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_E 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 0.000 177.590 177.584 0.011 0.000 1.274 2 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 3 I N 1.684 122.266 120.570 0.020 0.000 2.371 3 I HA 0.483 4.653 4.170 0.000 0.000 0.290 3 I C 0.128 176.278 176.117 0.055 0.000 1.028 3 I CA -0.554 60.769 61.300 0.038 0.000 1.345 3 I CB 1.338 39.359 38.000 0.036 0.000 1.407 3 I HN 0.644 nan 8.210 nan 0.000 0.501 4 V N 3.958 123.927 119.914 0.092 0.000 3.074 4 V HA 0.683 4.803 4.120 0.000 0.000 0.314 4 V C -0.578 175.633 176.094 0.196 0.000 1.117 4 V CA -1.004 61.391 62.300 0.158 0.000 1.014 4 V CB 2.089 34.031 31.823 0.198 0.000 1.057 4 V HN 0.842 nan 8.190 nan 0.000 0.438 5 R N 1.401 122.050 120.500 0.248 0.000 2.532 5 R HA 0.820 5.160 4.340 0.000 0.000 0.297 5 R C -1.026 175.354 176.300 0.134 0.000 0.984 5 R CA -0.191 55.998 56.100 0.150 0.000 0.884 5 R CB 1.871 32.223 30.300 0.088 0.000 1.182 5 R HN 1.286 nan 8.270 nan 0.000 0.442 6 A N 3.990 126.774 122.820 -0.060 0.000 2.343 6 A HA 0.309 4.629 4.320 0.000 0.000 0.316 6 A C -1.505 175.934 177.584 -0.241 0.000 1.104 6 A CA -0.654 51.159 52.037 -0.373 0.000 0.768 6 A CB 0.960 19.552 19.000 -0.679 0.000 1.213 6 A HN 0.903 nan 8.150 nan 0.000 0.456 7 H N 3.326 122.180 119.070 -0.361 0.000 2.556 7 H HA 0.561 5.117 4.556 0.000 0.000 0.310 7 H C -1.504 173.653 175.328 -0.285 0.000 1.057 7 H CA -0.623 55.248 56.048 -0.294 0.000 1.264 7 H CB 0.610 30.255 29.762 -0.194 0.000 1.404 7 H HN 0.457 nan 8.280 nan 0.000 0.462 8 L N 4.690 125.695 121.223 -0.363 0.000 2.334 8 L HA 0.401 4.741 4.340 0.000 0.000 0.272 8 L C -0.362 176.240 176.870 -0.447 0.000 1.020 8 L CA -0.464 54.143 54.840 -0.388 0.000 0.812 8 L CB 1.714 43.623 42.059 -0.249 0.000 1.264 8 L HN 0.614 nan 8.230 nan 0.000 0.439 9 K N 2.968 123.138 120.400 -0.384 0.000 2.613 9 K HA 0.576 4.896 4.320 0.000 0.000 0.248 9 K C -1.484 174.801 176.600 -0.526 0.000 0.959 9 K CA -0.354 55.664 56.287 -0.448 0.000 0.855 9 K CB 1.620 33.926 32.500 -0.323 0.000 1.143 9 K HN 0.405 nan 8.250 nan 0.000 0.437 10 I N 3.790 123.979 120.570 -0.635 0.000 2.354 10 I HA 0.364 4.534 4.170 0.000 0.000 0.292 10 I C -0.799 174.914 176.117 -0.673 0.000 0.989 10 I CA -0.790 60.191 61.300 -0.532 0.000 1.188 10 I CB 0.743 38.455 38.000 -0.481 0.000 1.342 10 I HN 0.426 nan 8.210 nan 0.000 0.457 11 Y N 3.554 123.768 120.300 -0.143 0.000 2.598 11 Y HA 0.890 5.440 4.550 0.000 0.000 0.340 11 Y C 0.817 176.674 175.900 -0.073 0.000 1.038 11 Y CA -0.470 57.571 58.100 -0.100 0.000 1.100 11 Y CB 1.930 40.350 38.460 -0.067 0.000 1.281 11 Y HN 0.771 nan 8.280 nan 0.000 0.488 12 G N 1.058 109.928 108.800 0.117 0.000 2.295 12 G HA2 -0.072 3.888 3.960 0.000 0.000 0.195 12 G HA3 -0.072 3.888 3.960 0.000 0.000 0.195 12 G C -1.341 173.583 174.900 0.039 0.000 1.269 12 G CA -0.971 44.169 45.100 0.067 0.000 1.170 12 G HN 0.738 nan 8.290 nan 0.000 0.511 13 R N 0.578 121.103 120.500 0.042 0.000 2.870 13 R HA 0.544 4.884 4.340 0.000 0.000 0.254 13 R C 1.040 177.378 176.300 0.063 0.000 1.392 13 R CA 0.807 56.934 56.100 0.044 0.000 1.322 13 R CB 0.248 30.575 30.300 0.045 0.000 1.205 13 R HN 1.531 nan 8.270 nan 0.000 0.597 14 V N -0.481 119.448 119.914 0.025 0.000 3.432 14 V HA 0.335 4.455 4.120 0.000 0.000 0.298 14 V C 0.203 176.310 176.094 0.021 0.000 1.464 14 V CA -0.064 62.239 62.300 0.006 0.000 1.046 14 V CB -0.234 31.434 31.823 -0.258 0.000 0.887 14 V HN 0.498 nan 8.190 nan 0.000 0.441 15 Q N 0.559 120.379 119.800 0.033 0.000 2.348 15 Q HA 0.642 4.983 4.340 0.000 0.000 0.271 15 Q C 0.846 176.890 176.000 0.074 0.000 1.067 15 Q CA -0.261 55.572 55.803 0.050 0.000 0.839 15 Q CB 1.817 30.564 28.738 0.015 0.000 1.354 15 Q HN 0.647 nan 8.270 nan 0.000 0.447 16 G N 0.414 109.265 108.800 0.085 0.000 2.176 16 G HA2 -0.245 3.715 3.960 0.000 0.000 0.252 16 G HA3 -0.245 3.715 3.960 0.000 0.000 0.252 16 G C 0.295 175.244 174.900 0.082 0.000 1.024 16 G CA 0.625 45.768 45.100 0.071 0.000 0.755 16 G HN 0.775 nan 8.290 nan 0.000 0.507 17 V N -4.025 115.965 119.914 0.127 0.000 3.252 17 V HA 0.690 4.810 4.120 0.000 0.000 0.320 17 V C 1.534 177.723 176.094 0.158 0.000 1.459 17 V CA 0.909 63.285 62.300 0.127 0.000 1.095 17 V CB 0.161 32.069 31.823 0.142 0.000 0.997 17 V HN 2.153 nan 8.190 nan 0.000 0.469 18 G N 0.486 109.399 108.800 0.187 0.000 2.160 18 G HA2 -0.349 3.611 3.960 0.000 0.000 0.244 18 G HA3 -0.349 3.611 3.960 0.000 0.000 0.244 18 G C 0.211 175.326 174.900 0.358 0.000 1.022 18 G CA 0.624 45.870 45.100 0.243 0.000 0.741 18 G HN 0.604 nan 8.290 nan 0.000 0.508 19 F N 0.601 120.678 119.950 0.211 0.000 2.113 19 F HA 0.063 4.590 4.527 -0.000 0.000 0.297 19 F C 2.748 178.713 175.800 0.274 0.000 1.103 19 F CA 2.116 60.257 58.000 0.235 0.000 1.248 19 F CB -0.196 38.890 39.000 0.142 0.000 0.999 19 F HN 0.253 nan 8.300 nan 0.000 0.475 20 R N -1.323 119.505 120.500 0.547 0.000 2.083 20 R HA -0.257 4.083 4.340 0.000 0.000 0.237 20 R C 2.132 178.652 176.300 0.365 0.000 1.137 20 R CA 2.026 58.386 56.100 0.434 0.000 0.951 20 R CB -1.223 29.270 30.300 0.322 0.000 0.851 20 R HN 0.482 nan 8.270 nan 0.000 0.434 21 W N 1.423 122.829 121.300 0.177 0.000 2.335 21 W HA -0.167 4.493 4.660 0.000 0.000 0.311 21 W C 2.174 178.724 176.519 0.052 0.000 1.213 21 W CA 1.770 59.179 57.345 0.107 0.000 1.274 21 W CB -0.249 29.260 29.460 0.081 0.000 1.148 21 W HN -0.077 nan 8.180 nan 0.000 0.498 22 S N 0.330 116.126 115.700 0.161 0.000 2.383 22 S HA -0.245 4.225 4.470 0.000 0.000 0.227 22 S C 1.839 176.181 174.600 -0.430 0.000 1.026 22 S CA 1.557 59.692 58.200 -0.108 0.000 0.981 22 S CB -0.619 62.720 63.200 0.232 0.000 0.818 22 S HN 0.434 nan 8.310 nan 0.000 0.472 23 M N 1.284 120.766 119.600 -0.196 0.000 2.175 23 M HA -0.127 4.353 4.480 0.000 0.000 0.264 23 M C 2.315 178.247 176.300 -0.614 0.000 1.063 23 M CA 1.378 56.430 55.300 -0.414 0.000 1.119 23 M CB -0.163 32.533 32.600 0.161 0.000 1.377 23 M HN 0.290 nan 8.290 nan 0.000 0.415 24 Q N 0.223 119.824 119.800 -0.331 0.000 2.050 24 Q HA -0.259 4.081 4.340 0.000 0.000 0.202 24 Q C 2.180 177.903 176.000 -0.461 0.000 0.980 24 Q CA 1.889 57.530 55.803 -0.270 0.000 0.840 24 Q CB -0.216 28.539 28.738 0.028 0.000 0.898 24 Q HN 0.559 nan 8.270 nan 0.000 0.424 25 R N 0.097 120.233 120.500 -0.607 0.000 2.080 25 R HA -0.216 4.124 4.340 0.000 0.000 0.236 25 R C 2.060 178.021 176.300 -0.565 0.000 1.137 25 R CA 1.913 57.638 56.100 -0.624 0.000 0.943 25 R CB -0.160 29.632 30.300 -0.847 0.000 0.846 25 R HN 0.168 nan 8.270 nan 0.000 0.431 26 E N 0.135 119.891 120.200 -0.739 0.000 2.110 26 E HA -0.127 4.223 4.350 0.000 0.000 0.193 26 E C 1.704 177.931 176.600 -0.621 0.000 0.988 26 E CA 1.610 57.531 56.400 -0.799 0.000 0.804 26 E CB -0.207 28.636 29.700 -1.429 0.000 0.745 26 E HN 0.489 nan 8.360 nan 0.000 0.458 27 A N 0.531 122.938 122.820 -0.689 0.000 1.877 27 A HA -0.200 4.120 4.320 0.000 0.000 0.216 27 A C 2.153 179.532 177.584 -0.342 0.000 1.186 27 A CA 1.713 53.387 52.037 -0.605 0.000 0.620 27 A CB -0.444 17.881 19.000 -1.125 0.000 0.822 27 A HN 0.167 nan 8.150 nan 0.000 0.443 28 R N -0.355 119.969 120.500 -0.293 0.000 2.091 28 R HA -0.153 4.187 4.340 0.000 0.000 0.238 28 R C 2.407 178.610 176.300 -0.161 0.000 1.136 28 R CA 1.684 57.684 56.100 -0.167 0.000 0.959 28 R CB -0.331 29.877 30.300 -0.152 0.000 0.856 28 R HN 0.661 nan 8.270 nan 0.000 0.437 29 K N 1.257 121.529 120.400 -0.213 0.000 2.057 29 K HA -0.143 4.177 4.320 0.000 0.000 0.207 29 K C 1.807 178.320 176.600 -0.144 0.000 1.049 29 K CA 1.374 57.556 56.287 -0.175 0.000 0.931 29 K CB -0.031 32.340 32.500 -0.215 0.000 0.714 29 K HN 0.166 nan 8.250 nan 0.000 0.440 30 L N -0.357 120.763 121.223 -0.172 0.000 2.418 30 L HA 0.142 4.482 4.340 0.000 0.000 0.218 30 L C 1.070 177.888 176.870 -0.087 0.000 1.125 30 L CA 0.484 55.250 54.840 -0.124 0.000 0.835 30 L CB 0.025 41.998 42.059 -0.143 0.000 0.953 30 L HN 0.588 nan 8.230 nan 0.000 0.454 31 G N 0.763 109.508 108.800 -0.091 0.000 2.171 31 G HA2 -0.212 3.749 3.960 0.000 0.000 0.238 31 G HA3 -0.212 3.749 3.960 0.000 0.000 0.238 31 G C -0.074 174.812 174.900 -0.025 0.000 1.039 31 G CA -0.033 45.038 45.100 -0.047 0.000 0.759 31 G HN 0.085 nan 8.290 nan 0.000 0.501 32 V N 0.902 120.789 119.914 -0.045 0.000 2.539 32 V HA 0.520 4.640 4.120 0.000 0.000 0.292 32 V C 0.342 176.509 176.094 0.122 0.000 1.045 32 V CA -1.102 61.202 62.300 0.006 0.000 0.945 32 V CB 1.627 33.412 31.823 -0.064 0.000 0.993 32 V HN 0.400 nan 8.190 nan 0.000 0.464 33 N N 2.107 120.905 118.700 0.163 0.000 2.459 33 N HA 0.827 5.567 4.740 0.000 0.000 0.288 33 N C 0.259 175.908 175.510 0.232 0.000 1.186 33 N CA 0.412 53.586 53.050 0.207 0.000 0.917 33 N CB 2.151 40.699 38.487 0.100 0.000 1.219 33 N HN 1.033 nan 8.380 nan 0.000 0.525 34 G N -0.574 108.256 108.800 0.051 0.000 2.250 34 G HA2 0.051 4.011 3.960 0.000 0.000 0.252 34 G HA3 0.051 4.011 3.960 0.000 0.000 0.252 34 G C -2.076 172.391 174.900 -0.721 0.000 1.325 34 G CA -0.549 44.417 45.100 -0.223 0.000 1.091 34 G HN 0.616 nan 8.290 nan 0.000 0.476 35 W N -1.733 119.045 121.300 -0.870 0.000 3.025 35 W HA 0.801 5.461 4.660 -0.000 0.000 0.343 35 W C -1.521 174.730 176.519 -0.447 0.000 1.246 35 W CA -0.608 56.179 57.345 -0.931 0.000 1.178 35 W CB 1.114 30.325 29.460 -0.415 0.000 1.463 35 W HN 1.257 nan 8.180 nan 0.000 0.578 36 V N 2.006 122.081 119.914 0.267 0.000 3.049 36 V HA 0.850 4.971 4.120 0.000 0.000 0.309 36 V C -1.143 175.178 176.094 0.379 0.000 1.148 36 V CA -0.902 61.641 62.300 0.405 0.000 0.990 36 V CB 2.393 34.494 31.823 0.463 0.000 1.039 36 V HN 0.857 nan 8.190 nan 0.000 0.430 37 R N 2.942 123.627 120.500 0.309 0.000 2.690 37 R HA 0.481 4.821 4.340 0.000 0.000 0.269 37 R C -1.492 174.867 176.300 0.097 0.000 1.037 37 R CA -0.806 55.401 56.100 0.178 0.000 0.877 37 R CB 1.203 31.576 30.300 0.122 0.000 1.255 37 R HN 0.655 nan 8.270 nan 0.000 0.467 38 N N 1.109 119.841 118.700 0.053 0.000 2.518 38 N HA 0.342 5.082 4.740 0.000 0.000 0.283 38 N C -0.725 174.787 175.510 0.004 0.000 1.119 38 N CA -0.585 52.471 53.050 0.010 0.000 0.983 38 N CB 1.128 39.625 38.487 0.017 0.000 1.139 38 N HN 0.213 nan 8.380 nan 0.000 0.465 39 L N 2.826 124.040 121.223 -0.016 0.000 2.334 39 L HA 0.399 4.739 4.340 0.000 0.000 0.272 39 L C -1.244 175.622 176.870 -0.005 0.000 1.020 39 L CA -1.928 52.908 54.840 -0.006 0.000 0.812 39 L CB 1.894 43.949 42.059 -0.007 0.000 1.264 39 L HN 0.414 nan 8.230 nan 0.000 0.439 40 P HA -0.162 nan 4.420 nan 0.000 0.223 40 P C 0.344 177.650 177.300 0.010 0.000 1.144 40 P CA 1.025 64.128 63.100 0.005 0.000 0.783 40 P CB 0.020 31.723 31.700 0.006 0.000 0.771 41 D N -1.392 119.017 120.400 0.015 0.000 2.328 41 D HA 0.105 4.746 4.640 0.000 0.000 0.226 41 D C 1.470 177.787 176.300 0.028 0.000 1.066 41 D CA 0.398 54.415 54.000 0.029 0.000 0.861 41 D CB -0.834 39.995 40.800 0.049 0.000 0.912 41 D HN 0.250 nan 8.370 nan 0.000 0.521 42 G N 0.063 108.866 108.800 0.006 0.000 2.199 42 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 42 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 42 G C 0.478 175.351 174.900 -0.045 0.000 0.982 42 G CA 0.475 45.572 45.100 -0.004 0.000 0.632 42 G HN 0.783 nan 8.290 nan 0.000 0.529 43 S N -1.099 114.549 115.700 -0.086 0.000 2.713 43 S HA 0.825 5.295 4.470 0.000 0.000 0.277 43 S C -0.061 174.385 174.600 -0.257 0.000 1.168 43 S CA -0.270 57.782 58.200 -0.246 0.000 0.994 43 S CB 2.625 65.547 63.200 -0.464 0.000 1.054 43 S HN 0.994 nan 8.310 nan 0.000 0.555 44 V N 0.827 120.514 119.914 -0.379 0.000 2.555 44 V HA 0.566 4.686 4.120 0.000 0.000 0.302 44 V C -0.252 175.689 176.094 -0.256 0.000 1.038 44 V CA -0.622 61.497 62.300 -0.301 0.000 0.887 44 V CB 1.472 33.005 31.823 -0.482 0.000 0.991 44 V HN 0.992 nan 8.190 nan 0.000 0.434 45 E N 2.421 122.577 120.200 -0.073 0.000 2.199 45 E HA 0.811 5.161 4.350 0.000 0.000 0.269 45 E C -0.953 175.672 176.600 0.042 0.000 0.899 45 E CA -0.548 55.853 56.400 0.003 0.000 0.772 45 E CB 2.103 31.923 29.700 0.201 0.000 1.155 45 E HN 0.907 nan 8.360 nan 0.000 0.408 46 A N 2.761 125.483 122.820 -0.163 0.000 2.594 46 A HA 0.609 4.929 4.320 0.000 0.000 0.295 46 A C -1.656 175.582 177.584 -0.577 0.000 1.071 46 A CA -0.575 51.254 52.037 -0.347 0.000 0.685 46 A CB 1.941 20.917 19.000 -0.041 0.000 1.285 46 A HN 0.357 nan 8.150 nan 0.000 0.405 47 V N 1.691 121.064 119.914 -0.901 0.000 2.531 47 V HA 0.554 4.674 4.120 0.000 0.000 0.301 47 V C -1.329 174.580 176.094 -0.308 0.000 1.034 47 V CA -0.357 61.519 62.300 -0.707 0.000 0.865 47 V CB 1.289 32.436 31.823 -1.126 0.000 0.995 47 V HN 0.693 nan 8.190 nan 0.000 0.424 48 L N 4.777 125.924 121.223 -0.127 0.000 2.362 48 L HA 0.683 5.023 4.340 0.000 0.000 0.275 48 L C -0.250 176.633 176.870 0.022 0.000 0.998 48 L CA -0.186 54.669 54.840 0.025 0.000 0.820 48 L CB 1.725 43.798 42.059 0.023 0.000 1.270 48 L HN 0.652 nan 8.230 nan 0.000 0.415 49 E N 1.020 121.257 120.200 0.061 0.000 2.308 49 E HA 0.759 5.109 4.350 0.000 0.000 0.275 49 E C -0.525 176.117 176.600 0.071 0.000 0.890 49 E CA -0.391 56.048 56.400 0.064 0.000 0.754 49 E CB 2.300 32.026 29.700 0.044 0.000 1.207 49 E HN 0.761 nan 8.360 nan 0.000 0.426 50 G N 2.818 111.662 108.800 0.072 0.000 2.356 50 G HA2 -0.029 3.931 3.960 0.000 0.000 0.266 50 G HA3 -0.029 3.931 3.960 0.000 0.000 0.266 50 G C -1.483 173.451 174.900 0.057 0.000 1.312 50 G CA -0.922 44.212 45.100 0.056 0.000 0.922 50 G HN 0.494 nan 8.290 nan 0.000 0.480 51 D N 1.552 121.976 120.400 0.040 0.000 2.425 51 D HA 0.179 4.819 4.640 0.000 0.000 0.247 51 D C 1.793 178.121 176.300 0.047 0.000 1.147 51 D CA 0.578 54.598 54.000 0.033 0.000 0.879 51 D CB 1.460 42.271 40.800 0.019 0.000 1.179 51 D HN 0.707 nan 8.370 nan 0.000 0.456 52 E N 1.885 122.111 120.200 0.043 0.000 2.147 52 E HA -0.316 4.034 4.350 0.000 0.000 0.199 52 E C 1.130 177.764 176.600 0.056 0.000 1.005 52 E CA 1.236 57.668 56.400 0.053 0.000 0.810 52 E CB 0.007 29.701 29.700 -0.010 0.000 0.736 52 E HN 0.366 nan 8.360 nan 0.000 0.460 53 E N 0.607 120.826 120.200 0.031 0.000 2.077 53 E HA -0.140 4.210 4.350 0.000 0.000 0.193 53 E C 2.214 178.837 176.600 0.038 0.000 0.989 53 E CA 1.324 57.742 56.400 0.029 0.000 0.800 53 E CB 0.132 29.841 29.700 0.014 0.000 0.746 53 E HN 0.184 nan 8.360 nan 0.000 0.452 54 R N -0.244 120.275 120.500 0.031 0.000 2.073 54 R HA -0.034 4.306 4.340 0.000 0.000 0.229 54 R C 2.381 178.702 176.300 0.034 0.000 1.120 54 R CA 1.036 57.147 56.100 0.018 0.000 0.967 54 R CB -0.861 29.442 30.300 0.004 0.000 0.862 54 R HN 0.179 nan 8.270 nan 0.000 0.436 55 V N 1.714 121.671 119.914 0.070 0.000 2.343 55 V HA -0.208 3.912 4.120 0.000 0.000 0.247 55 V C 2.167 178.342 176.094 0.135 0.000 1.051 55 V CA 1.756 64.117 62.300 0.102 0.000 1.036 55 V CB -0.471 31.453 31.823 0.169 0.000 0.654 55 V HN 0.344 nan 8.190 nan 0.000 0.451 56 E N 0.353 120.652 120.200 0.164 0.000 2.110 56 E HA -0.184 4.166 4.350 0.000 0.000 0.193 56 E C 2.315 178.997 176.600 0.135 0.000 0.988 56 E CA 1.255 57.763 56.400 0.179 0.000 0.804 56 E CB -0.335 29.455 29.700 0.151 0.000 0.745 56 E HN 0.608 nan 8.360 nan 0.000 0.458 57 A N 1.053 123.931 122.820 0.096 0.000 1.933 57 A HA -0.159 4.161 4.320 0.000 0.000 0.218 57 A C 2.139 179.793 177.584 0.118 0.000 1.175 57 A CA 0.982 53.071 52.037 0.087 0.000 0.628 57 A CB -0.410 18.616 19.000 0.043 0.000 0.814 57 A HN 0.216 nan 8.150 nan 0.000 0.444 58 L N -0.228 121.044 121.223 0.082 0.000 2.109 58 L HA 0.005 4.345 4.340 0.000 0.000 0.207 58 L C 2.162 179.153 176.870 0.201 0.000 1.086 58 L CA 1.391 56.284 54.840 0.088 0.000 0.760 58 L CB -0.344 41.688 42.059 -0.044 0.000 0.910 58 L HN 0.423 nan 8.230 nan 0.000 0.437 59 I N -0.737 119.931 120.570 0.163 0.000 2.226 59 I HA -0.220 3.950 4.170 0.000 0.000 0.245 59 I C 2.453 178.731 176.117 0.269 0.000 1.100 59 I CA 1.304 62.708 61.300 0.174 0.000 1.374 59 I CB -1.079 37.015 38.000 0.157 0.000 1.057 59 I HN 0.397 nan 8.210 nan 0.000 0.413 60 G N 0.131 109.083 108.800 0.253 0.000 2.446 60 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 60 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 60 G C 1.434 176.469 174.900 0.225 0.000 1.168 60 G CA 0.661 45.904 45.100 0.239 0.000 0.771 60 G HN 0.539 nan 8.290 nan 0.000 0.551 61 W N 1.894 123.227 121.300 0.055 0.000 2.338 61 W HA -0.026 4.634 4.660 0.000 0.000 0.304 61 W C 2.659 179.182 176.519 0.006 0.000 1.212 61 W CA 2.273 59.620 57.345 0.003 0.000 1.264 61 W CB -0.173 29.253 29.460 -0.057 0.000 1.142 61 W HN 0.245 nan 8.180 nan 0.000 0.512 62 A N -0.907 121.998 122.820 0.143 0.000 2.131 62 A HA -0.235 4.085 4.320 0.000 0.000 0.220 62 A C 1.658 179.139 177.584 -0.172 0.000 1.158 62 A CA 1.677 53.709 52.037 -0.008 0.000 0.665 62 A CB -1.132 17.978 19.000 0.183 0.000 0.795 62 A HN 0.594 nan 8.150 nan 0.000 0.460 63 H N -2.077 116.927 119.070 -0.110 0.000 2.548 63 H HA 0.012 4.568 4.556 0.000 0.000 0.268 63 H C 2.106 177.332 175.328 -0.170 0.000 0.975 63 H CA 1.524 57.523 56.048 -0.081 0.000 1.195 63 H CB 0.402 30.141 29.762 -0.039 0.000 1.397 63 H HN 0.691 nan 8.280 nan 0.000 0.572 64 Q N 0.474 120.109 119.800 -0.275 0.000 2.389 64 Q HA 0.206 4.546 4.340 0.000 0.000 0.198 64 Q C 0.838 176.481 176.000 -0.595 0.000 0.967 64 Q CA 1.138 56.717 55.803 -0.374 0.000 0.863 64 Q CB 0.313 28.801 28.738 -0.417 0.000 0.987 64 Q HN 0.408 nan 8.270 nan 0.000 0.557 65 G N 0.822 108.845 108.800 -1.294 0.000 2.804 65 G HA2 -0.201 3.759 3.960 0.000 0.000 0.230 65 G HA3 -0.201 3.759 3.960 0.000 0.000 0.230 65 G C -2.330 172.100 174.900 -0.783 0.000 1.386 65 G CA -0.298 43.855 45.100 -1.579 0.000 0.875 65 G HN 0.448 nan 8.290 nan 0.000 0.557 66 P HA 0.194 nan 4.420 nan 0.000 0.270 66 P C -1.844 175.411 177.300 -0.076 0.000 1.223 66 P CA -0.636 62.419 63.100 -0.075 0.000 0.785 66 P CB 0.188 31.908 31.700 0.033 0.000 0.923 67 P HA -0.175 nan 4.420 nan 0.000 0.219 67 P C 1.552 178.850 177.300 -0.004 0.000 1.158 67 P CA 1.522 64.618 63.100 -0.007 0.000 0.895 67 P CB -0.098 31.613 31.700 0.019 0.000 0.792 68 L N -2.411 118.821 121.223 0.016 0.000 2.554 68 L HA 0.131 4.471 4.340 0.000 0.000 0.226 68 L C 1.093 177.985 176.870 0.037 0.000 1.137 68 L CA 0.269 55.125 54.840 0.026 0.000 0.863 68 L CB -1.725 40.356 42.059 0.037 0.000 0.985 68 L HN -0.104 nan 8.230 nan 0.000 0.451 69 A N 0.726 123.566 122.820 0.032 0.000 2.425 69 A HA 0.388 4.708 4.320 0.000 0.000 0.249 69 A C 0.301 177.910 177.584 0.041 0.000 1.084 69 A CA -0.143 51.940 52.037 0.076 0.000 0.781 69 A CB 0.300 19.361 19.000 0.102 0.000 1.019 69 A HN 0.196 nan 8.150 nan 0.000 0.490 70 R N 2.395 122.932 120.500 0.063 0.000 2.487 70 R HA 0.298 4.638 4.340 0.000 0.000 0.288 70 R C -1.411 174.921 176.300 0.054 0.000 1.394 70 R CA -0.384 55.740 56.100 0.041 0.000 1.155 70 R CB 1.039 31.359 30.300 0.033 0.000 1.156 70 R HN 0.479 nan 8.270 nan 0.000 0.553 71 V N 2.711 122.659 119.914 0.057 0.000 2.455 71 V HA 0.095 4.216 4.120 0.000 0.000 0.273 71 V C 1.670 177.806 176.094 0.070 0.000 1.045 71 V CA 0.172 62.507 62.300 0.059 0.000 0.976 71 V CB 1.197 33.047 31.823 0.045 0.000 0.993 71 V HN 0.720 nan 8.190 nan 0.000 0.475 72 T N 1.863 116.463 114.554 0.077 0.000 3.015 72 T HA 0.243 4.593 4.350 0.000 0.000 0.250 72 T C 0.626 175.382 174.700 0.093 0.000 1.057 72 T CA -0.038 62.106 62.100 0.074 0.000 1.066 72 T CB 0.375 69.275 68.868 0.053 0.000 0.959 72 T HN 0.573 nan 8.240 nan 0.000 0.488 73 R N -0.205 120.373 120.500 0.129 0.000 2.664 73 R HA 0.566 4.906 4.340 0.000 0.000 0.260 73 R C -2.644 173.766 176.300 0.183 0.000 1.062 73 R CA -0.545 55.647 56.100 0.154 0.000 0.902 73 R CB 1.970 32.317 30.300 0.079 0.000 1.258 73 R HN 0.091 nan 8.270 nan 0.000 0.465 74 V N 2.625 122.630 119.914 0.151 0.000 2.686 74 V HA 0.406 4.526 4.120 0.000 0.000 0.306 74 V C -0.895 175.248 176.094 0.081 0.000 1.065 74 V CA -0.773 61.548 62.300 0.035 0.000 0.894 74 V CB 2.060 33.748 31.823 -0.225 0.000 1.004 74 V HN 0.752 nan 8.190 nan 0.000 0.424 75 E N 2.573 122.799 120.200 0.045 0.000 2.145 75 E HA 0.609 4.959 4.350 0.000 0.000 0.270 75 E C -1.201 175.325 176.600 -0.123 0.000 0.906 75 E CA -0.448 55.957 56.400 0.007 0.000 0.761 75 E CB 2.759 32.499 29.700 0.067 0.000 1.116 75 E HN 0.421 nan 8.360 nan 0.000 0.408 76 V N 3.405 123.238 119.914 -0.135 0.000 2.715 76 V HA 0.519 4.639 4.120 0.000 0.000 0.310 76 V C -1.153 174.767 176.094 -0.290 0.000 1.054 76 V CA -0.509 61.613 62.300 -0.296 0.000 0.928 76 V CB 1.744 33.336 31.823 -0.384 0.000 1.007 76 V HN 0.599 nan 8.190 nan 0.000 0.437 77 K N 5.272 125.446 120.400 -0.377 0.000 2.578 77 K HA 0.395 4.715 4.320 0.000 0.000 0.250 77 K C -1.894 174.550 176.600 -0.259 0.000 0.955 77 K CA -0.532 55.643 56.287 -0.186 0.000 0.825 77 K CB 1.226 33.714 32.500 -0.020 0.000 1.151 77 K HN 0.732 nan 8.250 nan 0.000 0.432 78 W N 3.149 124.479 121.300 0.049 0.000 2.315 78 W HA 0.306 4.966 4.660 0.000 0.000 0.316 78 W C 0.277 176.818 176.519 0.038 0.000 1.211 78 W CA -0.208 57.161 57.345 0.040 0.000 1.201 78 W CB 0.910 30.387 29.460 0.030 0.000 1.184 78 W HN 0.461 nan 8.180 nan 0.000 0.544 79 E N 0.592 120.935 120.200 0.237 0.000 2.450 79 E HA 0.245 4.595 4.350 0.000 0.000 0.272 79 E C -1.386 175.291 176.600 0.129 0.000 0.967 79 E CA -1.546 54.939 56.400 0.143 0.000 0.818 79 E CB 1.190 30.934 29.700 0.074 0.000 1.401 79 E HN 0.221 nan 8.360 nan 0.000 0.450 80 Q N 1.590 121.440 119.800 0.085 0.000 2.296 80 Q HA 0.213 4.553 4.340 0.000 0.000 0.262 80 Q C -2.492 173.543 176.000 0.058 0.000 0.981 80 Q CA -1.601 54.242 55.803 0.068 0.000 0.905 80 Q CB 0.701 29.468 28.738 0.049 0.000 1.186 80 Q HN 0.030 nan 8.270 nan 0.000 0.399 81 P HA -0.049 nan 4.420 nan 0.000 0.266 81 P C -0.809 176.514 177.300 0.038 0.000 1.193 81 P CA 0.392 63.521 63.100 0.050 0.000 0.770 81 P CB 0.540 32.270 31.700 0.050 0.000 0.836 82 K N 1.138 121.559 120.400 0.035 0.000 2.438 82 K HA 0.309 4.629 4.320 0.000 0.000 0.206 82 K C 0.847 177.466 176.600 0.031 0.000 1.081 82 K CA 0.288 56.594 56.287 0.032 0.000 1.053 82 K CB 0.415 32.935 32.500 0.034 0.000 0.908 82 K HN 0.737 nan 8.250 nan 0.000 0.556 83 G N 1.945 110.765 108.800 0.032 0.000 2.140 83 G HA2 -0.195 3.765 3.960 0.000 0.000 0.211 83 G HA3 -0.195 3.765 3.960 0.000 0.000 0.211 83 G C -0.459 174.461 174.900 0.034 0.000 1.013 83 G CA -0.445 44.673 45.100 0.030 0.000 0.705 83 G HN 0.157 nan 8.290 nan 0.000 0.508 84 E N 0.110 120.334 120.200 0.040 0.000 2.481 84 E HA 0.241 4.591 4.350 0.000 0.000 0.263 84 E C 0.360 176.985 176.600 0.043 0.000 0.992 84 E CA 0.554 56.982 56.400 0.046 0.000 0.938 84 E CB 1.051 30.779 29.700 0.045 0.000 0.933 84 E HN 0.528 nan 8.360 nan 0.000 0.453 85 K N 0.683 121.108 120.400 0.041 0.000 2.578 85 K HA 0.438 4.758 4.320 0.000 0.000 0.250 85 K C -0.479 176.147 176.600 0.044 0.000 0.955 85 K CA 0.078 56.389 56.287 0.039 0.000 0.825 85 K CB 1.264 33.781 32.500 0.028 0.000 1.151 85 K HN 0.684 nan 8.250 nan 0.000 0.432 86 G N 2.764 111.601 108.800 0.061 0.000 2.733 86 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 86 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 86 G C -1.502 173.468 174.900 0.117 0.000 1.373 86 G CA -0.624 44.524 45.100 0.079 0.000 0.838 86 G HN 0.490 nan 8.290 nan 0.000 0.588 87 F N 2.013 121.967 119.950 0.006 0.000 2.426 87 F HA 0.778 5.305 4.527 -0.000 0.000 0.348 87 F C 0.803 176.626 175.800 0.038 0.000 1.124 87 F CA -0.840 57.171 58.000 0.020 0.000 1.008 87 F CB 1.180 40.163 39.000 -0.028 0.000 1.139 87 F HN 0.635 nan 8.300 nan 0.000 0.452 88 R N 5.687 126.017 120.500 -0.283 0.000 2.854 88 R HA 0.635 4.975 4.340 0.000 0.000 0.271 88 R C -1.304 174.958 176.300 -0.064 0.000 0.996 88 R CA -1.170 54.882 56.100 -0.079 0.000 0.961 88 R CB 2.325 32.591 30.300 -0.056 0.000 1.182 88 R HN 0.573 nan 8.270 nan 0.000 0.479 89 I N 2.792 123.397 120.570 0.058 0.000 2.304 89 I HA 0.222 4.392 4.170 0.000 0.000 0.291 89 I C 0.357 176.494 176.117 0.034 0.000 1.018 89 I CA -0.651 60.712 61.300 0.105 0.000 1.260 89 I CB 1.280 39.373 38.000 0.156 0.000 1.390 89 I HN 0.374 nan 8.210 nan 0.000 0.475 90 V N 3.449 123.364 119.914 0.002 0.000 3.229 90 V HA 0.948 5.068 4.120 0.000 0.000 0.310 90 V C 0.139 176.187 176.094 -0.077 0.000 1.206 90 V CA -0.666 61.576 62.300 -0.097 0.000 1.051 90 V CB 1.527 33.178 31.823 -0.288 0.000 1.183 90 V HN 0.692 nan 8.190 nan 0.000 0.466 91 A N 0.000 122.747 122.820 -0.122 0.000 2.254 91 A HA 0.000 4.320 4.320 0.000 0.000 0.244 91 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 91 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486