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 4gch_1_F DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.116 176.117 -0.002 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 17 V N 6.272 126.191 119.914 0.008 0.000 2.408 17 V HA 0.346 4.466 4.120 -0.000 0.000 0.267 17 V C 0.958 177.057 176.094 0.009 0.000 1.047 17 V CA -0.070 62.242 62.300 0.021 0.000 0.937 17 V CB 0.927 32.773 31.823 0.038 0.000 0.999 17 V HN 0.965 nan 8.190 nan 0.000 0.472 18 N N 2.965 121.670 118.700 0.009 0.000 2.869 18 N HA -0.130 4.610 4.740 -0.000 0.000 0.249 18 N C 0.344 175.852 175.510 -0.003 0.000 1.104 18 N CA 1.015 54.067 53.050 0.004 0.000 0.760 18 N CB -0.713 37.777 38.487 0.006 0.000 1.108 18 N HN 0.939 nan 8.380 nan 0.000 0.555 19 G N -0.352 108.441 108.800 -0.011 0.000 2.537 19 G HA2 0.628 4.588 3.960 -0.000 0.000 0.297 19 G HA3 0.628 4.588 3.960 -0.000 0.000 0.297 19 G C -0.276 174.619 174.900 -0.007 0.000 1.310 19 G CA -0.336 44.752 45.100 -0.020 0.000 1.027 19 G HN 0.301 nan 8.290 nan 0.000 0.505 20 E N -0.911 119.289 120.200 -0.001 0.000 2.359 20 E HA 0.334 4.684 4.350 -0.000 0.000 0.266 20 E C -0.801 175.815 176.600 0.027 0.000 0.920 20 E CA -0.780 55.631 56.400 0.018 0.000 0.788 20 E CB 2.171 31.888 29.700 0.029 0.000 1.279 20 E HN 0.491 nan 8.360 nan 0.000 0.438 21 E N 0.594 120.825 120.200 0.051 0.000 2.414 21 E HA 0.222 4.572 4.350 -0.000 0.000 0.263 21 E C -0.773 175.914 176.600 0.145 0.000 1.000 21 E CA -0.249 56.213 56.400 0.103 0.000 0.914 21 E CB 0.641 30.428 29.700 0.145 0.000 0.948 21 E HN 0.503 nan 8.360 nan 0.000 0.444 22 A N 3.267 126.217 122.820 0.216 0.000 2.304 22 A HA 0.260 4.580 4.320 -0.000 0.000 0.271 22 A C -0.295 177.309 177.584 0.033 0.000 1.091 22 A CA -0.633 51.521 52.037 0.195 0.000 0.812 22 A CB 0.798 19.980 19.000 0.303 0.000 1.056 22 A HN 0.468 nan 8.150 nan 0.000 0.489 23 V N 3.350 123.194 119.914 -0.117 0.000 2.572 23 V HA 0.214 4.334 4.120 -0.000 0.000 0.291 23 V C -1.830 173.987 176.094 -0.462 0.000 1.039 23 V CA -0.872 61.251 62.300 -0.295 0.000 1.055 23 V CB 0.792 32.473 31.823 -0.237 0.000 0.969 23 V HN 0.825 nan 8.190 nan 0.000 0.482 24 P HA 0.213 nan 4.420 nan 0.000 0.271 24 P C 0.749 177.838 177.300 -0.353 0.000 1.226 24 P CA 0.859 63.538 63.100 -0.702 0.000 0.765 24 P CB 0.949 32.063 31.700 -0.976 0.000 0.835 25 G N 3.240 111.899 108.800 -0.235 0.000 2.159 25 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.256 25 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.256 25 G C 0.972 175.663 174.900 -0.347 0.000 0.977 25 G CA 0.469 45.440 45.100 -0.214 0.000 0.652 25 G HN 0.637 nan 8.290 nan 0.000 0.531 26 S N -1.714 113.711 115.700 -0.458 0.000 2.515 26 S HA 0.143 4.613 4.470 -0.000 0.000 0.231 26 S C 0.652 174.531 174.600 -1.202 0.000 0.987 26 S CA 0.817 58.564 58.200 -0.754 0.000 0.936 26 S CB -0.254 62.489 63.200 -0.762 0.000 0.766 26 S HN 0.687 nan 8.310 nan 0.000 0.528 27 W N 1.940 122.948 121.300 -0.487 0.000 2.104 27 W HA 0.435 5.095 4.660 -0.000 0.000 0.291 27 W C -2.329 173.631 176.519 -0.932 0.000 0.936 27 W CA -1.948 54.897 57.345 -0.834 0.000 1.856 27 W CB 1.206 30.334 29.460 -0.553 0.000 2.036 27 W HN 0.064 nan 8.180 nan 0.000 0.393 28 P HA -0.127 nan 4.420 nan 0.000 0.237 28 P C 0.708 177.804 177.300 -0.340 0.000 1.178 28 P CA 1.219 64.029 63.100 -0.482 0.000 0.766 28 P CB 0.027 31.506 31.700 -0.369 0.000 0.876 29 W N -0.891 120.418 121.300 0.015 0.000 3.177 29 W HA 0.430 5.090 4.660 -0.000 0.000 0.309 29 W C 0.488 177.047 176.519 0.067 0.000 1.224 29 W CA -0.655 56.692 57.345 0.002 0.000 1.718 29 W CB -1.360 28.105 29.460 0.009 0.000 1.078 29 W HN -0.192 nan 8.180 nan 0.000 0.618 30 Q N 3.151 122.988 119.800 0.062 0.000 2.313 30 Q HA 0.361 4.701 4.340 -0.000 0.000 0.266 30 Q C -0.199 175.933 176.000 0.221 0.000 0.989 30 Q CA -0.099 55.807 55.803 0.172 0.000 0.890 30 Q CB 1.088 29.840 28.738 0.023 0.000 1.200 30 Q HN 0.265 nan 8.270 nan 0.000 0.396 31 V N 0.611 120.681 119.914 0.261 0.000 3.074 31 V HA 0.905 5.025 4.120 -0.000 0.000 0.314 31 V C -0.795 175.451 176.094 0.254 0.000 1.117 31 V CA -0.583 61.851 62.300 0.223 0.000 1.014 31 V CB 2.023 33.933 31.823 0.146 0.000 1.057 31 V HN 0.745 nan 8.190 nan 0.000 0.438 32 S N 2.008 117.770 115.700 0.103 0.000 2.532 32 S HA 0.694 5.164 4.470 -0.000 0.000 0.299 32 S C -0.782 173.740 174.600 -0.130 0.000 1.105 32 S CA -0.755 57.460 58.200 0.025 0.000 1.018 32 S CB 1.013 64.088 63.200 -0.208 0.000 1.021 32 S HN 0.854 nan 8.310 nan 0.000 0.483 33 L N 4.367 125.395 121.223 -0.325 0.000 2.319 33 L HA 0.476 4.816 4.340 -0.000 0.000 0.280 33 L C 0.295 176.827 176.870 -0.564 0.000 1.099 33 L CA -0.254 54.311 54.840 -0.458 0.000 0.828 33 L CB 0.832 42.414 42.059 -0.796 0.000 1.150 33 L HN 0.678 nan 8.230 nan 0.000 0.442 34 Q N 1.577 121.301 119.800 -0.126 0.000 2.394 34 Q HA 0.273 4.613 4.340 -0.000 0.000 0.273 34 Q C -1.003 175.186 176.000 0.315 0.000 1.089 34 Q CA -0.971 54.887 55.803 0.091 0.000 0.812 34 Q CB 2.876 31.611 28.738 -0.005 0.000 1.353 34 Q HN 0.667 nan 8.270 nan 0.000 0.438 35 D N 0.656 121.274 120.400 0.362 0.000 2.440 35 D HA -0.009 4.631 4.640 -0.000 0.000 0.269 35 D C 0.677 177.051 176.300 0.122 0.000 1.249 35 D CA -0.318 53.807 54.000 0.208 0.000 1.055 35 D CB 0.538 41.410 40.800 0.120 0.000 1.104 35 D HN 0.514 nan 8.370 nan 0.000 0.561 36 K N -1.635 118.804 120.400 0.066 0.000 2.486 36 K HA -0.017 4.303 4.320 -0.000 0.000 0.194 36 K C 1.269 177.898 176.600 0.047 0.000 1.033 36 K CA 0.512 56.826 56.287 0.044 0.000 1.004 36 K CB -0.386 32.126 32.500 0.021 0.000 0.798 36 K HN 0.284 nan 8.250 nan 0.000 0.495 37 T N 0.490 115.084 114.554 0.066 0.000 2.985 37 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 37 T C 1.276 176.039 174.700 0.105 0.000 1.076 37 T CA 1.449 63.592 62.100 0.072 0.000 1.135 37 T CB -0.061 68.845 68.868 0.064 0.000 0.890 37 T HN 0.675 nan 8.240 nan 0.000 0.480 38 G N 0.776 109.656 108.800 0.134 0.000 2.211 38 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.201 38 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.201 38 G C 0.104 175.079 174.900 0.125 0.000 0.997 38 G CA -0.274 44.884 45.100 0.098 0.000 0.652 38 G HN 0.502 nan 8.290 nan 0.000 0.500 39 F N 3.857 123.840 119.950 0.056 0.000 2.519 39 F HA 0.559 5.086 4.527 -0.000 0.000 0.375 39 F C 0.915 176.812 175.800 0.162 0.000 1.084 39 F CA -0.684 57.373 58.000 0.095 0.000 1.147 39 F CB -0.055 38.998 39.000 0.088 0.000 1.088 39 F HN 0.353 nan 8.300 nan 0.000 0.555 40 H N 7.189 125.899 119.070 -0.600 0.000 2.929 40 H HA 0.152 4.708 4.556 -0.000 0.000 0.317 40 H C 0.111 174.977 175.328 -0.770 0.000 1.031 40 H CA 0.647 56.343 56.048 -0.586 0.000 1.466 40 H CB 0.288 29.738 29.762 -0.520 0.000 1.482 40 H HN 0.628 nan 8.280 nan 0.000 0.561 41 F N 1.095 120.452 119.950 -0.988 0.000 2.880 41 F HA 0.425 4.952 4.527 0.000 0.000 0.346 41 F C -0.540 175.012 175.800 -0.412 0.000 1.054 41 F CA -0.725 56.952 58.000 -0.538 0.000 1.151 41 F CB -0.064 38.910 39.000 -0.044 0.000 1.066 41 F HN 0.456 nan 8.300 nan 0.000 0.566 42 c N 0.435 118.283 118.600 -1.253 0.000 3.321 42 c HA 0.804 5.374 4.570 -0.000 0.000 0.329 42 c C 0.734 174.543 174.090 -0.469 0.000 1.394 42 c CA -0.376 55.565 56.329 -0.647 0.000 1.291 42 c CB 1.208 43.402 42.510 -0.527 0.000 1.606 42 c HN 0.693 nan 8.230 nan 0.000 0.463 43 G N -0.235 108.506 108.800 -0.099 0.000 2.702 43 G HA2 0.843 4.803 3.960 -0.000 0.000 0.254 43 G HA3 0.843 4.803 3.960 -0.000 0.000 0.254 43 G C -0.355 174.554 174.900 0.014 0.000 1.380 43 G CA 0.055 45.208 45.100 0.089 0.000 1.042 43 G HN 1.516 nan 8.290 nan 0.000 0.557 44 G N -2.053 106.795 108.800 0.080 0.000 2.489 44 G HA2 0.504 4.464 3.960 -0.000 0.000 0.291 44 G HA3 0.504 4.464 3.960 -0.000 0.000 0.291 44 G C -1.446 173.538 174.900 0.141 0.000 1.487 44 G CA -0.229 44.917 45.100 0.076 0.000 0.795 44 G HN 0.866 nan 8.290 nan 0.000 0.513 45 S N -0.262 115.523 115.700 0.142 0.000 2.557 45 S HA 0.527 4.997 4.470 -0.000 0.000 0.291 45 S C -0.165 174.556 174.600 0.201 0.000 1.116 45 S CA -0.564 57.762 58.200 0.209 0.000 0.992 45 S CB 1.512 64.795 63.200 0.139 0.000 1.028 45 S HN 0.595 nan 8.310 nan 0.000 0.484 46 L N 3.918 125.303 121.223 0.271 0.000 2.477 46 L HA 0.239 4.579 4.340 -0.000 0.000 0.272 46 L C 1.363 178.386 176.870 0.256 0.000 1.157 46 L CA 0.128 55.144 54.840 0.292 0.000 0.889 46 L CB 0.176 42.420 42.059 0.308 0.000 1.158 46 L HN 0.771 nan 8.230 nan 0.000 0.473 47 I N 0.493 121.216 120.570 0.254 0.000 3.941 47 I HA 0.265 4.435 4.170 -0.000 0.000 0.321 47 I C 0.578 176.840 176.117 0.242 0.000 1.284 47 I CA -0.085 61.321 61.300 0.177 0.000 1.226 47 I CB -0.103 37.950 38.000 0.088 0.000 1.045 47 I HN 0.863 nan 8.210 nan 0.000 0.420 48 N N 0.803 119.722 118.700 0.366 0.000 3.352 48 N HA -0.035 4.705 4.740 -0.000 0.000 0.325 48 N C -0.496 175.135 175.510 0.202 0.000 1.375 48 N CA -0.125 53.132 53.050 0.345 0.000 0.842 48 N CB 0.140 38.732 38.487 0.175 0.000 1.810 48 N HN -0.053 nan 8.380 nan 0.000 0.418 49 E N 0.033 120.088 120.200 -0.242 0.000 2.481 49 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 49 E C 0.144 176.688 176.600 -0.094 0.000 1.047 49 E CA 0.741 56.903 56.400 -0.397 0.000 0.867 49 E CB -0.632 28.581 29.700 -0.812 0.000 0.858 49 E HN 0.510 nan 8.360 nan 0.000 0.513 50 N N -0.674 118.035 118.700 0.015 0.000 2.170 50 N HA 0.088 4.828 4.740 -0.000 0.000 0.222 50 N C -0.993 174.433 175.510 -0.141 0.000 1.218 50 N CA -0.054 52.946 53.050 -0.084 0.000 0.889 50 N CB 0.566 38.967 38.487 -0.142 0.000 1.083 50 N HN 0.070 nan 8.380 nan 0.000 0.520 51 W N 1.015 122.348 121.300 0.055 0.000 2.968 51 W HA 0.414 5.074 4.660 -0.000 0.000 0.337 51 W C -0.804 175.766 176.519 0.085 0.000 1.060 51 W CA -0.507 56.872 57.345 0.057 0.000 1.240 51 W CB 1.317 30.786 29.460 0.015 0.000 1.370 51 W HN -0.386 nan 8.180 nan 0.000 0.459 52 V N 4.609 124.720 119.914 0.328 0.000 2.472 52 V HA 0.514 4.634 4.120 -0.000 0.000 0.290 52 V C -0.169 176.061 176.094 0.225 0.000 1.037 52 V CA -0.933 61.509 62.300 0.237 0.000 0.908 52 V CB 1.497 33.415 31.823 0.158 0.000 0.985 52 V HN 0.269 nan 8.190 nan 0.000 0.454 53 V N 3.449 123.455 119.914 0.153 0.000 2.472 53 V HA 0.750 4.870 4.120 -0.000 0.000 0.290 53 V C 0.127 176.259 176.094 0.063 0.000 1.037 53 V CA -0.189 62.170 62.300 0.098 0.000 0.908 53 V CB 1.301 33.153 31.823 0.048 0.000 0.985 53 V HN 0.950 nan 8.190 nan 0.000 0.454 54 T N 2.028 116.602 114.554 0.034 0.000 2.618 54 T HA 0.781 5.131 4.350 -0.000 0.000 0.286 54 T C -0.531 174.136 174.700 -0.055 0.000 1.027 54 T CA 0.144 62.237 62.100 -0.012 0.000 1.063 54 T CB 1.803 70.655 68.868 -0.027 0.000 1.440 54 T HN 1.134 nan 8.240 nan 0.000 0.505 55 A N 0.291 123.039 122.820 -0.119 0.000 2.304 55 A HA 0.733 5.053 4.320 -0.000 0.000 0.301 55 A C 1.389 178.795 177.584 -0.296 0.000 1.132 55 A CA 0.215 52.133 52.037 -0.199 0.000 0.819 55 A CB 0.347 19.174 19.000 -0.288 0.000 1.094 55 A HN 1.122 nan 8.150 nan 0.000 0.492 56 A N 0.853 123.449 122.820 -0.372 0.000 1.930 56 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 56 A C 1.783 179.067 177.584 -0.500 0.000 1.175 56 A CA 1.648 53.349 52.037 -0.560 0.000 0.627 56 A CB -0.944 17.422 19.000 -1.056 0.000 0.815 56 A HN 1.080 nan 8.150 nan 0.000 0.443 57 H N -1.612 117.317 119.070 -0.235 0.000 2.521 57 H HA -0.074 4.482 4.556 -0.000 0.000 0.286 57 H C 1.782 177.135 175.328 0.042 0.000 1.034 57 H CA 1.322 57.374 56.048 0.007 0.000 1.278 57 H CB -0.886 28.955 29.762 0.132 0.000 1.386 57 H HN 0.392 nan 8.280 nan 0.000 0.567 58 c N 1.246 119.510 118.600 -0.561 0.000 2.409 58 c HA 0.028 4.598 4.570 -0.000 0.000 0.284 58 c C 2.029 176.157 174.090 0.063 0.000 1.354 58 c CA 1.158 57.408 56.329 -0.131 0.000 1.787 58 c CB -1.440 41.011 42.510 -0.100 0.000 1.900 58 c HN 0.934 nan 8.230 nan 0.000 0.520 59 G N 0.680 109.481 108.800 0.002 0.000 2.323 59 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.292 59 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.292 59 G C 0.010 174.922 174.900 0.021 0.000 1.040 59 G CA 0.323 45.431 45.100 0.013 0.000 0.942 59 G HN 0.449 nan 8.290 nan 0.000 0.506 60 V N 1.050 121.010 119.914 0.077 0.000 2.585 60 V HA 0.492 4.612 4.120 -0.000 0.000 0.296 60 V C 1.314 177.434 176.094 0.043 0.000 1.035 60 V CA 0.786 63.158 62.300 0.121 0.000 1.084 60 V CB 0.817 32.724 31.823 0.140 0.000 0.953 60 V HN 0.898 nan 8.190 nan 0.000 0.483 61 T N 0.563 115.132 114.554 0.025 0.000 2.804 61 T HA 0.362 4.712 4.350 -0.000 0.000 0.272 61 T C 0.825 175.528 174.700 0.005 0.000 0.986 61 T CA 0.153 62.251 62.100 -0.004 0.000 0.999 61 T CB 1.609 70.463 68.868 -0.024 0.000 1.307 61 T HN 0.684 nan 8.240 nan 0.000 0.586 62 T N -1.943 112.604 114.554 -0.012 0.000 3.163 62 T HA 0.208 4.558 4.350 -0.000 0.000 0.252 62 T C 1.215 175.913 174.700 -0.004 0.000 1.056 62 T CA -0.104 61.989 62.100 -0.011 0.000 0.947 62 T CB -0.584 68.266 68.868 -0.031 0.000 1.016 62 T HN 0.447 nan 8.240 nan 0.000 0.554 63 S N 1.602 117.301 115.700 -0.002 0.000 2.593 63 S HA 0.139 4.609 4.470 -0.000 0.000 0.217 63 S C 0.249 174.863 174.600 0.023 0.000 0.966 63 S CA -0.382 57.820 58.200 0.002 0.000 0.914 63 S CB -0.032 63.163 63.200 -0.010 0.000 0.776 63 S HN 0.579 nan 8.310 nan 0.000 0.523 64 D N 1.838 122.265 120.400 0.044 0.000 2.388 64 D HA 0.494 5.134 4.640 -0.000 0.000 0.254 64 D C 0.042 176.385 176.300 0.070 0.000 1.111 64 D CA -0.254 53.804 54.000 0.097 0.000 0.993 64 D CB 1.792 42.698 40.800 0.177 0.000 1.118 64 D HN 0.164 nan 8.370 nan 0.000 0.502 65 V N -2.358 117.603 119.914 0.078 0.000 2.971 65 V HA 0.499 4.619 4.120 -0.000 0.000 0.309 65 V C -0.790 175.314 176.094 0.017 0.000 1.130 65 V CA -0.877 61.445 62.300 0.037 0.000 0.964 65 V CB 1.855 33.692 31.823 0.024 0.000 1.029 65 V HN 0.217 nan 8.190 nan 0.000 0.427 66 V N 4.599 124.520 119.914 0.012 0.000 2.385 66 V HA 0.465 4.585 4.120 -0.000 0.000 0.269 66 V C 0.051 176.152 176.094 0.011 0.000 1.043 66 V CA -0.147 62.160 62.300 0.011 0.000 0.906 66 V CB 1.274 33.116 31.823 0.031 0.000 0.995 66 V HN 0.777 nan 8.190 nan 0.000 0.467 67 V N 4.787 124.697 119.914 -0.006 0.000 2.459 67 V HA 0.880 5.000 4.120 -0.000 0.000 0.295 67 V C 0.272 176.384 176.094 0.030 0.000 1.029 67 V CA -0.393 61.900 62.300 -0.012 0.000 0.874 67 V CB 1.522 33.303 31.823 -0.069 0.000 0.985 67 V HN 0.953 nan 8.190 nan 0.000 0.438 68 A N 2.871 125.725 122.820 0.056 0.000 2.454 68 A HA 0.836 5.156 4.320 -0.000 0.000 0.302 68 A C 0.709 178.344 177.584 0.086 0.000 1.079 68 A CA -0.100 51.993 52.037 0.094 0.000 0.731 68 A CB 1.649 20.715 19.000 0.111 0.000 1.299 68 A HN 2.071 nan 8.150 nan 0.000 0.413 69 G N 0.213 109.074 108.800 0.100 0.000 2.137 69 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.237 69 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.237 69 G C -0.006 174.968 174.900 0.124 0.000 1.002 69 G CA 0.606 45.756 45.100 0.082 0.000 0.702 69 G HN 0.965 nan 8.290 nan 0.000 0.515 70 E N -1.251 119.061 120.200 0.186 0.000 2.266 70 E HA 0.690 5.040 4.350 -0.000 0.000 0.277 70 E C 0.640 177.522 176.600 0.471 0.000 1.018 70 E CA -0.845 55.689 56.400 0.223 0.000 0.840 70 E CB 0.591 30.315 29.700 0.041 0.000 1.082 70 E HN 0.238 nan 8.360 nan 0.000 0.395 71 F N 2.460 122.570 119.950 0.266 0.000 2.282 71 F HA 0.229 4.756 4.527 -0.000 0.000 0.255 71 F C 0.078 176.099 175.800 0.369 0.000 0.959 71 F CA -0.164 58.003 58.000 0.278 0.000 1.170 71 F CB 0.292 39.355 39.000 0.104 0.000 1.376 71 F HN 0.379 nan 8.300 nan 0.000 0.709 72 D N 1.417 121.775 120.400 -0.069 0.000 2.380 72 D HA 0.131 4.771 4.640 -0.000 0.000 0.230 72 D C 0.760 176.999 176.300 -0.102 0.000 1.154 72 D CA 0.071 53.951 54.000 -0.200 0.000 0.859 72 D CB 1.265 42.015 40.800 -0.083 0.000 1.045 72 D HN 0.479 nan 8.370 nan 0.000 0.495 73 Q N 2.332 122.029 119.800 -0.173 0.000 2.248 73 Q HA -0.127 4.213 4.340 -0.000 0.000 0.208 73 Q C 1.516 177.423 176.000 -0.155 0.000 0.984 73 Q CA 1.385 57.014 55.803 -0.288 0.000 0.875 73 Q CB 0.084 28.580 28.738 -0.403 0.000 0.910 73 Q HN 0.573 nan 8.270 nan 0.000 0.433 74 G N 0.242 108.982 108.800 -0.100 0.000 2.939 74 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.210 74 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.210 74 G C 0.307 175.188 174.900 -0.031 0.000 1.160 74 G CA -0.230 44.835 45.100 -0.057 0.000 0.770 74 G HN 0.140 nan 8.290 nan 0.000 0.543 75 S N -0.192 115.496 115.700 -0.020 0.000 2.545 75 S HA 0.411 4.881 4.470 -0.000 0.000 0.275 75 S C 1.259 175.860 174.600 0.003 0.000 1.299 75 S CA -0.278 57.927 58.200 0.007 0.000 1.048 75 S CB 1.486 64.710 63.200 0.040 0.000 0.938 75 S HN 0.065 nan 8.310 nan 0.000 0.496 76 S N 2.339 118.044 115.700 0.008 0.000 2.503 76 S HA 0.039 4.509 4.470 -0.000 0.000 0.217 76 S C 1.595 176.202 174.600 0.012 0.000 0.999 76 S CA 0.625 58.828 58.200 0.005 0.000 0.914 76 S CB -0.080 63.123 63.200 0.005 0.000 0.782 76 S HN 0.811 nan 8.310 nan 0.000 0.520 77 S N 0.746 116.458 115.700 0.020 0.000 2.660 77 S HA 0.278 4.748 4.470 -0.000 0.000 0.227 77 S C -0.051 174.565 174.600 0.027 0.000 0.948 77 S CA -0.446 57.767 58.200 0.022 0.000 0.948 77 S CB -0.141 63.072 63.200 0.022 0.000 0.779 77 S HN 0.385 nan 8.310 nan 0.000 0.487 78 E N 1.752 121.971 120.200 0.031 0.000 2.200 78 E HA 0.188 4.538 4.350 -0.000 0.000 0.283 78 E C -0.463 176.155 176.600 0.029 0.000 1.015 78 E CA -0.383 56.041 56.400 0.039 0.000 0.819 78 E CB 0.815 30.549 29.700 0.057 0.000 1.081 78 E HN 0.251 nan 8.360 nan 0.000 0.397 79 K N 4.780 125.198 120.400 0.029 0.000 2.199 79 K HA 0.065 4.385 4.320 -0.000 0.000 0.226 79 K C -0.101 176.518 176.600 0.032 0.000 1.237 79 K CA -0.080 56.222 56.287 0.026 0.000 1.170 79 K CB -0.732 31.782 32.500 0.023 0.000 1.418 79 K HN 0.399 nan 8.250 nan 0.000 0.255 80 I N -1.478 119.110 120.570 0.029 0.000 2.934 80 I HA 0.223 4.393 4.170 -0.000 0.000 0.315 80 I C -0.372 175.763 176.117 0.030 0.000 0.997 80 I CA -0.891 60.428 61.300 0.032 0.000 1.184 80 I CB 1.067 39.077 38.000 0.017 0.000 1.400 80 I HN 0.117 nan 8.210 nan 0.000 0.549 81 Q N 2.707 122.529 119.800 0.037 0.000 2.357 81 Q HA 0.395 4.735 4.340 -0.000 0.000 0.266 81 Q C -1.278 174.739 176.000 0.027 0.000 1.021 81 Q CA -0.689 55.136 55.803 0.038 0.000 0.784 81 Q CB 1.845 30.618 28.738 0.059 0.000 1.243 81 Q HN 0.451 nan 8.270 nan 0.000 0.465 82 K N 3.834 124.244 120.400 0.017 0.000 2.284 82 K HA 0.316 4.636 4.320 -0.000 0.000 0.287 82 K C -0.656 175.952 176.600 0.014 0.000 1.081 82 K CA -0.117 56.176 56.287 0.010 0.000 0.910 82 K CB 0.542 33.044 32.500 0.003 0.000 1.088 82 K HN 0.446 nan 8.250 nan 0.000 0.478 83 L N 3.626 124.859 121.223 0.017 0.000 2.307 83 L HA 0.379 4.719 4.340 -0.000 0.000 0.284 83 L C 0.157 177.030 176.870 0.005 0.000 1.023 83 L CA -0.907 53.941 54.840 0.013 0.000 0.810 83 L CB 1.161 43.236 42.059 0.026 0.000 1.231 83 L HN 0.311 nan 8.230 nan 0.000 0.423 84 K N 3.880 124.278 120.400 -0.005 0.000 2.276 84 K HA 0.475 4.795 4.320 -0.000 0.000 0.283 84 K C -0.576 176.009 176.600 -0.026 0.000 1.044 84 K CA -0.396 55.884 56.287 -0.011 0.000 0.944 84 K CB 1.443 33.935 32.500 -0.014 0.000 1.012 84 K HN 0.440 nan 8.250 nan 0.000 0.472 85 I N 2.443 122.999 120.570 -0.022 0.000 2.395 85 I HA 0.020 4.190 4.170 -0.000 0.000 0.289 85 I C 1.133 177.217 176.117 -0.056 0.000 1.023 85 I CA 0.012 61.288 61.300 -0.039 0.000 1.350 85 I CB 1.521 39.512 38.000 -0.015 0.000 1.409 85 I HN 0.779 nan 8.210 nan 0.000 0.507 86 A N 6.583 129.351 122.820 -0.087 0.000 1.871 86 A HA 0.215 4.535 4.320 -0.000 0.000 0.211 86 A C 0.839 178.366 177.584 -0.095 0.000 1.207 86 A CA 0.934 52.919 52.037 -0.087 0.000 0.620 86 A CB 0.259 19.196 19.000 -0.104 0.000 0.860 86 A HN 0.682 nan 8.150 nan 0.000 0.450 87 K N -0.437 119.891 120.400 -0.119 0.000 2.523 87 K HA 0.549 4.869 4.320 -0.000 0.000 0.257 87 K C -1.881 174.611 176.600 -0.180 0.000 0.932 87 K CA -0.545 55.624 56.287 -0.197 0.000 0.812 87 K CB 2.725 35.043 32.500 -0.302 0.000 1.326 87 K HN 0.056 nan 8.250 nan 0.000 0.433 88 V N 2.237 122.006 119.914 -0.242 0.000 2.513 88 V HA 0.510 4.630 4.120 -0.000 0.000 0.299 88 V C -0.838 175.153 176.094 -0.172 0.000 1.035 88 V CA -0.787 61.465 62.300 -0.080 0.000 0.889 88 V CB 0.867 32.671 31.823 -0.031 0.000 0.988 88 V HN 0.577 nan 8.190 nan 0.000 0.440 89 F N 2.713 122.734 119.950 0.118 0.000 2.443 89 F HA 0.482 5.009 4.527 0.000 0.000 0.369 89 F C 0.470 176.311 175.800 0.068 0.000 1.090 89 F CA -0.593 57.479 58.000 0.120 0.000 1.129 89 F CB 1.302 40.426 39.000 0.207 0.000 1.367 89 F HN 0.341 nan 8.300 nan 0.000 0.465 90 K N 2.142 122.640 120.400 0.163 0.000 2.322 90 K HA 0.097 4.417 4.320 -0.000 0.000 0.283 90 K C 0.317 176.994 176.600 0.129 0.000 1.042 90 K CA -0.497 55.841 56.287 0.086 0.000 0.958 90 K CB 0.440 32.978 32.500 0.064 0.000 0.984 90 K HN 0.382 nan 8.250 nan 0.000 0.473 91 N N 1.500 120.258 118.700 0.097 0.000 2.454 91 N HA -0.083 4.657 4.740 -0.000 0.000 0.260 91 N C 0.444 176.040 175.510 0.144 0.000 1.218 91 N CA 0.370 53.485 53.050 0.108 0.000 0.904 91 N CB 0.904 39.440 38.487 0.081 0.000 1.065 91 N HN 0.595 nan 8.380 nan 0.000 0.462 92 S N 3.123 118.896 115.700 0.122 0.000 2.547 92 S HA -0.015 4.455 4.470 -0.000 0.000 0.235 92 S C 0.980 175.647 174.600 0.111 0.000 0.980 92 S CA 0.508 58.778 58.200 0.117 0.000 0.941 92 S CB 0.002 63.256 63.200 0.090 0.000 0.763 92 S HN 0.584 nan 8.310 nan 0.000 0.532 93 K N 0.414 120.882 120.400 0.112 0.000 2.379 93 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 93 K C 0.180 176.856 176.600 0.127 0.000 1.031 93 K CA -0.277 56.064 56.287 0.091 0.000 1.037 93 K CB -0.508 32.035 32.500 0.072 0.000 0.824 93 K HN 0.548 nan 8.250 nan 0.000 0.516 94 Y N 3.423 123.745 120.300 0.036 0.000 2.895 94 Y HA -0.120 4.430 4.550 -0.000 0.000 0.334 94 Y C -0.064 175.858 175.900 0.038 0.000 1.261 94 Y CA -0.197 57.928 58.100 0.042 0.000 1.560 94 Y CB 0.053 38.543 38.460 0.050 0.000 1.253 94 Y HN -0.021 nan 8.280 nan 0.000 0.582 95 N N 4.019 122.346 118.700 -0.621 0.000 2.540 95 N HA 0.084 4.824 4.740 -0.000 0.000 0.275 95 N C 0.066 175.112 175.510 -0.772 0.000 1.053 95 N CA 0.107 52.816 53.050 -0.569 0.000 0.876 95 N CB 1.619 39.976 38.487 -0.216 0.000 1.284 95 N HN 0.698 nan 8.380 nan 0.000 0.518 96 S N 2.861 118.069 115.700 -0.820 0.000 2.447 96 S HA -0.017 4.453 4.470 -0.000 0.000 0.233 96 S C 1.461 175.951 174.600 -0.184 0.000 1.006 96 S CA 0.759 58.688 58.200 -0.451 0.000 0.957 96 S CB 0.061 63.111 63.200 -0.249 0.000 0.773 96 S HN 0.513 nan 8.310 nan 0.000 0.507 97 L N 1.324 122.442 121.223 -0.175 0.000 2.270 97 L HA 0.132 4.472 4.340 -0.000 0.000 0.210 97 L C 2.529 179.353 176.870 -0.075 0.000 1.104 97 L CA 1.793 56.577 54.840 -0.092 0.000 0.804 97 L CB -0.791 41.223 42.059 -0.075 0.000 0.937 97 L HN 0.546 nan 8.230 nan 0.000 0.450 98 T N -5.142 109.351 114.554 -0.101 0.000 2.985 98 T HA 0.238 4.588 4.350 -0.000 0.000 0.254 98 T C 0.990 175.677 174.700 -0.022 0.000 1.021 98 T CA -0.091 61.977 62.100 -0.053 0.000 0.957 98 T CB 0.133 68.974 68.868 -0.047 0.000 1.047 98 T HN 0.102 nan 8.240 nan 0.000 0.511 99 I N 1.373 121.924 120.570 -0.031 0.000 6.250 99 I HA -0.230 3.940 4.170 -0.000 0.000 0.126 99 I C 0.010 176.218 176.117 0.151 0.000 1.820 99 I CA 0.167 61.550 61.300 0.137 0.000 2.062 99 I CB -2.302 35.780 38.000 0.137 0.000 3.453 99 I HN 0.520 nan 8.210 nan 0.000 0.177 100 N N 3.036 121.777 118.700 0.070 0.000 2.455 100 N HA 0.201 4.941 4.740 -0.000 0.000 0.280 100 N C 0.321 175.939 175.510 0.181 0.000 1.055 100 N CA -0.280 52.822 53.050 0.088 0.000 0.961 100 N CB 0.543 39.047 38.487 0.027 0.000 1.121 100 N HN 0.338 nan 8.380 nan 0.000 0.476 101 N N 2.034 120.842 118.700 0.181 0.000 2.771 101 N HA -0.180 4.559 4.740 -0.000 0.000 0.249 101 N C -1.356 174.296 175.510 0.237 0.000 1.069 101 N CA 0.420 53.578 53.050 0.181 0.000 0.688 101 N CB -1.104 37.472 38.487 0.149 0.000 0.928 101 N HN 0.690 nan 8.380 nan 0.000 0.551 102 D N 1.136 121.652 120.400 0.193 0.000 2.619 102 D HA 0.384 5.024 4.640 -0.000 0.000 0.224 102 D C -0.301 175.977 176.300 -0.038 0.000 1.133 102 D CA 0.043 54.079 54.000 0.060 0.000 1.017 102 D CB 0.007 40.942 40.800 0.226 0.000 1.077 102 D HN 0.363 nan 8.370 nan 0.000 0.503 103 I N 1.708 122.225 120.570 -0.090 0.000 2.610 103 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 103 I C -1.128 174.948 176.117 -0.069 0.000 1.163 103 I CA -0.286 60.980 61.300 -0.056 0.000 1.044 103 I CB 2.261 40.255 38.000 -0.011 0.000 1.251 103 I HN -0.007 nan 8.210 nan 0.000 0.424 104 T N 7.392 121.921 114.554 -0.042 0.000 2.928 104 T HA 0.532 4.882 4.350 -0.000 0.000 0.296 104 T C -0.423 174.338 174.700 0.101 0.000 1.000 104 T CA -0.333 61.779 62.100 0.020 0.000 0.989 104 T CB 1.659 70.511 68.868 -0.026 0.000 1.005 104 T HN 0.306 nan 8.240 nan 0.000 0.442 105 L N 3.601 124.947 121.223 0.205 0.000 2.399 105 L HA 0.639 4.979 4.340 -0.000 0.000 0.266 105 L C -0.590 176.562 176.870 0.469 0.000 1.114 105 L CA -0.794 54.245 54.840 0.332 0.000 0.804 105 L CB 0.819 43.043 42.059 0.274 0.000 1.146 105 L HN 0.395 nan 8.230 nan 0.000 0.451 106 L N 2.608 124.104 121.223 0.455 0.000 2.376 106 L HA 0.434 4.774 4.340 -0.000 0.000 0.275 106 L C -0.614 176.253 176.870 -0.006 0.000 0.987 106 L CA -0.818 54.174 54.840 0.252 0.000 0.828 106 L CB 1.748 43.883 42.059 0.128 0.000 1.249 106 L HN 0.363 nan 8.230 nan 0.000 0.409 107 K N 4.306 124.496 120.400 -0.351 0.000 2.248 107 K HA 0.559 4.879 4.320 -0.000 0.000 0.281 107 K C -1.109 175.224 176.600 -0.446 0.000 1.054 107 K CA -0.035 55.666 56.287 -0.977 0.000 0.903 107 K CB 0.699 32.729 32.500 -0.784 0.000 1.077 107 K HN 0.499 nan 8.250 nan 0.000 0.474 108 L N 3.889 124.859 121.223 -0.423 0.000 2.292 108 L HA 0.263 4.603 4.340 -0.000 0.000 0.284 108 L C 1.359 178.127 176.870 -0.171 0.000 1.065 108 L CA -0.354 54.359 54.840 -0.212 0.000 0.806 108 L CB 1.601 43.580 42.059 -0.133 0.000 1.175 108 L HN 0.951 nan 8.230 nan 0.000 0.431 109 S N 0.533 116.168 115.700 -0.108 0.000 2.428 109 S HA -0.029 4.441 4.470 -0.000 0.000 0.230 109 S C 0.786 175.350 174.600 -0.060 0.000 1.014 109 S CA 0.404 58.558 58.200 -0.077 0.000 0.957 109 S CB -0.070 63.096 63.200 -0.056 0.000 0.784 109 S HN 0.670 nan 8.310 nan 0.000 0.499 110 T N 2.889 117.412 114.554 -0.052 0.000 2.788 110 T HA 0.746 5.096 4.350 -0.000 0.000 0.296 110 T C -0.081 174.596 174.700 -0.038 0.000 1.009 110 T CA -0.271 61.808 62.100 -0.036 0.000 0.949 110 T CB 1.265 70.122 68.868 -0.018 0.000 0.946 110 T HN 0.536 nan 8.240 nan 0.000 0.453 111 A N 3.010 125.804 122.820 -0.044 0.000 2.561 111 A HA 0.562 4.882 4.320 -0.000 0.000 0.234 111 A C 0.852 178.423 177.584 -0.022 0.000 1.055 111 A CA -0.454 51.552 52.037 -0.052 0.000 0.756 111 A CB -0.154 18.805 19.000 -0.069 0.000 0.986 111 A HN 1.064 nan 8.150 nan 0.000 0.505 112 A N 2.267 125.077 122.820 -0.016 0.000 2.354 112 A HA 0.519 4.839 4.320 -0.000 0.000 0.269 112 A C 0.675 178.290 177.584 0.053 0.000 1.109 112 A CA 0.158 52.246 52.037 0.085 0.000 0.800 112 A CB 0.251 19.395 19.000 0.239 0.000 1.045 112 A HN 1.203 nan 8.150 nan 0.000 0.489 113 S N 2.367 118.143 115.700 0.125 0.000 2.399 113 S HA 0.530 5.000 4.470 -0.000 0.000 0.301 113 S C -0.397 174.365 174.600 0.270 0.000 1.093 113 S CA -0.524 57.746 58.200 0.115 0.000 1.077 113 S CB -0.772 62.474 63.200 0.077 0.000 0.980 113 S HN 0.366 nan 8.310 nan 0.000 0.494 114 F N 3.164 123.137 119.950 0.038 0.000 2.444 114 F HA 0.526 5.053 4.527 -0.000 0.000 0.331 114 F C 1.389 177.207 175.800 0.030 0.000 1.167 114 F CA -0.832 57.194 58.000 0.044 0.000 1.262 114 F CB 0.717 39.752 39.000 0.057 0.000 1.196 114 F HN 0.679 nan 8.300 nan 0.000 0.583 115 S N 0.265 116.068 115.700 0.172 0.000 2.862 115 S HA 0.199 4.669 4.470 -0.000 0.000 0.300 115 S C 0.322 174.929 174.600 0.012 0.000 1.240 115 S CA -0.733 57.514 58.200 0.077 0.000 1.025 115 S CB 1.486 64.720 63.200 0.056 0.000 1.340 115 S HN 0.382 nan 8.310 nan 0.000 0.544 116 Q N 0.986 120.780 119.800 -0.010 0.000 2.224 116 Q HA 0.031 4.371 4.340 -0.000 0.000 0.203 116 Q C 1.570 177.517 176.000 -0.088 0.000 0.970 116 Q CA 2.138 57.913 55.803 -0.046 0.000 0.865 116 Q CB -0.267 28.443 28.738 -0.048 0.000 0.922 116 Q HN 0.892 nan 8.270 nan 0.000 0.445 117 T N -4.205 110.305 114.554 -0.073 0.000 3.044 117 T HA 0.346 4.696 4.350 -0.000 0.000 0.260 117 T C -0.074 174.559 174.700 -0.112 0.000 1.019 117 T CA -0.330 61.710 62.100 -0.100 0.000 0.921 117 T CB 0.661 69.490 68.868 -0.065 0.000 1.053 117 T HN -0.061 nan 8.240 nan 0.000 0.533 118 V N 2.688 122.532 119.914 -0.116 0.000 2.443 118 V HA 0.779 4.899 4.120 -0.000 0.000 0.293 118 V C -0.464 175.285 176.094 -0.576 0.000 1.021 118 V CA -0.356 61.832 62.300 -0.186 0.000 0.848 118 V CB 1.448 33.288 31.823 0.028 0.000 0.998 118 V HN 0.740 nan 8.190 nan 0.000 0.424 119 S N 3.521 118.743 115.700 -0.796 0.000 2.661 119 S HA 0.923 5.393 4.470 -0.000 0.000 0.268 119 S C -0.667 173.601 174.600 -0.554 0.000 1.162 119 S CA -0.350 57.177 58.200 -1.123 0.000 0.817 119 S CB 1.822 64.781 63.200 -0.403 0.000 1.141 119 S HN 1.341 nan 8.310 nan 0.000 0.477 120 A N 0.325 123.039 122.820 -0.177 0.000 2.312 120 A HA 0.830 5.150 4.320 -0.000 0.000 0.326 120 A C -0.020 177.648 177.584 0.140 0.000 1.172 120 A CA -0.726 51.404 52.037 0.155 0.000 0.821 120 A CB 1.123 20.314 19.000 0.319 0.000 1.166 120 A HN 1.440 nan 8.150 nan 0.000 0.493 121 V N 1.402 121.267 119.914 -0.081 0.000 3.134 121 V HA 0.465 4.585 4.120 -0.000 0.000 0.313 121 V C 0.013 175.946 176.094 -0.269 0.000 1.069 121 V CA -0.566 61.371 62.300 -0.605 0.000 1.048 121 V CB 1.384 32.455 31.823 -1.253 0.000 1.119 121 V HN 1.004 nan 8.190 nan 0.000 0.461 122 C N 4.000 123.126 119.300 -0.291 0.000 2.365 122 C HA 0.543 5.003 4.460 -0.000 0.000 0.351 122 C C 0.118 175.024 174.990 -0.140 0.000 1.240 122 C CA -0.902 58.033 59.018 -0.140 0.000 2.062 122 C CB 0.176 27.868 27.740 -0.080 0.000 2.387 122 C HN 0.742 nan 8.230 nan 0.000 0.537 123 L N 4.668 125.842 121.223 -0.081 0.000 2.350 123 L HA 0.406 4.746 4.340 -0.000 0.000 0.275 123 L C -1.528 175.333 176.870 -0.015 0.000 1.099 123 L CA -0.998 53.804 54.840 -0.063 0.000 0.808 123 L CB 0.652 42.678 42.059 -0.056 0.000 1.149 123 L HN 0.559 nan 8.230 nan 0.000 0.442 124 P HA 0.253 nan 4.420 nan 0.000 0.278 124 P C -0.714 176.616 177.300 0.050 0.000 1.266 124 P CA -0.567 62.593 63.100 0.101 0.000 0.807 124 P CB 0.910 32.747 31.700 0.229 0.000 1.094 125 S N -0.460 115.268 115.700 0.045 0.000 2.603 125 S HA 0.331 4.801 4.470 -0.000 0.000 0.268 125 S C 1.549 176.161 174.600 0.020 0.000 1.317 125 S CA 0.008 58.217 58.200 0.013 0.000 1.012 125 S CB 0.867 64.064 63.200 -0.004 0.000 0.926 125 S HN 0.588 nan 8.310 nan 0.000 0.539 126 A N 1.926 124.749 122.820 0.005 0.000 2.019 126 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 126 A C 2.250 179.840 177.584 0.010 0.000 1.164 126 A CA 1.852 53.894 52.037 0.009 0.000 0.644 126 A CB -1.030 17.970 19.000 -0.001 0.000 0.805 126 A HN 0.869 nan 8.150 nan 0.000 0.449 127 S N 0.130 115.828 115.700 -0.003 0.000 2.402 127 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 127 S C 0.336 174.916 174.600 -0.033 0.000 1.021 127 S CA 0.496 58.685 58.200 -0.018 0.000 0.974 127 S CB -0.647 62.537 63.200 -0.027 0.000 0.800 127 S HN 0.463 nan 8.310 nan 0.000 0.484 128 D N 2.957 123.340 120.400 -0.028 0.000 2.583 128 D HA 0.238 4.878 4.640 -0.000 0.000 0.232 128 D C -0.392 175.827 176.300 -0.134 0.000 1.128 128 D CA 0.748 54.686 54.000 -0.104 0.000 0.859 128 D CB 0.192 40.991 40.800 -0.001 0.000 1.169 128 D HN 0.408 nan 8.370 nan 0.000 0.481 129 D N 0.749 120.956 120.400 -0.321 0.000 2.193 129 D HA 0.461 5.101 4.640 -0.000 0.000 0.249 129 D C -1.133 174.753 176.300 -0.691 0.000 1.034 129 D CA -0.430 53.396 54.000 -0.291 0.000 0.902 129 D CB 0.409 41.081 40.800 -0.213 0.000 1.182 129 D HN 0.171 nan 8.370 nan 0.000 0.436 130 F N 1.777 121.719 119.950 -0.013 0.000 3.483 130 F HA 0.377 4.904 4.527 -0.000 0.000 0.393 130 F C 0.075 175.869 175.800 -0.010 0.000 1.240 130 F CA -1.082 56.911 58.000 -0.013 0.000 1.320 130 F CB 0.809 39.799 39.000 -0.017 0.000 1.965 130 F HN 0.401 nan 8.300 nan 0.000 0.715 131 A N 1.863 124.739 122.820 0.094 0.000 2.540 131 A HA 0.578 4.898 4.320 -0.000 0.000 0.239 131 A C 0.608 178.230 177.584 0.062 0.000 1.061 131 A CA 0.217 52.288 52.037 0.056 0.000 0.758 131 A CB 0.100 19.114 19.000 0.025 0.000 0.991 131 A HN 0.943 nan 8.150 nan 0.000 0.502 132 A N 1.726 124.572 122.820 0.043 0.000 2.520 132 A HA 0.509 4.829 4.320 -0.000 0.000 0.245 132 A C 1.551 179.153 177.584 0.029 0.000 1.072 132 A CA 0.778 52.836 52.037 0.034 0.000 0.761 132 A CB -0.536 18.478 19.000 0.024 0.000 1.004 132 A HN 2.702 nan 8.150 nan 0.000 0.499 133 G N 1.790 110.606 108.800 0.027 0.000 2.307 133 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.210 133 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.210 133 G C 0.454 175.371 174.900 0.029 0.000 1.005 133 G CA 0.110 45.223 45.100 0.023 0.000 0.634 133 G HN 1.232 nan 8.290 nan 0.000 0.496 134 T N 3.041 117.620 114.554 0.042 0.000 2.867 134 T HA 0.439 4.789 4.350 -0.000 0.000 0.297 134 T C 0.463 175.188 174.700 0.041 0.000 0.989 134 T CA 0.995 63.127 62.100 0.053 0.000 1.159 134 T CB 1.137 70.059 68.868 0.091 0.000 0.928 134 T HN 0.295 nan 8.240 nan 0.000 0.538 135 T N 4.086 118.662 114.554 0.037 0.000 2.780 135 T HA 0.400 4.750 4.350 -0.000 0.000 0.294 135 T C 0.325 175.039 174.700 0.024 0.000 0.949 135 T CA -0.569 61.546 62.100 0.025 0.000 1.074 135 T CB 0.045 68.927 68.868 0.024 0.000 0.910 135 T HN 0.722 nan 8.240 nan 0.000 0.501 136 C N 2.558 121.857 119.300 -0.001 0.000 3.119 136 C HA 0.892 5.352 4.460 -0.000 0.000 0.359 136 C C -0.372 174.589 174.990 -0.048 0.000 1.486 136 C CA -0.624 58.378 59.018 -0.028 0.000 1.556 136 C CB 1.760 29.460 27.740 -0.067 0.000 2.063 136 C HN 0.638 nan 8.230 nan 0.000 0.454 137 V N 0.533 120.390 119.914 -0.095 0.000 2.733 137 V HA 0.676 4.796 4.120 -0.000 0.000 0.306 137 V C -0.427 175.521 176.094 -0.242 0.000 1.084 137 V CA -0.165 62.038 62.300 -0.162 0.000 0.905 137 V CB 1.787 33.499 31.823 -0.184 0.000 1.010 137 V HN 0.957 nan 8.190 nan 0.000 0.424 138 T N 2.703 117.112 114.554 -0.241 0.000 2.863 138 T HA 0.831 5.181 4.350 -0.000 0.000 0.285 138 T C -0.326 174.189 174.700 -0.308 0.000 1.009 138 T CA 0.118 62.077 62.100 -0.235 0.000 0.989 138 T CB 1.647 70.428 68.868 -0.145 0.000 1.004 138 T HN 1.071 nan 8.240 nan 0.000 0.455 139 T N 0.534 114.886 114.554 -0.337 0.000 2.864 139 T HA 0.961 5.311 4.350 -0.000 0.000 0.289 139 T C 0.243 174.780 174.700 -0.272 0.000 1.082 139 T CA -0.230 61.635 62.100 -0.391 0.000 1.009 139 T CB 1.482 69.987 68.868 -0.605 0.000 1.234 139 T HN 1.420 nan 8.240 nan 0.000 0.526 140 G N -0.854 107.743 108.800 -0.340 0.000 2.369 140 G HA2 0.203 4.163 3.960 -0.000 0.000 0.295 140 G HA3 0.203 4.163 3.960 -0.000 0.000 0.295 140 G C -1.257 173.422 174.900 -0.369 0.000 1.298 140 G CA -0.731 44.187 45.100 -0.303 0.000 0.940 140 G HN 0.733 nan 8.290 nan 0.000 0.536 141 W N 1.328 122.505 121.300 -0.206 0.000 3.015 141 W HA 0.438 5.098 4.660 0.000 0.000 0.429 141 W C 1.118 177.507 176.519 -0.217 0.000 0.976 141 W CA -0.165 56.975 57.345 -0.342 0.000 2.086 141 W CB 0.795 29.847 29.460 -0.680 0.000 1.125 141 W HN 0.844 nan 8.180 nan 0.000 0.721 142 G N 0.834 109.689 108.800 0.092 0.000 2.606 142 G HA2 0.322 4.282 3.960 -0.000 0.000 0.252 142 G HA3 0.322 4.282 3.960 -0.000 0.000 0.252 142 G C -0.046 174.898 174.900 0.073 0.000 1.206 142 G CA -0.692 44.471 45.100 0.105 0.000 0.861 142 G HN 0.032 nan 8.290 nan 0.000 0.561 143 L N 0.284 121.562 121.223 0.092 0.000 2.678 143 L HA -0.032 4.308 4.340 -0.000 0.000 0.285 143 L C 2.071 178.985 176.870 0.073 0.000 1.233 143 L CA 0.645 55.544 54.840 0.099 0.000 0.920 143 L CB 0.371 42.516 42.059 0.143 0.000 1.176 143 L HN 0.808 nan 8.230 nan 0.000 0.495 144 T N 0.233 114.825 114.554 0.064 0.000 3.060 144 T HA 0.156 4.506 4.350 -0.000 0.000 0.249 144 T C 0.556 175.289 174.700 0.055 0.000 1.079 144 T CA -0.272 61.854 62.100 0.043 0.000 1.013 144 T CB 0.183 69.063 68.868 0.020 0.000 0.975 144 T HN 0.596 nan 8.240 nan 0.000 0.518 145 R N -0.247 120.301 120.500 0.080 0.000 2.536 145 R HA 0.474 4.814 4.340 -0.000 0.000 0.269 145 R C -1.958 174.430 176.300 0.147 0.000 1.113 145 R CA -0.885 55.266 56.100 0.086 0.000 0.948 145 R CB 1.132 31.459 30.300 0.045 0.000 1.237 145 R HN 0.187 nan 8.270 nan 0.000 0.441 146 Y N 0.000 120.313 120.300 0.022 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 146 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 146 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758