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 2hqx_1_B DATA FIRST_RESID 8 DATA SEQUENCE TQFQKLMENM RNDIASHPPV EGSYAPRRGE FCIAKFVDGE WYRARVEKVE DATA SEQUENCE SPAKIHVFYI DYGNREVLPS TRLGTLSPAF STRVLPAQAT 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.742 174.700 0.071 0.000 1.109 8 T CA 0.000 62.131 62.100 0.051 0.000 1.349 8 T CB 0.000 68.912 68.868 0.074 0.000 0.612 9 Q N -0.331 119.518 119.800 0.081 0.000 2.135 9 Q HA -0.021 4.321 4.340 0.004 0.000 0.204 9 Q C 1.512 177.611 176.000 0.165 0.000 0.981 9 Q CA 1.556 57.413 55.803 0.090 0.000 0.856 9 Q CB -0.248 28.525 28.738 0.059 0.000 0.902 9 Q HN 0.604 nan 8.270 nan 0.000 0.425 10 F N 1.765 121.701 119.950 -0.023 0.000 2.102 10 F HA -0.203 4.326 4.527 0.002 0.000 0.298 10 F C 1.976 177.767 175.800 -0.016 0.000 1.105 10 F CA 1.707 59.685 58.000 -0.036 0.000 1.239 10 F CB -0.507 38.444 39.000 -0.081 0.000 0.991 10 F HN 0.063 nan 8.300 nan 0.000 0.474 11 Q N 0.007 119.813 119.800 0.011 0.000 2.124 11 Q HA -0.203 4.139 4.340 0.004 0.000 0.202 11 Q C 2.194 178.176 176.000 -0.031 0.000 0.977 11 Q CA 1.781 57.518 55.803 -0.110 0.000 0.850 11 Q CB -0.124 28.562 28.738 -0.087 0.000 0.901 11 Q HN 0.417 nan 8.270 nan 0.000 0.429 12 K N 0.270 120.688 120.400 0.029 0.000 2.057 12 K HA -0.145 4.177 4.320 0.004 0.000 0.206 12 K C 2.039 178.677 176.600 0.064 0.000 1.050 12 K CA 0.879 57.190 56.287 0.039 0.000 0.935 12 K CB -0.160 32.370 32.500 0.049 0.000 0.715 12 K HN 0.079 nan 8.250 nan 0.000 0.439 13 L N 0.927 122.219 121.223 0.115 0.000 2.083 13 L HA -0.157 4.186 4.340 0.004 0.000 0.209 13 L C 2.148 179.043 176.870 0.043 0.000 1.083 13 L CA 1.497 56.429 54.840 0.153 0.000 0.752 13 L CB -0.159 42.027 42.059 0.212 0.000 0.899 13 L HN 0.190 nan 8.230 nan 0.000 0.433 14 M N -0.966 118.651 119.600 0.028 0.000 2.175 14 M HA -0.195 4.288 4.480 0.004 0.000 0.264 14 M C 2.206 178.425 176.300 -0.135 0.000 1.063 14 M CA 1.523 56.777 55.300 -0.076 0.000 1.119 14 M CB -1.070 31.451 32.600 -0.133 0.000 1.377 14 M HN 0.409 nan 8.290 nan 0.000 0.415 15 E N 0.507 120.652 120.200 -0.092 0.000 2.051 15 E HA -0.211 4.141 4.350 0.004 0.000 0.192 15 E C 1.773 178.316 176.600 -0.096 0.000 0.991 15 E CA 1.301 57.652 56.400 -0.083 0.000 0.799 15 E CB 0.145 29.818 29.700 -0.045 0.000 0.748 15 E HN 0.414 nan 8.360 nan 0.000 0.449 16 N N 0.387 119.048 118.700 -0.066 0.000 2.120 16 N HA -0.177 4.565 4.740 0.004 0.000 0.188 16 N C 1.859 177.164 175.510 -0.343 0.000 1.024 16 N CA 1.338 54.371 53.050 -0.028 0.000 0.852 16 N CB -0.345 38.267 38.487 0.208 0.000 1.003 16 N HN 0.302 nan 8.380 nan 0.000 0.424 17 M N 0.884 120.007 119.600 -0.796 0.000 2.086 17 M HA -0.115 4.368 4.480 0.004 0.000 0.261 17 M C 1.940 177.864 176.300 -0.626 0.000 1.067 17 M CA 1.499 55.940 55.300 -1.432 0.000 1.116 17 M CB 0.061 31.990 32.600 -1.118 0.000 1.348 17 M HN -0.002 nan 8.290 nan 0.000 0.407 18 R N -0.062 120.233 120.500 -0.342 0.000 2.092 18 R HA -0.093 4.249 4.340 0.004 0.000 0.231 18 R C 1.817 178.040 176.300 -0.128 0.000 1.119 18 R CA 1.506 57.501 56.100 -0.175 0.000 0.970 18 R CB -0.476 29.758 30.300 -0.111 0.000 0.864 18 R HN 0.466 nan 8.270 nan 0.000 0.440 19 N N 0.838 119.463 118.700 -0.125 0.000 2.120 19 N HA -0.183 4.560 4.740 0.004 0.000 0.188 19 N C 1.311 176.787 175.510 -0.056 0.000 1.024 19 N CA 1.516 54.527 53.050 -0.065 0.000 0.852 19 N CB -0.399 38.067 38.487 -0.035 0.000 1.003 19 N HN 0.237 nan 8.380 nan 0.000 0.424 20 D N 0.244 120.594 120.400 -0.083 0.000 2.117 20 D HA 0.022 4.664 4.640 0.004 0.000 0.198 20 D C 1.948 178.208 176.300 -0.066 0.000 0.982 20 D CA 0.636 54.628 54.000 -0.013 0.000 0.828 20 D CB 0.024 40.907 40.800 0.138 0.000 0.967 20 D HN 0.197 nan 8.370 nan 0.000 0.464 21 I N 0.353 120.827 120.570 -0.160 0.000 2.252 21 I HA -0.184 3.988 4.170 0.004 0.000 0.245 21 I C 2.420 178.457 176.117 -0.134 0.000 1.102 21 I CA 0.934 62.101 61.300 -0.222 0.000 1.385 21 I CB -0.280 37.487 38.000 -0.388 0.000 1.064 21 I HN 0.038 nan 8.210 nan 0.000 0.414 22 A N 0.007 122.788 122.820 -0.065 0.000 2.019 22 A HA -0.169 4.154 4.320 0.004 0.000 0.219 22 A C 2.428 180.005 177.584 -0.012 0.000 1.164 22 A CA 2.100 54.131 52.037 -0.010 0.000 0.644 22 A CB -0.523 18.481 19.000 0.007 0.000 0.805 22 A HN 0.408 nan 8.150 nan 0.000 0.449 23 S N -1.684 114.003 115.700 -0.022 0.000 2.446 23 S HA 0.156 4.628 4.470 0.004 0.000 0.225 23 S C 0.993 175.585 174.600 -0.012 0.000 1.016 23 S CA 0.923 59.118 58.200 -0.009 0.000 0.943 23 S CB -0.193 63.008 63.200 0.001 0.000 0.786 23 S HN 1.005 nan 8.310 nan 0.000 0.508 24 H N -0.003 119.048 119.070 -0.031 0.000 2.439 24 H HA 0.731 5.289 4.556 0.004 0.000 0.228 24 H C -2.035 173.250 175.328 -0.071 0.000 1.423 24 H CA -1.327 54.700 56.048 -0.035 0.000 1.386 24 H CB -0.723 29.023 29.762 -0.025 0.000 1.641 24 H HN 0.351 nan 8.280 nan 0.000 0.508 25 P HA 0.260 nan 4.420 nan 0.000 0.264 25 P C -2.357 174.898 177.300 -0.076 0.000 1.183 25 P CA -0.631 62.429 63.100 -0.066 0.000 0.763 25 P CB -0.528 31.178 31.700 0.009 0.000 0.807 26 P HA 0.327 nan 4.420 nan 0.000 0.264 26 P C 0.006 177.313 177.300 0.013 0.000 1.193 26 P CA 0.592 63.636 63.100 -0.094 0.000 0.763 26 P CB -0.036 31.562 31.700 -0.169 0.000 0.810 27 V N 1.352 121.283 119.914 0.028 0.000 2.498 27 V HA 0.493 4.616 4.120 0.004 0.000 0.279 27 V C 0.872 177.011 176.094 0.075 0.000 1.048 27 V CA -0.608 61.722 62.300 0.049 0.000 0.967 27 V CB -0.311 31.536 31.823 0.039 0.000 0.988 27 V HN 0.618 nan 8.190 nan 0.000 0.473 28 E N 3.676 123.923 120.200 0.078 0.000 2.480 28 E HA 0.460 4.812 4.350 0.004 0.000 0.258 28 E C 1.478 178.122 176.600 0.073 0.000 0.984 28 E CA 0.538 56.991 56.400 0.087 0.000 0.930 28 E CB 0.141 29.887 29.700 0.076 0.000 0.936 28 E HN 2.783 nan 8.360 nan 0.000 0.466 29 G N 0.744 109.594 108.800 0.082 0.000 2.217 29 G HA2 -0.150 3.812 3.960 0.004 0.000 0.246 29 G HA3 -0.150 3.812 3.960 0.004 0.000 0.246 29 G C 1.739 176.672 174.900 0.056 0.000 0.990 29 G CA 1.439 46.574 45.100 0.059 0.000 0.627 29 G HN 1.805 nan 8.290 nan 0.000 0.522 30 S N -0.639 115.108 115.700 0.079 0.000 2.355 30 S HA 0.319 4.792 4.470 0.004 0.000 0.222 30 S C 1.020 175.685 174.600 0.109 0.000 1.031 30 S CA 1.505 59.753 58.200 0.080 0.000 0.993 30 S CB -0.117 63.131 63.200 0.081 0.000 0.859 30 S HN 1.256 nan 8.310 nan 0.000 0.453 31 Y N 1.962 122.283 120.300 0.035 0.000 2.336 31 Y HA 0.517 5.069 4.550 0.003 0.000 0.335 31 Y C -0.072 175.856 175.900 0.047 0.000 1.046 31 Y CA -1.558 56.567 58.100 0.041 0.000 1.198 31 Y CB 0.607 39.097 38.460 0.049 0.000 1.182 31 Y HN 0.241 nan 8.280 nan 0.000 0.502 32 A N 7.669 130.033 122.820 -0.759 0.000 2.273 32 A HA 0.684 5.007 4.320 0.004 0.000 0.315 32 A C -2.531 174.509 177.584 -0.907 0.000 1.256 32 A CA -1.145 50.532 52.037 -0.599 0.000 0.851 32 A CB -0.212 18.618 19.000 -0.284 0.000 1.172 32 A HN 0.853 nan 8.150 nan 0.000 0.508 33 P HA 0.581 nan 4.420 nan 0.000 0.271 33 P C -0.159 177.059 177.300 -0.137 0.000 1.216 33 P CA 0.721 63.668 63.100 -0.255 0.000 0.771 33 P CB 0.419 32.146 31.700 0.045 0.000 0.864 34 R N 2.338 122.810 120.500 -0.048 0.000 2.673 34 R HA 0.685 5.027 4.340 0.004 0.000 0.281 34 R C 0.332 176.631 176.300 -0.002 0.000 0.991 34 R CA -0.773 55.311 56.100 -0.028 0.000 0.896 34 R CB 0.800 31.079 30.300 -0.035 0.000 1.201 34 R HN 0.857 nan 8.270 nan 0.000 0.457 35 R N 0.663 121.152 120.500 -0.018 0.000 2.504 35 R HA 0.236 4.579 4.340 0.004 0.000 0.291 35 R C 1.068 177.339 176.300 -0.048 0.000 0.974 35 R CA 2.503 58.584 56.100 -0.031 0.000 1.077 35 R CB -0.059 30.218 30.300 -0.039 0.000 0.926 35 R HN 1.611 nan 8.270 nan 0.000 0.407 36 G N 0.742 109.493 108.800 -0.082 0.000 2.217 36 G HA2 -0.330 3.633 3.960 0.004 0.000 0.246 36 G HA3 -0.330 3.633 3.960 0.004 0.000 0.246 36 G C 0.027 174.794 174.900 -0.221 0.000 0.990 36 G CA 0.326 45.339 45.100 -0.144 0.000 0.627 36 G HN 0.902 nan 8.290 nan 0.000 0.522 37 E N 0.344 120.477 120.200 -0.113 0.000 2.331 37 E HA 0.674 5.026 4.350 0.004 0.000 0.272 37 E C -0.018 176.510 176.600 -0.121 0.000 1.036 37 E CA -0.596 55.775 56.400 -0.049 0.000 0.864 37 E CB 0.397 30.171 29.700 0.124 0.000 1.035 37 E HN 0.543 nan 8.360 nan 0.000 0.408 38 F N 0.157 120.168 119.950 0.102 0.000 2.410 38 F HA 0.484 5.013 4.527 0.003 0.000 0.334 38 F C 1.178 176.995 175.800 0.030 0.000 1.134 38 F CA 0.163 58.207 58.000 0.074 0.000 1.227 38 F CB 1.020 40.054 39.000 0.058 0.000 1.194 38 F HN 0.887 nan 8.300 nan 0.000 0.571 39 C N 1.259 120.668 119.300 0.181 0.000 3.272 39 C HA 0.798 5.260 4.460 0.004 0.000 0.363 39 C C -0.777 174.230 174.990 0.028 0.000 1.514 39 C CA -1.613 57.357 59.018 -0.080 0.000 1.185 39 C CB 0.789 28.381 27.740 -0.248 0.000 1.716 39 C HN 0.890 nan 8.230 nan 0.000 0.440 40 I N 0.292 120.845 120.570 -0.027 0.000 2.525 40 I HA 0.873 5.045 4.170 0.004 0.000 0.301 40 I C -0.145 176.222 176.117 0.417 0.000 0.992 40 I CA -0.644 60.773 61.300 0.196 0.000 1.162 40 I CB 1.689 39.739 38.000 0.084 0.000 1.332 40 I HN 1.171 nan 8.210 nan 0.000 0.458 41 A N 4.607 127.774 122.820 0.577 0.000 2.393 41 A HA 0.528 4.851 4.320 0.004 0.000 0.306 41 A C -0.787 177.036 177.584 0.398 0.000 1.050 41 A CA -0.827 51.493 52.037 0.472 0.000 0.724 41 A CB 1.485 20.621 19.000 0.226 0.000 1.248 41 A HN 0.802 nan 8.150 nan 0.000 0.424 42 K N 2.678 122.986 120.400 -0.153 0.000 2.263 42 K HA 0.359 4.681 4.320 0.004 0.000 0.282 42 K C -0.682 175.888 176.600 -0.051 0.000 1.089 42 K CA -0.318 55.646 56.287 -0.539 0.000 0.907 42 K CB 0.177 31.958 32.500 -1.198 0.000 1.148 42 K HN 0.583 nan 8.250 nan 0.000 0.470 43 F N 3.758 123.666 119.950 -0.069 0.000 2.426 43 F HA -0.012 4.513 4.527 -0.003 0.000 0.309 43 F C 1.474 177.184 175.800 -0.150 0.000 1.246 43 F CA -0.245 57.671 58.000 -0.141 0.000 1.229 43 F CB 0.649 39.356 39.000 -0.489 0.000 1.255 43 F HN 0.349 nan 8.300 nan 0.000 0.558 44 V N 0.069 119.295 119.914 -1.147 0.000 2.720 44 V HA -0.174 3.949 4.120 0.004 0.000 0.256 44 V C 1.454 177.234 176.094 -0.522 0.000 1.082 44 V CA 1.853 63.689 62.300 -0.773 0.000 1.101 44 V CB -1.280 30.045 31.823 -0.831 0.000 0.693 44 V HN 0.815 nan 8.190 nan 0.000 0.479 45 D N 0.745 120.852 120.400 -0.487 0.000 2.363 45 D HA 0.166 4.808 4.640 0.004 0.000 0.226 45 D C 1.721 177.951 176.300 -0.116 0.000 1.020 45 D CA 0.776 54.661 54.000 -0.190 0.000 0.892 45 D CB -0.212 40.578 40.800 -0.017 0.000 0.900 45 D HN 0.927 nan 8.370 nan 0.000 0.531 46 G N -0.360 108.349 108.800 -0.153 0.000 2.179 46 G HA2 -0.257 3.705 3.960 0.004 0.000 0.260 46 G HA3 -0.257 3.705 3.960 0.004 0.000 0.260 46 G C -0.058 174.741 174.900 -0.169 0.000 0.977 46 G CA 0.161 45.165 45.100 -0.159 0.000 0.641 46 G HN 0.398 nan 8.290 nan 0.000 0.533 47 E N -0.766 119.390 120.200 -0.074 0.000 2.222 47 E HA 0.543 4.896 4.350 0.004 0.000 0.272 47 E C -0.263 176.307 176.600 -0.050 0.000 0.982 47 E CA -0.868 55.494 56.400 -0.063 0.000 0.842 47 E CB 0.806 30.473 29.700 -0.055 0.000 1.144 47 E HN 0.335 nan 8.360 nan 0.000 0.397 48 W N 1.282 122.579 121.300 -0.004 0.000 2.316 48 W HA 0.331 4.996 4.660 0.008 0.000 0.321 48 W C -0.244 176.234 176.519 -0.068 0.000 1.203 48 W CA -0.197 57.189 57.345 0.068 0.000 1.214 48 W CB 0.593 30.055 29.460 0.003 0.000 1.169 48 W HN 0.395 nan 8.180 nan 0.000 0.561 49 Y N 0.713 121.249 120.300 0.393 0.000 2.553 49 Y HA 0.452 5.006 4.550 0.008 0.000 0.347 49 Y C 0.391 176.501 175.900 0.350 0.000 1.019 49 Y CA -1.687 56.611 58.100 0.331 0.000 1.032 49 Y CB 1.583 40.208 38.460 0.275 0.000 1.284 49 Y HN 0.133 nan 8.280 nan 0.000 0.466 50 R N 1.531 122.296 120.500 0.443 0.000 2.491 50 R HA 0.672 5.014 4.340 0.004 0.000 0.283 50 R C -0.645 175.836 176.300 0.302 0.000 1.072 50 R CA -0.136 56.147 56.100 0.304 0.000 1.048 50 R CB 0.560 30.980 30.300 0.201 0.000 0.983 50 R HN 0.709 nan 8.270 nan 0.000 0.450 51 A N 2.650 125.613 122.820 0.237 0.000 2.593 51 A HA 0.648 4.970 4.320 0.004 0.000 0.290 51 A C -1.118 176.588 177.584 0.204 0.000 1.126 51 A CA -0.787 51.325 52.037 0.124 0.000 0.695 51 A CB 2.009 20.984 19.000 -0.041 0.000 1.290 51 A HN 0.671 nan 8.150 nan 0.000 0.414 52 R N 0.447 121.016 120.500 0.115 0.000 2.628 52 R HA 0.577 4.919 4.340 0.004 0.000 0.288 52 R C -1.719 174.589 176.300 0.014 0.000 0.980 52 R CA -0.479 55.619 56.100 -0.003 0.000 0.891 52 R CB 2.005 32.237 30.300 -0.113 0.000 1.188 52 R HN 0.554 nan 8.270 nan 0.000 0.450 53 V N 4.578 124.486 119.914 -0.009 0.000 2.488 53 V HA 0.086 4.209 4.120 0.004 0.000 0.277 53 V C 0.788 176.881 176.094 -0.001 0.000 1.046 53 V CA 0.381 62.701 62.300 0.034 0.000 0.986 53 V CB 1.372 33.238 31.823 0.071 0.000 0.989 53 V HN 0.899 nan 8.190 nan 0.000 0.475 54 E N 3.113 123.329 120.200 0.027 0.000 2.330 54 E HA 0.202 4.555 4.350 0.004 0.000 0.200 54 E C 0.513 177.089 176.600 -0.041 0.000 0.922 54 E CA 0.090 56.485 56.400 -0.009 0.000 0.935 54 E CB 0.873 30.578 29.700 0.009 0.000 0.917 54 E HN 0.584 nan 8.360 nan 0.000 0.491 55 K N 0.832 121.214 120.400 -0.030 0.000 2.557 55 K HA 0.291 4.613 4.320 0.004 0.000 0.257 55 K C -1.825 174.749 176.600 -0.044 0.000 0.933 55 K CA -0.389 55.822 56.287 -0.126 0.000 0.820 55 K CB 2.390 34.658 32.500 -0.386 0.000 1.330 55 K HN -0.177 nan 8.250 nan 0.000 0.432 56 V N 4.401 124.291 119.914 -0.041 0.000 2.293 56 V HA 0.156 4.279 4.120 0.004 0.000 0.275 56 V C 0.929 177.022 176.094 -0.002 0.000 1.021 56 V CA -0.300 62.007 62.300 0.012 0.000 0.815 56 V CB 1.025 32.850 31.823 0.004 0.000 1.025 56 V HN 0.962 nan 8.190 nan 0.000 0.448 57 E N 3.670 123.900 120.200 0.050 0.000 2.075 57 E HA 0.054 4.407 4.350 0.004 0.000 0.190 57 E C 0.850 177.478 176.600 0.047 0.000 0.969 57 E CA 1.006 57.436 56.400 0.050 0.000 0.815 57 E CB 0.564 30.359 29.700 0.158 0.000 0.776 57 E HN 0.778 nan 8.360 nan 0.000 0.457 58 S N -1.796 113.940 115.700 0.060 0.000 2.611 58 S HA 0.276 4.748 4.470 0.004 0.000 0.268 58 S C -2.560 172.065 174.600 0.043 0.000 1.156 58 S CA -1.035 57.190 58.200 0.041 0.000 0.817 58 S CB 1.276 64.499 63.200 0.039 0.000 1.122 58 S HN -0.176 nan 8.310 nan 0.000 0.466 59 P HA 0.104 nan 4.420 nan 0.000 0.219 59 P C 1.098 178.423 177.300 0.042 0.000 1.146 59 P CA 1.736 64.856 63.100 0.033 0.000 0.808 59 P CB -0.099 31.615 31.700 0.024 0.000 0.779 60 A N -1.530 121.313 122.820 0.039 0.000 2.238 60 A HA 0.102 4.424 4.320 0.004 0.000 0.210 60 A C 0.871 178.478 177.584 0.038 0.000 1.179 60 A CA 0.508 52.566 52.037 0.035 0.000 0.827 60 A CB -0.198 18.817 19.000 0.026 0.000 0.856 60 A HN 0.072 nan 8.150 nan 0.000 0.488 61 K N 0.530 120.962 120.400 0.054 0.000 2.701 61 K HA 0.495 4.817 4.320 0.004 0.000 0.212 61 K C -1.663 175.016 176.600 0.131 0.000 1.035 61 K CA -0.002 56.323 56.287 0.064 0.000 1.048 61 K CB 1.154 33.699 32.500 0.075 0.000 1.234 61 K HN 0.246 nan 8.250 nan 0.000 0.540 62 I N 2.317 122.952 120.570 0.110 0.000 2.362 62 I HA 0.213 4.385 4.170 0.004 0.000 0.289 62 I C -0.352 175.859 176.117 0.157 0.000 0.994 62 I CA -0.975 60.423 61.300 0.163 0.000 1.158 62 I CB 0.997 39.070 38.000 0.121 0.000 1.315 62 I HN 0.361 nan 8.210 nan 0.000 0.451 63 H N 5.257 124.340 119.070 0.022 0.000 2.800 63 H HA 0.435 4.995 4.556 0.006 0.000 0.291 63 H C -0.210 175.123 175.328 0.009 0.000 1.076 63 H CA -0.473 55.586 56.048 0.017 0.000 1.452 63 H CB 0.820 30.591 29.762 0.014 0.000 1.461 63 H HN 0.361 nan 8.280 nan 0.000 0.488 64 V N 1.227 121.178 119.914 0.062 0.000 2.960 64 V HA 0.590 4.713 4.120 0.004 0.000 0.315 64 V C -0.850 175.242 176.094 -0.004 0.000 1.087 64 V CA -1.152 61.142 62.300 -0.010 0.000 0.982 64 V CB 2.215 33.957 31.823 -0.136 0.000 1.039 64 V HN 0.494 nan 8.190 nan 0.000 0.437 65 F N 3.229 123.080 119.950 -0.164 0.000 2.467 65 F HA 0.697 5.224 4.527 0.001 0.000 0.336 65 F C -1.012 174.713 175.800 -0.125 0.000 1.123 65 F CA -1.507 56.431 58.000 -0.104 0.000 0.964 65 F CB 1.495 40.486 39.000 -0.016 0.000 1.136 65 F HN 0.581 nan 8.300 nan 0.000 0.447 66 Y N 7.721 127.762 120.300 -0.432 0.000 2.585 66 Y HA 0.175 4.727 4.550 0.003 0.000 0.354 66 Y C 1.647 177.130 175.900 -0.696 0.000 1.024 66 Y CA -0.213 57.664 58.100 -0.372 0.000 1.321 66 Y CB 0.312 38.594 38.460 -0.297 0.000 1.151 66 Y HN 0.660 nan 8.280 nan 0.000 0.525 67 I N -1.866 118.491 120.570 -0.355 0.000 2.756 67 I HA -0.131 4.042 4.170 0.004 0.000 0.262 67 I C 0.668 176.622 176.117 -0.271 0.000 1.225 67 I CA 1.333 62.399 61.300 -0.390 0.000 1.472 67 I CB 0.142 38.181 38.000 0.064 0.000 1.094 67 I HN 0.345 nan 8.210 nan 0.000 0.454 68 D N -0.193 120.085 120.400 -0.204 0.000 2.349 68 D HA 0.048 4.690 4.640 0.004 0.000 0.214 68 D C 0.852 176.823 176.300 -0.548 0.000 1.063 68 D CA 0.788 54.481 54.000 -0.511 0.000 0.847 68 D CB 0.409 40.763 40.800 -0.744 0.000 0.933 68 D HN 0.531 nan 8.370 nan 0.000 0.513 69 Y N -0.865 119.397 120.300 -0.064 0.000 2.476 69 Y HA 0.269 4.822 4.550 0.004 0.000 0.261 69 Y C 1.713 177.575 175.900 -0.064 0.000 1.077 69 Y CA 0.126 58.209 58.100 -0.028 0.000 1.240 69 Y CB 1.157 39.553 38.460 -0.107 0.000 1.317 69 Y HN -0.017 nan 8.280 nan 0.000 0.540 70 G N 1.553 110.333 108.800 -0.033 0.000 2.143 70 G HA2 -0.294 3.668 3.960 0.004 0.000 0.249 70 G HA3 -0.294 3.668 3.960 0.004 0.000 0.249 70 G C -0.082 175.002 174.900 0.307 0.000 0.981 70 G CA 0.378 45.577 45.100 0.164 0.000 0.665 70 G HN 0.458 nan 8.290 nan 0.000 0.528 71 N N -0.860 117.942 118.700 0.170 0.000 2.457 71 N HA 0.738 5.480 4.740 0.004 0.000 0.290 71 N C -0.265 175.432 175.510 0.312 0.000 1.232 71 N CA -0.860 52.324 53.050 0.223 0.000 0.852 71 N CB 1.311 39.853 38.487 0.092 0.000 1.313 71 N HN 0.342 nan 8.380 nan 0.000 0.522 72 R N -0.650 120.014 120.500 0.273 0.000 2.854 72 R HA 0.489 4.832 4.340 0.004 0.000 0.271 72 R C -0.925 175.488 176.300 0.187 0.000 0.994 72 R CA -0.780 55.455 56.100 0.225 0.000 0.945 72 R CB 1.963 32.384 30.300 0.201 0.000 1.194 72 R HN 0.733 nan 8.270 nan 0.000 0.476 73 E N 0.816 121.075 120.200 0.098 0.000 2.372 73 E HA 0.282 4.635 4.350 0.004 0.000 0.279 73 E C -1.668 174.908 176.600 -0.041 0.000 0.946 73 E CA -0.663 55.792 56.400 0.090 0.000 0.769 73 E CB 2.526 32.381 29.700 0.258 0.000 1.230 73 E HN 0.209 nan 8.360 nan 0.000 0.442 74 V N 4.617 124.466 119.914 -0.107 0.000 2.347 74 V HA 0.443 4.566 4.120 0.004 0.000 0.280 74 V C -0.731 175.317 176.094 -0.077 0.000 1.021 74 V CA -0.511 61.661 62.300 -0.212 0.000 0.847 74 V CB 0.478 32.069 31.823 -0.386 0.000 0.990 74 V HN 0.420 nan 8.190 nan 0.000 0.444 75 L N 4.631 125.836 121.223 -0.029 0.000 2.409 75 L HA 0.846 5.188 4.340 0.004 0.000 0.255 75 L C -2.867 174.024 176.870 0.035 0.000 1.027 75 L CA -2.533 52.313 54.840 0.011 0.000 0.834 75 L CB 1.322 43.404 42.059 0.038 0.000 1.426 75 L HN 0.266 nan 8.230 nan 0.000 0.411 76 P HA 0.070 nan 4.420 nan 0.000 0.274 76 P C 0.637 177.989 177.300 0.087 0.000 1.231 76 P CA -0.087 63.044 63.100 0.053 0.000 0.790 76 P CB 1.229 32.953 31.700 0.040 0.000 0.951 77 S N 1.877 117.634 115.700 0.094 0.000 2.407 77 S HA -0.171 4.301 4.470 0.004 0.000 0.235 77 S C 1.541 176.238 174.600 0.162 0.000 1.036 77 S CA 2.320 60.597 58.200 0.128 0.000 1.013 77 S CB -1.200 62.053 63.200 0.090 0.000 0.820 77 S HN 0.597 nan 8.310 nan 0.000 0.476 78 T N 1.237 115.867 114.554 0.127 0.000 2.929 78 T HA 0.005 4.357 4.350 0.004 0.000 0.271 78 T C 1.492 176.304 174.700 0.188 0.000 1.085 78 T CA 0.919 63.103 62.100 0.141 0.000 1.125 78 T CB -0.224 68.700 68.868 0.093 0.000 0.874 78 T HN 0.454 nan 8.240 nan 0.000 0.494 79 R N 0.311 120.908 120.500 0.162 0.000 2.466 79 R HA 0.367 4.710 4.340 0.004 0.000 0.279 79 R C -0.338 176.136 176.300 0.290 0.000 0.976 79 R CA -0.053 56.122 56.100 0.125 0.000 1.081 79 R CB 0.147 30.446 30.300 -0.002 0.000 1.215 79 R HN 0.331 nan 8.270 nan 0.000 0.546 80 L N -0.649 120.809 121.223 0.391 0.000 2.342 80 L HA 0.699 5.042 4.340 0.004 0.000 0.271 80 L C 0.357 177.440 176.870 0.355 0.000 1.008 80 L CA -0.967 54.129 54.840 0.427 0.000 0.818 80 L CB 2.082 44.372 42.059 0.385 0.000 1.296 80 L HN 0.013 nan 8.230 nan 0.000 0.427 81 G N -0.135 108.689 108.800 0.040 0.000 2.708 81 G HA2 0.496 4.458 3.960 0.004 0.000 0.289 81 G HA3 0.496 4.458 3.960 0.004 0.000 0.289 81 G C -1.184 173.347 174.900 -0.616 0.000 1.416 81 G CA -0.460 44.501 45.100 -0.231 0.000 0.829 81 G HN 0.349 nan 8.290 nan 0.000 0.480 82 T N 0.835 115.146 114.554 -0.405 0.000 2.888 82 T HA 0.228 4.581 4.350 0.004 0.000 0.301 82 T C 0.140 174.711 174.700 -0.215 0.000 1.001 82 T CA 0.112 62.020 62.100 -0.320 0.000 1.147 82 T CB 0.972 69.813 68.868 -0.044 0.000 0.931 82 T HN 0.400 nan 8.240 nan 0.000 0.541 83 L N 5.273 126.413 121.223 -0.137 0.000 2.325 83 L HA 0.289 4.631 4.340 0.004 0.000 0.284 83 L C 0.583 177.472 176.870 0.033 0.000 1.089 83 L CA -0.150 54.682 54.840 -0.014 0.000 0.836 83 L CB -0.114 41.975 42.059 0.051 0.000 1.184 83 L HN 0.736 nan 8.230 nan 0.000 0.444 84 S N 5.003 120.753 115.700 0.083 0.000 2.562 84 S HA 0.251 4.723 4.470 0.004 0.000 0.281 84 S C -1.724 172.879 174.600 0.006 0.000 1.333 84 S CA -0.835 57.406 58.200 0.068 0.000 1.052 84 S CB 0.354 63.632 63.200 0.131 0.000 0.884 84 S HN 0.609 nan 8.310 nan 0.000 0.506 85 P HA -0.067 nan 4.420 nan 0.000 0.219 85 P C 1.431 178.601 177.300 -0.216 0.000 1.146 85 P CA 1.509 64.549 63.100 -0.100 0.000 0.808 85 P CB -0.188 31.463 31.700 -0.081 0.000 0.779 86 A N -1.609 120.972 122.820 -0.397 0.000 2.070 86 A HA -0.122 4.200 4.320 0.004 0.000 0.220 86 A C 1.060 178.064 177.584 -0.966 0.000 1.159 86 A CA 1.299 52.884 52.037 -0.753 0.000 0.656 86 A CB -1.307 17.061 19.000 -1.053 0.000 0.800 86 A HN 0.193 nan 8.150 nan 0.000 0.453 87 F N -0.069 119.854 119.950 -0.045 0.000 2.764 87 F HA 0.215 4.745 4.527 0.005 0.000 0.310 87 F C 1.206 176.959 175.800 -0.077 0.000 1.124 87 F CA -0.321 57.652 58.000 -0.046 0.000 1.252 87 F CB -0.379 38.604 39.000 -0.028 0.000 1.010 87 F HN 0.131 nan 8.300 nan 0.000 0.518 88 S N -0.719 114.955 115.700 -0.043 0.000 2.634 88 S HA 0.110 4.583 4.470 0.004 0.000 0.261 88 S C 1.549 176.043 174.600 -0.177 0.000 1.271 88 S CA 0.178 58.304 58.200 -0.123 0.000 0.985 88 S CB 0.786 63.909 63.200 -0.127 0.000 0.968 88 S HN 0.328 nan 8.310 nan 0.000 0.568 89 T N -2.960 111.400 114.554 -0.324 0.000 3.113 89 T HA 0.070 4.423 4.350 0.004 0.000 0.263 89 T C 2.030 176.626 174.700 -0.174 0.000 1.143 89 T CA 0.809 62.732 62.100 -0.294 0.000 1.090 89 T CB -0.794 67.802 68.868 -0.453 0.000 0.922 89 T HN 0.829 nan 8.240 nan 0.000 0.521 90 R N 1.068 121.482 120.500 -0.144 0.000 2.115 90 R HA 0.245 4.588 4.340 0.004 0.000 0.226 90 R C 2.542 178.792 176.300 -0.082 0.000 1.100 90 R CA 1.413 57.458 56.100 -0.093 0.000 0.980 90 R CB -1.464 28.790 30.300 -0.077 0.000 0.875 90 R HN 0.502 nan 8.270 nan 0.000 0.445 91 V N -0.734 119.126 119.914 -0.091 0.000 2.331 91 V HA 0.204 4.326 4.120 0.004 0.000 0.242 91 V C 0.592 176.654 176.094 -0.053 0.000 1.034 91 V CA 1.171 63.427 62.300 -0.073 0.000 1.027 91 V CB 0.029 31.800 31.823 -0.087 0.000 0.667 91 V HN 0.449 nan 8.190 nan 0.000 0.457 92 L N 0.614 121.800 121.223 -0.062 0.000 2.470 92 L HA 0.615 4.957 4.340 0.004 0.000 0.268 92 L C -2.899 173.906 176.870 -0.109 0.000 0.964 92 L CA -1.941 52.860 54.840 -0.066 0.000 0.839 92 L CB 1.927 43.962 42.059 -0.039 0.000 1.276 92 L HN -0.065 nan 8.230 nan 0.000 0.403 93 P HA 0.178 nan 4.420 nan 0.000 0.269 93 P C -0.868 176.342 177.300 -0.150 0.000 1.217 93 P CA -0.153 62.881 63.100 -0.111 0.000 0.783 93 P CB 0.442 32.097 31.700 -0.075 0.000 0.898 94 A N 2.539 125.286 122.820 -0.120 0.000 2.584 94 A HA -0.056 4.266 4.320 0.004 0.000 0.239 94 A C 0.935 178.398 177.584 -0.201 0.000 1.043 94 A CA 0.438 52.397 52.037 -0.131 0.000 0.756 94 A CB -0.319 18.692 19.000 0.019 0.000 0.963 94 A HN 0.479 nan 8.150 nan 0.000 0.511 95 Q N 0.948 120.514 119.800 -0.390 0.000 2.247 95 Q HA 0.207 4.550 4.340 0.004 0.000 0.204 95 Q C 0.738 176.541 176.000 -0.328 0.000 0.872 95 Q CA 0.562 56.088 55.803 -0.462 0.000 0.951 95 Q CB -0.014 28.159 28.738 -0.942 0.000 1.099 95 Q HN 0.871 nan 8.270 nan 0.000 0.501 96 A N 1.466 124.161 122.820 -0.209 0.000 2.567 96 A HA 0.329 4.651 4.320 0.004 0.000 0.240 96 A C 0.223 177.794 177.584 -0.022 0.000 1.053 96 A CA 0.853 52.838 52.037 -0.087 0.000 0.755 96 A CB -0.040 18.991 19.000 0.052 0.000 0.978 96 A HN 0.377 nan 8.150 nan 0.000 0.507 97 T N 0.000 114.555 114.554 0.002 0.000 3.816 97 T HA 0.000 4.352 4.350 0.004 0.000 0.228 97 T CA 0.000 62.116 62.100 0.027 0.000 1.349 97 T CB 0.000 68.889 68.868 0.035 0.000 0.612 97 T HN 0.000 nan 8.240 nan 0.000 0.658