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 3da7_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKKAVINGEQ IRSISDLHQT LKKELALPEY YGENLDALWD CLTGWVEYPL DATA SEQUENCE VLEWRQFEQS KQLTENGAES VLQVFREAKA EGCDITIILS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 3.868 124.260 120.400 -0.013 0.000 2.436 2 K HA 0.282 4.602 4.320 0.000 0.000 0.275 2 K C -0.809 175.785 176.600 -0.010 0.000 0.999 2 K CA 0.486 56.759 56.287 -0.024 0.000 0.980 2 K CB 0.789 33.258 32.500 -0.051 0.000 0.919 2 K HN 0.360 nan 8.250 nan 0.000 0.484 3 K N 2.504 122.894 120.400 -0.016 0.000 2.507 3 K HA 0.529 4.849 4.320 0.000 0.000 0.252 3 K C -1.720 174.865 176.600 -0.025 0.000 0.943 3 K CA -0.774 55.505 56.287 -0.014 0.000 0.808 3 K CB 1.664 34.157 32.500 -0.013 0.000 1.142 3 K HN 0.731 nan 8.250 nan 0.000 0.426 4 A N 3.647 126.448 122.820 -0.030 0.000 2.271 4 A HA 0.545 4.865 4.320 0.000 0.000 0.317 4 A C -0.923 176.611 177.584 -0.085 0.000 1.245 4 A CA -0.617 51.387 52.037 -0.055 0.000 0.857 4 A CB 1.080 20.051 19.000 -0.049 0.000 1.175 4 A HN 0.430 nan 8.150 nan 0.000 0.512 5 V N 3.906 123.769 119.914 -0.086 0.000 2.513 5 V HA 0.466 4.586 4.120 0.000 0.000 0.299 5 V C -0.361 175.648 176.094 -0.142 0.000 1.035 5 V CA -0.242 62.005 62.300 -0.089 0.000 0.889 5 V CB 1.522 33.316 31.823 -0.049 0.000 0.988 5 V HN 0.754 nan 8.190 nan 0.000 0.440 6 I N 3.836 124.296 120.570 -0.183 0.000 2.418 6 I HA 0.389 4.559 4.170 0.000 0.000 0.287 6 I C -0.296 175.766 176.117 -0.091 0.000 1.008 6 I CA -0.382 60.767 61.300 -0.252 0.000 1.104 6 I CB 1.683 39.289 38.000 -0.656 0.000 1.264 6 I HN 0.564 nan 8.210 nan 0.000 0.438 7 N N 4.726 123.400 118.700 -0.044 0.000 2.719 7 N HA 0.177 4.917 4.740 0.000 0.000 0.243 7 N C 1.367 176.914 175.510 0.062 0.000 1.104 7 N CA -0.096 52.970 53.050 0.025 0.000 0.981 7 N CB 1.298 39.793 38.487 0.013 0.000 1.290 7 N HN 0.849 nan 8.380 nan 0.000 0.513 8 G N 2.043 110.938 108.800 0.158 0.000 2.556 8 G HA2 -0.376 3.584 3.960 0.000 0.000 0.220 8 G HA3 -0.376 3.584 3.960 0.000 0.000 0.220 8 G C 1.424 176.395 174.900 0.119 0.000 1.156 8 G CA 0.847 46.082 45.100 0.225 0.000 0.766 8 G HN 0.632 nan 8.290 nan 0.000 0.583 9 E N 0.760 121.010 120.200 0.083 0.000 2.409 9 E HA -0.123 4.227 4.350 0.000 0.000 0.198 9 E C 1.852 178.474 176.600 0.037 0.000 1.024 9 E CA 0.920 57.350 56.400 0.050 0.000 0.861 9 E CB -0.396 29.328 29.700 0.040 0.000 0.788 9 E HN 0.621 nan 8.360 nan 0.000 0.521 10 Q N 0.333 120.155 119.800 0.036 0.000 2.356 10 Q HA 0.269 4.609 4.340 0.000 0.000 0.205 10 Q C 0.524 176.537 176.000 0.021 0.000 0.901 10 Q CA -0.189 55.627 55.803 0.022 0.000 0.938 10 Q CB 0.549 29.296 28.738 0.014 0.000 1.081 10 Q HN 0.320 nan 8.270 nan 0.000 0.517 11 I N 1.369 121.958 120.570 0.031 0.000 2.618 11 I HA -0.065 4.105 4.170 0.000 0.000 0.284 11 I C 1.269 177.404 176.117 0.030 0.000 1.146 11 I CA 0.482 61.800 61.300 0.031 0.000 1.425 11 I CB 0.627 38.659 38.000 0.053 0.000 1.383 11 I HN 0.062 nan 8.210 nan 0.000 0.562 12 R N 3.110 123.627 120.500 0.028 0.000 2.225 12 R HA 0.148 4.488 4.340 0.000 0.000 0.194 12 R C 0.065 176.384 176.300 0.031 0.000 0.957 12 R CA 0.351 56.466 56.100 0.026 0.000 1.042 12 R CB 0.324 30.638 30.300 0.023 0.000 1.004 12 R HN 0.861 nan 8.270 nan 0.000 0.509 13 S N -1.621 114.103 115.700 0.040 0.000 2.656 13 S HA 0.095 4.565 4.470 0.000 0.000 0.265 13 S C 0.273 174.912 174.600 0.066 0.000 1.132 13 S CA -0.856 57.373 58.200 0.049 0.000 0.819 13 S CB 0.355 63.583 63.200 0.046 0.000 1.119 13 S HN -0.060 nan 8.310 nan 0.000 0.476 14 I N 1.940 122.560 120.570 0.083 0.000 2.286 14 I HA -0.062 4.108 4.170 0.000 0.000 0.248 14 I C 2.232 178.451 176.117 0.170 0.000 1.115 14 I CA 2.128 63.498 61.300 0.118 0.000 1.392 14 I CB -0.727 37.358 38.000 0.140 0.000 1.065 14 I HN 0.716 nan 8.210 nan 0.000 0.418 15 S N -0.005 115.783 115.700 0.147 0.000 2.355 15 S HA -0.219 4.251 4.470 0.000 0.000 0.222 15 S C 1.764 176.448 174.600 0.140 0.000 1.031 15 S CA 1.565 59.858 58.200 0.156 0.000 0.993 15 S CB -0.509 62.745 63.200 0.089 0.000 0.859 15 S HN 0.620 nan 8.310 nan 0.000 0.453 16 D N 1.074 121.527 120.400 0.087 0.000 2.144 16 D HA -0.086 4.554 4.640 0.000 0.000 0.199 16 D C 1.851 178.178 176.300 0.044 0.000 0.984 16 D CA 0.531 54.567 54.000 0.060 0.000 0.834 16 D CB -0.266 40.557 40.800 0.039 0.000 0.955 16 D HN 0.213 nan 8.370 nan 0.000 0.465 17 L N 0.188 121.428 121.223 0.029 0.000 2.046 17 L HA -0.142 4.198 4.340 0.000 0.000 0.208 17 L C 2.113 178.956 176.870 -0.045 0.000 1.077 17 L CA 1.863 56.675 54.840 -0.048 0.000 0.747 17 L CB -0.897 41.123 42.059 -0.064 0.000 0.896 17 L HN 0.201 nan 8.230 nan 0.000 0.432 18 H N -0.473 118.660 119.070 0.105 0.000 2.389 18 H HA -0.109 4.447 4.556 0.000 0.000 0.299 18 H C 2.202 177.650 175.328 0.200 0.000 1.081 18 H CA 1.849 58.020 56.048 0.205 0.000 1.345 18 H CB 0.070 29.961 29.762 0.214 0.000 1.393 18 H HN 0.557 nan 8.280 nan 0.000 0.520 19 Q N -0.477 119.462 119.800 0.231 0.000 2.119 19 Q HA -0.088 4.252 4.340 0.000 0.000 0.201 19 Q C 2.269 178.302 176.000 0.055 0.000 0.972 19 Q CA 1.709 57.596 55.803 0.139 0.000 0.847 19 Q CB 0.050 28.844 28.738 0.093 0.000 0.903 19 Q HN 0.311 nan 8.270 nan 0.000 0.433 20 T N 1.365 115.930 114.554 0.017 0.000 2.720 20 T HA -0.127 4.223 4.350 0.000 0.000 0.268 20 T C 1.802 176.466 174.700 -0.060 0.000 1.037 20 T CA 0.929 63.006 62.100 -0.039 0.000 1.144 20 T CB -0.218 68.601 68.868 -0.083 0.000 0.864 20 T HN 0.182 nan 8.240 nan 0.000 0.444 21 L N 0.736 121.928 121.223 -0.051 0.000 2.012 21 L HA -0.147 4.193 4.340 0.000 0.000 0.210 21 L C 2.731 179.522 176.870 -0.132 0.000 1.073 21 L CA 1.557 56.361 54.840 -0.061 0.000 0.748 21 L CB -0.547 41.522 42.059 0.017 0.000 0.891 21 L HN 0.250 nan 8.230 nan 0.000 0.431 22 K N 0.677 120.980 120.400 -0.161 0.000 2.074 22 K HA -0.285 4.035 4.320 0.000 0.000 0.209 22 K C 2.204 178.727 176.600 -0.128 0.000 1.048 22 K CA 1.942 58.085 56.287 -0.239 0.000 0.926 22 K CB 0.054 32.514 32.500 -0.067 0.000 0.713 22 K HN 0.007 nan 8.250 nan 0.000 0.444 23 K N 0.680 121.039 120.400 -0.069 0.000 2.044 23 K HA -0.072 4.248 4.320 0.000 0.000 0.204 23 K C 1.898 178.470 176.600 -0.048 0.000 1.049 23 K CA 1.412 57.670 56.287 -0.048 0.000 0.945 23 K CB 0.100 32.581 32.500 -0.032 0.000 0.724 23 K HN 0.090 nan 8.250 nan 0.000 0.440 24 E N 0.314 120.481 120.200 -0.056 0.000 2.152 24 E HA -0.081 4.269 4.350 0.000 0.000 0.192 24 E C 1.700 178.278 176.600 -0.036 0.000 0.983 24 E CA 0.943 57.313 56.400 -0.050 0.000 0.818 24 E CB 0.109 29.769 29.700 -0.067 0.000 0.758 24 E HN 0.370 nan 8.360 nan 0.000 0.467 25 L N -0.211 120.989 121.223 -0.039 0.000 2.607 25 L HA 0.265 4.605 4.340 0.000 0.000 0.228 25 L C 0.697 177.585 176.870 0.030 0.000 1.123 25 L CA 0.149 54.983 54.840 -0.010 0.000 0.890 25 L CB -0.022 42.031 42.059 -0.010 0.000 1.103 25 L HN -0.062 nan 8.230 nan 0.000 0.468 26 A N 0.979 123.798 122.820 -0.001 0.000 2.667 26 A HA -0.193 4.127 4.320 0.000 0.000 0.298 26 A C 0.202 177.837 177.584 0.086 0.000 1.483 26 A CA 0.432 52.491 52.037 0.038 0.000 0.738 26 A CB -2.365 16.676 19.000 0.069 0.000 1.067 26 A HN 0.332 nan 8.150 nan 0.000 0.451 27 L N -0.412 120.740 121.223 -0.118 0.000 2.439 27 L HA 0.447 4.787 4.340 0.000 0.000 0.261 27 L C -1.551 175.026 176.870 -0.488 0.000 1.153 27 L CA -2.248 52.358 54.840 -0.390 0.000 0.808 27 L CB 0.168 41.880 42.059 -0.578 0.000 1.126 27 L HN 0.189 nan 8.230 nan 0.000 0.460 28 P HA -0.047 nan 4.420 nan 0.000 0.268 28 P C 0.255 177.193 177.300 -0.604 0.000 1.208 28 P CA -0.096 62.492 63.100 -0.853 0.000 0.777 28 P CB 0.579 31.425 31.700 -1.423 0.000 0.875 29 E N 1.719 121.666 120.200 -0.422 0.000 2.160 29 E HA -0.218 4.132 4.350 0.000 0.000 0.195 29 E C 1.135 177.662 176.600 -0.123 0.000 0.991 29 E CA 1.621 57.902 56.400 -0.197 0.000 0.810 29 E CB -0.779 28.863 29.700 -0.097 0.000 0.742 29 E HN 0.601 nan 8.360 nan 0.000 0.466 30 Y N -1.397 118.873 120.300 -0.049 0.000 2.462 30 Y HA 0.175 4.725 4.550 0.000 0.000 0.293 30 Y C -0.156 175.728 175.900 -0.028 0.000 1.195 30 Y CA -1.148 56.926 58.100 -0.043 0.000 1.276 30 Y CB -1.717 36.707 38.460 -0.060 0.000 1.082 30 Y HN -0.109 nan 8.280 nan 0.000 0.514 31 Y N 2.686 122.889 120.300 -0.163 0.000 2.916 31 Y HA 0.151 4.701 4.550 0.000 0.000 0.344 31 Y C 1.594 177.490 175.900 -0.006 0.000 1.282 31 Y CA 0.185 58.236 58.100 -0.082 0.000 1.604 31 Y CB 0.806 39.171 38.460 -0.159 0.000 1.207 31 Y HN 0.364 nan 8.280 nan 0.000 0.561 32 G N 3.664 112.149 108.800 -0.525 0.000 2.679 32 G HA2 -0.119 3.841 3.960 0.000 0.000 0.212 32 G HA3 -0.119 3.841 3.960 0.000 0.000 0.212 32 G C 0.259 174.744 174.900 -0.693 0.000 1.137 32 G CA 0.421 45.241 45.100 -0.468 0.000 0.787 32 G HN 0.926 nan 8.290 nan 0.000 0.534 33 E N -0.589 118.804 120.200 -1.344 0.000 2.297 33 E HA -0.237 4.113 4.350 0.000 0.000 0.228 33 E C -0.140 175.770 176.600 -1.150 0.000 1.213 33 E CA 0.642 56.394 56.400 -1.081 0.000 0.712 33 E CB -1.748 27.724 29.700 -0.380 0.000 1.202 33 E HN 0.879 nan 8.360 nan 0.000 0.376 34 N N -1.857 116.232 118.700 -1.017 0.000 2.853 34 N HA 0.431 5.171 4.740 0.000 0.000 0.258 34 N C 0.308 175.733 175.510 -0.142 0.000 1.444 34 N CA -1.004 51.752 53.050 -0.491 0.000 0.837 34 N CB 0.478 38.818 38.487 -0.246 0.000 1.489 34 N HN -0.069 nan 8.380 nan 0.000 0.529 35 L N -0.609 120.661 121.223 0.078 0.000 2.156 35 L HA -0.017 4.323 4.340 0.000 0.000 0.208 35 L C 0.867 177.842 176.870 0.175 0.000 1.095 35 L CA 1.107 56.065 54.840 0.197 0.000 0.770 35 L CB -0.406 41.752 42.059 0.165 0.000 0.914 35 L HN 0.635 nan 8.230 nan 0.000 0.439 36 D N 0.423 120.882 120.400 0.099 0.000 2.123 36 D HA -0.102 4.538 4.640 0.000 0.000 0.200 36 D C 2.259 178.662 176.300 0.171 0.000 0.976 36 D CA 1.387 55.467 54.000 0.133 0.000 0.831 36 D CB 0.142 40.979 40.800 0.062 0.000 0.974 36 D HN 0.283 nan 8.370 nan 0.000 0.469 37 A N 1.327 124.188 122.820 0.067 0.000 1.883 37 A HA -0.168 4.152 4.320 0.000 0.000 0.217 37 A C 2.199 179.954 177.584 0.286 0.000 1.186 37 A CA 1.041 53.124 52.037 0.077 0.000 0.624 37 A CB -0.771 18.086 19.000 -0.238 0.000 0.822 37 A HN 0.215 nan 8.150 nan 0.000 0.444 38 L N -0.741 120.688 121.223 0.344 0.000 2.012 38 L HA -0.169 4.171 4.340 0.000 0.000 0.210 38 L C 2.329 179.327 176.870 0.212 0.000 1.073 38 L CA 2.286 57.352 54.840 0.378 0.000 0.748 38 L CB -0.754 41.535 42.059 0.383 0.000 0.891 38 L HN 0.706 nan 8.230 nan 0.000 0.431 39 W N 0.414 121.753 121.300 0.066 0.000 2.342 39 W HA -0.288 4.372 4.660 0.000 0.000 0.297 39 W C 2.050 178.608 176.519 0.065 0.000 1.213 39 W CA 1.879 59.243 57.345 0.033 0.000 1.251 39 W CB -0.247 29.233 29.460 0.033 0.000 1.136 39 W HN 0.403 nan 8.180 nan 0.000 0.526 40 D N -0.201 120.251 120.400 0.087 0.000 2.144 40 D HA -0.161 4.479 4.640 0.000 0.000 0.200 40 D C 2.218 178.518 176.300 -0.000 0.000 0.978 40 D CA 1.780 55.793 54.000 0.021 0.000 0.833 40 D CB -0.612 40.269 40.800 0.134 0.000 0.961 40 D HN 0.029 nan 8.370 nan 0.000 0.470 41 C N -0.159 119.177 119.300 0.059 0.000 2.457 41 C HA 0.077 4.537 4.460 0.000 0.000 0.278 41 C C 2.805 177.827 174.990 0.054 0.000 1.309 41 C CA 0.023 59.094 59.018 0.089 0.000 1.735 41 C CB -1.014 26.747 27.740 0.035 0.000 1.992 41 C HN 0.419 nan 8.230 nan 0.000 0.493 42 L N 1.052 122.228 121.223 -0.078 0.000 2.141 42 L HA -0.097 4.243 4.340 0.000 0.000 0.209 42 L C 2.669 179.473 176.870 -0.111 0.000 1.094 42 L CA 2.097 56.885 54.840 -0.087 0.000 0.763 42 L CB -0.952 40.976 42.059 -0.218 0.000 0.908 42 L HN 0.549 nan 8.230 nan 0.000 0.437 43 T N -4.638 109.714 114.554 -0.336 0.000 3.037 43 T HA 0.137 4.487 4.350 0.000 0.000 0.251 43 T C 1.137 175.768 174.700 -0.115 0.000 1.079 43 T CA 0.552 62.456 62.100 -0.327 0.000 1.067 43 T CB 0.495 68.974 68.868 -0.648 0.000 0.948 43 T HN 0.279 nan 8.240 nan 0.000 0.496 44 G N -0.410 108.370 108.800 -0.033 0.000 4.849 44 G HA2 0.451 4.411 3.960 0.000 0.000 0.247 44 G HA3 0.451 4.411 3.960 0.000 0.000 0.247 44 G C -0.247 174.782 174.900 0.214 0.000 1.128 44 G CA -0.449 44.689 45.100 0.063 0.000 0.864 44 G HN 0.368 nan 8.290 nan 0.000 0.567 45 W N 0.287 121.540 121.300 -0.078 0.000 5.513 45 W HA 0.066 4.726 4.660 -0.000 0.000 0.157 45 W C -1.023 175.404 176.519 -0.154 0.000 2.440 45 W CA 0.209 57.499 57.345 -0.092 0.000 1.880 45 W CB 0.061 29.473 29.460 -0.080 0.000 0.675 45 W HN -0.030 nan 8.180 nan 0.000 1.113 46 V N 4.830 124.637 119.914 -0.179 0.000 2.763 46 V HA 0.028 4.148 4.120 0.000 0.000 0.306 46 V C 0.307 175.982 176.094 -0.698 0.000 1.059 46 V CA 0.818 62.851 62.300 -0.445 0.000 1.138 46 V CB 0.786 32.393 31.823 -0.359 0.000 0.940 46 V HN -0.019 nan 8.190 nan 0.000 0.489 47 E N 3.296 123.095 120.200 -0.668 0.000 2.216 47 E HA 0.426 4.776 4.350 0.000 0.000 0.279 47 E C -1.201 175.030 176.600 -0.616 0.000 0.997 47 E CA -0.311 55.767 56.400 -0.537 0.000 0.817 47 E CB 1.534 31.025 29.700 -0.347 0.000 1.096 47 E HN 0.550 nan 8.360 nan 0.000 0.393 48 Y N 0.671 120.929 120.300 -0.070 0.000 2.534 48 Y HA 0.368 4.918 4.550 0.000 0.000 0.329 48 Y C -1.626 174.251 175.900 -0.037 0.000 1.154 48 Y CA -2.326 55.751 58.100 -0.040 0.000 1.192 48 Y CB 0.079 38.523 38.460 -0.028 0.000 1.275 48 Y HN 0.323 nan 8.280 nan 0.000 0.491 49 P HA 0.252 nan 4.420 nan 0.000 0.272 49 P C -1.469 175.945 177.300 0.189 0.000 1.223 49 P CA -0.302 62.916 63.100 0.195 0.000 0.784 49 P CB 0.616 32.372 31.700 0.093 0.000 0.923 50 L N 2.431 123.824 121.223 0.283 0.000 2.410 50 L HA 0.479 4.819 4.340 0.000 0.000 0.270 50 L C -1.265 175.688 176.870 0.138 0.000 0.983 50 L CA -0.687 54.273 54.840 0.200 0.000 0.822 50 L CB 2.225 44.468 42.059 0.306 0.000 1.285 50 L HN 0.065 nan 8.230 nan 0.000 0.409 51 V N 5.799 125.756 119.914 0.072 0.000 2.347 51 V HA 0.379 4.499 4.120 0.000 0.000 0.280 51 V C -0.367 175.734 176.094 0.012 0.000 1.021 51 V CA -0.488 61.836 62.300 0.040 0.000 0.847 51 V CB 1.320 33.156 31.823 0.020 0.000 0.990 51 V HN 0.640 nan 8.190 nan 0.000 0.444 52 L N 5.208 126.423 121.223 -0.013 0.000 2.255 52 L HA 0.477 4.817 4.340 0.000 0.000 0.289 52 L C 0.178 177.016 176.870 -0.053 0.000 1.046 52 L CA 0.324 55.106 54.840 -0.097 0.000 0.816 52 L CB 0.972 42.873 42.059 -0.264 0.000 1.197 52 L HN 0.768 nan 8.230 nan 0.000 0.427 53 E N 5.481 125.658 120.200 -0.038 0.000 2.070 53 E HA 0.066 4.416 4.350 0.000 0.000 0.261 53 E C -1.468 175.173 176.600 0.069 0.000 0.926 53 E CA -0.564 55.846 56.400 0.017 0.000 0.760 53 E CB 0.458 30.163 29.700 0.008 0.000 1.133 53 E HN 0.633 nan 8.360 nan 0.000 0.420 54 W N 6.378 127.633 121.300 -0.074 0.000 2.316 54 W HA 0.292 4.952 4.660 0.000 0.000 0.339 54 W C -0.506 176.033 176.519 0.032 0.000 1.002 54 W CA -1.059 56.273 57.345 -0.023 0.000 1.465 54 W CB 0.223 29.668 29.460 -0.024 0.000 1.300 54 W HN 0.510 nan 8.180 nan 0.000 0.378 55 R N 4.512 125.230 120.500 0.362 0.000 2.539 55 R HA 0.079 4.419 4.340 0.000 0.000 0.275 55 R C 0.671 177.155 176.300 0.308 0.000 1.077 55 R CA -0.160 56.089 56.100 0.249 0.000 1.097 55 R CB 0.517 30.899 30.300 0.136 0.000 1.018 55 R HN 0.311 nan 8.270 nan 0.000 0.483 56 Q N 1.522 121.439 119.800 0.195 0.000 2.452 56 Q HA -0.276 4.064 4.340 0.000 0.000 0.318 56 Q C 0.266 176.363 176.000 0.162 0.000 1.386 56 Q CA 0.694 56.586 55.803 0.147 0.000 0.872 56 Q CB -2.155 26.652 28.738 0.115 0.000 1.151 56 Q HN 0.754 nan 8.270 nan 0.000 0.417 57 F N 1.585 121.508 119.950 -0.045 0.000 2.095 57 F HA -0.182 4.345 4.527 0.000 0.000 0.298 57 F C 1.891 177.568 175.800 -0.205 0.000 1.104 57 F CA 2.217 60.031 58.000 -0.310 0.000 1.232 57 F CB 0.276 38.954 39.000 -0.537 0.000 0.987 57 F HN 0.101 nan 8.300 nan 0.000 0.475 58 E N 0.094 120.159 120.200 -0.226 0.000 2.150 58 E HA -0.240 4.111 4.350 0.000 0.000 0.193 58 E C 2.122 178.590 176.600 -0.221 0.000 0.985 58 E CA 1.086 57.317 56.400 -0.281 0.000 0.814 58 E CB -0.541 29.105 29.700 -0.089 0.000 0.752 58 E HN 0.516 nan 8.360 nan 0.000 0.466 59 Q N 0.646 120.377 119.800 -0.116 0.000 2.084 59 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 59 Q C 2.237 178.195 176.000 -0.070 0.000 0.978 59 Q CA 1.679 57.446 55.803 -0.061 0.000 0.844 59 Q CB -0.178 28.561 28.738 0.000 0.000 0.898 59 Q HN 0.077 nan 8.270 nan 0.000 0.426 60 S N 0.264 115.919 115.700 -0.074 0.000 2.365 60 S HA -0.231 4.239 4.470 0.000 0.000 0.225 60 S C 1.692 176.228 174.600 -0.107 0.000 1.039 60 S CA 1.687 59.886 58.200 -0.002 0.000 1.033 60 S CB -0.229 63.093 63.200 0.202 0.000 0.887 60 S HN 0.349 nan 8.310 nan 0.000 0.447 61 K N 0.737 120.949 120.400 -0.313 0.000 2.032 61 K HA -0.149 4.171 4.320 0.000 0.000 0.209 61 K C 2.477 179.005 176.600 -0.120 0.000 1.048 61 K CA 1.383 57.517 56.287 -0.254 0.000 0.927 61 K CB -0.206 32.075 32.500 -0.364 0.000 0.712 61 K HN 0.157 nan 8.250 nan 0.000 0.441 62 Q N 0.779 120.514 119.800 -0.107 0.000 2.096 62 Q HA -0.053 4.287 4.340 0.000 0.000 0.204 62 Q C 1.604 177.588 176.000 -0.027 0.000 0.982 62 Q CA 1.333 57.103 55.803 -0.056 0.000 0.850 62 Q CB 0.032 28.741 28.738 -0.049 0.000 0.901 62 Q HN 0.252 nan 8.270 nan 0.000 0.422 63 L N -0.469 120.743 121.223 -0.018 0.000 2.599 63 L HA 0.047 4.387 4.340 0.000 0.000 0.230 63 L C 0.970 177.853 176.870 0.021 0.000 1.141 63 L CA 1.077 55.922 54.840 0.007 0.000 0.877 63 L CB 0.043 42.114 42.059 0.020 0.000 1.009 63 L HN 0.266 nan 8.230 nan 0.000 0.447 64 T N -5.387 109.178 114.554 0.018 0.000 3.275 64 T HA 0.169 4.519 4.350 0.000 0.000 0.298 64 T C 0.382 175.100 174.700 0.031 0.000 0.988 64 T CA -0.384 61.740 62.100 0.039 0.000 0.936 64 T CB 0.012 68.922 68.868 0.070 0.000 1.159 64 T HN 0.338 nan 8.240 nan 0.000 0.519 65 E N 1.452 121.659 120.200 0.012 0.000 2.539 65 E HA -0.319 4.031 4.350 0.000 0.000 0.253 65 E C 0.445 177.050 176.600 0.008 0.000 1.145 65 E CA 0.484 56.889 56.400 0.009 0.000 0.738 65 E CB -2.313 27.398 29.700 0.019 0.000 1.308 65 E HN 0.642 nan 8.360 nan 0.000 0.409 66 N N -2.568 116.127 118.700 -0.008 0.000 2.948 66 N HA -0.184 4.556 4.740 0.000 0.000 0.239 66 N C 1.036 176.562 175.510 0.027 0.000 0.954 66 N CA 1.352 54.394 53.050 -0.013 0.000 0.941 66 N CB -1.187 37.295 38.487 -0.008 0.000 1.101 66 N HN 0.517 nan 8.380 nan 0.000 0.579 67 G N -0.445 108.388 108.800 0.055 0.000 2.470 67 G HA2 0.013 3.973 3.960 0.000 0.000 0.220 67 G HA3 0.013 3.973 3.960 0.000 0.000 0.220 67 G C 1.560 176.549 174.900 0.149 0.000 1.121 67 G CA 1.173 46.334 45.100 0.102 0.000 0.766 67 G HN 0.599 nan 8.290 nan 0.000 0.553 68 A N 0.857 123.756 122.820 0.132 0.000 1.940 68 A HA -0.060 4.260 4.320 0.000 0.000 0.219 68 A C 2.165 179.883 177.584 0.222 0.000 1.176 68 A CA 2.204 54.382 52.037 0.235 0.000 0.631 68 A CB -0.327 18.685 19.000 0.020 0.000 0.814 68 A HN 0.381 nan 8.150 nan 0.000 0.446 69 E N 0.512 120.777 120.200 0.110 0.000 2.072 69 E HA -0.092 4.258 4.350 0.000 0.000 0.191 69 E C 2.164 178.877 176.600 0.188 0.000 0.985 69 E CA 1.654 58.153 56.400 0.164 0.000 0.801 69 E CB -0.333 29.422 29.700 0.092 0.000 0.750 69 E HN 0.530 nan 8.360 nan 0.000 0.452 70 S N -0.542 115.262 115.700 0.173 0.000 2.368 70 S HA -0.114 4.356 4.470 0.000 0.000 0.224 70 S C 2.090 176.841 174.600 0.252 0.000 1.029 70 S CA 1.097 59.403 58.200 0.176 0.000 0.988 70 S CB -0.339 62.950 63.200 0.148 0.000 0.838 70 S HN 0.145 nan 8.310 nan 0.000 0.462 71 V N 2.032 122.144 119.914 0.330 0.000 2.343 71 V HA -0.130 3.990 4.120 0.000 0.000 0.247 71 V C 2.273 178.736 176.094 0.614 0.000 1.051 71 V CA 1.494 64.060 62.300 0.443 0.000 1.036 71 V CB -0.685 31.409 31.823 0.452 0.000 0.654 71 V HN 0.359 nan 8.190 nan 0.000 0.451 72 L N 0.442 122.011 121.223 0.577 0.000 2.017 72 L HA -0.209 4.131 4.340 0.000 0.000 0.208 72 L C 2.509 179.599 176.870 0.365 0.000 1.073 72 L CA 2.511 57.637 54.840 0.476 0.000 0.745 72 L CB -0.968 41.180 42.059 0.149 0.000 0.894 72 L HN 0.443 nan 8.230 nan 0.000 0.432 73 Q N -0.693 119.260 119.800 0.256 0.000 2.152 73 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 73 Q C 1.962 178.086 176.000 0.207 0.000 0.985 73 Q CA 2.589 58.500 55.803 0.181 0.000 0.863 73 Q CB -0.649 28.162 28.738 0.123 0.000 0.904 73 Q HN 0.436 nan 8.270 nan 0.000 0.422 74 V N 0.053 120.118 119.914 0.251 0.000 2.343 74 V HA -0.211 3.910 4.120 0.000 0.000 0.247 74 V C 1.905 178.150 176.094 0.252 0.000 1.051 74 V CA 1.888 64.336 62.300 0.246 0.000 1.036 74 V CB -0.692 31.261 31.823 0.216 0.000 0.654 74 V HN 0.344 nan 8.190 nan 0.000 0.451 75 F N -0.001 120.103 119.950 0.258 0.000 2.186 75 F HA -0.062 4.465 4.527 0.000 0.000 0.299 75 F C 2.611 178.507 175.800 0.161 0.000 1.090 75 F CA 1.199 59.327 58.000 0.212 0.000 1.307 75 F CB -0.350 38.773 39.000 0.205 0.000 1.019 75 F HN -0.031 nan 8.300 nan 0.000 0.489 76 R N 0.359 121.050 120.500 0.318 0.000 2.081 76 R HA -0.152 4.188 4.340 0.000 0.000 0.235 76 R C 2.044 178.447 176.300 0.171 0.000 1.131 76 R CA 1.344 57.556 56.100 0.188 0.000 0.960 76 R CB -0.731 29.646 30.300 0.129 0.000 0.856 76 R HN 0.403 nan 8.270 nan 0.000 0.436 77 E N 0.349 120.675 120.200 0.211 0.000 2.047 77 E HA -0.114 4.236 4.350 0.000 0.000 0.191 77 E C 2.014 178.836 176.600 0.370 0.000 0.987 77 E CA 1.069 57.612 56.400 0.239 0.000 0.799 77 E CB -0.043 29.760 29.700 0.171 0.000 0.752 77 E HN 0.308 nan 8.360 nan 0.000 0.449 78 A N 1.408 124.477 122.820 0.415 0.000 1.908 78 A HA -0.254 4.066 4.320 0.000 0.000 0.218 78 A C 2.323 179.929 177.584 0.036 0.000 1.181 78 A CA 2.546 54.675 52.037 0.154 0.000 0.627 78 A CB -0.919 18.066 19.000 -0.025 0.000 0.818 78 A HN 0.260 nan 8.150 nan 0.000 0.445 79 K N -0.530 119.913 120.400 0.072 0.000 2.057 79 K HA 0.141 4.461 4.320 0.000 0.000 0.207 79 K C 2.338 178.950 176.600 0.020 0.000 1.049 79 K CA 2.010 58.308 56.287 0.018 0.000 0.931 79 K CB -1.385 31.155 32.500 0.067 0.000 0.714 79 K HN 0.962 nan 8.250 nan 0.000 0.440 80 A N 1.245 124.105 122.820 0.066 0.000 2.014 80 A HA -0.076 4.244 4.320 0.000 0.000 0.218 80 A C 1.956 179.577 177.584 0.062 0.000 1.163 80 A CA 1.225 53.297 52.037 0.058 0.000 0.652 80 A CB -0.054 18.988 19.000 0.069 0.000 0.808 80 A HN 0.569 nan 8.150 nan 0.000 0.449 81 E N -1.095 119.162 120.200 0.094 0.000 2.511 81 E HA 0.108 4.458 4.350 0.000 0.000 0.196 81 E C 1.213 177.821 176.600 0.012 0.000 1.066 81 E CA 0.730 57.185 56.400 0.091 0.000 0.871 81 E CB -0.032 29.773 29.700 0.174 0.000 0.863 81 E HN 0.789 nan 8.360 nan 0.000 0.520 82 G N 0.755 109.538 108.800 -0.029 0.000 2.192 82 G HA2 -0.239 3.721 3.960 0.000 0.000 0.193 82 G HA3 -0.239 3.721 3.960 0.000 0.000 0.193 82 G C 0.389 175.199 174.900 -0.151 0.000 0.999 82 G CA -0.116 44.945 45.100 -0.064 0.000 0.659 82 G HN 0.268 nan 8.290 nan 0.000 0.503 83 C N 1.781 120.927 119.300 -0.257 0.000 2.648 83 C HA 0.415 4.875 4.460 0.000 0.000 0.415 83 C C 0.875 175.555 174.990 -0.517 0.000 1.366 83 C CA -0.200 58.456 59.018 -0.603 0.000 1.756 83 C CB 0.540 27.747 27.740 -0.889 0.000 2.549 83 C HN 0.465 nan 8.230 nan 0.000 0.597 84 D N 3.443 123.558 120.400 -0.474 0.000 2.489 84 D HA 0.250 4.890 4.640 0.000 0.000 0.237 84 D C -0.180 176.073 176.300 -0.078 0.000 1.212 84 D CA 0.258 54.155 54.000 -0.171 0.000 1.058 84 D CB -0.248 40.534 40.800 -0.030 0.000 1.098 84 D HN 0.453 nan 8.370 nan 0.000 0.509 85 I N 1.846 122.374 120.570 -0.069 0.000 2.389 85 I HA 0.169 4.339 4.170 0.000 0.000 0.288 85 I C 0.381 176.534 176.117 0.059 0.000 0.999 85 I CA -0.674 60.670 61.300 0.074 0.000 1.129 85 I CB 2.089 40.173 38.000 0.140 0.000 1.288 85 I HN -0.079 nan 8.210 nan 0.000 0.444 86 T N 7.206 121.798 114.554 0.064 0.000 2.743 86 T HA 0.526 4.876 4.350 0.000 0.000 0.293 86 T C 0.005 174.720 174.700 0.025 0.000 0.945 86 T CA -0.153 61.967 62.100 0.034 0.000 1.030 86 T CB 0.385 69.268 68.868 0.025 0.000 0.912 86 T HN 0.268 nan 8.240 nan 0.000 0.483 87 I N 4.616 125.191 120.570 0.009 0.000 2.330 87 I HA 0.417 4.588 4.170 0.000 0.000 0.289 87 I C -0.192 175.905 176.117 -0.034 0.000 1.001 87 I CA -0.582 60.708 61.300 -0.018 0.000 1.193 87 I CB 1.095 39.084 38.000 -0.018 0.000 1.345 87 I HN 0.456 nan 8.210 nan 0.000 0.461 88 I N 7.463 128.019 120.570 -0.024 0.000 2.354 88 I HA 0.306 4.476 4.170 0.000 0.000 0.286 88 I C -0.446 175.658 176.117 -0.021 0.000 1.007 88 I CA -0.402 60.886 61.300 -0.020 0.000 1.167 88 I CB 1.066 39.068 38.000 0.003 0.000 1.320 88 I HN 0.363 nan 8.210 nan 0.000 0.458 89 L N 7.083 128.249 121.223 -0.095 0.000 2.272 89 L HA 0.394 4.734 4.340 0.000 0.000 0.284 89 L C 0.317 177.151 176.870 -0.059 0.000 1.045 89 L CA -0.133 54.608 54.840 -0.166 0.000 0.842 89 L CB 0.587 42.397 42.059 -0.415 0.000 1.224 89 L HN 0.658 nan 8.230 nan 0.000 0.430 90 S N 0.000 115.718 115.700 0.030 0.000 2.498 90 S HA 0.000 4.470 4.470 0.000 0.000 0.327 90 S CA 0.000 58.230 58.200 0.049 0.000 1.107 90 S CB 0.000 63.229 63.200 0.049 0.000 0.593 90 S HN 0.000 nan 8.310 nan 0.000 0.517