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 2w4d_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIVRAHLKIY GRVQGVGFRW SMQREARKLG VNGWVRNLPD GSVEAVLEGD DATA SEQUENCE EERVEALIGW AHQGPPLARV TRVEVKWEQP KGEKGFRIVA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 I N 2.727 123.311 120.570 0.024 0.000 2.416 3 I HA 0.413 4.583 4.170 -0.000 0.000 0.288 3 I C 0.385 176.541 176.117 0.065 0.000 1.051 3 I CA -0.291 61.036 61.300 0.045 0.000 1.375 3 I CB 1.146 39.171 38.000 0.043 0.000 1.407 3 I HN 0.622 nan 8.210 nan 0.000 0.516 4 V N 4.227 124.205 119.914 0.108 0.000 3.074 4 V HA 0.685 4.805 4.120 -0.000 0.000 0.314 4 V C -0.544 175.692 176.094 0.236 0.000 1.117 4 V CA -1.010 61.403 62.300 0.188 0.000 1.014 4 V CB 2.091 34.053 31.823 0.231 0.000 1.057 4 V HN 0.840 nan 8.190 nan 0.000 0.438 5 R N 1.449 122.127 120.500 0.298 0.000 2.532 5 R HA 0.816 5.156 4.340 -0.000 0.000 0.297 5 R C -1.026 175.336 176.300 0.103 0.000 0.984 5 R CA -0.187 56.010 56.100 0.162 0.000 0.884 5 R CB 1.867 32.227 30.300 0.101 0.000 1.182 5 R HN 1.286 nan 8.270 nan 0.000 0.442 6 A N 4.047 126.769 122.820 -0.163 0.000 2.343 6 A HA 0.323 4.643 4.320 -0.000 0.000 0.316 6 A C -1.487 175.874 177.584 -0.372 0.000 1.104 6 A CA -0.669 51.028 52.037 -0.567 0.000 0.768 6 A CB 1.080 19.509 19.000 -0.952 0.000 1.213 6 A HN 0.816 nan 8.150 nan 0.000 0.456 7 H N 3.725 122.545 119.070 -0.416 0.000 2.556 7 H HA 0.572 5.128 4.556 -0.000 0.000 0.310 7 H C -1.644 173.505 175.328 -0.299 0.000 1.057 7 H CA -0.261 55.594 56.048 -0.322 0.000 1.264 7 H CB 0.732 30.368 29.762 -0.210 0.000 1.404 7 H HN 0.460 nan 8.280 nan 0.000 0.462 8 L N 4.547 125.421 121.223 -0.582 0.000 2.334 8 L HA 0.425 4.765 4.340 -0.000 0.000 0.272 8 L C 0.065 176.711 176.870 -0.373 0.000 1.020 8 L CA -0.493 54.119 54.840 -0.381 0.000 0.812 8 L CB 1.450 43.325 42.059 -0.307 0.000 1.264 8 L HN 0.511 nan 8.230 nan 0.000 0.439 9 K N 3.109 123.385 120.400 -0.207 0.000 2.613 9 K HA 0.572 4.892 4.320 -0.000 0.000 0.248 9 K C -1.455 174.992 176.600 -0.255 0.000 0.959 9 K CA -0.334 55.822 56.287 -0.218 0.000 0.855 9 K CB 1.802 34.308 32.500 0.011 0.000 1.143 9 K HN 0.435 nan 8.250 nan 0.000 0.437 10 I N 3.547 123.846 120.570 -0.453 0.000 2.377 10 I HA 0.367 4.537 4.170 -0.000 0.000 0.293 10 I C -0.766 175.041 176.117 -0.516 0.000 0.987 10 I CA -0.873 60.194 61.300 -0.389 0.000 1.185 10 I CB 0.746 38.465 38.000 -0.469 0.000 1.341 10 I HN 0.416 nan 8.210 nan 0.000 0.455 11 Y N 3.427 123.641 120.300 -0.143 0.000 2.587 11 Y HA 0.870 5.420 4.550 -0.000 0.000 0.337 11 Y C 0.810 176.671 175.900 -0.065 0.000 1.065 11 Y CA -0.370 57.675 58.100 -0.092 0.000 1.126 11 Y CB 1.973 40.399 38.460 -0.056 0.000 1.279 11 Y HN 0.771 nan 8.280 nan 0.000 0.489 12 G N 0.720 109.594 108.800 0.123 0.000 2.295 12 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.195 12 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.195 12 G C -1.300 173.630 174.900 0.050 0.000 1.269 12 G CA -1.259 43.887 45.100 0.076 0.000 1.170 12 G HN 0.527 nan 8.290 nan 0.000 0.511 13 R N 1.193 121.725 120.500 0.053 0.000 2.593 13 R HA 0.420 4.760 4.340 -0.000 0.000 0.282 13 R C 1.006 177.357 176.300 0.085 0.000 1.300 13 R CA 0.400 56.533 56.100 0.055 0.000 1.221 13 R CB 0.685 31.015 30.300 0.051 0.000 1.157 13 R HN 0.908 nan 8.270 nan 0.000 0.555 14 V N -1.536 118.413 119.914 0.058 0.000 3.432 14 V HA 0.184 4.304 4.120 -0.000 0.000 0.298 14 V C 0.338 176.484 176.094 0.088 0.000 1.464 14 V CA -0.134 62.218 62.300 0.087 0.000 1.046 14 V CB 0.117 31.836 31.823 -0.174 0.000 0.887 14 V HN 0.405 nan 8.190 nan 0.000 0.441 15 Q N 0.694 120.530 119.800 0.060 0.000 2.301 15 Q HA 0.641 4.981 4.340 -0.000 0.000 0.267 15 Q C 0.855 176.903 176.000 0.079 0.000 1.035 15 Q CA -0.362 55.479 55.803 0.063 0.000 0.856 15 Q CB 1.797 30.547 28.738 0.020 0.000 1.337 15 Q HN 0.613 nan 8.270 nan 0.000 0.450 16 G N 0.377 109.227 108.800 0.084 0.000 2.160 16 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 16 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 16 G C 0.319 175.264 174.900 0.074 0.000 1.008 16 G CA 0.612 45.752 45.100 0.066 0.000 0.724 16 G HN 0.758 nan 8.290 nan 0.000 0.514 17 V N -4.026 115.956 119.914 0.114 0.000 3.276 17 V HA 0.694 4.814 4.120 -0.000 0.000 0.319 17 V C 1.519 177.686 176.094 0.122 0.000 1.476 17 V CA 0.812 63.174 62.300 0.102 0.000 1.097 17 V CB 0.122 32.010 31.823 0.108 0.000 0.988 17 V HN 2.133 nan 8.190 nan 0.000 0.473 18 G N 0.436 109.329 108.800 0.155 0.000 2.176 18 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.252 18 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.252 18 G C 0.214 175.305 174.900 0.317 0.000 1.024 18 G CA 0.635 45.856 45.100 0.203 0.000 0.755 18 G HN 0.568 nan 8.290 nan 0.000 0.507 19 F N 0.575 120.640 119.950 0.192 0.000 2.113 19 F HA 0.060 4.587 4.527 -0.000 0.000 0.297 19 F C 2.756 178.714 175.800 0.264 0.000 1.103 19 F CA 2.064 60.196 58.000 0.219 0.000 1.248 19 F CB -0.234 38.837 39.000 0.119 0.000 0.999 19 F HN 0.261 nan 8.300 nan 0.000 0.475 20 R N -1.383 119.427 120.500 0.516 0.000 2.083 20 R HA -0.262 4.077 4.340 -0.000 0.000 0.237 20 R C 2.155 178.670 176.300 0.359 0.000 1.137 20 R CA 2.069 58.412 56.100 0.405 0.000 0.951 20 R CB -1.214 29.265 30.300 0.298 0.000 0.851 20 R HN 0.480 nan 8.270 nan 0.000 0.434 21 W N 1.377 122.774 121.300 0.163 0.000 2.358 21 W HA -0.171 4.490 4.660 0.001 0.000 0.303 21 W C 2.182 178.722 176.519 0.034 0.000 1.208 21 W CA 1.805 59.205 57.345 0.092 0.000 1.274 21 W CB -0.203 29.296 29.460 0.065 0.000 1.138 21 W HN -0.067 nan 8.180 nan 0.000 0.515 22 S N 0.388 116.236 115.700 0.246 0.000 2.383 22 S HA -0.264 4.206 4.470 -0.000 0.000 0.227 22 S C 1.851 176.218 174.600 -0.389 0.000 1.026 22 S CA 1.599 59.776 58.200 -0.039 0.000 0.981 22 S CB -0.657 62.689 63.200 0.244 0.000 0.818 22 S HN 0.445 nan 8.310 nan 0.000 0.472 23 M N 1.270 120.808 119.600 -0.104 0.000 2.175 23 M HA -0.132 4.347 4.480 -0.000 0.000 0.264 23 M C 2.329 178.240 176.300 -0.648 0.000 1.063 23 M CA 1.378 56.489 55.300 -0.313 0.000 1.119 23 M CB -0.169 32.594 32.600 0.272 0.000 1.377 23 M HN 0.320 nan 8.290 nan 0.000 0.415 24 Q N 0.249 119.789 119.800 -0.435 0.000 2.050 24 Q HA -0.257 4.082 4.340 -0.000 0.000 0.202 24 Q C 2.157 177.812 176.000 -0.575 0.000 0.980 24 Q CA 1.877 57.402 55.803 -0.464 0.000 0.840 24 Q CB -0.200 28.476 28.738 -0.103 0.000 0.898 24 Q HN 0.545 nan 8.270 nan 0.000 0.424 25 R N -0.057 120.029 120.500 -0.691 0.000 2.080 25 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 25 R C 2.091 178.032 176.300 -0.599 0.000 1.137 25 R CA 1.777 57.460 56.100 -0.695 0.000 0.943 25 R CB -0.034 29.701 30.300 -0.942 0.000 0.846 25 R HN 0.279 nan 8.270 nan 0.000 0.431 26 E N 0.253 120.002 120.200 -0.751 0.000 2.110 26 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 26 E C 1.878 178.122 176.600 -0.593 0.000 0.988 26 E CA 1.279 57.218 56.400 -0.769 0.000 0.804 26 E CB -0.287 28.630 29.700 -1.305 0.000 0.745 26 E HN 0.489 nan 8.360 nan 0.000 0.458 27 A N 1.506 123.917 122.820 -0.680 0.000 1.877 27 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 27 A C 2.214 179.597 177.584 -0.336 0.000 1.186 27 A CA 1.534 53.216 52.037 -0.592 0.000 0.620 27 A CB -0.460 17.832 19.000 -1.180 0.000 0.822 27 A HN 0.119 nan 8.150 nan 0.000 0.443 28 R N -0.339 119.974 120.500 -0.311 0.000 2.081 28 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 28 R C 2.236 178.437 176.300 -0.165 0.000 1.131 28 R CA 1.691 57.684 56.100 -0.179 0.000 0.960 28 R CB -0.265 29.934 30.300 -0.167 0.000 0.856 28 R HN 0.509 nan 8.270 nan 0.000 0.436 29 K N 0.445 120.715 120.400 -0.217 0.000 2.057 29 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 29 K C 1.912 178.428 176.600 -0.139 0.000 1.049 29 K CA 1.178 57.360 56.287 -0.175 0.000 0.931 29 K CB -0.041 32.332 32.500 -0.212 0.000 0.714 29 K HN 0.143 nan 8.250 nan 0.000 0.440 30 L N -0.662 120.465 121.223 -0.159 0.000 2.418 30 L HA 0.096 4.436 4.340 -0.000 0.000 0.218 30 L C 0.986 177.814 176.870 -0.071 0.000 1.125 30 L CA 0.399 55.174 54.840 -0.108 0.000 0.835 30 L CB 0.060 42.048 42.059 -0.118 0.000 0.953 30 L HN 0.426 nan 8.230 nan 0.000 0.454 31 G N 0.599 109.353 108.800 -0.075 0.000 2.171 31 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.238 31 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.238 31 G C -0.093 174.805 174.900 -0.004 0.000 1.039 31 G CA -0.042 45.038 45.100 -0.033 0.000 0.759 31 G HN 0.076 nan 8.290 nan 0.000 0.501 32 V N 0.980 120.888 119.914 -0.010 0.000 2.539 32 V HA 0.495 4.615 4.120 -0.000 0.000 0.292 32 V C 0.431 176.630 176.094 0.174 0.000 1.045 32 V CA -1.053 61.281 62.300 0.056 0.000 0.945 32 V CB 1.627 33.462 31.823 0.021 0.000 0.993 32 V HN 0.406 nan 8.190 nan 0.000 0.464 33 N N 2.090 120.894 118.700 0.174 0.000 2.459 33 N HA 0.804 5.544 4.740 -0.000 0.000 0.288 33 N C 0.228 175.807 175.510 0.116 0.000 1.186 33 N CA 0.403 53.558 53.050 0.175 0.000 0.917 33 N CB 2.249 40.785 38.487 0.082 0.000 1.219 33 N HN 1.007 nan 8.380 nan 0.000 0.525 34 G N -0.339 108.397 108.800 -0.106 0.000 2.250 34 G HA2 0.041 4.001 3.960 -0.000 0.000 0.252 34 G HA3 0.041 4.001 3.960 -0.000 0.000 0.252 34 G C -2.113 172.291 174.900 -0.827 0.000 1.325 34 G CA -0.582 44.278 45.100 -0.400 0.000 1.091 34 G HN 0.626 nan 8.290 nan 0.000 0.476 35 W N -1.738 118.985 121.300 -0.962 0.000 3.025 35 W HA 0.798 5.458 4.660 -0.001 0.000 0.343 35 W C -1.543 174.678 176.519 -0.497 0.000 1.246 35 W CA -0.606 56.199 57.345 -0.900 0.000 1.178 35 W CB 1.122 30.338 29.460 -0.407 0.000 1.463 35 W HN 1.261 nan 8.180 nan 0.000 0.578 36 V N 2.071 122.132 119.914 0.246 0.000 3.012 36 V HA 0.841 4.961 4.120 -0.000 0.000 0.307 36 V C -1.063 175.226 176.094 0.324 0.000 1.166 36 V CA -0.874 61.620 62.300 0.323 0.000 0.974 36 V CB 2.325 34.387 31.823 0.398 0.000 1.040 36 V HN 0.860 nan 8.190 nan 0.000 0.428 37 R N 3.095 123.739 120.500 0.240 0.000 2.690 37 R HA 0.476 4.815 4.340 -0.000 0.000 0.269 37 R C -1.563 174.769 176.300 0.054 0.000 1.037 37 R CA -0.815 55.367 56.100 0.136 0.000 0.877 37 R CB 1.317 31.674 30.300 0.095 0.000 1.255 37 R HN 0.672 nan 8.270 nan 0.000 0.467 38 N N 1.064 119.780 118.700 0.026 0.000 2.499 38 N HA 0.343 5.083 4.740 -0.000 0.000 0.281 38 N C -0.739 174.759 175.510 -0.020 0.000 1.098 38 N CA -0.541 52.500 53.050 -0.015 0.000 0.979 38 N CB 1.174 39.663 38.487 0.002 0.000 1.121 38 N HN 0.230 nan 8.380 nan 0.000 0.466 39 L N 2.958 124.154 121.223 -0.044 0.000 2.334 39 L HA 0.413 4.753 4.340 -0.000 0.000 0.270 39 L C -1.226 175.630 176.870 -0.024 0.000 1.018 39 L CA -1.885 52.937 54.840 -0.031 0.000 0.811 39 L CB 1.820 43.854 42.059 -0.040 0.000 1.271 39 L HN 0.446 nan 8.230 nan 0.000 0.443 40 P HA -0.164 nan 4.420 nan 0.000 0.225 40 P C 0.350 177.651 177.300 0.001 0.000 1.148 40 P CA 1.018 64.116 63.100 -0.004 0.000 0.779 40 P CB 0.016 31.716 31.700 -0.000 0.000 0.780 41 D N -1.189 119.212 120.400 0.002 0.000 2.328 41 D HA 0.086 4.726 4.640 -0.000 0.000 0.226 41 D C 1.430 177.738 176.300 0.013 0.000 1.066 41 D CA 0.359 54.371 54.000 0.020 0.000 0.861 41 D CB -0.838 39.989 40.800 0.046 0.000 0.912 41 D HN 0.237 nan 8.370 nan 0.000 0.521 42 G N 0.080 108.871 108.800 -0.015 0.000 2.176 42 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 42 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 42 G C 0.461 175.310 174.900 -0.085 0.000 0.979 42 G CA 0.547 45.631 45.100 -0.026 0.000 0.641 42 G HN 0.821 nan 8.290 nan 0.000 0.530 43 S N -1.197 114.406 115.700 -0.161 0.000 2.713 43 S HA 0.826 5.296 4.470 -0.000 0.000 0.277 43 S C -0.046 174.363 174.600 -0.318 0.000 1.168 43 S CA -0.245 57.737 58.200 -0.364 0.000 0.994 43 S CB 2.628 65.398 63.200 -0.716 0.000 1.054 43 S HN 0.990 nan 8.310 nan 0.000 0.555 44 V N 0.875 120.535 119.914 -0.424 0.000 2.555 44 V HA 0.581 4.701 4.120 -0.000 0.000 0.302 44 V C -0.290 175.617 176.094 -0.312 0.000 1.038 44 V CA -0.619 61.475 62.300 -0.343 0.000 0.887 44 V CB 1.492 33.008 31.823 -0.511 0.000 0.991 44 V HN 1.000 nan 8.190 nan 0.000 0.434 45 E N 2.620 122.719 120.200 -0.168 0.000 2.222 45 E HA 0.815 5.165 4.350 -0.000 0.000 0.267 45 E C -1.006 175.488 176.600 -0.177 0.000 0.884 45 E CA -0.556 55.744 56.400 -0.167 0.000 0.764 45 E CB 2.128 31.837 29.700 0.014 0.000 1.169 45 E HN 0.900 nan 8.360 nan 0.000 0.413 46 A N 2.758 125.286 122.820 -0.486 0.000 2.606 46 A HA 0.609 4.929 4.320 -0.000 0.000 0.293 46 A C -1.661 175.337 177.584 -0.976 0.000 1.082 46 A CA -0.587 51.070 52.037 -0.634 0.000 0.685 46 A CB 1.945 20.812 19.000 -0.220 0.000 1.284 46 A HN 0.355 nan 8.150 nan 0.000 0.408 47 V N 1.609 120.813 119.914 -1.184 0.000 2.487 47 V HA 0.549 4.669 4.120 -0.000 0.000 0.298 47 V C -1.290 174.515 176.094 -0.483 0.000 1.028 47 V CA -0.366 61.387 62.300 -0.911 0.000 0.860 47 V CB 1.270 32.366 31.823 -1.211 0.000 0.991 47 V HN 0.687 nan 8.190 nan 0.000 0.427 48 L N 4.695 125.771 121.223 -0.245 0.000 2.341 48 L HA 0.673 5.013 4.340 -0.000 0.000 0.278 48 L C -0.232 176.627 176.870 -0.018 0.000 1.005 48 L CA -0.157 54.658 54.840 -0.041 0.000 0.818 48 L CB 1.698 43.754 42.059 -0.005 0.000 1.259 48 L HN 0.675 nan 8.230 nan 0.000 0.418 49 E N 1.150 121.372 120.200 0.037 0.000 2.290 49 E HA 0.745 5.095 4.350 -0.000 0.000 0.274 49 E C -0.543 176.102 176.600 0.075 0.000 0.889 49 E CA -0.383 56.052 56.400 0.057 0.000 0.760 49 E CB 2.185 31.906 29.700 0.035 0.000 1.206 49 E HN 0.751 nan 8.360 nan 0.000 0.419 50 G N 2.923 111.773 108.800 0.083 0.000 2.368 50 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.269 50 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.269 50 G C -1.454 173.488 174.900 0.070 0.000 1.291 50 G CA -0.919 44.222 45.100 0.068 0.000 0.903 50 G HN 0.490 nan 8.290 nan 0.000 0.483 51 D N 1.541 121.972 120.400 0.052 0.000 2.425 51 D HA 0.187 4.827 4.640 -0.000 0.000 0.247 51 D C 1.796 178.131 176.300 0.059 0.000 1.147 51 D CA 0.555 54.581 54.000 0.043 0.000 0.879 51 D CB 1.366 42.182 40.800 0.027 0.000 1.179 51 D HN 0.669 nan 8.370 nan 0.000 0.456 52 E N 2.006 122.237 120.200 0.051 0.000 2.147 52 E HA -0.309 4.041 4.350 -0.000 0.000 0.199 52 E C 1.346 177.984 176.600 0.064 0.000 1.005 52 E CA 1.160 57.595 56.400 0.059 0.000 0.810 52 E CB -0.035 29.656 29.700 -0.015 0.000 0.736 52 E HN 0.578 nan 8.360 nan 0.000 0.460 53 E N 0.760 120.983 120.200 0.039 0.000 2.077 53 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 53 E C 2.277 178.907 176.600 0.049 0.000 0.989 53 E CA 0.959 57.381 56.400 0.037 0.000 0.800 53 E CB 0.179 29.891 29.700 0.020 0.000 0.746 53 E HN 0.166 nan 8.360 nan 0.000 0.452 54 R N 0.044 120.572 120.500 0.045 0.000 2.073 54 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 54 R C 2.437 178.772 176.300 0.060 0.000 1.120 54 R CA 0.914 57.036 56.100 0.037 0.000 0.967 54 R CB -0.839 29.475 30.300 0.023 0.000 0.862 54 R HN 0.180 nan 8.270 nan 0.000 0.436 55 V N 1.823 121.794 119.914 0.096 0.000 2.343 55 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 55 V C 2.218 178.411 176.094 0.164 0.000 1.051 55 V CA 1.760 64.140 62.300 0.134 0.000 1.036 55 V CB -0.448 31.498 31.823 0.205 0.000 0.654 55 V HN 0.346 nan 8.190 nan 0.000 0.451 56 E N 0.150 120.461 120.200 0.186 0.000 2.110 56 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 56 E C 2.313 179.002 176.600 0.149 0.000 0.988 56 E CA 1.283 57.798 56.400 0.192 0.000 0.804 56 E CB -0.330 29.460 29.700 0.152 0.000 0.745 56 E HN 0.608 nan 8.360 nan 0.000 0.458 57 A N 0.987 123.874 122.820 0.112 0.000 1.933 57 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 57 A C 2.130 179.799 177.584 0.143 0.000 1.175 57 A CA 1.009 53.108 52.037 0.103 0.000 0.628 57 A CB -0.416 18.619 19.000 0.059 0.000 0.814 57 A HN 0.220 nan 8.150 nan 0.000 0.444 58 L N -0.286 121.010 121.223 0.121 0.000 2.156 58 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 58 L C 2.155 179.176 176.870 0.251 0.000 1.095 58 L CA 1.316 56.249 54.840 0.155 0.000 0.770 58 L CB -0.319 41.765 42.059 0.041 0.000 0.914 58 L HN 0.423 nan 8.230 nan 0.000 0.439 59 I N -0.778 119.905 120.570 0.189 0.000 2.179 59 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 59 I C 2.442 178.712 176.117 0.255 0.000 1.088 59 I CA 1.339 62.748 61.300 0.183 0.000 1.357 59 I CB -1.057 37.047 38.000 0.172 0.000 1.051 59 I HN 0.402 nan 8.210 nan 0.000 0.409 60 G N 0.167 109.112 108.800 0.243 0.000 2.446 60 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 60 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 60 G C 1.426 176.451 174.900 0.208 0.000 1.168 60 G CA 0.722 45.956 45.100 0.223 0.000 0.771 60 G HN 0.556 nan 8.290 nan 0.000 0.551 61 W N 1.935 123.279 121.300 0.074 0.000 2.338 61 W HA 0.018 4.679 4.660 0.002 0.000 0.304 61 W C 2.613 179.163 176.519 0.051 0.000 1.212 61 W CA 2.147 59.511 57.345 0.032 0.000 1.264 61 W CB -0.223 29.222 29.460 -0.025 0.000 1.142 61 W HN 0.244 nan 8.180 nan 0.000 0.512 62 A N -0.765 122.022 122.820 -0.056 0.000 2.131 62 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 62 A C 1.719 179.150 177.584 -0.254 0.000 1.158 62 A CA 1.722 53.626 52.037 -0.221 0.000 0.665 62 A CB -1.163 17.887 19.000 0.084 0.000 0.795 62 A HN 0.594 nan 8.150 nan 0.000 0.460 63 H N -2.088 116.878 119.070 -0.173 0.000 2.535 63 H HA 0.013 4.568 4.556 -0.000 0.000 0.273 63 H C 2.105 177.322 175.328 -0.186 0.000 0.983 63 H CA 1.609 57.591 56.048 -0.110 0.000 1.238 63 H CB 0.401 30.131 29.762 -0.054 0.000 1.412 63 H HN 0.686 nan 8.280 nan 0.000 0.562 64 Q N 0.142 119.771 119.800 -0.285 0.000 2.389 64 Q HA 0.214 4.554 4.340 -0.000 0.000 0.201 64 Q C 0.753 176.410 176.000 -0.572 0.000 0.956 64 Q CA 1.053 56.650 55.803 -0.343 0.000 0.871 64 Q CB 0.423 28.965 28.738 -0.326 0.000 0.990 64 Q HN 0.427 nan 8.270 nan 0.000 0.554 65 G N 0.835 108.881 108.800 -1.255 0.000 2.804 65 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.230 65 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.230 65 G C -2.340 172.175 174.900 -0.642 0.000 1.386 65 G CA -0.308 43.881 45.100 -1.518 0.000 0.875 65 G HN 0.418 nan 8.290 nan 0.000 0.557 66 P HA 0.198 nan 4.420 nan 0.000 0.270 66 P C -1.803 175.449 177.300 -0.080 0.000 1.223 66 P CA -0.613 62.447 63.100 -0.068 0.000 0.785 66 P CB 0.192 31.887 31.700 -0.009 0.000 0.923 67 P HA -0.193 nan 4.420 nan 0.000 0.219 67 P C 1.576 178.868 177.300 -0.012 0.000 1.161 67 P CA 1.512 64.608 63.100 -0.007 0.000 0.909 67 P CB -0.117 31.592 31.700 0.015 0.000 0.793 68 L N -2.459 118.763 121.223 -0.001 0.000 2.554 68 L HA 0.143 4.483 4.340 -0.000 0.000 0.226 68 L C 1.068 177.950 176.870 0.020 0.000 1.137 68 L CA 0.258 55.105 54.840 0.011 0.000 0.863 68 L CB -1.814 40.258 42.059 0.022 0.000 0.985 68 L HN -0.114 nan 8.230 nan 0.000 0.451 69 A N 0.554 123.374 122.820 0.001 0.000 2.371 69 A HA 0.348 4.668 4.320 -0.000 0.000 0.257 69 A C 0.590 178.191 177.584 0.029 0.000 1.089 69 A CA -0.196 51.867 52.037 0.044 0.000 0.794 69 A CB 0.248 19.257 19.000 0.015 0.000 1.029 69 A HN 0.316 nan 8.150 nan 0.000 0.488 70 R N 2.810 123.347 120.500 0.062 0.000 2.487 70 R HA 0.444 4.784 4.340 -0.000 0.000 0.288 70 R C -1.817 174.519 176.300 0.060 0.000 1.394 70 R CA -0.315 55.811 56.100 0.043 0.000 1.155 70 R CB 0.948 31.268 30.300 0.035 0.000 1.156 70 R HN 0.510 nan 8.270 nan 0.000 0.553 71 V N 4.056 124.006 119.914 0.060 0.000 2.455 71 V HA 0.085 4.205 4.120 -0.000 0.000 0.273 71 V C 1.439 177.572 176.094 0.065 0.000 1.045 71 V CA 0.259 62.593 62.300 0.057 0.000 0.976 71 V CB 1.343 33.183 31.823 0.029 0.000 0.993 71 V HN 0.878 nan 8.190 nan 0.000 0.475 72 T N 2.281 116.877 114.554 0.070 0.000 3.014 72 T HA 0.214 4.564 4.350 -0.000 0.000 0.250 72 T C 0.534 175.283 174.700 0.082 0.000 1.060 72 T CA -0.074 62.068 62.100 0.070 0.000 1.040 72 T CB 0.157 69.056 68.868 0.053 0.000 0.971 72 T HN 0.723 nan 8.240 nan 0.000 0.497 73 R N -0.654 119.905 120.500 0.098 0.000 2.664 73 R HA 0.627 4.967 4.340 -0.000 0.000 0.260 73 R C -2.680 173.684 176.300 0.107 0.000 1.062 73 R CA -0.885 55.279 56.100 0.107 0.000 0.902 73 R CB 1.321 31.648 30.300 0.044 0.000 1.258 73 R HN 0.006 nan 8.270 nan 0.000 0.465 74 V N 1.925 121.887 119.914 0.080 0.000 2.638 74 V HA 0.405 4.525 4.120 -0.000 0.000 0.306 74 V C -0.747 175.389 176.094 0.070 0.000 1.052 74 V CA -0.686 61.612 62.300 -0.003 0.000 0.885 74 V CB 1.988 33.646 31.823 -0.275 0.000 0.999 74 V HN 0.780 nan 8.190 nan 0.000 0.424 75 E N 3.194 123.440 120.200 0.077 0.000 2.145 75 E HA 0.633 4.983 4.350 -0.000 0.000 0.270 75 E C -1.277 175.323 176.600 -0.000 0.000 0.906 75 E CA -0.485 55.956 56.400 0.068 0.000 0.761 75 E CB 2.517 32.288 29.700 0.119 0.000 1.116 75 E HN 0.423 nan 8.360 nan 0.000 0.408 76 V N 3.016 122.913 119.914 -0.029 0.000 2.667 76 V HA 0.445 4.565 4.120 -0.000 0.000 0.308 76 V C -0.420 175.577 176.094 -0.161 0.000 1.048 76 V CA -0.784 61.415 62.300 -0.168 0.000 0.928 76 V CB 1.891 33.562 31.823 -0.253 0.000 1.004 76 V HN 0.516 nan 8.190 nan 0.000 0.444 77 K N 2.983 123.228 120.400 -0.259 0.000 2.578 77 K HA 0.419 4.739 4.320 -0.000 0.000 0.250 77 K C -1.810 174.641 176.600 -0.249 0.000 0.955 77 K CA -0.343 55.862 56.287 -0.137 0.000 0.825 77 K CB 0.960 33.439 32.500 -0.036 0.000 1.151 77 K HN 0.535 nan 8.250 nan 0.000 0.432 78 W N 3.437 124.762 121.300 0.041 0.000 2.316 78 W HA 0.399 5.058 4.660 -0.001 0.000 0.311 78 W C 0.164 176.697 176.519 0.024 0.000 1.217 78 W CA -0.125 57.240 57.345 0.033 0.000 1.199 78 W CB 1.043 30.519 29.460 0.026 0.000 1.202 78 W HN 0.519 nan 8.180 nan 0.000 0.528 79 E N 0.524 120.866 120.200 0.236 0.000 2.450 79 E HA 0.204 4.553 4.350 -0.000 0.000 0.272 79 E C -1.277 175.406 176.600 0.138 0.000 0.967 79 E CA -1.367 55.117 56.400 0.140 0.000 0.818 79 E CB 1.481 31.224 29.700 0.071 0.000 1.401 79 E HN 0.343 nan 8.360 nan 0.000 0.450 80 Q N 1.518 121.373 119.800 0.092 0.000 2.286 80 Q HA 0.222 4.562 4.340 -0.000 0.000 0.257 80 Q C -2.314 173.730 176.000 0.072 0.000 0.941 80 Q CA -1.846 54.003 55.803 0.077 0.000 0.912 80 Q CB 0.539 29.311 28.738 0.055 0.000 1.192 80 Q HN 0.098 nan 8.270 nan 0.000 0.410 81 P HA -0.081 nan 4.420 nan 0.000 0.266 81 P C -0.713 176.619 177.300 0.052 0.000 1.193 81 P CA 0.533 63.671 63.100 0.064 0.000 0.770 81 P CB 0.493 32.230 31.700 0.061 0.000 0.836 82 K N 1.578 122.009 120.400 0.052 0.000 2.402 82 K HA 0.278 4.598 4.320 -0.000 0.000 0.204 82 K C 0.890 177.517 176.600 0.044 0.000 1.056 82 K CA 0.382 56.698 56.287 0.049 0.000 1.069 82 K CB 0.524 33.060 32.500 0.059 0.000 0.888 82 K HN 0.758 nan 8.250 nan 0.000 0.546 83 G N 2.401 111.227 108.800 0.043 0.000 2.140 83 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.211 83 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.211 83 G C -0.375 174.549 174.900 0.040 0.000 1.013 83 G CA -0.430 44.693 45.100 0.038 0.000 0.705 83 G HN 0.154 nan 8.290 nan 0.000 0.508 84 E N 0.256 120.483 120.200 0.045 0.000 2.481 84 E HA 0.263 4.613 4.350 -0.000 0.000 0.263 84 E C 0.403 177.028 176.600 0.041 0.000 0.992 84 E CA 0.672 57.100 56.400 0.047 0.000 0.938 84 E CB 0.559 30.280 29.700 0.036 0.000 0.933 84 E HN 0.532 nan 8.360 nan 0.000 0.453 85 K N 0.606 121.030 120.400 0.040 0.000 2.578 85 K HA 0.513 4.833 4.320 -0.000 0.000 0.250 85 K C -0.240 176.386 176.600 0.043 0.000 0.955 85 K CA -0.248 56.062 56.287 0.039 0.000 0.825 85 K CB 2.051 34.569 32.500 0.031 0.000 1.151 85 K HN 0.741 nan 8.250 nan 0.000 0.432 86 G N 1.966 110.801 108.800 0.059 0.000 2.733 86 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.686 86 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.686 86 G C -1.467 173.502 174.900 0.115 0.000 1.373 86 G CA -0.928 44.220 45.100 0.080 0.000 0.838 86 G HN 0.414 nan 8.290 nan 0.000 0.588 87 F N 2.463 122.416 119.950 0.004 0.000 2.426 87 F HA 0.776 5.303 4.527 -0.001 0.000 0.348 87 F C 0.777 176.596 175.800 0.032 0.000 1.124 87 F CA -0.732 57.277 58.000 0.015 0.000 1.008 87 F CB 1.163 40.144 39.000 -0.032 0.000 1.139 87 F HN 0.818 nan 8.300 nan 0.000 0.452 88 R N 5.603 126.038 120.500 -0.108 0.000 2.892 88 R HA 0.735 5.075 4.340 -0.000 0.000 0.265 88 R C -1.694 174.643 176.300 0.062 0.000 1.025 88 R CA -0.940 55.186 56.100 0.042 0.000 0.982 88 R CB 1.772 32.079 30.300 0.011 0.000 1.185 88 R HN 0.623 nan 8.270 nan 0.000 0.484 89 I N 3.081 123.726 120.570 0.125 0.000 2.304 89 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 89 I C 0.412 176.567 176.117 0.063 0.000 1.018 89 I CA -0.867 60.520 61.300 0.145 0.000 1.260 89 I CB 1.539 39.643 38.000 0.174 0.000 1.390 89 I HN 0.543 nan 8.210 nan 0.000 0.475 90 V N 3.692 123.623 119.914 0.030 0.000 3.229 90 V HA 0.949 5.069 4.120 -0.000 0.000 0.310 90 V C 0.104 176.161 176.094 -0.061 0.000 1.206 90 V CA -0.592 61.664 62.300 -0.073 0.000 1.051 90 V CB 1.611 33.282 31.823 -0.252 0.000 1.183 90 V HN 0.702 nan 8.190 nan 0.000 0.466 91 A N 0.000 122.756 122.820 -0.107 0.000 2.254 91 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 91 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 91 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486