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 1lqp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLTGLNHLTL AVADLPASIA FYRDLLGFRL EARWDQGAYL ELGSLWLCLS DATA SEQUENCE REPQYGGPAA DYTHYAFGIA AADFARFAAQ LRAHGVREWK QNRSEGDSFY DATA SEQUENCE FLDPDGHRLE AHVGDLRSRL AACRQAPYAG MRFA 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 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 L N 1.323 122.548 121.223 0.004 0.000 2.418 2 L HA 0.549 4.889 4.340 0.001 0.000 0.265 2 L C 1.456 178.330 176.870 0.008 0.000 1.143 2 L CA 0.107 54.950 54.840 0.004 0.000 0.809 2 L CB 1.196 43.254 42.059 -0.003 0.000 1.124 2 L HN 1.069 nan 8.230 nan 0.000 0.456 3 T N -2.492 112.069 114.554 0.011 0.000 2.985 3 T HA 0.504 4.854 4.350 0.001 0.000 0.254 3 T C 0.569 175.281 174.700 0.019 0.000 1.021 3 T CA 0.178 62.288 62.100 0.017 0.000 0.957 3 T CB 0.672 69.553 68.868 0.022 0.000 1.047 3 T HN 0.925 nan 8.240 nan 0.000 0.511 4 G N 1.002 109.812 108.800 0.016 0.000 2.340 4 G HA2 0.322 4.282 3.960 0.001 0.000 0.282 4 G HA3 0.322 4.282 3.960 0.001 0.000 0.282 4 G C -2.065 172.842 174.900 0.011 0.000 1.312 4 G CA -0.726 44.386 45.100 0.019 0.000 0.942 4 G HN 0.429 nan 8.290 nan 0.000 0.495 5 L N 1.725 122.959 121.223 0.019 0.000 2.313 5 L HA 0.470 4.810 4.340 0.001 0.000 0.282 5 L C 1.461 178.351 176.870 0.033 0.000 1.092 5 L CA -0.160 54.681 54.840 0.002 0.000 0.831 5 L CB 0.904 42.971 42.059 0.015 0.000 1.159 5 L HN 0.712 nan 8.230 nan 0.000 0.442 6 N N 2.985 121.682 118.700 -0.005 0.000 2.278 6 N HA -0.008 4.732 4.740 0.001 0.000 0.181 6 N C -0.418 175.199 175.510 0.179 0.000 1.023 6 N CA 0.703 53.813 53.050 0.100 0.000 0.862 6 N CB 0.329 38.864 38.487 0.081 0.000 1.003 6 N HN 0.813 nan 8.380 nan 0.000 0.431 7 H N -1.545 117.458 119.070 -0.111 0.000 3.037 7 H HA 0.304 4.861 4.556 0.001 0.000 0.336 7 H C -1.820 173.351 175.328 -0.261 0.000 1.323 7 H CA -0.847 55.031 56.048 -0.283 0.000 1.159 7 H CB 0.779 29.973 29.762 -0.947 0.000 1.882 7 H HN -0.034 nan 8.280 nan 0.000 0.535 8 L N 1.606 122.752 121.223 -0.129 0.000 2.305 8 L HA 0.489 4.829 4.340 0.001 0.000 0.284 8 L C -0.705 176.038 176.870 -0.212 0.000 1.013 8 L CA 0.129 54.848 54.840 -0.202 0.000 0.819 8 L CB 1.731 43.679 42.059 -0.185 0.000 1.227 8 L HN 0.782 nan 8.230 nan 0.000 0.417 9 T N 6.498 120.925 114.554 -0.212 0.000 2.779 9 T HA 0.595 4.945 4.350 0.001 0.000 0.280 9 T C -0.424 174.116 174.700 -0.267 0.000 0.987 9 T CA -0.293 61.695 62.100 -0.186 0.000 0.966 9 T CB 0.815 69.631 68.868 -0.087 0.000 0.933 9 T HN 0.432 nan 8.240 nan 0.000 0.442 10 L N 2.627 123.666 121.223 -0.306 0.000 2.322 10 L HA 0.689 5.030 4.340 0.001 0.000 0.281 10 L C 0.610 177.355 176.870 -0.210 0.000 1.014 10 L CA -1.275 53.338 54.840 -0.379 0.000 0.815 10 L CB 1.422 43.151 42.059 -0.549 0.000 1.247 10 L HN 0.662 nan 8.230 nan 0.000 0.421 11 A N 3.406 126.108 122.820 -0.198 0.000 2.477 11 A HA 0.518 4.839 4.320 0.001 0.000 0.246 11 A C -0.160 177.391 177.584 -0.054 0.000 1.078 11 A CA -0.255 51.598 52.037 -0.306 0.000 0.770 11 A CB 0.382 18.860 19.000 -0.870 0.000 1.011 11 A HN 0.610 nan 8.150 nan 0.000 0.494 12 V N -0.260 119.648 119.914 -0.009 0.000 2.686 12 V HA 0.744 4.864 4.120 0.001 0.000 0.306 12 V C 0.519 176.677 176.094 0.106 0.000 1.065 12 V CA -0.077 62.298 62.300 0.125 0.000 0.894 12 V CB 0.948 32.815 31.823 0.073 0.000 1.004 12 V HN 1.333 nan 8.190 nan 0.000 0.424 13 A N 2.580 125.496 122.820 0.160 0.000 1.970 13 A HA 0.138 4.459 4.320 0.001 0.000 0.216 13 A C 1.023 178.630 177.584 0.039 0.000 1.170 13 A CA 1.497 53.593 52.037 0.100 0.000 0.645 13 A CB -0.213 18.835 19.000 0.080 0.000 0.816 13 A HN 0.953 nan 8.150 nan 0.000 0.447 14 D N -0.206 120.215 120.400 0.034 0.000 2.432 14 D HA 0.296 4.937 4.640 0.001 0.000 0.265 14 D C 0.722 177.029 176.300 0.013 0.000 1.160 14 D CA -0.496 53.513 54.000 0.016 0.000 0.911 14 D CB 0.801 41.611 40.800 0.018 0.000 1.052 14 D HN 0.038 nan 8.370 nan 0.000 0.508 15 L N 5.655 126.867 121.223 -0.019 0.000 2.012 15 L HA 0.049 4.390 4.340 0.001 0.000 0.210 15 L C -1.066 175.794 176.870 -0.016 0.000 1.073 15 L CA 2.001 56.813 54.840 -0.046 0.000 0.748 15 L CB -1.038 40.948 42.059 -0.122 0.000 0.891 15 L HN 0.253 nan 8.230 nan 0.000 0.431 16 P HA -0.161 nan 4.420 nan 0.000 0.215 16 P C 1.565 178.894 177.300 0.048 0.000 1.153 16 P CA 2.110 65.218 63.100 0.013 0.000 0.853 16 P CB -0.232 31.473 31.700 0.009 0.000 0.788 17 A N -0.782 122.069 122.820 0.053 0.000 1.933 17 A HA -0.159 4.162 4.320 0.001 0.000 0.218 17 A C 2.336 179.996 177.584 0.126 0.000 1.175 17 A CA 2.121 54.207 52.037 0.081 0.000 0.628 17 A CB -1.487 17.549 19.000 0.059 0.000 0.814 17 A HN 0.128 nan 8.150 nan 0.000 0.444 18 S N -0.256 115.516 115.700 0.119 0.000 2.387 18 S HA -0.045 4.426 4.470 0.001 0.000 0.226 18 S C 1.775 176.550 174.600 0.291 0.000 1.026 18 S CA 1.210 59.539 58.200 0.216 0.000 0.972 18 S CB -0.443 62.874 63.200 0.194 0.000 0.814 18 S HN 0.542 nan 8.310 nan 0.000 0.477 19 I N 1.845 122.512 120.570 0.161 0.000 2.163 19 I HA -0.244 3.926 4.170 0.001 0.000 0.243 19 I C 2.715 178.931 176.117 0.165 0.000 1.085 19 I CA 1.190 62.576 61.300 0.143 0.000 1.347 19 I CB -0.495 37.543 38.000 0.063 0.000 1.044 19 I HN 0.270 nan 8.210 nan 0.000 0.408 20 A N 0.518 123.424 122.820 0.143 0.000 1.902 20 A HA -0.263 4.057 4.320 0.001 0.000 0.217 20 A C 2.240 179.902 177.584 0.130 0.000 1.181 20 A CA 1.519 53.629 52.037 0.121 0.000 0.623 20 A CB -0.979 18.085 19.000 0.108 0.000 0.818 20 A HN 0.449 nan 8.150 nan 0.000 0.443 21 F N -0.827 119.125 119.950 0.004 0.000 2.051 21 F HA -0.191 4.336 4.527 0.000 0.000 0.296 21 F C 2.185 177.904 175.800 -0.135 0.000 1.122 21 F CA 2.002 59.947 58.000 -0.092 0.000 1.201 21 F CB -0.422 38.487 39.000 -0.151 0.000 0.978 21 F HN 0.300 nan 8.300 nan 0.000 0.472 22 Y N -0.134 120.276 120.300 0.184 0.000 2.200 22 Y HA -0.132 4.418 4.550 0.000 0.000 0.290 22 Y C 2.772 178.701 175.900 0.049 0.000 1.137 22 Y CA 1.782 59.862 58.100 -0.032 0.000 1.163 22 Y CB -0.503 37.771 38.460 -0.311 0.000 0.988 22 Y HN -0.006 nan 8.280 nan 0.000 0.518 23 R N 0.316 120.934 120.500 0.196 0.000 2.052 23 R HA -0.127 4.214 4.340 0.001 0.000 0.226 23 R C 1.376 177.730 176.300 0.090 0.000 1.145 23 R CA 1.968 58.172 56.100 0.173 0.000 0.952 23 R CB -0.186 30.197 30.300 0.138 0.000 0.847 23 R HN 0.214 nan 8.270 nan 0.000 0.431 24 D N 0.407 120.825 120.400 0.031 0.000 2.183 24 D HA -0.100 4.540 4.640 0.001 0.000 0.205 24 D C 1.799 178.041 176.300 -0.097 0.000 0.962 24 D CA 0.642 54.632 54.000 -0.017 0.000 0.849 24 D CB 0.002 40.796 40.800 -0.011 0.000 0.978 24 D HN 0.176 nan 8.370 nan 0.000 0.488 25 L N 0.140 121.242 121.223 -0.202 0.000 2.168 25 L HA 0.109 4.450 4.340 0.001 0.000 0.203 25 L C 1.816 178.531 176.870 -0.258 0.000 1.078 25 L CA 1.197 55.826 54.840 -0.353 0.000 0.780 25 L CB -0.097 41.582 42.059 -0.633 0.000 0.939 25 L HN -0.076 nan 8.230 nan 0.000 0.451 26 L N -1.034 120.087 121.223 -0.170 0.000 2.585 26 L HA 0.341 4.681 4.340 0.001 0.000 0.226 26 L C 1.342 178.315 176.870 0.172 0.000 1.113 26 L CA 0.584 55.469 54.840 0.074 0.000 0.876 26 L CB -0.321 41.851 42.059 0.188 0.000 1.072 26 L HN 0.483 nan 8.230 nan 0.000 0.468 27 G N 0.083 108.966 108.800 0.139 0.000 2.136 27 G HA2 -0.286 3.674 3.960 0.001 0.000 0.242 27 G HA3 -0.286 3.674 3.960 0.001 0.000 0.242 27 G C 0.083 175.052 174.900 0.116 0.000 0.989 27 G CA -0.428 44.729 45.100 0.095 0.000 0.682 27 G HN 0.113 nan 8.290 nan 0.000 0.522 28 F N 0.347 120.314 119.950 0.029 0.000 2.496 28 F HA 0.494 5.021 4.527 0.000 0.000 0.344 28 F C 1.242 177.074 175.800 0.053 0.000 1.155 28 F CA -0.153 57.875 58.000 0.046 0.000 1.302 28 F CB 0.616 39.670 39.000 0.090 0.000 1.159 28 F HN 0.177 nan 8.300 nan 0.000 0.595 29 R N 2.862 123.486 120.500 0.208 0.000 2.254 29 R HA 0.444 4.784 4.340 0.001 0.000 0.318 29 R C -1.217 175.191 176.300 0.179 0.000 1.031 29 R CA -0.854 55.334 56.100 0.147 0.000 0.905 29 R CB 0.516 30.865 30.300 0.082 0.000 1.050 29 R HN 0.614 nan 8.270 nan 0.000 0.456 30 L N 4.537 125.849 121.223 0.149 0.000 2.369 30 L HA 0.164 4.504 4.340 0.001 0.000 0.279 30 L C 0.344 177.290 176.870 0.127 0.000 1.108 30 L CA 0.709 55.637 54.840 0.146 0.000 0.852 30 L CB 1.034 43.162 42.059 0.116 0.000 1.169 30 L HN 0.794 nan 8.230 nan 0.000 0.452 31 E N 4.287 124.580 120.200 0.155 0.000 2.290 31 E HA 0.361 4.712 4.350 0.001 0.000 0.197 31 E C -0.107 176.583 176.600 0.150 0.000 0.948 31 E CA 0.673 57.149 56.400 0.127 0.000 0.895 31 E CB 0.648 30.410 29.700 0.104 0.000 0.865 31 E HN 0.678 nan 8.360 nan 0.000 0.486 32 A N 0.782 123.727 122.820 0.207 0.000 2.604 32 A HA 0.685 5.006 4.320 0.001 0.000 0.295 32 A C -1.114 176.585 177.584 0.193 0.000 1.067 32 A CA -0.656 51.500 52.037 0.198 0.000 0.683 32 A CB 1.851 20.992 19.000 0.235 0.000 1.281 32 A HN 0.030 nan 8.150 nan 0.000 0.407 33 R N 0.574 121.184 120.500 0.184 0.000 2.651 33 R HA 0.690 5.030 4.340 0.001 0.000 0.278 33 R C -1.521 174.928 176.300 0.248 0.000 1.010 33 R CA -0.472 55.703 56.100 0.124 0.000 0.896 33 R CB 1.449 31.773 30.300 0.040 0.000 1.211 33 R HN 1.157 nan 8.270 nan 0.000 0.456 34 W N 3.118 124.358 121.300 -0.100 0.000 3.039 34 W HA 0.367 5.027 4.660 0.000 0.000 0.354 34 W C 0.250 176.735 176.519 -0.058 0.000 1.206 34 W CA -0.374 56.926 57.345 -0.075 0.000 1.134 34 W CB 0.260 29.666 29.460 -0.091 0.000 1.493 34 W HN 0.594 nan 8.180 nan 0.000 0.591 35 D N -0.346 120.090 120.400 0.061 0.000 2.263 35 D HA -0.207 4.433 4.640 0.001 0.000 0.208 35 D C 1.142 177.296 176.300 -0.243 0.000 0.971 35 D CA 1.449 55.410 54.000 -0.065 0.000 0.867 35 D CB -0.201 40.622 40.800 0.039 0.000 0.929 35 D HN 0.405 nan 8.370 nan 0.000 0.492 36 Q N -0.096 119.401 119.800 -0.505 0.000 2.155 36 Q HA 0.476 4.816 4.340 0.001 0.000 0.220 36 Q C 0.556 175.972 176.000 -0.974 0.000 0.819 36 Q CA 0.112 55.622 55.803 -0.489 0.000 1.032 36 Q CB 1.729 30.430 28.738 -0.061 0.000 1.151 36 Q HN 0.386 nan 8.270 nan 0.000 0.487 37 G N -0.336 107.398 108.800 -1.777 0.000 2.342 37 G HA2 0.668 4.628 3.960 0.001 0.000 0.297 37 G HA3 0.668 4.628 3.960 0.001 0.000 0.297 37 G C -1.897 172.086 174.900 -1.529 0.000 1.313 37 G CA -0.016 44.021 45.100 -1.771 0.000 0.830 37 G HN 0.137 nan 8.290 nan 0.000 0.506 38 A N -0.948 121.352 122.820 -0.867 0.000 2.594 38 A HA 0.816 5.137 4.320 0.001 0.000 0.295 38 A C -1.889 175.719 177.584 0.040 0.000 1.071 38 A CA -0.638 51.221 52.037 -0.297 0.000 0.685 38 A CB 1.072 19.989 19.000 -0.138 0.000 1.285 38 A HN 0.919 nan 8.150 nan 0.000 0.405 39 Y N 0.889 121.381 120.300 0.320 0.000 2.341 39 Y HA 0.620 5.171 4.550 0.000 0.000 0.338 39 Y C -0.465 175.581 175.900 0.243 0.000 0.965 39 Y CA -0.828 57.489 58.100 0.362 0.000 1.108 39 Y CB 1.762 40.467 38.460 0.409 0.000 1.180 39 Y HN 0.544 nan 8.280 nan 0.000 0.458 40 L N 2.474 123.954 121.223 0.429 0.000 2.350 40 L HA 0.576 4.916 4.340 0.001 0.000 0.260 40 L C -0.736 176.379 176.870 0.409 0.000 1.015 40 L CA -0.870 54.180 54.840 0.351 0.000 0.821 40 L CB 2.379 44.619 42.059 0.302 0.000 1.370 40 L HN 0.561 nan 8.230 nan 0.000 0.416 41 E N 1.046 121.444 120.200 0.331 0.000 2.272 41 E HA 0.671 5.021 4.350 0.001 0.000 0.269 41 E C -1.938 174.692 176.600 0.050 0.000 0.877 41 E CA -0.760 55.767 56.400 0.212 0.000 0.755 41 E CB 2.477 32.227 29.700 0.084 0.000 1.192 41 E HN 0.491 nan 8.360 nan 0.000 0.422 42 L N 4.968 126.117 121.223 -0.124 0.000 2.415 42 L HA 0.577 4.917 4.340 0.001 0.000 0.268 42 L C 0.275 177.036 176.870 -0.182 0.000 0.984 42 L CA 0.745 55.333 54.840 -0.420 0.000 0.853 42 L CB 1.166 42.502 42.059 -1.205 0.000 1.215 42 L HN 0.813 nan 8.230 nan 0.000 0.419 43 G N 3.467 112.197 108.800 -0.116 0.000 2.622 43 G HA2 -0.404 3.556 3.960 0.001 0.000 0.307 43 G HA3 -0.404 3.556 3.960 0.001 0.000 0.307 43 G C 0.745 175.641 174.900 -0.007 0.000 1.226 43 G CA 0.745 45.816 45.100 -0.047 0.000 0.997 43 G HN 1.422 nan 8.290 nan 0.000 0.551 44 S N -0.308 115.406 115.700 0.023 0.000 2.575 44 S HA 0.461 4.931 4.470 0.001 0.000 0.215 44 S C 0.968 175.632 174.600 0.107 0.000 0.966 44 S CA 0.989 59.220 58.200 0.053 0.000 0.911 44 S CB 0.315 63.547 63.200 0.054 0.000 0.780 44 S HN 1.417 nan 8.310 nan 0.000 0.514 45 L N 2.889 124.183 121.223 0.120 0.000 2.410 45 L HA 0.430 4.771 4.340 0.001 0.000 0.273 45 L C -0.463 176.589 176.870 0.304 0.000 1.144 45 L CA -0.548 54.416 54.840 0.207 0.000 0.863 45 L CB 0.077 42.270 42.059 0.225 0.000 1.140 45 L HN 0.494 nan 8.230 nan 0.000 0.463 46 W N 7.795 129.161 121.300 0.111 0.000 2.342 46 W HA 0.428 5.088 4.660 0.001 0.000 0.310 46 W C -1.555 175.048 176.519 0.140 0.000 1.128 46 W CA -1.381 56.025 57.345 0.102 0.000 1.322 46 W CB 0.875 30.360 29.460 0.041 0.000 1.251 46 W HN 0.512 nan 8.180 nan 0.000 0.439 47 L N 8.500 129.985 121.223 0.436 0.000 2.282 47 L HA 0.482 4.822 4.340 0.001 0.000 0.288 47 L C -0.763 176.189 176.870 0.136 0.000 1.033 47 L CA -0.442 54.482 54.840 0.139 0.000 0.807 47 L CB 1.240 43.315 42.059 0.027 0.000 1.209 47 L HN 0.494 nan 8.230 nan 0.000 0.423 48 C N 6.616 125.886 119.300 -0.050 0.000 2.351 48 C HA 0.616 5.076 4.460 0.001 0.000 0.326 48 C C -0.425 174.517 174.990 -0.080 0.000 1.272 48 C CA -0.975 58.099 59.018 0.092 0.000 1.650 48 C CB 0.032 27.827 27.740 0.091 0.000 2.257 48 C HN 0.803 nan 8.230 nan 0.000 0.505 49 L N 5.993 127.158 121.223 -0.096 0.000 2.265 49 L HA 0.410 4.750 4.340 0.001 0.000 0.289 49 L C 0.190 176.941 176.870 -0.198 0.000 1.033 49 L CA 0.165 54.900 54.840 -0.175 0.000 0.814 49 L CB 1.428 43.381 42.059 -0.177 0.000 1.203 49 L HN 0.689 nan 8.230 nan 0.000 0.423 50 S N 3.133 118.738 115.700 -0.158 0.000 2.433 50 S HA 0.375 4.845 4.470 0.001 0.000 0.310 50 S C -0.099 174.411 174.600 -0.150 0.000 1.097 50 S CA -0.649 57.462 58.200 -0.149 0.000 1.103 50 S CB 1.389 64.548 63.200 -0.070 0.000 0.992 50 S HN 0.516 nan 8.310 nan 0.000 0.469 51 R N 2.422 122.814 120.500 -0.181 0.000 2.449 51 R HA 0.097 4.437 4.340 0.001 0.000 0.296 51 R C -0.242 176.014 176.300 -0.074 0.000 1.047 51 R CA 0.386 56.408 56.100 -0.129 0.000 1.018 51 R CB 0.259 30.459 30.300 -0.166 0.000 0.962 51 R HN 0.700 nan 8.270 nan 0.000 0.428 52 E N 5.919 126.096 120.200 -0.037 0.000 2.908 52 E HA 0.218 4.568 4.350 0.001 0.000 0.291 52 E C -2.231 174.398 176.600 0.049 0.000 1.154 52 E CA -1.873 54.523 56.400 -0.006 0.000 0.784 52 E CB 1.344 31.015 29.700 -0.048 0.000 1.500 52 E HN 0.494 nan 8.360 nan 0.000 0.382 53 P HA -0.152 nan 4.420 nan 0.000 0.222 53 P C 0.788 178.117 177.300 0.047 0.000 1.147 53 P CA 0.779 63.899 63.100 0.033 0.000 0.790 53 P CB 0.320 32.027 31.700 0.012 0.000 0.780 54 Q N -2.312 117.523 119.800 0.058 0.000 2.403 54 Q HA 0.008 4.349 4.340 0.001 0.000 0.203 54 Q C 0.243 176.298 176.000 0.092 0.000 0.932 54 Q CA -0.060 55.776 55.803 0.054 0.000 0.945 54 Q CB -0.742 28.021 28.738 0.040 0.000 1.045 54 Q HN 0.353 nan 8.270 nan 0.000 0.511 55 Y N 1.140 121.425 120.300 -0.025 0.000 2.526 55 Y HA 0.273 4.823 4.550 0.000 0.000 0.330 55 Y C 1.310 177.180 175.900 -0.049 0.000 1.156 55 Y CA 0.210 58.291 58.100 -0.032 0.000 1.419 55 Y CB 0.725 39.170 38.460 -0.025 0.000 1.250 55 Y HN 0.053 nan 8.280 nan 0.000 0.540 56 G N 3.168 111.670 108.800 -0.496 0.000 3.393 56 G HA2 0.445 4.406 3.960 0.001 0.000 0.255 56 G HA3 0.445 4.406 3.960 0.001 0.000 0.255 56 G C 0.414 174.885 174.900 -0.714 0.000 1.097 56 G CA 0.200 45.017 45.100 -0.471 0.000 0.780 56 G HN 1.315 nan 8.290 nan 0.000 0.540 57 G N 0.314 108.199 108.800 -1.525 0.000 2.707 57 G HA2 0.000 3.961 3.960 0.001 0.000 0.686 57 G HA3 0.000 3.961 3.960 0.001 0.000 0.686 57 G C -2.719 171.799 174.900 -0.637 0.000 1.315 57 G CA -0.521 43.925 45.100 -1.090 0.000 0.832 57 G HN 0.277 nan 8.290 nan 0.000 0.573 58 P HA 0.553 nan 4.420 nan 0.000 0.276 58 P C 0.527 177.749 177.300 -0.130 0.000 1.252 58 P CA 0.403 63.448 63.100 -0.092 0.000 0.802 58 P CB 0.619 32.294 31.700 -0.043 0.000 1.035 59 A N 1.087 123.860 122.820 -0.078 0.000 2.547 59 A HA 0.336 4.656 4.320 0.001 0.000 0.233 59 A C 0.676 178.189 177.584 -0.118 0.000 1.067 59 A CA 0.273 52.258 52.037 -0.088 0.000 0.763 59 A CB -0.753 18.208 19.000 -0.065 0.000 1.007 59 A HN 0.613 nan 8.150 nan 0.000 0.506 60 A N 2.293 125.043 122.820 -0.117 0.000 2.376 60 A HA 0.539 4.860 4.320 0.001 0.000 0.298 60 A C 0.016 177.507 177.584 -0.155 0.000 1.271 60 A CA 0.269 52.230 52.037 -0.127 0.000 0.926 60 A CB -0.567 18.377 19.000 -0.095 0.000 1.141 60 A HN 1.076 nan 8.150 nan 0.000 0.539 61 D N -0.061 120.231 120.400 -0.180 0.000 2.779 61 D HA 0.303 4.943 4.640 0.001 0.000 0.331 61 D C -0.415 175.801 176.300 -0.140 0.000 1.331 61 D CA -0.502 53.344 54.000 -0.255 0.000 0.866 61 D CB 0.086 40.758 40.800 -0.214 0.000 1.409 61 D HN 0.090 nan 8.370 nan 0.000 0.486 62 Y N -0.255 120.035 120.300 -0.016 0.000 2.546 62 Y HA 0.228 4.777 4.550 -0.001 0.000 0.287 62 Y C 0.753 176.696 175.900 0.072 0.000 1.158 62 Y CA -0.121 58.017 58.100 0.063 0.000 1.307 62 Y CB -0.734 37.786 38.460 0.100 0.000 1.036 62 Y HN 0.271 nan 8.280 nan 0.000 0.532 63 T N 3.758 118.340 114.554 0.046 0.000 2.867 63 T HA 0.135 4.485 4.350 0.001 0.000 0.297 63 T C -0.064 174.490 174.700 -0.244 0.000 0.989 63 T CA 0.316 62.365 62.100 -0.085 0.000 1.159 63 T CB -0.226 68.581 68.868 -0.102 0.000 0.928 63 T HN 0.448 nan 8.240 nan 0.000 0.538 64 H N 0.862 119.664 119.070 -0.447 0.000 2.981 64 H HA 0.328 4.884 4.556 0.000 0.000 0.327 64 H C -2.044 172.898 175.328 -0.643 0.000 1.342 64 H CA -1.169 54.491 56.048 -0.647 0.000 1.123 64 H CB 0.727 30.406 29.762 -0.139 0.000 1.851 64 H HN 0.614 nan 8.280 nan 0.000 0.531 65 Y N 0.287 120.619 120.300 0.055 0.000 2.326 65 Y HA 0.659 5.210 4.550 0.001 0.000 0.331 65 Y C -0.038 175.674 175.900 -0.313 0.000 0.962 65 Y CA -0.934 57.072 58.100 -0.157 0.000 1.167 65 Y CB 2.101 40.466 38.460 -0.159 0.000 1.148 65 Y HN 0.851 nan 8.280 nan 0.000 0.463 66 A N 4.241 126.956 122.820 -0.174 0.000 2.317 66 A HA 0.840 5.160 4.320 0.001 0.000 0.327 66 A C -1.302 176.114 177.584 -0.279 0.000 1.178 66 A CA -0.592 51.341 52.037 -0.173 0.000 0.817 66 A CB 0.404 19.443 19.000 0.065 0.000 1.189 66 A HN 0.692 nan 8.150 nan 0.000 0.489 67 F N 1.199 121.320 119.950 0.285 0.000 2.458 67 F HA 0.587 5.115 4.527 0.001 0.000 0.330 67 F C 1.188 177.078 175.800 0.150 0.000 1.082 67 F CA -0.578 57.551 58.000 0.216 0.000 0.995 67 F CB 1.946 41.094 39.000 0.248 0.000 1.170 67 F HN 0.693 nan 8.300 nan 0.000 0.478 68 G N 1.694 110.653 108.800 0.264 0.000 2.503 68 G HA2 0.540 4.501 3.960 0.001 0.000 0.257 68 G HA3 0.540 4.501 3.960 0.001 0.000 0.257 68 G C -1.304 173.633 174.900 0.063 0.000 1.214 68 G CA -0.374 44.810 45.100 0.139 0.000 0.839 68 G HN 0.723 nan 8.290 nan 0.000 0.559 69 I N -0.059 120.523 120.570 0.020 0.000 2.841 69 I HA 0.612 4.782 4.170 0.001 0.000 0.298 69 I C 0.074 176.188 176.117 -0.005 0.000 1.304 69 I CA -1.106 60.182 61.300 -0.020 0.000 1.019 69 I CB 2.023 39.981 38.000 -0.070 0.000 1.282 69 I HN 0.731 nan 8.210 nan 0.000 0.432 70 A N 4.319 127.136 122.820 -0.005 0.000 2.407 70 A HA 0.588 4.909 4.320 0.001 0.000 0.248 70 A C 1.200 178.800 177.584 0.028 0.000 1.082 70 A CA 0.434 52.470 52.037 -0.001 0.000 0.785 70 A CB 0.899 19.898 19.000 -0.001 0.000 1.020 70 A HN 1.126 nan 8.150 nan 0.000 0.489 71 A N 2.042 124.866 122.820 0.006 0.000 1.927 71 A HA 0.000 4.320 4.320 0.001 0.000 0.220 71 A C 2.303 179.927 177.584 0.068 0.000 1.185 71 A CA 2.650 54.698 52.037 0.019 0.000 0.639 71 A CB -1.052 17.939 19.000 -0.016 0.000 0.820 71 A HN 1.799 nan 8.150 nan 0.000 0.451 72 A N -1.048 121.798 122.820 0.043 0.000 2.067 72 A HA -0.083 4.238 4.320 0.001 0.000 0.219 72 A C 1.519 179.136 177.584 0.055 0.000 1.158 72 A CA 1.663 53.725 52.037 0.043 0.000 0.661 72 A CB -0.282 18.730 19.000 0.021 0.000 0.801 72 A HN 0.479 nan 8.150 nan 0.000 0.452 73 D N -2.017 118.421 120.400 0.064 0.000 2.367 73 D HA 0.076 4.716 4.640 0.001 0.000 0.207 73 D C 1.270 177.614 176.300 0.074 0.000 1.034 73 D CA -0.015 54.016 54.000 0.052 0.000 0.861 73 D CB -0.168 40.647 40.800 0.025 0.000 0.943 73 D HN 0.423 nan 8.370 nan 0.000 0.515 74 F N 2.691 122.639 119.950 -0.003 0.000 2.046 74 F HA -0.245 4.283 4.527 0.001 0.000 0.297 74 F C 2.243 178.060 175.800 0.028 0.000 1.123 74 F CA 1.982 59.991 58.000 0.015 0.000 1.199 74 F CB -0.199 38.803 39.000 0.004 0.000 0.972 74 F HN -0.039 nan 8.300 nan 0.000 0.474 75 A N 1.280 124.122 122.820 0.037 0.000 1.933 75 A HA -0.208 4.112 4.320 0.001 0.000 0.218 75 A C 2.285 179.759 177.584 -0.184 0.000 1.175 75 A CA 1.863 53.854 52.037 -0.077 0.000 0.628 75 A CB -0.877 18.160 19.000 0.062 0.000 0.814 75 A HN 0.614 nan 8.150 nan 0.000 0.444 76 R N -1.952 118.482 120.500 -0.109 0.000 2.092 76 R HA -0.089 4.252 4.340 0.001 0.000 0.231 76 R C 2.034 178.221 176.300 -0.188 0.000 1.119 76 R CA 1.572 57.601 56.100 -0.118 0.000 0.970 76 R CB -0.836 29.431 30.300 -0.055 0.000 0.864 76 R HN 0.426 nan 8.270 nan 0.000 0.440 77 F N 2.406 122.145 119.950 -0.352 0.000 2.075 77 F HA -0.066 4.462 4.527 0.000 0.000 0.297 77 F C 2.587 177.979 175.800 -0.681 0.000 1.113 77 F CA 1.583 59.322 58.000 -0.435 0.000 1.218 77 F CB -0.427 38.335 39.000 -0.396 0.000 0.984 77 F HN 0.109 nan 8.300 nan 0.000 0.472 78 A N 0.413 122.741 122.820 -0.820 0.000 1.908 78 A HA -0.127 4.194 4.320 0.001 0.000 0.218 78 A C 2.391 179.466 177.584 -0.848 0.000 1.181 78 A CA 2.012 53.248 52.037 -1.334 0.000 0.627 78 A CB -1.626 16.697 19.000 -1.128 0.000 0.818 78 A HN 0.528 nan 8.150 nan 0.000 0.445 79 A N -0.858 121.661 122.820 -0.502 0.000 1.902 79 A HA -0.214 4.107 4.320 0.001 0.000 0.217 79 A C 2.217 179.621 177.584 -0.301 0.000 1.181 79 A CA 1.807 53.660 52.037 -0.306 0.000 0.623 79 A CB -0.603 18.279 19.000 -0.197 0.000 0.818 79 A HN 0.694 nan 8.150 nan 0.000 0.443 80 Q N -0.800 118.778 119.800 -0.370 0.000 2.061 80 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 80 Q C 1.858 177.656 176.000 -0.337 0.000 0.984 80 Q CA 1.810 57.416 55.803 -0.328 0.000 0.846 80 Q CB -0.208 28.306 28.738 -0.374 0.000 0.902 80 Q HN 0.485 nan 8.270 nan 0.000 0.421 81 L N 0.496 121.386 121.223 -0.555 0.000 2.109 81 L HA -0.087 4.253 4.340 0.001 0.000 0.207 81 L C 2.522 179.337 176.870 -0.091 0.000 1.086 81 L CA 1.481 56.092 54.840 -0.382 0.000 0.760 81 L CB -0.405 41.289 42.059 -0.608 0.000 0.910 81 L HN 0.131 nan 8.230 nan 0.000 0.437 82 R N -0.743 119.690 120.500 -0.112 0.000 2.091 82 R HA -0.151 4.189 4.340 0.001 0.000 0.238 82 R C 2.253 178.557 176.300 0.006 0.000 1.136 82 R CA 1.380 57.492 56.100 0.021 0.000 0.959 82 R CB -0.611 29.687 30.300 -0.004 0.000 0.856 82 R HN 0.375 nan 8.270 nan 0.000 0.437 83 A N 0.258 123.054 122.820 -0.040 0.000 2.019 83 A HA -0.187 4.134 4.320 0.001 0.000 0.219 83 A C 1.863 179.454 177.584 0.012 0.000 1.164 83 A CA 1.218 53.242 52.037 -0.022 0.000 0.644 83 A CB -0.642 18.331 19.000 -0.044 0.000 0.805 83 A HN 0.390 nan 8.150 nan 0.000 0.449 84 H N -0.833 118.197 119.070 -0.067 0.000 2.548 84 H HA 0.132 4.688 4.556 0.000 0.000 0.268 84 H C 1.405 176.738 175.328 0.008 0.000 0.975 84 H CA 1.192 57.216 56.048 -0.039 0.000 1.195 84 H CB -0.023 29.696 29.762 -0.071 0.000 1.397 84 H HN 0.566 nan 8.280 nan 0.000 0.572 85 G N 1.040 109.860 108.800 0.033 0.000 2.130 85 G HA2 -0.246 3.714 3.960 0.001 0.000 0.216 85 G HA3 -0.246 3.714 3.960 0.001 0.000 0.216 85 G C 0.146 175.123 174.900 0.129 0.000 0.999 85 G CA 0.346 45.467 45.100 0.034 0.000 0.686 85 G HN 0.256 nan 8.290 nan 0.000 0.515 86 V N 0.811 120.856 119.914 0.218 0.000 2.740 86 V HA 0.316 4.436 4.120 0.001 0.000 0.303 86 V C 1.314 177.558 176.094 0.248 0.000 1.054 86 V CA 0.031 62.506 62.300 0.292 0.000 1.106 86 V CB 1.324 33.360 31.823 0.356 0.000 0.957 86 V HN 0.514 nan 8.190 nan 0.000 0.486 87 R N 3.221 123.864 120.500 0.239 0.000 2.357 87 R HA 0.325 4.666 4.340 0.001 0.000 0.296 87 R C -0.162 176.269 176.300 0.219 0.000 1.052 87 R CA -0.408 55.805 56.100 0.189 0.000 0.988 87 R CB 0.716 31.104 30.300 0.146 0.000 1.025 87 R HN 0.789 nan 8.270 nan 0.000 0.469 88 E N 3.650 123.939 120.200 0.148 0.000 2.242 88 E HA 0.109 4.459 4.350 0.001 0.000 0.275 88 E C 0.015 176.705 176.600 0.149 0.000 1.002 88 E CA -0.405 56.044 56.400 0.080 0.000 0.841 88 E CB 0.946 30.625 29.700 -0.034 0.000 1.109 88 E HN 0.731 nan 8.360 nan 0.000 0.394 89 W N 2.403 123.700 121.300 -0.005 0.000 2.725 89 W HA 0.398 5.057 4.660 -0.000 0.000 0.336 89 W C -0.257 176.209 176.519 -0.088 0.000 1.012 89 W CA -0.336 56.988 57.345 -0.034 0.000 1.566 89 W CB 0.606 30.043 29.460 -0.039 0.000 1.068 89 W HN 0.319 nan 8.180 nan 0.000 0.546 90 K N 1.640 121.642 120.400 -0.662 0.000 2.587 90 K HA 0.190 4.511 4.320 0.001 0.000 0.276 90 K C -1.676 174.616 176.600 -0.514 0.000 0.956 90 K CA -0.399 55.407 56.287 -0.801 0.000 0.857 90 K CB 2.398 33.825 32.500 -1.788 0.000 1.431 90 K HN -0.066 nan 8.250 nan 0.000 0.420 91 Q N 2.752 122.340 119.800 -0.353 0.000 2.293 91 Q HA 0.252 4.592 4.340 0.001 0.000 0.261 91 Q C -0.962 174.968 176.000 -0.117 0.000 0.960 91 Q CA -0.761 54.963 55.803 -0.132 0.000 0.882 91 Q CB 1.256 29.948 28.738 -0.077 0.000 1.275 91 Q HN 0.568 nan 8.270 nan 0.000 0.445 92 N N 2.555 121.314 118.700 0.098 0.000 2.454 92 N HA -0.009 4.732 4.740 0.001 0.000 0.260 92 N C -0.089 175.446 175.510 0.041 0.000 1.218 92 N CA 0.675 53.825 53.050 0.166 0.000 0.904 92 N CB 0.566 39.202 38.487 0.248 0.000 1.065 92 N HN 0.664 nan 8.380 nan 0.000 0.462 93 R N 0.348 120.849 120.500 0.002 0.000 2.517 93 R HA 0.155 4.495 4.340 0.001 0.000 0.265 93 R C -0.147 176.160 176.300 0.012 0.000 0.921 93 R CA -0.135 55.953 56.100 -0.020 0.000 1.054 93 R CB 0.333 30.582 30.300 -0.084 0.000 1.340 93 R HN 0.673 nan 8.270 nan 0.000 0.551 94 S N 0.099 115.831 115.700 0.052 0.000 2.704 94 S HA 0.251 4.721 4.470 0.001 0.000 0.305 94 S C -0.075 174.599 174.600 0.124 0.000 1.107 94 S CA -0.930 57.327 58.200 0.094 0.000 0.993 94 S CB 2.017 65.280 63.200 0.106 0.000 1.110 94 S HN 0.058 nan 8.310 nan 0.000 0.534 95 E N 0.593 120.883 120.200 0.149 0.000 2.568 95 E HA 0.294 4.645 4.350 0.001 0.000 0.262 95 E C 0.537 177.255 176.600 0.195 0.000 0.961 95 E CA 1.388 57.869 56.400 0.134 0.000 0.945 95 E CB -0.302 29.473 29.700 0.125 0.000 0.924 95 E HN 1.440 nan 8.360 nan 0.000 0.467 96 G N 4.516 113.377 108.800 0.101 0.000 2.999 96 G HA2 -0.182 3.779 3.960 0.001 0.000 0.686 96 G HA3 -0.182 3.779 3.960 0.001 0.000 0.686 96 G C -0.604 174.284 174.900 -0.019 0.000 1.057 96 G CA -0.198 44.922 45.100 0.033 0.000 0.784 96 G HN 0.667 nan 8.290 nan 0.000 0.575 97 D N 0.552 120.780 120.400 -0.287 0.000 2.525 97 D HA 0.400 5.041 4.640 0.001 0.000 0.235 97 D C 0.547 176.624 176.300 -0.372 0.000 1.137 97 D CA 1.224 54.861 54.000 -0.605 0.000 0.868 97 D CB 0.981 40.922 40.800 -1.430 0.000 1.180 97 D HN 0.491 nan 8.370 nan 0.000 0.465 98 S N 1.096 116.725 115.700 -0.119 0.000 2.536 98 S HA 0.447 4.917 4.470 0.001 0.000 0.271 98 S C -1.160 173.642 174.600 0.338 0.000 1.134 98 S CA -0.747 57.522 58.200 0.115 0.000 0.897 98 S CB 1.404 64.506 63.200 -0.163 0.000 1.094 98 S HN 0.341 nan 8.310 nan 0.000 0.473 99 F N 3.318 123.393 119.950 0.209 0.000 2.477 99 F HA 0.623 5.151 4.527 0.001 0.000 0.335 99 F C -1.838 174.061 175.800 0.164 0.000 1.130 99 F CA -0.788 57.363 58.000 0.253 0.000 0.948 99 F CB 0.716 39.891 39.000 0.291 0.000 1.154 99 F HN 0.569 nan 8.300 nan 0.000 0.439 100 Y N 7.953 128.068 120.300 -0.308 0.000 2.402 100 Y HA 0.473 5.024 4.550 0.001 0.000 0.332 100 Y C -0.677 175.024 175.900 -0.332 0.000 0.960 100 Y CA -0.920 56.934 58.100 -0.410 0.000 1.228 100 Y CB 0.776 38.592 38.460 -1.074 0.000 1.120 100 Y HN 0.501 nan 8.280 nan 0.000 0.491 101 F N 0.847 120.879 119.950 0.138 0.000 2.603 101 F HA 0.855 5.383 4.527 0.001 0.000 0.317 101 F C -1.782 174.312 175.800 0.489 0.000 1.066 101 F CA -1.679 56.449 58.000 0.214 0.000 0.941 101 F CB 1.228 40.273 39.000 0.076 0.000 1.291 101 F HN 0.075 nan 8.300 nan 0.000 0.472 102 L N 2.416 123.891 121.223 0.420 0.000 2.322 102 L HA 0.357 4.697 4.340 0.001 0.000 0.279 102 L C -0.227 176.737 176.870 0.157 0.000 1.036 102 L CA -0.960 53.989 54.840 0.182 0.000 0.807 102 L CB 1.264 43.389 42.059 0.110 0.000 1.226 102 L HN 0.790 nan 8.230 nan 0.000 0.433 103 D N 2.762 123.144 120.400 -0.031 0.000 2.451 103 D HA 0.183 4.823 4.640 0.001 0.000 0.259 103 D C -2.085 173.969 176.300 -0.411 0.000 1.201 103 D CA -1.913 51.806 54.000 -0.469 0.000 1.028 103 D CB 0.663 41.344 40.800 -0.198 0.000 1.095 103 D HN 0.138 nan 8.370 nan 0.000 0.539 104 P HA -0.057 nan 4.420 nan 0.000 0.221 104 P C 0.404 177.628 177.300 -0.127 0.000 1.145 104 P CA 1.147 64.095 63.100 -0.253 0.000 0.795 104 P CB 0.182 31.761 31.700 -0.202 0.000 0.775 105 D N -2.377 117.968 120.400 -0.091 0.000 2.350 105 D HA 0.103 4.743 4.640 0.001 0.000 0.213 105 D C 1.359 177.515 176.300 -0.239 0.000 1.031 105 D CA 0.892 54.815 54.000 -0.129 0.000 0.861 105 D CB 0.285 41.066 40.800 -0.031 0.000 0.926 105 D HN 0.152 nan 8.370 nan 0.000 0.520 106 G N 1.551 110.241 108.800 -0.184 0.000 2.159 106 G HA2 -0.200 3.761 3.960 0.001 0.000 0.227 106 G HA3 -0.200 3.761 3.960 0.001 0.000 0.227 106 G C 0.202 174.979 174.900 -0.205 0.000 0.986 106 G CA -0.452 44.532 45.100 -0.192 0.000 0.651 106 G HN 0.352 nan 8.290 nan 0.000 0.523 107 H N 0.636 119.700 119.070 -0.011 0.000 3.001 107 H HA 0.205 4.761 4.556 0.000 0.000 0.334 107 H C 1.053 176.305 175.328 -0.125 0.000 1.034 107 H CA 0.379 56.444 56.048 0.027 0.000 1.420 107 H CB 0.494 30.403 29.762 0.244 0.000 1.405 107 H HN 0.309 nan 8.280 nan 0.000 0.593 108 R N 3.513 123.880 120.500 -0.222 0.000 2.216 108 R HA 0.328 4.668 4.340 0.001 0.000 0.332 108 R C -0.051 176.148 176.300 -0.169 0.000 1.056 108 R CA -0.310 55.439 56.100 -0.585 0.000 0.901 108 R CB 0.594 30.107 30.300 -1.312 0.000 1.039 108 R HN 0.363 nan 8.270 nan 0.000 0.456 109 L N 1.373 122.590 121.223 -0.010 0.000 2.304 109 L HA 0.592 4.933 4.340 0.001 0.000 0.268 109 L C -0.062 176.831 176.870 0.038 0.000 1.010 109 L CA -0.834 53.957 54.840 -0.082 0.000 0.813 109 L CB 1.784 43.585 42.059 -0.431 0.000 1.315 109 L HN 0.578 nan 8.230 nan 0.000 0.445 110 E N 0.399 120.630 120.200 0.051 0.000 2.343 110 E HA 0.660 5.010 4.350 0.001 0.000 0.278 110 E C -1.902 174.928 176.600 0.383 0.000 0.910 110 E CA -0.770 55.717 56.400 0.145 0.000 0.757 110 E CB 2.462 32.159 29.700 -0.005 0.000 1.218 110 E HN 0.673 nan 8.360 nan 0.000 0.435 111 A N 3.148 126.293 122.820 0.541 0.000 2.303 111 A HA 0.563 4.884 4.320 0.001 0.000 0.320 111 A C -1.434 176.386 177.584 0.394 0.000 1.192 111 A CA -0.452 51.844 52.037 0.432 0.000 0.821 111 A CB 0.768 19.916 19.000 0.246 0.000 1.188 111 A HN 0.641 nan 8.150 nan 0.000 0.492 112 H N 1.229 120.398 119.070 0.166 0.000 2.679 112 H HA 0.588 5.145 4.556 0.001 0.000 0.360 112 H C -1.527 173.834 175.328 0.055 0.000 1.105 112 H CA -0.582 55.515 56.048 0.080 0.000 1.196 112 H CB 1.786 31.576 29.762 0.046 0.000 1.636 112 H HN 0.370 nan 8.280 nan 0.000 0.531 113 V N 5.356 124.944 119.914 -0.543 0.000 2.364 113 V HA 0.716 4.837 4.120 0.001 0.000 0.272 113 V C 0.722 176.322 176.094 -0.823 0.000 1.036 113 V CA 0.630 62.632 62.300 -0.497 0.000 0.880 113 V CB 0.410 32.034 31.823 -0.332 0.000 0.991 113 V HN 1.131 nan 8.190 nan 0.000 0.460 114 G N 4.636 113.135 108.800 -0.501 0.000 2.353 114 G HA2 0.353 4.313 3.960 0.001 0.000 0.424 114 G HA3 0.353 4.313 3.960 0.001 0.000 0.424 114 G C -1.623 173.245 174.900 -0.054 0.000 1.320 114 G CA -0.130 44.806 45.100 -0.273 0.000 0.995 114 G HN 0.944 nan 8.290 nan 0.000 0.580 115 D N -1.970 118.474 120.400 0.073 0.000 2.825 115 D HA 0.582 5.222 4.640 0.001 0.000 0.327 115 D C 1.141 177.510 176.300 0.116 0.000 1.277 115 D CA -0.273 53.794 54.000 0.113 0.000 0.950 115 D CB 0.381 41.217 40.800 0.060 0.000 1.438 115 D HN 1.039 nan 8.370 nan 0.000 0.526 116 L N -0.047 121.229 121.223 0.089 0.000 2.046 116 L HA 0.017 4.358 4.340 0.001 0.000 0.208 116 L C 1.965 178.869 176.870 0.058 0.000 1.077 116 L CA 1.774 56.657 54.840 0.072 0.000 0.747 116 L CB -0.536 41.558 42.059 0.058 0.000 0.896 116 L HN 0.324 nan 8.230 nan 0.000 0.432 117 R N -0.136 120.391 120.500 0.044 0.000 2.081 117 R HA -0.066 4.274 4.340 0.001 0.000 0.235 117 R C 2.493 178.806 176.300 0.021 0.000 1.131 117 R CA 1.432 57.548 56.100 0.026 0.000 0.960 117 R CB -1.367 28.943 30.300 0.017 0.000 0.856 117 R HN 0.707 nan 8.270 nan 0.000 0.436 118 S N 0.558 116.276 115.700 0.030 0.000 2.383 118 S HA -0.122 4.349 4.470 0.001 0.000 0.227 118 S C 2.094 176.717 174.600 0.038 0.000 1.026 118 S CA 0.920 59.135 58.200 0.024 0.000 0.981 118 S CB -0.145 63.066 63.200 0.017 0.000 0.818 118 S HN 0.093 nan 8.310 nan 0.000 0.472 119 R N 1.676 122.215 120.500 0.065 0.000 2.073 119 R HA 0.169 4.509 4.340 0.001 0.000 0.234 119 R C 2.214 178.528 176.300 0.024 0.000 1.134 119 R CA 1.604 57.740 56.100 0.060 0.000 0.952 119 R CB -1.198 29.149 30.300 0.078 0.000 0.850 119 R HN 0.534 nan 8.270 nan 0.000 0.433 120 L N -0.163 121.085 121.223 0.041 0.000 2.083 120 L HA -0.067 4.273 4.340 0.001 0.000 0.209 120 L C 2.495 179.353 176.870 -0.020 0.000 1.083 120 L CA 1.309 56.190 54.840 0.068 0.000 0.752 120 L CB -0.646 41.461 42.059 0.080 0.000 0.899 120 L HN 0.328 nan 8.230 nan 0.000 0.433 121 A N 0.099 122.897 122.820 -0.037 0.000 1.902 121 A HA -0.150 4.170 4.320 0.001 0.000 0.217 121 A C 2.539 180.088 177.584 -0.058 0.000 1.181 121 A CA 1.697 53.692 52.037 -0.070 0.000 0.623 121 A CB -0.654 18.318 19.000 -0.046 0.000 0.818 121 A HN 0.391 nan 8.150 nan 0.000 0.443 122 A N -1.091 121.716 122.820 -0.022 0.000 1.898 122 A HA -0.149 4.171 4.320 0.001 0.000 0.216 122 A C 2.291 179.868 177.584 -0.012 0.000 1.181 122 A CA 1.626 53.660 52.037 -0.005 0.000 0.620 122 A CB -1.227 17.788 19.000 0.024 0.000 0.819 122 A HN 0.588 nan 8.150 nan 0.000 0.442 123 C N -1.012 118.268 119.300 -0.033 0.000 2.429 123 C HA -0.058 4.403 4.460 0.001 0.000 0.277 123 C C 2.849 177.886 174.990 0.078 0.000 1.262 123 C CA 1.038 60.040 59.018 -0.027 0.000 1.733 123 C CB -1.313 26.388 27.740 -0.064 0.000 2.010 123 C HN 0.602 nan 8.230 nan 0.000 0.483 124 R N 0.187 120.615 120.500 -0.120 0.000 2.096 124 R HA -0.134 4.207 4.340 0.001 0.000 0.235 124 R C 2.324 178.557 176.300 -0.112 0.000 1.127 124 R CA 1.093 57.007 56.100 -0.309 0.000 0.968 124 R CB -0.220 29.777 30.300 -0.505 0.000 0.861 124 R HN 0.590 nan 8.270 nan 0.000 0.440 125 Q N -0.642 119.118 119.800 -0.066 0.000 2.245 125 Q HA 0.067 4.408 4.340 0.001 0.000 0.201 125 Q C 0.168 176.173 176.000 0.010 0.000 0.955 125 Q CA 0.889 56.674 55.803 -0.030 0.000 0.870 125 Q CB 0.712 29.436 28.738 -0.023 0.000 0.945 125 Q HN 0.209 nan 8.270 nan 0.000 0.461 126 A N 1.897 124.738 122.820 0.035 0.000 3.007 126 A HA 0.443 4.763 4.320 0.001 0.000 0.314 126 A C -2.576 175.075 177.584 0.111 0.000 1.153 126 A CA -1.233 50.846 52.037 0.071 0.000 0.780 126 A CB 0.603 19.648 19.000 0.074 0.000 1.258 126 A HN -0.107 nan 8.150 nan 0.000 0.460 127 P HA 0.128 nan 4.420 nan 0.000 0.268 127 P C -0.222 177.207 177.300 0.216 0.000 1.205 127 P CA 0.381 63.576 63.100 0.158 0.000 0.771 127 P CB 0.218 32.030 31.700 0.185 0.000 0.858 128 Y N 0.210 120.536 120.300 0.044 0.000 2.385 128 Y HA 0.174 4.724 4.550 0.000 0.000 0.346 128 Y C 1.529 177.423 175.900 -0.011 0.000 1.270 128 Y CA -1.489 56.612 58.100 0.002 0.000 1.472 128 Y CB 0.366 38.812 38.460 -0.024 0.000 1.354 128 Y HN 0.364 nan 8.280 nan 0.000 0.611 129 A N 1.005 123.909 122.820 0.141 0.000 2.524 129 A HA 0.347 4.668 4.320 0.001 0.000 0.250 129 A C 1.188 178.800 177.584 0.047 0.000 1.078 129 A CA 0.500 52.576 52.037 0.065 0.000 0.761 129 A CB -0.998 18.016 19.000 0.024 0.000 1.012 129 A HN 1.279 nan 8.150 nan 0.000 0.500 130 G N 1.457 110.275 108.800 0.029 0.000 2.155 130 G HA2 -0.280 3.680 3.960 0.001 0.000 0.257 130 G HA3 -0.280 3.680 3.960 0.001 0.000 0.257 130 G C 0.309 175.191 174.900 -0.029 0.000 0.983 130 G CA 0.618 45.721 45.100 0.005 0.000 0.676 130 G HN 1.099 nan 8.290 nan 0.000 0.528 131 M N 0.636 120.213 119.600 -0.038 0.000 2.228 131 M HA 0.511 4.991 4.480 0.001 0.000 0.351 131 M C 0.598 176.739 176.300 -0.265 0.000 1.233 131 M CA 0.154 55.341 55.300 -0.188 0.000 1.129 131 M CB 0.308 32.756 32.600 -0.252 0.000 1.604 131 M HN 0.237 nan 8.290 nan 0.000 0.457 132 R N 4.149 124.418 120.500 -0.386 0.000 2.621 132 R HA 0.541 4.882 4.340 0.001 0.000 0.292 132 R C -1.778 174.240 176.300 -0.471 0.000 0.969 132 R CA -0.584 55.349 56.100 -0.279 0.000 0.887 132 R CB 1.782 32.020 30.300 -0.103 0.000 1.180 132 R HN 0.570 nan 8.270 nan 0.000 0.450 133 F N 0.822 120.763 119.950 -0.015 0.000 2.480 133 F HA 0.763 5.291 4.527 0.001 0.000 0.329 133 F C 0.433 176.227 175.800 -0.011 0.000 1.091 133 F CA -0.548 57.440 58.000 -0.019 0.000 0.972 133 F CB 2.104 41.089 39.000 -0.026 0.000 1.150 133 F HN 0.578 nan 8.300 nan 0.000 0.467 134 A N 0.000 122.912 122.820 0.153 0.000 2.254 134 A HA 0.000 4.320 4.320 0.001 0.000 0.244 134 A CA 0.000 52.084 52.037 0.079 0.000 0.836 134 A CB 0.000 19.020 19.000 0.033 0.000 0.831 134 A HN 0.000 nan 8.150 nan 0.000 0.486