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 3bp9_1_E DATA FIRST_RESID 1 DATA SEQUENCE PLRLGGNGQL QYWPFSSSDL YNWKNNNPSF SEDPGKLTAL IESVLTTHQP DATA SEQUENCE TWDDCQQLLG TLLTGEEKQR VLLEARKAVR GNDGRPTQLP NEVDAAFPLE DATA SEQUENCE RPDWDYTTTE GRNHLVLYRQ LLLAGLQNAG RS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.092 177.300 -0.346 0.000 1.155 1 P CA 0.000 62.856 63.100 -0.407 0.000 0.800 1 P CB 0.000 31.524 31.700 -0.293 0.000 0.726 2 L N 1.309 122.398 121.223 -0.223 0.000 2.386 2 L HA 0.861 5.201 4.340 0.001 0.000 0.271 2 L C 0.178 176.909 176.870 -0.233 0.000 0.993 2 L CA -0.615 54.075 54.840 -0.251 0.000 0.819 2 L CB 2.393 44.329 42.059 -0.205 0.000 1.294 2 L HN 0.582 nan 8.230 nan 0.000 0.414 3 R N 1.796 122.125 120.500 -0.285 0.000 2.747 3 R HA 0.651 4.992 4.340 0.001 0.000 0.272 3 R C -2.144 174.017 176.300 -0.232 0.000 1.032 3 R CA -1.048 54.904 56.100 -0.246 0.000 0.896 3 R CB 1.063 31.188 30.300 -0.292 0.000 1.253 3 R HN 0.230 nan 8.270 nan 0.000 0.461 4 L N 1.373 122.492 121.223 -0.174 0.000 2.276 4 L HA 0.511 4.851 4.340 0.001 0.000 0.286 4 L C 1.015 177.786 176.870 -0.165 0.000 1.061 4 L CA 0.226 54.984 54.840 -0.136 0.000 0.807 4 L CB 1.150 43.158 42.059 -0.084 0.000 1.177 4 L HN 0.850 nan 8.230 nan 0.000 0.429 5 G N 1.296 110.003 108.800 -0.154 0.000 2.606 5 G HA2 0.364 4.325 3.960 0.001 0.000 0.252 5 G HA3 0.364 4.325 3.960 0.001 0.000 0.252 5 G C 0.969 175.830 174.900 -0.065 0.000 1.206 5 G CA -0.102 44.922 45.100 -0.127 0.000 0.861 5 G HN 0.862 nan 8.290 nan 0.000 0.561 6 G N -1.085 107.693 108.800 -0.037 0.000 2.535 6 G HA2 -0.085 3.876 3.960 0.001 0.000 0.218 6 G HA3 -0.085 3.876 3.960 0.001 0.000 0.218 6 G C 1.474 176.370 174.900 -0.007 0.000 1.122 6 G CA 1.385 46.475 45.100 -0.017 0.000 0.769 6 G HN 0.916 nan 8.290 nan 0.000 0.549 7 N N 0.375 119.072 118.700 -0.004 0.000 2.396 7 N HA 0.315 5.055 4.740 0.001 0.000 0.180 7 N C 1.684 177.191 175.510 -0.005 0.000 1.028 7 N CA 1.172 54.223 53.050 0.001 0.000 0.893 7 N CB -0.362 38.132 38.487 0.011 0.000 0.967 7 N HN 1.286 nan 8.380 nan 0.000 0.440 8 G N 0.151 108.941 108.800 -0.017 0.000 2.545 8 G HA2 0.019 3.980 3.960 0.001 0.000 0.279 8 G HA3 0.019 3.980 3.960 0.001 0.000 0.279 8 G C -0.536 174.357 174.900 -0.012 0.000 1.131 8 G CA 0.311 45.400 45.100 -0.019 0.000 1.100 8 G HN 1.346 nan 8.290 nan 0.000 0.525 9 Q N -0.615 119.175 119.800 -0.017 0.000 2.545 9 Q HA 0.440 4.781 4.340 0.001 0.000 0.273 9 Q C -1.347 174.650 176.000 -0.005 0.000 0.975 9 Q CA -1.264 54.540 55.803 0.000 0.000 0.876 9 Q CB 1.151 29.901 28.738 0.019 0.000 1.472 9 Q HN 0.866 nan 8.270 nan 0.000 0.389 10 L N 3.114 124.351 121.223 0.023 0.000 2.536 10 L HA 0.144 4.484 4.340 0.001 0.000 0.282 10 L C 0.159 177.032 176.870 0.006 0.000 1.147 10 L CA 0.556 55.397 54.840 0.001 0.000 0.936 10 L CB 0.167 42.251 42.059 0.042 0.000 1.279 10 L HN 0.641 nan 8.230 nan 0.000 0.461 11 Q N 3.291 123.025 119.800 -0.111 0.000 2.214 11 Q HA 0.322 4.663 4.340 0.001 0.000 0.251 11 Q C -1.322 174.515 176.000 -0.273 0.000 0.936 11 Q CA -0.785 54.942 55.803 -0.127 0.000 0.894 11 Q CB 1.519 30.155 28.738 -0.170 0.000 1.252 11 Q HN 0.524 nan 8.270 nan 0.000 0.448 12 Y N 1.614 121.762 120.300 -0.252 0.000 2.360 12 Y HA 0.547 5.097 4.550 -0.000 0.000 0.337 12 Y C -1.694 174.260 175.900 0.091 0.000 1.039 12 Y CA -0.601 57.367 58.100 -0.219 0.000 1.109 12 Y CB 1.284 39.650 38.460 -0.157 0.000 1.201 12 Y HN 0.672 nan 8.280 nan 0.000 0.458 13 W N 6.431 127.178 121.300 -0.922 0.000 3.138 13 W HA 0.404 5.066 4.660 0.002 0.000 0.331 13 W C -2.807 173.127 176.519 -0.975 0.000 1.166 13 W CA -2.806 54.139 57.345 -0.666 0.000 1.212 13 W CB 1.336 30.602 29.460 -0.323 0.000 1.399 13 W HN 0.413 nan 8.180 nan 0.000 0.514 14 P HA 0.197 nan 4.420 nan 0.000 0.277 14 P C -0.212 177.032 177.300 -0.093 0.000 1.240 14 P CA -0.201 62.782 63.100 -0.195 0.000 0.798 14 P CB 0.669 32.405 31.700 0.059 0.000 0.979 15 F N 0.381 120.315 119.950 -0.027 0.000 2.635 15 F HA -0.040 4.487 4.527 -0.000 0.000 0.379 15 F C 1.676 177.431 175.800 -0.076 0.000 1.094 15 F CA 0.360 58.337 58.000 -0.038 0.000 1.300 15 F CB 0.191 39.162 39.000 -0.048 0.000 1.035 15 F HN 0.247 nan 8.300 nan 0.000 0.581 16 S N 1.738 117.506 115.700 0.115 0.000 2.565 16 S HA 0.136 4.607 4.470 0.001 0.000 0.274 16 S C 1.073 175.612 174.600 -0.101 0.000 1.309 16 S CA -0.350 57.846 58.200 -0.007 0.000 1.043 16 S CB 1.528 64.709 63.200 -0.032 0.000 0.939 16 S HN 0.751 nan 8.310 nan 0.000 0.504 17 S N 3.392 119.041 115.700 -0.084 0.000 2.402 17 S HA -0.113 4.358 4.470 0.001 0.000 0.229 17 S C 1.883 176.382 174.600 -0.168 0.000 1.021 17 S CA 1.203 59.312 58.200 -0.151 0.000 0.974 17 S CB -1.137 62.093 63.200 0.050 0.000 0.800 17 S HN 0.708 nan 8.310 nan 0.000 0.484 18 S N 2.440 118.082 115.700 -0.097 0.000 2.365 18 S HA -0.166 4.305 4.470 0.001 0.000 0.225 18 S C 1.616 176.021 174.600 -0.325 0.000 1.039 18 S CA 1.704 59.830 58.200 -0.122 0.000 1.033 18 S CB -0.714 62.429 63.200 -0.095 0.000 0.887 18 S HN 0.610 nan 8.310 nan 0.000 0.447 19 D N 1.223 121.312 120.400 -0.518 0.000 2.097 19 D HA -0.037 4.604 4.640 0.001 0.000 0.195 19 D C 2.019 177.491 176.300 -1.381 0.000 0.989 19 D CA 0.747 54.084 54.000 -1.105 0.000 0.827 19 D CB -0.454 39.566 40.800 -1.300 0.000 0.966 19 D HN 0.293 nan 8.370 nan 0.000 0.456 20 L N -0.145 120.508 121.223 -0.950 0.000 1.970 20 L HA -0.230 4.111 4.340 0.001 0.000 0.212 20 L C 2.612 179.212 176.870 -0.450 0.000 1.071 20 L CA 1.385 55.820 54.840 -0.675 0.000 0.751 20 L CB -0.609 41.026 42.059 -0.707 0.000 0.889 20 L HN 0.124 nan 8.230 nan 0.000 0.432 21 Y N -0.387 119.789 120.300 -0.208 0.000 2.293 21 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 21 Y C 2.545 178.380 175.900 -0.108 0.000 1.137 21 Y CA 0.716 58.745 58.100 -0.118 0.000 1.202 21 Y CB -0.286 38.117 38.460 -0.095 0.000 0.990 21 Y HN 0.298 nan 8.280 nan 0.000 0.537 22 N N -0.728 117.924 118.700 -0.081 0.000 2.142 22 N HA -0.178 4.562 4.740 0.001 0.000 0.186 22 N C 1.416 176.951 175.510 0.042 0.000 1.023 22 N CA 1.231 54.242 53.050 -0.066 0.000 0.852 22 N CB -0.607 37.787 38.487 -0.155 0.000 0.998 22 N HN 0.382 nan 8.380 nan 0.000 0.424 23 W N 2.073 123.353 121.300 -0.034 0.000 2.374 23 W HA 0.010 4.671 4.660 0.002 0.000 0.288 23 W C 2.156 178.660 176.519 -0.024 0.000 1.218 23 W CA 0.451 57.768 57.345 -0.047 0.000 1.245 23 W CB -0.743 28.651 29.460 -0.110 0.000 1.126 23 W HN 0.125 nan 8.180 nan 0.000 0.545 24 K N 0.700 121.213 120.400 0.188 0.000 2.007 24 K HA -0.123 4.198 4.320 0.001 0.000 0.206 24 K C 1.375 178.045 176.600 0.116 0.000 1.047 24 K CA 1.133 57.503 56.287 0.139 0.000 0.937 24 K CB -0.534 32.053 32.500 0.145 0.000 0.718 24 K HN 0.047 nan 8.250 nan 0.000 0.438 25 N N 1.401 120.166 118.700 0.108 0.000 2.459 25 N HA -0.072 4.669 4.740 0.001 0.000 0.181 25 N C 0.779 176.331 175.510 0.070 0.000 1.046 25 N CA 0.599 53.695 53.050 0.076 0.000 0.904 25 N CB -0.095 38.428 38.487 0.060 0.000 0.964 25 N HN 0.277 nan 8.380 nan 0.000 0.444 26 N N 0.548 119.302 118.700 0.090 0.000 2.235 26 N HA 0.107 4.847 4.740 0.001 0.000 0.209 26 N C -0.566 174.989 175.510 0.075 0.000 1.122 26 N CA 0.070 53.169 53.050 0.081 0.000 0.845 26 N CB 0.601 39.147 38.487 0.098 0.000 1.004 26 N HN 0.218 nan 8.380 nan 0.000 0.499 27 N N 0.841 119.586 118.700 0.075 0.000 2.455 27 N HA 0.399 5.140 4.740 0.001 0.000 0.278 27 N C -2.663 172.876 175.510 0.049 0.000 1.291 27 N CA -0.886 52.198 53.050 0.057 0.000 0.780 27 N CB 2.696 41.220 38.487 0.062 0.000 1.520 27 N HN -0.072 nan 8.380 nan 0.000 0.486 28 P HA 0.119 nan 4.420 nan 0.000 0.277 28 P C -0.045 177.283 177.300 0.045 0.000 1.271 28 P CA -0.236 62.882 63.100 0.029 0.000 0.795 28 P CB 0.383 32.088 31.700 0.007 0.000 1.101 29 S N -0.419 115.310 115.700 0.049 0.000 2.596 29 S HA 0.022 4.493 4.470 0.001 0.000 0.260 29 S C 1.067 175.726 174.600 0.098 0.000 1.336 29 S CA -0.374 57.876 58.200 0.083 0.000 0.993 29 S CB -0.263 62.982 63.200 0.075 0.000 0.923 29 S HN 0.416 nan 8.310 nan 0.000 0.567 30 F N 1.458 121.408 119.950 -0.001 0.000 2.171 30 F HA -0.040 4.488 4.527 0.001 0.000 0.300 30 F C 2.524 178.321 175.800 -0.006 0.000 1.090 30 F CA 1.904 59.900 58.000 -0.007 0.000 1.293 30 F CB -0.733 38.262 39.000 -0.009 0.000 1.013 30 F HN 0.609 nan 8.300 nan 0.000 0.486 31 S N -0.154 115.590 115.700 0.073 0.000 2.402 31 S HA -0.158 4.313 4.470 0.001 0.000 0.229 31 S C 1.785 176.345 174.600 -0.066 0.000 1.021 31 S CA 1.346 59.542 58.200 -0.006 0.000 0.974 31 S CB -0.319 62.917 63.200 0.061 0.000 0.800 31 S HN 0.502 nan 8.310 nan 0.000 0.484 32 E N 0.182 120.355 120.200 -0.044 0.000 2.216 32 E HA -0.015 4.336 4.350 0.001 0.000 0.192 32 E C 0.024 176.576 176.600 -0.080 0.000 0.988 32 E CA 0.639 57.011 56.400 -0.047 0.000 0.834 32 E CB 0.268 29.957 29.700 -0.019 0.000 0.772 32 E HN 0.153 nan 8.360 nan 0.000 0.479 33 D N -1.211 119.114 120.400 -0.124 0.000 3.117 33 D HA 0.033 4.673 4.640 0.001 0.000 0.241 33 D C -2.261 173.907 176.300 -0.220 0.000 1.385 33 D CA -1.097 52.822 54.000 -0.136 0.000 0.855 33 D CB 0.696 41.451 40.800 -0.075 0.000 1.498 33 D HN -0.154 nan 8.370 nan 0.000 0.584 34 P HA -0.019 nan 4.420 nan 0.000 0.225 34 P C 1.384 178.486 177.300 -0.331 0.000 1.148 34 P CA 0.667 63.336 63.100 -0.718 0.000 0.779 34 P CB 0.355 31.463 31.700 -0.986 0.000 0.780 35 G N 1.005 109.691 108.800 -0.190 0.000 2.404 35 G HA2 -0.186 3.775 3.960 0.001 0.000 0.215 35 G HA3 -0.186 3.775 3.960 0.001 0.000 0.215 35 G C 1.625 176.492 174.900 -0.056 0.000 1.174 35 G CA 0.503 45.546 45.100 -0.095 0.000 0.780 35 G HN 0.166 nan 8.290 nan 0.000 0.537 36 K N 0.412 120.779 120.400 -0.055 0.000 1.991 36 K HA 0.009 4.330 4.320 0.001 0.000 0.212 36 K C 2.502 179.094 176.600 -0.014 0.000 1.049 36 K CA 0.754 57.024 56.287 -0.029 0.000 0.932 36 K CB -0.935 31.553 32.500 -0.020 0.000 0.717 36 K HN 0.298 nan 8.250 nan 0.000 0.441 37 L N 1.135 122.367 121.223 0.015 0.000 2.083 37 L HA -0.153 4.188 4.340 0.001 0.000 0.209 37 L C 2.456 179.370 176.870 0.073 0.000 1.083 37 L CA 1.232 56.111 54.840 0.065 0.000 0.752 37 L CB -0.624 41.544 42.059 0.182 0.000 0.899 37 L HN 0.265 nan 8.230 nan 0.000 0.433 38 T N -0.243 114.375 114.554 0.106 0.000 2.746 38 T HA -0.160 4.190 4.350 0.001 0.000 0.267 38 T C 1.957 176.665 174.700 0.014 0.000 1.039 38 T CA 1.268 63.425 62.100 0.095 0.000 1.142 38 T CB -0.162 68.770 68.868 0.106 0.000 0.866 38 T HN 0.457 nan 8.240 nan 0.000 0.444 39 A N 1.021 123.835 122.820 -0.010 0.000 1.902 39 A HA 0.032 4.352 4.320 0.001 0.000 0.217 39 A C 2.276 179.820 177.584 -0.067 0.000 1.181 39 A CA 1.210 53.229 52.037 -0.031 0.000 0.623 39 A CB -0.866 18.117 19.000 -0.029 0.000 0.818 39 A HN 0.460 nan 8.150 nan 0.000 0.443 40 L N -0.325 120.840 121.223 -0.097 0.000 2.017 40 L HA -0.166 4.174 4.340 0.001 0.000 0.208 40 L C 2.395 179.117 176.870 -0.247 0.000 1.073 40 L CA 1.764 56.482 54.840 -0.203 0.000 0.745 40 L CB -0.244 41.672 42.059 -0.239 0.000 0.894 40 L HN 0.449 nan 8.230 nan 0.000 0.432 41 I N -0.495 119.974 120.570 -0.169 0.000 2.179 41 I HA -0.309 3.862 4.170 0.001 0.000 0.242 41 I C 2.527 178.589 176.117 -0.091 0.000 1.088 41 I CA 1.619 62.828 61.300 -0.151 0.000 1.357 41 I CB -0.466 37.487 38.000 -0.079 0.000 1.051 41 I HN 0.403 nan 8.210 nan 0.000 0.409 42 E N 0.644 120.813 120.200 -0.051 0.000 2.070 42 E HA -0.303 4.048 4.350 0.001 0.000 0.197 42 E C 2.264 178.849 176.600 -0.024 0.000 1.004 42 E CA 1.945 58.332 56.400 -0.022 0.000 0.805 42 E CB -0.048 29.644 29.700 -0.013 0.000 0.744 42 E HN 0.360 nan 8.360 nan 0.000 0.451 43 S N -0.541 115.128 115.700 -0.052 0.000 2.343 43 S HA -0.150 4.321 4.470 0.001 0.000 0.219 43 S C 2.092 176.688 174.600 -0.006 0.000 1.033 43 S CA 1.490 59.667 58.200 -0.038 0.000 1.014 43 S CB -0.437 62.725 63.200 -0.063 0.000 0.915 43 S HN 0.267 nan 8.310 nan 0.000 0.435 44 V N 2.652 122.522 119.914 -0.072 0.000 2.324 44 V HA -0.218 3.903 4.120 0.001 0.000 0.250 44 V C 2.432 178.613 176.094 0.145 0.000 1.060 44 V CA 2.058 64.379 62.300 0.036 0.000 1.042 44 V CB -0.832 30.767 31.823 -0.373 0.000 0.650 44 V HN 0.505 nan 8.190 nan 0.000 0.450 45 L N 0.111 121.373 121.223 0.065 0.000 2.051 45 L HA -0.257 4.084 4.340 0.001 0.000 0.214 45 L C 2.540 179.467 176.870 0.095 0.000 1.076 45 L CA 2.358 57.255 54.840 0.095 0.000 0.758 45 L CB -1.096 41.001 42.059 0.064 0.000 0.890 45 L HN 0.540 nan 8.230 nan 0.000 0.433 46 T N -3.699 110.895 114.554 0.067 0.000 2.939 46 T HA -0.090 4.261 4.350 0.001 0.000 0.254 46 T C 1.842 176.565 174.700 0.037 0.000 1.041 46 T CA 1.161 63.288 62.100 0.046 0.000 1.142 46 T CB -0.624 68.259 68.868 0.024 0.000 0.874 46 T HN 0.446 nan 8.240 nan 0.000 0.452 47 T N 0.091 114.674 114.554 0.048 0.000 2.951 47 T HA -0.079 4.272 4.350 0.001 0.000 0.268 47 T C 1.561 176.176 174.700 -0.141 0.000 1.073 47 T CA 1.109 63.183 62.100 -0.043 0.000 1.134 47 T CB -0.502 68.326 68.868 -0.065 0.000 0.884 47 T HN 0.519 nan 8.240 nan 0.000 0.479 48 H N 0.614 119.716 119.070 0.053 0.000 2.622 48 H HA 0.360 4.917 4.556 0.001 0.000 0.269 48 H C 0.403 175.717 175.328 -0.024 0.000 0.977 48 H CA -0.159 55.916 56.048 0.044 0.000 1.179 48 H CB 0.222 30.092 29.762 0.181 0.000 1.458 48 H HN 0.152 nan 8.280 nan 0.000 0.531 49 Q N 0.684 120.542 119.800 0.096 0.000 2.423 49 Q HA -0.135 4.206 4.340 0.001 0.000 0.332 49 Q C -2.391 173.642 176.000 0.055 0.000 1.355 49 Q CA 0.308 56.143 55.803 0.054 0.000 0.947 49 Q CB -1.443 27.290 28.738 -0.010 0.000 1.189 49 Q HN 0.473 nan 8.270 nan 0.000 0.418 50 P HA -0.011 nan 4.420 nan 0.000 0.268 50 P C 0.633 178.020 177.300 0.145 0.000 1.205 50 P CA 0.416 63.566 63.100 0.083 0.000 0.771 50 P CB 0.532 32.346 31.700 0.189 0.000 0.858 51 T N -0.626 114.028 114.554 0.168 0.000 2.689 51 T HA -0.007 4.343 4.350 0.001 0.000 0.308 51 T C 0.969 175.800 174.700 0.219 0.000 1.021 51 T CA -0.353 61.879 62.100 0.220 0.000 0.973 51 T CB 0.021 69.014 68.868 0.209 0.000 1.113 51 T HN 0.458 nan 8.240 nan 0.000 0.522 52 W N 0.757 122.057 121.300 0.001 0.000 2.333 52 W HA -0.129 4.531 4.660 -0.001 0.000 0.316 52 W C 1.996 178.460 176.519 -0.092 0.000 1.215 52 W CA 2.013 59.233 57.345 -0.208 0.000 1.278 52 W CB -0.489 28.682 29.460 -0.482 0.000 1.154 52 W HN 0.761 nan 8.180 nan 0.000 0.486 53 D N 0.154 120.690 120.400 0.227 0.000 2.104 53 D HA -0.222 4.418 4.640 0.001 0.000 0.194 53 D C 1.608 177.940 176.300 0.053 0.000 0.994 53 D CA 1.999 56.059 54.000 0.099 0.000 0.830 53 D CB -0.706 40.201 40.800 0.178 0.000 0.959 53 D HN 0.220 nan 8.370 nan 0.000 0.452 54 D N 0.524 121.015 120.400 0.153 0.000 2.133 54 D HA -0.148 4.493 4.640 0.001 0.000 0.195 54 D C 2.304 178.760 176.300 0.261 0.000 0.997 54 D CA 0.674 54.821 54.000 0.244 0.000 0.840 54 D CB -0.662 40.197 40.800 0.099 0.000 0.947 54 D HN 0.257 nan 8.370 nan 0.000 0.452 55 C N 0.991 120.352 119.300 0.101 0.000 2.425 55 C HA -0.110 4.351 4.460 0.001 0.000 0.277 55 C C 2.618 177.560 174.990 -0.080 0.000 1.280 55 C CA 0.373 59.419 59.018 0.047 0.000 1.744 55 C CB -0.678 27.102 27.740 0.067 0.000 1.989 55 C HN 0.358 nan 8.230 nan 0.000 0.491 56 Q N 0.483 120.139 119.800 -0.241 0.000 2.079 56 Q HA -0.185 4.156 4.340 0.001 0.000 0.200 56 Q C 2.042 177.981 176.000 -0.101 0.000 0.974 56 Q CA 1.279 56.929 55.803 -0.255 0.000 0.840 56 Q CB -0.672 27.831 28.738 -0.392 0.000 0.898 56 Q HN 0.734 nan 8.270 nan 0.000 0.430 57 Q N 0.203 119.989 119.800 -0.024 0.000 2.020 57 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 57 Q C 2.186 178.154 176.000 -0.053 0.000 0.982 57 Q CA 0.831 56.641 55.803 0.011 0.000 0.838 57 Q CB -0.108 28.711 28.738 0.134 0.000 0.899 57 Q HN 0.317 nan 8.270 nan 0.000 0.423 58 L N 0.444 121.646 121.223 -0.036 0.000 1.956 58 L HA -0.283 4.058 4.340 0.001 0.000 0.216 58 L C 2.356 179.165 176.870 -0.102 0.000 1.073 58 L CA 1.593 56.354 54.840 -0.131 0.000 0.762 58 L CB -0.525 41.505 42.059 -0.047 0.000 0.889 58 L HN 0.388 nan 8.230 nan 0.000 0.433 59 L N -0.738 120.438 121.223 -0.080 0.000 2.012 59 L HA -0.193 4.148 4.340 0.001 0.000 0.210 59 L C 2.630 179.449 176.870 -0.085 0.000 1.073 59 L CA 1.495 56.279 54.840 -0.094 0.000 0.748 59 L CB -1.279 40.724 42.059 -0.094 0.000 0.891 59 L HN 0.416 nan 8.230 nan 0.000 0.431 60 G N -0.805 107.951 108.800 -0.072 0.000 2.440 60 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 60 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 60 G C 1.577 176.455 174.900 -0.037 0.000 1.154 60 G CA 1.351 46.422 45.100 -0.049 0.000 0.767 60 G HN 0.317 nan 8.290 nan 0.000 0.552 61 T N 1.001 115.520 114.554 -0.059 0.000 2.857 61 T HA 0.056 4.407 4.350 0.001 0.000 0.266 61 T C 2.212 176.901 174.700 -0.019 0.000 1.048 61 T CA 0.726 62.793 62.100 -0.056 0.000 1.139 61 T CB -0.076 68.691 68.868 -0.169 0.000 0.874 61 T HN 0.165 nan 8.240 nan 0.000 0.455 62 L N -0.225 120.979 121.223 -0.032 0.000 2.554 62 L HA 0.394 4.734 4.340 0.001 0.000 0.225 62 L C 0.138 177.011 176.870 0.005 0.000 1.104 62 L CA 0.194 55.035 54.840 0.002 0.000 0.866 62 L CB 0.124 42.179 42.059 -0.005 0.000 1.047 62 L HN 0.126 nan 8.230 nan 0.000 0.468 63 L N -0.434 120.771 121.223 -0.029 0.000 2.370 63 L HA 0.383 4.724 4.340 0.001 0.000 0.266 63 L C 0.377 177.234 176.870 -0.021 0.000 1.002 63 L CA -0.747 54.065 54.840 -0.046 0.000 0.818 63 L CB 2.198 44.165 42.059 -0.152 0.000 1.325 63 L HN -0.000 nan 8.230 nan 0.000 0.418 64 T N -1.363 113.192 114.554 0.001 0.000 2.903 64 T HA 0.060 4.411 4.350 0.001 0.000 0.314 64 T C 1.400 176.091 174.700 -0.015 0.000 1.078 64 T CA 0.066 62.169 62.100 0.005 0.000 1.114 64 T CB 1.257 70.139 68.868 0.023 0.000 0.987 64 T HN 0.770 nan 8.240 nan 0.000 0.548 65 G N 1.420 110.216 108.800 -0.006 0.000 2.469 65 G HA2 -0.216 3.745 3.960 0.001 0.000 0.220 65 G HA3 -0.216 3.745 3.960 0.001 0.000 0.220 65 G C 1.216 176.110 174.900 -0.010 0.000 1.136 65 G CA 1.028 46.122 45.100 -0.009 0.000 0.759 65 G HN 0.881 nan 8.290 nan 0.000 0.562 66 E N 0.635 120.834 120.200 -0.001 0.000 2.017 66 E HA -0.075 4.276 4.350 0.001 0.000 0.193 66 E C 2.398 178.994 176.600 -0.007 0.000 0.997 66 E CA 1.377 57.779 56.400 0.004 0.000 0.804 66 E CB -0.254 29.457 29.700 0.018 0.000 0.757 66 E HN 0.568 nan 8.360 nan 0.000 0.448 67 E N 0.877 121.070 120.200 -0.011 0.000 2.049 67 E HA -0.283 4.068 4.350 0.001 0.000 0.198 67 E C 2.084 178.594 176.600 -0.151 0.000 1.007 67 E CA 1.465 57.827 56.400 -0.062 0.000 0.809 67 E CB -0.134 29.525 29.700 -0.068 0.000 0.749 67 E HN 0.102 nan 8.360 nan 0.000 0.450 68 K N 0.783 121.106 120.400 -0.129 0.000 2.063 68 K HA -0.306 4.015 4.320 0.001 0.000 0.208 68 K C 2.287 178.846 176.600 -0.068 0.000 1.048 68 K CA 1.708 57.924 56.287 -0.118 0.000 0.928 68 K CB -0.008 32.446 32.500 -0.077 0.000 0.713 68 K HN -0.052 nan 8.250 nan 0.000 0.442 69 Q N 1.102 120.880 119.800 -0.037 0.000 1.956 69 Q HA -0.230 4.110 4.340 0.001 0.000 0.208 69 Q C 2.041 178.024 176.000 -0.028 0.000 0.998 69 Q CA 2.271 58.065 55.803 -0.014 0.000 0.855 69 Q CB -0.298 28.438 28.738 -0.003 0.000 0.928 69 Q HN 0.270 nan 8.270 nan 0.000 0.418 70 R N -1.020 119.461 120.500 -0.031 0.000 2.136 70 R HA -0.219 4.122 4.340 0.001 0.000 0.242 70 R C 2.231 178.494 176.300 -0.060 0.000 1.131 70 R CA 2.211 58.294 56.100 -0.028 0.000 0.937 70 R CB -0.822 29.478 30.300 0.000 0.000 0.863 70 R HN 0.286 nan 8.270 nan 0.000 0.435 71 V N 0.881 120.730 119.914 -0.108 0.000 2.287 71 V HA -0.278 3.842 4.120 0.001 0.000 0.248 71 V C 2.276 178.291 176.094 -0.133 0.000 1.053 71 V CA 1.987 64.203 62.300 -0.139 0.000 1.027 71 V CB -0.399 31.283 31.823 -0.235 0.000 0.646 71 V HN 0.363 nan 8.190 nan 0.000 0.447 72 L N -1.065 120.111 121.223 -0.079 0.000 2.093 72 L HA -0.147 4.194 4.340 0.001 0.000 0.208 72 L C 2.366 179.145 176.870 -0.152 0.000 1.085 72 L CA 1.202 56.009 54.840 -0.055 0.000 0.755 72 L CB -0.476 41.651 42.059 0.113 0.000 0.904 72 L HN 0.320 nan 8.230 nan 0.000 0.435 73 L N -0.673 120.496 121.223 -0.090 0.000 1.976 73 L HA -0.196 4.145 4.340 0.001 0.000 0.209 73 L C 2.744 179.529 176.870 -0.141 0.000 1.071 73 L CA 1.260 56.050 54.840 -0.084 0.000 0.746 73 L CB -0.730 41.305 42.059 -0.040 0.000 0.890 73 L HN 0.268 nan 8.230 nan 0.000 0.432 74 E N 0.362 120.484 120.200 -0.131 0.000 2.097 74 E HA -0.245 4.105 4.350 0.001 0.000 0.196 74 E C 2.205 178.670 176.600 -0.224 0.000 1.000 74 E CA 1.525 57.846 56.400 -0.133 0.000 0.804 74 E CB -0.243 29.405 29.700 -0.087 0.000 0.740 74 E HN 0.490 nan 8.360 nan 0.000 0.454 75 A N 1.328 123.916 122.820 -0.387 0.000 1.877 75 A HA -0.195 4.125 4.320 0.001 0.000 0.216 75 A C 2.203 179.395 177.584 -0.654 0.000 1.186 75 A CA 1.616 53.259 52.037 -0.656 0.000 0.620 75 A CB -0.486 17.751 19.000 -1.272 0.000 0.822 75 A HN 0.137 nan 8.150 nan 0.000 0.443 76 R N -0.542 119.593 120.500 -0.608 0.000 2.120 76 R HA -0.078 4.262 4.340 0.001 0.000 0.234 76 R C 2.112 178.342 176.300 -0.117 0.000 1.123 76 R CA 1.370 57.315 56.100 -0.257 0.000 0.975 76 R CB -0.237 30.010 30.300 -0.088 0.000 0.866 76 R HN 0.451 nan 8.270 nan 0.000 0.446 77 K N 0.190 120.514 120.400 -0.127 0.000 2.519 77 K HA -0.049 4.272 4.320 0.001 0.000 0.196 77 K C 0.813 177.380 176.600 -0.056 0.000 1.041 77 K CA 0.986 57.231 56.287 -0.069 0.000 0.954 77 K CB 0.218 32.679 32.500 -0.065 0.000 0.774 77 K HN 0.160 nan 8.250 nan 0.000 0.480 78 A N 0.424 123.198 122.820 -0.076 0.000 2.571 78 A HA 0.202 4.523 4.320 0.001 0.000 0.274 78 A C 0.093 177.671 177.584 -0.010 0.000 1.196 78 A CA -0.431 51.578 52.037 -0.046 0.000 0.957 78 A CB 0.576 19.536 19.000 -0.067 0.000 1.150 78 A HN -0.010 nan 8.150 nan 0.000 0.539 79 V N 0.700 120.621 119.914 0.012 0.000 2.924 79 V HA 0.243 4.363 4.120 0.001 0.000 0.305 79 V C 0.531 176.656 176.094 0.051 0.000 1.073 79 V CA 0.176 62.514 62.300 0.063 0.000 1.098 79 V CB 0.859 32.747 31.823 0.107 0.000 1.000 79 V HN 0.553 nan 8.190 nan 0.000 0.484 80 R N 1.228 121.764 120.500 0.060 0.000 2.621 80 R HA 0.575 4.916 4.340 0.001 0.000 0.292 80 R C 0.139 176.467 176.300 0.047 0.000 0.969 80 R CA -0.442 55.684 56.100 0.043 0.000 0.887 80 R CB 2.024 32.343 30.300 0.033 0.000 1.180 80 R HN 0.923 nan 8.270 nan 0.000 0.450 81 G N 0.453 109.275 108.800 0.037 0.000 2.616 81 G HA2 -0.016 3.945 3.960 0.001 0.000 0.268 81 G HA3 -0.016 3.945 3.960 0.001 0.000 0.268 81 G C 0.470 175.385 174.900 0.025 0.000 1.213 81 G CA -0.537 44.584 45.100 0.035 0.000 0.926 81 G HN 0.613 nan 8.290 nan 0.000 0.523 82 N N 0.211 118.924 118.700 0.022 0.000 2.443 82 N HA -0.125 4.616 4.740 0.001 0.000 0.184 82 N C 1.521 177.035 175.510 0.007 0.000 1.037 82 N CA 1.445 54.502 53.050 0.011 0.000 0.896 82 N CB 0.069 38.561 38.487 0.009 0.000 0.959 82 N HN 0.680 nan 8.380 nan 0.000 0.442 83 D N -0.809 119.597 120.400 0.010 0.000 2.277 83 D HA 0.042 4.682 4.640 0.001 0.000 0.208 83 D C 1.233 177.537 176.300 0.006 0.000 0.962 83 D CA 0.891 54.895 54.000 0.007 0.000 0.865 83 D CB -0.307 40.497 40.800 0.008 0.000 0.939 83 D HN 0.159 nan 8.370 nan 0.000 0.510 84 G N -0.279 108.526 108.800 0.009 0.000 2.135 84 G HA2 -0.210 3.750 3.960 0.001 0.000 0.183 84 G HA3 -0.210 3.750 3.960 0.001 0.000 0.183 84 G C -0.084 174.822 174.900 0.011 0.000 1.004 84 G CA -0.374 44.732 45.100 0.009 0.000 0.677 84 G HN 0.428 nan 8.290 nan 0.000 0.512 85 R N -0.265 120.243 120.500 0.013 0.000 2.854 85 R HA 0.547 4.887 4.340 0.001 0.000 0.271 85 R C -2.878 173.432 176.300 0.016 0.000 0.994 85 R CA -2.267 53.841 56.100 0.012 0.000 0.945 85 R CB 1.609 31.916 30.300 0.011 0.000 1.194 85 R HN -0.038 nan 8.270 nan 0.000 0.476 86 P HA -0.083 nan 4.420 nan 0.000 0.260 86 P C -0.603 176.708 177.300 0.019 0.000 1.185 86 P CA 0.640 63.749 63.100 0.015 0.000 0.763 86 P CB 0.519 32.224 31.700 0.009 0.000 0.776 87 T N 2.934 117.504 114.554 0.026 0.000 2.863 87 T HA 0.364 4.715 4.350 0.001 0.000 0.285 87 T C 0.067 174.786 174.700 0.032 0.000 1.009 87 T CA -0.417 61.700 62.100 0.030 0.000 0.989 87 T CB 0.825 69.715 68.868 0.037 0.000 1.004 87 T HN 0.145 nan 8.240 nan 0.000 0.455 88 Q N 3.097 122.915 119.800 0.029 0.000 2.135 88 Q HA 0.433 4.774 4.340 0.001 0.000 0.231 88 Q C -0.378 175.643 176.000 0.035 0.000 0.817 88 Q CA -0.113 55.709 55.803 0.031 0.000 1.073 88 Q CB 0.504 29.255 28.738 0.022 0.000 1.176 88 Q HN 0.562 nan 8.270 nan 0.000 0.478 89 L N 2.009 123.255 121.223 0.038 0.000 2.369 89 L HA 0.162 4.502 4.340 0.001 0.000 0.279 89 L C -1.456 175.443 176.870 0.048 0.000 1.108 89 L CA -1.435 53.428 54.840 0.038 0.000 0.852 89 L CB 0.750 42.830 42.059 0.036 0.000 1.169 89 L HN 0.031 nan 8.230 nan 0.000 0.452 90 P HA -0.172 nan 4.420 nan 0.000 0.218 90 P C 1.203 178.538 177.300 0.059 0.000 1.148 90 P CA 1.074 64.204 63.100 0.051 0.000 0.822 90 P CB -0.014 31.710 31.700 0.040 0.000 0.784 91 N N 0.142 118.873 118.700 0.052 0.000 2.289 91 N HA -0.190 4.551 4.740 0.001 0.000 0.184 91 N C 1.354 176.912 175.510 0.080 0.000 1.016 91 N CA 1.518 54.602 53.050 0.057 0.000 0.872 91 N CB -0.743 37.771 38.487 0.045 0.000 0.973 91 N HN 0.274 nan 8.380 nan 0.000 0.433 92 E N 0.183 120.432 120.200 0.083 0.000 2.102 92 E HA 0.027 4.377 4.350 0.001 0.000 0.190 92 E C 2.076 178.757 176.600 0.136 0.000 0.971 92 E CA 0.486 56.948 56.400 0.102 0.000 0.821 92 E CB 0.202 29.950 29.700 0.080 0.000 0.777 92 E HN 0.132 nan 8.360 nan 0.000 0.460 93 V N 2.237 122.226 119.914 0.125 0.000 2.343 93 V HA -0.231 3.890 4.120 0.001 0.000 0.247 93 V C 1.459 177.677 176.094 0.208 0.000 1.051 93 V CA 1.975 64.370 62.300 0.158 0.000 1.036 93 V CB -0.404 31.490 31.823 0.118 0.000 0.654 93 V HN 0.147 nan 8.190 nan 0.000 0.451 94 D N 0.094 120.589 120.400 0.157 0.000 2.277 94 D HA 0.051 4.691 4.640 0.001 0.000 0.208 94 D C 2.104 178.495 176.300 0.152 0.000 0.962 94 D CA 1.207 55.292 54.000 0.143 0.000 0.865 94 D CB -0.129 40.717 40.800 0.076 0.000 0.939 94 D HN 0.438 nan 8.370 nan 0.000 0.510 95 A N 0.672 123.600 122.820 0.180 0.000 1.897 95 A HA 0.145 4.466 4.320 0.001 0.000 0.215 95 A C 2.204 180.015 177.584 0.378 0.000 1.181 95 A CA 1.637 53.813 52.037 0.231 0.000 0.620 95 A CB -0.390 18.744 19.000 0.223 0.000 0.821 95 A HN 0.216 nan 8.150 nan 0.000 0.443 96 A N -2.270 120.778 122.820 0.380 0.000 1.903 96 A HA 0.355 4.676 4.320 0.001 0.000 0.213 96 A C 0.805 178.765 177.584 0.626 0.000 1.185 96 A CA 0.755 53.070 52.037 0.464 0.000 0.628 96 A CB -0.148 19.056 19.000 0.340 0.000 0.830 96 A HN 0.528 nan 8.150 nan 0.000 0.446 97 F N 1.392 121.591 119.950 0.415 0.000 2.531 97 F HA 0.354 4.882 4.527 0.001 0.000 0.333 97 F C -2.629 173.406 175.800 0.392 0.000 1.292 97 F CA -2.710 55.585 58.000 0.493 0.000 1.184 97 F CB 1.584 40.751 39.000 0.278 0.000 1.426 97 F HN -0.007 nan 8.300 nan 0.000 0.559 98 P HA 0.052 nan 4.420 nan 0.000 0.271 98 P C 1.000 178.431 177.300 0.219 0.000 1.233 98 P CA 0.194 63.321 63.100 0.044 0.000 0.764 98 P CB 1.183 32.627 31.700 -0.426 0.000 0.825 99 L N 1.165 122.539 121.223 0.252 0.000 2.265 99 L HA -0.072 4.268 4.340 0.001 0.000 0.215 99 L C 1.100 178.126 176.870 0.259 0.000 1.117 99 L CA 1.365 56.386 54.840 0.303 0.000 0.782 99 L CB -0.233 41.952 42.059 0.210 0.000 0.914 99 L HN 0.400 nan 8.230 nan 0.000 0.441 100 E N -0.028 120.157 120.200 -0.026 0.000 2.227 100 E HA 0.234 4.585 4.350 0.001 0.000 0.268 100 E C -0.613 175.515 176.600 -0.787 0.000 0.907 100 E CA -0.967 55.320 56.400 -0.188 0.000 0.786 100 E CB 1.374 30.987 29.700 -0.145 0.000 1.191 100 E HN -0.021 nan 8.360 nan 0.000 0.411 101 R N 2.819 122.745 120.500 -0.956 0.000 2.526 101 R HA -0.009 4.332 4.340 0.001 0.000 0.319 101 R C -1.971 173.644 176.300 -1.142 0.000 0.888 101 R CA -0.240 54.987 56.100 -1.456 0.000 1.127 101 R CB -0.033 29.912 30.300 -0.592 0.000 0.888 101 R HN 0.263 nan 8.270 nan 0.000 0.410 102 P HA 0.172 nan 4.420 nan 0.000 0.286 102 P C -1.206 175.556 177.300 -0.897 0.000 1.292 102 P CA -0.545 61.824 63.100 -1.219 0.000 0.842 102 P CB 0.924 31.441 31.700 -1.972 0.000 1.207 103 D N 0.447 120.506 120.400 -0.568 0.000 2.943 103 D HA 0.169 4.810 4.640 0.001 0.000 0.249 103 D C -1.020 175.275 176.300 -0.008 0.000 1.231 103 D CA -0.276 53.572 54.000 -0.254 0.000 0.979 103 D CB -0.502 40.208 40.800 -0.151 0.000 1.053 103 D HN 0.117 nan 8.370 nan 0.000 0.504 104 W N 1.359 122.540 121.300 -0.198 0.000 2.349 104 W HA 0.290 4.951 4.660 0.002 0.000 0.309 104 W C 0.201 176.664 176.519 -0.095 0.000 1.083 104 W CA -1.260 56.010 57.345 -0.124 0.000 1.224 104 W CB 0.611 30.002 29.460 -0.115 0.000 1.256 104 W HN 0.131 nan 8.180 nan 0.000 0.461 105 D N 3.227 123.690 120.400 0.104 0.000 2.428 105 D HA 0.020 4.660 4.640 0.001 0.000 0.221 105 D C 0.950 177.217 176.300 -0.055 0.000 1.123 105 D CA -0.515 53.441 54.000 -0.072 0.000 0.869 105 D CB 0.457 41.200 40.800 -0.095 0.000 1.032 105 D HN 0.353 nan 8.370 nan 0.000 0.506 106 Y N 1.494 121.828 120.300 0.057 0.000 2.569 106 Y HA -0.075 4.475 4.550 0.000 0.000 0.293 106 Y C 1.825 177.741 175.900 0.027 0.000 1.144 106 Y CA 1.143 59.273 58.100 0.050 0.000 1.321 106 Y CB -1.112 37.386 38.460 0.065 0.000 0.982 106 Y HN 0.275 nan 8.280 nan 0.000 0.558 107 T N -2.216 112.299 114.554 -0.065 0.000 3.107 107 T HA 0.131 4.481 4.350 0.001 0.000 0.249 107 T C 0.681 175.379 174.700 -0.003 0.000 1.096 107 T CA 0.222 62.328 62.100 0.009 0.000 1.012 107 T CB -0.856 67.975 68.868 -0.062 0.000 0.977 107 T HN 0.477 nan 8.240 nan 0.000 0.527 108 T N -2.229 112.319 114.554 -0.010 0.000 2.945 108 T HA 0.442 4.792 4.350 0.001 0.000 0.286 108 T C 1.178 175.877 174.700 -0.002 0.000 1.025 108 T CA -0.401 61.693 62.100 -0.009 0.000 1.039 108 T CB 1.528 70.385 68.868 -0.018 0.000 1.068 108 T HN -0.064 nan 8.240 nan 0.000 0.497 109 T N 0.823 115.368 114.554 -0.014 0.000 2.674 109 T HA -0.091 4.260 4.350 0.001 0.000 0.265 109 T C 1.856 176.522 174.700 -0.057 0.000 1.039 109 T CA 1.288 63.371 62.100 -0.028 0.000 1.150 109 T CB -0.360 68.489 68.868 -0.032 0.000 0.864 109 T HN 0.682 nan 8.240 nan 0.000 0.427 110 E N 0.367 120.530 120.200 -0.062 0.000 2.110 110 E HA -0.074 4.277 4.350 0.001 0.000 0.193 110 E C 2.420 178.948 176.600 -0.120 0.000 0.988 110 E CA 1.002 57.339 56.400 -0.106 0.000 0.804 110 E CB -0.577 29.090 29.700 -0.055 0.000 0.745 110 E HN 0.551 nan 8.360 nan 0.000 0.458 111 G N 1.264 110.036 108.800 -0.047 0.000 2.480 111 G HA2 -0.304 3.656 3.960 0.001 0.000 0.216 111 G HA3 -0.304 3.656 3.960 0.001 0.000 0.216 111 G C 1.708 176.576 174.900 -0.053 0.000 1.200 111 G CA 0.811 45.896 45.100 -0.024 0.000 0.782 111 G HN 0.204 nan 8.290 nan 0.000 0.554 112 R N 0.161 120.656 120.500 -0.009 0.000 2.091 112 R HA -0.082 4.258 4.340 0.001 0.000 0.238 112 R C 2.464 178.727 176.300 -0.062 0.000 1.136 112 R CA 1.428 57.530 56.100 0.003 0.000 0.959 112 R CB -0.219 30.090 30.300 0.015 0.000 0.856 112 R HN 0.319 nan 8.270 nan 0.000 0.437 113 N N -0.333 118.289 118.700 -0.131 0.000 2.270 113 N HA -0.128 4.612 4.740 0.001 0.000 0.181 113 N C 1.599 176.947 175.510 -0.270 0.000 1.016 113 N CA 0.952 53.896 53.050 -0.177 0.000 0.870 113 N CB -0.368 37.998 38.487 -0.202 0.000 0.979 113 N HN 0.316 nan 8.380 nan 0.000 0.431 114 H N 0.988 119.796 119.070 -0.437 0.000 2.387 114 H HA 0.038 4.595 4.556 0.001 0.000 0.299 114 H C 2.194 177.146 175.328 -0.626 0.000 1.090 114 H CA 0.763 56.317 56.048 -0.823 0.000 1.332 114 H CB -0.114 28.521 29.762 -1.879 0.000 1.386 114 H HN 0.163 nan 8.280 nan 0.000 0.516 115 L N -0.533 120.566 121.223 -0.207 0.000 2.027 115 L HA -0.152 4.189 4.340 0.001 0.000 0.206 115 L C 2.733 179.691 176.870 0.147 0.000 1.074 115 L CA 0.606 55.509 54.840 0.106 0.000 0.745 115 L CB -0.375 41.782 42.059 0.163 0.000 0.898 115 L HN 0.032 nan 8.230 nan 0.000 0.433 116 V N -0.022 119.924 119.914 0.053 0.000 2.252 116 V HA -0.339 3.782 4.120 0.001 0.000 0.249 116 V C 2.414 178.559 176.094 0.086 0.000 1.056 116 V CA 1.996 64.331 62.300 0.058 0.000 1.022 116 V CB -0.481 31.348 31.823 0.010 0.000 0.641 116 V HN 0.338 nan 8.190 nan 0.000 0.445 117 L N -0.624 120.636 121.223 0.062 0.000 2.012 117 L HA -0.225 4.115 4.340 0.001 0.000 0.210 117 L C 2.269 179.266 176.870 0.211 0.000 1.073 117 L CA 2.304 57.205 54.840 0.102 0.000 0.748 117 L CB -1.076 41.018 42.059 0.057 0.000 0.891 117 L HN 0.484 nan 8.230 nan 0.000 0.431 118 Y N 0.413 120.805 120.300 0.153 0.000 2.128 118 Y HA -0.281 4.270 4.550 0.001 0.000 0.284 118 Y C 2.728 178.773 175.900 0.242 0.000 1.154 118 Y CA 2.104 60.349 58.100 0.240 0.000 1.149 118 Y CB -0.202 38.455 38.460 0.328 0.000 0.976 118 Y HN 0.169 nan 8.280 nan 0.000 0.505 119 R N -0.188 120.469 120.500 0.262 0.000 2.083 119 R HA -0.229 4.112 4.340 0.001 0.000 0.237 119 R C 2.321 178.669 176.300 0.081 0.000 1.137 119 R CA 2.046 58.234 56.100 0.147 0.000 0.951 119 R CB -0.466 29.935 30.300 0.168 0.000 0.851 119 R HN 0.476 nan 8.270 nan 0.000 0.434 120 Q N 0.447 120.301 119.800 0.089 0.000 2.096 120 Q HA -0.154 4.187 4.340 0.001 0.000 0.204 120 Q C 2.189 178.222 176.000 0.055 0.000 0.982 120 Q CA 1.415 57.255 55.803 0.062 0.000 0.850 120 Q CB -0.134 28.639 28.738 0.057 0.000 0.901 120 Q HN 0.342 nan 8.270 nan 0.000 0.422 121 L N 0.093 121.371 121.223 0.093 0.000 2.056 121 L HA -0.183 4.157 4.340 0.001 0.000 0.207 121 L C 2.340 179.216 176.870 0.010 0.000 1.078 121 L CA 0.732 55.614 54.840 0.071 0.000 0.749 121 L CB -0.430 41.758 42.059 0.217 0.000 0.901 121 L HN 0.320 nan 8.230 nan 0.000 0.433 122 L N -0.245 121.037 121.223 0.098 0.000 2.013 122 L HA -0.289 4.051 4.340 0.001 0.000 0.212 122 L C 2.610 179.473 176.870 -0.011 0.000 1.073 122 L CA 1.515 56.381 54.840 0.043 0.000 0.753 122 L CB -0.139 41.902 42.059 -0.031 0.000 0.890 122 L HN 0.275 nan 8.230 nan 0.000 0.432 123 L N -0.055 121.170 121.223 0.005 0.000 2.046 123 L HA -0.139 4.202 4.340 0.001 0.000 0.208 123 L C 2.632 179.501 176.870 -0.002 0.000 1.077 123 L CA 2.039 56.883 54.840 0.007 0.000 0.747 123 L CB -0.843 41.226 42.059 0.016 0.000 0.896 123 L HN 0.238 nan 8.230 nan 0.000 0.432 124 A N -0.444 122.367 122.820 -0.015 0.000 1.892 124 A HA -0.157 4.163 4.320 0.001 0.000 0.218 124 A C 2.359 179.917 177.584 -0.044 0.000 1.188 124 A CA 1.862 53.883 52.037 -0.027 0.000 0.631 124 A CB -1.671 17.307 19.000 -0.037 0.000 0.822 124 A HN 0.539 nan 8.150 nan 0.000 0.447 125 G N -0.315 108.432 108.800 -0.089 0.000 2.421 125 G HA2 -0.171 3.789 3.960 0.001 0.000 0.216 125 G HA3 -0.171 3.789 3.960 0.001 0.000 0.216 125 G C 1.580 176.457 174.900 -0.039 0.000 1.171 125 G CA 1.090 46.124 45.100 -0.111 0.000 0.775 125 G HN 0.437 nan 8.290 nan 0.000 0.543 126 L N -0.215 121.000 121.223 -0.013 0.000 1.989 126 L HA -0.170 4.170 4.340 0.001 0.000 0.211 126 L C 3.165 180.139 176.870 0.173 0.000 1.071 126 L CA 1.596 56.484 54.840 0.081 0.000 0.749 126 L CB -0.565 41.544 42.059 0.083 0.000 0.890 126 L HN 0.250 nan 8.230 nan 0.000 0.431 127 Q N -0.310 119.540 119.800 0.084 0.000 2.077 127 Q HA -0.221 4.119 4.340 0.001 0.000 0.206 127 Q C 2.093 178.124 176.000 0.052 0.000 0.989 127 Q CA 1.921 57.759 55.803 0.059 0.000 0.853 127 Q CB -0.107 28.645 28.738 0.023 0.000 0.907 127 Q HN 0.494 nan 8.270 nan 0.000 0.418 128 N N 0.018 118.739 118.700 0.034 0.000 2.171 128 N HA -0.066 4.674 4.740 0.001 0.000 0.184 128 N C 1.614 177.150 175.510 0.043 0.000 1.021 128 N CA 1.201 54.263 53.050 0.020 0.000 0.854 128 N CB -0.500 37.982 38.487 -0.008 0.000 0.994 128 N HN 0.228 nan 8.380 nan 0.000 0.426 129 A N 0.987 123.849 122.820 0.070 0.000 1.948 129 A HA -0.102 4.219 4.320 0.001 0.000 0.220 129 A C 2.322 180.025 177.584 0.199 0.000 1.177 129 A CA 2.140 54.256 52.037 0.132 0.000 0.636 129 A CB -1.355 17.728 19.000 0.137 0.000 0.815 129 A HN 0.361 nan 8.150 nan 0.000 0.449 130 G N -0.970 107.953 108.800 0.206 0.000 2.639 130 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 130 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 130 G C 1.830 176.711 174.900 -0.032 0.000 1.267 130 G CA 3.168 48.281 45.100 0.023 0.000 0.801 130 G HN 0.893 nan 8.290 nan 0.000 0.592 131 R N 0.210 120.703 120.500 -0.012 0.000 2.189 131 R HA -0.062 4.279 4.340 0.001 0.000 0.252 131 R C 2.404 178.693 176.300 -0.017 0.000 1.134 131 R CA 2.918 59.006 56.100 -0.020 0.000 0.954 131 R CB -1.785 28.510 30.300 -0.008 0.000 0.890 131 R HN 1.189 nan 8.270 nan 0.000 0.443 132 S N 0.000 115.701 115.700 0.002 0.000 2.498 132 S HA 0.000 4.471 4.470 0.001 0.000 0.327 132 S CA 0.000 58.203 58.200 0.005 0.000 1.107 132 S CB 0.000 63.211 63.200 0.018 0.000 0.593 132 S HN 0.000 nan 8.310 nan 0.000 0.517