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 1f56_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVYNIGWSFN VNGARGKSFR AGDVLVFKYI KGQHNVVAVN GRGYAScSAP DATA SEQUENCE RGARTYSSGQ DRIKLTRGQN YFICSFPGHc GGGMKIAINA K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.287 177.584 -0.496 0.000 1.274 1 A CA 0.000 51.828 52.037 -0.348 0.000 0.836 1 A CB 0.000 18.722 19.000 -0.463 0.000 0.831 2 V N 1.152 120.715 119.914 -0.585 0.000 2.448 2 V HA 0.620 4.740 4.120 -0.001 0.000 0.295 2 V C -1.243 174.518 176.094 -0.555 0.000 1.025 2 V CA -0.272 61.766 62.300 -0.437 0.000 0.859 2 V CB 1.028 32.717 31.823 -0.223 0.000 0.988 2 V HN 0.739 nan 8.190 nan 0.000 0.431 3 Y N 2.585 122.869 120.300 -0.027 0.000 2.391 3 Y HA 0.488 5.037 4.550 -0.000 0.000 0.341 3 Y C 0.390 176.236 175.900 -0.089 0.000 0.965 3 Y CA -1.037 57.048 58.100 -0.026 0.000 1.067 3 Y CB 1.845 40.350 38.460 0.074 0.000 1.199 3 Y HN 0.517 nan 8.280 nan 0.000 0.450 4 N N 3.280 122.025 118.700 0.074 0.000 2.499 4 N HA 0.327 5.067 4.740 -0.001 0.000 0.281 4 N C -0.946 174.526 175.510 -0.064 0.000 1.098 4 N CA -0.143 52.891 53.050 -0.026 0.000 0.979 4 N CB 1.244 39.729 38.487 -0.002 0.000 1.121 4 N HN 0.445 nan 8.380 nan 0.000 0.466 5 I N 0.609 121.066 120.570 -0.187 0.000 2.404 5 I HA 0.272 4.442 4.170 -0.001 0.000 0.293 5 I C 0.957 177.069 176.117 -0.009 0.000 0.992 5 I CA -0.862 60.320 61.300 -0.196 0.000 1.149 5 I CB 1.175 38.811 38.000 -0.608 0.000 1.315 5 I HN 0.409 nan 8.210 nan 0.000 0.446 6 G N 6.267 115.109 108.800 0.070 0.000 2.530 6 G HA2 0.051 4.011 3.960 -0.001 0.000 0.313 6 G HA3 0.051 4.011 3.960 -0.001 0.000 0.313 6 G C -0.500 174.538 174.900 0.231 0.000 0.971 6 G CA -0.412 44.768 45.100 0.134 0.000 1.237 6 G HN 0.702 nan 8.290 nan 0.000 0.446 7 W N 4.335 125.655 121.300 0.033 0.000 2.497 7 W HA 0.509 5.169 4.660 0.000 0.000 0.354 7 W C -0.192 176.173 176.519 -0.257 0.000 1.111 7 W CA -0.417 56.899 57.345 -0.048 0.000 1.510 7 W CB 0.807 30.308 29.460 0.069 0.000 1.466 7 W HN 0.455 nan 8.180 nan 0.000 0.409 8 S N 2.985 118.376 115.700 -0.514 0.000 2.688 8 S HA 0.343 4.813 4.470 -0.001 0.000 0.275 8 S C 0.503 174.706 174.600 -0.662 0.000 1.175 8 S CA -0.631 57.187 58.200 -0.636 0.000 0.818 8 S CB 0.451 63.552 63.200 -0.166 0.000 1.157 8 S HN 0.309 nan 8.310 nan 0.000 0.482 9 F N 2.041 121.768 119.950 -0.372 0.000 2.192 9 F HA 0.032 4.559 4.527 0.000 0.000 0.301 9 F C 1.738 177.412 175.800 -0.210 0.000 1.079 9 F CA 1.222 59.048 58.000 -0.290 0.000 1.303 9 F CB 0.051 38.932 39.000 -0.199 0.000 1.024 9 F HN 0.437 nan 8.300 nan 0.000 0.494 10 N N 1.132 119.835 118.700 0.005 0.000 2.699 10 N HA 0.150 4.890 4.740 -0.001 0.000 0.232 10 N C -1.081 174.409 175.510 -0.033 0.000 1.027 10 N CA -0.046 53.002 53.050 -0.002 0.000 0.920 10 N CB 0.683 39.186 38.487 0.027 0.000 1.148 10 N HN -0.209 nan 8.380 nan 0.000 0.509 11 V N 4.280 124.162 119.914 -0.053 0.000 2.599 11 V HA 0.054 4.174 4.120 -0.001 0.000 0.300 11 V C 0.703 176.828 176.094 0.053 0.000 1.034 11 V CA -0.164 62.140 62.300 0.007 0.000 1.115 11 V CB 0.343 32.212 31.823 0.078 0.000 0.934 11 V HN 0.698 nan 8.190 nan 0.000 0.485 12 N N 3.286 122.026 118.700 0.067 0.000 2.265 12 N HA 0.577 5.317 4.740 -0.001 0.000 0.300 12 N C 0.405 175.945 175.510 0.050 0.000 1.148 12 N CA -0.045 53.037 53.050 0.053 0.000 0.772 12 N CB 2.424 40.936 38.487 0.040 0.000 1.434 12 N HN 0.885 nan 8.380 nan 0.000 0.481 13 G N -0.830 107.994 108.800 0.040 0.000 2.179 13 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 13 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 13 G C 0.473 175.427 174.900 0.090 0.000 0.990 13 G CA 0.512 45.633 45.100 0.034 0.000 0.646 13 G HN 1.040 nan 8.290 nan 0.000 0.517 14 A N -0.276 122.611 122.820 0.111 0.000 2.138 14 A HA 0.580 4.900 4.320 -0.001 0.000 0.203 14 A C 1.210 178.905 177.584 0.184 0.000 1.286 14 A CA 0.593 52.752 52.037 0.205 0.000 0.929 14 A CB 0.227 19.272 19.000 0.075 0.000 0.975 14 A HN 0.376 nan 8.150 nan 0.000 0.480 15 R N 0.073 120.634 120.500 0.101 0.000 2.484 15 R HA 0.369 4.709 4.340 -0.001 0.000 0.293 15 R C 1.176 177.501 176.300 0.041 0.000 1.023 15 R CA 0.794 56.938 56.100 0.073 0.000 1.037 15 R CB -0.029 30.303 30.300 0.054 0.000 0.951 15 R HN 0.691 nan 8.270 nan 0.000 0.418 16 G N 2.209 111.033 108.800 0.040 0.000 2.166 16 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.260 16 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.260 16 G C -0.157 174.717 174.900 -0.044 0.000 0.986 16 G CA 0.405 45.507 45.100 0.004 0.000 0.683 16 G HN 0.516 nan 8.290 nan 0.000 0.527 17 K N 0.344 120.709 120.400 -0.059 0.000 2.203 17 K HA 0.606 4.925 4.320 -0.001 0.000 0.251 17 K C 0.332 176.738 176.600 -0.324 0.000 0.944 17 K CA -0.081 56.054 56.287 -0.254 0.000 0.829 17 K CB 1.704 33.956 32.500 -0.414 0.000 1.125 17 K HN 0.341 nan 8.250 nan 0.000 0.430 18 S N 1.642 117.080 115.700 -0.436 0.000 2.525 18 S HA 0.542 5.012 4.470 -0.001 0.000 0.278 18 S C -0.587 173.686 174.600 -0.545 0.000 1.234 18 S CA -0.667 57.348 58.200 -0.307 0.000 1.058 18 S CB 0.107 63.206 63.200 -0.168 0.000 0.983 18 S HN 0.360 nan 8.310 nan 0.000 0.495 19 F N 1.133 121.048 119.950 -0.059 0.000 2.579 19 F HA 0.692 5.219 4.527 -0.001 0.000 0.324 19 F C 0.800 176.613 175.800 0.022 0.000 1.058 19 F CA -1.057 56.939 58.000 -0.007 0.000 0.944 19 F CB 1.778 40.770 39.000 -0.015 0.000 1.245 19 F HN 0.382 nan 8.300 nan 0.000 0.477 20 R N 0.755 121.405 120.500 0.251 0.000 2.795 20 R HA 0.691 5.030 4.340 -0.001 0.000 0.275 20 R C -0.862 175.511 176.300 0.123 0.000 0.981 20 R CA -1.302 54.882 56.100 0.140 0.000 0.917 20 R CB 1.853 32.211 30.300 0.096 0.000 1.202 20 R HN 0.771 nan 8.270 nan 0.000 0.469 21 A N 0.338 123.202 122.820 0.073 0.000 2.531 21 A HA 0.387 4.707 4.320 -0.001 0.000 0.236 21 A C 1.276 178.889 177.584 0.048 0.000 1.062 21 A CA 1.327 53.394 52.037 0.050 0.000 0.760 21 A CB -0.392 18.625 19.000 0.029 0.000 0.995 21 A HN 0.987 nan 8.150 nan 0.000 0.501 22 G N 1.719 110.543 108.800 0.041 0.000 2.258 22 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.233 22 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.233 22 G C 0.058 174.974 174.900 0.026 0.000 1.006 22 G CA 0.329 45.446 45.100 0.027 0.000 0.620 22 G HN 0.852 nan 8.290 nan 0.000 0.511 23 D N 0.474 120.912 120.400 0.063 0.000 2.400 23 D HA 0.425 5.065 4.640 -0.001 0.000 0.238 23 D C 0.567 176.887 176.300 0.033 0.000 1.157 23 D CA 0.278 54.317 54.000 0.066 0.000 0.889 23 D CB 1.574 42.523 40.800 0.248 0.000 1.199 23 D HN 0.250 nan 8.370 nan 0.000 0.436 24 V N 2.958 122.855 119.914 -0.028 0.000 2.398 24 V HA 0.283 4.403 4.120 -0.001 0.000 0.286 24 V C 0.311 176.370 176.094 -0.058 0.000 1.026 24 V CA -0.731 61.540 62.300 -0.049 0.000 0.868 24 V CB 1.193 32.970 31.823 -0.075 0.000 0.982 24 V HN 0.280 nan 8.190 nan 0.000 0.443 25 L N 5.172 126.334 121.223 -0.103 0.000 2.309 25 L HA 0.600 4.939 4.340 -0.001 0.000 0.282 25 L C -0.583 176.124 176.870 -0.272 0.000 1.036 25 L CA -0.745 53.950 54.840 -0.242 0.000 0.806 25 L CB 1.947 43.700 42.059 -0.509 0.000 1.220 25 L HN 0.358 nan 8.230 nan 0.000 0.429 26 V N 3.457 123.199 119.914 -0.286 0.000 2.326 26 V HA 0.288 4.408 4.120 -0.001 0.000 0.281 26 V C -0.330 175.614 176.094 -0.250 0.000 1.015 26 V CA -0.458 61.735 62.300 -0.179 0.000 0.823 26 V CB 0.885 32.650 31.823 -0.096 0.000 1.009 26 V HN 0.368 nan 8.190 nan 0.000 0.436 27 F N 4.060 123.898 119.950 -0.188 0.000 2.444 27 F HA 0.406 4.933 4.527 -0.001 0.000 0.360 27 F C 0.904 176.742 175.800 0.063 0.000 1.106 27 F CA -0.110 57.813 58.000 -0.129 0.000 1.170 27 F CB 0.595 39.368 39.000 -0.378 0.000 1.113 27 F HN 0.294 nan 8.300 nan 0.000 0.521 28 K N 5.327 125.888 120.400 0.268 0.000 2.274 28 K HA 0.589 4.909 4.320 -0.001 0.000 0.262 28 K C -1.253 175.573 176.600 0.377 0.000 0.961 28 K CA -0.806 55.585 56.287 0.174 0.000 0.833 28 K CB 2.091 34.639 32.500 0.079 0.000 1.102 28 K HN 0.665 nan 8.250 nan 0.000 0.436 29 Y N -1.254 119.158 120.300 0.187 0.000 2.852 29 Y HA 0.408 4.958 4.550 -0.001 0.000 0.350 29 Y C -1.222 174.797 175.900 0.199 0.000 1.272 29 Y CA -1.384 56.851 58.100 0.225 0.000 1.086 29 Y CB 0.451 39.115 38.460 0.340 0.000 1.408 29 Y HN 0.327 nan 8.280 nan 0.000 0.447 30 I N 2.911 123.694 120.570 0.355 0.000 2.352 30 I HA 0.198 4.368 4.170 -0.001 0.000 0.290 30 I C 0.276 176.554 176.117 0.268 0.000 1.036 30 I CA -0.521 60.902 61.300 0.205 0.000 1.336 30 I CB 0.996 39.118 38.000 0.203 0.000 1.407 30 I HN 0.523 nan 8.210 nan 0.000 0.497 31 K N 5.456 125.910 120.400 0.090 0.000 2.491 31 K HA 0.035 4.354 4.320 -0.001 0.000 0.279 31 K C 1.054 177.790 176.600 0.226 0.000 1.026 31 K CA 1.221 57.597 56.287 0.149 0.000 1.070 31 K CB 0.150 32.684 32.500 0.057 0.000 0.887 31 K HN 0.957 nan 8.250 nan 0.000 0.481 32 G N 3.185 112.175 108.800 0.317 0.000 2.254 32 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.225 32 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.225 32 G C 0.764 175.853 174.900 0.316 0.000 1.003 32 G CA 0.300 45.562 45.100 0.270 0.000 0.622 32 G HN 0.687 nan 8.290 nan 0.000 0.507 33 Q N -0.214 119.768 119.800 0.303 0.000 2.402 33 Q HA 0.194 4.533 4.340 -0.001 0.000 0.206 33 Q C 0.658 176.582 176.000 -0.127 0.000 0.919 33 Q CA 0.708 56.583 55.803 0.121 0.000 0.923 33 Q CB 0.373 29.136 28.738 0.041 0.000 1.048 33 Q HN 0.736 nan 8.270 nan 0.000 0.515 34 H N -0.587 118.640 119.070 0.263 0.000 2.933 34 H HA 0.314 4.870 4.556 -0.001 0.000 0.310 34 H C -0.917 174.063 175.328 -0.580 0.000 1.351 34 H CA -0.788 55.023 56.048 -0.396 0.000 1.137 34 H CB 1.343 30.804 29.762 -0.501 0.000 1.853 34 H HN 0.084 nan 8.280 nan 0.000 0.539 35 N N -0.698 117.630 118.700 -0.620 0.000 2.732 35 N HA 0.386 5.125 4.740 -0.001 0.000 0.259 35 N C -1.717 173.705 175.510 -0.148 0.000 1.402 35 N CA -0.672 52.186 53.050 -0.320 0.000 0.829 35 N CB 1.595 39.882 38.487 -0.334 0.000 1.495 35 N HN 0.229 nan 8.380 nan 0.000 0.511 36 V N 0.362 120.186 119.914 -0.150 0.000 2.443 36 V HA 0.519 4.639 4.120 -0.001 0.000 0.293 36 V C -0.666 175.414 176.094 -0.024 0.000 1.021 36 V CA -0.754 61.367 62.300 -0.298 0.000 0.848 36 V CB 1.369 32.661 31.823 -0.884 0.000 0.998 36 V HN 0.561 nan 8.190 nan 0.000 0.424 37 V N 3.747 123.687 119.914 0.045 0.000 2.448 37 V HA 0.724 4.844 4.120 -0.001 0.000 0.295 37 V C 0.499 176.664 176.094 0.119 0.000 1.025 37 V CA -0.679 61.675 62.300 0.091 0.000 0.859 37 V CB 1.824 33.679 31.823 0.053 0.000 0.988 37 V HN 0.953 nan 8.190 nan 0.000 0.431 38 A N 5.367 128.256 122.820 0.115 0.000 2.302 38 A HA 0.725 5.045 4.320 -0.001 0.000 0.295 38 A C -0.023 177.519 177.584 -0.069 0.000 1.235 38 A CA -0.229 51.753 52.037 -0.091 0.000 0.876 38 A CB 0.435 19.426 19.000 -0.015 0.000 1.133 38 A HN 1.271 nan 8.150 nan 0.000 0.533 39 V N 1.000 120.865 119.914 -0.081 0.000 3.182 39 V HA 0.754 4.873 4.120 -0.001 0.000 0.311 39 V C -0.166 175.940 176.094 0.020 0.000 1.221 39 V CA -0.996 61.300 62.300 -0.007 0.000 1.060 39 V CB 1.729 33.572 31.823 0.034 0.000 1.164 39 V HN 0.906 nan 8.190 nan 0.000 0.466 40 N N 0.134 118.833 118.700 -0.001 0.000 2.491 40 N HA 0.468 5.207 4.740 -0.001 0.000 0.279 40 N C 1.063 176.423 175.510 -0.251 0.000 1.236 40 N CA -0.061 52.986 53.050 -0.005 0.000 0.982 40 N CB 0.571 39.049 38.487 -0.014 0.000 1.194 40 N HN 0.894 nan 8.380 nan 0.000 0.582 41 G N -0.144 108.424 108.800 -0.387 0.000 2.446 41 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 41 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 41 G C 1.385 176.082 174.900 -0.339 0.000 1.168 41 G CA 0.538 45.192 45.100 -0.743 0.000 0.771 41 G HN 0.585 nan 8.290 nan 0.000 0.551 42 R N 0.078 120.481 120.500 -0.162 0.000 2.092 42 R HA -0.013 4.326 4.340 -0.001 0.000 0.231 42 R C 2.907 179.164 176.300 -0.072 0.000 1.119 42 R CA 0.935 56.983 56.100 -0.086 0.000 0.970 42 R CB -0.537 29.731 30.300 -0.052 0.000 0.864 42 R HN 0.367 nan 8.270 nan 0.000 0.440 43 G N 0.146 108.904 108.800 -0.072 0.000 2.408 43 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.217 43 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.217 43 G C 1.245 176.128 174.900 -0.027 0.000 1.150 43 G CA 0.486 45.563 45.100 -0.039 0.000 0.776 43 G HN 0.360 nan 8.290 nan 0.000 0.542 44 Y N 1.909 122.083 120.300 -0.211 0.000 2.200 44 Y HA 0.067 4.616 4.550 -0.001 0.000 0.290 44 Y C 2.845 178.672 175.900 -0.121 0.000 1.137 44 Y CA 1.428 59.419 58.100 -0.181 0.000 1.163 44 Y CB -0.264 37.949 38.460 -0.412 0.000 0.988 44 Y HN 0.227 nan 8.280 nan 0.000 0.518 45 A N -0.563 122.223 122.820 -0.057 0.000 2.015 45 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 45 A C 2.069 179.583 177.584 -0.116 0.000 1.163 45 A CA 1.752 53.736 52.037 -0.088 0.000 0.646 45 A CB -0.954 18.038 19.000 -0.013 0.000 0.806 45 A HN 0.541 nan 8.150 nan 0.000 0.448 46 S N -3.496 112.148 115.700 -0.093 0.000 2.602 46 S HA 0.240 4.710 4.470 -0.001 0.000 0.240 46 S C 0.427 174.987 174.600 -0.068 0.000 0.992 46 S CA 0.272 58.430 58.200 -0.069 0.000 0.971 46 S CB -1.080 62.095 63.200 -0.042 0.000 0.855 46 S HN 0.769 nan 8.310 nan 0.000 0.481 47 c N 2.759 121.298 118.600 -0.101 0.000 4.114 47 c HA -0.103 4.467 4.570 -0.001 0.000 0.300 47 c C 0.650 174.726 174.090 -0.024 0.000 1.423 47 c CA 0.746 57.033 56.329 -0.070 0.000 2.034 47 c CB -3.032 39.444 42.510 -0.057 0.000 1.299 47 c HN 0.958 nan 8.230 nan 0.000 0.727 48 S N -1.189 114.499 115.700 -0.019 0.000 2.677 48 S HA 0.764 5.234 4.470 -0.001 0.000 0.283 48 S C -0.488 174.113 174.600 0.001 0.000 1.159 48 S CA 0.090 58.288 58.200 -0.003 0.000 1.001 48 S CB 1.736 64.931 63.200 -0.008 0.000 1.032 48 S HN 1.518 nan 8.310 nan 0.000 0.487 49 A N 4.539 127.366 122.820 0.012 0.000 2.450 49 A HA 0.689 5.008 4.320 -0.001 0.000 0.255 49 A C -1.661 175.925 177.584 0.003 0.000 1.096 49 A CA -1.123 50.921 52.037 0.012 0.000 0.778 49 A CB -0.596 18.415 19.000 0.018 0.000 1.031 49 A HN 0.732 nan 8.150 nan 0.000 0.494 50 P HA 0.229 nan 4.420 nan 0.000 0.274 50 P C -0.407 176.891 177.300 -0.004 0.000 1.246 50 P CA -0.642 62.455 63.100 -0.005 0.000 0.795 50 P CB 0.467 32.162 31.700 -0.008 0.000 1.006 51 R N 0.143 120.640 120.500 -0.005 0.000 2.538 51 R HA 0.250 4.590 4.340 -0.001 0.000 0.282 51 R C 0.855 177.150 176.300 -0.007 0.000 1.009 51 R CA 0.491 56.587 56.100 -0.005 0.000 1.063 51 R CB -1.127 29.170 30.300 -0.005 0.000 0.945 51 R HN 0.782 nan 8.270 nan 0.000 0.414 52 G N 1.361 110.155 108.800 -0.010 0.000 2.179 52 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.260 52 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.260 52 G C 0.425 175.314 174.900 -0.019 0.000 0.977 52 G CA 0.135 45.227 45.100 -0.014 0.000 0.641 52 G HN 1.134 nan 8.290 nan 0.000 0.533 53 A N 0.248 123.059 122.820 -0.015 0.000 2.555 53 A HA 0.487 4.807 4.320 -0.001 0.000 0.233 53 A C 0.893 178.455 177.584 -0.037 0.000 1.060 53 A CA 0.689 52.717 52.037 -0.015 0.000 0.759 53 A CB 0.151 19.148 19.000 -0.005 0.000 0.995 53 A HN 0.588 nan 8.150 nan 0.000 0.506 54 R N 1.096 121.572 120.500 -0.041 0.000 2.308 54 R HA 0.410 4.749 4.340 -0.001 0.000 0.305 54 R C -0.569 175.608 176.300 -0.205 0.000 1.053 54 R CA -0.122 55.894 56.100 -0.141 0.000 0.957 54 R CB 1.085 31.307 30.300 -0.129 0.000 1.022 54 R HN 0.717 nan 8.270 nan 0.000 0.461 55 T N 2.907 117.267 114.554 -0.322 0.000 2.859 55 T HA 0.440 4.790 4.350 -0.001 0.000 0.281 55 T C -1.064 173.336 174.700 -0.501 0.000 1.005 55 T CA -0.380 61.570 62.100 -0.249 0.000 1.025 55 T CB 0.607 69.415 68.868 -0.099 0.000 0.977 55 T HN 0.301 nan 8.240 nan 0.000 0.458 56 Y N 0.356 120.637 120.300 -0.031 0.000 2.425 56 Y HA 0.460 5.010 4.550 -0.001 0.000 0.344 56 Y C 0.769 176.698 175.900 0.049 0.000 0.969 56 Y CA -0.920 57.172 58.100 -0.013 0.000 1.052 56 Y CB 2.197 40.614 38.460 -0.073 0.000 1.215 56 Y HN 0.622 nan 8.280 nan 0.000 0.451 57 S N -0.584 115.250 115.700 0.223 0.000 3.053 57 S HA -0.024 4.445 4.470 -0.001 0.000 0.255 57 S C 1.031 175.776 174.600 0.243 0.000 0.976 57 S CA 0.118 58.482 58.200 0.273 0.000 1.159 57 S CB 0.216 63.535 63.200 0.197 0.000 1.110 57 S HN 0.700 nan 8.310 nan 0.000 0.633 58 S N 1.190 116.985 115.700 0.158 0.000 2.527 58 S HA 0.348 4.817 4.470 -0.001 0.000 0.222 58 S C 1.757 176.256 174.600 -0.168 0.000 0.985 58 S CA 0.845 59.061 58.200 0.027 0.000 0.921 58 S CB -0.144 63.073 63.200 0.028 0.000 0.772 58 S HN 1.034 nan 8.310 nan 0.000 0.529 59 G N 1.398 109.872 108.800 -0.543 0.000 2.225 59 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.254 59 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.254 59 G C 0.101 174.625 174.900 -0.628 0.000 0.988 59 G CA 0.209 44.600 45.100 -1.182 0.000 0.625 59 G HN 0.913 nan 8.290 nan 0.000 0.527 60 Q N 0.317 119.955 119.800 -0.270 0.000 3.449 60 Q HA 0.379 4.719 4.340 -0.001 0.000 0.272 60 Q C -1.646 174.340 176.000 -0.023 0.000 0.787 60 Q CA -0.791 54.951 55.803 -0.101 0.000 0.904 60 Q CB 0.670 29.360 28.738 -0.079 0.000 1.536 60 Q HN 0.273 nan 8.270 nan 0.000 0.387 61 D N 2.081 122.502 120.400 0.035 0.000 2.312 61 D HA 0.171 4.811 4.640 -0.001 0.000 0.252 61 D C -0.243 176.052 176.300 -0.009 0.000 1.150 61 D CA -0.184 53.836 54.000 0.032 0.000 0.870 61 D CB 1.193 42.008 40.800 0.025 0.000 1.153 61 D HN 0.269 nan 8.370 nan 0.000 0.457 62 R N 2.485 122.956 120.500 -0.049 0.000 2.207 62 R HA 0.499 4.838 4.340 -0.001 0.000 0.334 62 R C -0.196 176.025 176.300 -0.132 0.000 1.013 62 R CA -0.381 55.678 56.100 -0.068 0.000 0.858 62 R CB 0.997 31.273 30.300 -0.040 0.000 1.094 62 R HN 0.362 nan 8.270 nan 0.000 0.457 63 I N 3.244 123.732 120.570 -0.137 0.000 2.466 63 I HA 0.282 4.452 4.170 -0.001 0.000 0.289 63 I C -0.194 175.895 176.117 -0.047 0.000 1.026 63 I CA -0.914 60.292 61.300 -0.157 0.000 1.078 63 I CB 2.172 40.022 38.000 -0.250 0.000 1.249 63 I HN 0.314 nan 8.210 nan 0.000 0.429 64 K N 6.320 126.713 120.400 -0.011 0.000 2.205 64 K HA 0.532 4.852 4.320 -0.001 0.000 0.279 64 K C -0.749 175.882 176.600 0.051 0.000 1.027 64 K CA -0.563 55.733 56.287 0.014 0.000 0.932 64 K CB 1.352 33.859 32.500 0.012 0.000 1.032 64 K HN 0.445 nan 8.250 nan 0.000 0.466 65 L N 2.547 123.802 121.223 0.054 0.000 2.371 65 L HA 0.200 4.540 4.340 -0.001 0.000 0.272 65 L C 0.792 177.683 176.870 0.034 0.000 1.124 65 L CA -0.442 54.435 54.840 0.061 0.000 0.816 65 L CB 0.928 43.020 42.059 0.055 0.000 1.129 65 L HN 0.767 nan 8.230 nan 0.000 0.448 66 T N -0.185 114.377 114.554 0.012 0.000 2.943 66 T HA 0.365 4.715 4.350 -0.001 0.000 0.284 66 T C 0.012 174.705 174.700 -0.011 0.000 1.015 66 T CA -0.993 61.106 62.100 -0.000 0.000 1.042 66 T CB 1.511 70.372 68.868 -0.011 0.000 1.055 66 T HN 0.536 nan 8.240 nan 0.000 0.500 67 R N 0.614 121.110 120.500 -0.006 0.000 2.538 67 R HA 0.427 4.767 4.340 -0.001 0.000 0.282 67 R C 1.046 177.329 176.300 -0.027 0.000 1.009 67 R CA 1.657 57.753 56.100 -0.008 0.000 1.063 67 R CB -0.781 29.519 30.300 -0.001 0.000 0.945 67 R HN 1.238 nan 8.270 nan 0.000 0.414 68 G N 2.389 111.168 108.800 -0.035 0.000 2.451 68 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.208 68 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.208 68 G C -1.326 173.499 174.900 -0.125 0.000 1.248 68 G CA -0.691 44.373 45.100 -0.060 0.000 0.989 68 G HN 0.576 nan 8.290 nan 0.000 0.559 69 Q N 1.324 121.012 119.800 -0.187 0.000 2.314 69 Q HA 0.391 4.731 4.340 -0.001 0.000 0.258 69 Q C -0.105 175.586 176.000 -0.516 0.000 0.954 69 Q CA 0.093 55.650 55.803 -0.411 0.000 0.890 69 Q CB 0.790 29.231 28.738 -0.494 0.000 1.210 69 Q HN 0.555 nan 8.270 nan 0.000 0.410 70 N N 2.653 120.966 118.700 -0.646 0.000 2.461 70 N HA 0.287 5.027 4.740 -0.001 0.000 0.284 70 N C -1.359 173.702 175.510 -0.748 0.000 1.049 70 N CA -0.278 52.438 53.050 -0.556 0.000 0.889 70 N CB 1.270 39.637 38.487 -0.200 0.000 1.365 70 N HN 0.349 nan 8.380 nan 0.000 0.499 71 Y N 1.486 121.460 120.300 -0.545 0.000 2.377 71 Y HA 0.571 5.121 4.550 -0.001 0.000 0.339 71 Y C -0.414 175.124 175.900 -0.605 0.000 1.011 71 Y CA -0.610 57.245 58.100 -0.409 0.000 1.093 71 Y CB 1.185 39.490 38.460 -0.258 0.000 1.201 71 Y HN 0.337 nan 8.280 nan 0.000 0.455 72 F N 3.553 123.661 119.950 0.263 0.000 2.578 72 F HA 0.718 5.245 4.527 -0.001 0.000 0.311 72 F C -0.344 175.648 175.800 0.320 0.000 1.094 72 F CA -1.217 56.871 58.000 0.147 0.000 0.923 72 F CB 1.921 40.857 39.000 -0.106 0.000 1.230 72 F HN 0.322 nan 8.300 nan 0.000 0.450 73 I N -0.749 120.076 120.570 0.425 0.000 3.095 73 I HA 0.729 4.899 4.170 -0.001 0.000 0.310 73 I C -1.527 174.804 176.117 0.356 0.000 1.196 73 I CA -0.873 60.656 61.300 0.381 0.000 0.985 73 I CB 2.030 40.140 38.000 0.182 0.000 1.250 73 I HN 0.689 nan 8.210 nan 0.000 0.446 74 C N 2.563 121.989 119.300 0.210 0.000 2.319 74 C HA 0.598 5.058 4.460 -0.001 0.000 0.335 74 C C 1.597 176.563 174.990 -0.039 0.000 1.274 74 C CA 0.398 59.432 59.018 0.028 0.000 1.806 74 C CB 0.945 28.576 27.740 -0.181 0.000 2.329 74 C HN 0.927 nan 8.230 nan 0.000 0.524 75 S N 4.178 119.820 115.700 -0.097 0.000 2.556 75 S HA 0.260 4.730 4.470 -0.001 0.000 0.216 75 S C 0.217 174.892 174.600 0.126 0.000 0.970 75 S CA -0.198 58.016 58.200 0.023 0.000 0.912 75 S CB -0.339 62.897 63.200 0.059 0.000 0.790 75 S HN 0.640 nan 8.310 nan 0.000 0.504 76 F N 3.418 123.253 119.950 -0.191 0.000 2.553 76 F HA 0.377 4.904 4.527 -0.001 0.000 0.356 76 F C -2.246 173.419 175.800 -0.225 0.000 1.142 76 F CA -2.985 54.820 58.000 -0.325 0.000 1.322 76 F CB -0.916 37.657 39.000 -0.712 0.000 1.126 76 F HN -0.002 nan 8.300 nan 0.000 0.599 77 P HA 0.138 nan 4.420 nan 0.000 0.258 77 P C 0.756 178.187 177.300 0.219 0.000 1.172 77 P CA 1.551 64.710 63.100 0.099 0.000 0.762 77 P CB 0.196 31.927 31.700 0.050 0.000 0.764 78 G N 2.315 111.241 108.800 0.211 0.000 2.267 78 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.257 78 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.257 78 G C 1.132 176.269 174.900 0.396 0.000 0.998 78 G CA 0.299 45.555 45.100 0.260 0.000 0.620 78 G HN 0.665 nan 8.290 nan 0.000 0.529 79 H N -0.893 118.302 119.070 0.208 0.000 2.372 79 H HA -0.011 4.545 4.556 -0.000 0.000 0.301 79 H C 2.862 178.200 175.328 0.017 0.000 1.065 79 H CA 1.207 57.354 56.048 0.165 0.000 1.364 79 H CB -0.043 29.706 29.762 -0.022 0.000 1.406 79 H HN 0.511 nan 8.280 nan 0.000 0.521 80 c N 0.994 119.670 118.600 0.128 0.000 2.446 80 c HA -0.028 4.541 4.570 -0.001 0.000 0.277 80 c C 3.081 177.183 174.090 0.019 0.000 1.275 80 c CA 1.232 57.577 56.329 0.026 0.000 1.727 80 c CB -1.300 41.218 42.510 0.012 0.000 2.010 80 c HN 0.679 nan 8.230 nan 0.000 0.486 81 G N -0.529 108.302 108.800 0.052 0.000 2.448 81 G HA2 0.030 3.990 3.960 -0.001 0.000 0.219 81 G HA3 0.030 3.990 3.960 -0.001 0.000 0.219 81 G C 1.636 176.565 174.900 0.049 0.000 1.127 81 G CA 1.014 46.134 45.100 0.033 0.000 0.766 81 G HN 0.687 nan 8.290 nan 0.000 0.552 82 G N -0.744 108.120 108.800 0.107 0.000 2.920 82 G HA2 0.383 4.343 3.960 -0.001 0.000 0.208 82 G HA3 0.383 4.343 3.960 -0.001 0.000 0.208 82 G C 1.143 176.108 174.900 0.108 0.000 1.159 82 G CA 0.472 45.652 45.100 0.134 0.000 0.784 82 G HN 1.357 nan 8.290 nan 0.000 0.535 83 G N -0.365 108.456 108.800 0.035 0.000 2.184 83 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.206 83 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.206 83 G C 0.603 175.448 174.900 -0.092 0.000 0.995 83 G CA -0.039 45.055 45.100 -0.010 0.000 0.651 83 G HN 0.324 nan 8.290 nan 0.000 0.511 84 M N 1.601 121.091 119.600 -0.183 0.000 3.254 84 M HA 0.313 4.793 4.480 -0.001 0.000 0.257 84 M C 0.401 176.595 176.300 -0.176 0.000 1.490 84 M CA 0.670 55.709 55.300 -0.434 0.000 1.620 84 M CB -0.292 31.884 32.600 -0.707 0.000 1.157 84 M HN 0.470 nan 8.290 nan 0.000 0.541 85 K N 2.302 122.719 120.400 0.027 0.000 2.578 85 K HA 0.809 5.129 4.320 -0.001 0.000 0.269 85 K C -1.315 175.563 176.600 0.465 0.000 0.941 85 K CA -0.971 55.495 56.287 0.298 0.000 0.847 85 K CB 1.853 34.392 32.500 0.065 0.000 1.397 85 K HN 0.498 nan 8.250 nan 0.000 0.422 86 I N -1.905 119.066 120.570 0.668 0.000 2.913 86 I HA 0.830 4.999 4.170 -0.001 0.000 0.302 86 I C -1.469 174.888 176.117 0.401 0.000 1.246 86 I CA -1.276 60.339 61.300 0.525 0.000 1.010 86 I CB 2.488 40.730 38.000 0.403 0.000 1.259 86 I HN 0.775 nan 8.210 nan 0.000 0.434 87 A N 6.101 129.001 122.820 0.132 0.000 2.319 87 A HA 0.826 5.146 4.320 -0.001 0.000 0.310 87 A C -0.900 176.596 177.584 -0.147 0.000 1.152 87 A CA -0.496 51.428 52.037 -0.189 0.000 0.783 87 A CB 0.950 19.757 19.000 -0.322 0.000 1.184 87 A HN 0.553 nan 8.150 nan 0.000 0.474 88 I N 2.276 122.714 120.570 -0.221 0.000 2.404 88 I HA 0.280 4.450 4.170 -0.001 0.000 0.293 88 I C 0.091 176.085 176.117 -0.204 0.000 0.992 88 I CA -0.426 60.745 61.300 -0.216 0.000 1.149 88 I CB 1.548 39.346 38.000 -0.337 0.000 1.315 88 I HN 0.832 nan 8.210 nan 0.000 0.446 89 N N 4.823 123.467 118.700 -0.094 0.000 2.462 89 N HA 0.476 5.215 4.740 -0.001 0.000 0.242 89 N C -0.600 174.917 175.510 0.013 0.000 1.010 89 N CA -0.333 52.679 53.050 -0.064 0.000 0.939 89 N CB 1.033 39.505 38.487 -0.026 0.000 1.127 89 N HN 0.757 nan 8.380 nan 0.000 0.509 90 A N 4.355 127.171 122.820 -0.006 0.000 2.260 90 A HA 0.275 4.595 4.320 -0.001 0.000 0.312 90 A C 0.138 177.745 177.584 0.037 0.000 1.321 90 A CA -0.625 51.444 52.037 0.054 0.000 0.928 90 A CB 0.339 19.362 19.000 0.038 0.000 1.158 90 A HN 0.615 nan 8.150 nan 0.000 0.542 91 K N 0.000 120.432 120.400 0.054 0.000 2.780 91 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 91 K CA 0.000 56.306 56.287 0.032 0.000 0.838 91 K CB 0.000 32.518 32.500 0.030 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543