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 3lo3_1_T DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.608 174.600 0.013 0.000 1.055 -1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 -1 S CB 0.000 63.206 63.200 0.011 0.000 0.593 0 N N 1.712 120.420 118.700 0.013 0.000 2.459 0 N HA 0.629 5.368 4.740 -0.002 0.000 0.288 0 N C -0.509 175.010 175.510 0.015 0.000 1.186 0 N CA -0.363 52.694 53.050 0.012 0.000 0.917 0 N CB 1.624 40.116 38.487 0.007 0.000 1.219 0 N HN 0.065 nan 8.380 nan 0.000 0.525 1 A N 1.086 123.915 122.820 0.015 0.000 3.015 1 A HA 0.278 4.596 4.320 -0.002 0.000 0.293 1 A C -0.025 177.562 177.584 0.005 0.000 1.572 1 A CA -0.593 51.457 52.037 0.021 0.000 1.274 1 A CB -1.213 17.801 19.000 0.023 0.000 1.156 1 A HN 0.632 nan 8.150 nan 0.000 0.562 2 T N 2.336 116.883 114.554 -0.011 0.000 2.831 2 T HA 0.364 4.713 4.350 -0.002 0.000 0.291 2 T C 0.691 175.275 174.700 -0.193 0.000 0.981 2 T CA 0.902 62.926 62.100 -0.126 0.000 1.174 2 T CB 0.453 69.225 68.868 -0.160 0.000 0.929 2 T HN 0.801 nan 8.240 nan 0.000 0.532 3 A N 3.676 126.359 122.820 -0.228 0.000 2.294 3 A HA 0.785 5.103 4.320 -0.002 0.000 0.330 3 A C -1.189 176.235 177.584 -0.265 0.000 1.133 3 A CA -0.688 51.278 52.037 -0.118 0.000 0.836 3 A CB 0.760 19.758 19.000 -0.004 0.000 1.190 3 A HN 0.798 nan 8.150 nan 0.000 0.492 4 Y N -0.293 120.093 120.300 0.144 0.000 2.470 4 Y HA 0.511 5.059 4.550 -0.002 0.000 0.341 4 Y C -0.341 175.641 175.900 0.136 0.000 1.021 4 Y CA -0.412 57.775 58.100 0.145 0.000 1.025 4 Y CB 2.087 40.587 38.460 0.066 0.000 1.266 4 Y HN 0.500 nan 8.280 nan 0.000 0.448 5 I N 5.064 125.831 120.570 0.329 0.000 2.354 5 I HA 0.389 4.558 4.170 -0.002 0.000 0.286 5 I C -0.719 175.478 176.117 0.134 0.000 1.007 5 I CA -0.470 60.969 61.300 0.231 0.000 1.167 5 I CB 0.962 39.142 38.000 0.302 0.000 1.320 5 I HN 0.465 nan 8.210 nan 0.000 0.458 6 I N 7.054 127.669 120.570 0.075 0.000 2.331 6 I HA 0.295 4.464 4.170 -0.002 0.000 0.292 6 I C -0.309 175.742 176.117 -0.111 0.000 0.998 6 I CA -0.636 60.659 61.300 -0.008 0.000 1.267 6 I CB 1.522 39.522 38.000 -0.000 0.000 1.386 6 I HN 0.188 nan 8.210 nan 0.000 0.476 7 V N 5.406 125.195 119.914 -0.209 0.000 2.417 7 V HA 0.565 4.683 4.120 -0.002 0.000 0.291 7 V C 0.522 176.494 176.094 -0.204 0.000 1.024 7 V CA -0.542 61.511 62.300 -0.412 0.000 0.861 7 V CB 1.618 33.019 31.823 -0.705 0.000 0.985 7 V HN 0.888 nan 8.190 nan 0.000 0.436 8 G N 5.859 114.531 108.800 -0.214 0.000 2.368 8 G HA2 0.693 4.652 3.960 -0.002 0.000 0.320 8 G HA3 0.693 4.652 3.960 -0.002 0.000 0.320 8 G C -0.953 173.592 174.900 -0.592 0.000 1.158 8 G CA -0.334 44.645 45.100 -0.202 0.000 0.912 8 G HN 0.619 nan 8.290 nan 0.000 0.456 9 L N 0.496 121.555 121.223 -0.273 0.000 2.393 9 L HA 0.928 5.267 4.340 -0.002 0.000 0.260 9 L C -0.599 176.373 176.870 0.170 0.000 1.002 9 L CA -1.084 53.694 54.840 -0.104 0.000 0.818 9 L CB 1.049 43.112 42.059 0.007 0.000 1.369 9 L HN 0.507 nan 8.230 nan 0.000 0.412 10 T N -0.620 114.082 114.554 0.246 0.000 2.847 10 T HA 0.676 5.024 4.350 -0.002 0.000 0.291 10 T C -2.770 171.993 174.700 0.105 0.000 0.998 10 T CA -1.523 60.676 62.100 0.164 0.000 0.967 10 T CB 1.277 70.219 68.868 0.124 0.000 0.954 10 T HN 0.532 nan 8.240 nan 0.000 0.441 11 P HA 0.317 nan 4.420 nan 0.000 0.267 11 P C 0.259 177.590 177.300 0.052 0.000 1.200 11 P CA -0.320 62.821 63.100 0.070 0.000 0.772 11 P CB 0.964 32.702 31.700 0.063 0.000 0.855 12 K N 0.470 120.897 120.400 0.045 0.000 2.804 12 K HA 0.107 4.425 4.320 -0.002 0.000 0.248 12 K C -0.089 176.528 176.600 0.027 0.000 1.516 12 K CA -0.247 56.058 56.287 0.030 0.000 0.881 12 K CB 0.145 32.659 32.500 0.023 0.000 1.964 12 K HN 0.382 nan 8.250 nan 0.000 0.358 13 D N 1.167 121.582 120.400 0.025 0.000 2.422 13 D HA 0.165 4.804 4.640 -0.002 0.000 0.227 13 D C 0.554 176.874 176.300 0.034 0.000 1.190 13 D CA 0.059 54.074 54.000 0.024 0.000 0.905 13 D CB 1.530 42.340 40.800 0.016 0.000 1.034 13 D HN 0.471 nan 8.370 nan 0.000 0.507 14 A N 4.233 127.073 122.820 0.034 0.000 2.009 14 A HA -0.237 4.082 4.320 -0.002 0.000 0.222 14 A C 1.912 179.522 177.584 0.043 0.000 1.175 14 A CA 1.516 53.577 52.037 0.039 0.000 0.651 14 A CB -0.240 18.779 19.000 0.032 0.000 0.815 14 A HN 0.711 nan 8.150 nan 0.000 0.459 15 E N -0.911 119.311 120.200 0.036 0.000 2.060 15 E HA -0.119 4.230 4.350 -0.002 0.000 0.189 15 E C 2.002 178.630 176.600 0.045 0.000 0.974 15 E CA 0.953 57.375 56.400 0.036 0.000 0.808 15 E CB -0.018 29.697 29.700 0.026 0.000 0.768 15 E HN 0.505 nan 8.360 nan 0.000 0.453 16 K N 0.816 121.242 120.400 0.042 0.000 2.097 16 K HA -0.074 4.244 4.320 -0.002 0.000 0.206 16 K C 2.118 178.773 176.600 0.091 0.000 1.049 16 K CA 0.665 56.981 56.287 0.049 0.000 0.933 16 K CB -0.182 32.332 32.500 0.024 0.000 0.717 16 K HN 0.120 nan 8.250 nan 0.000 0.442 17 L N 0.642 121.921 121.223 0.094 0.000 2.017 17 L HA -0.286 4.052 4.340 -0.002 0.000 0.208 17 L C 2.606 179.575 176.870 0.165 0.000 1.073 17 L CA 1.800 56.730 54.840 0.150 0.000 0.745 17 L CB -0.365 41.764 42.059 0.117 0.000 0.894 17 L HN 0.412 nan 8.230 nan 0.000 0.432 18 Q N -0.542 119.320 119.800 0.104 0.000 2.124 18 Q HA -0.256 4.083 4.340 -0.002 0.000 0.202 18 Q C 2.043 178.090 176.000 0.078 0.000 0.977 18 Q CA 1.645 57.496 55.803 0.079 0.000 0.850 18 Q CB 0.005 28.775 28.738 0.053 0.000 0.901 18 Q HN 0.556 nan 8.270 nan 0.000 0.429 19 Q N -0.700 119.153 119.800 0.088 0.000 2.046 19 Q HA -0.202 4.137 4.340 -0.002 0.000 0.200 19 Q C 1.947 178.012 176.000 0.108 0.000 0.975 19 Q CA 1.586 57.436 55.803 0.078 0.000 0.836 19 Q CB -0.352 28.425 28.738 0.066 0.000 0.896 19 Q HN 0.539 nan 8.270 nan 0.000 0.428 20 Y N 1.124 121.437 120.300 0.021 0.000 2.181 20 Y HA -0.120 4.428 4.550 -0.002 0.000 0.288 20 Y C 2.162 178.104 175.900 0.069 0.000 1.146 20 Y CA 1.696 59.813 58.100 0.028 0.000 1.164 20 Y CB -0.726 37.749 38.460 0.027 0.000 0.982 20 Y HN 0.056 nan 8.280 nan 0.000 0.515 21 G N -0.229 108.555 108.800 -0.027 0.000 2.479 21 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.220 21 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.220 21 G C 1.623 176.463 174.900 -0.100 0.000 1.115 21 G CA 0.846 45.878 45.100 -0.115 0.000 0.757 21 G HN 0.638 nan 8.290 nan 0.000 0.560 22 A N 0.110 122.899 122.820 -0.052 0.000 2.044 22 A HA 0.297 4.616 4.320 -0.002 0.000 0.213 22 A C 2.307 179.873 177.584 -0.029 0.000 1.169 22 A CA 0.678 52.699 52.037 -0.025 0.000 0.724 22 A CB 0.004 19.004 19.000 0.001 0.000 0.840 22 A HN 0.275 nan 8.150 nan 0.000 0.463 23 R N -0.728 119.745 120.500 -0.045 0.000 2.297 23 R HA 0.147 4.485 4.340 -0.002 0.000 0.197 23 R C 1.520 177.816 176.300 -0.006 0.000 0.943 23 R CA 0.519 56.608 56.100 -0.018 0.000 1.038 23 R CB 0.020 30.318 30.300 -0.003 0.000 0.957 23 R HN 0.350 nan 8.270 nan 0.000 0.484 24 V N 0.484 120.353 119.914 -0.074 0.000 2.283 24 V HA -0.195 3.924 4.120 -0.002 0.000 0.243 24 V C 2.372 178.546 176.094 0.133 0.000 1.039 24 V CA 1.974 64.295 62.300 0.036 0.000 1.016 24 V CB -0.716 31.047 31.823 -0.100 0.000 0.650 24 V HN 0.374 nan 8.190 nan 0.000 0.449 25 A N 1.177 124.026 122.820 0.049 0.000 1.884 25 A HA -0.329 3.990 4.320 -0.002 0.000 0.219 25 A C 2.606 180.238 177.584 0.081 0.000 1.197 25 A CA 3.126 55.188 52.037 0.042 0.000 0.637 25 A CB -1.172 17.832 19.000 0.007 0.000 0.827 25 A HN 0.723 nan 8.150 nan 0.000 0.450 26 S N -0.222 115.527 115.700 0.081 0.000 2.383 26 S HA -0.221 4.248 4.470 -0.002 0.000 0.229 26 S C 1.972 176.671 174.600 0.164 0.000 1.030 26 S CA 2.346 60.600 58.200 0.091 0.000 1.002 26 S CB -1.571 61.668 63.200 0.065 0.000 0.829 26 S HN 0.979 nan 8.310 nan 0.000 0.467 27 T N 0.342 115.052 114.554 0.259 0.000 2.962 27 T HA 0.139 4.488 4.350 -0.002 0.000 0.270 27 T C 1.692 176.768 174.700 0.627 0.000 1.088 27 T CA 0.999 63.353 62.100 0.424 0.000 1.127 27 T CB -0.720 68.445 68.868 0.495 0.000 0.883 27 T HN 0.449 nan 8.240 nan 0.000 0.493 28 L N 0.363 121.838 121.223 0.420 0.000 2.478 28 L HA 0.315 4.654 4.340 -0.002 0.000 0.223 28 L C 3.057 180.016 176.870 0.148 0.000 1.140 28 L CA 0.539 55.491 54.840 0.187 0.000 0.842 28 L CB -0.492 41.491 42.059 -0.128 0.000 0.953 28 L HN 0.356 nan 8.230 nan 0.000 0.452 29 A N 0.538 123.438 122.820 0.133 0.000 1.970 29 A HA -0.186 4.133 4.320 -0.002 0.000 0.216 29 A C 2.343 179.933 177.584 0.010 0.000 1.170 29 A CA 1.353 53.419 52.037 0.048 0.000 0.645 29 A CB -0.256 18.761 19.000 0.029 0.000 0.816 29 A HN 0.338 nan 8.150 nan 0.000 0.447 30 K N -1.758 118.625 120.400 -0.028 0.000 2.439 30 K HA -0.088 4.231 4.320 -0.002 0.000 0.197 30 K C -0.024 176.275 176.600 -0.502 0.000 1.041 30 K CA 1.032 57.130 56.287 -0.316 0.000 0.970 30 K CB -0.176 32.026 32.500 -0.497 0.000 0.773 30 K HN 0.527 nan 8.250 nan 0.000 0.479 31 Y N 0.160 120.571 120.300 0.186 0.000 2.716 31 Y HA 0.288 4.836 4.550 -0.002 0.000 0.260 31 Y C 0.009 176.018 175.900 0.182 0.000 1.141 31 Y CA -0.632 57.605 58.100 0.229 0.000 1.168 31 Y CB 0.612 39.301 38.460 0.382 0.000 1.189 31 Y HN -0.069 nan 8.280 nan 0.000 0.549 32 S N 0.589 116.370 115.700 0.135 0.000 3.425 32 S HA -0.216 4.252 4.470 -0.002 0.000 0.377 32 S C 1.024 175.569 174.600 -0.092 0.000 0.989 32 S CA 0.617 58.833 58.200 0.027 0.000 1.183 32 S CB -1.187 62.031 63.200 0.029 0.000 0.908 32 S HN 0.757 nan 8.310 nan 0.000 0.472 33 G N 0.156 108.837 108.800 -0.198 0.000 2.476 33 G HA2 0.533 4.491 3.960 -0.002 0.000 0.269 33 G HA3 0.533 4.491 3.960 -0.002 0.000 0.269 33 G C -0.415 174.145 174.900 -0.567 0.000 1.195 33 G CA -0.398 44.224 45.100 -0.798 0.000 0.843 33 G HN 0.427 nan 8.290 nan 0.000 0.545 34 E N 0.019 119.829 120.200 -0.651 0.000 2.413 34 E HA 0.436 4.785 4.350 -0.002 0.000 0.277 34 E C -1.372 175.022 176.600 -0.343 0.000 0.958 34 E CA -0.747 55.429 56.400 -0.374 0.000 0.779 34 E CB 2.537 32.084 29.700 -0.256 0.000 1.278 34 E HN 0.270 nan 8.360 nan 0.000 0.456 35 V N 4.485 124.273 119.914 -0.210 0.000 2.432 35 V HA 0.143 4.262 4.120 -0.002 0.000 0.275 35 V C 1.081 177.117 176.094 -0.097 0.000 1.043 35 V CA -0.154 62.058 62.300 -0.147 0.000 0.925 35 V CB 1.254 33.018 31.823 -0.098 0.000 0.985 35 V HN 0.776 nan 8.190 nan 0.000 0.466 36 L N 5.090 126.273 121.223 -0.067 0.000 2.253 36 L HA 0.251 4.589 4.340 -0.002 0.000 0.205 36 L C 0.158 177.011 176.870 -0.029 0.000 1.078 36 L CA 1.064 55.887 54.840 -0.029 0.000 0.805 36 L CB 1.131 43.205 42.059 0.024 0.000 0.963 36 L HN 0.642 nan 8.230 nan 0.000 0.459 37 V N -1.995 117.900 119.914 -0.033 0.000 3.167 37 V HA 0.371 4.490 4.120 -0.002 0.000 0.293 37 V C -1.544 174.534 176.094 -0.027 0.000 1.379 37 V CA -1.180 61.102 62.300 -0.030 0.000 1.019 37 V CB 1.773 33.575 31.823 -0.034 0.000 1.115 37 V HN 0.235 nan 8.190 nan 0.000 0.442 38 K N 1.232 121.621 120.400 -0.018 0.000 2.468 38 K HA 0.964 5.282 4.320 -0.002 0.000 0.252 38 K C -0.402 176.197 176.600 -0.002 0.000 0.932 38 K CA -0.589 55.694 56.287 -0.006 0.000 0.794 38 K CB 2.709 35.211 32.500 0.004 0.000 1.241 38 K HN 1.611 nan 8.250 nan 0.000 0.428 39 G N 0.618 109.422 108.800 0.006 0.000 2.655 39 G HA2 0.287 4.246 3.960 -0.002 0.000 0.296 39 G HA3 0.287 4.246 3.960 -0.002 0.000 0.296 39 G C -1.279 173.636 174.900 0.025 0.000 1.485 39 G CA -0.808 44.298 45.100 0.009 0.000 0.869 39 G HN 0.406 nan 8.290 nan 0.000 0.540 40 S N -0.701 115.018 115.700 0.032 0.000 2.572 40 S HA 0.362 4.831 4.470 -0.002 0.000 0.279 40 S C 0.613 175.238 174.600 0.041 0.000 1.341 40 S CA -0.296 57.933 58.200 0.049 0.000 1.043 40 S CB 1.298 64.524 63.200 0.043 0.000 0.887 40 S HN 0.595 nan 8.310 nan 0.000 0.516 41 V N 3.305 123.261 119.914 0.071 0.000 2.465 41 V HA 0.271 4.389 4.120 -0.002 0.000 0.279 41 V C 0.441 176.561 176.094 0.043 0.000 1.045 41 V CA -0.380 61.947 62.300 0.046 0.000 0.938 41 V CB 1.334 33.215 31.823 0.098 0.000 0.986 41 V HN 0.836 nan 8.190 nan 0.000 0.467 42 E N 3.404 123.610 120.200 0.011 0.000 2.231 42 E HA 0.375 4.724 4.350 -0.002 0.000 0.277 42 E C -0.751 175.852 176.600 0.004 0.000 0.999 42 E CA -0.806 55.603 56.400 0.015 0.000 0.827 42 E CB 1.370 31.074 29.700 0.007 0.000 1.101 42 E HN 0.623 nan 8.360 nan 0.000 0.393 43 Q N 4.028 123.842 119.800 0.023 0.000 2.360 43 Q HA 0.207 4.545 4.340 -0.002 0.000 0.254 43 Q C 0.058 176.070 176.000 0.020 0.000 0.975 43 Q CA 0.059 55.874 55.803 0.021 0.000 0.912 43 Q CB 1.031 29.800 28.738 0.050 0.000 1.212 43 Q HN 0.738 nan 8.270 nan 0.000 0.452 44 L N 2.437 123.670 121.223 0.017 0.000 2.270 44 L HA 0.179 4.518 4.340 -0.002 0.000 0.210 44 L C 0.716 177.658 176.870 0.119 0.000 1.104 44 L CA 0.412 55.278 54.840 0.045 0.000 0.804 44 L CB 0.120 42.194 42.059 0.026 0.000 0.937 44 L HN 0.680 nan 8.230 nan 0.000 0.450 45 H N -1.166 117.900 119.070 -0.006 0.000 3.060 45 H HA 0.363 4.918 4.556 -0.002 0.000 0.330 45 H C -0.342 174.997 175.328 0.017 0.000 1.305 45 H CA 0.244 56.294 56.048 0.004 0.000 1.209 45 H CB 1.504 31.265 29.762 -0.002 0.000 1.913 45 H HN 0.128 nan 8.280 nan 0.000 0.534 46 G N 2.531 110.764 108.800 -0.945 0.000 2.741 46 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.222 46 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.222 46 G C -1.269 173.514 174.900 -0.195 0.000 1.364 46 G CA -0.148 44.589 45.100 -0.605 0.000 0.866 46 G HN 0.679 nan 8.290 nan 0.000 0.555 47 K N -0.876 119.476 120.400 -0.079 0.000 2.221 47 K HA 0.678 4.997 4.320 -0.002 0.000 0.258 47 K C -1.229 175.454 176.600 0.138 0.000 0.944 47 K CA -0.571 55.723 56.287 0.012 0.000 0.823 47 K CB 1.949 34.440 32.500 -0.014 0.000 1.113 47 K HN 0.604 nan 8.250 nan 0.000 0.431 48 F N 2.180 122.111 119.950 -0.031 0.000 2.653 48 F HA 0.204 4.730 4.527 -0.002 0.000 0.327 48 F C -0.332 175.461 175.800 -0.012 0.000 1.195 48 F CA -0.685 57.316 58.000 0.002 0.000 0.993 48 F CB 1.382 40.395 39.000 0.020 0.000 1.259 48 F HN 0.525 nan 8.300 nan 0.000 0.478 49 E N 3.261 123.104 120.200 -0.595 0.000 2.502 49 E HA 0.101 4.450 4.350 -0.002 0.000 0.194 49 E C -0.095 176.025 176.600 -0.800 0.000 1.062 49 E CA 0.510 56.567 56.400 -0.572 0.000 0.867 49 E CB -0.256 29.142 29.700 -0.503 0.000 0.888 49 E HN 0.464 nan 8.360 nan 0.000 0.510 50 H N -0.408 118.142 119.070 -0.866 0.000 2.771 50 H HA 0.400 4.955 4.556 -0.003 0.000 0.344 50 H C 0.380 175.659 175.328 -0.082 0.000 1.260 50 H CA -0.725 55.050 56.048 -0.455 0.000 1.276 50 H CB 1.476 30.967 29.762 -0.452 0.000 1.881 50 H HN -0.124 nan 8.280 nan 0.000 0.615 51 K N -0.218 120.306 120.400 0.207 0.000 2.367 51 K HA 0.402 4.721 4.320 -0.002 0.000 0.195 51 K C 0.061 176.796 176.600 0.225 0.000 1.060 51 K CA 0.127 56.530 56.287 0.194 0.000 1.022 51 K CB 1.264 33.831 32.500 0.111 0.000 0.894 51 K HN 0.485 nan 8.250 nan 0.000 0.540 52 A N 0.607 123.578 122.820 0.252 0.000 2.594 52 A HA 0.556 4.875 4.320 -0.002 0.000 0.291 52 A C -1.556 176.132 177.584 0.173 0.000 1.105 52 A CA -0.793 51.348 52.037 0.172 0.000 0.694 52 A CB 1.523 20.586 19.000 0.104 0.000 1.291 52 A HN -0.083 nan 8.150 nan 0.000 0.410 53 Q N -0.033 119.813 119.800 0.077 0.000 2.397 53 Q HA 0.646 4.985 4.340 -0.002 0.000 0.275 53 Q C -1.532 174.459 176.000 -0.014 0.000 1.090 53 Q CA -0.708 55.108 55.803 0.023 0.000 0.809 53 Q CB 2.538 31.250 28.738 -0.044 0.000 1.362 53 Q HN 0.541 nan 8.270 nan 0.000 0.431 54 V N 2.586 122.473 119.914 -0.045 0.000 2.789 54 V HA 0.563 4.682 4.120 -0.002 0.000 0.311 54 V C -0.566 175.494 176.094 -0.057 0.000 1.073 54 V CA -0.660 61.613 62.300 -0.044 0.000 0.921 54 V CB 2.280 34.082 31.823 -0.034 0.000 1.009 54 V HN 0.616 nan 8.190 nan 0.000 0.426 55 I N 5.064 125.612 120.570 -0.038 0.000 2.389 55 I HA 0.461 4.629 4.170 -0.002 0.000 0.288 55 I C -0.993 175.122 176.117 -0.002 0.000 0.999 55 I CA -0.517 60.778 61.300 -0.008 0.000 1.129 55 I CB 1.678 39.672 38.000 -0.010 0.000 1.288 55 I HN 0.338 nan 8.210 nan 0.000 0.444 56 L N 6.217 127.450 121.223 0.017 0.000 2.309 56 L HA 0.443 4.781 4.340 -0.002 0.000 0.282 56 L C 0.126 176.971 176.870 -0.041 0.000 1.036 56 L CA -0.157 54.621 54.840 -0.103 0.000 0.806 56 L CB 1.260 43.213 42.059 -0.177 0.000 1.220 56 L HN 0.582 nan 8.230 nan 0.000 0.429 57 E N 2.705 122.722 120.200 -0.305 0.000 2.187 57 E HA 0.558 4.907 4.350 -0.002 0.000 0.268 57 E C -1.611 174.610 176.600 -0.631 0.000 0.896 57 E CA -0.486 55.685 56.400 -0.381 0.000 0.766 57 E CB 1.060 30.627 29.700 -0.221 0.000 1.142 57 E HN 0.359 nan 8.360 nan 0.000 0.408 58 F N 3.371 123.116 119.950 -0.341 0.000 2.593 58 F HA 0.394 4.919 4.527 -0.003 0.000 0.320 58 F C -1.646 174.039 175.800 -0.192 0.000 1.060 58 F CA -2.188 55.684 58.000 -0.212 0.000 0.940 58 F CB 1.953 40.864 39.000 -0.148 0.000 1.268 58 F HN 0.414 nan 8.300 nan 0.000 0.475 59 P HA 0.019 nan 4.420 nan 0.000 0.229 59 P C -0.398 176.922 177.300 0.035 0.000 1.160 59 P CA 0.750 63.866 63.100 0.026 0.000 0.777 59 P CB 0.312 32.038 31.700 0.042 0.000 0.814 60 S N -2.532 113.212 115.700 0.073 0.000 2.567 60 S HA 0.366 4.835 4.470 -0.002 0.000 0.270 60 S C 0.783 175.401 174.600 0.031 0.000 1.152 60 S CA -0.910 57.316 58.200 0.043 0.000 0.835 60 S CB 1.492 64.722 63.200 0.049 0.000 1.115 60 S HN -0.091 nan 8.310 nan 0.000 0.459 61 R N 0.905 121.414 120.500 0.014 0.000 2.103 61 R HA -0.157 4.182 4.340 -0.002 0.000 0.242 61 R C 1.453 177.759 176.300 0.010 0.000 1.142 61 R CA 2.504 58.606 56.100 0.003 0.000 0.960 61 R CB -0.580 29.725 30.300 0.007 0.000 0.858 61 R HN 0.837 nan 8.270 nan 0.000 0.439 62 E N 0.640 120.857 120.200 0.028 0.000 2.058 62 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 62 E C 1.798 178.447 176.600 0.081 0.000 0.997 62 E CA 1.719 58.157 56.400 0.064 0.000 0.801 62 E CB -0.170 29.566 29.700 0.061 0.000 0.746 62 E HN 0.422 nan 8.360 nan 0.000 0.450 63 D N 0.509 120.957 120.400 0.080 0.000 2.104 63 D HA -0.192 4.447 4.640 -0.002 0.000 0.194 63 D C 1.972 178.150 176.300 -0.203 0.000 0.994 63 D CA 1.528 55.604 54.000 0.128 0.000 0.830 63 D CB -0.314 40.649 40.800 0.271 0.000 0.959 63 D HN 0.212 nan 8.370 nan 0.000 0.452 64 A N 0.752 123.241 122.820 -0.552 0.000 1.851 64 A HA -0.256 4.063 4.320 -0.002 0.000 0.216 64 A C 2.243 179.558 177.584 -0.449 0.000 1.195 64 A CA 1.708 52.976 52.037 -1.282 0.000 0.622 64 A CB -1.395 17.060 19.000 -0.908 0.000 0.831 64 A HN 0.352 nan 8.150 nan 0.000 0.444 65 Y N 1.227 121.382 120.300 -0.242 0.000 2.207 65 Y HA -0.263 4.286 4.550 -0.002 0.000 0.287 65 Y C 2.248 178.158 175.900 0.017 0.000 1.156 65 Y CA 2.284 60.355 58.100 -0.049 0.000 1.182 65 Y CB -0.174 38.287 38.460 0.002 0.000 0.979 65 Y HN 0.345 nan 8.280 nan 0.000 0.521 66 N N -0.570 118.140 118.700 0.017 0.000 2.171 66 N HA -0.187 4.551 4.740 -0.002 0.000 0.184 66 N C 1.494 176.676 175.510 -0.547 0.000 1.021 66 N CA 1.365 54.341 53.050 -0.123 0.000 0.854 66 N CB -1.124 37.352 38.487 -0.019 0.000 0.994 66 N HN 0.657 nan 8.380 nan 0.000 0.426 67 W N 1.428 122.123 121.300 -1.009 0.000 2.315 67 W HA -0.281 4.379 4.660 -0.001 0.000 0.323 67 W C 2.219 178.434 176.519 -0.506 0.000 1.233 67 W CA 1.538 58.294 57.345 -0.981 0.000 1.267 67 W CB -1.057 28.134 29.460 -0.449 0.000 1.160 67 W HN 0.140 nan 8.180 nan 0.000 0.474 68 Y N 0.199 120.066 120.300 -0.722 0.000 2.256 68 Y HA -0.273 4.276 4.550 -0.002 0.000 0.288 68 Y C 1.711 177.092 175.900 -0.865 0.000 1.155 68 Y CA 2.586 60.025 58.100 -1.103 0.000 1.203 68 Y CB -0.605 37.389 38.460 -0.776 0.000 0.980 68 Y HN 0.132 nan 8.280 nan 0.000 0.530 69 H N -1.150 117.687 119.070 -0.388 0.000 2.542 69 H HA 0.217 4.771 4.556 -0.002 0.000 0.283 69 H C 0.677 175.874 175.328 -0.219 0.000 1.059 69 H CA 0.164 56.045 56.048 -0.278 0.000 1.162 69 H CB 0.030 29.633 29.762 -0.265 0.000 1.539 69 H HN 0.098 nan 8.280 nan 0.000 0.543 70 S N -0.183 115.399 115.700 -0.196 0.000 2.572 70 S HA -0.019 4.449 4.470 -0.002 0.000 0.279 70 S C 1.366 175.941 174.600 -0.042 0.000 1.341 70 S CA -0.564 57.611 58.200 -0.041 0.000 1.043 70 S CB 1.643 64.887 63.200 0.073 0.000 0.887 70 S HN 0.455 nan 8.310 nan 0.000 0.516 71 E N 1.556 121.766 120.200 0.017 0.000 2.065 71 E HA -0.253 4.096 4.350 -0.002 0.000 0.201 71 E C 1.788 178.369 176.600 -0.031 0.000 1.016 71 E CA 2.131 58.526 56.400 -0.009 0.000 0.818 71 E CB -0.196 29.516 29.700 0.019 0.000 0.749 71 E HN 0.848 nan 8.360 nan 0.000 0.453 72 E N -0.045 120.167 120.200 0.020 0.000 2.035 72 E HA -0.248 4.100 4.350 -0.002 0.000 0.204 72 E C 1.813 178.388 176.600 -0.042 0.000 1.025 72 E CA 1.737 58.151 56.400 0.024 0.000 0.835 72 E CB -0.543 29.222 29.700 0.108 0.000 0.764 72 E HN 0.341 nan 8.360 nan 0.000 0.457 73 Y N 1.495 121.656 120.300 -0.232 0.000 2.165 73 Y HA -0.246 4.304 4.550 -0.001 0.000 0.286 73 Y C 2.137 177.807 175.900 -0.384 0.000 1.155 73 Y CA 1.668 59.530 58.100 -0.397 0.000 1.164 73 Y CB -0.041 37.865 38.460 -0.922 0.000 0.978 73 Y HN 0.035 nan 8.280 nan 0.000 0.513 74 Q N -0.273 119.293 119.800 -0.389 0.000 2.234 74 Q HA -0.185 4.154 4.340 -0.002 0.000 0.206 74 Q C 2.416 178.210 176.000 -0.343 0.000 0.980 74 Q CA 1.283 56.842 55.803 -0.407 0.000 0.869 74 Q CB -0.501 28.093 28.738 -0.241 0.000 0.912 74 Q HN 0.640 nan 8.270 nan 0.000 0.436 75 A N 0.538 123.204 122.820 -0.257 0.000 2.014 75 A HA -0.047 4.272 4.320 -0.002 0.000 0.218 75 A C 2.018 179.481 177.584 -0.203 0.000 1.163 75 A CA 0.536 52.463 52.037 -0.183 0.000 0.652 75 A CB -0.369 18.564 19.000 -0.111 0.000 0.808 75 A HN 0.293 nan 8.150 nan 0.000 0.449 76 L N -0.532 120.519 121.223 -0.286 0.000 2.551 76 L HA -0.016 4.322 4.340 -0.002 0.000 0.228 76 L C 2.023 178.718 176.870 -0.292 0.000 1.153 76 L CA 0.318 55.035 54.840 -0.204 0.000 0.851 76 L CB -0.445 41.526 42.059 -0.147 0.000 0.959 76 L HN 0.390 nan 8.230 nan 0.000 0.451 77 I N -0.328 119.983 120.570 -0.431 0.000 2.233 77 I HA -0.254 3.914 4.170 -0.002 0.000 0.243 77 I C 2.741 178.687 176.117 -0.284 0.000 1.093 77 I CA 1.259 62.294 61.300 -0.441 0.000 1.380 77 I CB -0.235 37.492 38.000 -0.455 0.000 1.067 77 I HN 0.335 nan 8.210 nan 0.000 0.413 78 S N 0.076 115.653 115.700 -0.206 0.000 2.390 78 S HA -0.377 4.092 4.470 -0.002 0.000 0.234 78 S C 2.109 176.633 174.600 -0.127 0.000 1.063 78 S CA 2.477 60.594 58.200 -0.139 0.000 1.108 78 S CB -1.465 61.671 63.200 -0.106 0.000 0.975 78 S HN 0.577 nan 8.310 nan 0.000 0.442 79 T N 0.937 115.420 114.554 -0.118 0.000 2.985 79 T HA 0.006 4.355 4.350 -0.002 0.000 0.266 79 T C 1.949 176.568 174.700 -0.135 0.000 1.076 79 T CA 1.066 63.119 62.100 -0.079 0.000 1.135 79 T CB -0.456 68.403 68.868 -0.016 0.000 0.890 79 T HN 0.519 nan 8.240 nan 0.000 0.480 80 R N 0.400 120.723 120.500 -0.295 0.000 2.083 80 R HA -0.124 4.215 4.340 -0.002 0.000 0.237 80 R C 1.822 177.929 176.300 -0.321 0.000 1.137 80 R CA 2.223 57.965 56.100 -0.596 0.000 0.951 80 R CB -0.491 29.184 30.300 -1.042 0.000 0.851 80 R HN 0.375 nan 8.270 nan 0.000 0.434 81 D N 0.627 120.891 120.400 -0.226 0.000 2.149 81 D HA -0.155 4.484 4.640 -0.002 0.000 0.198 81 D C 1.964 178.219 176.300 -0.075 0.000 0.990 81 D CA 1.043 54.968 54.000 -0.125 0.000 0.839 81 D CB -0.147 40.592 40.800 -0.103 0.000 0.948 81 D HN 0.298 nan 8.370 nan 0.000 0.460 82 L N 0.327 121.506 121.223 -0.073 0.000 2.093 82 L HA 0.048 4.386 4.340 -0.002 0.000 0.208 82 L C 1.745 178.600 176.870 -0.024 0.000 1.085 82 L CA 0.639 55.456 54.840 -0.039 0.000 0.755 82 L CB -0.908 41.132 42.059 -0.032 0.000 0.904 82 L HN 0.006 nan 8.230 nan 0.000 0.435 86 S N 1.074 116.878 115.700 0.173 0.000 2.685 86 S HA 0.850 5.318 4.470 -0.002 0.000 0.282 86 S C -1.455 173.204 174.600 0.099 0.000 1.159 86 S CA -0.878 57.358 58.200 0.061 0.000 0.833 86 S CB 2.683 66.022 63.200 0.232 0.000 1.151 86 S HN 0.441 nan 8.310 nan 0.000 0.485 87 Q N 0.308 120.097 119.800 -0.018 0.000 2.305 87 Q HA 0.602 4.940 4.340 -0.002 0.000 0.271 87 Q C -2.053 174.047 176.000 0.167 0.000 1.046 87 Q CA -0.736 55.149 55.803 0.136 0.000 0.798 87 Q CB 1.321 30.105 28.738 0.077 0.000 1.286 87 Q HN 0.669 nan 8.270 nan 0.000 0.435 88 F N 1.777 121.742 119.950 0.025 0.000 2.444 88 F HA 0.388 4.914 4.527 -0.002 0.000 0.342 88 F C -0.320 175.479 175.800 -0.002 0.000 1.121 88 F CA -0.753 57.268 58.000 0.035 0.000 0.997 88 F CB 2.383 41.408 39.000 0.043 0.000 1.130 88 F HN 0.528 nan 8.300 nan 0.000 0.454 89 Q N 3.456 123.336 119.800 0.134 0.000 2.331 89 Q HA 0.468 4.806 4.340 -0.002 0.000 0.267 89 Q C -1.226 174.835 176.000 0.101 0.000 1.006 89 Q CA -0.754 55.106 55.803 0.096 0.000 0.818 89 Q CB 2.412 31.195 28.738 0.075 0.000 1.276 89 Q HN 0.497 nan 8.270 nan 0.000 0.450 90 L N 3.307 124.580 121.223 0.084 0.000 2.326 90 L HA 0.614 4.952 4.340 -0.002 0.000 0.278 90 L C -1.325 175.602 176.870 0.096 0.000 1.092 90 L CA -0.104 54.792 54.840 0.092 0.000 0.810 90 L CB 0.561 42.668 42.059 0.081 0.000 1.153 90 L HN 0.644 nan 8.230 nan 0.000 0.439 91 I N 3.465 124.109 120.570 0.123 0.000 2.865 91 I HA 0.870 5.039 4.170 -0.002 0.000 0.302 91 I C 0.289 176.492 176.117 0.144 0.000 1.140 91 I CA 0.366 61.743 61.300 0.128 0.000 1.021 91 I CB 1.947 40.032 38.000 0.142 0.000 1.233 91 I HN 0.861 nan 8.210 nan 0.000 0.427 92 G N 0.000 108.871 108.800 0.118 0.000 5.446 92 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 92 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 92 G CA 0.000 45.164 45.100 0.107 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925