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 2hfo_1_D DATA FIRST_RESID 4 DATA SEQUENCE MSLYRLIYSS QGIPNLQPQD LKDILESSQR NNPANGITGL LCYSKPAFLQ DATA SEQUENCE VLEGECEQVN ETYHRIVQDE RHHSPQIIEC MPIRRRNFEV WSMQAITVND DATA SEQUENCE LSTEQVKTLV LKYSGFTTLR PSAMDPEQCL NFLLDIAKIY ELSDNFF 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.337 176.300 0.061 0.000 1.140 4 M CA 0.000 55.318 55.300 0.029 0.000 0.988 4 M CB 0.000 32.618 32.600 0.030 0.000 1.302 5 S N 1.512 117.274 115.700 0.104 0.000 2.564 5 S HA 0.613 5.084 4.470 0.001 0.000 0.278 5 S C -0.530 174.215 174.600 0.242 0.000 1.333 5 S CA -0.570 57.737 58.200 0.178 0.000 1.048 5 S CB 0.342 63.719 63.200 0.296 0.000 0.900 5 S HN 0.408 nan 8.310 nan 0.000 0.505 6 L N 5.853 127.178 121.223 0.171 0.000 2.477 6 L HA 0.352 4.692 4.340 0.001 0.000 0.272 6 L C -1.190 175.798 176.870 0.197 0.000 1.157 6 L CA 0.689 55.623 54.840 0.156 0.000 0.889 6 L CB -0.519 41.581 42.059 0.070 0.000 1.158 6 L HN 0.628 nan 8.230 nan 0.000 0.473 7 Y N 4.516 124.838 120.300 0.037 0.000 2.562 7 Y HA 0.652 5.203 4.550 0.001 0.000 0.343 7 Y C -0.040 175.892 175.900 0.053 0.000 1.025 7 Y CA -0.775 57.347 58.100 0.038 0.000 1.082 7 Y CB 1.582 40.061 38.460 0.032 0.000 1.264 7 Y HN 0.542 nan 8.280 nan 0.000 0.478 8 R N 2.593 123.176 120.500 0.139 0.000 2.686 8 R HA 0.722 5.063 4.340 0.001 0.000 0.286 8 R C -2.232 174.150 176.300 0.136 0.000 0.969 8 R CA -0.816 55.364 56.100 0.134 0.000 0.898 8 R CB 1.503 31.860 30.300 0.096 0.000 1.183 8 R HN 0.790 nan 8.270 nan 0.000 0.456 9 L N 5.550 126.843 121.223 0.117 0.000 2.381 9 L HA 0.577 4.917 4.340 0.001 0.000 0.274 9 L C -1.372 175.544 176.870 0.077 0.000 0.988 9 L CA -0.640 54.240 54.840 0.067 0.000 0.824 9 L CB 1.686 43.746 42.059 0.002 0.000 1.263 9 L HN 0.642 nan 8.230 nan 0.000 0.410 10 I N 5.232 125.836 120.570 0.057 0.000 2.404 10 I HA 0.424 4.595 4.170 0.001 0.000 0.293 10 I C -1.038 175.134 176.117 0.092 0.000 0.992 10 I CA -0.621 60.709 61.300 0.050 0.000 1.149 10 I CB 1.444 39.465 38.000 0.034 0.000 1.315 10 I HN 0.557 nan 8.210 nan 0.000 0.446 11 Y N 3.874 124.190 120.300 0.027 0.000 2.581 11 Y HA 0.822 5.373 4.550 0.001 0.000 0.345 11 Y C -0.727 175.240 175.900 0.113 0.000 1.036 11 Y CA -1.060 57.070 58.100 0.050 0.000 1.042 11 Y CB 1.491 39.999 38.460 0.080 0.000 1.289 11 Y HN 0.531 nan 8.280 nan 0.000 0.471 12 S N 1.179 116.998 115.700 0.199 0.000 2.599 12 S HA 0.925 5.395 4.470 0.001 0.000 0.294 12 S C -0.835 173.974 174.600 0.347 0.000 1.094 12 S CA -0.095 58.193 58.200 0.147 0.000 0.931 12 S CB 1.573 64.820 63.200 0.077 0.000 1.093 12 S HN 1.525 nan 8.310 nan 0.000 0.488 13 S N 0.672 116.583 115.700 0.351 0.000 2.671 13 S HA 0.629 5.099 4.470 0.001 0.000 0.277 13 S C -1.860 172.867 174.600 0.211 0.000 1.165 13 S CA -0.944 57.426 58.200 0.283 0.000 0.822 13 S CB 1.429 64.886 63.200 0.427 0.000 1.150 13 S HN 0.633 nan 8.310 nan 0.000 0.479 14 Q N 1.203 121.001 119.800 -0.003 0.000 2.372 14 Q HA 0.481 4.822 4.340 0.001 0.000 0.259 14 Q C 0.384 176.415 176.000 0.052 0.000 0.993 14 Q CA -0.199 55.544 55.803 -0.100 0.000 0.854 14 Q CB 1.028 29.518 28.738 -0.413 0.000 1.231 14 Q HN 0.961 nan 8.270 nan 0.000 0.462 15 G N 2.431 111.383 108.800 0.253 0.000 2.544 15 G HA2 0.339 4.300 3.960 0.001 0.000 0.242 15 G HA3 0.339 4.300 3.960 0.001 0.000 0.242 15 G C 0.474 175.545 174.900 0.285 0.000 1.247 15 G CA -0.536 44.809 45.100 0.407 0.000 0.840 15 G HN 0.693 nan 8.290 nan 0.000 0.578 16 I N -0.137 120.623 120.570 0.317 0.000 2.938 16 I HA 0.305 4.476 4.170 0.001 0.000 0.285 16 I C -2.153 174.072 176.117 0.180 0.000 1.182 16 I CA -1.826 59.634 61.300 0.267 0.000 1.388 16 I CB 0.255 38.378 38.000 0.205 0.000 1.390 16 I HN 0.158 nan 8.210 nan 0.000 0.600 17 P HA 0.014 nan 4.420 nan 0.000 0.266 17 P C -0.182 177.168 177.300 0.083 0.000 1.195 17 P CA 0.350 63.507 63.100 0.096 0.000 0.768 17 P CB 0.196 31.938 31.700 0.069 0.000 0.838 18 N N 0.660 119.405 118.700 0.074 0.000 2.735 18 N HA -0.177 4.563 4.740 0.001 0.000 0.248 18 N C -0.777 174.773 175.510 0.066 0.000 1.083 18 N CA 0.430 53.518 53.050 0.063 0.000 0.703 18 N CB -1.488 37.026 38.487 0.044 0.000 1.005 18 N HN 0.394 nan 8.380 nan 0.000 0.550 19 L N 0.079 121.353 121.223 0.085 0.000 2.601 19 L HA 0.046 4.386 4.340 0.001 0.000 0.277 19 L C 1.486 178.378 176.870 0.036 0.000 1.219 19 L CA 1.022 55.897 54.840 0.058 0.000 0.915 19 L CB 0.015 42.102 42.059 0.047 0.000 1.160 19 L HN 0.463 nan 8.230 nan 0.000 0.494 20 Q N 5.868 125.678 119.800 0.017 0.000 2.221 20 Q HA 0.317 4.658 4.340 0.001 0.000 0.242 20 Q C -1.924 174.072 176.000 -0.006 0.000 0.940 20 Q CA -1.530 54.282 55.803 0.014 0.000 0.896 20 Q CB -0.136 28.610 28.738 0.014 0.000 1.226 20 Q HN 0.514 nan 8.270 nan 0.000 0.463 21 P HA -0.208 nan 4.420 nan 0.000 0.217 21 P C 1.124 178.417 177.300 -0.011 0.000 1.148 21 P CA 1.050 64.148 63.100 -0.003 0.000 0.828 21 P CB 0.445 32.152 31.700 0.012 0.000 0.783 22 Q N 0.080 119.877 119.800 -0.005 0.000 2.226 22 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 22 Q C 1.975 177.967 176.000 -0.013 0.000 0.975 22 Q CA 2.273 58.072 55.803 -0.006 0.000 0.866 22 Q CB -1.059 27.678 28.738 -0.002 0.000 0.915 22 Q HN 0.405 nan 8.270 nan 0.000 0.440 23 D N 0.356 120.746 120.400 -0.018 0.000 2.103 23 D HA -0.078 4.563 4.640 0.001 0.000 0.199 23 D C 2.051 178.327 176.300 -0.040 0.000 0.978 23 D CA 1.061 55.047 54.000 -0.024 0.000 0.829 23 D CB -0.486 40.305 40.800 -0.015 0.000 0.981 23 D HN 0.279 nan 8.370 nan 0.000 0.464 24 L N -0.548 120.640 121.223 -0.058 0.000 2.042 24 L HA -0.172 4.169 4.340 0.001 0.000 0.210 24 L C 2.806 179.658 176.870 -0.031 0.000 1.076 24 L CA 1.883 56.682 54.840 -0.069 0.000 0.749 24 L CB -0.220 41.763 42.059 -0.127 0.000 0.893 24 L HN 0.262 nan 8.230 nan 0.000 0.432 25 K N -0.192 120.195 120.400 -0.021 0.000 2.032 25 K HA -0.230 4.090 4.320 0.001 0.000 0.209 25 K C 1.658 178.253 176.600 -0.008 0.000 1.048 25 K CA 1.938 58.221 56.287 -0.006 0.000 0.927 25 K CB -0.015 32.483 32.500 -0.003 0.000 0.712 25 K HN 0.288 nan 8.250 nan 0.000 0.441 26 D N 0.761 121.150 120.400 -0.018 0.000 2.133 26 D HA -0.191 4.449 4.640 0.001 0.000 0.195 26 D C 1.874 178.152 176.300 -0.036 0.000 0.997 26 D CA 1.242 55.227 54.000 -0.025 0.000 0.840 26 D CB -0.195 40.587 40.800 -0.030 0.000 0.947 26 D HN 0.302 nan 8.370 nan 0.000 0.452 27 I N 0.207 120.746 120.570 -0.051 0.000 2.179 27 I HA -0.241 3.930 4.170 0.001 0.000 0.242 27 I C 2.295 178.398 176.117 -0.024 0.000 1.088 27 I CA 0.782 62.036 61.300 -0.077 0.000 1.357 27 I CB -0.135 37.786 38.000 -0.132 0.000 1.051 27 I HN -0.028 nan 8.210 nan 0.000 0.409 28 L N 0.018 121.255 121.223 0.024 0.000 2.217 28 L HA -0.129 4.211 4.340 0.001 0.000 0.211 28 L C 2.413 179.341 176.870 0.096 0.000 1.107 28 L CA 1.049 55.951 54.840 0.104 0.000 0.783 28 L CB -0.486 41.635 42.059 0.103 0.000 0.919 28 L HN 0.203 nan 8.230 nan 0.000 0.442 29 E N -0.258 119.967 120.200 0.041 0.000 2.077 29 E HA -0.184 4.167 4.350 0.001 0.000 0.193 29 E C 2.328 178.929 176.600 0.002 0.000 0.989 29 E CA 1.520 57.935 56.400 0.026 0.000 0.800 29 E CB -0.011 29.693 29.700 0.008 0.000 0.746 29 E HN 0.367 nan 8.360 nan 0.000 0.452 30 S N 0.670 116.353 115.700 -0.027 0.000 2.356 30 S HA -0.176 4.295 4.470 0.001 0.000 0.223 30 S C 2.243 176.781 174.600 -0.104 0.000 1.032 30 S CA 1.426 59.588 58.200 -0.064 0.000 1.005 30 S CB -0.271 62.879 63.200 -0.083 0.000 0.867 30 S HN 0.378 nan 8.310 nan 0.000 0.449 31 S N 1.580 117.214 115.700 -0.110 0.000 2.383 31 S HA -0.167 4.304 4.470 0.001 0.000 0.227 31 S C 1.914 176.314 174.600 -0.332 0.000 1.026 31 S CA 1.344 59.367 58.200 -0.295 0.000 0.981 31 S CB -0.541 62.504 63.200 -0.259 0.000 0.818 31 S HN 0.378 nan 8.310 nan 0.000 0.472 32 Q N 1.778 121.581 119.800 0.005 0.000 2.170 32 Q HA 0.022 4.362 4.340 0.001 0.000 0.203 32 Q C 2.222 178.221 176.000 -0.002 0.000 0.976 32 Q CA 1.699 57.562 55.803 0.099 0.000 0.858 32 Q CB -0.430 28.412 28.738 0.173 0.000 0.907 32 Q HN 0.705 nan 8.270 nan 0.000 0.433 33 R N -0.711 119.766 120.500 -0.037 0.000 2.073 33 R HA -0.028 4.313 4.340 0.001 0.000 0.229 33 R C 1.417 177.674 176.300 -0.071 0.000 1.120 33 R CA 1.669 57.745 56.100 -0.040 0.000 0.967 33 R CB 0.058 30.334 30.300 -0.040 0.000 0.862 33 R HN 0.328 nan 8.270 nan 0.000 0.436 34 N N -0.122 118.502 118.700 -0.127 0.000 2.428 34 N HA -0.032 4.709 4.740 0.001 0.000 0.181 34 N C 1.191 176.599 175.510 -0.170 0.000 1.028 34 N CA 0.689 53.656 53.050 -0.138 0.000 0.877 34 N CB -0.366 38.029 38.487 -0.153 0.000 1.064 34 N HN 0.147 nan 8.380 nan 0.000 0.434 35 N N 1.744 120.265 118.700 -0.299 0.000 2.043 35 N HA -0.074 4.666 4.740 0.001 0.000 0.193 35 N C -1.057 174.377 175.510 -0.125 0.000 1.037 35 N CA 1.299 54.151 53.050 -0.330 0.000 0.851 35 N CB -1.577 36.441 38.487 -0.782 0.000 1.027 35 N HN 0.227 nan 8.380 nan 0.000 0.422 36 P HA -0.050 nan 4.420 nan 0.000 0.218 36 P C 0.854 178.166 177.300 0.020 0.000 1.148 36 P CA 1.495 64.619 63.100 0.040 0.000 0.822 36 P CB -0.061 31.682 31.700 0.071 0.000 0.784 37 A N -0.741 122.073 122.820 -0.009 0.000 2.066 37 A HA -0.102 4.219 4.320 0.001 0.000 0.218 37 A C 1.814 179.393 177.584 -0.009 0.000 1.157 37 A CA 1.295 53.328 52.037 -0.006 0.000 0.670 37 A CB -0.937 18.053 19.000 -0.017 0.000 0.804 37 A HN 0.123 nan 8.150 nan 0.000 0.453 38 N N -0.625 118.061 118.700 -0.023 0.000 2.270 38 N HA 0.169 4.910 4.740 0.001 0.000 0.198 38 N C 1.011 176.525 175.510 0.005 0.000 1.117 38 N CA 0.863 53.902 53.050 -0.019 0.000 0.845 38 N CB 0.419 38.880 38.487 -0.045 0.000 0.980 38 N HN 0.551 nan 8.380 nan 0.000 0.486 39 G N 0.852 109.667 108.800 0.025 0.000 2.198 39 G HA2 -0.242 3.719 3.960 0.001 0.000 0.260 39 G HA3 -0.242 3.719 3.960 0.001 0.000 0.260 39 G C -0.089 174.858 174.900 0.079 0.000 1.025 39 G CA -0.207 44.928 45.100 0.058 0.000 0.769 39 G HN 0.222 nan 8.290 nan 0.000 0.507 40 I N 1.906 122.510 120.570 0.057 0.000 2.365 40 I HA 0.399 4.569 4.170 0.001 0.000 0.291 40 I C 1.123 177.353 176.117 0.188 0.000 1.004 40 I CA 0.299 61.646 61.300 0.078 0.000 1.311 40 I CB 0.709 38.686 38.000 -0.038 0.000 1.401 40 I HN 0.315 nan 8.210 nan 0.000 0.491 41 T N 1.899 116.604 114.554 0.253 0.000 2.940 41 T HA 0.948 5.298 4.350 0.001 0.000 0.288 41 T C 0.076 174.961 174.700 0.308 0.000 1.045 41 T CA -0.505 61.796 62.100 0.336 0.000 1.018 41 T CB 2.620 71.677 68.868 0.314 0.000 1.151 41 T HN 1.026 nan 8.240 nan 0.000 0.529 42 G N -0.336 108.544 108.800 0.134 0.000 2.320 42 G HA2 0.418 4.378 3.960 0.001 0.000 0.274 42 G HA3 0.418 4.378 3.960 0.001 0.000 0.274 42 G C -2.372 172.190 174.900 -0.564 0.000 1.324 42 G CA -0.321 44.596 45.100 -0.304 0.000 0.957 42 G HN 1.308 nan 8.290 nan 0.000 0.481 43 L N -1.134 119.760 121.223 -0.549 0.000 2.556 43 L HA 0.900 5.240 4.340 0.001 0.000 0.257 43 L C -1.787 174.932 176.870 -0.252 0.000 0.955 43 L CA -0.779 53.708 54.840 -0.588 0.000 0.850 43 L CB 2.015 43.826 42.059 -0.413 0.000 1.398 43 L HN 1.160 nan 8.230 nan 0.000 0.412 44 L N 3.844 124.960 121.223 -0.178 0.000 2.333 44 L HA 0.744 5.085 4.340 0.001 0.000 0.280 44 L C -1.135 175.767 176.870 0.053 0.000 1.004 44 L CA 0.100 54.969 54.840 0.049 0.000 0.820 44 L CB 1.353 43.522 42.059 0.183 0.000 1.247 44 L HN 0.778 nan 8.230 nan 0.000 0.416 45 C N 3.991 123.364 119.300 0.122 0.000 2.435 45 C HA 0.564 5.024 4.460 0.001 0.000 0.333 45 C C -1.022 174.125 174.990 0.262 0.000 1.202 45 C CA -0.593 58.519 59.018 0.156 0.000 1.830 45 C CB 1.201 29.047 27.740 0.178 0.000 2.326 45 C HN 0.727 nan 8.230 nan 0.000 0.507 46 Y N 1.815 122.138 120.300 0.038 0.000 2.329 46 Y HA 0.531 5.082 4.550 0.001 0.000 0.328 46 Y C -0.153 175.680 175.900 -0.111 0.000 0.992 46 Y CA -0.211 57.837 58.100 -0.087 0.000 1.151 46 Y CB 1.384 39.785 38.460 -0.099 0.000 1.150 46 Y HN 0.568 nan 8.280 nan 0.000 0.450 47 S N 5.482 120.837 115.700 -0.575 0.000 2.532 47 S HA 0.542 5.013 4.470 0.001 0.000 0.256 47 S C -0.551 173.612 174.600 -0.729 0.000 1.298 47 S CA -0.445 57.450 58.200 -0.508 0.000 1.166 47 S CB -0.462 62.579 63.200 -0.265 0.000 1.022 47 S HN 0.930 nan 8.310 nan 0.000 0.480 48 K N 4.374 124.207 120.400 -0.945 0.000 2.504 48 K HA 0.186 4.506 4.320 0.001 0.000 0.278 48 K C -1.690 174.671 176.600 -0.399 0.000 1.025 48 K CA -0.293 55.495 56.287 -0.832 0.000 1.093 48 K CB -0.985 31.255 32.500 -0.433 0.000 0.873 48 K HN 0.680 nan 8.250 nan 0.000 0.483 49 P HA 0.242 nan 4.420 nan 0.000 0.262 49 P C -0.216 176.916 177.300 -0.279 0.000 1.304 49 P CA 0.310 63.272 63.100 -0.231 0.000 0.859 49 P CB 0.422 32.089 31.700 -0.055 0.000 1.310 50 A N 0.178 122.773 122.820 -0.375 0.000 2.310 50 A HA 0.615 4.936 4.320 0.001 0.000 0.299 50 A C -0.687 176.746 177.584 -0.252 0.000 1.147 50 A CA -0.403 51.505 52.037 -0.215 0.000 0.818 50 A CB 0.235 19.152 19.000 -0.138 0.000 1.096 50 A HN 0.017 nan 8.150 nan 0.000 0.495 51 F N 0.873 120.909 119.950 0.144 0.000 2.422 51 F HA 0.581 5.109 4.527 0.001 0.000 0.333 51 F C -0.046 175.756 175.800 0.004 0.000 1.095 51 F CA -0.598 57.493 58.000 0.153 0.000 1.038 51 F CB 1.968 41.092 39.000 0.206 0.000 1.156 51 F HN 0.450 nan 8.300 nan 0.000 0.483 52 L N 3.575 124.894 121.223 0.159 0.000 2.409 52 L HA 0.492 4.833 4.340 0.001 0.000 0.272 52 L C -1.197 175.616 176.870 -0.096 0.000 0.980 52 L CA -0.231 54.593 54.840 -0.027 0.000 0.826 52 L CB 1.782 43.849 42.059 0.015 0.000 1.268 52 L HN 0.698 nan 8.230 nan 0.000 0.407 53 Q N 3.204 122.788 119.800 -0.360 0.000 2.372 53 Q HA 0.679 5.020 4.340 0.001 0.000 0.273 53 Q C -2.059 173.834 176.000 -0.179 0.000 1.078 53 Q CA -0.716 54.936 55.803 -0.252 0.000 0.806 53 Q CB 2.815 31.388 28.738 -0.275 0.000 1.332 53 Q HN 0.641 nan 8.270 nan 0.000 0.435 54 V N 5.496 125.351 119.914 -0.099 0.000 2.513 54 V HA 0.620 4.740 4.120 0.001 0.000 0.299 54 V C -1.379 174.721 176.094 0.010 0.000 1.035 54 V CA -0.531 61.721 62.300 -0.080 0.000 0.889 54 V CB 1.405 33.106 31.823 -0.204 0.000 0.988 54 V HN 0.790 nan 8.190 nan 0.000 0.440 55 L N 6.323 127.597 121.223 0.086 0.000 2.356 55 L HA 0.679 5.020 4.340 0.001 0.000 0.277 55 L C -0.387 176.557 176.870 0.124 0.000 0.996 55 L CA -0.445 54.470 54.840 0.125 0.000 0.822 55 L CB 2.002 44.145 42.059 0.139 0.000 1.256 55 L HN 0.617 nan 8.230 nan 0.000 0.413 56 E N 1.582 121.870 120.200 0.146 0.000 2.256 56 E HA 0.844 5.195 4.350 0.001 0.000 0.267 56 E C -0.238 176.457 176.600 0.158 0.000 0.892 56 E CA -0.742 55.762 56.400 0.173 0.000 0.775 56 E CB 2.840 32.677 29.700 0.229 0.000 1.207 56 E HN 0.761 nan 8.360 nan 0.000 0.420 57 G N 1.218 110.110 108.800 0.152 0.000 2.345 57 G HA2 -0.038 3.922 3.960 0.001 0.000 0.285 57 G HA3 -0.038 3.922 3.960 0.001 0.000 0.285 57 G C -1.358 173.617 174.900 0.125 0.000 1.297 57 G CA -0.992 44.182 45.100 0.123 0.000 0.875 57 G HN 0.521 nan 8.290 nan 0.000 0.506 58 E N -0.492 119.760 120.200 0.086 0.000 2.414 58 E HA 0.180 4.530 4.350 0.001 0.000 0.263 58 E C 1.609 178.226 176.600 0.030 0.000 1.000 58 E CA 0.138 56.579 56.400 0.069 0.000 0.914 58 E CB 0.962 30.685 29.700 0.039 0.000 0.948 58 E HN 0.681 nan 8.360 nan 0.000 0.444 59 C N 4.024 123.312 119.300 -0.021 0.000 2.385 59 C HA -0.258 4.202 4.460 0.001 0.000 0.275 59 C C 2.634 177.510 174.990 -0.190 0.000 1.207 59 C CA 2.275 61.123 59.018 -0.283 0.000 1.760 59 C CB -1.203 26.217 27.740 -0.534 0.000 2.051 59 C HN 0.947 nan 8.230 nan 0.000 0.467 60 E N -0.742 119.393 120.200 -0.108 0.000 2.110 60 E HA -0.232 4.119 4.350 0.001 0.000 0.193 60 E C 1.914 178.494 176.600 -0.034 0.000 0.988 60 E CA 1.621 57.979 56.400 -0.070 0.000 0.804 60 E CB -0.619 29.052 29.700 -0.049 0.000 0.745 60 E HN 0.834 nan 8.360 nan 0.000 0.458 61 Q N -0.120 119.668 119.800 -0.019 0.000 2.083 61 Q HA -0.002 4.338 4.340 0.001 0.000 0.198 61 Q C 2.537 178.543 176.000 0.011 0.000 0.969 61 Q CA 1.344 57.144 55.803 -0.004 0.000 0.838 61 Q CB -0.507 28.232 28.738 0.002 0.000 0.900 61 Q HN 0.488 nan 8.270 nan 0.000 0.436 62 V N 1.948 121.873 119.914 0.019 0.000 2.343 62 V HA -0.273 3.847 4.120 0.001 0.000 0.247 62 V C 1.766 177.905 176.094 0.075 0.000 1.051 62 V CA 1.981 64.310 62.300 0.049 0.000 1.036 62 V CB -0.704 31.162 31.823 0.072 0.000 0.654 62 V HN 0.376 nan 8.190 nan 0.000 0.451 63 N N -0.392 118.345 118.700 0.062 0.000 2.106 63 N HA -0.173 4.568 4.740 0.001 0.000 0.188 63 N C 2.038 177.705 175.510 0.261 0.000 1.029 63 N CA 1.152 54.315 53.050 0.187 0.000 0.848 63 N CB -0.167 38.383 38.487 0.105 0.000 1.007 63 N HN 0.401 nan 8.380 nan 0.000 0.423 64 E N 0.628 120.892 120.200 0.107 0.000 2.058 64 E HA -0.184 4.166 4.350 0.001 0.000 0.194 64 E C 1.530 178.157 176.600 0.046 0.000 0.997 64 E CA 1.425 57.862 56.400 0.062 0.000 0.801 64 E CB -0.246 29.457 29.700 0.006 0.000 0.746 64 E HN 0.312 nan 8.360 nan 0.000 0.450 65 T N 0.350 114.918 114.554 0.023 0.000 2.652 65 T HA -0.206 4.145 4.350 0.001 0.000 0.267 65 T C 1.707 176.394 174.700 -0.021 0.000 1.039 65 T CA 1.705 63.794 62.100 -0.019 0.000 1.153 65 T CB -0.771 68.073 68.868 -0.040 0.000 0.863 65 T HN 0.363 nan 8.240 nan 0.000 0.428 66 Y N 1.449 121.685 120.300 -0.107 0.000 2.128 66 Y HA -0.266 4.284 4.550 0.001 0.000 0.284 66 Y C 2.658 178.380 175.900 -0.296 0.000 1.154 66 Y CA 1.702 59.655 58.100 -0.244 0.000 1.149 66 Y CB -0.279 37.998 38.460 -0.305 0.000 0.976 66 Y HN 0.395 nan 8.280 nan 0.000 0.505 67 H N -0.524 118.431 119.070 -0.191 0.000 2.462 67 H HA -0.082 4.475 4.556 0.001 0.000 0.292 67 H C 2.336 177.518 175.328 -0.243 0.000 1.049 67 H CA 1.316 57.204 56.048 -0.267 0.000 1.334 67 H CB -0.123 29.583 29.762 -0.092 0.000 1.404 67 H HN 0.365 nan 8.280 nan 0.000 0.544 68 R N 0.935 121.384 120.500 -0.085 0.000 2.070 68 R HA -0.106 4.234 4.340 0.001 0.000 0.233 68 R C 2.413 178.613 176.300 -0.168 0.000 1.137 68 R CA 1.251 57.288 56.100 -0.106 0.000 0.945 68 R CB -0.228 30.020 30.300 -0.086 0.000 0.845 68 R HN 0.159 nan 8.270 nan 0.000 0.430 69 I N 0.089 120.516 120.570 -0.239 0.000 2.194 69 I HA -0.311 3.860 4.170 0.001 0.000 0.246 69 I C 2.218 178.221 176.117 -0.191 0.000 1.093 69 I CA 1.140 62.298 61.300 -0.238 0.000 1.355 69 I CB -0.260 37.566 38.000 -0.291 0.000 1.046 69 I HN 0.080 nan 8.210 nan 0.000 0.413 70 V N 0.353 119.992 119.914 -0.458 0.000 2.453 70 V HA -0.336 3.785 4.120 0.001 0.000 0.252 70 V C 2.287 178.279 176.094 -0.170 0.000 1.068 70 V CA 1.950 64.003 62.300 -0.411 0.000 1.070 70 V CB -0.619 30.869 31.823 -0.560 0.000 0.664 70 V HN 0.530 nan 8.190 nan 0.000 0.461 71 Q N -1.074 118.657 119.800 -0.116 0.000 2.432 71 Q HA -0.016 4.324 4.340 0.001 0.000 0.205 71 Q C 0.862 176.855 176.000 -0.011 0.000 0.945 71 Q CA -0.035 55.735 55.803 -0.055 0.000 0.924 71 Q CB 0.039 28.744 28.738 -0.054 0.000 1.016 71 Q HN 0.582 nan 8.270 nan 0.000 0.503 72 D N 0.946 121.354 120.400 0.014 0.000 2.487 72 D HA -0.059 4.582 4.640 0.001 0.000 0.243 72 D C 0.782 177.153 176.300 0.118 0.000 1.154 72 D CA 0.590 54.608 54.000 0.031 0.000 0.876 72 D CB 0.988 41.752 40.800 -0.060 0.000 1.161 72 D HN 0.356 nan 8.370 nan 0.000 0.478 73 E N 3.817 124.056 120.200 0.066 0.000 2.511 73 E HA -0.098 4.252 4.350 0.001 0.000 0.196 73 E C 1.771 178.446 176.600 0.125 0.000 1.066 73 E CA 0.551 57.002 56.400 0.085 0.000 0.871 73 E CB -0.267 29.458 29.700 0.042 0.000 0.863 73 E HN 0.518 nan 8.360 nan 0.000 0.520 74 R N -0.559 120.009 120.500 0.114 0.000 2.310 74 R HA 0.168 4.509 4.340 0.001 0.000 0.202 74 R C 0.615 177.083 176.300 0.279 0.000 0.933 74 R CA 0.740 56.915 56.100 0.125 0.000 1.054 74 R CB -0.127 30.183 30.300 0.017 0.000 0.985 74 R HN 0.864 nan 8.270 nan 0.000 0.489 75 H N -2.468 116.690 119.070 0.146 0.000 2.966 75 H HA 0.447 5.003 4.556 0.001 0.000 0.330 75 H C -0.983 174.462 175.328 0.196 0.000 1.292 75 H CA -1.340 54.830 56.048 0.204 0.000 1.127 75 H CB 1.298 31.196 29.762 0.226 0.000 1.863 75 H HN 0.090 nan 8.280 nan 0.000 0.543 76 H N -2.399 116.698 119.070 0.044 0.000 2.942 76 H HA 0.513 5.069 4.556 0.001 0.000 0.316 76 H C -0.635 174.647 175.328 -0.076 0.000 1.323 76 H CA -0.770 55.231 56.048 -0.077 0.000 1.144 76 H CB 1.137 30.901 29.762 0.003 0.000 1.866 76 H HN 0.709 nan 8.280 nan 0.000 0.545 77 S N 0.771 116.483 115.700 0.020 0.000 3.550 77 S HA -0.128 4.342 4.470 0.001 0.000 0.372 77 S C -2.403 172.171 174.600 -0.043 0.000 0.966 77 S CA 0.433 58.635 58.200 0.003 0.000 1.229 77 S CB -2.064 61.157 63.200 0.035 0.000 0.917 77 S HN 0.778 nan 8.310 nan 0.000 0.496 78 P HA 0.160 nan 4.420 nan 0.000 0.268 78 P C -0.400 176.956 177.300 0.094 0.000 1.205 78 P CA 0.303 63.406 63.100 0.006 0.000 0.771 78 P CB 0.488 32.124 31.700 -0.107 0.000 0.858 79 Q N 2.529 122.432 119.800 0.172 0.000 2.290 79 Q HA 0.409 4.750 4.340 0.001 0.000 0.269 79 Q C -0.134 175.962 176.000 0.160 0.000 1.016 79 Q CA -0.699 55.182 55.803 0.131 0.000 0.754 79 Q CB 1.874 30.670 28.738 0.098 0.000 1.247 79 Q HN 0.488 nan 8.270 nan 0.000 0.451 80 I N 3.175 123.799 120.570 0.090 0.000 2.517 80 I HA 0.002 4.172 4.170 0.001 0.000 0.285 80 I C 1.384 177.526 176.117 0.041 0.000 1.106 80 I CA 0.253 61.566 61.300 0.022 0.000 1.402 80 I CB 0.505 38.452 38.000 -0.087 0.000 1.399 80 I HN 0.615 nan 8.210 nan 0.000 0.535 81 I N 4.253 124.854 120.570 0.052 0.000 2.585 81 I HA 0.087 4.257 4.170 0.001 0.000 0.254 81 I C 0.897 177.030 176.117 0.026 0.000 1.129 81 I CA 0.843 62.166 61.300 0.040 0.000 1.455 81 I CB 0.233 38.257 38.000 0.041 0.000 1.111 81 I HN 0.633 nan 8.210 nan 0.000 0.433 82 E N -0.753 119.459 120.200 0.020 0.000 2.375 82 E HA 0.349 4.700 4.350 0.001 0.000 0.280 82 E C -1.959 174.648 176.600 0.012 0.000 0.972 82 E CA -0.660 55.750 56.400 0.016 0.000 0.782 82 E CB 2.534 32.246 29.700 0.021 0.000 1.229 82 E HN 0.065 nan 8.360 nan 0.000 0.439 83 C N 5.856 125.170 119.300 0.022 0.000 2.705 83 C HA 0.804 5.264 4.460 0.001 0.000 0.369 83 C C -1.460 173.564 174.990 0.057 0.000 1.069 83 C CA -0.289 58.769 59.018 0.067 0.000 1.260 83 C CB -0.043 27.739 27.740 0.071 0.000 1.764 83 C HN 0.767 nan 8.230 nan 0.000 0.469 84 M N 5.029 124.586 119.600 -0.072 0.000 2.732 84 M HA 0.649 5.129 4.480 0.001 0.000 0.272 84 M C -3.162 172.627 176.300 -0.852 0.000 1.203 84 M CA -1.502 53.589 55.300 -0.349 0.000 0.841 84 M CB 1.451 33.944 32.600 -0.179 0.000 1.685 84 M HN 0.210 nan 8.290 nan 0.000 0.492 85 P HA 0.392 nan 4.420 nan 0.000 0.271 85 P C -1.104 175.985 177.300 -0.351 0.000 1.218 85 P CA -0.228 62.383 63.100 -0.815 0.000 0.780 85 P CB 0.371 31.807 31.700 -0.440 0.000 0.901 86 I N -1.054 119.395 120.570 -0.202 0.000 2.892 86 I HA 0.520 4.690 4.170 0.001 0.000 0.306 86 I C 0.931 177.009 176.117 -0.065 0.000 1.078 86 I CA -1.219 60.022 61.300 -0.100 0.000 1.032 86 I CB 2.641 40.613 38.000 -0.047 0.000 1.229 86 I HN 0.092 nan 8.210 nan 0.000 0.435 87 R N 2.241 122.708 120.500 -0.055 0.000 2.119 87 R HA 0.108 4.449 4.340 0.001 0.000 0.222 87 R C 0.092 176.355 176.300 -0.062 0.000 1.088 87 R CA 0.785 56.854 56.100 -0.051 0.000 0.984 87 R CB -0.327 29.945 30.300 -0.047 0.000 0.884 87 R HN 0.770 nan 8.270 nan 0.000 0.447 88 R N -0.336 120.122 120.500 -0.071 0.000 2.692 88 R HA 0.428 4.768 4.340 0.001 0.000 0.269 88 R C -1.047 175.197 176.300 -0.093 0.000 1.030 88 R CA -0.927 55.100 56.100 -0.121 0.000 0.882 88 R CB 1.337 31.527 30.300 -0.183 0.000 1.250 88 R HN -0.221 nan 8.270 nan 0.000 0.465 89 R N 0.565 120.982 120.500 -0.138 0.000 2.679 89 R HA 0.162 4.503 4.340 0.001 0.000 0.269 89 R C -0.059 176.288 176.300 0.079 0.000 1.076 89 R CA 0.071 56.190 56.100 0.032 0.000 1.160 89 R CB 0.451 30.836 30.300 0.143 0.000 1.054 89 R HN 0.734 nan 8.270 nan 0.000 0.507 90 N N -0.250 118.578 118.700 0.213 0.000 2.210 90 N HA 0.120 4.860 4.740 0.001 0.000 0.203 90 N C -1.107 174.319 175.510 -0.140 0.000 1.175 90 N CA 0.032 53.115 53.050 0.055 0.000 0.894 90 N CB 0.578 38.956 38.487 -0.180 0.000 1.041 90 N HN 0.252 nan 8.380 nan 0.000 0.506 91 F N 0.266 120.375 119.950 0.266 0.000 2.507 91 F HA 0.525 5.052 4.527 0.001 0.000 0.328 91 F C 0.865 176.811 175.800 0.243 0.000 1.136 91 F CA -0.744 57.334 58.000 0.129 0.000 0.930 91 F CB 1.853 40.897 39.000 0.074 0.000 1.166 91 F HN -0.137 nan 8.300 nan 0.000 0.436 92 E N 1.008 121.367 120.200 0.264 0.000 3.528 92 E HA -0.057 4.294 4.350 0.001 0.000 0.157 92 E C -1.483 175.098 176.600 -0.032 0.000 0.888 92 E CA 0.717 56.929 56.400 -0.312 0.000 2.764 92 E CB -0.642 28.843 29.700 -0.358 0.000 1.460 92 E HN 0.243 nan 8.360 nan 0.000 0.637 93 V N 0.619 120.566 119.914 0.056 0.000 3.181 93 V HA 0.399 4.520 4.120 0.001 0.000 0.308 93 V C -0.840 175.346 176.094 0.153 0.000 1.214 93 V CA -0.206 62.152 62.300 0.096 0.000 1.053 93 V CB 1.651 33.488 31.823 0.024 0.000 1.069 93 V HN 0.484 nan 8.190 nan 0.000 0.441 94 W N 2.140 123.461 121.300 0.035 0.000 2.446 94 W HA 0.331 4.992 4.660 0.001 0.000 0.316 94 W C 0.421 176.942 176.519 0.002 0.000 1.376 94 W CA 0.082 57.431 57.345 0.007 0.000 1.300 94 W CB 1.285 30.747 29.460 0.003 0.000 1.351 94 W HN 0.679 nan 8.180 nan 0.000 0.530 95 S N 6.873 121.974 115.700 -0.998 0.000 2.481 95 S HA -0.063 4.408 4.470 0.001 0.000 0.282 95 S C 1.225 175.287 174.600 -0.896 0.000 1.243 95 S CA -0.238 57.499 58.200 -0.772 0.000 1.078 95 S CB 0.592 63.425 63.200 -0.611 0.000 0.916 95 S HN 0.755 nan 8.310 nan 0.000 0.495 96 M N 4.411 123.791 119.600 -0.366 0.000 2.086 96 M HA -0.084 4.396 4.480 0.001 0.000 0.261 96 M C 1.112 177.348 176.300 -0.106 0.000 1.067 96 M CA 1.393 56.623 55.300 -0.117 0.000 1.116 96 M CB -0.133 32.462 32.600 -0.008 0.000 1.348 96 M HN 0.767 nan 8.290 nan 0.000 0.407 97 Q N 1.011 120.720 119.800 -0.150 0.000 2.304 97 Q HA 0.418 4.759 4.340 0.001 0.000 0.260 97 Q C -0.969 174.924 176.000 -0.178 0.000 0.965 97 Q CA -0.383 55.345 55.803 -0.125 0.000 0.898 97 Q CB 1.164 29.831 28.738 -0.118 0.000 1.196 97 Q HN 0.491 nan 8.270 nan 0.000 0.402 98 A N 4.543 127.300 122.820 -0.104 0.000 2.322 98 A HA 0.431 4.751 4.320 0.001 0.000 0.269 98 A C -0.389 177.123 177.584 -0.121 0.000 1.094 98 A CA -0.593 51.393 52.037 -0.085 0.000 0.807 98 A CB 0.505 19.521 19.000 0.027 0.000 1.047 98 A HN 0.732 nan 8.150 nan 0.000 0.487 99 I N 2.089 122.585 120.570 -0.124 0.000 2.365 99 I HA 0.261 4.431 4.170 0.001 0.000 0.291 99 I C 0.773 176.876 176.117 -0.024 0.000 1.004 99 I CA 0.134 61.330 61.300 -0.173 0.000 1.311 99 I CB 0.806 38.680 38.000 -0.210 0.000 1.401 99 I HN 0.744 nan 8.210 nan 0.000 0.491 100 T N 3.447 117.985 114.554 -0.027 0.000 2.795 100 T HA 0.654 5.004 4.350 0.001 0.000 0.282 100 T C -0.319 174.399 174.700 0.029 0.000 0.980 100 T CA -0.671 61.458 62.100 0.048 0.000 1.012 100 T CB 1.649 70.565 68.868 0.079 0.000 0.936 100 T HN 0.263 nan 8.240 nan 0.000 0.457 101 V N 5.660 125.588 119.914 0.023 0.000 2.380 101 V HA 0.518 4.639 4.120 0.001 0.000 0.286 101 V C 0.038 176.118 176.094 -0.023 0.000 1.015 101 V CA -0.811 61.519 62.300 0.049 0.000 0.834 101 V CB 0.203 32.098 31.823 0.119 0.000 1.009 101 V HN 1.128 nan 8.190 nan 0.000 0.428 102 N N 1.623 120.321 118.700 -0.004 0.000 3.506 102 N HA 0.302 5.042 4.740 0.001 0.000 0.331 102 N C -0.024 175.484 175.510 -0.002 0.000 1.631 102 N CA -0.691 52.339 53.050 -0.032 0.000 0.786 102 N CB 1.725 40.179 38.487 -0.055 0.000 2.023 102 N HN 0.217 nan 8.380 nan 0.000 0.621 103 D N -0.736 119.657 120.400 -0.012 0.000 2.349 103 D HA 0.169 4.809 4.640 0.001 0.000 0.224 103 D C 0.671 176.979 176.300 0.013 0.000 1.029 103 D CA 0.230 54.231 54.000 0.001 0.000 0.879 103 D CB 0.119 40.913 40.800 -0.010 0.000 0.906 103 D HN 0.301 nan 8.370 nan 0.000 0.528 104 L N 0.167 121.401 121.223 0.017 0.000 2.808 104 L HA 0.278 4.618 4.340 0.001 0.000 0.246 104 L C 0.291 177.186 176.870 0.041 0.000 1.153 104 L CA 0.210 55.066 54.840 0.026 0.000 0.956 104 L CB -0.198 41.875 42.059 0.023 0.000 1.270 104 L HN -0.129 nan 8.230 nan 0.000 0.528 105 S N 0.371 116.101 115.700 0.050 0.000 2.576 105 S HA 0.092 4.563 4.470 0.001 0.000 0.272 105 S C 0.719 175.363 174.600 0.072 0.000 1.352 105 S CA -0.038 58.208 58.200 0.077 0.000 1.021 105 S CB 0.706 63.963 63.200 0.095 0.000 0.887 105 S HN 0.257 nan 8.310 nan 0.000 0.542 106 T N 3.007 117.612 114.554 0.085 0.000 2.906 106 T HA 0.003 4.353 4.350 0.001 0.000 0.320 106 T C 1.541 176.274 174.700 0.054 0.000 1.088 106 T CA -0.308 61.827 62.100 0.059 0.000 1.120 106 T CB 0.273 69.169 68.868 0.047 0.000 1.000 106 T HN 0.549 nan 8.240 nan 0.000 0.550 107 E N 1.174 121.396 120.200 0.036 0.000 2.130 107 E HA -0.211 4.139 4.350 0.001 0.000 0.196 107 E C 2.128 178.751 176.600 0.038 0.000 0.998 107 E CA 1.283 57.703 56.400 0.033 0.000 0.806 107 E CB -0.100 29.612 29.700 0.020 0.000 0.738 107 E HN 0.718 nan 8.360 nan 0.000 0.459 108 Q N 0.574 120.391 119.800 0.029 0.000 2.050 108 Q HA -0.136 4.204 4.340 0.001 0.000 0.202 108 Q C 2.277 178.317 176.000 0.067 0.000 0.980 108 Q CA 1.547 57.367 55.803 0.027 0.000 0.840 108 Q CB 0.144 28.877 28.738 -0.008 0.000 0.898 108 Q HN 0.103 nan 8.270 nan 0.000 0.424 109 V N 1.261 121.232 119.914 0.095 0.000 2.295 109 V HA -0.268 3.852 4.120 0.001 0.000 0.246 109 V C 2.211 178.412 176.094 0.179 0.000 1.049 109 V CA 2.108 64.507 62.300 0.165 0.000 1.024 109 V CB -0.500 31.450 31.823 0.211 0.000 0.648 109 V HN 0.341 nan 8.190 nan 0.000 0.447 110 K N -0.312 120.163 120.400 0.126 0.000 2.103 110 K HA -0.176 4.144 4.320 0.001 0.000 0.207 110 K C 2.225 178.886 176.600 0.101 0.000 1.048 110 K CA 1.915 58.267 56.287 0.108 0.000 0.930 110 K CB -0.452 32.092 32.500 0.073 0.000 0.716 110 K HN 0.438 nan 8.250 nan 0.000 0.444 111 T N 1.610 116.214 114.554 0.083 0.000 2.821 111 T HA -0.107 4.243 4.350 0.001 0.000 0.267 111 T C 1.691 176.441 174.700 0.083 0.000 1.046 111 T CA 0.838 62.973 62.100 0.058 0.000 1.139 111 T CB -0.128 68.760 68.868 0.034 0.000 0.871 111 T HN 0.067 nan 8.240 nan 0.000 0.454 112 L N 1.148 122.461 121.223 0.150 0.000 2.046 112 L HA -0.028 4.313 4.340 0.001 0.000 0.208 112 L C 2.406 179.532 176.870 0.426 0.000 1.077 112 L CA 1.360 56.356 54.840 0.261 0.000 0.747 112 L CB -0.547 41.671 42.059 0.264 0.000 0.896 112 L HN 0.072 nan 8.230 nan 0.000 0.432 113 V N -0.837 119.298 119.914 0.368 0.000 2.343 113 V HA -0.276 3.844 4.120 0.001 0.000 0.247 113 V C 2.424 178.585 176.094 0.111 0.000 1.051 113 V CA 1.623 64.042 62.300 0.198 0.000 1.036 113 V CB -0.637 31.228 31.823 0.069 0.000 0.654 113 V HN 0.387 nan 8.190 nan 0.000 0.451 114 L N 0.332 121.602 121.223 0.078 0.000 2.141 114 L HA -0.131 4.209 4.340 0.001 0.000 0.209 114 L C 2.403 179.249 176.870 -0.040 0.000 1.094 114 L CA 1.958 56.804 54.840 0.010 0.000 0.763 114 L CB -0.836 41.222 42.059 -0.002 0.000 0.908 114 L HN 0.309 nan 8.230 nan 0.000 0.437 115 K N -1.850 118.511 120.400 -0.066 0.000 2.209 115 K HA -0.202 4.118 4.320 0.001 0.000 0.204 115 K C 1.123 177.459 176.600 -0.441 0.000 1.048 115 K CA 1.700 57.820 56.287 -0.278 0.000 0.940 115 K CB -0.092 32.166 32.500 -0.404 0.000 0.729 115 K HN 0.435 nan 8.250 nan 0.000 0.451 116 Y N -0.639 119.695 120.300 0.058 0.000 2.500 116 Y HA 0.161 4.712 4.550 0.001 0.000 0.246 116 Y C 0.427 176.325 175.900 -0.003 0.000 1.146 116 Y CA -0.420 57.709 58.100 0.047 0.000 1.230 116 Y CB 1.138 39.666 38.460 0.114 0.000 1.214 116 Y HN 0.056 nan 8.280 nan 0.000 0.526 117 S N -2.101 113.647 115.700 0.081 0.000 2.776 117 S HA 0.533 5.004 4.470 0.001 0.000 0.292 117 S C 0.938 175.528 174.600 -0.017 0.000 1.187 117 S CA -0.312 57.909 58.200 0.036 0.000 0.834 117 S CB 0.951 64.163 63.200 0.021 0.000 1.199 117 S HN 0.059 nan 8.310 nan 0.000 0.514 118 G N -0.881 107.911 108.800 -0.014 0.000 2.712 118 G HA2 0.414 4.374 3.960 0.001 0.000 0.212 118 G HA3 0.414 4.374 3.960 0.001 0.000 0.212 118 G C -0.276 174.330 174.900 -0.490 0.000 1.142 118 G CA 0.347 45.323 45.100 -0.206 0.000 0.789 118 G HN 0.419 nan 8.290 nan 0.000 0.535 119 F N -3.010 116.923 119.950 -0.029 0.000 2.869 119 F HA 0.406 4.933 4.527 0.000 0.000 0.325 119 F C 1.214 176.996 175.800 -0.030 0.000 1.184 119 F CA -0.761 57.221 58.000 -0.029 0.000 0.951 119 F CB 1.156 40.136 39.000 -0.034 0.000 1.421 119 F HN -0.264 nan 8.300 nan 0.000 0.501 120 T N -0.740 113.956 114.554 0.236 0.000 3.067 120 T HA 0.018 4.369 4.350 0.001 0.000 0.257 120 T C 0.507 175.250 174.700 0.070 0.000 1.105 120 T CA 1.131 63.301 62.100 0.117 0.000 1.104 120 T CB -0.253 68.677 68.868 0.103 0.000 0.925 120 T HN 0.599 nan 8.240 nan 0.000 0.498 121 T N 0.909 115.498 114.554 0.058 0.000 2.875 121 T HA 0.556 4.907 4.350 0.001 0.000 0.284 121 T C -0.406 174.260 174.700 -0.057 0.000 0.995 121 T CA -0.904 61.182 62.100 -0.025 0.000 1.060 121 T CB 1.078 69.902 68.868 -0.073 0.000 0.967 121 T HN 0.017 nan 8.240 nan 0.000 0.476 122 L N 4.050 125.202 121.223 -0.119 0.000 2.315 122 L HA 0.477 4.818 4.340 0.001 0.000 0.283 122 L C 0.085 176.862 176.870 -0.155 0.000 1.089 122 L CA 0.123 54.847 54.840 -0.194 0.000 0.833 122 L CB 0.023 41.913 42.059 -0.280 0.000 1.170 122 L HN 0.732 nan 8.230 nan 0.000 0.442 123 R N 5.956 126.383 120.500 -0.121 0.000 2.415 123 R HA 0.306 4.647 4.340 0.001 0.000 0.292 123 R C -1.946 174.313 176.300 -0.068 0.000 1.295 123 R CA -1.427 54.622 56.100 -0.085 0.000 1.137 123 R CB 0.902 31.170 30.300 -0.054 0.000 1.135 123 R HN 0.441 nan 8.270 nan 0.000 0.560 124 P HA -0.223 nan 4.420 nan 0.000 0.217 124 P C 1.221 178.513 177.300 -0.014 0.000 1.148 124 P CA 1.331 64.404 63.100 -0.045 0.000 0.828 124 P CB 0.295 31.978 31.700 -0.027 0.000 0.783 125 S N -0.979 114.717 115.700 -0.008 0.000 2.500 125 S HA -0.053 4.418 4.470 0.001 0.000 0.239 125 S C 1.804 176.412 174.600 0.013 0.000 0.989 125 S CA 1.008 59.212 58.200 0.007 0.000 0.951 125 S CB -1.010 62.194 63.200 0.006 0.000 0.759 125 S HN 0.140 nan 8.310 nan 0.000 0.523 126 A N 0.354 123.181 122.820 0.012 0.000 2.308 126 A HA 0.568 4.888 4.320 0.001 0.000 0.217 126 A C 0.745 178.345 177.584 0.027 0.000 1.216 126 A CA -0.262 51.791 52.037 0.027 0.000 0.864 126 A CB -0.194 18.834 19.000 0.046 0.000 0.902 126 A HN 0.576 nan 8.150 nan 0.000 0.499 127 M N 0.904 120.515 119.600 0.018 0.000 2.508 127 M HA 0.362 4.843 4.480 0.001 0.000 0.327 127 M C -0.781 175.537 176.300 0.030 0.000 1.160 127 M CA -1.032 54.284 55.300 0.026 0.000 0.980 127 M CB 1.727 34.332 32.600 0.008 0.000 1.693 127 M HN 0.343 nan 8.290 nan 0.000 0.452 128 D N 1.248 121.672 120.400 0.040 0.000 2.423 128 D HA 0.322 4.963 4.640 0.001 0.000 0.255 128 D C -2.249 174.071 176.300 0.033 0.000 1.174 128 D CA -1.758 52.264 54.000 0.036 0.000 1.008 128 D CB -0.003 40.820 40.800 0.038 0.000 1.101 128 D HN 0.155 nan 8.370 nan 0.000 0.516 129 P HA -0.186 nan 4.420 nan 0.000 0.216 129 P C 1.171 178.489 177.300 0.030 0.000 1.153 129 P CA 1.591 64.709 63.100 0.030 0.000 0.858 129 P CB 0.073 31.788 31.700 0.026 0.000 0.789 130 E N -0.230 119.989 120.200 0.032 0.000 2.107 130 E HA -0.220 4.130 4.350 0.001 0.000 0.191 130 E C 1.962 178.573 176.600 0.018 0.000 0.982 130 E CA 0.933 57.352 56.400 0.031 0.000 0.809 130 E CB -0.239 29.486 29.700 0.042 0.000 0.756 130 E HN 0.247 nan 8.360 nan 0.000 0.459 131 Q N 0.031 119.858 119.800 0.045 0.000 2.061 131 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 131 Q C 2.491 178.450 176.000 -0.067 0.000 0.984 131 Q CA 2.023 57.850 55.803 0.039 0.000 0.846 131 Q CB -0.241 28.577 28.738 0.133 0.000 0.902 131 Q HN 0.401 nan 8.270 nan 0.000 0.421 132 C N 0.141 119.441 119.300 0.000 0.000 2.398 132 C HA -0.167 4.294 4.460 0.001 0.000 0.276 132 C C 2.597 177.617 174.990 0.051 0.000 1.222 132 C CA 0.657 59.694 59.018 0.032 0.000 1.746 132 C CB -1.018 26.743 27.740 0.035 0.000 2.039 132 C HN 0.519 nan 8.230 nan 0.000 0.470 133 L N 1.646 122.886 121.223 0.028 0.000 2.027 133 L HA -0.068 4.272 4.340 0.001 0.000 0.206 133 L C 2.114 178.974 176.870 -0.017 0.000 1.074 133 L CA 1.950 56.828 54.840 0.063 0.000 0.745 133 L CB -0.912 41.186 42.059 0.065 0.000 0.898 133 L HN 0.288 nan 8.230 nan 0.000 0.433 134 N N -0.887 117.716 118.700 -0.161 0.000 2.188 134 N HA -0.209 4.532 4.740 0.001 0.000 0.184 134 N C 1.826 177.027 175.510 -0.515 0.000 1.018 134 N CA 1.548 54.412 53.050 -0.309 0.000 0.858 134 N CB -0.441 37.849 38.487 -0.329 0.000 0.989 134 N HN 0.490 nan 8.380 nan 0.000 0.426 135 F N 1.607 121.094 119.950 -0.771 0.000 2.102 135 F HA -0.087 4.441 4.527 0.001 0.000 0.298 135 F C 2.070 177.795 175.800 -0.125 0.000 1.105 135 F CA 1.151 58.858 58.000 -0.488 0.000 1.239 135 F CB -0.270 38.564 39.000 -0.276 0.000 0.991 135 F HN -0.076 nan 8.300 nan 0.000 0.474 136 L N -0.076 121.080 121.223 -0.112 0.000 2.083 136 L HA -0.229 4.111 4.340 0.001 0.000 0.209 136 L C 2.466 179.358 176.870 0.036 0.000 1.083 136 L CA 1.063 55.888 54.840 -0.026 0.000 0.752 136 L CB -0.689 41.492 42.059 0.203 0.000 0.899 136 L HN 0.268 nan 8.230 nan 0.000 0.433 137 L N -0.584 120.632 121.223 -0.012 0.000 2.017 137 L HA -0.236 4.105 4.340 0.001 0.000 0.208 137 L C 2.265 179.052 176.870 -0.138 0.000 1.073 137 L CA 1.204 55.952 54.840 -0.153 0.000 0.745 137 L CB -0.589 41.344 42.059 -0.210 0.000 0.894 137 L HN 0.263 nan 8.230 nan 0.000 0.432 138 D N -0.056 120.259 120.400 -0.141 0.000 2.144 138 D HA -0.201 4.440 4.640 0.001 0.000 0.199 138 D C 2.089 178.313 176.300 -0.126 0.000 0.984 138 D CA 1.268 55.215 54.000 -0.089 0.000 0.834 138 D CB -0.049 40.764 40.800 0.021 0.000 0.955 138 D HN 0.300 nan 8.370 nan 0.000 0.465 139 I N 0.369 120.782 120.570 -0.262 0.000 2.439 139 I HA -0.170 4.000 4.170 0.001 0.000 0.251 139 I C 2.095 178.212 176.117 0.000 0.000 1.139 139 I CA 0.746 61.937 61.300 -0.183 0.000 1.438 139 I CB 0.090 37.817 38.000 -0.455 0.000 1.085 139 I HN -0.097 nan 8.210 nan 0.000 0.427 140 A N 0.402 123.208 122.820 -0.022 0.000 1.933 140 A HA -0.268 4.052 4.320 0.001 0.000 0.218 140 A C 2.235 179.825 177.584 0.009 0.000 1.175 140 A CA 1.929 53.985 52.037 0.032 0.000 0.628 140 A CB -0.529 18.532 19.000 0.102 0.000 0.814 140 A HN 0.326 nan 8.150 nan 0.000 0.444 141 K N 1.014 121.393 120.400 -0.035 0.000 2.057 141 K HA -0.097 4.224 4.320 0.001 0.000 0.207 141 K C 1.727 178.300 176.600 -0.044 0.000 1.049 141 K CA 1.838 58.096 56.287 -0.048 0.000 0.931 141 K CB -0.678 31.786 32.500 -0.060 0.000 0.714 141 K HN 0.678 nan 8.250 nan 0.000 0.440 142 I N -2.512 118.032 120.570 -0.044 0.000 3.001 142 I HA -0.089 4.081 4.170 0.001 0.000 0.268 142 I C 0.742 176.713 176.117 -0.242 0.000 1.267 142 I CA 1.146 62.367 61.300 -0.133 0.000 1.472 142 I CB -0.285 37.619 38.000 -0.161 0.000 1.089 142 I HN -0.017 nan 8.210 nan 0.000 0.468 143 Y N 2.037 122.303 120.300 -0.057 0.000 2.524 143 Y HA 0.269 4.820 4.550 0.001 0.000 0.266 143 Y C 0.117 175.987 175.900 -0.050 0.000 1.180 143 Y CA -0.437 57.633 58.100 -0.050 0.000 1.244 143 Y CB 0.375 38.802 38.460 -0.055 0.000 1.125 143 Y HN 0.276 nan 8.280 nan 0.000 0.524 144 E N 0.793 121.019 120.200 0.044 0.000 1.998 144 E HA 0.172 4.523 4.350 0.001 0.000 0.257 144 E C 0.465 177.067 176.600 0.003 0.000 1.038 144 E CA -0.006 56.395 56.400 0.002 0.000 0.869 144 E CB 0.329 30.009 29.700 -0.032 0.000 1.135 144 E HN 0.456 nan 8.360 nan 0.000 0.430 145 L N 0.727 121.960 121.223 0.016 0.000 2.313 145 L HA 0.069 4.410 4.340 0.001 0.000 0.214 145 L C 0.936 177.781 176.870 -0.043 0.000 1.119 145 L CA 0.347 55.176 54.840 -0.018 0.000 0.809 145 L CB 0.153 42.193 42.059 -0.033 0.000 0.933 145 L HN 0.345 nan 8.230 nan 0.000 0.449 146 S N -1.117 114.551 115.700 -0.052 0.000 2.608 146 S HA 0.400 4.870 4.470 0.001 0.000 0.285 146 S C -2.109 172.411 174.600 -0.134 0.000 1.108 146 S CA -0.881 57.256 58.200 -0.105 0.000 0.858 146 S CB 1.492 64.655 63.200 -0.062 0.000 1.077 146 S HN 0.270 nan 8.310 nan 0.000 0.450 147 D N 1.505 121.796 120.400 -0.181 0.000 2.334 147 D HA 0.175 4.816 4.640 0.001 0.000 0.182 147 D C -1.341 174.884 176.300 -0.125 0.000 1.157 147 D CA -0.249 53.661 54.000 -0.149 0.000 0.807 147 D CB 0.472 41.213 40.800 -0.099 0.000 2.649 147 D HN 0.518 nan 8.370 nan 0.000 0.494 148 N N 4.666 123.320 118.700 -0.076 0.000 2.990 148 N HA 0.246 4.986 4.740 0.001 0.000 0.288 148 N C -0.488 175.114 175.510 0.154 0.000 1.624 148 N CA -0.634 52.383 53.050 -0.057 0.000 0.961 148 N CB 0.025 38.470 38.487 -0.069 0.000 1.259 148 N HN 0.441 nan 8.380 nan 0.000 0.489 149 F N 0.594 120.507 119.950 -0.062 0.000 3.100 149 F HA -0.339 4.189 4.527 0.001 0.000 0.283 149 F C 0.709 176.491 175.800 -0.030 0.000 0.900 149 F CA 1.554 59.534 58.000 -0.033 0.000 1.010 149 F CB -2.779 36.207 39.000 -0.023 0.000 1.029 149 F HN 0.403 nan 8.300 nan 0.000 0.637 150 F N 0.000 119.977 119.950 0.045 0.000 2.286 150 F HA 0.000 4.527 4.527 0.001 0.000 0.279 150 F CA 0.000 58.012 58.000 0.020 0.000 1.383 150 F CB 0.000 39.017 39.000 0.029 0.000 1.145 150 F HN 0.000 nan 8.300 nan 0.000 0.574