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 2qnh_1_g DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.019 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 R N 0.088 120.605 120.500 0.028 0.000 2.905 2 R HA 0.795 5.135 4.340 0.000 0.000 0.260 2 R C -1.050 175.118 176.300 -0.219 0.000 1.086 2 R CA -1.039 54.995 56.100 -0.110 0.000 0.978 2 R CB 1.410 31.590 30.300 -0.200 0.000 1.215 2 R HN 0.550 nan 8.270 nan 0.000 0.480 3 R N 0.275 120.555 120.500 -0.368 0.000 2.500 3 R HA 0.448 4.788 4.340 0.000 0.000 0.275 3 R C -1.122 174.805 176.300 -0.622 0.000 1.051 3 R CA -0.154 55.767 56.100 -0.299 0.000 1.088 3 R CB 0.631 30.838 30.300 -0.156 0.000 1.063 3 R HN 0.576 nan 8.270 nan 0.000 0.511 4 Y N 0.141 120.457 120.300 0.026 0.000 2.513 4 Y HA 0.245 4.795 4.550 0.000 0.000 0.340 4 Y C -0.585 175.332 175.900 0.029 0.000 1.055 4 Y CA -0.918 57.204 58.100 0.037 0.000 1.020 4 Y CB 2.145 40.622 38.460 0.028 0.000 1.301 4 Y HN 0.473 nan 8.280 nan 0.000 0.453 5 E N 1.820 122.165 120.200 0.242 0.000 2.197 5 E HA 0.523 4.873 4.350 0.000 0.000 0.281 5 E C -1.256 175.430 176.600 0.143 0.000 0.995 5 E CA -0.729 55.784 56.400 0.189 0.000 0.808 5 E CB 1.963 31.930 29.700 0.444 0.000 1.093 5 E HN 0.264 nan 8.360 nan 0.000 0.394 6 V N 4.726 124.619 119.914 -0.036 0.000 2.293 6 V HA 0.142 4.262 4.120 0.000 0.000 0.275 6 V C -0.299 175.808 176.094 0.021 0.000 1.021 6 V CA -0.939 61.401 62.300 0.067 0.000 0.815 6 V CB 0.713 32.656 31.823 0.200 0.000 1.025 6 V HN 0.591 nan 8.190 nan 0.000 0.448 7 N N 5.621 124.402 118.700 0.136 0.000 2.444 7 N HA 0.509 5.249 4.740 0.000 0.000 0.271 7 N C -0.675 174.837 175.510 0.005 0.000 1.069 7 N CA -0.077 53.059 53.050 0.143 0.000 0.965 7 N CB 2.179 40.793 38.487 0.212 0.000 1.092 7 N HN 0.509 nan 8.380 nan 0.000 0.476 8 I N 1.787 122.295 120.570 -0.103 0.000 2.509 8 I HA 0.345 4.515 4.170 0.000 0.000 0.293 8 I C -0.582 175.376 176.117 -0.264 0.000 1.020 8 I CA -0.968 60.247 61.300 -0.141 0.000 1.088 8 I CB 2.189 40.114 38.000 -0.126 0.000 1.267 8 I HN 0.005 nan 8.210 nan 0.000 0.430 9 V N 6.830 126.564 119.914 -0.300 0.000 2.447 9 V HA 0.401 4.521 4.120 0.000 0.000 0.292 9 V C -0.582 175.380 176.094 -0.220 0.000 1.021 9 V CA -0.573 61.436 62.300 -0.486 0.000 0.850 9 V CB 1.531 32.894 31.823 -0.765 0.000 1.005 9 V HN 0.500 nan 8.190 nan 0.000 0.426 10 L N 1.424 122.590 121.223 -0.095 0.000 2.341 10 L HA 0.723 5.063 4.340 0.000 0.000 0.267 10 L C 0.094 176.975 176.870 0.018 0.000 1.009 10 L CA -0.815 54.015 54.840 -0.018 0.000 0.819 10 L CB 1.131 43.197 42.059 0.011 0.000 1.323 10 L HN 0.358 nan 8.230 nan 0.000 0.425 11 N N 2.695 121.390 118.700 -0.008 0.000 2.131 11 N HA -0.051 4.690 4.740 0.000 0.000 0.276 11 N C -1.527 173.986 175.510 0.005 0.000 1.295 11 N CA -0.408 52.639 53.050 -0.005 0.000 0.818 11 N CB 0.862 39.338 38.487 -0.018 0.000 1.049 11 N HN 0.644 nan 8.380 nan 0.000 0.484 12 P HA -0.047 nan 4.420 nan 0.000 0.225 12 P C 0.302 177.602 177.300 0.000 0.000 1.156 12 P CA 0.825 63.944 63.100 0.031 0.000 0.787 12 P CB 0.359 32.090 31.700 0.050 0.000 0.802 13 N N 0.118 118.814 118.700 -0.008 0.000 2.521 13 N HA 0.035 4.775 4.740 0.000 0.000 0.188 13 N C 0.668 176.162 175.510 -0.028 0.000 1.146 13 N CA 0.346 53.387 53.050 -0.014 0.000 0.893 13 N CB -0.220 38.261 38.487 -0.010 0.000 0.975 13 N HN 0.310 nan 8.380 nan 0.000 0.451 14 L N 2.019 123.215 121.223 -0.045 0.000 2.367 14 L HA 0.112 4.452 4.340 0.000 0.000 0.275 14 L C 0.151 176.976 176.870 -0.074 0.000 1.129 14 L CA -0.799 54.003 54.840 -0.063 0.000 0.839 14 L CB 0.317 42.324 42.059 -0.087 0.000 1.133 14 L HN -0.024 nan 8.230 nan 0.000 0.453 15 D N 1.158 121.523 120.400 -0.059 0.000 2.363 15 D HA -0.063 4.577 4.640 0.000 0.000 0.240 15 D C 0.847 177.097 176.300 -0.084 0.000 1.236 15 D CA -0.490 53.475 54.000 -0.057 0.000 0.927 15 D CB 0.472 41.249 40.800 -0.038 0.000 1.150 15 D HN 0.542 nan 8.370 nan 0.000 0.458 16 Q N -0.132 119.624 119.800 -0.074 0.000 2.182 16 Q HA -0.320 4.020 4.340 0.000 0.000 0.213 16 Q C 1.717 177.669 176.000 -0.080 0.000 1.000 16 Q CA 2.210 57.964 55.803 -0.082 0.000 0.889 16 Q CB -0.122 28.590 28.738 -0.042 0.000 0.932 16 Q HN 0.501 nan 8.270 nan 0.000 0.415 17 S N -0.659 115.007 115.700 -0.057 0.000 2.362 17 S HA -0.125 4.345 4.470 0.000 0.000 0.221 17 S C 1.743 176.312 174.600 -0.053 0.000 1.032 17 S CA 1.005 59.178 58.200 -0.046 0.000 0.973 17 S CB -0.128 63.053 63.200 -0.031 0.000 0.849 17 S HN 0.443 nan 8.310 nan 0.000 0.465 18 Q N 0.359 120.125 119.800 -0.056 0.000 2.308 18 Q HA -0.133 4.207 4.340 0.000 0.000 0.209 18 Q C 1.991 177.949 176.000 -0.070 0.000 0.985 18 Q CA 1.136 56.906 55.803 -0.055 0.000 0.881 18 Q CB -0.169 28.538 28.738 -0.053 0.000 0.917 18 Q HN 0.569 nan 8.270 nan 0.000 0.443 19 L N -0.690 120.471 121.223 -0.103 0.000 2.068 19 L HA -0.007 4.333 4.340 0.000 0.000 0.204 19 L C 1.926 178.751 176.870 -0.076 0.000 1.076 19 L CA 1.164 55.923 54.840 -0.134 0.000 0.753 19 L CB -0.277 41.624 42.059 -0.262 0.000 0.910 19 L HN 0.193 nan 8.230 nan 0.000 0.439 20 A N -0.697 122.089 122.820 -0.057 0.000 2.239 20 A HA -0.071 4.249 4.320 0.000 0.000 0.209 20 A C 1.814 179.386 177.584 -0.020 0.000 1.171 20 A CA 0.790 52.813 52.037 -0.024 0.000 0.768 20 A CB -0.409 18.581 19.000 -0.017 0.000 0.790 20 A HN 0.483 nan 8.150 nan 0.000 0.478 21 L N -1.672 119.534 121.223 -0.028 0.000 2.463 21 L HA 0.213 4.553 4.340 0.000 0.000 0.219 21 L C 1.711 178.568 176.870 -0.022 0.000 1.088 21 L CA 1.254 56.080 54.840 -0.025 0.000 0.849 21 L CB -0.058 41.984 42.059 -0.028 0.000 1.012 21 L HN 0.218 nan 8.230 nan 0.000 0.468 22 E N -0.156 120.032 120.200 -0.021 0.000 2.127 22 E HA -0.045 4.305 4.350 0.000 0.000 0.191 22 E C 1.924 178.532 176.600 0.013 0.000 0.964 22 E CA 0.470 56.864 56.400 -0.011 0.000 0.832 22 E CB -0.046 29.644 29.700 -0.016 0.000 0.790 22 E HN 0.435 nan 8.360 nan 0.000 0.465 23 K N 1.047 121.464 120.400 0.030 0.000 2.063 23 K HA -0.213 4.107 4.320 0.000 0.000 0.208 23 K C 2.096 178.711 176.600 0.026 0.000 1.048 23 K CA 1.506 57.837 56.287 0.073 0.000 0.928 23 K CB -0.033 32.521 32.500 0.090 0.000 0.713 23 K HN -0.024 nan 8.250 nan 0.000 0.442 24 E N 1.782 121.982 120.200 0.001 0.000 2.012 24 E HA -0.176 4.174 4.350 0.000 0.000 0.197 24 E C 1.711 178.286 176.600 -0.040 0.000 1.007 24 E CA 1.526 57.913 56.400 -0.022 0.000 0.816 24 E CB -0.430 29.257 29.700 -0.022 0.000 0.762 24 E HN 0.302 nan 8.360 nan 0.000 0.451 25 I N 0.604 121.152 120.570 -0.036 0.000 2.800 25 I HA -0.226 3.944 4.170 0.000 0.000 0.266 25 I C 2.174 178.251 176.117 -0.065 0.000 1.249 25 I CA 0.639 61.909 61.300 -0.051 0.000 1.458 25 I CB -0.389 37.586 38.000 -0.042 0.000 1.093 25 I HN 0.175 nan 8.210 nan 0.000 0.466 26 I N 0.354 120.893 120.570 -0.051 0.000 2.162 26 I HA -0.210 3.960 4.170 0.000 0.000 0.238 26 I C 2.067 178.102 176.117 -0.137 0.000 1.076 26 I CA 1.015 62.273 61.300 -0.070 0.000 1.353 26 I CB -0.357 37.637 38.000 -0.010 0.000 1.063 26 I HN 0.235 nan 8.210 nan 0.000 0.408 27 Q N 0.775 120.492 119.800 -0.137 0.000 2.547 27 Q HA -0.100 4.241 4.340 0.000 0.000 0.217 27 Q C 1.613 177.538 176.000 -0.125 0.000 0.978 27 Q CA 0.695 56.406 55.803 -0.154 0.000 0.962 27 Q CB -0.140 28.523 28.738 -0.126 0.000 0.990 27 Q HN 0.513 nan 8.270 nan 0.000 0.538 28 R N -0.036 120.389 120.500 -0.125 0.000 2.098 28 R HA 0.187 4.527 4.340 0.000 0.000 0.203 28 R C 1.950 178.143 176.300 -0.179 0.000 1.166 28 R CA 0.882 56.907 56.100 -0.124 0.000 1.090 28 R CB -0.074 30.165 30.300 -0.102 0.000 0.992 28 R HN 0.137 nan 8.270 nan 0.000 0.477 29 A N 1.061 123.749 122.820 -0.219 0.000 2.067 29 A HA -0.037 4.283 4.320 0.000 0.000 0.219 29 A C 1.956 179.283 177.584 -0.428 0.000 1.158 29 A CA 0.896 52.710 52.037 -0.372 0.000 0.661 29 A CB -0.434 18.375 19.000 -0.319 0.000 0.801 29 A HN 0.296 nan 8.150 nan 0.000 0.452 30 L N -1.028 120.051 121.223 -0.239 0.000 2.007 30 L HA -0.144 4.197 4.340 0.000 0.000 0.205 30 L C 2.515 179.324 176.870 -0.101 0.000 1.073 30 L CA 1.537 56.285 54.840 -0.153 0.000 0.744 30 L CB -0.581 41.381 42.059 -0.161 0.000 0.898 30 L HN 0.404 nan 8.230 nan 0.000 0.435 31 E N 0.202 120.336 120.200 -0.109 0.000 2.265 31 E HA -0.186 4.164 4.350 0.000 0.000 0.196 31 E C 1.687 178.259 176.600 -0.046 0.000 0.996 31 E CA 0.946 57.307 56.400 -0.065 0.000 0.832 31 E CB -0.195 29.465 29.700 -0.067 0.000 0.756 31 E HN 0.572 nan 8.360 nan 0.000 0.491 32 N N -0.315 118.318 118.700 -0.112 0.000 2.453 32 N HA -0.111 4.629 4.740 0.000 0.000 0.183 32 N C 0.341 175.929 175.510 0.129 0.000 1.041 32 N CA 0.530 53.528 53.050 -0.087 0.000 0.900 32 N CB 0.152 38.481 38.487 -0.263 0.000 0.961 32 N HN 0.234 nan 8.380 nan 0.000 0.443 33 Y N -0.254 120.024 120.300 -0.037 0.000 2.722 33 Y HA 0.250 4.800 4.550 0.000 0.000 0.314 33 Y C 1.476 177.357 175.900 -0.031 0.000 1.008 33 Y CA -0.805 57.274 58.100 -0.035 0.000 1.294 33 Y CB 0.692 39.126 38.460 -0.044 0.000 1.231 33 Y HN 0.068 nan 8.280 nan 0.000 0.558 34 G N 1.411 110.279 108.800 0.114 0.000 3.163 34 G HA2 -0.447 3.513 3.960 0.000 0.000 0.227 34 G HA3 -0.447 3.513 3.960 0.000 0.000 0.227 34 G C 0.673 175.593 174.900 0.034 0.000 1.300 34 G CA 0.077 45.212 45.100 0.058 0.000 0.867 34 G HN 1.028 nan 8.290 nan 0.000 0.533 35 A N 0.162 123.006 122.820 0.039 0.000 1.766 35 A HA 0.105 4.425 4.320 0.000 0.000 0.343 35 A C 0.613 178.189 177.584 -0.013 0.000 0.831 35 A CA 2.256 54.295 52.037 0.004 0.000 1.561 35 A CB -0.371 18.608 19.000 -0.034 0.000 0.616 35 A HN 1.620 nan 8.150 nan 0.000 0.191 36 R N 3.428 123.924 120.500 -0.007 0.000 2.472 36 R HA 0.479 4.819 4.340 0.000 0.000 0.294 36 R C -0.353 175.933 176.300 -0.024 0.000 1.243 36 R CA -0.548 55.544 56.100 -0.014 0.000 1.023 36 R CB 0.849 31.150 30.300 0.002 0.000 1.157 36 R HN 0.675 nan 8.270 nan 0.000 0.530 37 V N 2.788 122.670 119.914 -0.053 0.000 3.376 37 V HA 0.067 4.187 4.120 0.000 0.000 0.303 37 V C 0.941 177.010 176.094 -0.042 0.000 1.100 37 V CA -0.101 62.156 62.300 -0.072 0.000 1.126 37 V CB 1.168 32.924 31.823 -0.111 0.000 1.085 37 V HN 0.729 nan 8.190 nan 0.000 0.480 38 E N 1.040 121.211 120.200 -0.049 0.000 2.307 38 E HA 0.244 4.594 4.350 0.000 0.000 0.192 38 E C 0.140 176.743 176.600 0.006 0.000 0.967 38 E CA 0.550 56.944 56.400 -0.010 0.000 1.042 38 E CB 0.221 29.928 29.700 0.012 0.000 1.126 38 E HN 0.843 nan 8.360 nan 0.000 0.484 39 K N -0.451 119.940 120.400 -0.015 0.000 2.367 39 K HA 0.707 5.027 4.320 0.000 0.000 0.272 39 K C -1.100 175.486 176.600 -0.024 0.000 1.046 39 K CA -0.883 55.433 56.287 0.048 0.000 0.895 39 K CB 2.173 34.772 32.500 0.166 0.000 1.512 39 K HN -0.031 nan 8.250 nan 0.000 0.433 40 V N 0.391 120.390 119.914 0.141 0.000 2.777 40 V HA 0.343 4.463 4.120 0.000 0.000 0.306 40 V C -1.732 174.597 176.094 0.391 0.000 1.112 40 V CA -0.351 62.059 62.300 0.184 0.000 0.917 40 V CB 1.980 33.923 31.823 0.200 0.000 1.018 40 V HN 0.794 nan 8.190 nan 0.000 0.426 41 E N 4.069 124.652 120.200 0.639 0.000 2.195 41 E HA 0.514 4.864 4.350 0.000 0.000 0.271 41 E C -0.994 175.733 176.600 0.212 0.000 0.923 41 E CA -0.527 56.117 56.400 0.407 0.000 0.790 41 E CB 2.391 32.282 29.700 0.318 0.000 1.155 41 E HN 0.733 nan 8.360 nan 0.000 0.402 42 E N 4.078 124.337 120.200 0.098 0.000 3.117 42 E HA 0.068 4.419 4.350 0.000 0.000 0.262 42 E C 0.329 176.888 176.600 -0.069 0.000 1.202 42 E CA -0.186 56.220 56.400 0.010 0.000 0.853 42 E CB 0.223 29.962 29.700 0.065 0.000 1.426 42 E HN 0.378 nan 8.360 nan 0.000 0.387 43 L N 1.621 122.796 121.223 -0.080 0.000 2.447 43 L HA 0.061 4.401 4.340 0.000 0.000 0.225 43 L C 1.361 178.107 176.870 -0.205 0.000 1.148 43 L CA 1.794 56.567 54.840 -0.113 0.000 0.808 43 L CB -2.507 39.485 42.059 -0.111 0.000 0.928 43 L HN 0.680 nan 8.230 nan 0.000 0.448 44 G N -0.001 108.526 108.800 -0.456 0.000 2.645 44 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 44 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 44 G C -0.006 174.538 174.900 -0.594 0.000 1.322 44 G CA -0.244 44.264 45.100 -0.987 0.000 0.898 44 G HN 0.211 nan 8.290 nan 0.000 0.573 45 L N 0.291 121.380 121.223 -0.222 0.000 2.605 45 L HA 0.163 4.503 4.340 0.000 0.000 0.296 45 L C 1.364 178.254 176.870 0.033 0.000 1.255 45 L CA 0.828 55.725 54.840 0.095 0.000 0.879 45 L CB -0.100 42.076 42.059 0.194 0.000 1.124 45 L HN 0.634 nan 8.230 nan 0.000 0.507 46 R N 2.575 123.134 120.500 0.099 0.000 2.774 46 R HA 0.473 4.813 4.340 0.000 0.000 0.272 46 R C -1.101 175.205 176.300 0.009 0.000 1.000 46 R CA -1.230 54.852 56.100 -0.030 0.000 0.906 46 R CB 1.797 31.915 30.300 -0.303 0.000 1.227 46 R HN 0.428 nan 8.270 nan 0.000 0.468 47 R N 2.605 123.077 120.500 -0.047 0.000 2.205 47 R HA 0.263 4.603 4.340 0.000 0.000 0.342 47 R C 0.370 176.655 176.300 -0.025 0.000 1.058 47 R CA -0.216 55.873 56.100 -0.017 0.000 0.904 47 R CB -0.171 30.115 30.300 -0.024 0.000 1.089 47 R HN 0.469 nan 8.270 nan 0.000 0.471 48 L N 0.765 122.001 121.223 0.021 0.000 2.718 48 L HA 0.347 4.687 4.340 0.000 0.000 0.152 48 L C 1.518 178.410 176.870 0.037 0.000 1.375 48 L CA 0.314 55.175 54.840 0.034 0.000 2.008 48 L CB -0.136 41.957 42.059 0.056 0.000 2.549 48 L HN 0.613 nan 8.230 nan 0.000 0.557 49 A N -1.621 121.238 122.820 0.065 0.000 1.780 49 A HA 0.231 4.551 4.320 0.000 0.000 0.178 49 A C -0.528 177.149 177.584 0.154 0.000 2.054 49 A CA -0.029 52.078 52.037 0.117 0.000 1.289 49 A CB -0.471 18.636 19.000 0.178 0.000 0.942 49 A HN 0.507 nan 8.150 nan 0.000 0.659 50 Y N 2.133 122.450 120.300 0.028 0.000 2.316 50 Y HA 0.629 5.179 4.550 0.000 0.000 0.331 50 Y C -2.428 173.490 175.900 0.030 0.000 1.083 50 Y CA -4.143 53.972 58.100 0.025 0.000 1.206 50 Y CB -0.781 37.692 38.460 0.022 0.000 1.195 50 Y HN 0.209 nan 8.280 nan 0.000 0.497 51 P HA -0.019 nan 4.420 nan 0.000 0.259 51 P C -0.736 176.498 177.300 -0.111 0.000 1.155 51 P CA 0.794 63.874 63.100 -0.032 0.000 0.759 51 P CB 0.568 32.285 31.700 0.028 0.000 0.753 52 I N 1.610 122.118 120.570 -0.103 0.000 2.468 52 I HA 0.382 4.552 4.170 0.000 0.000 0.284 52 I C 0.351 176.438 176.117 -0.050 0.000 1.038 52 I CA -0.946 60.291 61.300 -0.104 0.000 1.083 52 I CB 1.583 39.499 38.000 -0.140 0.000 1.223 52 I HN 0.496 nan 8.210 nan 0.000 0.443 53 A N 5.952 128.752 122.820 -0.033 0.000 2.739 53 A HA -0.227 4.093 4.320 0.000 0.000 0.296 53 A C 1.335 178.913 177.584 -0.010 0.000 1.488 53 A CA 1.214 53.240 52.037 -0.018 0.000 0.746 53 A CB -1.310 17.678 19.000 -0.019 0.000 1.047 53 A HN 0.892 nan 8.150 nan 0.000 0.477 54 K N -2.061 118.336 120.400 -0.006 0.000 3.517 54 K HA -0.230 4.090 4.320 0.000 0.000 0.320 54 K C -0.055 176.545 176.600 0.001 0.000 0.769 54 K CA 1.954 58.241 56.287 0.000 0.000 1.397 54 K CB -1.887 30.615 32.500 0.002 0.000 1.376 54 K HN 0.858 nan 8.250 nan 0.000 0.456 55 D N 2.588 122.986 120.400 -0.002 0.000 2.304 55 D HA 0.173 4.813 4.640 0.000 0.000 0.250 55 D C -1.877 174.423 176.300 -0.000 0.000 1.107 55 D CA -1.288 52.714 54.000 0.003 0.000 0.885 55 D CB 1.218 42.022 40.800 0.007 0.000 1.192 55 D HN 0.036 nan 8.370 nan 0.000 0.436 56 P HA 0.178 nan 4.420 nan 0.000 0.231 56 P C -0.910 176.406 177.300 0.028 0.000 1.833 56 P CA -0.073 63.034 63.100 0.011 0.000 1.023 56 P CB 0.475 32.185 31.700 0.016 0.000 1.643 57 Q N -0.467 119.356 119.800 0.038 0.000 2.353 57 Q HA 0.664 5.004 4.340 0.000 0.000 0.275 57 Q C -0.803 175.253 176.000 0.093 0.000 1.029 57 Q CA -0.806 55.041 55.803 0.074 0.000 0.848 57 Q CB 2.649 31.430 28.738 0.071 0.000 1.390 57 Q HN 0.159 nan 8.270 nan 0.000 0.401 58 G N 0.913 109.812 108.800 0.166 0.000 2.732 58 G HA2 0.375 4.335 3.960 0.000 0.000 0.295 58 G HA3 0.375 4.335 3.960 0.000 0.000 0.295 58 G C -2.017 173.024 174.900 0.234 0.000 1.456 58 G CA -0.425 44.758 45.100 0.139 0.000 1.050 58 G HN 0.510 nan 8.290 nan 0.000 0.525 59 Y N 2.626 122.948 120.300 0.037 0.000 2.537 59 Y HA 0.476 5.026 4.550 0.000 0.000 0.339 59 Y C -0.589 175.318 175.900 0.012 0.000 1.066 59 Y CA -0.396 57.744 58.100 0.066 0.000 1.357 59 Y CB 0.152 38.621 38.460 0.014 0.000 1.175 59 Y HN 0.322 nan 8.280 nan 0.000 0.525 60 F N 6.750 126.475 119.950 -0.375 0.000 2.404 60 F HA 0.492 5.019 4.527 0.000 0.000 0.345 60 F C -0.509 175.112 175.800 -0.299 0.000 1.110 60 F CA -0.336 57.515 58.000 -0.248 0.000 1.130 60 F CB 0.731 39.624 39.000 -0.177 0.000 1.129 60 F HN 0.308 nan 8.300 nan 0.000 0.500 61 L N 2.324 123.503 121.223 -0.074 0.000 2.371 61 L HA 0.538 4.878 4.340 0.000 0.000 0.262 61 L C -1.483 175.341 176.870 -0.077 0.000 1.006 61 L CA -0.898 53.872 54.840 -0.116 0.000 0.818 61 L CB 2.519 44.461 42.059 -0.194 0.000 1.354 61 L HN 0.671 nan 8.230 nan 0.000 0.415 62 W N 1.274 122.350 121.300 -0.373 0.000 3.127 62 W HA 0.668 5.329 4.660 0.000 0.000 0.330 62 W C -1.896 174.395 176.519 -0.380 0.000 1.187 62 W CA -0.548 56.623 57.345 -0.291 0.000 1.198 62 W CB 1.358 30.768 29.460 -0.084 0.000 1.408 62 W HN 0.209 nan 8.180 nan 0.000 0.529 63 Y N 1.739 121.498 120.300 -0.902 0.000 2.677 63 Y HA 0.391 4.941 4.550 0.000 0.000 0.334 63 Y C -0.044 175.055 175.900 -1.335 0.000 1.154 63 Y CA -1.376 56.180 58.100 -0.907 0.000 1.070 63 Y CB 2.173 40.397 38.460 -0.393 0.000 1.294 63 Y HN 0.475 nan 8.280 nan 0.000 0.475 64 Q N 1.458 120.887 119.800 -0.618 0.000 2.248 64 Q HA 0.385 4.725 4.340 0.000 0.000 0.324 64 Q C -1.467 174.462 176.000 -0.117 0.000 0.867 64 Q CA -0.247 55.335 55.803 -0.368 0.000 1.101 64 Q CB 0.770 29.302 28.738 -0.344 0.000 1.328 64 Q HN 0.584 nan 8.270 nan 0.000 0.408 65 V N -1.408 118.462 119.914 -0.074 0.000 2.655 65 V HA 0.277 4.397 4.120 0.000 0.000 0.300 65 V C 0.078 176.215 176.094 0.072 0.000 1.044 65 V CA -0.268 62.017 62.300 -0.024 0.000 1.095 65 V CB 1.232 33.021 31.823 -0.055 0.000 0.952 65 V HN 0.395 nan 8.190 nan 0.000 0.485 66 E N 4.897 125.130 120.200 0.056 0.000 2.313 66 E HA 0.725 5.075 4.350 0.000 0.000 0.272 66 E C -0.409 176.265 176.600 0.123 0.000 1.038 66 E CA -0.668 55.788 56.400 0.094 0.000 0.863 66 E CB 1.250 30.973 29.700 0.039 0.000 1.060 66 E HN 0.924 nan 8.360 nan 0.000 0.402 67 M N 0.931 120.652 119.600 0.202 0.000 2.694 67 M HA 0.422 4.902 4.480 0.000 0.000 0.276 67 M C -2.849 173.547 176.300 0.160 0.000 1.167 67 M CA -1.937 53.451 55.300 0.147 0.000 0.849 67 M CB 1.525 34.183 32.600 0.097 0.000 1.705 67 M HN 0.081 nan 8.290 nan 0.000 0.504 68 P HA 0.059 nan 4.420 nan 0.000 0.264 68 P C -0.302 177.017 177.300 0.032 0.000 1.183 68 P CA 0.334 63.458 63.100 0.039 0.000 0.763 68 P CB 0.506 32.197 31.700 -0.014 0.000 0.807 69 E N 2.572 122.806 120.200 0.057 0.000 2.026 69 E HA -0.236 4.114 4.350 0.000 0.000 0.206 69 E C 0.986 177.582 176.600 -0.007 0.000 1.028 69 E CA 1.710 58.146 56.400 0.061 0.000 0.845 69 E CB -0.412 29.318 29.700 0.050 0.000 0.772 69 E HN 0.636 nan 8.360 nan 0.000 0.462 70 D N -0.152 120.229 120.400 -0.032 0.000 2.324 70 D HA -0.041 4.599 4.640 0.000 0.000 0.235 70 D C 1.238 177.473 176.300 -0.109 0.000 1.095 70 D CA 0.198 54.164 54.000 -0.057 0.000 0.871 70 D CB 0.102 40.875 40.800 -0.044 0.000 0.906 70 D HN 0.083 nan 8.370 nan 0.000 0.522 71 R N 0.039 120.448 120.500 -0.152 0.000 2.373 71 R HA 0.125 4.466 4.340 0.000 0.000 0.221 71 R C 2.036 178.197 176.300 -0.231 0.000 0.893 71 R CA -0.049 55.896 56.100 -0.259 0.000 1.049 71 R CB 0.505 30.562 30.300 -0.405 0.000 1.119 71 R HN -0.019 nan 8.270 nan 0.000 0.535 72 V N 2.291 122.095 119.914 -0.184 0.000 2.311 72 V HA -0.424 3.696 4.120 0.000 0.000 0.259 72 V C 1.874 177.884 176.094 -0.140 0.000 1.086 72 V CA 2.092 64.268 62.300 -0.207 0.000 1.078 72 V CB -0.540 31.138 31.823 -0.241 0.000 0.668 72 V HN 0.382 nan 8.190 nan 0.000 0.452 73 N N 0.318 118.952 118.700 -0.111 0.000 2.022 73 N HA -0.182 4.558 4.740 0.000 0.000 0.194 73 N C 1.516 176.994 175.510 -0.053 0.000 1.057 73 N CA 2.003 55.010 53.050 -0.071 0.000 0.849 73 N CB -0.781 37.670 38.487 -0.060 0.000 1.044 73 N HN 0.582 nan 8.380 nan 0.000 0.424 74 D N 1.201 121.549 120.400 -0.087 0.000 2.242 74 D HA -0.197 4.443 4.640 0.000 0.000 0.190 74 D C 1.890 178.264 176.300 0.123 0.000 1.012 74 D CA 0.736 54.715 54.000 -0.035 0.000 0.875 74 D CB -0.257 40.403 40.800 -0.234 0.000 0.922 74 D HN 0.122 nan 8.370 nan 0.000 0.448 75 L N 0.500 121.813 121.223 0.150 0.000 2.017 75 L HA -0.152 4.188 4.340 0.000 0.000 0.208 75 L C 2.310 179.230 176.870 0.082 0.000 1.073 75 L CA 1.887 56.852 54.840 0.208 0.000 0.745 75 L CB -1.208 40.954 42.059 0.172 0.000 0.894 75 L HN 0.104 nan 8.230 nan 0.000 0.432 76 A N 1.016 123.856 122.820 0.034 0.000 1.896 76 A HA -0.317 4.003 4.320 0.000 0.000 0.220 76 A C 2.208 179.805 177.584 0.022 0.000 1.206 76 A CA 2.640 54.687 52.037 0.017 0.000 0.647 76 A CB -0.677 18.324 19.000 0.001 0.000 0.828 76 A HN 0.652 nan 8.150 nan 0.000 0.455 77 R N -0.607 119.909 120.500 0.027 0.000 2.073 77 R HA -0.115 4.225 4.340 0.000 0.000 0.234 77 R C 1.784 178.098 176.300 0.023 0.000 1.134 77 R CA 1.544 57.658 56.100 0.023 0.000 0.952 77 R CB -0.616 29.698 30.300 0.024 0.000 0.850 77 R HN 0.433 nan 8.270 nan 0.000 0.433 78 E N 0.445 120.667 120.200 0.037 0.000 2.501 78 E HA -0.051 4.299 4.350 0.000 0.000 0.203 78 E C 1.181 177.781 176.600 0.001 0.000 1.072 78 E CA 0.650 57.060 56.400 0.018 0.000 0.885 78 E CB 0.070 29.780 29.700 0.016 0.000 0.813 78 E HN 0.407 nan 8.360 nan 0.000 0.556 79 L N -1.264 119.963 121.223 0.008 0.000 2.515 79 L HA 0.157 4.497 4.340 0.000 0.000 0.202 79 L C 1.828 178.698 176.870 -0.000 0.000 1.056 79 L CA -0.054 54.788 54.840 0.003 0.000 0.847 79 L CB -0.046 42.020 42.059 0.011 0.000 1.131 79 L HN -0.078 nan 8.230 nan 0.000 0.484 80 R N 0.637 121.138 120.500 0.002 0.000 2.316 80 R HA -0.115 4.225 4.340 0.000 0.000 0.232 80 R C 1.846 178.144 176.300 -0.003 0.000 1.137 80 R CA 0.940 57.039 56.100 -0.001 0.000 1.012 80 R CB -0.641 29.660 30.300 0.002 0.000 0.859 80 R HN 0.386 nan 8.270 nan 0.000 0.474 81 I N 1.091 121.659 120.570 -0.003 0.000 2.036 81 I HA -0.244 3.926 4.170 0.000 0.000 0.231 81 I C 1.095 177.207 176.117 -0.008 0.000 1.044 81 I CA 0.995 62.291 61.300 -0.005 0.000 1.315 81 I CB -0.352 37.644 38.000 -0.007 0.000 1.051 81 I HN 0.054 nan 8.210 nan 0.000 0.391 82 R N 2.362 122.856 120.500 -0.011 0.000 2.538 82 R HA -0.117 4.223 4.340 0.000 0.000 0.273 82 R C 0.724 177.016 176.300 -0.013 0.000 0.967 82 R CA 0.347 56.439 56.100 -0.013 0.000 1.101 82 R CB -0.147 30.144 30.300 -0.015 0.000 0.908 82 R HN 0.381 nan 8.270 nan 0.000 0.411 83 D N 2.112 122.504 120.400 -0.013 0.000 2.117 83 D HA -0.144 4.496 4.640 0.000 0.000 0.197 83 D C 1.242 177.532 176.300 -0.015 0.000 0.987 83 D CA 1.239 55.231 54.000 -0.013 0.000 0.829 83 D CB 0.012 40.805 40.800 -0.012 0.000 0.961 83 D HN 0.475 nan 8.370 nan 0.000 0.460 84 N N 0.752 119.441 118.700 -0.018 0.000 2.062 84 N HA -0.066 4.674 4.740 0.000 0.000 0.191 84 N C 0.630 176.127 175.510 -0.023 0.000 1.042 84 N CA 0.341 53.379 53.050 -0.021 0.000 0.845 84 N CB -0.341 38.131 38.487 -0.024 0.000 1.024 84 N HN 0.053 nan 8.380 nan 0.000 0.424 85 V N 2.863 122.764 119.914 -0.021 0.000 2.720 85 V HA -0.086 4.034 4.120 0.000 0.000 0.307 85 V C 1.574 177.651 176.094 -0.028 0.000 1.071 85 V CA 0.651 62.937 62.300 -0.023 0.000 1.199 85 V CB 0.695 32.510 31.823 -0.015 0.000 0.900 85 V HN 0.344 nan 8.190 nan 0.000 0.494 86 R N 3.728 124.204 120.500 -0.041 0.000 2.194 86 R HA 0.378 4.718 4.340 0.000 0.000 0.194 86 R C 0.484 176.760 176.300 -0.041 0.000 0.985 86 R CA -0.060 56.015 56.100 -0.042 0.000 1.104 86 R CB 0.627 30.896 30.300 -0.052 0.000 1.092 86 R HN 0.549 nan 8.270 nan 0.000 0.555 87 R N 0.366 120.831 120.500 -0.058 0.000 2.781 87 R HA 0.613 4.953 4.340 0.000 0.000 0.269 87 R C -1.514 174.758 176.300 -0.047 0.000 1.025 87 R CA -0.833 55.239 56.100 -0.046 0.000 0.914 87 R CB 3.047 33.316 30.300 -0.052 0.000 1.236 87 R HN -0.177 nan 8.270 nan 0.000 0.465 88 V N 1.972 121.874 119.914 -0.019 0.000 2.766 88 V HA 0.235 4.355 4.120 0.000 0.000 0.286 88 V C -0.863 175.244 176.094 0.021 0.000 1.237 88 V CA -0.515 61.785 62.300 0.000 0.000 0.934 88 V CB 1.818 33.652 31.823 0.018 0.000 1.068 88 V HN 0.719 nan 8.190 nan 0.000 0.451 89 M N 5.147 124.770 119.600 0.038 0.000 2.472 89 M HA 0.823 5.303 4.480 0.000 0.000 0.331 89 M C -1.651 174.696 176.300 0.078 0.000 1.170 89 M CA -0.592 54.741 55.300 0.056 0.000 1.009 89 M CB 2.061 34.702 32.600 0.069 0.000 1.672 89 M HN 0.408 nan 8.290 nan 0.000 0.453 90 V N 5.268 125.224 119.914 0.072 0.000 2.376 90 V HA 0.399 4.519 4.120 0.000 0.000 0.287 90 V C -0.606 175.579 176.094 0.152 0.000 1.015 90 V CA -0.767 61.590 62.300 0.096 0.000 0.834 90 V CB 1.387 33.215 31.823 0.008 0.000 1.001 90 V HN 0.709 nan 8.190 nan 0.000 0.428 91 V N 2.369 122.405 119.914 0.204 0.000 2.394 91 V HA 0.543 4.663 4.120 0.000 0.000 0.282 91 V C 0.230 176.483 176.094 0.264 0.000 1.031 91 V CA -1.290 61.136 62.300 0.211 0.000 0.881 91 V CB 0.893 32.823 31.823 0.179 0.000 0.982 91 V HN 0.772 nan 8.190 nan 0.000 0.451 92 K N 2.379 122.922 120.400 0.239 0.000 2.550 92 K HA 0.014 4.334 4.320 0.000 0.000 0.280 92 K C 0.748 177.378 176.600 0.051 0.000 0.987 92 K CA 0.392 56.729 56.287 0.083 0.000 1.048 92 K CB 0.321 32.826 32.500 0.008 0.000 0.879 92 K HN 0.843 nan 8.250 nan 0.000 0.491 93 S N 3.235 118.920 115.700 -0.024 0.000 2.643 93 S HA -0.064 4.406 4.470 0.000 0.000 0.329 93 S C -0.271 174.353 174.600 0.039 0.000 1.193 93 S CA 0.016 58.245 58.200 0.048 0.000 1.293 93 S CB -0.168 63.041 63.200 0.015 0.000 1.205 93 S HN 0.324 nan 8.310 nan 0.000 0.550 94 Q N 2.780 122.625 119.800 0.075 0.000 2.222 94 Q HA 0.309 4.649 4.340 0.000 0.000 0.252 94 Q C -0.181 175.855 176.000 0.061 0.000 0.926 94 Q CA -0.757 55.081 55.803 0.058 0.000 0.899 94 Q CB 1.034 29.811 28.738 0.065 0.000 1.250 94 Q HN 0.588 nan 8.270 nan 0.000 0.441 95 E N 2.755 122.986 120.200 0.052 0.000 2.418 95 E HA 0.047 4.397 4.350 0.000 0.000 0.261 95 E C -2.094 174.555 176.600 0.082 0.000 1.070 95 E CA -0.770 55.666 56.400 0.061 0.000 0.931 95 E CB 0.291 30.025 29.700 0.056 0.000 0.954 95 E HN 0.283 nan 8.360 nan 0.000 0.439 96 P HA 0.163 nan 4.420 nan 0.000 0.283 96 P C -1.438 175.933 177.300 0.120 0.000 1.412 96 P CA -0.274 62.868 63.100 0.071 0.000 0.912 96 P CB -0.060 31.656 31.700 0.027 0.000 1.132 97 F N 4.743 124.689 119.950 -0.005 0.000 2.361 97 F HA 0.331 4.858 4.527 0.000 0.000 0.364 97 F C -0.291 175.504 175.800 -0.009 0.000 1.117 97 F CA -0.955 57.041 58.000 -0.005 0.000 1.071 97 F CB 0.681 39.680 39.000 -0.002 0.000 1.188 97 F HN 0.119 nan 8.300 nan 0.000 0.464 98 L N 4.837 125.668 121.223 -0.654 0.000 2.488 98 L HA 0.792 5.132 4.340 0.000 0.000 0.249 98 L C -0.149 176.218 176.870 -0.839 0.000 1.151 98 L CA -1.192 53.318 54.840 -0.551 0.000 0.806 98 L CB 0.899 42.762 42.059 -0.326 0.000 1.261 98 L HN 0.693 nan 8.230 nan 0.000 0.484 99 A N 1.041 123.613 122.820 -0.413 0.000 2.538 99 A HA 0.479 4.799 4.320 0.000 0.000 0.293 99 A C -0.381 177.117 177.584 -0.144 0.000 1.065 99 A CA -0.309 51.563 52.037 -0.275 0.000 0.936 99 A CB 0.361 19.271 19.000 -0.151 0.000 1.481 99 A HN 0.865 nan 8.150 nan 0.000 0.394 100 N N -0.281 118.345 118.700 -0.122 0.000 3.811 100 N HA 0.221 4.961 4.740 0.000 0.000 0.113 100 N C -0.432 175.035 175.510 -0.072 0.000 0.852 100 N CA 0.523 53.526 53.050 -0.079 0.000 3.278 100 N CB -0.435 38.008 38.487 -0.073 0.000 1.208 100 N HN 1.197 nan 8.380 nan 0.000 0.814 101 A N 0.000 122.776 122.820 -0.073 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 101 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486