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 2z15_1_A DATA FIRST_RESID 8 DATA SEQUENCE SGMQLEIQVA LNFIISYLYN KLPRRRVNIF GEELERLLKK KYEGHWYPEK DATA SEQUENCE PYKGSGFRCI HIGEKVDPVI EQASKESGLD IDDVRGNLPQ DLSVWIDPFE DATA SEQUENCE VSYQIGEKGP VKVLYVDDN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.579 174.600 -0.035 0.000 1.055 8 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 8 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 9 G N 0.775 109.550 108.800 -0.042 0.000 2.479 9 G HA2 0.055 4.015 3.960 -0.000 0.000 0.220 9 G HA3 0.055 4.015 3.960 -0.000 0.000 0.220 9 G C 1.078 175.905 174.900 -0.122 0.000 1.115 9 G CA 1.423 46.519 45.100 -0.007 0.000 0.757 9 G HN 0.666 nan 8.290 nan 0.000 0.560 10 M N -2.081 117.303 119.600 -0.360 0.000 1.957 10 M HA 0.216 4.696 4.480 -0.000 0.000 0.281 10 M C 2.125 178.199 176.300 -0.377 0.000 1.076 10 M CA 0.356 55.214 55.300 -0.737 0.000 1.083 10 M CB 0.299 32.230 32.600 -1.116 0.000 1.933 10 M HN 0.170 nan 8.290 nan 0.000 0.667 11 Q N 1.432 121.082 119.800 -0.250 0.000 2.045 11 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 11 Q C 1.765 177.687 176.000 -0.130 0.000 0.991 11 Q CA 2.775 58.478 55.803 -0.167 0.000 0.851 11 Q CB -0.621 28.042 28.738 -0.124 0.000 0.911 11 Q HN 0.557 nan 8.270 nan 0.000 0.418 12 L N 0.592 121.741 121.223 -0.124 0.000 1.989 12 L HA -0.193 4.146 4.340 -0.000 0.000 0.211 12 L C 1.893 178.661 176.870 -0.170 0.000 1.071 12 L CA 2.335 57.084 54.840 -0.153 0.000 0.749 12 L CB -0.702 41.242 42.059 -0.191 0.000 0.890 12 L HN 0.296 nan 8.230 nan 0.000 0.431 13 E N -0.191 119.947 120.200 -0.104 0.000 2.058 13 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 13 E C 2.210 178.847 176.600 0.062 0.000 0.997 13 E CA 2.041 58.456 56.400 0.026 0.000 0.801 13 E CB -0.322 29.548 29.700 0.282 0.000 0.746 13 E HN 0.572 nan 8.360 nan 0.000 0.450 14 I N 0.776 121.357 120.570 0.019 0.000 2.286 14 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 14 I C 2.343 178.459 176.117 -0.001 0.000 1.115 14 I CA 0.895 62.203 61.300 0.013 0.000 1.392 14 I CB -0.240 37.712 38.000 -0.081 0.000 1.065 14 I HN 0.154 nan 8.210 nan 0.000 0.418 15 Q N 0.343 120.124 119.800 -0.032 0.000 2.084 15 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 15 Q C 2.507 178.518 176.000 0.019 0.000 0.978 15 Q CA 1.408 57.199 55.803 -0.020 0.000 0.844 15 Q CB -0.587 28.125 28.738 -0.045 0.000 0.898 15 Q HN 0.392 nan 8.270 nan 0.000 0.426 16 V N 1.116 121.035 119.914 0.009 0.000 2.287 16 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 16 V C 2.393 178.573 176.094 0.143 0.000 1.053 16 V CA 1.928 64.265 62.300 0.061 0.000 1.027 16 V CB -1.133 30.712 31.823 0.037 0.000 0.646 16 V HN 0.354 nan 8.190 nan 0.000 0.447 17 A N -0.565 122.344 122.820 0.150 0.000 1.902 17 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 17 A C 2.234 179.938 177.584 0.200 0.000 1.181 17 A CA 1.772 53.931 52.037 0.203 0.000 0.623 17 A CB -0.536 18.573 19.000 0.183 0.000 0.818 17 A HN 0.496 nan 8.150 nan 0.000 0.443 18 L N -0.636 120.656 121.223 0.116 0.000 2.046 18 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 18 L C 2.537 179.476 176.870 0.115 0.000 1.077 18 L CA 1.769 56.660 54.840 0.085 0.000 0.747 18 L CB -0.569 41.506 42.059 0.028 0.000 0.896 18 L HN 0.597 nan 8.230 nan 0.000 0.432 19 N N 0.067 118.844 118.700 0.129 0.000 2.069 19 N HA -0.292 4.448 4.740 -0.000 0.000 0.191 19 N C 1.803 177.407 175.510 0.155 0.000 1.031 19 N CA 1.492 54.625 53.050 0.139 0.000 0.852 19 N CB -0.234 38.328 38.487 0.125 0.000 1.018 19 N HN 0.234 nan 8.380 nan 0.000 0.423 20 F N 0.852 120.834 119.950 0.053 0.000 2.102 20 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 20 F C 1.873 177.732 175.800 0.098 0.000 1.105 20 F CA 1.272 59.294 58.000 0.035 0.000 1.239 20 F CB -0.370 38.631 39.000 0.002 0.000 0.991 20 F HN 0.104 nan 8.300 nan 0.000 0.474 21 I N 1.013 121.568 120.570 -0.026 0.000 2.163 21 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 21 I C 2.426 178.518 176.117 -0.042 0.000 1.081 21 I CA 1.882 63.132 61.300 -0.083 0.000 1.353 21 I CB -0.633 37.405 38.000 0.064 0.000 1.054 21 I HN 0.270 nan 8.210 nan 0.000 0.407 22 I N -0.937 119.622 120.570 -0.018 0.000 3.176 22 I HA -0.112 4.058 4.170 -0.000 0.000 0.275 22 I C 2.466 178.479 176.117 -0.174 0.000 1.298 22 I CA 1.119 62.335 61.300 -0.141 0.000 1.445 22 I CB -0.519 37.383 38.000 -0.163 0.000 1.075 22 I HN 0.172 nan 8.210 nan 0.000 0.482 23 S N 0.783 116.433 115.700 -0.082 0.000 2.447 23 S HA -0.156 4.314 4.470 -0.000 0.000 0.233 23 S C 1.705 176.156 174.600 -0.249 0.000 1.006 23 S CA 0.752 58.895 58.200 -0.096 0.000 0.957 23 S CB -0.904 62.159 63.200 -0.229 0.000 0.773 23 S HN 0.665 nan 8.310 nan 0.000 0.507 24 Y N 1.253 121.420 120.300 -0.220 0.000 2.544 24 Y HA 0.385 4.935 4.550 -0.000 0.000 0.286 24 Y C 1.948 177.732 175.900 -0.194 0.000 1.141 24 Y CA 0.203 58.179 58.100 -0.207 0.000 1.299 24 Y CB -0.114 38.187 38.460 -0.266 0.000 1.030 24 Y HN 0.241 nan 8.280 nan 0.000 0.543 25 L N -2.115 119.025 121.223 -0.138 0.000 2.298 25 L HA 0.034 4.374 4.340 -0.000 0.000 0.209 25 L C 0.258 176.999 176.870 -0.215 0.000 1.084 25 L CA 0.021 54.714 54.840 -0.245 0.000 0.816 25 L CB -0.409 41.398 42.059 -0.420 0.000 0.967 25 L HN 0.067 nan 8.230 nan 0.000 0.460 26 Y N 1.437 121.690 120.300 -0.078 0.000 2.550 26 Y HA -0.097 4.453 4.550 -0.000 0.000 0.343 26 Y C 1.149 177.011 175.900 -0.063 0.000 1.245 26 Y CA 0.733 58.794 58.100 -0.066 0.000 1.462 26 Y CB 0.147 38.569 38.460 -0.063 0.000 1.340 26 Y HN 0.179 nan 8.280 nan 0.000 0.604 27 N N -0.807 117.979 118.700 0.143 0.000 2.936 27 N HA -0.257 4.482 4.740 -0.000 0.000 0.236 27 N C 0.504 176.025 175.510 0.019 0.000 0.930 27 N CA 1.089 54.172 53.050 0.055 0.000 0.966 27 N CB -0.447 38.061 38.487 0.036 0.000 1.090 27 N HN 0.520 nan 8.380 nan 0.000 0.592 28 K N -0.117 120.285 120.400 0.003 0.000 2.380 28 K HA 0.340 4.660 4.320 -0.000 0.000 0.200 28 K C 0.555 177.129 176.600 -0.042 0.000 1.201 28 K CA 0.574 56.846 56.287 -0.026 0.000 0.916 28 K CB 0.851 33.326 32.500 -0.043 0.000 1.187 28 K HN 0.134 nan 8.250 nan 0.000 0.498 29 L N 1.767 122.954 121.223 -0.059 0.000 2.301 29 L HA 0.416 4.756 4.340 -0.000 0.000 0.264 29 L C -2.457 174.392 176.870 -0.036 0.000 1.016 29 L CA -2.423 52.373 54.840 -0.073 0.000 0.821 29 L CB 1.334 43.307 42.059 -0.143 0.000 1.346 29 L HN -0.210 nan 8.230 nan 0.000 0.429 30 P HA 0.015 nan 4.420 nan 0.000 0.260 30 P C 0.090 177.406 177.300 0.027 0.000 1.185 30 P CA 0.085 63.184 63.100 -0.001 0.000 0.763 30 P CB 0.591 32.285 31.700 -0.010 0.000 0.776 31 R N 4.611 125.155 120.500 0.073 0.000 2.112 31 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 31 R C 2.154 178.534 176.300 0.132 0.000 1.137 31 R CA 1.969 58.161 56.100 0.153 0.000 0.944 31 R CB -0.411 29.954 30.300 0.107 0.000 0.857 31 R HN 0.326 nan 8.270 nan 0.000 0.435 32 R N -0.097 120.446 120.500 0.072 0.000 2.081 32 R HA -0.104 4.235 4.340 -0.000 0.000 0.235 32 R C 2.200 178.532 176.300 0.053 0.000 1.131 32 R CA 1.846 57.981 56.100 0.058 0.000 0.960 32 R CB -0.089 30.231 30.300 0.034 0.000 0.856 32 R HN 0.235 nan 8.270 nan 0.000 0.436 33 R N -0.379 120.140 120.500 0.032 0.000 2.115 33 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 33 R C 2.228 178.545 176.300 0.028 0.000 1.111 33 R CA 1.241 57.355 56.100 0.023 0.000 0.976 33 R CB -0.134 30.162 30.300 -0.008 0.000 0.870 33 R HN 0.116 nan 8.270 nan 0.000 0.445 34 V N 1.717 121.621 119.914 -0.017 0.000 2.427 34 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 34 V C 1.576 177.693 176.094 0.039 0.000 1.051 34 V CA 1.845 64.084 62.300 -0.101 0.000 1.048 34 V CB -0.624 30.965 31.823 -0.390 0.000 0.666 34 V HN 0.418 nan 8.190 nan 0.000 0.456 35 N N 0.195 118.962 118.700 0.110 0.000 2.084 35 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 35 N C 1.851 177.415 175.510 0.090 0.000 1.030 35 N CA 1.468 54.599 53.050 0.134 0.000 0.849 35 N CB -0.210 38.353 38.487 0.128 0.000 1.012 35 N HN 0.393 nan 8.380 nan 0.000 0.423 36 I N 0.321 120.938 120.570 0.079 0.000 2.226 36 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 36 I C 2.069 178.221 176.117 0.058 0.000 1.100 36 I CA 0.935 62.266 61.300 0.052 0.000 1.374 36 I CB -0.276 37.752 38.000 0.046 0.000 1.057 36 I HN 0.130 nan 8.210 nan 0.000 0.413 37 F N 1.907 121.824 119.950 -0.055 0.000 2.095 37 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 37 F C 2.323 178.079 175.800 -0.072 0.000 1.104 37 F CA 1.875 59.832 58.000 -0.071 0.000 1.232 37 F CB -0.775 38.167 39.000 -0.097 0.000 0.987 37 F HN -0.003 nan 8.300 nan 0.000 0.475 38 G N -0.513 108.319 108.800 0.052 0.000 2.418 38 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 38 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 38 G C 1.517 176.346 174.900 -0.119 0.000 1.158 38 G CA 0.878 45.948 45.100 -0.050 0.000 0.771 38 G HN 0.473 nan 8.290 nan 0.000 0.545 39 E N 0.102 120.258 120.200 -0.074 0.000 2.072 39 E HA -0.090 4.259 4.350 -0.000 0.000 0.191 39 E C 2.520 179.043 176.600 -0.129 0.000 0.985 39 E CA 0.875 57.227 56.400 -0.080 0.000 0.801 39 E CB 0.027 29.702 29.700 -0.042 0.000 0.750 39 E HN 0.314 nan 8.360 nan 0.000 0.452 40 E N 0.615 120.717 120.200 -0.163 0.000 2.072 40 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 40 E C 2.160 178.603 176.600 -0.262 0.000 0.982 40 E CA 0.453 56.739 56.400 -0.189 0.000 0.803 40 E CB -0.226 29.367 29.700 -0.178 0.000 0.755 40 E HN 0.148 nan 8.360 nan 0.000 0.453 41 L N 1.872 122.862 121.223 -0.388 0.000 2.046 41 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 41 L C 2.310 179.007 176.870 -0.289 0.000 1.077 41 L CA 1.946 56.540 54.840 -0.410 0.000 0.747 41 L CB -0.521 41.201 42.059 -0.562 0.000 0.896 41 L HN 0.121 nan 8.230 nan 0.000 0.432 42 E N -0.492 119.568 120.200 -0.232 0.000 2.038 42 E HA -0.316 4.034 4.350 -0.000 0.000 0.195 42 E C 2.456 178.936 176.600 -0.199 0.000 1.000 42 E CA 1.441 57.726 56.400 -0.192 0.000 0.803 42 E CB -0.278 29.340 29.700 -0.138 0.000 0.750 42 E HN 0.486 nan 8.360 nan 0.000 0.448 43 R N 0.330 120.726 120.500 -0.172 0.000 2.081 43 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 43 R C 2.527 178.722 176.300 -0.174 0.000 1.131 43 R CA 1.345 57.354 56.100 -0.151 0.000 0.960 43 R CB -0.258 29.970 30.300 -0.119 0.000 0.856 43 R HN 0.277 nan 8.270 nan 0.000 0.436 44 L N 0.579 121.682 121.223 -0.200 0.000 2.046 44 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 44 L C 2.462 179.162 176.870 -0.283 0.000 1.077 44 L CA 1.145 55.860 54.840 -0.209 0.000 0.747 44 L CB -0.359 41.572 42.059 -0.213 0.000 0.896 44 L HN 0.268 nan 8.230 nan 0.000 0.432 45 L N -0.488 120.504 121.223 -0.384 0.000 2.027 45 L HA -0.210 4.130 4.340 -0.000 0.000 0.206 45 L C 2.650 179.125 176.870 -0.659 0.000 1.074 45 L CA 1.344 55.772 54.840 -0.687 0.000 0.745 45 L CB -0.460 41.179 42.059 -0.700 0.000 0.898 45 L HN 0.194 nan 8.230 nan 0.000 0.433 46 K N 0.227 120.400 120.400 -0.378 0.000 2.063 46 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 46 K C 2.177 178.699 176.600 -0.131 0.000 1.048 46 K CA 1.632 57.778 56.287 -0.236 0.000 0.928 46 K CB -0.135 32.255 32.500 -0.184 0.000 0.713 46 K HN 0.160 nan 8.250 nan 0.000 0.442 47 K N 1.565 121.891 120.400 -0.124 0.000 2.057 47 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 47 K C 2.154 178.767 176.600 0.022 0.000 1.050 47 K CA 1.485 57.744 56.287 -0.046 0.000 0.935 47 K CB 0.048 32.515 32.500 -0.055 0.000 0.715 47 K HN -0.043 nan 8.250 nan 0.000 0.439 48 K N -0.576 119.808 120.400 -0.027 0.000 2.097 48 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 48 K C 1.749 178.566 176.600 0.360 0.000 1.050 48 K CA 1.167 57.510 56.287 0.092 0.000 0.938 48 K CB -0.053 32.417 32.500 -0.050 0.000 0.718 48 K HN 0.161 nan 8.250 nan 0.000 0.442 49 Y N 1.469 121.838 120.300 0.114 0.000 2.439 49 Y HA 0.046 4.596 4.550 -0.000 0.000 0.292 49 Y C 0.631 176.689 175.900 0.263 0.000 1.130 49 Y CA 0.107 58.342 58.100 0.224 0.000 1.254 49 Y CB -0.708 37.818 38.460 0.109 0.000 1.000 49 Y HN 0.202 nan 8.280 nan 0.000 0.554 50 E N 0.082 120.464 120.200 0.303 0.000 2.558 50 E HA 0.158 4.507 4.350 -0.000 0.000 0.255 50 E C 1.204 177.927 176.600 0.205 0.000 0.968 50 E CA 1.033 57.536 56.400 0.172 0.000 0.939 50 E CB -0.019 29.734 29.700 0.088 0.000 0.921 50 E HN 0.581 nan 8.360 nan 0.000 0.477 51 G N 4.526 113.342 108.800 0.027 0.000 2.205 51 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.261 51 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.261 51 G C 0.127 174.738 174.900 -0.481 0.000 0.980 51 G CA 0.590 45.582 45.100 -0.180 0.000 0.632 51 G HN 0.759 nan 8.290 nan 0.000 0.533 52 H N -1.742 117.259 119.070 -0.114 0.000 2.676 52 H HA 0.409 4.965 4.556 -0.000 0.000 0.238 52 H C -0.578 174.600 175.328 -0.249 0.000 1.276 52 H CA -0.508 55.423 56.048 -0.195 0.000 0.983 52 H CB 0.173 29.986 29.762 0.086 0.000 2.000 52 H HN 0.391 nan 8.280 nan 0.000 0.584 53 W N 2.037 122.909 121.300 -0.713 0.000 2.591 53 W HA 0.274 4.934 4.660 -0.000 0.000 0.311 53 W C -2.014 174.140 176.519 -0.608 0.000 1.003 53 W CA -0.764 56.297 57.345 -0.474 0.000 1.332 53 W CB 0.901 30.229 29.460 -0.221 0.000 1.272 53 W HN 0.170 nan 8.180 nan 0.000 0.412 54 Y N 6.547 126.683 120.300 -0.272 0.000 2.712 54 Y HA 0.272 4.822 4.550 -0.000 0.000 0.328 54 Y C -1.703 174.014 175.900 -0.305 0.000 0.995 54 Y CA -2.482 55.489 58.100 -0.214 0.000 1.283 54 Y CB 0.858 39.205 38.460 -0.189 0.000 1.092 54 Y HN 0.169 nan 8.280 nan 0.000 0.519 55 P HA -0.221 nan 4.420 nan 0.000 0.217 55 P C 1.152 178.554 177.300 0.169 0.000 1.151 55 P CA 1.661 64.757 63.100 -0.007 0.000 0.849 55 P CB 0.432 32.199 31.700 0.112 0.000 0.787 56 E N -0.430 119.825 120.200 0.092 0.000 2.347 56 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 56 E C 0.359 176.936 176.600 -0.038 0.000 1.008 56 E CA 0.698 57.131 56.400 0.054 0.000 0.852 56 E CB -0.009 29.715 29.700 0.041 0.000 0.783 56 E HN 0.426 nan 8.360 nan 0.000 0.505 57 K N -0.603 119.692 120.400 -0.174 0.000 2.950 57 K HA 0.215 4.535 4.320 -0.000 0.000 0.199 57 K C -2.622 173.544 176.600 -0.722 0.000 1.144 57 K CA -1.171 54.759 56.287 -0.595 0.000 0.983 57 K CB 1.406 33.507 32.500 -0.665 0.000 1.187 57 K HN -0.225 nan 8.250 nan 0.000 0.595 58 P HA -0.232 nan 4.420 nan 0.000 0.218 58 P C 0.954 178.070 177.300 -0.308 0.000 1.146 58 P CA 1.313 64.204 63.100 -0.349 0.000 0.813 58 P CB -0.149 31.471 31.700 -0.132 0.000 0.778 59 Y N -0.135 120.136 120.300 -0.048 0.000 2.421 59 Y HA 0.126 4.676 4.550 -0.000 0.000 0.292 59 Y C 1.238 177.135 175.900 -0.003 0.000 1.136 59 Y CA -0.421 57.654 58.100 -0.042 0.000 1.255 59 Y CB -1.454 36.974 38.460 -0.052 0.000 0.991 59 Y HN -0.186 nan 8.280 nan 0.000 0.552 60 K N 1.505 121.745 120.400 -0.266 0.000 2.383 60 K HA 0.308 4.627 4.320 -0.000 0.000 0.286 60 K C 0.989 177.649 176.600 0.100 0.000 1.051 60 K CA 0.747 56.998 56.287 -0.060 0.000 0.974 60 K CB -0.083 32.262 32.500 -0.259 0.000 0.968 60 K HN 0.655 nan 8.250 nan 0.000 0.475 61 G N 2.291 111.193 108.800 0.169 0.000 2.157 61 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 61 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 61 G C 0.775 175.825 174.900 0.251 0.000 0.979 61 G CA 0.562 45.823 45.100 0.267 0.000 0.650 61 G HN 0.645 nan 8.290 nan 0.000 0.529 62 S N -0.232 115.578 115.700 0.183 0.000 2.368 62 S HA 0.050 4.520 4.470 -0.000 0.000 0.225 62 S C 2.621 177.406 174.600 0.308 0.000 1.030 62 S CA 2.085 60.404 58.200 0.198 0.000 0.999 62 S CB -0.541 62.748 63.200 0.149 0.000 0.844 62 S HN 1.425 nan 8.310 nan 0.000 0.459 63 G N 0.083 109.068 108.800 0.308 0.000 2.402 63 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 63 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 63 G C 1.275 176.358 174.900 0.305 0.000 1.162 63 G CA 0.762 46.067 45.100 0.340 0.000 0.777 63 G HN 0.593 nan 8.290 nan 0.000 0.539 64 F N 1.493 121.534 119.950 0.152 0.000 2.171 64 F HA 0.017 4.543 4.527 -0.000 0.000 0.300 64 F C 2.775 178.634 175.800 0.099 0.000 1.090 64 F CA 1.435 59.500 58.000 0.109 0.000 1.293 64 F CB 0.075 39.123 39.000 0.081 0.000 1.013 64 F HN -0.012 nan 8.300 nan 0.000 0.486 65 R N -0.458 120.052 120.500 0.016 0.000 2.153 65 R HA -0.019 4.320 4.340 -0.000 0.000 0.218 65 R C 0.859 177.159 176.300 0.000 0.000 1.072 65 R CA 0.519 56.536 56.100 -0.139 0.000 0.990 65 R CB -0.874 29.204 30.300 -0.370 0.000 0.889 65 R HN 0.277 nan 8.270 nan 0.000 0.452 66 C N 2.389 121.695 119.300 0.010 0.000 2.523 66 C HA 0.045 4.505 4.460 -0.000 0.000 0.406 66 C C 0.687 175.503 174.990 -0.290 0.000 1.449 66 C CA -0.411 58.480 59.018 -0.212 0.000 1.588 66 C CB -0.943 26.569 27.740 -0.381 0.000 2.514 66 C HN 0.279 nan 8.230 nan 0.000 0.606 67 I N 6.968 127.349 120.570 -0.315 0.000 2.312 67 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 67 I C -0.060 175.843 176.117 -0.358 0.000 1.031 67 I CA 0.040 61.214 61.300 -0.209 0.000 1.293 67 I CB 0.327 38.269 38.000 -0.098 0.000 1.403 67 I HN 0.695 nan 8.210 nan 0.000 0.484 68 H N 6.705 125.696 119.070 -0.131 0.000 2.467 68 H HA 0.581 5.136 4.556 -0.000 0.000 0.326 68 H C -0.430 174.848 175.328 -0.084 0.000 1.094 68 H CA -0.382 55.590 56.048 -0.126 0.000 1.253 68 H CB 1.498 31.201 29.762 -0.098 0.000 1.439 68 H HN 0.448 nan 8.280 nan 0.000 0.479 69 I N 3.350 123.934 120.570 0.023 0.000 2.714 69 I HA 0.394 4.564 4.170 -0.000 0.000 0.276 69 I C 0.397 176.508 176.117 -0.011 0.000 1.196 69 I CA -0.115 61.182 61.300 -0.005 0.000 1.068 69 I CB 1.019 38.995 38.000 -0.041 0.000 1.291 69 I HN 0.779 nan 8.210 nan 0.000 0.530 70 G N 2.725 111.529 108.800 0.006 0.000 3.265 70 G HA2 0.245 4.205 3.960 -0.000 0.000 0.171 70 G HA3 0.245 4.205 3.960 -0.000 0.000 0.171 70 G C 0.382 175.278 174.900 -0.006 0.000 1.110 70 G CA -0.113 44.987 45.100 -0.000 0.000 0.855 70 G HN 0.361 nan 8.290 nan 0.000 0.658 71 E N 0.275 120.472 120.200 -0.004 0.000 2.160 71 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 71 E C 0.307 176.899 176.600 -0.012 0.000 0.991 71 E CA 0.853 57.248 56.400 -0.009 0.000 0.810 71 E CB 0.006 29.701 29.700 -0.007 0.000 0.742 71 E HN 0.144 nan 8.360 nan 0.000 0.466 72 K N 0.570 120.962 120.400 -0.014 0.000 2.208 72 K HA 0.485 4.805 4.320 -0.000 0.000 0.247 72 K C -1.183 175.414 176.600 -0.004 0.000 0.953 72 K CA -0.548 55.728 56.287 -0.018 0.000 0.837 72 K CB 3.088 35.565 32.500 -0.038 0.000 1.131 72 K HN -0.168 nan 8.250 nan 0.000 0.431 73 V N 1.678 121.590 119.914 -0.003 0.000 2.735 73 V HA 0.195 4.315 4.120 -0.000 0.000 0.310 73 V C -1.063 175.035 176.094 0.006 0.000 1.061 73 V CA -0.777 61.527 62.300 0.007 0.000 0.913 73 V CB 1.901 33.724 31.823 0.000 0.000 1.005 73 V HN 0.791 nan 8.190 nan 0.000 0.428 74 D N 6.267 126.676 120.400 0.015 0.000 2.455 74 D HA 0.165 4.804 4.640 -0.000 0.000 0.241 74 D C -1.716 174.574 176.300 -0.018 0.000 1.138 74 D CA -1.086 52.913 54.000 -0.001 0.000 0.877 74 D CB 2.181 42.975 40.800 -0.010 0.000 1.187 74 D HN 0.365 nan 8.370 nan 0.000 0.451 75 P HA -0.185 nan 4.420 nan 0.000 0.216 75 P C 1.529 178.802 177.300 -0.046 0.000 1.150 75 P CA 1.225 64.307 63.100 -0.030 0.000 0.843 75 P CB 0.084 31.766 31.700 -0.031 0.000 0.787 76 V N -3.248 116.622 119.914 -0.072 0.000 2.469 76 V HA -0.215 3.904 4.120 -0.000 0.000 0.251 76 V C 2.020 178.051 176.094 -0.105 0.000 1.064 76 V CA 1.750 63.983 62.300 -0.111 0.000 1.066 76 V CB -1.494 30.235 31.823 -0.157 0.000 0.667 76 V HN 0.003 nan 8.190 nan 0.000 0.461 77 I N 0.322 120.865 120.570 -0.045 0.000 2.252 77 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 77 I C 2.865 179.033 176.117 0.085 0.000 1.102 77 I CA 1.449 62.774 61.300 0.042 0.000 1.385 77 I CB -1.308 36.741 38.000 0.081 0.000 1.064 77 I HN 0.399 nan 8.210 nan 0.000 0.414 78 E N 0.729 120.948 120.200 0.032 0.000 2.077 78 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 78 E C 2.167 178.780 176.600 0.022 0.000 0.989 78 E CA 1.176 57.594 56.400 0.030 0.000 0.800 78 E CB -0.095 29.609 29.700 0.007 0.000 0.746 78 E HN 0.605 nan 8.360 nan 0.000 0.452 79 Q N 0.237 120.029 119.800 -0.014 0.000 2.046 79 Q HA -0.058 4.281 4.340 -0.000 0.000 0.200 79 Q C 2.190 178.165 176.000 -0.041 0.000 0.975 79 Q CA 1.389 57.172 55.803 -0.033 0.000 0.836 79 Q CB -0.178 28.524 28.738 -0.061 0.000 0.896 79 Q HN 0.216 nan 8.270 nan 0.000 0.428 80 A N 0.423 123.186 122.820 -0.097 0.000 1.933 80 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 80 A C 2.234 179.892 177.584 0.123 0.000 1.175 80 A CA 1.757 53.681 52.037 -0.189 0.000 0.628 80 A CB -0.551 17.996 19.000 -0.754 0.000 0.814 80 A HN 0.253 nan 8.150 nan 0.000 0.444 81 S N -0.166 115.699 115.700 0.276 0.000 2.348 81 S HA -0.152 4.318 4.470 -0.000 0.000 0.221 81 S C 1.890 176.558 174.600 0.113 0.000 1.033 81 S CA 1.641 59.995 58.200 0.256 0.000 1.010 81 S CB -0.278 63.009 63.200 0.145 0.000 0.891 81 S HN 0.635 nan 8.310 nan 0.000 0.442 82 K N 0.866 121.303 120.400 0.062 0.000 2.360 82 K HA -0.056 4.264 4.320 -0.000 0.000 0.201 82 K C 1.307 177.919 176.600 0.020 0.000 1.046 82 K CA 0.927 57.231 56.287 0.028 0.000 0.945 82 K CB -0.046 32.462 32.500 0.012 0.000 0.750 82 K HN 0.464 nan 8.250 nan 0.000 0.464 83 E N -0.436 119.778 120.200 0.023 0.000 2.481 83 E HA 0.003 4.353 4.350 -0.000 0.000 0.198 83 E C 0.743 177.357 176.600 0.023 0.000 1.027 83 E CA 0.172 56.576 56.400 0.006 0.000 0.900 83 E CB 0.736 30.422 29.700 -0.023 0.000 0.993 83 E HN 0.188 nan 8.360 nan 0.000 0.482 84 S N -1.551 114.184 115.700 0.059 0.000 2.787 84 S HA 0.311 4.781 4.470 -0.000 0.000 0.255 84 S C 1.379 176.007 174.600 0.047 0.000 1.051 84 S CA 0.086 58.329 58.200 0.071 0.000 1.124 84 S CB 0.901 64.196 63.200 0.158 0.000 1.104 84 S HN 0.237 nan 8.310 nan 0.000 0.623 85 G N 1.477 110.296 108.800 0.032 0.000 2.136 85 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.242 85 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.242 85 G C -0.177 174.720 174.900 -0.006 0.000 0.989 85 G CA 0.349 45.455 45.100 0.010 0.000 0.682 85 G HN 0.557 nan 8.290 nan 0.000 0.522 86 L N 0.650 121.870 121.223 -0.005 0.000 2.322 86 L HA 0.458 4.798 4.340 -0.000 0.000 0.279 86 L C 0.164 177.006 176.870 -0.047 0.000 1.036 86 L CA -0.974 53.831 54.840 -0.059 0.000 0.807 86 L CB 1.367 43.340 42.059 -0.144 0.000 1.226 86 L HN 0.140 nan 8.230 nan 0.000 0.433 87 D N 2.059 122.421 120.400 -0.063 0.000 2.312 87 D HA 0.011 4.651 4.640 -0.000 0.000 0.252 87 D C 0.897 177.159 176.300 -0.062 0.000 1.150 87 D CA -0.301 53.670 54.000 -0.049 0.000 0.870 87 D CB 1.559 42.331 40.800 -0.047 0.000 1.153 87 D HN 0.437 nan 8.370 nan 0.000 0.457 88 I N 4.117 124.665 120.570 -0.037 0.000 2.248 88 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 88 I C 1.439 177.524 176.117 -0.053 0.000 1.107 88 I CA 1.624 62.903 61.300 -0.034 0.000 1.373 88 I CB -0.051 37.944 38.000 -0.009 0.000 1.055 88 I HN 0.427 nan 8.210 nan 0.000 0.418 89 D N 0.254 120.625 120.400 -0.048 0.000 2.219 89 D HA -0.153 4.487 4.640 -0.000 0.000 0.205 89 D C 1.610 177.870 176.300 -0.066 0.000 0.970 89 D CA 1.134 55.104 54.000 -0.049 0.000 0.851 89 D CB -0.197 40.581 40.800 -0.037 0.000 0.943 89 D HN 0.450 nan 8.370 nan 0.000 0.488 90 D N 0.374 120.727 120.400 -0.079 0.000 2.149 90 D HA -0.079 4.560 4.640 -0.000 0.000 0.201 90 D C 2.358 178.581 176.300 -0.130 0.000 0.972 90 D CA 0.333 54.276 54.000 -0.095 0.000 0.835 90 D CB 0.038 40.777 40.800 -0.101 0.000 0.966 90 D HN 0.066 nan 8.370 nan 0.000 0.476 91 V N 1.300 121.117 119.914 -0.162 0.000 2.270 91 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 91 V C 2.452 178.455 176.094 -0.151 0.000 1.043 91 V CA 1.571 63.743 62.300 -0.214 0.000 1.014 91 V CB -0.406 31.260 31.823 -0.261 0.000 0.645 91 V HN 0.109 nan 8.190 nan 0.000 0.447 92 R N 0.431 120.867 120.500 -0.106 0.000 2.127 92 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 92 R C 2.402 178.647 176.300 -0.091 0.000 1.134 92 R CA 1.433 57.480 56.100 -0.088 0.000 0.975 92 R CB -0.808 29.457 30.300 -0.059 0.000 0.865 92 R HN 0.597 nan 8.270 nan 0.000 0.447 93 G N 0.776 109.526 108.800 -0.083 0.000 2.443 93 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.219 93 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.219 93 G C 1.203 176.058 174.900 -0.076 0.000 1.131 93 G CA 0.357 45.415 45.100 -0.070 0.000 0.775 93 G HN 0.243 nan 8.290 nan 0.000 0.547 94 N N -0.185 118.458 118.700 -0.095 0.000 2.392 94 N HA 0.138 4.878 4.740 -0.000 0.000 0.177 94 N C 0.658 176.095 175.510 -0.121 0.000 1.066 94 N CA 0.027 53.031 53.050 -0.078 0.000 0.895 94 N CB 0.508 38.948 38.487 -0.078 0.000 0.988 94 N HN 0.250 nan 8.380 nan 0.000 0.457 95 L N 1.637 122.732 121.223 -0.213 0.000 2.421 95 L HA 0.340 4.679 4.340 -0.000 0.000 0.263 95 L C -2.044 174.597 176.870 -0.381 0.000 1.122 95 L CA -1.768 52.819 54.840 -0.422 0.000 0.804 95 L CB 0.417 42.273 42.059 -0.339 0.000 1.150 95 L HN -0.195 nan 8.230 nan 0.000 0.457 96 P HA -0.010 nan 4.420 nan 0.000 0.268 96 P C -0.953 176.261 177.300 -0.143 0.000 1.204 96 P CA -0.237 62.696 63.100 -0.278 0.000 0.768 96 P CB 0.399 31.938 31.700 -0.269 0.000 0.842 97 Q N 2.702 122.460 119.800 -0.069 0.000 2.315 97 Q HA -0.052 4.288 4.340 -0.000 0.000 0.289 97 Q C -0.216 175.778 176.000 -0.010 0.000 1.044 97 Q CA 0.257 56.039 55.803 -0.035 0.000 0.920 97 Q CB -0.192 28.538 28.738 -0.012 0.000 1.214 97 Q HN 0.432 nan 8.270 nan 0.000 0.392 98 D N 1.792 122.187 120.400 -0.007 0.000 2.735 98 D HA -0.221 4.419 4.640 -0.000 0.000 0.235 98 D C -0.894 175.417 176.300 0.019 0.000 1.175 98 D CA 0.616 54.625 54.000 0.015 0.000 0.683 98 D CB -0.973 39.846 40.800 0.032 0.000 1.008 98 D HN 0.373 nan 8.370 nan 0.000 0.416 99 L N 0.140 121.356 121.223 -0.011 0.000 2.326 99 L HA 0.395 4.735 4.340 -0.000 0.000 0.278 99 L C -0.056 176.757 176.870 -0.095 0.000 1.092 99 L CA 0.241 55.072 54.840 -0.015 0.000 0.810 99 L CB 1.658 43.690 42.059 -0.046 0.000 1.153 99 L HN -0.022 nan 8.230 nan 0.000 0.439 100 S N 3.569 119.152 115.700 -0.195 0.000 2.561 100 S HA 0.696 5.166 4.470 -0.000 0.000 0.303 100 S C -1.072 173.144 174.600 -0.641 0.000 1.110 100 S CA -0.551 57.274 58.200 -0.624 0.000 1.034 100 S CB 1.675 64.315 63.200 -0.934 0.000 1.010 100 S HN 0.409 nan 8.310 nan 0.000 0.482 101 V N 4.275 123.826 119.914 -0.605 0.000 2.407 101 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 101 V C -0.871 175.050 176.094 -0.290 0.000 1.018 101 V CA -0.677 61.475 62.300 -0.247 0.000 0.842 101 V CB 1.084 32.906 31.823 -0.002 0.000 0.996 101 V HN 0.812 nan 8.190 nan 0.000 0.426 102 W N 5.662 126.996 121.300 0.056 0.000 2.361 102 W HA 0.620 5.280 4.660 -0.000 0.000 0.309 102 W C -0.506 176.074 176.519 0.102 0.000 1.122 102 W CA -0.731 56.643 57.345 0.048 0.000 1.208 102 W CB 1.647 31.123 29.460 0.027 0.000 1.246 102 W HN 0.416 nan 8.180 nan 0.000 0.490 103 I N 4.663 125.422 120.570 0.315 0.000 2.420 103 I HA 0.180 4.350 4.170 -0.000 0.000 0.282 103 I C -0.402 175.860 176.117 0.242 0.000 1.019 103 I CA -0.308 61.192 61.300 0.333 0.000 1.130 103 I CB 1.091 39.360 38.000 0.447 0.000 1.262 103 I HN 0.186 nan 8.210 nan 0.000 0.454 104 D N 6.883 127.371 120.400 0.147 0.000 2.531 104 D HA 0.420 5.060 4.640 -0.000 0.000 0.244 104 D C -2.725 173.337 176.300 -0.396 0.000 1.090 104 D CA -1.692 52.167 54.000 -0.236 0.000 0.989 104 D CB 1.854 42.572 40.800 -0.135 0.000 1.433 104 D HN 0.068 nan 8.370 nan 0.000 0.492 105 P HA 0.077 nan 4.420 nan 0.000 0.264 105 P C -0.200 176.928 177.300 -0.288 0.000 1.193 105 P CA 0.163 62.764 63.100 -0.831 0.000 0.763 105 P CB -0.030 31.015 31.700 -1.093 0.000 0.810 106 F N -0.024 120.033 119.950 0.178 0.000 2.871 106 F HA -0.233 4.294 4.527 -0.000 0.000 0.326 106 F C 0.543 176.353 175.800 0.016 0.000 0.675 106 F CA 1.233 59.310 58.000 0.129 0.000 1.188 106 F CB -1.963 37.041 39.000 0.006 0.000 1.567 106 F HN 0.372 nan 8.300 nan 0.000 0.325 107 E N -0.070 120.281 120.200 0.252 0.000 2.381 107 E HA 0.620 4.970 4.350 -0.000 0.000 0.286 107 E C -1.702 175.065 176.600 0.278 0.000 0.960 107 E CA -0.650 55.856 56.400 0.178 0.000 0.793 107 E CB 2.091 31.833 29.700 0.071 0.000 1.225 107 E HN -0.056 nan 8.360 nan 0.000 0.420 108 V N 3.082 123.185 119.914 0.315 0.000 2.588 108 V HA 0.691 4.811 4.120 -0.000 0.000 0.304 108 V C -0.483 175.752 176.094 0.235 0.000 1.042 108 V CA -0.311 62.173 62.300 0.305 0.000 0.877 108 V CB 1.587 33.611 31.823 0.334 0.000 0.996 108 V HN 0.772 nan 8.190 nan 0.000 0.425 109 S N 4.057 119.919 115.700 0.269 0.000 2.625 109 S HA 0.937 5.406 4.470 -0.000 0.000 0.271 109 S C -1.261 173.579 174.600 0.400 0.000 1.161 109 S CA -0.776 57.569 58.200 0.242 0.000 0.820 109 S CB 2.393 65.685 63.200 0.153 0.000 1.137 109 S HN 1.217 nan 8.310 nan 0.000 0.470 110 Y N -1.354 119.052 120.300 0.176 0.000 2.705 110 Y HA 0.808 5.357 4.550 -0.000 0.000 0.332 110 Y C -1.253 174.792 175.900 0.241 0.000 1.221 110 Y CA -0.933 57.244 58.100 0.127 0.000 1.059 110 Y CB 1.226 39.593 38.460 -0.155 0.000 1.298 110 Y HN 0.941 nan 8.280 nan 0.000 0.459 111 Q N 1.766 121.738 119.800 0.287 0.000 2.281 111 Q HA 0.517 4.856 4.340 -0.000 0.000 0.263 111 Q C -2.152 173.988 176.000 0.233 0.000 0.989 111 Q CA -0.630 55.306 55.803 0.221 0.000 0.852 111 Q CB 2.264 31.214 28.738 0.353 0.000 1.337 111 Q HN 0.901 nan 8.270 nan 0.000 0.418 112 I N 3.506 124.213 120.570 0.229 0.000 2.307 112 I HA 0.564 4.734 4.170 -0.000 0.000 0.287 112 I C 0.233 176.422 176.117 0.120 0.000 1.054 112 I CA -0.087 61.323 61.300 0.184 0.000 1.218 112 I CB 1.195 39.327 38.000 0.221 0.000 1.398 112 I HN 0.836 nan 8.210 nan 0.000 0.475 113 G N 4.350 113.207 108.800 0.095 0.000 3.067 113 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.686 113 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.686 113 G C 0.182 175.138 174.900 0.092 0.000 1.119 113 G CA -0.530 44.618 45.100 0.079 0.000 0.790 113 G HN 0.677 nan 8.290 nan 0.000 0.605 114 E N 0.532 120.782 120.200 0.082 0.000 2.147 114 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 114 E C 2.012 178.668 176.600 0.093 0.000 1.005 114 E CA 2.010 58.466 56.400 0.094 0.000 0.810 114 E CB 0.087 29.829 29.700 0.071 0.000 0.736 114 E HN 0.389 nan 8.360 nan 0.000 0.460 115 K N -0.163 120.281 120.400 0.073 0.000 2.399 115 K HA 0.260 4.580 4.320 -0.000 0.000 0.204 115 K C 0.297 176.933 176.600 0.060 0.000 1.023 115 K CA 0.439 56.763 56.287 0.061 0.000 1.127 115 K CB 0.680 33.207 32.500 0.045 0.000 0.856 115 K HN 0.123 nan 8.250 nan 0.000 0.514 116 G N 3.030 111.875 108.800 0.076 0.000 2.599 116 G HA2 0.228 4.188 3.960 -0.000 0.000 0.264 116 G HA3 0.228 4.188 3.960 -0.000 0.000 0.264 116 G C -2.431 172.504 174.900 0.058 0.000 1.200 116 G CA -0.819 44.322 45.100 0.070 0.000 0.896 116 G HN -0.055 nan 8.290 nan 0.000 0.536 117 P HA 0.188 nan 4.420 nan 0.000 0.275 117 P C -0.367 176.914 177.300 -0.033 0.000 1.228 117 P CA -0.287 62.811 63.100 -0.004 0.000 0.786 117 P CB 1.517 33.208 31.700 -0.016 0.000 0.927 118 V N 4.125 124.006 119.914 -0.055 0.000 2.408 118 V HA 0.136 4.256 4.120 -0.000 0.000 0.267 118 V C 0.824 176.810 176.094 -0.181 0.000 1.047 118 V CA 0.044 62.292 62.300 -0.085 0.000 0.937 118 V CB -0.134 31.611 31.823 -0.130 0.000 0.999 118 V HN 0.477 nan 8.190 nan 0.000 0.472 119 K N 3.850 124.028 120.400 -0.370 0.000 2.185 119 K HA 0.616 4.936 4.320 -0.000 0.000 0.269 119 K C -0.902 175.508 176.600 -0.316 0.000 0.987 119 K CA -0.576 55.449 56.287 -0.436 0.000 0.865 119 K CB 2.086 34.113 32.500 -0.789 0.000 1.090 119 K HN 0.441 nan 8.250 nan 0.000 0.450 120 V N 5.555 125.388 119.914 -0.135 0.000 2.350 120 V HA 0.130 4.250 4.120 -0.000 0.000 0.276 120 V C 0.948 177.065 176.094 0.038 0.000 1.028 120 V CA -0.332 61.948 62.300 -0.033 0.000 0.860 120 V CB 0.871 32.675 31.823 -0.032 0.000 0.990 120 V HN 0.757 nan 8.190 nan 0.000 0.453 121 L N 4.204 125.492 121.223 0.109 0.000 2.145 121 L HA 0.193 4.533 4.340 -0.000 0.000 0.201 121 L C 0.337 177.339 176.870 0.219 0.000 1.075 121 L CA 1.059 55.997 54.840 0.163 0.000 0.773 121 L CB 0.062 42.220 42.059 0.165 0.000 0.936 121 L HN 0.642 nan 8.230 nan 0.000 0.451 122 Y N -0.498 119.855 120.300 0.088 0.000 2.442 122 Y HA 0.633 5.183 4.550 -0.000 0.000 0.344 122 Y C -1.287 174.671 175.900 0.096 0.000 0.976 122 Y CA -1.389 56.768 58.100 0.094 0.000 1.040 122 Y CB 1.846 40.373 38.460 0.112 0.000 1.228 122 Y HN -0.323 nan 8.280 nan 0.000 0.451 123 V N 6.015 125.513 119.914 -0.694 0.000 2.789 123 V HA 0.385 4.505 4.120 -0.000 0.000 0.300 123 V C -2.143 173.618 176.094 -0.555 0.000 1.184 123 V CA -0.435 61.522 62.300 -0.573 0.000 0.930 123 V CB 1.942 33.638 31.823 -0.210 0.000 1.041 123 V HN 0.858 nan 8.190 nan 0.000 0.430 124 D N 4.638 124.793 120.400 -0.408 0.000 2.434 124 D HA 0.313 4.952 4.640 -0.000 0.000 0.275 124 D C -0.074 176.151 176.300 -0.125 0.000 1.172 124 D CA -0.274 53.628 54.000 -0.164 0.000 0.916 124 D CB 1.234 42.069 40.800 0.059 0.000 1.041 124 D HN 0.756 nan 8.370 nan 0.000 0.501 125 D N 2.520 122.839 120.400 -0.135 0.000 2.856 125 D HA 0.038 4.678 4.640 -0.000 0.000 0.242 125 D C 0.029 176.233 176.300 -0.160 0.000 1.226 125 D CA -0.342 53.568 54.000 -0.151 0.000 0.855 125 D CB -0.489 40.247 40.800 -0.107 0.000 1.065 125 D HN 0.191 nan 8.370 nan 0.000 0.462 126 N N 0.000 118.586 118.700 -0.191 0.000 1.763 126 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 126 N CA 0.000 52.958 53.050 -0.153 0.000 0.885 126 N CB 0.000 38.378 38.487 -0.181 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667