.020 49 V CA -1.171 61.096 62.300 -0.055 0.000 0.848 49 V CB 1.120 32.964 31.823 0.034 0.000 0.990 49 V HN -0.513 7.628 8.190 -0.011 0.043 0.430 50 E N 5.885 125.861 120.200 -0.372 0.000 2.285 50 E HA 0.471 nan 4.350 nan 0.000 0.254 50 E C -2.007 174.255 176.600 -0.564 0.000 1.011 50 E CA -1.717 54.381 56.400 -0.503 0.000 0.873 50 E CB 3.611 32.898 29.700 -0.689 0.000 1.229 50 E HN 0.193 8.235 8.360 -0.531 0.000 0.422 51 H N -4.292 114.512 119.070 -0.443 0.000 3.042 51 H HA 0.533 nan 4.556 nan 0.000 0.346 51 H C -1.310 173.983 175.328 -0.057 0.000 1.294 51 H CA -1.882 53.945 56.048 -0.368 0.000 1.141 51 H CB 2.372 31.490 29.762 -1.072 0.000 1.872 51 H HN -0.018 7.910 8.280 -0.587 0.000 0.541 52 S N 0.905 116.707 115.700 0.170 0.000 2.608 52 S HA -0.049 nan 4.470 nan 0.000 0.261 52 S C -0.135 174.548 174.600 0.138 0.000 1.314 52 S CA 0.058 58.344 58.200 0.144 0.000 0.992 52 S CB 0.650 63.965 63.200 0.192 0.000 0.935 52 S HN 0.143 8.581 8.310 0.213 0.000 0.564 53 D N 0.131 120.578 120.400 0.077 0.000 2.350 53 D HA 0.027 nan 4.640 nan 0.000 0.249 53 D C -0.348 175.991 176.300 0.065 0.000 1.119 53 D CA 0.300 54.338 54.000 0.064 0.000 0.886 53 D CB 0.571 41.386 40.800 0.026 0.000 1.195 53 D HN 0.038 8.447 8.370 0.064 0.000 0.437 54 L N 3.523 124.792 121.223 0.077 0.000 2.601 54 L HA -0.011 nan 4.340 nan 0.000 0.277 54 L C -1.077 175.795 176.870 0.002 0.000 1.219 54 L CA 1.252 56.127 54.840 0.058 0.000 0.915 54 L CB 0.582 42.683 42.059 0.070 0.000 1.160 54 L HN 0.005 8.291 8.230 0.093 0.000 0.494 55 S N 5.051 120.649 115.700 -0.170 0.000 2.720 55 S HA 0.469 nan 4.470 nan 0.000 0.287 55 S C -2.164 172.145 174.600 -0.485 0.000 1.168 55 S CA -1.541 56.415 58.200 -0.407 0.000 0.832 55 S CB 2.742 65.581 63.200 -0.603 0.000 1.166 55 S HN -0.069 8.104 8.310 -0.229 0.000 0.493 56 F N -3.573 116.086 119.950 -0.485 0.000 2.645 56 F HA 0.652 nan 4.527 nan 0.000 0.310 56 F C -1.635 174.119 175.800 -0.077 0.000 1.102 56 F CA -1.864 55.907 58.000 -0.382 0.000 0.952 56 F CB 2.794 41.447 39.000 -0.578 0.000 1.326 56 F HN -0.159 7.616 8.300 -0.874 0.000 0.456 57 S N 0.583 116.433 115.700 0.249 0.000 2.686 57 S HA 0.161 nan 4.470 nan 0.000 0.270 57 S C 0.865 175.437 174.600 -0.047 0.000 1.194 57 S CA -1.101 57.176 58.200 0.128 0.000 0.990 57 S CB 1.046 64.313 63.200 0.112 0.000 1.029 57 S HN 0.346 8.794 8.310 0.231 0.000 0.560 58 K N 1.332 121.643 120.400 -0.148 0.000 2.211 58 K HA -0.274 nan 4.320 nan 0.000 0.204 58 K C -0.247 176.081 176.600 -0.454 0.000 1.047 58 K CA 2.678 58.780 56.287 -0.308 0.000 0.935 58 K CB -0.006 32.379 32.500 -0.193 0.000 0.728 58 K HN 0.508 8.702 8.250 -0.093 0.000 0.452 59 D N -4.492 115.759 120.400 -0.249 0.000 2.328 59 D HA -0.084 nan 4.640 nan 0.000 0.226 59 D C -0.101 176.165 176.300 -0.056 0.000 1.066 59 D CA -0.607 53.300 54.000 -0.156 0.000 0.861 59 D CB -1.675 39.109 40.800 -0.026 0.000 0.912 59 D HN -0.258 8.007 8.370 -0.138 0.023 0.521 60 W N -5.201 116.072 121.300 -0.046 0.000 1.828 60 W HA -0.481 nan 4.660 nan 0.000 0.253 60 W C -0.898 175.385 176.519 -0.393 0.000 1.019 60 W CA 0.851 58.032 57.345 -0.272 0.000 0.447 60 W CB -2.420 26.833 29.460 -0.346 0.000 2.033 60 W HN 0.217 7.984 8.180 -0.358 0.199 1.268 61 S N -1.908 113.762 115.700 -0.051 0.000 2.565 61 S HA 0.259 nan 4.470 nan 0.000 0.276 61 S C -0.223 174.177 174.600 -0.334 0.000 1.326 61 S CA 0.166 58.292 58.200 -0.122 0.000 1.045 61 S CB 1.187 64.385 63.200 -0.005 0.000 0.918 61 S HN -0.685 7.833 8.310 -0.003 -0.210 0.505 62 F N 1.709 121.405 119.950 -0.423 0.000 2.378 62 F HA 0.474 nan 4.527 nan 0.000 0.319 62 F C -0.806 174.605 175.800 -0.649 0.000 1.155 62 F CA 0.426 58.052 58.000 -0.623 0.000 1.157 62 F CB 1.135 39.573 39.000 -0.937 0.000 1.252 62 F HN 0.370 8.393 8.300 -0.461 0.000 0.550 63 Y N -4.933 115.319 120.300 -0.080 0.000 2.544 63 Y HA 0.828 nan 4.550 nan 0.000 0.342 63 Y C -2.841 173.191 175.900 0.219 0.000 1.062 63 Y CA -2.243 55.866 58.100 0.015 0.000 1.023 63 Y CB 2.484 40.942 38.460 -0.004 0.000 1.308 63 Y HN 0.356 8.473 8.280 -0.272 0.000 0.457 64 L N 0.099 121.605 121.223 0.473 0.000 2.472 64 L HA 0.688 nan 4.340 nan 0.000 0.260 64 L C -2.606 174.578 176.870 0.524 0.000 0.963 64 L CA -0.953 54.152 54.840 0.443 0.000 0.829 64 L CB 4.929 47.222 42.059 0.390 0.000 1.348 64 L HN 0.621 9.059 8.230 0.347 0.000 0.408 65 L N 2.200 123.708 121.223 0.474 0.000 2.305 65 L HA 0.672 nan 4.340 nan 0.000 0.284 65 L C -2.385 174.713 176.870 0.380 0.000 1.013 65 L CA -1.547 53.593 54.840 0.501 0.000 0.819 65 L CB 3.002 45.281 42.059 0.367 0.000 1.227 65 L HN 0.645 9.093 8.230 0.364 0.000 0.417 66 Y N 5.933 126.420 120.300 0.312 0.000 2.360 66 Y HA 0.718 nan 4.550 nan 0.000 0.337 66 Y C -1.438 174.600 175.900 0.229 0.000 1.039 66 Y CA -1.066 57.164 58.100 0.218 0.000 1.109 66 Y CB 2.666 41.170 38.460 0.074 0.000 1.201 66 Y HN 0.908 9.420 8.280 0.572 0.111 0.458 67 Y N -1.596 118.783 120.300 0.132 0.000 2.638 67 Y HA 0.766 nan 4.550 nan 0.000 0.335 67 Y C -2.688 173.271 175.900 0.097 0.000 1.155 67 Y CA -2.307 55.826 58.100 0.055 0.000 1.046 67 Y CB 2.583 41.059 38.460 0.026 0.000 1.303 67 Y HN 0.619 8.754 8.280 -0.241 0.000 0.460 68 T N -0.258 114.416 114.554 0.200 0.000 2.942 68 T HA 0.243 nan 4.350 nan 0.000 0.327 68 T C -2.553 172.177 174.700 0.051 0.000 1.360 68 T CA -0.792 61.367 62.100 0.099 0.000 1.055 68 T CB 3.272 72.119 68.868 -0.036 0.000 1.261 68 T HN 0.221 8.587 8.240 0.211 0.000 0.485 69 E N 7.406 127.524 120.200 -0.136 0.000 2.338 69 E HA 0.333 nan 4.350 nan 0.000 0.272 69 E C -0.967 175.574 176.600 -0.098 0.000 1.029 69 E CA 0.080 56.182 56.400 -0.496 0.000 0.872 69 E CB 1.469 30.840 29.700 -0.549 0.000 1.015 69 E HN 0.403 8.733 8.360 -0.051 0.000 0.417 70 F N 2.620 122.338 119.950 -0.386 0.000 2.713 70 F HA 0.408 nan 4.527 nan 0.000 0.311 70 F C -2.500 173.164 175.800 -0.227 0.000 1.141 70 F CA -1.937 55.895 58.000 -0.280 0.000 0.939 70 F CB 2.205 40.947 39.000 -0.429 0.000 1.325 70 F HN 0.273 8.426 8.300 -0.064 0.108 0.453 71 T N 3.854 118.163 114.554 -0.409 0.000 2.864 71 T HA 0.497 nan 4.350 nan 0.000 0.310 71 T C -2.364 172.069 174.700 -0.445 0.000 1.040 71 T CA -2.104 59.720 62.100 -0.460 0.000 0.977 71 T CB -0.368 68.392 68.868 -0.179 0.000 0.976 71 T HN 0.400 8.584 8.240 -0.092 0.000 0.459 72 P HA 0.108 nan 4.420 nan 0.000 0.268 72 P C -1.552 175.784 177.300 0.060 0.000 1.205 72 P CA -0.137 62.860 63.100 -0.172 0.000 0.771 72 P CB 0.650 32.319 31.700 -0.051 0.000 0.858 73 T N -1.826 112.856 114.554 0.212 0.000 2.831 73 T HA 0.336 nan 4.350 nan 0.000 0.287 73 T C 0.523 175.314 174.700 0.152 0.000 1.070 73 T CA -1.779 60.402 62.100 0.136 0.000 1.010 73 T CB 3.508 72.443 68.868 0.111 0.000 1.264 73 T HN -0.187 8.279 8.240 0.376 0.000 0.532 74 E N -0.481 119.776 120.200 0.094 0.000 2.112 74 E HA -0.116 nan 4.350 nan 0.000 0.190 74 E C 0.663 177.309 176.600 0.075 0.000 0.979 74 E CA 2.280 58.725 56.400 0.076 0.000 0.814 74 E CB 0.003 29.729 29.700 0.044 0.000 0.762 74 E HN 0.396 8.800 8.360 0.073 0.000 0.460 75 K N -2.883 117.558 120.400 0.069 0.000 2.076 75 K HA -0.127 nan 4.320 nan 0.000 0.204 75 K C 0.608 177.239 176.600 0.051 0.000 1.051 75 K CA 0.539 56.856 56.287 0.050 0.000 0.949 75 K CB -0.056 32.463 32.500 0.032 0.000 0.726 75 K HN -0.590 7.702 8.250 0.069 0.000 0.443 76 D N 1.063 121.508 120.400 0.075 0.000 2.458 76 D HA -0.045 nan 4.640 nan 0.000 0.243 76 D C -0.680 175.640 176.300 0.034 0.000 1.146 76 D CA 1.223 55.224 54.000 0.002 0.000 0.877 76 D CB 0.217 41.013 40.800 -0.007 0.000 1.176 76 D HN -0.537 7.900 8.370 0.110 0.000 0.461 77 E N 3.329 123.471 120.200 -0.097 0.000 2.175 77 E HA 0.351 nan 4.350 nan 0.000 0.278 77 E C -1.490 175.033 176.600 -0.128 0.000 0.969 77 E CA -1.155 55.251 56.400 0.011 0.000 0.796 77 E CB 2.407 32.113 29.700 0.010 0.000 1.104 77 E HN -0.145 8.390 8.360 -0.159 -0.271 0.395 78 Y N 1.632 122.089 120.300 0.261 0.000 2.509 78 Y HA 0.590 nan 4.550 nan 0.000 0.341 78 Y C -1.628 174.371 175.900 0.164 0.000 1.038 78 Y CA -1.458 56.750 58.100 0.180 0.000 1.089 78 Y CB 3.717 42.261 38.460 0.141 0.000 1.241 78 Y HN 0.315 8.912 8.280 0.527 0.000 0.468 79 A N 0.198 123.154 122.820 0.227 0.000 2.602 79 A HA 0.721 nan 4.320 nan 0.000 0.290 79 A C -2.870 174.756 177.584 0.070 0.000 1.114 79 A CA -1.320 50.804 52.037 0.145 0.000 0.683 79 A CB 3.912 22.968 19.000 0.093 0.000 1.281 79 A HN 0.693 8.868 8.150 0.205 0.098 0.416 80 c N 0.355 118.982 118.600 0.045 0.000 2.364 80 c HA 0.790 nan 4.570 nan 0.000 0.324 80 c C -1.826 172.246 174.090 -0.030 0.000 1.234 80 c CA -2.039 54.283 56.329 -0.011 0.000 1.417 80 c CB 1.649 44.157 42.510 -0.004 0.000 2.101 80 c HN 0.481 8.752 8.230 0.067 0.000 0.466 81 R N 8.343 128.803 120.500 -0.066 0.000 2.295 81 R HA 0.750 nan 4.340 nan 0.000 0.324 81 R C -2.190 174.037 176.300 -0.121 0.000 0.968 81 R CA -1.022 55.035 56.100 -0.071 0.000 0.837 81 R CB 2.295 32.560 30.300 -0.058 0.000 1.133 81 R HN 0.990 9.103 8.270 -0.083 0.108 0.450 82 V N 7.351 127.199 119.914 -0.109 0.000 2.540 82 V HA 0.571 nan 4.120 nan 0.000 0.302 82 V C -2.181 173.849 176.094 -0.106 0.000 1.035 82 V CA -1.445 60.766 62.300 -0.149 0.000 0.873 82 V CB 2.818 34.545 31.823 -0.160 0.000 0.992 82 V HN 1.084 9.121 8.190 -0.075 0.108 0.428 83 N N 5.574 124.207 118.700 -0.112 0.000 2.258 83 N HA 0.478 nan 4.740 nan 0.000 0.299 83 N C -2.915 172.586 175.510 -0.016 0.000 1.047 83 N CA -0.939 52.077 53.050 -0.057 0.000 0.814 83 N CB 3.371 41.824 38.487 -0.056 0.000 1.413 83 N HN 0.602 8.890 8.380 -0.155 0.000 0.478 84 H N 2.165 121.167 119.070 -0.114 0.000 3.017 84 H HA 0.248 nan 4.556 nan 0.000 0.346 84 H C -0.881 174.418 175.328 -0.048 0.000 1.286 84 H CA -0.491 55.494 56.048 -0.104 0.000 1.120 84 H CB 3.839 33.525 29.762 -0.127 0.000 1.860 84 H HN -0.082 8.227 8.280 0.048 0.000 0.542 85 V N 2.785 122.368 119.914 -0.551 0.000 2.546 85 V HA -0.284 nan 4.120 nan 0.000 0.254 85 V C 0.498 176.501 176.094 -0.151 0.000 1.076 85 V CA 2.930 65.034 62.300 -0.327 0.000 1.087 85 V CB -0.131 31.481 31.823 -0.352 0.000 0.674 85 V HN 0.825 8.427 8.190 -0.980 0.000 0.470 86 T N -4.799 109.728 114.554 -0.045 0.000 3.113 86 T HA -0.098 nan 4.350 nan 0.000 0.256 86 T C 0.543 175.287 174.700 0.072 0.000 1.131 86 T CA 1.384 63.540 62.100 0.094 0.000 1.074 86 T CB 0.070 69.086 68.868 0.247 0.000 0.944 86 T HN -0.471 7.693 8.240 -0.065 0.037 0.516 87 L N 1.741 122.995 121.223 0.052 0.000 2.322 87 L HA 0.328 nan 4.340 nan 0.000 0.281 87 L C 0.204 177.078 176.870 0.007 0.000 1.014 87 L CA -0.647 54.212 54.840 0.033 0.000 0.815 87 L CB 1.437 43.516 42.059 0.034 0.000 1.247 87 L HN -0.284 7.794 8.230 0.032 0.171 0.421 88 S N 3.899 119.603 115.700 0.006 0.000 2.348 88 S HA -0.204 nan 4.470 nan 0.000 0.221 88 S C 0.096 174.692 174.600 -0.007 0.000 1.033 88 S CA 2.147 60.346 58.200 -0.002 0.000 1.010 88 S CB 0.360 63.561 63.200 0.002 0.000 0.891 88 S HN 0.434 8.752 8.310 0.012 0.000 0.442 89 Q N -0.008 119.789 119.800 -0.005 0.000 2.451 89 Q HA 0.426 nan 4.340 nan 0.000 0.281 89 Q C -2.719 173.274 176.000 -0.012 0.000 1.099 89 Q CA -2.723 53.074 55.803 -0.010 0.000 0.806 89 Q CB 0.601 29.334 28.738 -0.008 0.000 1.419 89 Q HN -0.353 7.916 8.270 -0.001 0.000 0.427 90 P HA -0.139 nan 4.420 nan 0.000 0.263 90 P C -2.067 175.221 177.300 -0.019 0.000 1.175 90 P CA 0.271 63.355 63.100 -0.027 0.000 0.761 90 P CB 0.448 32.129 31.700 -0.033 0.000 0.794 91 K N 4.488 124.874 120.400 -0.023 0.000 2.183 91 K HA 0.312 nan 4.320 nan 0.000 0.274 91 K C -1.368 175.223 176.600 -0.014 0.000 1.009 91 K CA -0.923 55.357 56.287 -0.012 0.000 0.888 91 K CB 2.170 34.665 32.500 -0.008 0.000 1.078 91 K HN 0.744 8.874 8.250 -0.033 0.101 0.459 92 I N 4.605 125.175 120.570 -0.001 0.000 2.378 92 I HA 0.425 nan 4.170 nan 0.000 0.291 92 I C -0.957 175.176 176.117 0.028 0.000 0.992 92 I CA -1.206 60.099 61.300 0.007 0.000 1.154 92 I CB 1.778 39.783 38.000 0.009 0.000 1.315 92 I HN 0.301 8.514 8.210 0.004 0.000 0.448 93 V N 9.212 129.151 119.914 0.043 0.000 2.378 93 V HA 0.279 nan 4.120 nan 0.000 0.288 93 V C -1.168 174.990 176.094 0.107 0.000 1.016 93 V CA -1.406 60.937 62.300 0.072 0.000 0.840 93 V CB 1.477 33.350 31.823 0.083 0.000 0.994 93 V HN 0.836 9.047 8.190 0.035 0.000 0.431 94 K N 7.302 127.769 120.400 0.112 0.000 2.270 94 K HA 0.081 nan 4.320 nan 0.000 0.276 94 K C -1.152 175.586 176.600 0.231 0.000 1.023 94 K CA -0.025 56.354 56.287 0.154 0.000 0.955 94 K CB 0.721 33.284 32.500 0.105 0.000 0.975 94 K HN 0.262 8.563 8.250 0.086 0.000 0.471 95 W N 6.021 127.382 121.300 0.102 0.000 2.308 95 W HA -0.266 nan 4.660 nan 0.000 0.324 95 W C -0.911 175.683 176.519 0.124 0.000 1.387 95 W CA 0.616 58.032 57.345 0.117 0.000 1.250 95 W CB 0.460 30.000 29.460 0.133 0.000 1.257 95 W HN 0.532 8.852 8.180 0.419 0.112 0.554 96 D N 8.518 128.750 120.400 -0.280 0.000 2.440 96 D HA 0.132 nan 4.640 nan 0.000 0.239 96 D C 0.221 176.108 176.300 -0.688 0.000 1.084 96 D CA -2.067 51.686 54.000 -0.411 0.000 0.843 96 D CB 1.815 42.541 40.800 -0.124 0.000 1.097 96 D HN -0.003 8.390 8.370 0.038 0.000 0.531 97 R N 4.898 124.803 120.500 -0.992 0.000 2.249 97 R HA -0.268 nan 4.340 nan 0.000 0.230 97 R C 0.193 176.401 176.300 -0.154 0.000 1.121 97 R CA 2.403 58.077 56.100 -0.710 0.000 0.997 97 R CB -0.006 29.893 30.300 -0.667 0.000 0.867 97 R HN 0.588 8.278 8.270 -0.966 0.000 0.465 98 D N -2.034 118.285 120.400 -0.135 0.000 2.463 98 D HA 0.128 nan 4.640 nan 0.000 0.224 98 D C -0.472 175.831 176.300 0.005 0.000 1.174 98 D CA 0.214 54.194 54.000 -0.033 0.000 0.829 98 D CB 0.605 41.377 40.800 -0.045 0.000 0.993 98 D HN -0.462 7.995 8.370 -0.207 -0.211 0.497 99 M N 0.000 119.623 119.600 0.038 0.000 2.572 99 M HA 0.000 nan 4.480 nan 0.000 0.227 99 M CA 0.000 55.342 55.300 0.070 0.000 0.988 99 M CB 0.000 32.631 32.600 0.052 0.000 1.302 99 M HN 0.000 8.252 8.290 0.046 0.066 0.411