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 1wqn_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGF RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.571 176.600 -0.048 0.000 0.988 1 K CA 0.000 56.226 56.287 -0.101 0.000 0.838 1 K CB 0.000 32.361 32.500 -0.232 0.000 1.064 2 V N 5.246 125.123 119.914 -0.061 0.000 2.311 2 V HA 0.392 4.514 4.120 0.004 0.000 0.275 2 V C -0.285 175.820 176.094 0.018 0.000 1.022 2 V CA -0.579 61.746 62.300 0.041 0.000 0.830 2 V CB 0.173 32.019 31.823 0.037 0.000 1.012 2 V HN 0.563 nan 8.190 nan 0.000 0.452 3 F N 2.694 122.650 119.950 0.010 0.000 2.506 3 F HA 0.221 4.750 4.527 0.004 0.000 0.351 3 F C 1.265 177.024 175.800 -0.069 0.000 1.136 3 F CA 0.173 58.140 58.000 -0.056 0.000 1.298 3 F CB 0.587 39.506 39.000 -0.134 0.000 1.145 3 F HN 0.454 nan 8.300 nan 0.000 0.593 4 E N 2.364 122.620 120.200 0.093 0.000 2.313 4 E HA 0.160 4.513 4.350 0.004 0.000 0.272 4 E C 0.944 177.485 176.600 -0.097 0.000 1.038 4 E CA -0.616 55.796 56.400 0.021 0.000 0.863 4 E CB 1.324 31.029 29.700 0.008 0.000 1.060 4 E HN 0.588 nan 8.360 nan 0.000 0.402 5 R N 1.613 122.023 120.500 -0.151 0.000 2.143 5 R HA -0.238 4.105 4.340 0.004 0.000 0.239 5 R C 1.859 178.044 176.300 -0.192 0.000 1.126 5 R CA 2.509 58.435 56.100 -0.290 0.000 0.927 5 R CB -0.496 29.775 30.300 -0.048 0.000 0.860 5 R HN 0.661 nan 8.270 nan 0.000 0.433 6 c N 0.520 119.075 118.600 -0.074 0.000 2.422 6 c HA -0.039 4.534 4.570 0.004 0.000 0.279 6 c C 2.556 176.627 174.090 -0.031 0.000 1.305 6 c CA 0.767 57.072 56.329 -0.041 0.000 1.757 6 c CB -0.927 41.575 42.510 -0.012 0.000 1.962 6 c HN 0.666 nan 8.230 nan 0.000 0.499 7 E N 0.748 120.944 120.200 -0.007 0.000 2.077 7 E HA -0.239 4.114 4.350 0.004 0.000 0.193 7 E C 2.065 178.702 176.600 0.063 0.000 0.989 7 E CA 1.143 57.578 56.400 0.059 0.000 0.800 7 E CB -0.195 29.572 29.700 0.111 0.000 0.746 7 E HN 0.521 nan 8.360 nan 0.000 0.452 8 L N 0.951 122.152 121.223 -0.037 0.000 2.056 8 L HA -0.065 4.278 4.340 0.004 0.000 0.207 8 L C 2.310 179.044 176.870 -0.228 0.000 1.078 8 L CA 2.123 56.772 54.840 -0.318 0.000 0.749 8 L CB -0.734 40.967 42.059 -0.597 0.000 0.901 8 L HN 0.184 nan 8.230 nan 0.000 0.433 9 A N -0.225 122.506 122.820 -0.149 0.000 1.883 9 A HA -0.244 4.078 4.320 0.004 0.000 0.217 9 A C 2.426 179.982 177.584 -0.047 0.000 1.186 9 A CA 1.998 53.992 52.037 -0.071 0.000 0.624 9 A CB -0.583 18.401 19.000 -0.027 0.000 0.822 9 A HN 0.519 nan 8.150 nan 0.000 0.444 10 R N -1.137 119.342 120.500 -0.035 0.000 2.092 10 R HA -0.076 4.266 4.340 0.004 0.000 0.231 10 R C 2.276 178.559 176.300 -0.029 0.000 1.119 10 R CA 1.706 57.795 56.100 -0.018 0.000 0.970 10 R CB -0.747 29.552 30.300 -0.002 0.000 0.864 10 R HN 0.543 nan 8.270 nan 0.000 0.440 11 T N 1.807 116.335 114.554 -0.043 0.000 2.708 11 T HA -0.081 4.271 4.350 0.004 0.000 0.266 11 T C 1.916 176.558 174.700 -0.097 0.000 1.037 11 T CA 1.049 63.117 62.100 -0.054 0.000 1.146 11 T CB -0.150 68.684 68.868 -0.057 0.000 0.865 11 T HN 0.128 nan 8.240 nan 0.000 0.435 12 L N 0.614 121.757 121.223 -0.134 0.000 2.083 12 L HA -0.097 4.246 4.340 0.004 0.000 0.209 12 L C 2.701 179.502 176.870 -0.115 0.000 1.083 12 L CA 1.352 56.102 54.840 -0.151 0.000 0.752 12 L CB -0.481 41.492 42.059 -0.144 0.000 0.899 12 L HN 0.225 nan 8.230 nan 0.000 0.433 13 K N 0.455 120.819 120.400 -0.060 0.000 2.057 13 K HA -0.218 4.105 4.320 0.004 0.000 0.207 13 K C 2.331 178.912 176.600 -0.033 0.000 1.049 13 K CA 1.287 57.557 56.287 -0.028 0.000 0.931 13 K CB 0.003 32.502 32.500 -0.002 0.000 0.714 13 K HN 0.073 nan 8.250 nan 0.000 0.440 14 R N 0.413 120.891 120.500 -0.036 0.000 2.120 14 R HA -0.023 4.320 4.340 0.004 0.000 0.234 14 R C 1.794 178.066 176.300 -0.046 0.000 1.123 14 R CA 0.988 57.070 56.100 -0.030 0.000 0.975 14 R CB -0.028 30.259 30.300 -0.022 0.000 0.866 14 R HN 0.217 nan 8.270 nan 0.000 0.446 15 L N -0.378 120.798 121.223 -0.077 0.000 2.599 15 L HA 0.194 4.537 4.340 0.004 0.000 0.230 15 L C 0.883 177.675 176.870 -0.130 0.000 1.141 15 L CA 0.445 55.221 54.840 -0.108 0.000 0.877 15 L CB 0.274 42.246 42.059 -0.144 0.000 1.009 15 L HN 0.503 nan 8.230 nan 0.000 0.447 16 G N -0.284 108.463 108.800 -0.089 0.000 2.182 16 G HA2 -0.272 3.691 3.960 0.004 0.000 0.248 16 G HA3 -0.272 3.691 3.960 0.004 0.000 0.248 16 G C 0.723 175.586 174.900 -0.063 0.000 1.042 16 G CA 0.152 45.223 45.100 -0.048 0.000 0.775 16 G HN 0.120 nan 8.290 nan 0.000 0.501 17 M N -0.024 119.490 119.600 -0.143 0.000 2.476 17 M HA 0.132 4.614 4.480 0.004 0.000 0.262 17 M C 0.926 177.303 176.300 0.128 0.000 1.111 17 M CA 0.228 55.393 55.300 -0.225 0.000 1.127 17 M CB -0.499 31.726 32.600 -0.626 0.000 1.376 17 M HN 0.275 nan 8.290 nan 0.000 0.465 18 D N 1.230 121.705 120.400 0.125 0.000 2.349 18 D HA 0.295 4.938 4.640 0.004 0.000 0.266 18 D C 1.164 177.582 176.300 0.196 0.000 1.293 18 D CA 1.254 55.365 54.000 0.185 0.000 0.926 18 D CB 0.014 40.881 40.800 0.113 0.000 1.090 18 D HN 0.580 nan 8.370 nan 0.000 0.502 19 G N 3.761 112.705 108.800 0.239 0.000 2.157 19 G HA2 -0.296 3.667 3.960 0.004 0.000 0.248 19 G HA3 -0.296 3.667 3.960 0.004 0.000 0.248 19 G C 0.370 175.371 174.900 0.168 0.000 0.979 19 G CA -0.146 45.049 45.100 0.158 0.000 0.650 19 G HN 0.526 nan 8.290 nan 0.000 0.529 20 F N 2.820 122.876 119.950 0.177 0.000 2.571 20 F HA 0.441 4.971 4.527 0.004 0.000 0.384 20 F C 1.584 177.463 175.800 0.131 0.000 1.058 20 F CA 0.139 58.228 58.000 0.149 0.000 1.200 20 F CB 0.329 39.428 39.000 0.164 0.000 1.077 20 F HN 0.243 nan 8.300 nan 0.000 0.558 21 R N 4.119 124.259 120.500 -0.600 0.000 3.516 21 R HA -0.208 4.134 4.340 0.004 0.000 0.271 21 R C 1.028 177.226 176.300 -0.170 0.000 1.098 21 R CA 0.847 56.708 56.100 -0.400 0.000 0.732 21 R CB -2.404 27.672 30.300 -0.373 0.000 1.152 21 R HN 1.444 nan 8.270 nan 0.000 0.455 22 G N -0.600 108.134 108.800 -0.109 0.000 2.162 22 G HA2 -0.330 3.632 3.960 0.004 0.000 0.260 22 G HA3 -0.330 3.632 3.960 0.004 0.000 0.260 22 G C 0.255 175.120 174.900 -0.059 0.000 0.976 22 G CA 0.360 45.421 45.100 -0.066 0.000 0.655 22 G HN 0.422 nan 8.290 nan 0.000 0.533 23 I N 2.474 123.019 120.570 -0.042 0.000 2.304 23 I HA 0.408 4.581 4.170 0.004 0.000 0.291 23 I C 1.181 177.294 176.117 -0.007 0.000 1.018 23 I CA -0.223 60.983 61.300 -0.157 0.000 1.260 23 I CB 1.496 39.211 38.000 -0.476 0.000 1.390 23 I HN 0.315 nan 8.210 nan 0.000 0.475 24 S N 5.621 121.312 115.700 -0.016 0.000 2.584 24 S HA 0.088 4.561 4.470 0.004 0.000 0.270 24 S C 0.983 175.685 174.600 0.169 0.000 1.346 24 S CA -0.648 57.604 58.200 0.087 0.000 1.018 24 S CB 1.136 64.381 63.200 0.075 0.000 0.899 24 S HN 0.630 nan 8.310 nan 0.000 0.542 25 L N 2.463 123.829 121.223 0.238 0.000 2.042 25 L HA 0.018 4.361 4.340 0.004 0.000 0.210 25 L C 2.608 179.624 176.870 0.243 0.000 1.076 25 L CA 2.407 57.428 54.840 0.301 0.000 0.749 25 L CB -1.519 40.651 42.059 0.185 0.000 0.893 25 L HN 0.957 nan 8.230 nan 0.000 0.432 26 A N -0.685 122.242 122.820 0.178 0.000 2.024 26 A HA -0.222 4.100 4.320 0.004 0.000 0.220 26 A C 2.118 179.785 177.584 0.138 0.000 1.164 26 A CA 1.883 54.031 52.037 0.185 0.000 0.643 26 A CB -0.736 18.379 19.000 0.192 0.000 0.806 26 A HN 0.646 nan 8.150 nan 0.000 0.451 27 N N -1.254 117.501 118.700 0.091 0.000 2.207 27 N HA -0.133 4.609 4.740 0.004 0.000 0.182 27 N C 1.595 177.091 175.510 -0.022 0.000 1.020 27 N CA 1.208 54.292 53.050 0.056 0.000 0.858 27 N CB -0.348 38.126 38.487 -0.022 0.000 0.991 27 N HN 0.772 nan 8.380 nan 0.000 0.427 28 W N 1.212 122.514 121.300 0.003 0.000 2.363 28 W HA 0.003 4.665 4.660 0.004 0.000 0.296 28 W C 2.378 178.911 176.519 0.024 0.000 1.212 28 W CA 0.193 57.511 57.345 -0.046 0.000 1.260 28 W CB -0.112 29.315 29.460 -0.055 0.000 1.131 28 W HN 0.002 nan 8.180 nan 0.000 0.530 29 M N -0.788 118.958 119.600 0.242 0.000 2.086 29 M HA -0.195 4.288 4.480 0.004 0.000 0.261 29 M C 2.235 178.503 176.300 -0.053 0.000 1.067 29 M CA 1.259 56.651 55.300 0.155 0.000 1.116 29 M CB -1.966 30.734 32.600 0.167 0.000 1.348 29 M HN 0.196 nan 8.290 nan 0.000 0.407 30 c N 0.611 118.999 118.600 -0.354 0.000 2.425 30 c HA -0.160 4.413 4.570 0.004 0.000 0.277 30 c C 2.815 176.844 174.090 -0.102 0.000 1.280 30 c CA 0.847 56.771 56.329 -0.675 0.000 1.744 30 c CB -1.266 40.926 42.510 -0.529 0.000 1.989 30 c HN 0.518 nan 8.230 nan 0.000 0.491 31 L N 2.071 123.319 121.223 0.040 0.000 1.994 31 L HA 0.065 4.408 4.340 0.004 0.000 0.208 31 L C 2.701 179.603 176.870 0.053 0.000 1.071 31 L CA 2.691 57.572 54.840 0.067 0.000 0.745 31 L CB -1.082 40.927 42.059 -0.083 0.000 0.892 31 L HN 0.336 nan 8.230 nan 0.000 0.431 32 A N -0.449 122.444 122.820 0.121 0.000 1.940 32 A HA -0.283 4.040 4.320 0.004 0.000 0.219 32 A C 2.318 179.812 177.584 -0.152 0.000 1.176 32 A CA 2.099 54.166 52.037 0.050 0.000 0.631 32 A CB -0.684 18.390 19.000 0.123 0.000 0.814 32 A HN 0.513 nan 8.150 nan 0.000 0.446 33 K N -0.774 119.444 120.400 -0.302 0.000 2.002 33 K HA -0.180 4.143 4.320 0.004 0.000 0.209 33 K C 1.557 177.757 176.600 -0.666 0.000 1.048 33 K CA 2.033 57.825 56.287 -0.825 0.000 0.930 33 K CB -0.674 31.392 32.500 -0.723 0.000 0.714 33 K HN 0.621 nan 8.250 nan 0.000 0.438 34 W N 1.063 122.260 121.300 -0.171 0.000 2.584 34 W HA 0.078 4.740 4.660 0.002 0.000 0.264 34 W C 2.032 178.517 176.519 -0.057 0.000 1.264 34 W CA 0.237 57.526 57.345 -0.093 0.000 1.306 34 W CB 0.265 29.688 29.460 -0.060 0.000 1.110 34 W HN 0.122 nan 8.180 nan 0.000 0.606 35 E N -0.366 119.892 120.200 0.096 0.000 2.076 35 E HA -0.093 4.259 4.350 0.004 0.000 0.190 35 E C 1.958 178.579 176.600 0.035 0.000 0.979 35 E CA 1.773 58.229 56.400 0.094 0.000 0.807 35 E CB -0.369 29.381 29.700 0.083 0.000 0.761 35 E HN 0.315 nan 8.360 nan 0.000 0.454 36 S N -2.294 113.375 115.700 -0.052 0.000 2.728 36 S HA 0.318 4.791 4.470 0.004 0.000 0.257 36 S C 1.309 175.834 174.600 -0.125 0.000 1.060 36 S CA 0.464 58.630 58.200 -0.057 0.000 1.126 36 S CB 1.097 64.276 63.200 -0.036 0.000 1.099 36 S HN 0.239 nan 8.310 nan 0.000 0.617 37 G N 1.330 109.958 108.800 -0.287 0.000 2.198 37 G HA2 -0.284 3.679 3.960 0.004 0.000 0.257 37 G HA3 -0.284 3.679 3.960 0.004 0.000 0.257 37 G C 0.233 174.970 174.900 -0.272 0.000 1.042 37 G CA 0.030 44.883 45.100 -0.411 0.000 0.791 37 G HN 0.904 nan 8.290 nan 0.000 0.502 38 Y N -2.967 117.288 120.300 -0.074 0.000 4.272 38 Y HA -0.193 4.360 4.550 0.005 0.000 0.232 38 Y C 0.812 176.739 175.900 0.044 0.000 1.149 38 Y CA 0.427 58.503 58.100 -0.040 0.000 1.961 38 Y CB -2.225 36.247 38.460 0.019 0.000 1.611 38 Y HN 0.686 nan 8.280 nan 0.000 0.682 39 N N 0.851 119.615 118.700 0.108 0.000 2.437 39 N HA 0.281 5.024 4.740 0.004 0.000 0.259 39 N C 1.016 176.568 175.510 0.070 0.000 0.983 39 N CA 0.381 53.486 53.050 0.091 0.000 0.937 39 N CB 1.189 39.702 38.487 0.043 0.000 1.122 39 N HN 0.246 nan 8.380 nan 0.000 0.499 40 T N 1.210 115.824 114.554 0.101 0.000 2.995 40 T HA -0.125 4.227 4.350 0.004 0.000 0.269 40 T C 1.247 175.990 174.700 0.071 0.000 1.091 40 T CA 0.887 63.033 62.100 0.078 0.000 1.128 40 T CB -0.097 68.841 68.868 0.118 0.000 0.891 40 T HN 0.677 nan 8.240 nan 0.000 0.492 41 R N 1.312 121.850 120.500 0.064 0.000 2.359 41 R HA 0.648 4.990 4.340 0.004 0.000 0.231 41 R C 0.802 177.144 176.300 0.071 0.000 0.913 41 R CA 0.031 56.172 56.100 0.070 0.000 1.075 41 R CB -0.295 30.036 30.300 0.052 0.000 1.087 41 R HN 0.299 nan 8.270 nan 0.000 0.515 42 A N 1.562 124.419 122.820 0.061 0.000 2.520 42 A HA 0.315 4.637 4.320 0.004 0.000 0.245 42 A C 0.188 177.803 177.584 0.052 0.000 1.072 42 A CA 0.364 52.430 52.037 0.049 0.000 0.761 42 A CB 0.045 19.067 19.000 0.037 0.000 1.004 42 A HN 0.519 nan 8.150 nan 0.000 0.499 43 T N 0.096 114.661 114.554 0.018 0.000 2.900 43 T HA 0.683 5.035 4.350 0.004 0.000 0.295 43 T C -0.803 173.870 174.700 -0.045 0.000 1.044 43 T CA -0.914 61.151 62.100 -0.058 0.000 0.995 43 T CB 1.568 70.391 68.868 -0.076 0.000 1.072 43 T HN 0.516 nan 8.240 nan 0.000 0.473 44 N N 0.627 119.276 118.700 -0.085 0.000 2.549 44 N HA 0.345 5.088 4.740 0.004 0.000 0.290 44 N C -2.029 173.482 175.510 0.003 0.000 1.122 44 N CA -0.570 52.473 53.050 -0.011 0.000 0.885 44 N CB 1.231 39.726 38.487 0.013 0.000 1.455 44 N HN 0.728 nan 8.380 nan 0.000 0.521 45 Y N 2.442 122.698 120.300 -0.075 0.000 2.377 45 Y HA 0.342 4.894 4.550 0.003 0.000 0.330 45 Y C -0.311 175.575 175.900 -0.023 0.000 1.108 45 Y CA -0.192 57.873 58.100 -0.058 0.000 1.308 45 Y CB 0.568 39.005 38.460 -0.038 0.000 1.216 45 Y HN 0.444 nan 8.280 nan 0.000 0.518 46 N N 6.010 124.314 118.700 -0.659 0.000 2.699 46 N HA 0.231 4.973 4.740 0.004 0.000 0.232 46 N C 0.565 175.599 175.510 -0.794 0.000 1.027 46 N CA 0.357 53.108 53.050 -0.499 0.000 0.920 46 N CB 1.499 39.821 38.487 -0.275 0.000 1.148 46 N HN 0.877 nan 8.380 nan 0.000 0.509 47 A N 1.803 124.263 122.820 -0.600 0.000 1.986 47 A HA -0.141 4.182 4.320 0.004 0.000 0.220 47 A C 2.108 179.586 177.584 -0.176 0.000 1.171 47 A CA 2.070 53.922 52.037 -0.309 0.000 0.640 47 A CB -0.664 18.355 19.000 0.030 0.000 0.811 47 A HN 0.582 nan 8.150 nan 0.000 0.451 48 G N 0.118 108.825 108.800 -0.155 0.000 2.442 48 G HA2 -0.211 3.752 3.960 0.004 0.000 0.219 48 G HA3 -0.211 3.752 3.960 0.004 0.000 0.219 48 G C 1.037 175.886 174.900 -0.084 0.000 1.141 48 G CA 1.503 46.550 45.100 -0.087 0.000 0.763 48 G HN 0.735 nan 8.290 nan 0.000 0.554 49 D N -1.993 118.328 120.400 -0.131 0.000 2.539 49 D HA 0.051 4.694 4.640 0.004 0.000 0.232 49 D C 0.979 177.216 176.300 -0.106 0.000 1.256 49 D CA -0.434 53.509 54.000 -0.096 0.000 0.810 49 D CB -0.221 40.533 40.800 -0.076 0.000 1.090 49 D HN 0.266 nan 8.370 nan 0.000 0.519 50 R N 0.059 120.452 120.500 -0.177 0.000 3.878 50 R HA -0.139 4.203 4.340 0.004 0.000 0.330 50 R C -0.057 176.231 176.300 -0.021 0.000 1.186 50 R CA 1.027 57.085 56.100 -0.069 0.000 0.885 50 R CB -2.824 27.524 30.300 0.080 0.000 1.377 50 R HN 0.495 nan 8.270 nan 0.000 0.523 51 S N -0.894 114.721 115.700 -0.142 0.000 2.718 51 S HA 0.740 5.213 4.470 0.004 0.000 0.300 51 S C 0.095 174.665 174.600 -0.050 0.000 1.117 51 S CA -0.533 57.642 58.200 -0.042 0.000 1.002 51 S CB 2.798 65.959 63.200 -0.065 0.000 1.092 51 S HN 0.104 nan 8.310 nan 0.000 0.542 52 T N 1.535 116.112 114.554 0.039 0.000 2.893 52 T HA 0.483 4.835 4.350 0.004 0.000 0.293 52 T C -1.692 172.919 174.700 -0.147 0.000 1.027 52 T CA -0.731 61.315 62.100 -0.090 0.000 0.988 52 T CB 1.411 70.147 68.868 -0.220 0.000 1.043 52 T HN 0.637 nan 8.240 nan 0.000 0.461 53 D N 1.660 121.960 120.400 -0.166 0.000 2.198 53 D HA 0.379 5.021 4.640 0.004 0.000 0.245 53 D C -0.896 175.318 176.300 -0.144 0.000 1.079 53 D CA 0.001 54.001 54.000 -0.001 0.000 0.854 53 D CB 1.156 42.011 40.800 0.093 0.000 1.148 53 D HN 0.430 nan 8.370 nan 0.000 0.456 54 Y N 0.306 120.712 120.300 0.176 0.000 2.409 54 Y HA 0.485 5.038 4.550 0.005 0.000 0.343 54 Y C 1.185 177.169 175.900 0.139 0.000 0.973 54 Y CA -0.349 57.838 58.100 0.145 0.000 1.064 54 Y CB 2.089 40.630 38.460 0.136 0.000 1.207 54 Y HN 0.648 nan 8.280 nan 0.000 0.452 55 G N 2.072 111.021 108.800 0.249 0.000 2.698 55 G HA2 -0.319 3.643 3.960 0.004 0.000 0.233 55 G HA3 -0.319 3.643 3.960 0.004 0.000 0.233 55 G C 0.728 175.658 174.900 0.051 0.000 1.352 55 G CA 0.049 45.234 45.100 0.141 0.000 0.879 55 G HN 0.863 nan 8.290 nan 0.000 0.567 56 I N -0.994 119.526 120.570 -0.084 0.000 2.264 56 I HA -0.061 4.112 4.170 0.004 0.000 0.248 56 I C 2.078 177.986 176.117 -0.349 0.000 1.111 56 I CA 2.014 63.147 61.300 -0.278 0.000 1.382 56 I CB -0.143 37.559 38.000 -0.497 0.000 1.060 56 I HN 0.382 nan 8.210 nan 0.000 0.418 57 F N 0.526 120.508 119.950 0.054 0.000 2.695 57 F HA 0.211 4.740 4.527 0.005 0.000 0.303 57 F C 0.784 176.702 175.800 0.196 0.000 1.091 57 F CA -0.396 57.616 58.000 0.019 0.000 1.300 57 F CB -0.244 38.770 39.000 0.023 0.000 1.071 57 F HN 0.005 nan 8.300 nan 0.000 0.578 58 Q N 1.042 121.039 119.800 0.329 0.000 2.453 58 Q HA -0.209 4.133 4.340 0.004 0.000 0.330 58 Q C -0.220 176.069 176.000 0.483 0.000 1.417 58 Q CA 0.551 56.560 55.803 0.343 0.000 0.902 58 Q CB -1.828 27.080 28.738 0.285 0.000 1.154 58 Q HN 0.452 nan 8.270 nan 0.000 0.395 59 I N 1.157 122.015 120.570 0.481 0.000 2.471 59 I HA 0.060 4.233 4.170 0.004 0.000 0.286 59 I C 1.298 177.691 176.117 0.459 0.000 1.079 59 I CA -0.014 61.559 61.300 0.455 0.000 1.398 59 I CB 0.541 38.772 38.000 0.385 0.000 1.403 59 I HN 0.157 nan 8.210 nan 0.000 0.530 60 N N 4.053 123.036 118.700 0.472 0.000 2.497 60 N HA -0.010 4.733 4.740 0.004 0.000 0.271 60 N C 1.056 176.793 175.510 0.378 0.000 1.142 60 N CA -0.033 53.261 53.050 0.406 0.000 0.965 60 N CB 1.245 39.940 38.487 0.347 0.000 1.077 60 N HN 0.710 nan 8.380 nan 0.000 0.462 61 S N 3.482 119.361 115.700 0.299 0.000 2.481 61 S HA -0.111 4.362 4.470 0.004 0.000 0.231 61 S C 1.731 176.320 174.600 -0.018 0.000 0.996 61 S CA 0.424 58.747 58.200 0.206 0.000 0.942 61 S CB -0.013 63.375 63.200 0.314 0.000 0.768 61 S HN 0.707 nan 8.310 nan 0.000 0.520 62 R N -0.166 120.231 120.500 -0.171 0.000 2.115 62 R HA -0.037 4.305 4.340 0.004 0.000 0.230 62 R C 1.059 176.895 176.300 -0.773 0.000 1.111 62 R CA 1.538 57.325 56.100 -0.522 0.000 0.976 62 R CB -0.116 29.718 30.300 -0.777 0.000 0.870 62 R HN 0.611 nan 8.270 nan 0.000 0.445 63 Y N -3.400 116.694 120.300 -0.343 0.000 2.585 63 Y HA 0.164 4.717 4.550 0.004 0.000 0.272 63 Y C 1.212 176.630 175.900 -0.804 0.000 1.119 63 Y CA -0.479 57.183 58.100 -0.731 0.000 1.255 63 Y CB -0.133 37.574 38.460 -1.255 0.000 1.284 63 Y HN 0.009 nan 8.280 nan 0.000 0.499 64 W N 0.127 121.496 121.300 0.114 0.000 2.640 64 W HA 0.279 4.942 4.660 0.004 0.000 0.271 64 W C 0.553 177.076 176.519 0.006 0.000 1.218 64 W CA 0.081 57.455 57.345 0.048 0.000 1.382 64 W CB 0.018 29.519 29.460 0.068 0.000 1.067 64 W HN 0.003 nan 8.180 nan 0.000 0.590 65 c N -0.375 118.332 118.600 0.179 0.000 3.080 65 c HA 0.665 5.237 4.570 0.004 0.000 0.307 65 c C -0.547 173.550 174.090 0.012 0.000 1.311 65 c CA -1.390 54.983 56.329 0.074 0.000 1.533 65 c CB 0.976 43.511 42.510 0.042 0.000 1.970 65 c HN 0.178 nan 8.230 nan 0.000 0.467 66 N N 0.997 119.687 118.700 -0.016 0.000 2.425 66 N HA 0.450 5.193 4.740 0.004 0.000 0.268 66 N C 0.094 175.577 175.510 -0.044 0.000 0.991 66 N CA -0.057 52.981 53.050 -0.019 0.000 0.931 66 N CB 1.007 39.491 38.487 -0.004 0.000 1.130 66 N HN 0.866 nan 8.380 nan 0.000 0.493 67 D N 2.143 122.537 120.400 -0.010 0.000 2.469 67 D HA 0.198 4.840 4.640 0.004 0.000 0.213 67 D C 1.187 177.509 176.300 0.037 0.000 1.135 67 D CA 0.312 54.316 54.000 0.008 0.000 0.834 67 D CB -0.303 40.552 40.800 0.092 0.000 1.009 67 D HN 0.679 nan 8.370 nan 0.000 0.507 68 G N 2.113 110.928 108.800 0.024 0.000 2.412 68 G HA2 -0.451 3.511 3.960 0.004 0.000 0.252 68 G HA3 -0.451 3.511 3.960 0.004 0.000 0.252 68 G C 1.063 175.981 174.900 0.029 0.000 1.038 68 G CA 0.895 46.008 45.100 0.022 0.000 0.628 68 G HN 0.621 nan 8.290 nan 0.000 0.531 69 K N 0.089 120.519 120.400 0.051 0.000 2.358 69 K HA 0.370 4.692 4.320 0.004 0.000 0.197 69 K C 0.143 176.781 176.600 0.063 0.000 1.025 69 K CA 0.571 56.891 56.287 0.055 0.000 1.104 69 K CB 0.367 32.905 32.500 0.064 0.000 0.855 69 K HN 0.226 nan 8.250 nan 0.000 0.531 70 T N 4.075 118.660 114.554 0.052 0.000 2.743 70 T HA 0.269 4.621 4.350 0.004 0.000 0.293 70 T C -2.548 172.144 174.700 -0.013 0.000 0.945 70 T CA -1.474 60.643 62.100 0.028 0.000 1.030 70 T CB 1.286 70.162 68.868 0.014 0.000 0.912 70 T HN 0.043 nan 8.240 nan 0.000 0.483 71 P HA 0.248 nan 4.420 nan 0.000 0.268 71 P C 0.926 178.189 177.300 -0.062 0.000 1.204 71 P CA 0.258 63.341 63.100 -0.029 0.000 0.768 71 P CB 0.306 31.995 31.700 -0.019 0.000 0.842 72 G N 2.009 110.776 108.800 -0.055 0.000 2.390 72 G HA2 -0.077 3.886 3.960 0.004 0.000 0.299 72 G HA3 -0.077 3.886 3.960 0.004 0.000 0.299 72 G C 0.370 175.200 174.900 -0.116 0.000 1.002 72 G CA 0.164 45.223 45.100 -0.069 0.000 0.979 72 G HN 0.818 nan 8.290 nan 0.000 0.513 73 A N -1.217 121.532 122.820 -0.120 0.000 2.282 73 A HA 0.962 5.284 4.320 0.004 0.000 0.319 73 A C 0.566 178.069 177.584 -0.135 0.000 1.121 73 A CA 0.045 51.975 52.037 -0.178 0.000 0.836 73 A CB 1.739 20.647 19.000 -0.154 0.000 1.146 73 A HN 1.850 nan 8.150 nan 0.000 0.494 74 V N -0.838 118.973 119.914 -0.172 0.000 3.166 74 V HA 0.750 4.873 4.120 0.004 0.000 0.317 74 V C -0.377 175.642 176.094 -0.125 0.000 1.136 74 V CA -0.923 61.305 62.300 -0.120 0.000 1.035 74 V CB 2.039 33.797 31.823 -0.109 0.000 1.110 74 V HN 0.807 nan 8.190 nan 0.000 0.450 75 N N 0.536 119.181 118.700 -0.091 0.000 2.844 75 N HA 0.536 5.279 4.740 0.004 0.000 0.268 75 N C 0.573 175.965 175.510 -0.196 0.000 1.574 75 N CA 0.194 53.197 53.050 -0.077 0.000 0.838 75 N CB 0.977 39.462 38.487 -0.004 0.000 1.177 75 N HN 0.996 nan 8.380 nan 0.000 0.495 76 A N 0.408 123.104 122.820 -0.206 0.000 2.019 76 A HA -0.090 4.233 4.320 0.004 0.000 0.219 76 A C 1.906 179.281 177.584 -0.348 0.000 1.164 76 A CA 1.056 52.935 52.037 -0.263 0.000 0.644 76 A CB -0.441 18.486 19.000 -0.122 0.000 0.805 76 A HN 0.649 nan 8.150 nan 0.000 0.449 77 c N -1.654 116.897 118.600 -0.082 0.000 2.562 77 c HA 0.203 4.775 4.570 0.004 0.000 0.266 77 c C 0.626 174.695 174.090 -0.036 0.000 1.382 77 c CA 0.222 56.543 56.329 -0.013 0.000 1.742 77 c CB -1.982 40.607 42.510 0.133 0.000 1.812 77 c HN 0.811 nan 8.230 nan 0.000 0.559 78 H N -1.000 118.122 119.070 0.088 0.000 2.748 78 H HA -0.144 4.415 4.556 0.005 0.000 0.322 78 H C -0.442 174.910 175.328 0.041 0.000 1.208 78 H CA 0.268 56.347 56.048 0.051 0.000 1.151 78 H CB -1.714 28.075 29.762 0.044 0.000 1.505 78 H HN 0.455 nan 8.280 nan 0.000 0.429 79 L N -0.365 120.918 121.223 0.099 0.000 2.415 79 L HA 0.471 4.814 4.340 0.004 0.000 0.256 79 L C 0.235 177.116 176.870 0.019 0.000 1.010 79 L CA -0.963 53.912 54.840 0.059 0.000 0.826 79 L CB 2.195 44.285 42.059 0.052 0.000 1.405 79 L HN 0.204 nan 8.230 nan 0.000 0.410 80 S N -0.483 115.213 115.700 -0.006 0.000 2.545 80 S HA 0.103 4.576 4.470 0.004 0.000 0.275 80 S C 1.041 175.574 174.600 -0.111 0.000 1.299 80 S CA -0.684 57.488 58.200 -0.048 0.000 1.048 80 S CB 1.007 64.185 63.200 -0.036 0.000 0.938 80 S HN 0.709 nan 8.310 nan 0.000 0.496 81 c N 3.579 122.038 118.600 -0.234 0.000 2.409 81 c HA -0.031 4.542 4.570 0.004 0.000 0.284 81 c C 3.005 176.850 174.090 -0.408 0.000 1.354 81 c CA 1.033 57.061 56.329 -0.502 0.000 1.787 81 c CB -1.894 39.907 42.510 -1.181 0.000 1.900 81 c HN 0.996 nan 8.230 nan 0.000 0.520 82 S N 0.971 116.537 115.700 -0.224 0.000 2.400 82 S HA -0.148 4.325 4.470 0.004 0.000 0.232 82 S C 2.044 176.621 174.600 -0.039 0.000 1.025 82 S CA 1.487 59.633 58.200 -0.091 0.000 0.993 82 S CB -0.250 62.923 63.200 -0.045 0.000 0.808 82 S HN 0.655 nan 8.310 nan 0.000 0.478 83 A N 1.015 123.811 122.820 -0.038 0.000 2.019 83 A HA 0.086 4.409 4.320 0.004 0.000 0.219 83 A C 1.856 179.453 177.584 0.021 0.000 1.164 83 A CA 1.138 53.174 52.037 -0.001 0.000 0.644 83 A CB -0.572 18.431 19.000 0.005 0.000 0.805 83 A HN 0.613 nan 8.150 nan 0.000 0.449 84 L N -0.886 120.350 121.223 0.021 0.000 2.612 84 L HA 0.171 4.514 4.340 0.004 0.000 0.230 84 L C 0.873 177.804 176.870 0.102 0.000 1.140 84 L CA 0.037 54.923 54.840 0.077 0.000 0.896 84 L CB -0.111 42.023 42.059 0.125 0.000 1.065 84 L HN 0.308 nan 8.230 nan 0.000 0.447 85 L N -1.039 120.232 121.223 0.080 0.000 2.959 85 L HA 0.229 4.571 4.340 0.004 0.000 0.259 85 L C 0.549 177.457 176.870 0.063 0.000 1.185 85 L CA -0.140 54.756 54.840 0.094 0.000 0.998 85 L CB 0.228 42.356 42.059 0.114 0.000 1.337 85 L HN 0.280 nan 8.230 nan 0.000 0.555 86 Q N 0.076 119.906 119.800 0.051 0.000 2.317 86 Q HA 0.052 4.395 4.340 0.004 0.000 0.229 86 Q C 0.129 176.158 176.000 0.048 0.000 0.984 86 Q CA -0.473 55.353 55.803 0.040 0.000 0.911 86 Q CB 1.339 30.096 28.738 0.033 0.000 1.217 86 Q HN 0.005 nan 8.270 nan 0.000 0.501 87 D N 0.156 120.575 120.400 0.031 0.000 2.183 87 D HA -0.092 4.550 4.640 0.004 0.000 0.203 87 D C 0.149 176.491 176.300 0.071 0.000 0.969 87 D CA 0.881 54.894 54.000 0.022 0.000 0.842 87 D CB 0.069 40.849 40.800 -0.033 0.000 0.957 87 D HN 0.339 nan 8.370 nan 0.000 0.484 88 N N 1.276 120.010 118.700 0.056 0.000 2.420 88 N HA 0.014 4.757 4.740 0.004 0.000 0.262 88 N C 0.907 176.460 175.510 0.072 0.000 1.144 88 N CA -0.087 53.005 53.050 0.069 0.000 0.952 88 N CB 0.733 39.242 38.487 0.035 0.000 1.081 88 N HN 0.132 nan 8.380 nan 0.000 0.480 89 I N 1.436 122.059 120.570 0.088 0.000 3.735 89 I HA 0.163 4.336 4.170 0.004 0.000 0.310 89 I C 1.619 177.737 176.117 0.003 0.000 1.270 89 I CA -0.186 61.130 61.300 0.027 0.000 1.207 89 I CB -0.025 37.939 38.000 -0.060 0.000 1.013 89 I HN 0.323 nan 8.210 nan 0.000 0.452 90 A N 1.982 124.804 122.820 0.004 0.000 1.892 90 A HA -0.240 4.082 4.320 0.004 0.000 0.218 90 A C 1.956 179.531 177.584 -0.015 0.000 1.188 90 A CA 2.371 54.398 52.037 -0.017 0.000 0.631 90 A CB -0.626 18.368 19.000 -0.011 0.000 0.822 90 A HN 0.513 nan 8.150 nan 0.000 0.447 91 D N -0.295 120.110 120.400 0.008 0.000 2.149 91 D HA 0.019 4.662 4.640 0.004 0.000 0.201 91 D C 2.239 178.560 176.300 0.035 0.000 0.972 91 D CA 1.367 55.377 54.000 0.017 0.000 0.835 91 D CB -0.423 40.393 40.800 0.027 0.000 0.966 91 D HN 0.438 nan 8.370 nan 0.000 0.476 92 A N 0.673 123.529 122.820 0.061 0.000 1.933 92 A HA -0.114 4.209 4.320 0.004 0.000 0.218 92 A C 2.507 180.187 177.584 0.160 0.000 1.175 92 A CA 0.986 53.108 52.037 0.141 0.000 0.628 92 A CB -0.638 18.440 19.000 0.131 0.000 0.814 92 A HN 0.135 nan 8.150 nan 0.000 0.444 93 V N -0.326 119.626 119.914 0.063 0.000 2.358 93 V HA -0.191 3.931 4.120 0.004 0.000 0.246 93 V C 3.017 178.967 176.094 -0.239 0.000 1.047 93 V CA 1.786 64.023 62.300 -0.105 0.000 1.035 93 V CB -0.965 30.763 31.823 -0.158 0.000 0.658 93 V HN 0.602 nan 8.190 nan 0.000 0.452 94 A N -1.434 121.298 122.820 -0.147 0.000 1.969 94 A HA -0.265 4.058 4.320 0.004 0.000 0.218 94 A C 2.365 179.878 177.584 -0.119 0.000 1.169 94 A CA 1.925 53.872 52.037 -0.151 0.000 0.635 94 A CB -1.011 17.945 19.000 -0.073 0.000 0.810 94 A HN 0.603 nan 8.150 nan 0.000 0.445 95 c N -0.965 117.598 118.600 -0.061 0.000 2.457 95 c HA 0.239 4.812 4.570 0.004 0.000 0.278 95 c C 3.144 177.160 174.090 -0.123 0.000 1.309 95 c CA 0.907 57.218 56.329 -0.029 0.000 1.735 95 c CB -1.217 41.326 42.510 0.055 0.000 1.992 95 c HN 0.669 nan 8.230 nan 0.000 0.493 96 A N 0.419 123.144 122.820 -0.157 0.000 1.933 96 A HA -0.176 4.147 4.320 0.004 0.000 0.218 96 A C 2.201 179.672 177.584 -0.187 0.000 1.175 96 A CA 1.775 53.687 52.037 -0.209 0.000 0.628 96 A CB -0.562 18.035 19.000 -0.672 0.000 0.814 96 A HN 0.747 nan 8.150 nan 0.000 0.444 97 K N -0.907 119.285 120.400 -0.347 0.000 2.097 97 K HA -0.179 4.144 4.320 0.004 0.000 0.206 97 K C 2.328 178.934 176.600 0.011 0.000 1.049 97 K CA 1.536 57.607 56.287 -0.360 0.000 0.933 97 K CB -0.138 31.880 32.500 -0.803 0.000 0.717 97 K HN 0.358 nan 8.250 nan 0.000 0.442 98 R N 1.348 121.815 120.500 -0.055 0.000 2.073 98 R HA -0.106 4.236 4.340 0.004 0.000 0.234 98 R C 1.903 178.142 176.300 -0.102 0.000 1.134 98 R CA 1.431 57.538 56.100 0.012 0.000 0.952 98 R CB -0.835 29.495 30.300 0.050 0.000 0.850 98 R HN -0.042 nan 8.270 nan 0.000 0.433 99 V N 0.783 120.427 119.914 -0.451 0.000 2.252 99 V HA -0.266 3.857 4.120 0.004 0.000 0.249 99 V C 2.271 178.155 176.094 -0.349 0.000 1.056 99 V CA 2.039 63.780 62.300 -0.931 0.000 1.022 99 V CB -0.737 30.374 31.823 -1.187 0.000 0.641 99 V HN 0.483 nan 8.190 nan 0.000 0.445 100 V N -1.689 118.188 119.914 -0.063 0.000 3.305 100 V HA -0.018 4.104 4.120 0.004 0.000 0.269 100 V C 2.146 178.276 176.094 0.060 0.000 1.157 100 V CA 1.420 63.748 62.300 0.047 0.000 1.157 100 V CB -1.069 30.880 31.823 0.209 0.000 0.772 100 V HN 0.394 nan 8.190 nan 0.000 0.498 101 R N 0.192 120.745 120.500 0.089 0.000 2.276 101 R HA 0.063 4.406 4.340 0.004 0.000 0.203 101 R C 0.189 176.516 176.300 0.045 0.000 1.017 101 R CA 0.378 56.526 56.100 0.080 0.000 1.010 101 R CB 0.002 30.378 30.300 0.127 0.000 0.900 101 R HN 0.557 nan 8.270 nan 0.000 0.469 102 D N -0.287 120.137 120.400 0.041 0.000 2.329 102 D HA 0.062 4.705 4.640 0.004 0.000 0.246 102 D C -1.334 174.960 176.300 -0.010 0.000 1.111 102 D CA -2.011 52.012 54.000 0.039 0.000 0.941 102 D CB 0.990 41.844 40.800 0.090 0.000 1.169 102 D HN -0.115 nan 8.370 nan 0.000 0.441 103 P HA -0.234 nan 4.420 nan 0.000 0.218 103 P C 0.907 178.178 177.300 -0.049 0.000 1.152 103 P CA 1.435 64.516 63.100 -0.032 0.000 0.857 103 P CB 0.383 32.066 31.700 -0.027 0.000 0.787 104 Q N -0.784 118.983 119.800 -0.056 0.000 2.167 104 Q HA 0.026 4.369 4.340 0.004 0.000 0.202 104 Q C 1.556 177.490 176.000 -0.110 0.000 0.970 104 Q CA 0.933 56.693 55.803 -0.072 0.000 0.855 104 Q CB -0.470 28.222 28.738 -0.077 0.000 0.911 104 Q HN 0.315 nan 8.270 nan 0.000 0.438 105 G N 1.149 109.880 108.800 -0.116 0.000 2.550 105 G HA2 -0.376 3.587 3.960 0.004 0.000 0.277 105 G HA3 -0.376 3.587 3.960 0.004 0.000 0.277 105 G C 0.502 175.281 174.900 -0.202 0.000 1.190 105 G CA 0.152 45.161 45.100 -0.153 0.000 0.971 105 G HN 0.345 nan 8.290 nan 0.000 0.559 106 I N 1.630 121.972 120.570 -0.380 0.000 2.567 106 I HA 0.019 4.192 4.170 0.004 0.000 0.257 106 I C 2.629 178.510 176.117 -0.393 0.000 1.184 106 I CA 1.918 62.887 61.300 -0.552 0.000 1.451 106 I CB -0.263 36.965 38.000 -1.287 0.000 1.089 106 I HN 0.492 nan 8.210 nan 0.000 0.441 107 R N 0.237 120.544 120.500 -0.323 0.000 2.293 107 R HA -0.035 4.308 4.340 0.004 0.000 0.219 107 R C 2.238 178.567 176.300 0.048 0.000 1.091 107 R CA 0.827 56.921 56.100 -0.010 0.000 1.004 107 R CB -0.436 29.877 30.300 0.022 0.000 0.865 107 R HN 0.468 nan 8.270 nan 0.000 0.469 108 A N 0.471 123.251 122.820 -0.067 0.000 2.024 108 A HA -0.139 4.183 4.320 0.004 0.000 0.220 108 A C 0.317 177.806 177.584 -0.158 0.000 1.164 108 A CA 0.717 52.633 52.037 -0.202 0.000 0.643 108 A CB -0.175 18.531 19.000 -0.489 0.000 0.806 108 A HN 0.293 nan 8.150 nan 0.000 0.451 109 W N -0.218 121.102 121.300 0.032 0.000 2.316 109 W HA 0.390 5.052 4.660 0.004 0.000 0.308 109 W C 0.587 177.197 176.519 0.151 0.000 1.106 109 W CA -0.813 56.593 57.345 0.102 0.000 1.262 109 W CB 1.278 30.810 29.460 0.119 0.000 1.233 109 W HN -0.052 nan 8.180 nan 0.000 0.447 110 V N 3.716 123.810 119.914 0.300 0.000 2.594 110 V HA -0.304 3.818 4.120 0.004 0.000 0.253 110 V C 2.238 178.445 176.094 0.189 0.000 1.069 110 V CA 2.442 64.867 62.300 0.207 0.000 1.082 110 V CB -0.866 31.034 31.823 0.129 0.000 0.680 110 V HN 0.720 nan 8.190 nan 0.000 0.469 111 A N -0.972 121.988 122.820 0.233 0.000 1.972 111 A HA -0.270 4.053 4.320 0.004 0.000 0.219 111 A C 1.928 179.575 177.584 0.105 0.000 1.169 111 A CA 1.731 53.854 52.037 0.144 0.000 0.635 111 A CB -0.806 18.314 19.000 0.199 0.000 0.810 111 A HN 0.755 nan 8.150 nan 0.000 0.446 112 W N 0.667 122.002 121.300 0.060 0.000 2.358 112 W HA -0.155 4.508 4.660 0.005 0.000 0.303 112 W C 2.212 178.711 176.519 -0.033 0.000 1.208 112 W CA 1.842 59.185 57.345 -0.004 0.000 1.274 112 W CB -0.093 29.375 29.460 0.012 0.000 1.138 112 W HN 0.243 nan 8.180 nan 0.000 0.515 113 R N 0.201 120.745 120.500 0.074 0.000 2.075 113 R HA -0.157 4.186 4.340 0.004 0.000 0.232 113 R C 2.013 178.169 176.300 -0.240 0.000 1.126 113 R CA 1.938 57.973 56.100 -0.108 0.000 0.963 113 R CB -0.674 29.678 30.300 0.088 0.000 0.858 113 R HN 0.160 nan 8.270 nan 0.000 0.435 114 N N 0.317 118.910 118.700 -0.178 0.000 2.142 114 N HA -0.115 4.627 4.740 0.004 0.000 0.186 114 N C 1.194 176.496 175.510 -0.346 0.000 1.023 114 N CA 1.278 54.195 53.050 -0.221 0.000 0.852 114 N CB 0.009 38.389 38.487 -0.179 0.000 0.998 114 N HN 0.298 nan 8.380 nan 0.000 0.424 115 R N -1.141 119.087 120.500 -0.453 0.000 2.476 115 R HA 0.377 4.720 4.340 0.004 0.000 0.276 115 R C 0.759 176.783 176.300 -0.461 0.000 0.941 115 R CA 0.087 55.831 56.100 -0.594 0.000 1.088 115 R CB -0.126 29.454 30.300 -1.200 0.000 1.216 115 R HN 0.190 nan 8.270 nan 0.000 0.533 116 c N 0.260 118.517 118.600 -0.570 0.000 2.544 116 c HA 0.157 4.730 4.570 0.004 0.000 0.475 116 c C 1.175 174.804 174.090 -0.768 0.000 1.360 116 c CA -0.196 55.771 56.329 -0.602 0.000 2.555 116 c CB 0.066 42.112 42.510 -0.773 0.000 3.012 116 c HN 0.458 nan 8.230 nan 0.000 0.552 117 Q N 2.067 121.102 119.800 -1.275 0.000 2.283 117 Q HA -0.026 4.317 4.340 0.004 0.000 0.301 117 Q C -0.061 175.680 176.000 -0.432 0.000 1.063 117 Q CA 1.006 56.184 55.803 -1.042 0.000 0.952 117 Q CB -0.110 28.023 28.738 -1.010 0.000 1.166 117 Q HN 0.675 nan 8.270 nan 0.000 0.381 118 N N 1.650 120.208 118.700 -0.237 0.000 2.725 118 N HA -0.244 4.499 4.740 0.004 0.000 0.249 118 N C -1.104 174.344 175.510 -0.103 0.000 1.103 118 N CA 0.751 53.730 53.050 -0.119 0.000 0.707 118 N CB -0.473 37.954 38.487 -0.100 0.000 1.043 118 N HN 0.551 nan 8.380 nan 0.000 0.553 119 R N -0.009 120.428 120.500 -0.106 0.000 2.892 119 R HA 0.290 4.633 4.340 0.004 0.000 0.265 119 R C -0.796 175.508 176.300 0.006 0.000 1.025 119 R CA -0.914 55.154 56.100 -0.054 0.000 0.982 119 R CB 0.839 31.101 30.300 -0.063 0.000 1.185 119 R HN -0.030 nan 8.270 nan 0.000 0.484 120 D N 1.978 122.393 120.400 0.025 0.000 2.383 120 D HA 0.036 4.678 4.640 0.004 0.000 0.245 120 D C 0.801 177.161 176.300 0.100 0.000 1.263 120 D CA -0.124 53.904 54.000 0.046 0.000 0.936 120 D CB 0.877 41.690 40.800 0.022 0.000 1.053 120 D HN 0.385 nan 8.370 nan 0.000 0.507 121 V N 1.789 121.798 119.914 0.158 0.000 3.633 121 V HA 0.196 4.318 4.120 0.004 0.000 0.283 121 V C 1.953 178.227 176.094 0.299 0.000 1.305 121 V CA -0.025 62.477 62.300 0.336 0.000 1.153 121 V CB -0.502 31.517 31.823 0.326 0.000 0.950 121 V HN 0.259 nan 8.190 nan 0.000 0.432 122 R N 1.772 122.357 120.500 0.141 0.000 2.105 122 R HA -0.225 4.117 4.340 0.004 0.000 0.239 122 R C 2.472 178.809 176.300 0.062 0.000 1.135 122 R CA 2.270 58.429 56.100 0.099 0.000 0.967 122 R CB -0.443 29.889 30.300 0.054 0.000 0.861 122 R HN 0.889 nan 8.270 nan 0.000 0.442 123 Q N -0.460 119.317 119.800 -0.038 0.000 2.197 123 Q HA -0.238 4.105 4.340 0.004 0.000 0.207 123 Q C 1.130 177.037 176.000 -0.155 0.000 0.984 123 Q CA 1.834 57.545 55.803 -0.154 0.000 0.869 123 Q CB -0.521 28.037 28.738 -0.299 0.000 0.906 123 Q HN 0.451 nan 8.270 nan 0.000 0.426 124 Y N 0.896 121.246 120.300 0.083 0.000 2.439 124 Y HA -0.041 4.511 4.550 0.003 0.000 0.292 124 Y C 2.160 178.101 175.900 0.069 0.000 1.130 124 Y CA 1.043 59.202 58.100 0.098 0.000 1.254 124 Y CB 0.336 38.878 38.460 0.137 0.000 1.000 124 Y HN 0.252 nan 8.280 nan 0.000 0.554 125 V N -3.972 116.050 119.914 0.180 0.000 3.477 125 V HA 0.221 4.344 4.120 0.004 0.000 0.297 125 V C 0.318 176.451 176.094 0.065 0.000 1.433 125 V CA -0.383 61.985 62.300 0.113 0.000 1.052 125 V CB -0.082 31.811 31.823 0.117 0.000 0.895 125 V HN -0.071 nan 8.190 nan 0.000 0.438 126 Q N 1.984 121.812 119.800 0.048 0.000 2.311 126 Q HA 0.407 4.750 4.340 0.004 0.000 0.272 126 Q C 1.395 177.406 176.000 0.019 0.000 1.012 126 Q CA 1.338 57.157 55.803 0.026 0.000 0.891 126 Q CB 0.637 29.382 28.738 0.011 0.000 1.201 126 Q HN 0.999 nan 8.270 nan 0.000 0.391 127 G N 1.827 110.637 108.800 0.017 0.000 2.179 127 G HA2 -0.307 3.656 3.960 0.004 0.000 0.260 127 G HA3 -0.307 3.656 3.960 0.004 0.000 0.260 127 G C 0.702 175.609 174.900 0.012 0.000 0.977 127 G CA 0.200 45.307 45.100 0.012 0.000 0.641 127 G HN 0.659 nan 8.290 nan 0.000 0.533 128 c N 0.544 119.154 118.600 0.016 0.000 2.696 128 c HA 0.554 5.127 4.570 0.004 0.000 0.264 128 c C 2.286 176.384 174.090 0.012 0.000 1.288 128 c CA 0.526 56.863 56.329 0.012 0.000 1.717 128 c CB -0.853 41.665 42.510 0.013 0.000 1.893 128 c HN 2.074 nan 8.230 nan 0.000 0.577 129 G N 1.400 110.209 108.800 0.015 0.000 2.198 129 G HA2 -0.157 3.806 3.960 0.004 0.000 0.257 129 G HA3 -0.157 3.806 3.960 0.004 0.000 0.257 129 G C 0.003 174.913 174.900 0.017 0.000 1.042 129 G CA 0.626 45.735 45.100 0.014 0.000 0.791 129 G HN 0.907 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.928 119.914 0.023 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.316 62.300 0.026 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556