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 1yph_1_D 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 0.000 176.120 176.117 0.005 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 16 I CB 0.000 37.971 38.000 -0.047 0.000 1.214 17 V N 6.084 126.008 119.914 0.016 0.000 2.432 17 V HA 0.370 4.433 4.120 -0.095 0.000 0.275 17 V C 0.668 176.768 176.094 0.011 0.000 1.043 17 V CA -0.268 62.046 62.300 0.023 0.000 0.925 17 V CB 1.150 32.996 31.823 0.038 0.000 0.985 17 V HN 0.952 nan 8.190 nan 0.000 0.466 18 N N 2.527 121.233 118.700 0.010 0.000 2.776 18 N HA -0.142 4.541 4.740 -0.095 0.000 0.250 18 N C 0.449 175.959 175.510 -0.000 0.000 1.112 18 N CA 1.168 54.222 53.050 0.006 0.000 0.733 18 N CB -0.986 37.505 38.487 0.008 0.000 1.097 18 N HN 0.947 nan 8.380 nan 0.000 0.558 19 G N -0.166 108.630 108.800 -0.006 0.000 2.543 19 G HA2 0.569 4.472 3.960 -0.095 0.000 0.267 19 G HA3 0.569 4.472 3.960 -0.095 0.000 0.267 19 G C 0.032 174.929 174.900 -0.006 0.000 1.406 19 G CA -0.103 44.988 45.100 -0.014 0.000 1.048 19 G HN 0.275 nan 8.290 nan 0.000 0.548 20 E N -0.638 119.558 120.200 -0.006 0.000 2.429 20 E HA 0.284 4.577 4.350 -0.095 0.000 0.276 20 E C -1.272 175.329 176.600 0.002 0.000 0.953 20 E CA -0.729 55.673 56.400 0.003 0.000 0.787 20 E CB 1.518 31.225 29.700 0.012 0.000 1.307 20 E HN 0.481 nan 8.360 nan 0.000 0.458 21 E N 0.684 120.888 120.200 0.008 0.000 2.366 21 E HA 0.343 4.636 4.350 -0.095 0.000 0.266 21 E C -0.190 176.421 176.600 0.019 0.000 1.015 21 E CA -0.095 56.312 56.400 0.012 0.000 0.906 21 E CB 0.803 30.517 29.700 0.025 0.000 0.979 21 E HN 0.543 nan 8.360 nan 0.000 0.443 22 A N 3.181 126.021 122.820 0.033 0.000 2.386 22 A HA 0.164 4.427 4.320 -0.095 0.000 0.248 22 A C 0.147 177.707 177.584 -0.040 0.000 1.082 22 A CA -0.636 51.444 52.037 0.072 0.000 0.789 22 A CB 0.530 19.658 19.000 0.213 0.000 1.025 22 A HN 0.469 nan 8.150 nan 0.000 0.490 23 V N 3.319 123.161 119.914 -0.121 0.000 2.599 23 V HA 0.089 4.152 4.120 -0.095 0.000 0.300 23 V C -1.933 173.996 176.094 -0.274 0.000 1.034 23 V CA -0.543 61.635 62.300 -0.204 0.000 1.115 23 V CB 0.368 32.047 31.823 -0.239 0.000 0.934 23 V HN 0.749 nan 8.190 nan 0.000 0.485 24 P HA 0.175 nan 4.420 nan 0.000 0.263 24 P C 0.890 177.947 177.300 -0.405 0.000 1.195 24 P CA 1.388 64.114 63.100 -0.623 0.000 0.762 24 P CB 0.391 31.325 31.700 -1.278 0.000 0.799 25 G N 2.925 111.580 108.800 -0.242 0.000 2.159 25 G HA2 -0.304 3.600 3.960 -0.095 0.000 0.256 25 G HA3 -0.304 3.600 3.960 -0.095 0.000 0.256 25 G C 0.990 175.700 174.900 -0.315 0.000 0.977 25 G CA 0.513 45.493 45.100 -0.199 0.000 0.652 25 G HN 0.609 nan 8.290 nan 0.000 0.531 26 S N -1.687 113.746 115.700 -0.444 0.000 2.593 26 S HA 0.257 4.670 4.470 -0.095 0.000 0.217 26 S C 0.508 174.441 174.600 -1.112 0.000 0.966 26 S CA 0.305 58.077 58.200 -0.713 0.000 0.914 26 S CB -0.222 62.508 63.200 -0.784 0.000 0.776 26 S HN 0.603 nan 8.310 nan 0.000 0.523 27 W N 2.241 123.227 121.300 -0.524 0.000 2.319 27 W HA 0.436 5.015 4.660 -0.135 0.000 0.288 27 W C -2.305 173.644 176.519 -0.950 0.000 0.959 27 W CA -2.044 54.752 57.345 -0.916 0.000 1.784 27 W CB 1.323 30.396 29.460 -0.647 0.000 1.848 27 W HN 0.081 nan 8.180 nan 0.000 0.408 28 P HA -0.119 nan 4.420 nan 0.000 0.233 28 P C 0.837 178.015 177.300 -0.204 0.000 1.167 28 P CA 1.126 63.991 63.100 -0.393 0.000 0.770 28 P CB 0.050 31.563 31.700 -0.312 0.000 0.837 29 W N -0.169 121.151 121.300 0.032 0.000 2.863 29 W HA 0.302 4.984 4.660 0.036 0.000 0.258 29 W C 0.731 177.302 176.519 0.086 0.000 1.298 29 W CA -0.380 56.987 57.345 0.036 0.000 1.451 29 W CB -1.494 27.990 29.460 0.041 0.000 1.107 29 W HN -0.152 nan 8.180 nan 0.000 0.641 30 Q N 2.984 122.786 119.800 0.004 0.000 2.289 30 Q HA 0.288 4.571 4.340 -0.095 0.000 0.273 30 Q C -0.216 175.914 176.000 0.217 0.000 1.029 30 Q CA -0.077 55.797 55.803 0.118 0.000 0.896 30 Q CB 0.900 29.604 28.738 -0.056 0.000 1.182 30 Q HN 0.248 nan 8.270 nan 0.000 0.385 31 V N 1.031 121.103 119.914 0.264 0.000 2.960 31 V HA 0.799 4.862 4.120 -0.095 0.000 0.315 31 V C -0.486 175.806 176.094 0.329 0.000 1.087 31 V CA -0.854 61.602 62.300 0.259 0.000 0.982 31 V CB 1.979 33.900 31.823 0.163 0.000 1.039 31 V HN 0.710 nan 8.190 nan 0.000 0.437 32 S N 2.585 118.394 115.700 0.180 0.000 2.451 32 S HA 0.704 5.117 4.470 -0.095 0.000 0.301 32 S C -0.636 173.900 174.600 -0.107 0.000 1.116 32 S CA -0.717 57.508 58.200 0.043 0.000 1.093 32 S CB 0.445 63.442 63.200 -0.338 0.000 1.017 32 S HN 0.734 nan 8.310 nan 0.000 0.482 33 L N 4.963 125.998 121.223 -0.315 0.000 2.264 33 L HA 0.487 4.770 4.340 -0.095 0.000 0.289 33 L C 0.164 176.703 176.870 -0.552 0.000 1.044 33 L CA -0.412 54.136 54.840 -0.487 0.000 0.807 33 L CB 1.153 42.728 42.059 -0.806 0.000 1.192 33 L HN 0.617 nan 8.230 nan 0.000 0.425 34 Q N 1.998 121.736 119.800 -0.103 0.000 2.312 34 Q HA 0.251 4.534 4.340 -0.095 0.000 0.263 34 Q C -0.807 175.416 176.000 0.371 0.000 0.995 34 Q CA -0.978 54.899 55.803 0.123 0.000 0.853 34 Q CB 2.706 31.471 28.738 0.044 0.000 1.300 34 Q HN 0.622 nan 8.270 nan 0.000 0.448 35 D N 1.097 121.773 120.400 0.459 0.000 2.414 35 D HA -0.055 4.528 4.640 -0.095 0.000 0.259 35 D C 0.767 177.143 176.300 0.127 0.000 1.269 35 D CA -0.268 53.868 54.000 0.227 0.000 1.028 35 D CB 0.585 41.415 40.800 0.050 0.000 1.093 35 D HN 0.557 nan 8.370 nan 0.000 0.545 36 K N -1.708 118.721 120.400 0.049 0.000 2.362 36 K HA -0.117 4.146 4.320 -0.095 0.000 0.200 36 K C 1.328 177.948 176.600 0.034 0.000 1.046 36 K CA 1.418 57.723 56.287 0.030 0.000 0.952 36 K CB -0.636 31.864 32.500 -0.000 0.000 0.753 36 K HN 0.520 nan 8.250 nan 0.000 0.466 37 T N -3.528 111.055 114.554 0.048 0.000 3.081 37 T HA 0.258 4.551 4.350 -0.095 0.000 0.250 37 T C 1.381 176.131 174.700 0.083 0.000 1.100 37 T CA 0.297 62.427 62.100 0.049 0.000 1.038 37 T CB 0.252 69.141 68.868 0.035 0.000 0.962 37 T HN 0.472 nan 8.240 nan 0.000 0.516 38 G N 0.996 109.861 108.800 0.108 0.000 2.159 38 G HA2 -0.197 3.706 3.960 -0.095 0.000 0.227 38 G HA3 -0.197 3.706 3.960 -0.095 0.000 0.227 38 G C -0.190 174.794 174.900 0.141 0.000 0.986 38 G CA -0.166 44.989 45.100 0.092 0.000 0.651 38 G HN 0.673 nan 8.290 nan 0.000 0.523 39 F N 2.917 122.898 119.950 0.053 0.000 2.445 39 F HA 0.609 5.080 4.527 -0.093 0.000 0.359 39 F C 0.914 176.798 175.800 0.140 0.000 1.101 39 F CA -0.863 57.185 58.000 0.080 0.000 1.177 39 F CB 0.380 39.424 39.000 0.073 0.000 1.110 39 F HN 0.332 nan 8.300 nan 0.000 0.522 40 H N 6.918 125.737 119.070 -0.418 0.000 2.929 40 H HA 0.125 4.623 4.556 -0.097 0.000 0.317 40 H C 0.039 175.140 175.328 -0.378 0.000 1.031 40 H CA 0.505 56.318 56.048 -0.392 0.000 1.466 40 H CB 0.330 29.813 29.762 -0.465 0.000 1.482 40 H HN 0.641 nan 8.280 nan 0.000 0.561 41 F N 1.180 120.747 119.950 -0.639 0.000 2.831 41 F HA 0.443 4.915 4.527 -0.091 0.000 0.334 41 F C -0.448 175.134 175.800 -0.364 0.000 1.071 41 F CA -0.717 57.111 58.000 -0.288 0.000 1.172 41 F CB 0.015 39.079 39.000 0.106 0.000 1.054 41 F HN 0.458 nan 8.300 nan 0.000 0.572 42 c N 0.483 118.405 118.600 -1.130 0.000 3.312 42 c HA 0.747 5.260 4.570 -0.095 0.000 0.332 42 c C 0.635 174.467 174.090 -0.430 0.000 1.340 42 c CA -0.597 55.380 56.329 -0.585 0.000 1.265 42 c CB 1.155 43.403 42.510 -0.436 0.000 1.563 42 c HN 0.686 nan 8.230 nan 0.000 0.471 43 G N -0.108 108.658 108.800 -0.056 0.000 2.557 43 G HA2 0.825 4.728 3.960 -0.095 0.000 0.302 43 G HA3 0.825 4.728 3.960 -0.095 0.000 0.302 43 G C -0.206 174.705 174.900 0.017 0.000 1.311 43 G CA 0.222 45.383 45.100 0.103 0.000 1.030 43 G HN 1.450 nan 8.290 nan 0.000 0.509 44 G N -2.007 106.845 108.800 0.088 0.000 2.548 44 G HA2 0.535 4.438 3.960 -0.095 0.000 0.301 44 G HA3 0.535 4.438 3.960 -0.095 0.000 0.301 44 G C -1.451 173.539 174.900 0.150 0.000 1.349 44 G CA -0.266 44.882 45.100 0.081 0.000 0.792 44 G HN 0.958 nan 8.290 nan 0.000 0.481 45 S N -0.432 115.361 115.700 0.156 0.000 2.614 45 S HA 0.498 4.912 4.470 -0.095 0.000 0.288 45 S C -0.392 174.335 174.600 0.213 0.000 1.137 45 S CA -0.516 57.820 58.200 0.227 0.000 0.992 45 S CB 1.476 64.770 63.200 0.157 0.000 1.026 45 S HN 0.588 nan 8.310 nan 0.000 0.486 46 L N 3.727 125.119 121.223 0.282 0.000 2.455 46 L HA 0.274 4.557 4.340 -0.095 0.000 0.272 46 L C 1.285 178.301 176.870 0.243 0.000 1.174 46 L CA 0.094 55.108 54.840 0.290 0.000 0.869 46 L CB 0.263 42.532 42.059 0.349 0.000 1.130 46 L HN 0.795 nan 8.230 nan 0.000 0.474 47 I N -0.500 120.206 120.570 0.227 0.000 4.070 47 I HA 0.300 4.413 4.170 -0.095 0.000 0.328 47 I C 0.166 176.410 176.117 0.213 0.000 1.298 47 I CA -0.175 61.214 61.300 0.148 0.000 1.173 47 I CB 0.273 38.313 38.000 0.066 0.000 1.051 47 I HN 0.743 nan 8.210 nan 0.000 0.409 48 N N -0.448 118.443 118.700 0.319 0.000 3.339 48 N HA 0.122 4.805 4.740 -0.095 0.000 0.275 48 N C -0.325 175.311 175.510 0.210 0.000 1.514 48 N CA -0.712 52.517 53.050 0.299 0.000 0.879 48 N CB 0.447 39.038 38.487 0.174 0.000 1.557 48 N HN -0.035 nan 8.380 nan 0.000 0.524 49 E N -1.006 119.060 120.200 -0.223 0.000 2.338 49 E HA 0.045 4.338 4.350 -0.095 0.000 0.197 49 E C 0.096 176.643 176.600 -0.088 0.000 1.007 49 E CA 0.697 56.845 56.400 -0.420 0.000 0.849 49 E CB -0.175 29.136 29.700 -0.648 0.000 0.774 49 E HN 0.385 nan 8.360 nan 0.000 0.506 50 N N -0.986 117.723 118.700 0.015 0.000 2.220 50 N HA 0.038 4.721 4.740 -0.095 0.000 0.195 50 N C -0.689 174.696 175.510 -0.209 0.000 1.123 50 N CA 0.262 53.252 53.050 -0.099 0.000 0.874 50 N CB 0.627 39.040 38.487 -0.123 0.000 0.995 50 N HN 0.042 nan 8.380 nan 0.000 0.498 51 W N 0.630 121.952 121.300 0.038 0.000 2.998 51 W HA 0.517 5.117 4.660 -0.100 0.000 0.335 51 W C -0.722 175.841 176.519 0.073 0.000 1.110 51 W CA -0.538 56.832 57.345 0.041 0.000 1.230 51 W CB 1.293 30.754 29.460 0.002 0.000 1.405 51 W HN -0.435 nan 8.180 nan 0.000 0.493 52 V N 3.483 123.583 119.914 0.309 0.000 2.555 52 V HA 0.565 4.628 4.120 -0.095 0.000 0.302 52 V C -0.813 175.403 176.094 0.204 0.000 1.038 52 V CA -1.170 61.263 62.300 0.222 0.000 0.887 52 V CB 1.815 33.731 31.823 0.156 0.000 0.991 52 V HN 0.326 nan 8.190 nan 0.000 0.434 53 V N 4.288 124.288 119.914 0.144 0.000 2.435 53 V HA 0.806 4.869 4.120 -0.095 0.000 0.290 53 V C 0.013 176.146 176.094 0.064 0.000 1.030 53 V CA 0.427 62.784 62.300 0.095 0.000 0.881 53 V CB 1.977 33.831 31.823 0.052 0.000 0.983 53 V HN 1.097 nan 8.190 nan 0.000 0.445 54 T N 4.398 118.976 114.554 0.039 0.000 2.654 54 T HA 0.769 5.062 4.350 -0.095 0.000 0.289 54 T C -0.677 173.999 174.700 -0.039 0.000 1.062 54 T CA 0.115 62.213 62.100 -0.003 0.000 1.041 54 T CB 1.668 70.527 68.868 -0.016 0.000 1.417 54 T HN 1.141 nan 8.240 nan 0.000 0.510 55 A N 0.536 123.291 122.820 -0.107 0.000 2.327 55 A HA 0.715 4.978 4.320 -0.095 0.000 0.283 55 A C 1.443 178.871 177.584 -0.260 0.000 1.127 55 A CA 0.218 52.155 52.037 -0.166 0.000 0.810 55 A CB 0.310 19.148 19.000 -0.270 0.000 1.066 55 A HN 1.160 nan 8.150 nan 0.000 0.492 56 A N 1.238 123.873 122.820 -0.308 0.000 1.972 56 A HA -0.155 4.108 4.320 -0.095 0.000 0.219 56 A C 1.765 179.030 177.584 -0.532 0.000 1.169 56 A CA 1.753 53.479 52.037 -0.518 0.000 0.635 56 A CB -0.975 17.431 19.000 -0.990 0.000 0.810 56 A HN 1.088 nan 8.150 nan 0.000 0.446 57 H N -1.852 117.010 119.070 -0.347 0.000 2.545 57 H HA -0.056 4.443 4.556 -0.095 0.000 0.282 57 H C 1.670 177.013 175.328 0.026 0.000 1.020 57 H CA 1.257 57.268 56.048 -0.062 0.000 1.243 57 H CB -0.763 29.072 29.762 0.123 0.000 1.377 57 H HN 0.415 nan 8.280 nan 0.000 0.581 58 c N 1.066 119.435 118.600 -0.386 0.000 2.437 58 c HA 0.119 4.632 4.570 -0.095 0.000 0.283 58 c C 1.998 176.124 174.090 0.061 0.000 1.424 58 c CA 0.926 57.211 56.329 -0.074 0.000 1.782 58 c CB -1.186 41.301 42.510 -0.038 0.000 1.833 58 c HN 0.921 nan 8.230 nan 0.000 0.532 59 G N 0.937 109.730 108.800 -0.013 0.000 2.273 59 G HA2 -0.216 3.687 3.960 -0.095 0.000 0.280 59 G HA3 -0.216 3.687 3.960 -0.095 0.000 0.280 59 G C 0.041 174.931 174.900 -0.015 0.000 1.047 59 G CA 0.316 45.406 45.100 -0.017 0.000 0.869 59 G HN 0.432 nan 8.290 nan 0.000 0.502 60 V N 0.760 120.709 119.914 0.058 0.000 2.763 60 V HA 0.551 4.614 4.120 -0.095 0.000 0.306 60 V C 1.202 177.316 176.094 0.034 0.000 1.059 60 V CA 0.826 63.190 62.300 0.108 0.000 1.138 60 V CB 1.058 32.974 31.823 0.155 0.000 0.940 60 V HN 0.987 nan 8.190 nan 0.000 0.489 61 T N -0.539 114.031 114.554 0.026 0.000 2.831 61 T HA 0.339 4.632 4.350 -0.095 0.000 0.287 61 T C 0.850 175.556 174.700 0.010 0.000 1.070 61 T CA 0.096 62.194 62.100 -0.003 0.000 1.010 61 T CB 1.585 70.434 68.868 -0.032 0.000 1.264 61 T HN 0.736 nan 8.240 nan 0.000 0.532 62 T N -1.459 113.089 114.554 -0.009 0.000 3.160 62 T HA 0.045 4.338 4.350 -0.095 0.000 0.257 62 T C 1.739 176.438 174.700 -0.001 0.000 1.147 62 T CA 0.702 62.797 62.100 -0.008 0.000 1.064 62 T CB -0.704 68.149 68.868 -0.025 0.000 0.949 62 T HN 0.764 nan 8.240 nan 0.000 0.526 63 S N 0.036 115.735 115.700 -0.001 0.000 2.548 63 S HA 0.122 4.535 4.470 -0.095 0.000 0.215 63 S C 0.191 174.809 174.600 0.029 0.000 0.976 63 S CA -0.580 57.622 58.200 0.002 0.000 0.908 63 S CB -0.131 63.061 63.200 -0.014 0.000 0.781 63 S HN 0.392 nan 8.310 nan 0.000 0.519 64 D N 1.410 121.846 120.400 0.061 0.000 2.312 64 D HA 0.505 5.088 4.640 -0.095 0.000 0.248 64 D C -0.533 175.827 176.300 0.099 0.000 1.086 64 D CA -0.213 53.871 54.000 0.140 0.000 0.948 64 D CB 1.831 42.792 40.800 0.269 0.000 1.162 64 D HN 0.053 nan 8.370 nan 0.000 0.446 65 V N 1.077 121.052 119.914 0.102 0.000 2.604 65 V HA 0.242 4.305 4.120 -0.095 0.000 0.305 65 V C 0.041 176.150 176.094 0.025 0.000 1.043 65 V CA -0.917 61.413 62.300 0.049 0.000 0.888 65 V CB 2.211 34.055 31.823 0.035 0.000 0.995 65 V HN 0.236 nan 8.190 nan 0.000 0.429 66 V N 4.999 124.925 119.914 0.019 0.000 2.406 66 V HA 0.325 4.388 4.120 -0.095 0.000 0.272 66 V C -0.087 176.017 176.094 0.017 0.000 1.043 66 V CA -0.324 61.986 62.300 0.017 0.000 0.915 66 V CB 1.613 33.460 31.823 0.039 0.000 0.988 66 V HN 0.618 nan 8.190 nan 0.000 0.466 67 V N 5.340 125.255 119.914 0.003 0.000 2.313 67 V HA 0.705 4.768 4.120 -0.095 0.000 0.278 67 V C 0.441 176.562 176.094 0.045 0.000 1.017 67 V CA -0.414 61.885 62.300 -0.003 0.000 0.823 67 V CB 1.176 32.957 31.823 -0.071 0.000 1.010 67 V HN 0.943 nan 8.190 nan 0.000 0.443 68 A N 3.336 126.199 122.820 0.071 0.000 2.325 68 A HA 0.801 5.064 4.320 -0.095 0.000 0.333 68 A C 1.113 178.758 177.584 0.101 0.000 1.155 68 A CA 0.101 52.203 52.037 0.109 0.000 0.814 68 A CB 1.146 20.223 19.000 0.128 0.000 1.206 68 A HN 1.951 nan 8.150 nan 0.000 0.482 69 G N 0.200 109.071 108.800 0.118 0.000 2.143 69 G HA2 -0.203 3.700 3.960 -0.095 0.000 0.249 69 G HA3 -0.203 3.700 3.960 -0.095 0.000 0.249 69 G C 0.087 175.084 174.900 0.162 0.000 0.981 69 G CA 0.634 45.803 45.100 0.116 0.000 0.665 69 G HN 1.065 nan 8.290 nan 0.000 0.528 70 E N -0.761 119.556 120.200 0.195 0.000 2.248 70 E HA 0.724 5.017 4.350 -0.095 0.000 0.272 70 E C 1.020 177.890 176.600 0.450 0.000 1.008 70 E CA -0.622 55.891 56.400 0.189 0.000 0.856 70 E CB 0.532 30.235 29.700 0.004 0.000 1.120 70 E HN 0.558 nan 8.360 nan 0.000 0.397 71 F N 0.580 120.696 119.950 0.276 0.000 2.557 71 F HA 0.388 4.858 4.527 -0.096 0.000 0.300 71 F C 0.077 176.109 175.800 0.387 0.000 0.867 71 F CA -0.640 57.563 58.000 0.338 0.000 1.085 71 F CB 0.377 39.454 39.000 0.128 0.000 0.907 71 F HN 0.272 nan 8.300 nan 0.000 0.700 72 D N 1.595 121.464 120.400 -0.885 0.000 2.349 72 D HA 0.208 4.791 4.640 -0.095 0.000 0.232 72 D C 0.622 176.713 176.300 -0.349 0.000 1.071 72 D CA -0.058 53.653 54.000 -0.482 0.000 0.832 72 D CB 1.920 42.307 40.800 -0.688 0.000 1.086 72 D HN 0.398 nan 8.370 nan 0.000 0.504 73 Q N 1.992 121.631 119.800 -0.268 0.000 2.226 73 Q HA -0.044 4.239 4.340 -0.095 0.000 0.204 73 Q C 1.648 177.502 176.000 -0.244 0.000 0.975 73 Q CA 1.168 56.756 55.803 -0.359 0.000 0.866 73 Q CB 0.217 28.706 28.738 -0.414 0.000 0.915 73 Q HN 0.621 nan 8.270 nan 0.000 0.440 74 G N 0.608 109.299 108.800 -0.181 0.000 2.813 74 G HA2 -0.066 3.837 3.960 -0.095 0.000 0.209 74 G HA3 -0.066 3.837 3.960 -0.095 0.000 0.209 74 G C 0.468 175.289 174.900 -0.130 0.000 1.150 74 G CA 0.236 45.258 45.100 -0.130 0.000 0.785 74 G HN 0.321 nan 8.290 nan 0.000 0.535 75 S N -0.728 114.864 115.700 -0.180 0.000 2.601 75 S HA 0.578 4.991 4.470 -0.095 0.000 0.271 75 S C -0.125 174.400 174.600 -0.125 0.000 1.305 75 S CA -0.393 57.715 58.200 -0.153 0.000 1.022 75 S CB 1.933 65.005 63.200 -0.213 0.000 0.940 75 S HN 0.052 nan 8.310 nan 0.000 0.525 76 S N 1.195 116.846 115.700 -0.082 0.000 2.640 76 S HA 0.636 5.049 4.470 -0.095 0.000 0.320 76 S C -0.891 173.685 174.600 -0.040 0.000 1.097 76 S CA -0.505 57.659 58.200 -0.059 0.000 1.092 76 S CB 0.494 63.668 63.200 -0.043 0.000 0.988 76 S HN 0.955 nan 8.310 nan 0.000 0.470 77 S N 3.281 118.960 115.700 -0.034 0.000 2.543 77 S HA 0.380 4.793 4.470 -0.095 0.000 0.271 77 S C 0.287 174.884 174.600 -0.005 0.000 1.148 77 S CA -0.570 57.623 58.200 -0.012 0.000 0.914 77 S CB 1.337 64.537 63.200 -0.002 0.000 1.096 77 S HN 0.683 nan 8.310 nan 0.000 0.471 78 E N 2.479 122.681 120.200 0.004 0.000 2.347 78 E HA 0.009 4.302 4.350 -0.095 0.000 0.196 78 E C 1.176 177.786 176.600 0.016 0.000 1.008 78 E CA 0.571 56.976 56.400 0.008 0.000 0.852 78 E CB 0.111 29.816 29.700 0.008 0.000 0.783 78 E HN 0.512 nan 8.360 nan 0.000 0.505 79 K N 0.393 120.807 120.400 0.023 0.000 2.167 79 K HA 0.053 4.316 4.320 -0.095 0.000 0.203 79 K C 1.148 177.771 176.600 0.039 0.000 1.052 79 K CA 0.115 56.423 56.287 0.034 0.000 0.956 79 K CB 0.013 32.538 32.500 0.042 0.000 0.735 79 K HN 0.175 nan 8.250 nan 0.000 0.451 80 I N 2.823 123.411 120.570 0.030 0.000 2.752 80 I HA -0.132 3.981 4.170 -0.095 0.000 0.289 80 I C 0.358 176.491 176.117 0.026 0.000 1.197 80 I CA 0.519 61.836 61.300 0.027 0.000 1.432 80 I CB 0.227 38.225 38.000 -0.002 0.000 1.359 80 I HN 0.048 nan 8.210 nan 0.000 0.571 81 Q N 6.970 126.794 119.800 0.039 0.000 2.303 81 Q HA 0.323 4.606 4.340 -0.095 0.000 0.257 81 Q C -0.892 175.125 176.000 0.028 0.000 0.941 81 Q CA -0.588 55.238 55.803 0.040 0.000 0.931 81 Q CB 1.313 30.089 28.738 0.063 0.000 1.215 81 Q HN 0.429 nan 8.270 nan 0.000 0.437 82 K N 3.664 124.074 120.400 0.016 0.000 2.292 82 K HA 0.374 4.637 4.320 -0.095 0.000 0.270 82 K C -0.877 175.731 176.600 0.013 0.000 1.062 82 K CA -0.224 56.069 56.287 0.009 0.000 0.916 82 K CB 0.767 33.267 32.500 -0.000 0.000 1.166 82 K HN 0.383 nan 8.250 nan 0.000 0.458 83 L N 3.656 124.889 121.223 0.018 0.000 2.287 83 L HA 0.363 4.646 4.340 -0.095 0.000 0.287 83 L C 0.100 176.974 176.870 0.007 0.000 1.022 83 L CA -0.823 54.026 54.840 0.014 0.000 0.814 83 L CB 1.106 43.181 42.059 0.026 0.000 1.217 83 L HN 0.359 nan 8.230 nan 0.000 0.420 84 K N 3.239 123.638 120.400 -0.002 0.000 2.258 84 K HA 0.445 4.708 4.320 -0.095 0.000 0.264 84 K C -0.555 176.035 176.600 -0.017 0.000 1.007 84 K CA -0.228 56.056 56.287 -0.005 0.000 0.941 84 K CB 1.084 33.578 32.500 -0.010 0.000 0.966 84 K HN 0.439 nan 8.250 nan 0.000 0.480 85 I N 2.201 122.763 120.570 -0.013 0.000 2.321 85 I HA 0.092 4.205 4.170 -0.095 0.000 0.291 85 I C 0.883 176.977 176.117 -0.038 0.000 0.998 85 I CA -0.158 61.127 61.300 -0.024 0.000 1.227 85 I CB 1.707 39.708 38.000 0.002 0.000 1.368 85 I HN 0.779 nan 8.210 nan 0.000 0.466 86 A N 6.062 128.844 122.820 -0.063 0.000 1.930 86 A HA 0.056 4.319 4.320 -0.095 0.000 0.215 86 A C 0.931 178.480 177.584 -0.059 0.000 1.176 86 A CA 1.136 53.137 52.037 -0.060 0.000 0.632 86 A CB 0.166 19.121 19.000 -0.075 0.000 0.819 86 A HN 0.708 nan 8.150 nan 0.000 0.445 87 K N -1.108 119.257 120.400 -0.059 0.000 2.557 87 K HA 0.497 4.760 4.320 -0.095 0.000 0.261 87 K C -2.023 174.544 176.600 -0.055 0.000 0.932 87 K CA -0.549 55.677 56.287 -0.102 0.000 0.829 87 K CB 2.089 34.494 32.500 -0.158 0.000 1.358 87 K HN -0.052 nan 8.250 nan 0.000 0.430 88 V N 4.276 124.118 119.914 -0.120 0.000 2.394 88 V HA 0.462 4.525 4.120 -0.095 0.000 0.282 88 V C -0.859 175.161 176.094 -0.123 0.000 1.031 88 V CA -0.467 61.825 62.300 -0.014 0.000 0.881 88 V CB 0.817 32.635 31.823 -0.008 0.000 0.982 88 V HN 0.561 nan 8.190 nan 0.000 0.451 89 F N 3.966 123.980 119.950 0.108 0.000 2.307 89 F HA 0.420 4.893 4.527 -0.091 0.000 0.369 89 F C 0.492 176.340 175.800 0.080 0.000 1.076 89 F CA -0.604 57.467 58.000 0.119 0.000 1.149 89 F CB 0.967 40.088 39.000 0.202 0.000 1.410 89 F HN 0.349 nan 8.300 nan 0.000 0.481 90 K N 2.584 123.072 120.400 0.146 0.000 2.322 90 K HA 0.099 4.362 4.320 -0.095 0.000 0.283 90 K C 0.334 177.004 176.600 0.117 0.000 1.042 90 K CA -0.542 55.799 56.287 0.089 0.000 0.958 90 K CB 0.525 33.048 32.500 0.038 0.000 0.984 90 K HN 0.413 nan 8.250 nan 0.000 0.473 91 N N 2.356 121.118 118.700 0.104 0.000 2.447 91 N HA -0.093 4.590 4.740 -0.095 0.000 0.263 91 N C 0.660 176.253 175.510 0.138 0.000 1.226 91 N CA 0.449 53.570 53.050 0.117 0.000 0.906 91 N CB 0.962 39.512 38.487 0.104 0.000 1.060 91 N HN 0.707 nan 8.380 nan 0.000 0.468 92 S N 3.397 119.169 115.700 0.119 0.000 2.507 92 S HA -0.048 4.365 4.470 -0.095 0.000 0.235 92 S C 1.129 175.796 174.600 0.112 0.000 0.988 92 S CA 0.760 59.026 58.200 0.111 0.000 0.944 92 S CB -0.023 63.227 63.200 0.082 0.000 0.762 92 S HN 0.633 nan 8.310 nan 0.000 0.526 93 K N 0.088 120.556 120.400 0.114 0.000 2.459 93 K HA 0.106 4.369 4.320 -0.095 0.000 0.193 93 K C 0.049 176.726 176.600 0.129 0.000 1.030 93 K CA -0.220 56.124 56.287 0.096 0.000 1.026 93 K CB -0.125 32.421 32.500 0.076 0.000 0.809 93 K HN 0.523 nan 8.250 nan 0.000 0.504 94 Y N 2.761 123.087 120.300 0.044 0.000 2.717 94 Y HA -0.090 4.404 4.550 -0.094 0.000 0.330 94 Y C -0.001 175.924 175.900 0.042 0.000 1.217 94 Y CA -0.381 57.748 58.100 0.049 0.000 1.506 94 Y CB 0.130 38.625 38.460 0.059 0.000 1.268 94 Y HN -0.041 nan 8.280 nan 0.000 0.561 95 N N 3.563 121.912 118.700 -0.586 0.000 2.476 95 N HA 0.068 4.751 4.740 -0.095 0.000 0.257 95 N C 0.227 175.217 175.510 -0.866 0.000 0.970 95 N CA 0.278 53.022 53.050 -0.510 0.000 0.938 95 N CB 1.287 39.632 38.487 -0.237 0.000 1.144 95 N HN 0.748 nan 8.380 nan 0.000 0.500 96 S N 2.896 118.213 115.700 -0.638 0.000 2.555 96 S HA -0.033 4.380 4.470 -0.095 0.000 0.230 96 S C 1.507 175.994 174.600 -0.188 0.000 0.978 96 S CA 0.281 58.232 58.200 -0.416 0.000 0.934 96 S CB 0.102 63.239 63.200 -0.104 0.000 0.766 96 S HN 0.493 nan 8.310 nan 0.000 0.533 97 L N 1.839 122.960 121.223 -0.169 0.000 2.262 97 L HA 0.163 4.446 4.340 -0.095 0.000 0.197 97 L C 2.784 179.605 176.870 -0.082 0.000 1.073 97 L CA 1.727 56.513 54.840 -0.090 0.000 0.800 97 L CB -0.514 41.502 42.059 -0.072 0.000 0.987 97 L HN 0.555 nan 8.230 nan 0.000 0.470 98 T N -3.556 110.934 114.554 -0.106 0.000 3.081 98 T HA 0.081 4.374 4.350 -0.095 0.000 0.255 98 T C 1.026 175.694 174.700 -0.053 0.000 1.113 98 T CA 0.280 62.339 62.100 -0.068 0.000 1.082 98 T CB 0.079 68.913 68.868 -0.057 0.000 0.939 98 T HN 0.118 nan 8.240 nan 0.000 0.506 99 I N -0.182 120.329 120.570 -0.097 0.000 5.684 99 I HA -0.190 3.923 4.170 -0.095 0.000 0.129 99 I C 0.092 176.265 176.117 0.094 0.000 1.816 99 I CA -0.063 61.253 61.300 0.027 0.000 2.039 99 I CB -3.371 34.684 38.000 0.092 0.000 3.376 99 I HN 0.411 nan 8.210 nan 0.000 0.170 100 N N 2.997 121.698 118.700 0.001 0.000 2.467 100 N HA 0.217 4.900 4.740 -0.095 0.000 0.262 100 N C 0.791 176.391 175.510 0.150 0.000 1.234 100 N CA 0.551 53.637 53.050 0.060 0.000 0.952 100 N CB 0.345 38.842 38.487 0.016 0.000 1.158 100 N HN 0.241 nan 8.380 nan 0.000 0.463 101 N N 0.529 119.322 118.700 0.154 0.000 2.758 101 N HA -0.220 4.463 4.740 -0.095 0.000 0.248 101 N C -1.296 174.379 175.510 0.276 0.000 1.076 101 N CA 0.468 53.627 53.050 0.181 0.000 0.696 101 N CB -1.227 37.352 38.487 0.154 0.000 0.979 101 N HN 0.615 nan 8.380 nan 0.000 0.550 102 D N 1.193 121.747 120.400 0.256 0.000 2.608 102 D HA 0.420 5.003 4.640 -0.095 0.000 0.224 102 D C 0.002 176.333 176.300 0.052 0.000 1.123 102 D CA 0.089 54.215 54.000 0.210 0.000 1.030 102 D CB -0.232 40.743 40.800 0.291 0.000 1.093 102 D HN 0.501 nan 8.370 nan 0.000 0.497 103 I N 0.784 121.351 120.570 -0.004 0.000 2.752 103 I HA 0.356 4.469 4.170 -0.095 0.000 0.295 103 I C -1.314 174.789 176.117 -0.022 0.000 1.219 103 I CA -0.276 61.019 61.300 -0.009 0.000 1.030 103 I CB 2.181 40.196 38.000 0.025 0.000 1.259 103 I HN -0.065 nan 8.210 nan 0.000 0.423 104 T N 6.958 121.509 114.554 -0.005 0.000 2.933 104 T HA 0.539 4.832 4.350 -0.095 0.000 0.305 104 T C -0.965 173.802 174.700 0.111 0.000 1.092 104 T CA -0.456 61.673 62.100 0.048 0.000 1.008 104 T CB 1.806 70.677 68.868 0.005 0.000 1.102 104 T HN 0.333 nan 8.240 nan 0.000 0.469 105 L N 3.096 124.445 121.223 0.211 0.000 2.325 105 L HA 0.640 4.923 4.340 -0.095 0.000 0.278 105 L C -0.825 176.286 176.870 0.403 0.000 1.023 105 L CA -0.937 54.092 54.840 0.314 0.000 0.811 105 L CB 1.203 43.459 42.059 0.329 0.000 1.249 105 L HN 0.388 nan 8.230 nan 0.000 0.431 106 L N 3.748 125.176 121.223 0.343 0.000 2.319 106 L HA 0.475 4.758 4.340 -0.095 0.000 0.281 106 L C -0.261 176.620 176.870 0.017 0.000 1.005 106 L CA -0.554 54.404 54.840 0.196 0.000 0.828 106 L CB 1.584 43.711 42.059 0.114 0.000 1.227 106 L HN 0.501 nan 8.230 nan 0.000 0.415 107 K N 4.516 124.797 120.400 -0.199 0.000 2.248 107 K HA 0.500 4.763 4.320 -0.095 0.000 0.281 107 K C -0.628 175.744 176.600 -0.379 0.000 1.054 107 K CA -0.549 55.286 56.287 -0.754 0.000 0.903 107 K CB 0.816 32.831 32.500 -0.807 0.000 1.077 107 K HN 0.548 nan 8.250 nan 0.000 0.474 108 L N 3.105 124.114 121.223 -0.356 0.000 2.417 108 L HA 0.073 4.356 4.340 -0.095 0.000 0.268 108 L C 1.465 178.237 176.870 -0.163 0.000 1.158 108 L CA -0.322 54.410 54.840 -0.181 0.000 0.819 108 L CB 1.404 43.389 42.059 -0.122 0.000 1.112 108 L HN 0.796 nan 8.230 nan 0.000 0.458 109 S N -0.103 115.540 115.700 -0.096 0.000 2.368 109 S HA -0.051 4.362 4.470 -0.095 0.000 0.224 109 S C 0.570 175.132 174.600 -0.065 0.000 1.029 109 S CA 0.968 59.125 58.200 -0.073 0.000 0.988 109 S CB 0.057 63.230 63.200 -0.046 0.000 0.838 109 S HN 0.772 nan 8.310 nan 0.000 0.462 110 T N 1.535 116.056 114.554 -0.056 0.000 2.886 110 T HA 0.663 4.956 4.350 -0.095 0.000 0.292 110 T C -0.421 174.250 174.700 -0.048 0.000 1.012 110 T CA -0.677 61.396 62.100 -0.044 0.000 0.982 110 T CB 1.804 70.657 68.868 -0.025 0.000 1.018 110 T HN 0.271 nan 8.240 nan 0.000 0.451 111 A N 2.209 124.996 122.820 -0.055 0.000 2.498 111 A HA 0.637 4.900 4.320 -0.095 0.000 0.239 111 A C 0.826 178.390 177.584 -0.033 0.000 1.068 111 A CA -0.373 51.624 52.037 -0.065 0.000 0.766 111 A CB -0.243 18.703 19.000 -0.090 0.000 1.003 111 A HN 1.133 nan 8.150 nan 0.000 0.497 112 A N 2.198 125.010 122.820 -0.012 0.000 2.445 112 A HA 0.504 4.767 4.320 -0.095 0.000 0.242 112 A C 0.617 178.227 177.584 0.044 0.000 1.075 112 A CA -0.011 52.070 52.037 0.074 0.000 0.777 112 A CB -0.024 19.106 19.000 0.216 0.000 1.013 112 A HN 0.976 nan 8.150 nan 0.000 0.493 113 S N 1.890 117.661 115.700 0.118 0.000 2.410 113 S HA 0.471 4.884 4.470 -0.095 0.000 0.304 113 S C -0.499 174.278 174.600 0.296 0.000 1.095 113 S CA -0.329 57.945 58.200 0.122 0.000 1.089 113 S CB -0.139 63.113 63.200 0.087 0.000 0.968 113 S HN 0.412 nan 8.310 nan 0.000 0.480 114 F N 3.153 123.131 119.950 0.047 0.000 2.459 114 F HA 0.464 4.940 4.527 -0.085 0.000 0.346 114 F C 1.400 177.225 175.800 0.041 0.000 1.128 114 F CA -0.704 57.328 58.000 0.053 0.000 1.268 114 F CB 0.620 39.657 39.000 0.062 0.000 1.161 114 F HN 0.681 nan 8.300 nan 0.000 0.583 115 S N 1.512 117.306 115.700 0.155 0.000 2.873 115 S HA 0.259 4.672 4.470 -0.095 0.000 0.303 115 S C 0.325 174.928 174.600 0.005 0.000 1.222 115 S CA -0.787 57.457 58.200 0.074 0.000 0.923 115 S CB 1.391 64.630 63.200 0.065 0.000 1.286 115 S HN 0.496 nan 8.310 nan 0.000 0.571 116 Q N 0.599 120.393 119.800 -0.010 0.000 2.119 116 Q HA -0.040 4.244 4.340 -0.095 0.000 0.201 116 Q C 1.659 177.610 176.000 -0.082 0.000 0.972 116 Q CA 1.978 57.753 55.803 -0.047 0.000 0.847 116 Q CB -0.440 28.269 28.738 -0.048 0.000 0.903 116 Q HN 0.926 nan 8.270 nan 0.000 0.433 117 T N -3.511 111.007 114.554 -0.061 0.000 3.086 117 T HA 0.260 4.553 4.350 -0.095 0.000 0.250 117 T C 0.296 174.951 174.700 -0.076 0.000 1.074 117 T CA -0.244 61.810 62.100 -0.075 0.000 0.988 117 T CB 0.445 69.300 68.868 -0.022 0.000 0.988 117 T HN -0.135 nan 8.240 nan 0.000 0.530 118 V N 2.386 122.247 119.914 -0.088 0.000 2.488 118 V HA 0.742 4.805 4.120 -0.095 0.000 0.293 118 V C -0.516 175.299 176.094 -0.467 0.000 1.027 118 V CA -0.454 61.774 62.300 -0.120 0.000 0.862 118 V CB 1.347 33.202 31.823 0.053 0.000 1.008 118 V HN 0.711 nan 8.190 nan 0.000 0.428 119 S N 3.358 118.653 115.700 -0.675 0.000 2.655 119 S HA 0.917 5.330 4.470 -0.095 0.000 0.266 119 S C -0.638 173.666 174.600 -0.494 0.000 1.149 119 S CA -0.300 57.156 58.200 -1.241 0.000 0.818 119 S CB 1.725 64.605 63.200 -0.535 0.000 1.130 119 S HN 1.432 nan 8.310 nan 0.000 0.476 120 A N 0.272 122.957 122.820 -0.226 0.000 2.295 120 A HA 0.824 5.087 4.320 -0.095 0.000 0.318 120 A C -0.066 177.576 177.584 0.096 0.000 1.134 120 A CA -0.740 51.381 52.037 0.139 0.000 0.827 120 A CB 1.110 20.272 19.000 0.270 0.000 1.136 120 A HN 1.445 nan 8.150 nan 0.000 0.493 121 V N 1.258 121.065 119.914 -0.178 0.000 2.785 121 V HA 0.333 4.397 4.120 -0.095 0.000 0.300 121 V C 0.273 176.145 176.094 -0.369 0.000 1.062 121 V CA -0.607 61.239 62.300 -0.756 0.000 1.029 121 V CB 0.868 31.958 31.823 -1.221 0.000 1.024 121 V HN 1.029 nan 8.190 nan 0.000 0.477 122 C N 6.031 125.125 119.300 -0.343 0.000 2.604 122 C HA 0.443 4.846 4.460 -0.095 0.000 0.396 122 C C 0.250 175.140 174.990 -0.165 0.000 1.282 122 C CA -0.734 58.180 59.018 -0.174 0.000 2.292 122 C CB -0.265 27.408 27.740 -0.113 0.000 2.633 122 C HN 0.725 nan 8.230 nan 0.000 0.620 123 L N 4.099 125.264 121.223 -0.095 0.000 2.325 123 L HA 0.472 4.755 4.340 -0.095 0.000 0.278 123 L C -1.513 175.344 176.870 -0.022 0.000 1.023 123 L CA -1.116 53.680 54.840 -0.075 0.000 0.811 123 L CB 1.063 43.081 42.059 -0.067 0.000 1.249 123 L HN 0.604 nan 8.230 nan 0.000 0.431 124 P HA 0.179 nan 4.420 nan 0.000 0.276 124 P C -0.702 176.633 177.300 0.058 0.000 1.261 124 P CA -0.472 62.692 63.100 0.107 0.000 0.800 124 P CB 1.288 33.123 31.700 0.225 0.000 1.066 125 S N -0.941 114.794 115.700 0.059 0.000 2.652 125 S HA 0.445 4.858 4.470 -0.095 0.000 0.270 125 S C 1.340 175.962 174.600 0.036 0.000 1.243 125 S CA -0.069 58.145 58.200 0.023 0.000 0.999 125 S CB 0.640 63.842 63.200 0.002 0.000 0.973 125 S HN 0.536 nan 8.310 nan 0.000 0.544 126 A N 2.398 125.228 122.820 0.016 0.000 2.070 126 A HA 0.045 4.308 4.320 -0.095 0.000 0.220 126 A C 2.000 179.593 177.584 0.015 0.000 1.159 126 A CA 1.700 53.749 52.037 0.020 0.000 0.656 126 A CB -0.874 18.130 19.000 0.007 0.000 0.800 126 A HN 0.805 nan 8.150 nan 0.000 0.453 127 S N 0.408 116.106 115.700 -0.003 0.000 2.575 127 S HA 0.061 4.474 4.470 -0.095 0.000 0.215 127 S C -0.110 174.459 174.600 -0.053 0.000 0.966 127 S CA -0.366 57.821 58.200 -0.022 0.000 0.911 127 S CB -0.166 63.017 63.200 -0.028 0.000 0.780 127 S HN 0.522 nan 8.310 nan 0.000 0.514 128 D N 2.744 123.111 120.400 -0.055 0.000 2.399 128 D HA 0.210 4.793 4.640 -0.095 0.000 0.241 128 D C -0.347 175.790 176.300 -0.271 0.000 1.133 128 D CA 0.252 54.133 54.000 -0.198 0.000 0.890 128 D CB 0.567 41.239 40.800 -0.214 0.000 1.201 128 D HN 0.049 nan 8.370 nan 0.000 0.432 129 D N 0.837 120.968 120.400 -0.449 0.000 2.381 129 D HA 0.233 4.816 4.640 -0.095 0.000 0.235 129 D C -1.316 174.627 176.300 -0.594 0.000 1.068 129 D CA -0.551 53.243 54.000 -0.343 0.000 0.832 129 D CB 0.110 40.791 40.800 -0.198 0.000 1.101 129 D HN 0.097 nan 8.370 nan 0.000 0.515 130 F N 2.678 122.623 119.950 -0.008 0.000 2.359 130 F HA 0.517 4.982 4.527 -0.104 0.000 0.370 130 F C 0.876 176.673 175.800 -0.005 0.000 1.077 130 F CA -0.987 57.009 58.000 -0.007 0.000 1.136 130 F CB 1.211 40.205 39.000 -0.010 0.000 1.387 130 F HN 0.350 nan 8.300 nan 0.000 0.468 131 A N 2.142 125.015 122.820 0.088 0.000 2.483 131 A HA 0.574 4.837 4.320 -0.095 0.000 0.238 131 A C 0.553 178.177 177.584 0.067 0.000 1.070 131 A CA -0.195 51.874 52.037 0.054 0.000 0.770 131 A CB 0.047 19.059 19.000 0.021 0.000 1.008 131 A HN 0.845 nan 8.150 nan 0.000 0.497 132 A N 1.016 123.864 122.820 0.047 0.000 2.565 132 A HA 0.467 4.730 4.320 -0.095 0.000 0.237 132 A C 1.668 179.272 177.584 0.033 0.000 1.053 132 A CA 0.948 53.008 52.037 0.038 0.000 0.755 132 A CB -0.698 18.318 19.000 0.026 0.000 0.980 132 A HN 2.769 nan 8.150 nan 0.000 0.506 133 G N 1.685 110.504 108.800 0.031 0.000 2.234 133 G HA2 -0.213 3.690 3.960 -0.095 0.000 0.235 133 G HA3 -0.213 3.690 3.960 -0.095 0.000 0.235 133 G C 0.519 175.439 174.900 0.033 0.000 0.997 133 G CA 0.380 45.496 45.100 0.027 0.000 0.623 133 G HN 1.290 nan 8.290 nan 0.000 0.514 134 T N 2.565 117.148 114.554 0.047 0.000 2.928 134 T HA 0.429 4.722 4.350 -0.095 0.000 0.305 134 T C 0.582 175.309 174.700 0.045 0.000 1.035 134 T CA 1.043 63.178 62.100 0.058 0.000 1.145 134 T CB 1.068 69.995 68.868 0.098 0.000 0.963 134 T HN 0.266 nan 8.240 nan 0.000 0.545 135 T N 3.986 118.565 114.554 0.041 0.000 2.729 135 T HA 0.369 4.662 4.350 -0.095 0.000 0.296 135 T C 0.319 175.038 174.700 0.032 0.000 0.928 135 T CA -0.556 61.563 62.100 0.032 0.000 1.045 135 T CB -0.153 68.734 68.868 0.032 0.000 0.902 135 T HN 0.691 nan 8.240 nan 0.000 0.500 136 C N 2.846 122.152 119.300 0.010 0.000 2.857 136 C HA 0.875 5.278 4.460 -0.095 0.000 0.397 136 C C -0.005 174.969 174.990 -0.026 0.000 1.558 136 C CA -0.660 58.352 59.018 -0.010 0.000 1.694 136 C CB 1.564 29.276 27.740 -0.047 0.000 2.120 136 C HN 0.599 nan 8.230 nan 0.000 0.475 137 V N 0.347 120.219 119.914 -0.069 0.000 2.789 137 V HA 0.699 4.762 4.120 -0.095 0.000 0.311 137 V C -0.265 175.694 176.094 -0.226 0.000 1.073 137 V CA -0.153 62.063 62.300 -0.140 0.000 0.921 137 V CB 1.914 33.642 31.823 -0.158 0.000 1.009 137 V HN 0.961 nan 8.190 nan 0.000 0.426 138 T N 2.338 116.751 114.554 -0.235 0.000 2.887 138 T HA 0.802 5.095 4.350 -0.095 0.000 0.288 138 T C -0.472 174.021 174.700 -0.345 0.000 1.021 138 T CA -0.063 61.887 62.100 -0.250 0.000 1.000 138 T CB 1.636 70.417 68.868 -0.145 0.000 1.034 138 T HN 1.059 nan 8.240 nan 0.000 0.467 139 T N 0.190 114.516 114.554 -0.381 0.000 2.906 139 T HA 0.916 5.209 4.350 -0.095 0.000 0.295 139 T C -0.041 174.464 174.700 -0.324 0.000 1.061 139 T CA -0.405 61.423 62.100 -0.454 0.000 1.000 139 T CB 1.671 70.085 68.868 -0.758 0.000 1.103 139 T HN 1.175 nan 8.240 nan 0.000 0.486 140 G N -0.327 108.242 108.800 -0.384 0.000 2.316 140 G HA2 0.367 4.270 3.960 -0.095 0.000 0.296 140 G HA3 0.367 4.270 3.960 -0.095 0.000 0.296 140 G C -1.233 173.452 174.900 -0.357 0.000 1.399 140 G CA -0.862 44.055 45.100 -0.306 0.000 0.833 140 G HN 0.684 nan 8.290 nan 0.000 0.565 141 W N 1.225 122.451 121.300 -0.124 0.000 3.194 141 W HA 0.385 4.990 4.660 -0.093 0.000 0.408 141 W C 1.140 177.561 176.519 -0.162 0.000 1.072 141 W CA -0.175 57.038 57.345 -0.221 0.000 1.953 141 W CB 0.786 29.945 29.460 -0.502 0.000 1.091 141 W HN 0.818 nan 8.180 nan 0.000 0.699 142 G N 0.974 109.839 108.800 0.109 0.000 2.667 142 G HA2 0.282 4.185 3.960 -0.095 0.000 0.250 142 G HA3 0.282 4.185 3.960 -0.095 0.000 0.250 142 G C 0.114 175.055 174.900 0.068 0.000 1.212 142 G CA -0.635 44.529 45.100 0.106 0.000 0.874 142 G HN -0.018 nan 8.290 nan 0.000 0.561 143 L N -0.223 121.043 121.223 0.072 0.000 2.529 143 L HA 0.029 4.312 4.340 -0.095 0.000 0.287 143 L C 2.093 178.991 176.870 0.046 0.000 1.241 143 L CA 0.530 55.401 54.840 0.051 0.000 0.857 143 L CB 0.472 42.561 42.059 0.049 0.000 1.113 143 L HN 0.807 nan 8.230 nan 0.000 0.504 144 T N -1.573 113.001 114.554 0.034 0.000 3.044 144 T HA 0.180 4.473 4.350 -0.095 0.000 0.250 144 T C 0.654 175.378 174.700 0.039 0.000 1.081 144 T CA -0.115 62.003 62.100 0.030 0.000 1.040 144 T CB 0.229 69.110 68.868 0.021 0.000 0.962 144 T HN 0.434 nan 8.240 nan 0.000 0.506 145 R N 0.171 120.699 120.500 0.047 0.000 2.626 145 R HA 0.384 4.667 4.340 -0.095 0.000 0.274 145 R C -1.168 175.184 176.300 0.087 0.000 1.031 145 R CA -0.985 55.156 56.100 0.067 0.000 0.898 145 R CB 1.025 31.354 30.300 0.048 0.000 1.222 145 R HN 0.243 nan 8.270 nan 0.000 0.455 146 Y N 0.000 120.314 120.300 0.023 0.000 2.660 146 Y HA 0.000 4.493 4.550 -0.096 0.000 0.201 146 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 146 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758