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 1j4r_1_D DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.856 3.960 -0.173 0.000 0.244 1 G C 0.000 174.532 174.900 -0.613 0.000 0.946 1 G CA 0.000 44.235 45.100 -1.442 0.000 0.502 2 V N 1.152 120.871 119.914 -0.324 0.000 2.531 2 V HA 0.732 4.747 4.120 -0.173 0.000 0.301 2 V C -0.742 175.324 176.094 -0.048 0.000 1.034 2 V CA -0.483 61.776 62.300 -0.070 0.000 0.865 2 V CB 1.424 33.283 31.823 0.060 0.000 0.995 2 V HN 0.833 nan 8.190 nan 0.000 0.424 3 Q N 4.759 124.546 119.800 -0.022 0.000 2.271 3 Q HA 0.665 4.901 4.340 -0.173 0.000 0.258 3 Q C -1.732 174.270 176.000 0.003 0.000 0.936 3 Q CA -0.562 55.233 55.803 -0.012 0.000 0.909 3 Q CB 2.021 30.754 28.738 -0.008 0.000 1.253 3 Q HN 0.676 nan 8.270 nan 0.000 0.440 4 V N 4.175 124.089 119.914 0.000 0.000 2.448 4 V HA 0.403 4.419 4.120 -0.173 0.000 0.295 4 V C -0.808 175.292 176.094 0.009 0.000 1.025 4 V CA -0.608 61.694 62.300 0.002 0.000 0.859 4 V CB 1.641 33.464 31.823 0.000 0.000 0.988 4 V HN 0.821 nan 8.190 nan 0.000 0.431 5 E N 2.313 122.521 120.200 0.013 0.000 2.218 5 E HA 0.419 4.665 4.350 -0.173 0.000 0.263 5 E C -0.804 175.807 176.600 0.018 0.000 0.879 5 E CA -0.647 55.763 56.400 0.016 0.000 0.762 5 E CB 2.114 31.823 29.700 0.016 0.000 1.166 5 E HN 0.621 nan 8.360 nan 0.000 0.415 6 T N 2.993 117.559 114.554 0.020 0.000 2.919 6 T HA 0.184 4.430 4.350 -0.173 0.000 0.302 6 T C 1.155 175.866 174.700 0.019 0.000 1.031 6 T CA 0.160 62.273 62.100 0.021 0.000 1.127 6 T CB 0.589 69.472 68.868 0.026 0.000 0.952 6 T HN 0.409 nan 8.240 nan 0.000 0.540 7 I N 0.723 121.304 120.570 0.019 0.000 3.194 7 I HA 0.139 4.205 4.170 -0.173 0.000 0.271 7 I C 0.754 176.880 176.117 0.015 0.000 1.150 7 I CA 0.255 61.566 61.300 0.018 0.000 1.440 7 I CB 0.495 38.508 38.000 0.022 0.000 1.276 7 I HN 0.414 nan 8.210 nan 0.000 0.457 8 S N 0.604 116.312 115.700 0.014 0.000 2.548 8 S HA 0.448 4.814 4.470 -0.173 0.000 0.276 8 S C -2.586 172.017 174.600 0.006 0.000 1.129 8 S CA -0.883 57.323 58.200 0.010 0.000 0.931 8 S CB 2.208 65.415 63.200 0.011 0.000 1.068 8 S HN -0.186 nan 8.310 nan 0.000 0.480 9 P HA 0.306 nan 4.420 nan 0.000 0.275 9 P C 0.217 177.502 177.300 -0.026 0.000 1.227 9 P CA -0.035 63.062 63.100 -0.005 0.000 0.781 9 P CB 0.510 32.211 31.700 0.000 0.000 0.906 10 G N 1.674 110.443 108.800 -0.053 0.000 2.509 10 G HA2 0.134 3.990 3.960 -0.173 0.000 0.269 10 G HA3 0.134 3.990 3.960 -0.173 0.000 0.269 10 G C 0.425 175.265 174.900 -0.100 0.000 1.416 10 G CA -0.342 44.700 45.100 -0.097 0.000 1.052 10 G HN 0.500 nan 8.290 nan 0.000 0.542 11 D N -1.887 118.431 120.400 -0.137 0.000 2.371 11 D HA 0.109 4.645 4.640 -0.173 0.000 0.221 11 D C 1.730 177.970 176.300 -0.100 0.000 0.986 11 D CA 1.024 54.963 54.000 -0.102 0.000 0.899 11 D CB -0.451 40.290 40.800 -0.097 0.000 0.902 11 D HN 1.117 nan 8.370 nan 0.000 0.530 12 G N 1.359 110.058 108.800 -0.168 0.000 2.168 12 G HA2 -0.415 3.441 3.960 -0.173 0.000 0.263 12 G HA3 -0.415 3.441 3.960 -0.173 0.000 0.263 12 G C 1.106 176.008 174.900 0.004 0.000 0.977 12 G CA 0.857 45.911 45.100 -0.076 0.000 0.659 12 G HN 0.669 nan 8.290 nan 0.000 0.533 13 R N -2.207 118.217 120.500 -0.127 0.000 2.573 13 R HA 0.248 4.484 4.340 -0.173 0.000 0.224 13 R C 0.209 176.501 176.300 -0.013 0.000 0.904 13 R CA 0.678 56.800 56.100 0.038 0.000 0.995 13 R CB 0.030 30.351 30.300 0.034 0.000 1.430 13 R HN 0.190 nan 8.270 nan 0.000 0.631 14 T N 2.369 116.787 114.554 -0.226 0.000 3.005 14 T HA 0.397 4.643 4.350 -0.173 0.000 0.323 14 T C -1.146 173.373 174.700 -0.302 0.000 1.131 14 T CA -0.239 61.763 62.100 -0.163 0.000 0.977 14 T CB -0.104 68.689 68.868 -0.125 0.000 1.055 14 T HN 0.003 nan 8.240 nan 0.000 0.562 15 F N 4.206 124.148 119.950 -0.014 0.000 2.422 15 F HA 0.422 4.949 4.527 -0.000 0.000 0.333 15 F C -1.765 174.021 175.800 -0.024 0.000 1.095 15 F CA -2.885 55.106 58.000 -0.016 0.000 1.038 15 F CB 0.980 39.974 39.000 -0.010 0.000 1.156 15 F HN 0.254 nan 8.300 nan 0.000 0.483 16 P HA 0.055 nan 4.420 nan 0.000 0.264 16 P C -1.057 176.271 177.300 0.047 0.000 1.193 16 P CA -0.020 63.105 63.100 0.041 0.000 0.763 16 P CB 0.678 32.374 31.700 -0.006 0.000 0.810 17 K N 2.002 122.409 120.400 0.013 0.000 2.123 17 K HA 0.319 4.535 4.320 -0.173 0.000 0.248 17 K C 0.641 177.235 176.600 -0.010 0.000 0.969 17 K CA -0.990 55.303 56.287 0.010 0.000 0.882 17 K CB 1.341 33.847 32.500 0.009 0.000 1.080 17 K HN 0.357 nan 8.250 nan 0.000 0.441 18 R N 0.902 121.401 120.500 -0.002 0.000 2.502 18 R HA -0.062 4.174 4.340 -0.173 0.000 0.292 18 R C 0.415 176.705 176.300 -0.017 0.000 0.998 18 R CA 1.739 57.836 56.100 -0.004 0.000 1.056 18 R CB -0.328 29.974 30.300 0.004 0.000 0.939 18 R HN 0.931 nan 8.270 nan 0.000 0.411 19 G N 2.826 111.610 108.800 -0.027 0.000 2.258 19 G HA2 -0.266 3.590 3.960 -0.173 0.000 0.233 19 G HA3 -0.266 3.590 3.960 -0.173 0.000 0.233 19 G C -0.041 174.824 174.900 -0.057 0.000 1.006 19 G CA 0.022 45.102 45.100 -0.034 0.000 0.620 19 G HN 0.628 nan 8.290 nan 0.000 0.511 20 Q N 0.942 120.699 119.800 -0.072 0.000 2.340 20 Q HA 0.501 4.737 4.340 -0.173 0.000 0.249 20 Q C -0.360 175.543 176.000 -0.161 0.000 0.957 20 Q CA 0.398 56.144 55.803 -0.095 0.000 0.882 20 Q CB 0.874 29.562 28.738 -0.083 0.000 1.235 20 Q HN 0.189 nan 8.270 nan 0.000 0.439 21 T N 2.019 116.477 114.554 -0.160 0.000 2.744 21 T HA 0.237 4.483 4.350 -0.173 0.000 0.291 21 T C -0.461 174.091 174.700 -0.246 0.000 0.957 21 T CA -0.457 61.512 62.100 -0.218 0.000 1.002 21 T CB 0.162 68.943 68.868 -0.146 0.000 0.919 21 T HN 0.569 nan 8.240 nan 0.000 0.468 22 C N 4.200 123.252 119.300 -0.414 0.000 2.369 22 C HA 0.582 4.938 4.460 -0.173 0.000 0.358 22 C C 0.438 175.362 174.990 -0.110 0.000 1.274 22 C CA -0.955 57.888 59.018 -0.292 0.000 1.935 22 C CB -0.164 27.312 27.740 -0.439 0.000 2.431 22 C HN 0.618 nan 8.230 nan 0.000 0.545 23 V N 5.158 125.058 119.914 -0.022 0.000 2.357 23 V HA 0.640 4.656 4.120 -0.173 0.000 0.284 23 V C 0.146 176.299 176.094 0.099 0.000 1.018 23 V CA -0.171 62.145 62.300 0.026 0.000 0.841 23 V CB 1.064 32.871 31.823 -0.027 0.000 0.991 23 V HN 0.826 nan 8.190 nan 0.000 0.437 24 V N 1.679 121.726 119.914 0.222 0.000 3.141 24 V HA 0.741 4.756 4.120 -0.173 0.000 0.312 24 V C -1.127 175.118 176.094 0.252 0.000 1.157 24 V CA -0.669 61.803 62.300 0.287 0.000 1.041 24 V CB 2.630 34.757 31.823 0.505 0.000 1.071 24 V HN 0.768 nan 8.190 nan 0.000 0.441 25 H N 1.451 120.711 119.070 0.318 0.000 2.600 25 H HA 0.771 5.222 4.556 -0.174 0.000 0.357 25 H C -1.391 174.127 175.328 0.317 0.000 1.106 25 H CA -0.098 56.089 56.048 0.232 0.000 1.193 25 H CB 1.781 31.613 29.762 0.116 0.000 1.594 25 H HN 0.944 nan 8.280 nan 0.000 0.526 26 Y N -0.693 119.840 120.300 0.388 0.000 2.670 26 Y HA 0.637 5.083 4.550 -0.173 0.000 0.334 26 Y C -1.367 174.663 175.900 0.217 0.000 1.185 26 Y CA -0.917 57.380 58.100 0.327 0.000 1.053 26 Y CB 1.229 40.004 38.460 0.525 0.000 1.298 26 Y HN 0.356 nan 8.280 nan 0.000 0.459 27 T N 1.738 116.493 114.554 0.336 0.000 2.937 27 T HA 0.633 4.879 4.350 -0.173 0.000 0.297 27 T C -0.399 174.336 174.700 0.059 0.000 0.991 27 T CA -0.443 61.706 62.100 0.082 0.000 0.990 27 T CB 1.200 70.049 68.868 -0.030 0.000 0.991 27 T HN 1.119 nan 8.240 nan 0.000 0.440 28 G N 2.899 111.540 108.800 -0.265 0.000 2.379 28 G HA2 0.715 4.571 3.960 -0.173 0.000 0.327 28 G HA3 0.715 4.571 3.960 -0.173 0.000 0.327 28 G C -0.803 173.154 174.900 -1.572 0.000 1.145 28 G CA -0.626 43.790 45.100 -1.141 0.000 0.905 28 G HN 0.588 nan 8.290 nan 0.000 0.466 29 M N 1.109 120.117 119.600 -0.985 0.000 2.593 29 M HA 0.444 4.820 4.480 -0.173 0.000 0.290 29 M C -0.235 176.089 176.300 0.039 0.000 1.244 29 M CA -0.629 54.397 55.300 -0.457 0.000 0.857 29 M CB 2.436 34.903 32.600 -0.222 0.000 1.738 29 M HN 0.229 nan 8.290 nan 0.000 0.461 30 L N 1.226 122.551 121.223 0.171 0.000 2.490 30 L HA 0.209 4.445 4.340 -0.173 0.000 0.245 30 L C 1.787 178.708 176.870 0.084 0.000 1.185 30 L CA -0.476 54.472 54.840 0.179 0.000 0.813 30 L CB 0.371 42.519 42.059 0.147 0.000 1.233 30 L HN 0.823 nan 8.230 nan 0.000 0.489 31 E N 0.980 121.226 120.200 0.075 0.000 2.114 31 E HA -0.295 3.951 4.350 -0.173 0.000 0.199 31 E C 1.143 177.763 176.600 0.033 0.000 1.008 31 E CA 2.006 58.437 56.400 0.051 0.000 0.810 31 E CB -0.702 29.027 29.700 0.049 0.000 0.739 31 E HN 0.847 nan 8.360 nan 0.000 0.456 32 D N 0.534 120.954 120.400 0.033 0.000 2.178 32 D HA -0.038 4.498 4.640 -0.173 0.000 0.201 32 D C 1.549 177.856 176.300 0.011 0.000 0.980 32 D CA 1.732 55.745 54.000 0.021 0.000 0.842 32 D CB -0.377 40.436 40.800 0.022 0.000 0.948 32 D HN 0.471 nan 8.370 nan 0.000 0.472 33 G N -0.858 107.947 108.800 0.008 0.000 2.183 33 G HA2 -0.214 3.642 3.960 -0.173 0.000 0.168 33 G HA3 -0.214 3.642 3.960 -0.173 0.000 0.168 33 G C -0.059 174.826 174.900 -0.026 0.000 1.008 33 G CA -0.193 44.899 45.100 -0.014 0.000 0.677 33 G HN 0.393 nan 8.290 nan 0.000 0.498 34 K N 1.455 121.852 120.400 -0.005 0.000 2.312 34 K HA 0.472 4.687 4.320 -0.173 0.000 0.287 34 K C 0.612 177.192 176.600 -0.033 0.000 1.062 34 K CA -0.366 55.918 56.287 -0.005 0.000 0.934 34 K CB 0.662 33.178 32.500 0.028 0.000 1.027 34 K HN 0.269 nan 8.250 nan 0.000 0.478 35 K N 3.890 124.237 120.400 -0.088 0.000 2.298 35 K HA 0.058 4.274 4.320 -0.173 0.000 0.280 35 K C 0.037 176.564 176.600 -0.122 0.000 1.032 35 K CA -0.113 56.048 56.287 -0.210 0.000 0.958 35 K CB 0.319 32.714 32.500 -0.176 0.000 0.978 35 K HN 0.596 nan 8.250 nan 0.000 0.472 36 F N 0.500 120.422 119.950 -0.046 0.000 2.717 36 F HA 0.429 4.850 4.527 -0.175 0.000 0.297 36 F C -0.278 175.519 175.800 -0.006 0.000 1.113 36 F CA -0.766 57.214 58.000 -0.034 0.000 1.319 36 F CB 0.401 39.369 39.000 -0.053 0.000 1.097 36 F HN 0.466 nan 8.300 nan 0.000 0.595 37 D N -0.544 119.778 120.400 -0.131 0.000 2.720 37 D HA 0.414 4.950 4.640 -0.173 0.000 0.239 37 D C -1.671 174.568 176.300 -0.101 0.000 1.218 37 D CA -0.267 53.745 54.000 0.020 0.000 0.748 37 D CB 1.961 42.929 40.800 0.280 0.000 1.387 37 D HN 0.024 nan 8.370 nan 0.000 0.438 38 S N 0.649 116.270 115.700 -0.132 0.000 2.649 38 S HA 0.421 4.786 4.470 -0.173 0.000 0.274 38 S C 0.678 175.100 174.600 -0.297 0.000 1.176 38 S CA 0.166 58.212 58.200 -0.256 0.000 0.988 38 S CB 1.011 64.113 63.200 -0.163 0.000 1.071 38 S HN 0.563 nan 8.310 nan 0.000 0.478 39 S N 4.827 120.211 115.700 -0.526 0.000 2.453 39 S HA -0.030 4.335 4.470 -0.173 0.000 0.231 39 S C 1.639 176.224 174.600 -0.025 0.000 1.005 39 S CA 0.240 58.309 58.200 -0.219 0.000 0.949 39 S CB -0.303 62.810 63.200 -0.144 0.000 0.774 39 S HN 0.775 nan 8.310 nan 0.000 0.510 40 R N 1.317 121.721 120.500 -0.160 0.000 2.073 40 R HA 0.004 4.240 4.340 -0.173 0.000 0.229 40 R C 1.607 177.828 176.300 -0.132 0.000 1.120 40 R CA 1.504 57.449 56.100 -0.257 0.000 0.967 40 R CB -0.460 29.658 30.300 -0.303 0.000 0.862 40 R HN 0.425 nan 8.270 nan 0.000 0.436 41 D N 0.453 120.792 120.400 -0.103 0.000 2.144 41 D HA -0.094 4.442 4.640 -0.173 0.000 0.200 41 D C 1.748 178.029 176.300 -0.032 0.000 0.978 41 D CA 1.087 55.050 54.000 -0.063 0.000 0.833 41 D CB -0.101 40.664 40.800 -0.058 0.000 0.961 41 D HN 0.155 nan 8.370 nan 0.000 0.470 42 R N 0.485 120.972 120.500 -0.022 0.000 2.307 42 R HA 0.057 4.293 4.340 -0.173 0.000 0.199 42 R C 0.293 176.614 176.300 0.035 0.000 1.000 42 R CA 0.067 56.174 56.100 0.011 0.000 1.023 42 R CB -0.380 29.934 30.300 0.023 0.000 0.908 42 R HN 0.208 nan 8.270 nan 0.000 0.473 43 N N 1.275 119.998 118.700 0.038 0.000 2.725 43 N HA -0.210 4.426 4.740 -0.173 0.000 0.251 43 N C -1.090 174.498 175.510 0.129 0.000 1.031 43 N CA 0.549 53.646 53.050 0.079 0.000 0.720 43 N CB -0.329 38.184 38.487 0.044 0.000 0.930 43 N HN 0.187 nan 8.380 nan 0.000 0.543 44 K N 1.102 121.608 120.400 0.176 0.000 2.687 44 K HA 0.329 4.545 4.320 -0.173 0.000 0.249 44 K C -2.765 173.922 176.600 0.144 0.000 0.994 44 K CA -1.544 54.827 56.287 0.139 0.000 0.913 44 K CB 1.528 34.092 32.500 0.107 0.000 1.202 44 K HN -0.031 nan 8.250 nan 0.000 0.460 45 P HA -0.027 nan 4.420 nan 0.000 0.268 45 P C -0.778 176.588 177.300 0.110 0.000 1.205 45 P CA -0.172 62.813 63.100 -0.191 0.000 0.771 45 P CB 0.361 31.835 31.700 -0.377 0.000 0.858 46 F N 3.663 123.689 119.950 0.127 0.000 2.411 46 F HA 0.324 4.745 4.527 -0.177 0.000 0.350 46 F C 0.215 176.162 175.800 0.246 0.000 1.114 46 F CA -0.321 57.822 58.000 0.239 0.000 1.135 46 F CB 0.935 40.202 39.000 0.446 0.000 1.120 46 F HN 0.120 nan 8.300 nan 0.000 0.495 47 K N 7.632 127.744 120.400 -0.480 0.000 2.244 47 K HA 0.550 4.766 4.320 -0.173 0.000 0.260 47 K C -1.500 174.823 176.600 -0.462 0.000 0.951 47 K CA -0.725 55.364 56.287 -0.328 0.000 0.826 47 K CB 2.116 34.498 32.500 -0.195 0.000 1.108 47 K HN 0.595 nan 8.250 nan 0.000 0.433 48 F N -0.079 119.660 119.950 -0.352 0.000 2.641 48 F HA 0.496 4.916 4.527 -0.179 0.000 0.308 48 F C -1.427 174.337 175.800 -0.060 0.000 1.105 48 F CA -1.312 56.555 58.000 -0.222 0.000 0.964 48 F CB 1.416 40.349 39.000 -0.112 0.000 1.294 48 F HN 0.411 nan 8.300 nan 0.000 0.442 49 M N 5.227 124.766 119.600 -0.102 0.000 2.180 49 M HA 0.526 4.902 4.480 -0.173 0.000 0.350 49 M C -1.422 174.854 176.300 -0.041 0.000 1.125 49 M CA -0.665 54.535 55.300 -0.167 0.000 1.031 49 M CB 1.210 33.768 32.600 -0.070 0.000 1.623 49 M HN 0.811 nan 8.290 nan 0.000 0.451 50 L N 4.622 125.770 121.223 -0.125 0.000 2.456 50 L HA 0.233 4.469 4.340 -0.173 0.000 0.272 50 L C 1.274 178.172 176.870 0.047 0.000 1.189 50 L CA 0.872 55.732 54.840 0.033 0.000 0.846 50 L CB 0.460 42.517 42.059 -0.004 0.000 1.111 50 L HN 1.113 nan 8.230 nan 0.000 0.475 51 G N 1.718 110.567 108.800 0.081 0.000 2.162 51 G HA2 -0.249 3.607 3.960 -0.173 0.000 0.260 51 G HA3 -0.249 3.607 3.960 -0.173 0.000 0.260 51 G C 0.773 175.699 174.900 0.044 0.000 0.976 51 G CA -0.055 45.075 45.100 0.049 0.000 0.655 51 G HN 0.578 nan 8.290 nan 0.000 0.533 52 K N 0.039 120.479 120.400 0.067 0.000 2.399 52 K HA 0.272 4.488 4.320 -0.173 0.000 0.204 52 K C 1.151 177.783 176.600 0.052 0.000 1.023 52 K CA 0.241 56.559 56.287 0.052 0.000 1.127 52 K CB 0.527 33.055 32.500 0.047 0.000 0.856 52 K HN 0.521 nan 8.250 nan 0.000 0.514 53 Q N 0.343 120.175 119.800 0.054 0.000 2.434 53 Q HA -0.206 4.030 4.340 -0.173 0.000 0.299 53 Q C 0.085 176.098 176.000 0.022 0.000 1.286 53 Q CA 0.942 56.760 55.803 0.025 0.000 0.872 53 Q CB -1.873 26.866 28.738 0.002 0.000 1.193 53 Q HN 0.402 nan 8.270 nan 0.000 0.466 54 E N -1.113 119.125 120.200 0.062 0.000 2.452 54 E HA 0.156 4.402 4.350 -0.173 0.000 0.197 54 E C 0.545 177.138 176.600 -0.012 0.000 1.022 54 E CA 0.769 57.203 56.400 0.057 0.000 0.890 54 E CB 0.727 30.509 29.700 0.138 0.000 0.918 54 E HN 0.398 nan 8.360 nan 0.000 0.496 55 V N -1.302 118.564 119.914 -0.080 0.000 3.160 55 V HA 0.435 4.451 4.120 -0.173 0.000 0.310 55 V C 0.055 176.008 176.094 -0.235 0.000 1.181 55 V CA -1.605 60.547 62.300 -0.247 0.000 1.047 55 V CB 1.420 32.968 31.823 -0.458 0.000 1.068 55 V HN 0.111 nan 8.190 nan 0.000 0.441 56 I N -0.987 119.377 120.570 -0.343 0.000 2.813 56 I HA 0.318 4.384 4.170 -0.173 0.000 0.287 56 I C 1.692 177.715 176.117 -0.158 0.000 1.196 56 I CA -0.113 60.998 61.300 -0.314 0.000 1.421 56 I CB 0.287 38.014 38.000 -0.455 0.000 1.365 56 I HN 0.891 nan 8.210 nan 0.000 0.591 57 R N 3.675 124.071 120.500 -0.174 0.000 2.119 57 R HA -0.168 4.068 4.340 -0.173 0.000 0.246 57 R C 2.077 178.385 176.300 0.015 0.000 1.146 57 R CA 2.165 58.172 56.100 -0.154 0.000 0.962 57 R CB -0.778 29.274 30.300 -0.413 0.000 0.863 57 R HN 1.046 nan 8.270 nan 0.000 0.442 58 G N -0.450 108.426 108.800 0.127 0.000 2.442 58 G HA2 -0.266 3.590 3.960 -0.173 0.000 0.219 58 G HA3 -0.266 3.590 3.960 -0.173 0.000 0.219 58 G C 0.806 175.779 174.900 0.122 0.000 1.141 58 G CA 0.719 45.958 45.100 0.232 0.000 0.763 58 G HN 0.393 nan 8.290 nan 0.000 0.554 59 W N 0.549 121.743 121.300 -0.176 0.000 2.408 59 W HA 0.146 4.710 4.660 -0.160 0.000 0.311 59 W C 2.603 179.062 176.519 -0.100 0.000 1.190 59 W CA 1.055 58.247 57.345 -0.255 0.000 1.321 59 W CB -0.567 28.576 29.460 -0.529 0.000 1.143 59 W HN 0.263 nan 8.180 nan 0.000 0.501 60 E N 0.628 120.920 120.200 0.153 0.000 2.086 60 E HA -0.264 3.982 4.350 -0.173 0.000 0.200 60 E C 1.776 178.465 176.600 0.148 0.000 1.012 60 E CA 2.372 58.883 56.400 0.185 0.000 0.812 60 E CB -0.245 29.517 29.700 0.104 0.000 0.743 60 E HN 0.367 nan 8.360 nan 0.000 0.453 61 E N -1.239 119.022 120.200 0.101 0.000 2.086 61 E HA 0.012 4.258 4.350 -0.173 0.000 0.190 61 E C 2.108 178.743 176.600 0.059 0.000 0.975 61 E CA 0.605 57.058 56.400 0.088 0.000 0.813 61 E CB -0.241 29.529 29.700 0.117 0.000 0.768 61 E HN 0.404 nan 8.360 nan 0.000 0.457 62 G N 1.282 110.094 108.800 0.020 0.000 2.433 62 G HA2 -0.236 3.620 3.960 -0.173 0.000 0.216 62 G HA3 -0.236 3.620 3.960 -0.173 0.000 0.216 62 G C 1.729 176.591 174.900 -0.064 0.000 1.186 62 G CA 0.765 45.835 45.100 -0.050 0.000 0.779 62 G HN 0.117 nan 8.290 nan 0.000 0.543 63 V N 1.635 121.493 119.914 -0.094 0.000 2.759 63 V HA -0.059 3.957 4.120 -0.173 0.000 0.256 63 V C 3.208 179.355 176.094 0.088 0.000 1.080 63 V CA 1.602 63.887 62.300 -0.026 0.000 1.101 63 V CB -0.604 31.275 31.823 0.094 0.000 0.698 63 V HN 0.478 nan 8.190 nan 0.000 0.477 64 A N -0.644 122.242 122.820 0.110 0.000 2.067 64 A HA -0.227 3.989 4.320 -0.173 0.000 0.219 64 A C 2.111 179.780 177.584 0.142 0.000 1.158 64 A CA 1.368 53.476 52.037 0.118 0.000 0.661 64 A CB -0.344 18.711 19.000 0.093 0.000 0.801 64 A HN 0.624 nan 8.150 nan 0.000 0.452 65 Q N -0.917 118.952 119.800 0.115 0.000 2.451 65 Q HA 0.197 4.433 4.340 -0.173 0.000 0.206 65 Q C -0.003 176.192 176.000 0.326 0.000 0.947 65 Q CA 0.046 55.930 55.803 0.134 0.000 0.937 65 Q CB 0.026 28.798 28.738 0.057 0.000 1.025 65 Q HN 0.660 nan 8.270 nan 0.000 0.511 66 M N 0.649 120.407 119.600 0.263 0.000 2.318 66 M HA 0.210 4.586 4.480 -0.173 0.000 0.347 66 M C -0.041 176.243 176.300 -0.026 0.000 1.175 66 M CA -0.524 54.871 55.300 0.158 0.000 1.075 66 M CB 1.708 34.329 32.600 0.036 0.000 1.614 66 M HN -0.090 nan 8.290 nan 0.000 0.456 67 S N 1.203 116.683 115.700 -0.367 0.000 2.608 67 S HA 0.563 4.929 4.470 -0.173 0.000 0.291 67 S C -0.149 174.254 174.600 -0.329 0.000 1.146 67 S CA -1.084 56.659 58.200 -0.762 0.000 1.043 67 S CB 1.149 63.668 63.200 -1.135 0.000 1.037 67 S HN 0.483 nan 8.310 nan 0.000 0.520 68 V N 2.678 122.428 119.914 -0.273 0.000 2.625 68 V HA 0.324 4.340 4.120 -0.173 0.000 0.305 68 V C 1.757 177.783 176.094 -0.113 0.000 1.055 68 V CA 1.667 63.880 62.300 -0.145 0.000 1.209 68 V CB -0.598 31.152 31.823 -0.121 0.000 0.877 68 V HN 1.585 nan 8.190 nan 0.000 0.489 69 G N 2.943 111.706 108.800 -0.062 0.000 2.195 69 G HA2 -0.258 3.598 3.960 -0.173 0.000 0.246 69 G HA3 -0.258 3.598 3.960 -0.173 0.000 0.246 69 G C 0.275 175.158 174.900 -0.029 0.000 0.984 69 G CA 0.391 45.469 45.100 -0.037 0.000 0.633 69 G HN 0.798 nan 8.290 nan 0.000 0.525 70 Q N 0.216 119.989 119.800 -0.046 0.000 2.299 70 Q HA 0.589 4.825 4.340 -0.173 0.000 0.246 70 Q C 0.186 176.186 176.000 0.000 0.000 0.935 70 Q CA -0.572 55.214 55.803 -0.028 0.000 0.887 70 Q CB 0.531 29.243 28.738 -0.043 0.000 1.223 70 Q HN 0.439 nan 8.270 nan 0.000 0.439 71 R N 1.432 121.938 120.500 0.011 0.000 2.513 71 R HA 0.730 4.966 4.340 -0.173 0.000 0.301 71 R C -1.967 174.345 176.300 0.021 0.000 0.968 71 R CA -0.230 55.886 56.100 0.026 0.000 0.872 71 R CB 1.649 31.969 30.300 0.034 0.000 1.177 71 R HN 0.662 nan 8.270 nan 0.000 0.444 72 A N 3.558 126.390 122.820 0.020 0.000 2.587 72 A HA 0.437 4.653 4.320 -0.173 0.000 0.293 72 A C -1.641 175.957 177.584 0.024 0.000 1.087 72 A CA -0.864 51.182 52.037 0.015 0.000 0.692 72 A CB 1.838 20.839 19.000 0.001 0.000 1.291 72 A HN 0.652 nan 8.150 nan 0.000 0.407 73 K N 1.411 121.828 120.400 0.028 0.000 2.263 73 K HA 0.561 4.777 4.320 -0.173 0.000 0.272 73 K C -1.691 174.934 176.600 0.043 0.000 1.033 73 K CA -0.517 55.798 56.287 0.047 0.000 0.884 73 K CB 0.475 32.998 32.500 0.040 0.000 1.107 73 K HN 0.466 nan 8.250 nan 0.000 0.460 74 L N 3.852 125.119 121.223 0.073 0.000 2.265 74 L HA 0.297 4.533 4.340 -0.173 0.000 0.289 74 L C -0.340 176.620 176.870 0.150 0.000 1.033 74 L CA -0.003 54.879 54.840 0.070 0.000 0.814 74 L CB 1.697 43.748 42.059 -0.014 0.000 1.203 74 L HN 0.576 nan 8.230 nan 0.000 0.423 75 T N 5.236 119.850 114.554 0.100 0.000 2.770 75 T HA 0.622 4.868 4.350 -0.173 0.000 0.297 75 T C 0.056 174.818 174.700 0.103 0.000 0.997 75 T CA -0.141 62.023 62.100 0.108 0.000 0.949 75 T CB 0.349 69.253 68.868 0.060 0.000 0.941 75 T HN 0.237 nan 8.240 nan 0.000 0.457 76 I N 3.269 123.940 120.570 0.169 0.000 2.355 76 I HA 0.290 4.356 4.170 -0.173 0.000 0.288 76 I C 0.885 177.086 176.117 0.140 0.000 0.999 76 I CA -0.849 60.553 61.300 0.169 0.000 1.163 76 I CB 1.500 39.677 38.000 0.294 0.000 1.316 76 I HN 0.609 nan 8.210 nan 0.000 0.454 77 S N 5.632 121.373 115.700 0.067 0.000 2.573 77 S HA 0.208 4.574 4.470 -0.173 0.000 0.277 77 S C -1.833 172.845 174.600 0.130 0.000 1.346 77 S CA -0.882 57.358 58.200 0.068 0.000 1.034 77 S CB 0.591 63.788 63.200 -0.005 0.000 0.879 77 S HN 0.409 nan 8.310 nan 0.000 0.528 78 P HA -0.171 nan 4.420 nan 0.000 0.216 78 P C 1.148 178.518 177.300 0.116 0.000 1.150 78 P CA 1.524 64.698 63.100 0.123 0.000 0.843 78 P CB -0.181 31.589 31.700 0.117 0.000 0.787 79 D N -1.943 118.546 120.400 0.148 0.000 2.309 79 D HA -0.200 4.336 4.640 -0.173 0.000 0.212 79 D C 0.892 177.320 176.300 0.213 0.000 0.968 79 D CA 1.174 55.275 54.000 0.168 0.000 0.882 79 D CB -0.819 40.099 40.800 0.196 0.000 0.918 79 D HN 0.233 nan 8.370 nan 0.000 0.503 80 Y N 0.201 120.492 120.300 -0.016 0.000 2.507 80 Y HA 0.514 4.958 4.550 -0.177 0.000 0.254 80 Y C 1.504 177.356 175.900 -0.082 0.000 1.171 80 Y CA -0.420 57.660 58.100 -0.033 0.000 1.238 80 Y CB 0.734 39.197 38.460 0.004 0.000 1.148 80 Y HN 0.170 nan 8.280 nan 0.000 0.525 81 A N -1.534 121.286 122.820 -0.000 0.000 2.218 81 A HA 0.322 4.538 4.320 -0.173 0.000 0.198 81 A C 0.003 177.303 177.584 -0.474 0.000 1.857 81 A CA 0.021 51.934 52.037 -0.206 0.000 1.620 81 A CB -0.079 18.968 19.000 0.077 0.000 1.424 81 A HN 0.108 nan 8.150 nan 0.000 0.562 82 Y N 0.840 121.133 120.300 -0.012 0.000 2.531 82 Y HA 0.436 4.883 4.550 -0.172 0.000 0.249 82 Y C 1.674 177.538 175.900 -0.060 0.000 1.168 82 Y CA 0.001 58.075 58.100 -0.043 0.000 1.226 82 Y CB 0.196 38.620 38.460 -0.059 0.000 1.177 82 Y HN 0.920 nan 8.280 nan 0.000 0.527 83 G N 1.559 110.387 108.800 0.047 0.000 2.581 83 G HA2 -0.382 3.474 3.960 -0.173 0.000 0.291 83 G HA3 -0.382 3.474 3.960 -0.173 0.000 0.291 83 G C 1.432 176.225 174.900 -0.177 0.000 1.277 83 G CA 0.599 45.685 45.100 -0.025 0.000 0.959 83 G HN 0.548 nan 8.290 nan 0.000 0.554 84 A N -2.166 120.480 122.820 -0.290 0.000 1.933 84 A HA 0.119 4.335 4.320 -0.173 0.000 0.218 84 A C 2.603 179.975 177.584 -0.355 0.000 1.175 84 A CA 3.031 54.688 52.037 -0.633 0.000 0.628 84 A CB -0.845 17.979 19.000 -0.294 0.000 0.814 84 A HN 1.202 nan 8.150 nan 0.000 0.444 85 T N -0.830 113.632 114.554 -0.152 0.000 2.857 85 T HA 0.342 4.588 4.350 -0.173 0.000 0.266 85 T C 1.418 176.081 174.700 -0.061 0.000 1.048 85 T CA 1.367 63.420 62.100 -0.077 0.000 1.139 85 T CB -0.655 68.201 68.868 -0.021 0.000 0.874 85 T HN 1.444 nan 8.240 nan 0.000 0.455 86 G N 0.890 109.680 108.800 -0.016 0.000 2.601 86 G HA2 -0.258 3.598 3.960 -0.173 0.000 0.252 86 G HA3 -0.258 3.598 3.960 -0.173 0.000 0.252 86 G C -0.345 174.536 174.900 -0.031 0.000 1.294 86 G CA 0.217 45.303 45.100 -0.023 0.000 0.912 86 G HN 0.736 nan 8.290 nan 0.000 0.574 87 H N 1.015 119.907 119.070 -0.296 0.000 2.761 87 H HA 0.560 5.013 4.556 -0.173 0.000 0.263 87 H C -2.527 172.670 175.328 -0.218 0.000 1.292 87 H CA -1.291 54.583 56.048 -0.290 0.000 1.540 87 H CB 1.172 30.622 29.762 -0.519 0.000 1.569 87 H HN 0.398 nan 8.280 nan 0.000 0.510 88 P HA 0.044 nan 4.420 nan 0.000 0.255 88 P C 0.866 178.006 177.300 -0.267 0.000 1.161 88 P CA 2.106 65.051 63.100 -0.257 0.000 0.768 88 P CB 0.429 31.998 31.700 -0.219 0.000 0.746 89 G N 2.803 111.511 108.800 -0.153 0.000 2.231 89 G HA2 -0.244 3.612 3.960 -0.173 0.000 0.206 89 G HA3 -0.244 3.612 3.960 -0.173 0.000 0.206 89 G C 0.429 175.300 174.900 -0.048 0.000 0.996 89 G CA 0.267 45.311 45.100 -0.094 0.000 0.645 89 G HN 0.573 nan 8.290 nan 0.000 0.498 90 I N -1.058 119.469 120.570 -0.071 0.000 4.787 90 I HA 0.402 4.468 4.170 -0.173 0.000 0.309 90 I C -0.787 175.205 176.117 -0.209 0.000 1.169 90 I CA -0.023 61.237 61.300 -0.065 0.000 1.360 90 I CB 0.715 38.712 38.000 -0.005 0.000 1.591 90 I HN -0.051 nan 8.210 nan 0.000 0.480 91 I N 4.655 125.046 120.570 -0.298 0.000 2.436 91 I HA 0.422 4.488 4.170 -0.173 0.000 0.289 91 I C -2.497 173.486 176.117 -0.224 0.000 1.010 91 I CA -2.115 58.945 61.300 -0.401 0.000 1.098 91 I CB 1.113 38.737 38.000 -0.626 0.000 1.266 91 I HN -0.029 nan 8.210 nan 0.000 0.434 92 P HA 0.367 nan 4.420 nan 0.000 0.276 92 P C -2.779 174.489 177.300 -0.053 0.000 1.261 92 P CA -1.816 61.241 63.100 -0.073 0.000 0.800 92 P CB -0.110 31.572 31.700 -0.030 0.000 1.066 93 P HA -0.007 nan 4.420 nan 0.000 0.267 93 P C -0.094 177.227 177.300 0.034 0.000 1.200 93 P CA 0.670 63.732 63.100 -0.063 0.000 0.772 93 P CB -0.355 31.361 31.700 0.026 0.000 0.855 94 H N -1.639 117.449 119.070 0.030 0.000 2.713 94 H HA -0.183 4.269 4.556 -0.174 0.000 0.311 94 H C -0.046 175.305 175.328 0.038 0.000 1.175 94 H CA 0.659 56.729 56.048 0.036 0.000 1.143 94 H CB -1.776 28.001 29.762 0.026 0.000 1.434 94 H HN 0.499 nan 8.280 nan 0.000 0.418 95 A N 1.198 124.079 122.820 0.102 0.000 2.276 95 A HA 0.480 4.696 4.320 -0.173 0.000 0.316 95 A C 0.644 178.291 177.584 0.106 0.000 1.229 95 A CA -0.366 51.723 52.037 0.086 0.000 0.851 95 A CB 0.784 19.797 19.000 0.021 0.000 1.165 95 A HN 0.224 nan 8.150 nan 0.000 0.513 96 T N 3.816 118.432 114.554 0.104 0.000 2.794 96 T HA 0.459 4.705 4.350 -0.173 0.000 0.296 96 T C 0.001 174.782 174.700 0.136 0.000 0.949 96 T CA 0.245 62.413 62.100 0.114 0.000 1.101 96 T CB -0.093 68.826 68.868 0.086 0.000 0.905 96 T HN 0.432 nan 8.240 nan 0.000 0.516 97 L N 3.180 124.517 121.223 0.191 0.000 2.331 97 L HA 0.719 4.955 4.340 -0.173 0.000 0.275 97 L C -0.462 176.527 176.870 0.198 0.000 1.022 97 L CA -1.206 53.772 54.840 0.230 0.000 0.812 97 L CB 1.643 43.925 42.059 0.372 0.000 1.257 97 L HN 0.287 nan 8.230 nan 0.000 0.435 98 V N 2.607 122.554 119.914 0.055 0.000 2.407 98 V HA 0.430 4.445 4.120 -0.173 0.000 0.291 98 V C -0.831 175.207 176.094 -0.094 0.000 1.018 98 V CA -0.336 61.992 62.300 0.047 0.000 0.842 98 V CB 1.520 33.353 31.823 0.017 0.000 0.996 98 V HN 0.389 nan 8.190 nan 0.000 0.426 99 F N 2.646 122.674 119.950 0.129 0.000 2.449 99 F HA 0.428 4.851 4.527 -0.173 0.000 0.342 99 F C 0.303 176.150 175.800 0.078 0.000 1.127 99 F CA -0.658 57.428 58.000 0.144 0.000 0.975 99 F CB 1.597 40.731 39.000 0.223 0.000 1.146 99 F HN 0.417 nan 8.300 nan 0.000 0.444 100 D N 4.241 124.795 120.400 0.256 0.000 2.380 100 D HA 0.329 4.865 4.640 -0.173 0.000 0.230 100 D C -1.061 175.381 176.300 0.237 0.000 1.154 100 D CA 0.089 54.190 54.000 0.169 0.000 0.859 100 D CB 1.077 41.938 40.800 0.102 0.000 1.045 100 D HN 0.210 nan 8.370 nan 0.000 0.495 101 V N 4.027 124.033 119.914 0.154 0.000 2.555 101 V HA 0.365 4.381 4.120 -0.173 0.000 0.302 101 V C 0.092 176.245 176.094 0.097 0.000 1.038 101 V CA -0.895 61.487 62.300 0.137 0.000 0.887 101 V CB 1.860 33.612 31.823 -0.118 0.000 0.991 101 V HN 0.497 nan 8.190 nan 0.000 0.434 102 E N 3.378 123.670 120.200 0.153 0.000 2.165 102 E HA 0.443 4.689 4.350 -0.173 0.000 0.266 102 E C -1.433 175.236 176.600 0.115 0.000 0.889 102 E CA -0.924 55.546 56.400 0.116 0.000 0.756 102 E CB 1.823 31.605 29.700 0.137 0.000 1.131 102 E HN 0.577 nan 8.360 nan 0.000 0.411 103 L N 7.058 128.316 121.223 0.058 0.000 2.334 103 L HA 0.190 4.426 4.340 -0.173 0.000 0.286 103 L C 0.312 177.199 176.870 0.027 0.000 1.108 103 L CA 0.316 55.182 54.840 0.043 0.000 0.875 103 L CB 0.073 42.131 42.059 -0.002 0.000 1.246 103 L HN 0.838 nan 8.230 nan 0.000 0.439 104 L N 3.931 125.180 121.223 0.044 0.000 1.988 104 L HA -0.028 4.208 4.340 -0.173 0.000 0.207 104 L C 0.885 177.753 176.870 -0.002 0.000 1.071 104 L CA 1.201 56.057 54.840 0.027 0.000 0.744 104 L CB -0.538 41.535 42.059 0.024 0.000 0.893 104 L HN 0.676 nan 8.230 nan 0.000 0.433 105 K N -1.034 119.358 120.400 -0.013 0.000 2.615 105 K HA 0.561 4.777 4.320 -0.173 0.000 0.291 105 K C -1.546 175.026 176.600 -0.046 0.000 1.017 105 K CA -0.842 55.427 56.287 -0.031 0.000 0.882 105 K CB 1.697 34.181 32.500 -0.027 0.000 1.522 105 K HN -0.127 nan 8.250 nan 0.000 0.412 106 L N 1.309 122.499 121.223 -0.054 0.000 2.346 106 L HA 0.540 4.776 4.340 -0.173 0.000 0.274 106 L C -0.534 176.299 176.870 -0.061 0.000 1.007 106 L CA -0.416 54.382 54.840 -0.070 0.000 0.818 106 L CB 1.929 43.948 42.059 -0.068 0.000 1.284 106 L HN 0.924 nan 8.230 nan 0.000 0.424 107 E N 0.000 120.157 120.200 -0.072 0.000 2.725 107 E HA 0.000 4.246 4.350 -0.173 0.000 0.291 107 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 107 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440