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 2wj0_1_B DATA FIRST_RESID 4 DATA SEQUENCE KGTRFERDLL VELWKAGFAA IRVAGSGVSP FPCPDIVAGN GRTYLAIEVK DATA SEQUENCE MRKELPLYLS ADEVEQLVTF ARGFGAEAYV ALKLPRKKWR FFPVQMLERT DATA SEQUENCE EKNFKIDESV YPLGLEIAEV AGKFF 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.697 176.600 0.161 0.000 0.988 4 K CA 0.000 56.337 56.287 0.083 0.000 0.838 4 K CB 0.000 32.545 32.500 0.074 0.000 1.064 5 G N 0.783 109.707 108.800 0.207 0.000 3.124 5 G HA2 0.064 4.024 3.960 -0.000 0.000 0.212 5 G HA3 0.064 4.024 3.960 -0.000 0.000 0.212 5 G C 0.472 175.556 174.900 0.306 0.000 1.181 5 G CA 0.871 46.188 45.100 0.361 0.000 0.803 5 G HN 0.468 nan 8.290 nan 0.000 0.529 6 T N -0.598 114.059 114.554 0.171 0.000 3.100 6 T HA 0.080 4.430 4.350 -0.000 0.000 0.253 6 T C 2.075 176.826 174.700 0.085 0.000 1.118 6 T CA 0.099 62.271 62.100 0.121 0.000 1.058 6 T CB 0.324 69.233 68.868 0.070 0.000 0.953 6 T HN 0.321 nan 8.240 nan 0.000 0.515 7 R N -0.459 120.053 120.500 0.021 0.000 2.280 7 R HA 0.242 4.581 4.340 -0.000 0.000 0.195 7 R C 1.045 177.250 176.300 -0.157 0.000 0.935 7 R CA 0.410 56.441 56.100 -0.114 0.000 1.033 7 R CB -0.053 30.103 30.300 -0.241 0.000 0.964 7 R HN 0.308 nan 8.270 nan 0.000 0.489 8 F N 0.033 120.085 119.950 0.171 0.000 2.317 8 F HA 0.087 4.614 4.527 -0.000 0.000 0.290 8 F C 2.227 178.289 175.800 0.436 0.000 1.075 8 F CA 0.622 58.812 58.000 0.316 0.000 1.380 8 F CB -0.442 38.701 39.000 0.238 0.000 1.093 8 F HN 0.011 nan 8.300 nan 0.000 0.524 9 E N 1.405 121.888 120.200 0.471 0.000 2.035 9 E HA -0.254 4.095 4.350 -0.000 0.000 0.204 9 E C 2.101 178.786 176.600 0.143 0.000 1.025 9 E CA 1.970 58.526 56.400 0.261 0.000 0.835 9 E CB -0.269 29.534 29.700 0.172 0.000 0.764 9 E HN 0.247 nan 8.360 nan 0.000 0.457 10 R N 0.048 120.620 120.500 0.120 0.000 2.235 10 R HA -0.061 4.279 4.340 -0.000 0.000 0.213 10 R C 1.852 178.208 176.300 0.093 0.000 1.059 10 R CA 0.924 57.070 56.100 0.076 0.000 0.997 10 R CB -0.212 30.114 30.300 0.043 0.000 0.884 10 R HN 0.302 nan 8.270 nan 0.000 0.462 11 D N 0.956 121.450 120.400 0.157 0.000 2.144 11 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 11 D C 1.729 178.147 176.300 0.197 0.000 0.978 11 D CA 0.763 54.884 54.000 0.202 0.000 0.833 11 D CB 0.152 41.138 40.800 0.309 0.000 0.961 11 D HN 0.082 nan 8.370 nan 0.000 0.470 12 L N 0.390 121.663 121.223 0.084 0.000 2.056 12 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 12 L C 2.254 179.071 176.870 -0.088 0.000 1.078 12 L CA 1.289 55.954 54.840 -0.291 0.000 0.749 12 L CB -0.738 40.684 42.059 -1.062 0.000 0.901 12 L HN 0.046 nan 8.230 nan 0.000 0.433 13 L N -1.143 120.080 121.223 0.001 0.000 1.978 13 L HA -0.294 4.046 4.340 -0.000 0.000 0.218 13 L C 2.513 179.572 176.870 0.316 0.000 1.075 13 L CA 1.774 56.713 54.840 0.164 0.000 0.767 13 L CB -0.961 41.223 42.059 0.208 0.000 0.890 13 L HN 0.157 nan 8.230 nan 0.000 0.434 14 V N -0.329 119.712 119.914 0.211 0.000 2.277 14 V HA -0.329 3.791 4.120 -0.000 0.000 0.253 14 V C 2.605 178.827 176.094 0.212 0.000 1.067 14 V CA 1.968 64.383 62.300 0.191 0.000 1.047 14 V CB -0.625 31.260 31.823 0.103 0.000 0.649 14 V HN 0.474 nan 8.190 nan 0.000 0.447 15 E N 0.010 120.305 120.200 0.157 0.000 2.038 15 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 15 E C 2.215 178.880 176.600 0.108 0.000 1.000 15 E CA 1.348 57.825 56.400 0.128 0.000 0.803 15 E CB -0.535 29.242 29.700 0.128 0.000 0.750 15 E HN 0.546 nan 8.360 nan 0.000 0.448 16 L N -0.742 120.530 121.223 0.081 0.000 1.955 16 L HA -0.215 4.125 4.340 -0.000 0.000 0.213 16 L C 2.567 179.492 176.870 0.092 0.000 1.072 16 L CA 1.691 56.545 54.840 0.023 0.000 0.755 16 L CB -0.751 41.244 42.059 -0.108 0.000 0.888 16 L HN 0.199 nan 8.230 nan 0.000 0.432 17 W N 0.583 121.918 121.300 0.059 0.000 2.290 17 W HA -0.288 4.372 4.660 -0.000 0.000 0.328 17 W C 2.736 179.272 176.519 0.028 0.000 1.272 17 W CA 1.515 58.889 57.345 0.048 0.000 1.262 17 W CB -0.520 28.956 29.460 0.027 0.000 1.151 17 W HN 0.025 nan 8.180 nan 0.000 0.473 18 K N -0.543 120.015 120.400 0.263 0.000 2.107 18 K HA -0.227 4.093 4.320 -0.000 0.000 0.211 18 K C 1.789 178.437 176.600 0.080 0.000 1.049 18 K CA 1.704 58.076 56.287 0.142 0.000 0.927 18 K CB -0.616 31.950 32.500 0.111 0.000 0.714 18 K HN 0.172 nan 8.250 nan 0.000 0.452 19 A N -0.251 122.608 122.820 0.066 0.000 2.327 19 A HA 0.262 4.582 4.320 -0.000 0.000 0.228 19 A C 1.162 178.686 177.584 -0.100 0.000 1.275 19 A CA 0.779 52.819 52.037 0.005 0.000 0.875 19 A CB -0.247 18.776 19.000 0.039 0.000 0.925 19 A HN 0.485 nan 8.150 nan 0.000 0.493 20 G N -1.737 107.014 108.800 -0.082 0.000 2.199 20 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 20 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 20 G C -0.000 174.712 174.900 -0.313 0.000 0.982 20 G CA 0.155 45.140 45.100 -0.191 0.000 0.632 20 G HN 0.337 nan 8.290 nan 0.000 0.529 21 F N 1.676 121.486 119.950 -0.234 0.000 2.412 21 F HA 0.607 5.134 4.527 -0.000 0.000 0.348 21 F C 0.937 176.334 175.800 -0.671 0.000 1.102 21 F CA -0.065 57.715 58.000 -0.366 0.000 1.196 21 F CB 1.530 40.324 39.000 -0.343 0.000 1.144 21 F HN 0.289 nan 8.300 nan 0.000 0.541 22 A N 3.688 126.265 122.820 -0.406 0.000 2.478 22 A HA 0.718 5.038 4.320 -0.000 0.000 0.327 22 A C -0.210 177.017 177.584 -0.595 0.000 1.431 22 A CA -0.266 51.271 52.037 -0.833 0.000 1.014 22 A CB -0.647 18.119 19.000 -0.391 0.000 1.143 22 A HN 0.808 nan 8.150 nan 0.000 0.532 23 A N 2.359 124.672 122.820 -0.846 0.000 2.311 23 A HA 0.882 5.202 4.320 -0.000 0.000 0.334 23 A C -0.327 177.236 177.584 -0.035 0.000 1.139 23 A CA -0.472 51.367 52.037 -0.329 0.000 0.830 23 A CB 0.620 19.448 19.000 -0.287 0.000 1.234 23 A HN 1.810 nan 8.150 nan 0.000 0.483 24 I N -2.195 118.376 120.570 0.003 0.000 2.913 24 I HA 0.671 4.841 4.170 -0.000 0.000 0.302 24 I C -0.686 175.442 176.117 0.018 0.000 1.246 24 I CA -0.796 60.548 61.300 0.073 0.000 1.010 24 I CB 2.081 40.125 38.000 0.073 0.000 1.259 24 I HN 0.568 nan 8.210 nan 0.000 0.434 25 R N 3.324 123.845 120.500 0.035 0.000 2.254 25 R HA 0.630 4.970 4.340 -0.000 0.000 0.318 25 R C -0.914 175.380 176.300 -0.011 0.000 1.031 25 R CA -0.924 55.176 56.100 0.000 0.000 0.905 25 R CB 1.574 31.884 30.300 0.017 0.000 1.050 25 R HN 0.571 nan 8.270 nan 0.000 0.456 26 V N 3.246 123.134 119.914 -0.045 0.000 2.529 26 V HA 0.040 4.160 4.120 -0.000 0.000 0.292 26 V C 0.679 176.763 176.094 -0.017 0.000 1.028 26 V CA -0.165 62.109 62.300 -0.044 0.000 1.074 26 V CB 0.958 32.724 31.823 -0.095 0.000 0.958 26 V HN 0.875 nan 8.190 nan 0.000 0.481 27 A N 4.671 127.493 122.820 0.003 0.000 2.451 27 A HA 0.532 4.852 4.320 -0.000 0.000 0.266 27 A C 1.304 178.892 177.584 0.006 0.000 1.119 27 A CA 0.378 52.421 52.037 0.010 0.000 0.786 27 A CB -0.462 18.552 19.000 0.023 0.000 1.061 27 A HN 2.187 nan 8.150 nan 0.000 0.503 28 G N 2.321 111.119 108.800 -0.004 0.000 2.298 28 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.287 28 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.287 28 G C 0.576 175.460 174.900 -0.027 0.000 1.075 28 G CA 0.588 45.678 45.100 -0.016 0.000 0.960 28 G HN 1.881 nan 8.290 nan 0.000 0.502 29 S N -1.255 114.428 115.700 -0.028 0.000 2.577 29 S HA 0.398 4.867 4.470 -0.000 0.000 0.219 29 S C 1.596 176.173 174.600 -0.039 0.000 0.962 29 S CA 0.650 58.829 58.200 -0.035 0.000 0.921 29 S CB 1.122 64.292 63.200 -0.050 0.000 0.789 29 S HN 1.511 nan 8.310 nan 0.000 0.497 30 G N 1.439 110.216 108.800 -0.038 0.000 3.574 30 G HA2 0.437 4.397 3.960 -0.000 0.000 0.262 30 G HA3 0.437 4.397 3.960 -0.000 0.000 0.262 30 G C -0.226 174.633 174.900 -0.067 0.000 1.231 30 G CA -0.220 44.856 45.100 -0.040 0.000 1.608 30 G HN 0.387 nan 8.290 nan 0.000 0.628 31 V N -0.084 119.773 119.914 -0.095 0.000 3.019 31 V HA 0.592 4.712 4.120 -0.000 0.000 0.317 31 V C 0.495 176.462 176.094 -0.213 0.000 1.094 31 V CA -0.663 61.526 62.300 -0.186 0.000 1.000 31 V CB 2.023 33.694 31.823 -0.253 0.000 1.060 31 V HN 0.351 nan 8.190 nan 0.000 0.443 32 S N 5.122 120.627 115.700 -0.325 0.000 2.643 32 S HA 0.019 4.489 4.470 -0.000 0.000 0.310 32 S C -2.451 172.087 174.600 -0.104 0.000 1.253 32 S CA -0.126 57.927 58.200 -0.246 0.000 1.047 32 S CB -0.157 62.839 63.200 -0.339 0.000 0.767 32 S HN 0.752 nan 8.310 nan 0.000 0.498 33 P HA -0.009 nan 4.420 nan 0.000 0.169 33 P C -0.831 176.689 177.300 0.366 0.000 0.959 33 P CA 0.687 63.880 63.100 0.154 0.000 1.293 33 P CB -0.585 31.187 31.700 0.121 0.000 1.566 34 F N 3.724 123.681 119.950 0.012 0.000 2.411 34 F HA 0.332 4.859 4.527 -0.000 0.000 0.352 34 F C -1.691 174.126 175.800 0.029 0.000 1.123 34 F CA -3.682 54.334 58.000 0.027 0.000 1.044 34 F CB 0.842 39.856 39.000 0.023 0.000 1.135 34 F HN 0.040 nan 8.300 nan 0.000 0.461 35 P HA 0.010 nan 4.420 nan 0.000 0.243 35 P C -0.996 176.407 177.300 0.170 0.000 1.134 35 P CA 0.544 63.748 63.100 0.173 0.000 1.109 35 P CB -0.288 31.525 31.700 0.189 0.000 1.140 36 C N 2.679 121.909 119.300 -0.116 0.000 3.094 36 C HA 0.502 4.962 4.460 -0.000 0.000 0.414 36 C C -2.935 171.772 174.990 -0.472 0.000 0.993 36 C CA -2.408 56.310 59.018 -0.500 0.000 1.217 36 C CB 1.024 28.668 27.740 -0.161 0.000 1.603 36 C HN 0.207 nan 8.230 nan 0.000 0.564 37 P HA 0.305 nan 4.420 nan 0.000 0.275 37 P C 0.330 177.471 177.300 -0.264 0.000 1.270 37 P CA 0.123 62.983 63.100 -0.401 0.000 0.791 37 P CB 0.779 32.217 31.700 -0.437 0.000 1.089 38 D N -0.930 119.365 120.400 -0.176 0.000 2.327 38 D HA 0.159 4.799 4.640 -0.000 0.000 0.205 38 D C 0.638 176.862 176.300 -0.126 0.000 0.989 38 D CA 1.063 54.989 54.000 -0.123 0.000 0.873 38 D CB 0.402 41.152 40.800 -0.083 0.000 0.955 38 D HN 0.255 nan 8.370 nan 0.000 0.515 39 I N 0.466 120.943 120.570 -0.156 0.000 2.802 39 I HA 0.260 4.430 4.170 -0.000 0.000 0.298 39 I C -1.096 174.914 176.117 -0.179 0.000 1.176 39 I CA -0.900 60.314 61.300 -0.143 0.000 1.025 39 I CB 3.265 41.185 38.000 -0.134 0.000 1.243 39 I HN -0.419 nan 8.210 nan 0.000 0.424 40 V N 3.624 123.439 119.914 -0.165 0.000 2.638 40 V HA 0.877 4.997 4.120 -0.000 0.000 0.306 40 V C -0.314 175.699 176.094 -0.135 0.000 1.052 40 V CA -0.400 61.789 62.300 -0.185 0.000 0.885 40 V CB 1.689 33.354 31.823 -0.264 0.000 0.999 40 V HN 0.881 nan 8.190 nan 0.000 0.424 41 A N 2.779 125.517 122.820 -0.136 0.000 2.527 41 A HA 1.084 5.404 4.320 -0.000 0.000 0.293 41 A C -0.211 177.404 177.584 0.052 0.000 1.117 41 A CA -0.224 51.730 52.037 -0.139 0.000 0.723 41 A CB 2.291 21.063 19.000 -0.380 0.000 1.313 41 A HN 1.648 nan 8.150 nan 0.000 0.411 42 G N -0.203 108.741 108.800 0.240 0.000 2.579 42 G HA2 0.495 4.455 3.960 -0.000 0.000 0.292 42 G HA3 0.495 4.455 3.960 -0.000 0.000 0.292 42 G C -1.486 173.507 174.900 0.156 0.000 1.484 42 G CA -0.051 45.255 45.100 0.343 0.000 0.813 42 G HN 1.497 nan 8.290 nan 0.000 0.515 43 N N -0.653 117.919 118.700 -0.213 0.000 2.628 43 N HA 0.407 5.147 4.740 -0.000 0.000 0.299 43 N C 1.164 176.442 175.510 -0.386 0.000 1.834 43 N CA 0.503 53.323 53.050 -0.383 0.000 0.871 43 N CB 0.769 38.800 38.487 -0.759 0.000 1.377 43 N HN 2.003 nan 8.380 nan 0.000 0.493 44 G N 0.665 109.280 108.800 -0.309 0.000 2.328 44 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.256 44 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.256 44 G C 1.137 175.799 174.900 -0.398 0.000 1.014 44 G CA 0.855 45.824 45.100 -0.219 0.000 0.620 44 G HN 0.534 nan 8.290 nan 0.000 0.530 45 R N -0.717 119.372 120.500 -0.685 0.000 2.342 45 R HA 0.252 4.591 4.340 -0.000 0.000 0.179 45 R C 0.287 175.989 176.300 -0.996 0.000 0.989 45 R CA 1.030 56.568 56.100 -0.937 0.000 1.125 45 R CB 0.185 29.730 30.300 -1.260 0.000 1.211 45 R HN 0.341 nan 8.270 nan 0.000 0.568 46 T N 1.122 115.195 114.554 -0.803 0.000 2.795 46 T HA 0.479 4.828 4.350 -0.000 0.000 0.282 46 T C -1.045 173.459 174.700 -0.325 0.000 0.980 46 T CA -0.338 61.531 62.100 -0.384 0.000 1.012 46 T CB 1.051 69.896 68.868 -0.038 0.000 0.936 46 T HN -0.018 nan 8.240 nan 0.000 0.457 47 Y N 1.597 121.978 120.300 0.135 0.000 2.409 47 Y HA 0.638 5.188 4.550 -0.000 0.000 0.343 47 Y C -0.129 175.819 175.900 0.080 0.000 0.973 47 Y CA -1.399 56.789 58.100 0.146 0.000 1.064 47 Y CB 1.341 39.932 38.460 0.218 0.000 1.207 47 Y HN 0.417 nan 8.280 nan 0.000 0.452 48 L N 2.775 124.058 121.223 0.100 0.000 2.362 48 L HA 0.907 5.247 4.340 -0.000 0.000 0.271 48 L C -0.487 176.396 176.870 0.020 0.000 1.002 48 L CA -1.292 53.547 54.840 -0.001 0.000 0.818 48 L CB 2.062 43.943 42.059 -0.296 0.000 1.298 48 L HN 0.734 nan 8.230 nan 0.000 0.420 49 A N 4.439 127.311 122.820 0.087 0.000 2.293 49 A HA 0.758 5.078 4.320 -0.000 0.000 0.312 49 A C -0.688 176.907 177.584 0.018 0.000 1.309 49 A CA -0.276 51.770 52.037 0.015 0.000 0.839 49 A CB 0.258 19.328 19.000 0.117 0.000 1.155 49 A HN 0.655 nan 8.150 nan 0.000 0.501 50 I N 1.912 122.447 120.570 -0.059 0.000 2.382 50 I HA 0.243 4.413 4.170 -0.000 0.000 0.285 50 I C -0.074 175.996 176.117 -0.080 0.000 1.007 50 I CA -0.470 60.814 61.300 -0.027 0.000 1.142 50 I CB 1.743 39.713 38.000 -0.050 0.000 1.289 50 I HN 0.674 nan 8.210 nan 0.000 0.453 51 E N 5.666 125.838 120.200 -0.047 0.000 2.180 51 E HA 0.238 4.588 4.350 -0.000 0.000 0.283 51 E C -0.987 175.588 176.600 -0.042 0.000 1.061 51 E CA -0.203 56.166 56.400 -0.052 0.000 0.861 51 E CB 0.927 30.608 29.700 -0.033 0.000 1.056 51 E HN 0.303 nan 8.360 nan 0.000 0.407 52 V N 6.777 126.665 119.914 -0.043 0.000 2.385 52 V HA 0.276 4.396 4.120 -0.000 0.000 0.269 52 V C -0.045 176.101 176.094 0.086 0.000 1.043 52 V CA -0.506 61.792 62.300 -0.003 0.000 0.906 52 V CB 0.956 32.752 31.823 -0.045 0.000 0.995 52 V HN 0.519 nan 8.190 nan 0.000 0.467 53 K N 6.147 126.635 120.400 0.146 0.000 2.292 53 K HA 0.630 4.950 4.320 -0.000 0.000 0.257 53 K C -0.775 175.884 176.600 0.100 0.000 0.940 53 K CA -0.460 55.886 56.287 0.098 0.000 0.811 53 K CB 2.225 34.747 32.500 0.036 0.000 1.120 53 K HN 0.581 nan 8.250 nan 0.000 0.428 54 M N 3.900 123.510 119.600 0.016 0.000 2.065 54 M HA 0.347 4.827 4.480 -0.000 0.000 0.332 54 M C -0.167 176.049 176.300 -0.140 0.000 0.988 54 M CA -0.756 54.468 55.300 -0.125 0.000 0.944 54 M CB 0.974 33.491 32.600 -0.139 0.000 1.357 54 M HN 0.015 nan 8.290 nan 0.000 0.388 55 R N 1.828 122.231 120.500 -0.161 0.000 2.474 55 R HA 0.297 4.637 4.340 -0.000 0.000 0.295 55 R C 0.882 177.081 176.300 -0.170 0.000 0.980 55 R CA -0.461 55.556 56.100 -0.139 0.000 0.934 55 R CB 1.404 31.631 30.300 -0.122 0.000 1.101 55 R HN 0.608 nan 8.270 nan 0.000 0.469 56 K N 1.356 121.678 120.400 -0.131 0.000 2.211 56 K HA -0.122 4.198 4.320 -0.000 0.000 0.203 56 K C -0.201 176.323 176.600 -0.127 0.000 1.050 56 K CA 1.515 57.727 56.287 -0.124 0.000 0.945 56 K CB 0.402 32.851 32.500 -0.085 0.000 0.732 56 K HN 0.754 nan 8.250 nan 0.000 0.451 57 E N -0.832 119.290 120.200 -0.130 0.000 2.417 57 E HA 0.149 4.499 4.350 -0.000 0.000 0.280 57 E C -1.304 175.206 176.600 -0.151 0.000 1.112 57 E CA -0.903 55.414 56.400 -0.139 0.000 0.863 57 E CB 0.354 29.998 29.700 -0.094 0.000 1.346 57 E HN -0.010 nan 8.360 nan 0.000 0.443 58 L N 1.020 122.137 121.223 -0.176 0.000 2.418 58 L HA 0.487 4.827 4.340 -0.000 0.000 0.265 58 L C -1.985 174.825 176.870 -0.099 0.000 1.143 58 L CA -1.682 53.049 54.840 -0.182 0.000 0.809 58 L CB 0.116 42.044 42.059 -0.219 0.000 1.124 58 L HN 0.494 nan 8.230 nan 0.000 0.456 59 P HA 0.328 nan 4.420 nan 0.000 0.282 59 P C -1.189 176.000 177.300 -0.185 0.000 1.259 59 P CA -0.747 62.217 63.100 -0.226 0.000 0.826 59 P CB 1.116 32.566 31.700 -0.418 0.000 1.064 60 L N 2.188 123.266 121.223 -0.241 0.000 2.265 60 L HA 0.404 4.743 4.340 -0.000 0.000 0.288 60 L C -1.098 175.656 176.870 -0.194 0.000 1.058 60 L CA -0.290 54.465 54.840 -0.140 0.000 0.809 60 L CB -0.210 41.761 42.059 -0.146 0.000 1.179 60 L HN 0.196 nan 8.230 nan 0.000 0.429 61 Y N 5.128 125.405 120.300 -0.038 0.000 2.376 61 Y HA 0.646 5.196 4.550 -0.000 0.000 0.325 61 Y C -0.411 175.499 175.900 0.016 0.000 1.199 61 Y CA -0.436 57.660 58.100 -0.006 0.000 1.206 61 Y CB 1.465 39.919 38.460 -0.010 0.000 1.229 61 Y HN 0.444 nan 8.280 nan 0.000 0.480 62 L N 2.291 123.642 121.223 0.213 0.000 2.504 62 L HA 0.322 4.661 4.340 -0.000 0.000 0.265 62 L C -0.403 176.611 176.870 0.241 0.000 0.975 62 L CA -0.843 54.102 54.840 0.175 0.000 0.864 62 L CB 1.655 43.785 42.059 0.118 0.000 1.212 62 L HN 0.630 nan 8.230 nan 0.000 0.416 63 S N 0.903 116.704 115.700 0.168 0.000 2.573 63 S HA 0.094 4.563 4.470 -0.000 0.000 0.297 63 S C 1.457 176.198 174.600 0.236 0.000 1.280 63 S CA 0.020 58.311 58.200 0.152 0.000 1.061 63 S CB 1.265 64.520 63.200 0.092 0.000 0.812 63 S HN 0.746 nan 8.310 nan 0.000 0.500 64 A N 2.075 125.046 122.820 0.251 0.000 2.076 64 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 64 A C 1.760 179.496 177.584 0.253 0.000 1.160 64 A CA 1.832 54.121 52.037 0.420 0.000 0.653 64 A CB -0.986 18.137 19.000 0.205 0.000 0.801 64 A HN 1.010 nan 8.150 nan 0.000 0.455 65 D N -0.401 120.090 120.400 0.150 0.000 2.075 65 D HA -0.225 4.415 4.640 -0.000 0.000 0.196 65 D C 1.905 178.260 176.300 0.093 0.000 0.985 65 D CA 1.556 55.618 54.000 0.105 0.000 0.834 65 D CB -0.325 40.522 40.800 0.078 0.000 0.987 65 D HN 0.557 nan 8.370 nan 0.000 0.452 66 E N -0.359 119.893 120.200 0.087 0.000 2.136 66 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 66 E C 2.079 178.702 176.600 0.038 0.000 1.019 66 E CA 1.897 58.334 56.400 0.061 0.000 0.819 66 E CB -0.096 29.639 29.700 0.059 0.000 0.739 66 E HN 0.263 nan 8.360 nan 0.000 0.458 67 V N 1.525 121.461 119.914 0.037 0.000 2.307 67 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 67 V C 2.534 178.618 176.094 -0.016 0.000 1.045 67 V CA 2.199 64.466 62.300 -0.055 0.000 1.024 67 V CB -0.863 30.820 31.823 -0.233 0.000 0.651 67 V HN 0.433 nan 8.190 nan 0.000 0.449 68 E N 0.558 120.785 120.200 0.045 0.000 2.068 68 E HA -0.367 3.982 4.350 -0.000 0.000 0.207 68 E C 2.213 178.845 176.600 0.053 0.000 1.032 68 E CA 2.545 58.978 56.400 0.055 0.000 0.839 68 E CB -0.251 29.493 29.700 0.074 0.000 0.758 68 E HN 0.756 nan 8.360 nan 0.000 0.457 69 Q N -0.012 119.824 119.800 0.060 0.000 2.112 69 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 69 Q C 2.445 178.500 176.000 0.092 0.000 0.987 69 Q CA 1.512 57.361 55.803 0.078 0.000 0.858 69 Q CB -0.317 28.463 28.738 0.071 0.000 0.905 69 Q HN 0.295 nan 8.270 nan 0.000 0.420 70 L N 0.531 121.782 121.223 0.046 0.000 2.046 70 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 70 L C 2.100 179.029 176.870 0.097 0.000 1.077 70 L CA 1.449 56.314 54.840 0.043 0.000 0.747 70 L CB -0.308 41.745 42.059 -0.010 0.000 0.896 70 L HN 0.014 nan 8.230 nan 0.000 0.432 71 V N -1.706 118.244 119.914 0.060 0.000 2.407 71 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 71 V C 2.386 178.532 176.094 0.086 0.000 1.041 71 V CA 1.834 64.168 62.300 0.058 0.000 1.040 71 V CB -1.138 30.694 31.823 0.015 0.000 0.671 71 V HN 0.453 nan 8.190 nan 0.000 0.455 72 T N 0.546 115.153 114.554 0.089 0.000 2.635 72 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 72 T C 1.653 176.417 174.700 0.106 0.000 1.040 72 T CA 2.398 64.546 62.100 0.080 0.000 1.156 72 T CB -0.455 68.458 68.868 0.076 0.000 0.863 72 T HN 0.434 nan 8.240 nan 0.000 0.430 73 F N 2.040 122.002 119.950 0.021 0.000 2.026 73 F HA -0.077 4.450 4.527 -0.000 0.000 0.296 73 F C 2.584 178.427 175.800 0.071 0.000 1.133 73 F CA 1.457 59.479 58.000 0.036 0.000 1.188 73 F CB -0.844 38.162 39.000 0.010 0.000 0.968 73 F HN 0.160 nan 8.300 nan 0.000 0.476 74 A N 0.661 123.721 122.820 0.401 0.000 1.929 74 A HA -0.341 3.978 4.320 -0.000 0.000 0.221 74 A C 2.248 179.919 177.584 0.145 0.000 1.211 74 A CA 2.542 54.755 52.037 0.293 0.000 0.657 74 A CB -1.072 18.054 19.000 0.209 0.000 0.827 74 A HN 0.558 nan 8.150 nan 0.000 0.462 75 R N -1.410 119.139 120.500 0.081 0.000 2.082 75 R HA -0.112 4.227 4.340 -0.000 0.000 0.234 75 R C 2.517 178.802 176.300 -0.024 0.000 1.136 75 R CA 1.406 57.524 56.100 0.030 0.000 0.935 75 R CB -0.898 29.414 30.300 0.019 0.000 0.842 75 R HN 0.550 nan 8.270 nan 0.000 0.430 76 G N 0.153 108.906 108.800 -0.078 0.000 2.442 76 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 76 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 76 G C 1.245 176.030 174.900 -0.193 0.000 1.141 76 G CA 0.521 45.533 45.100 -0.148 0.000 0.763 76 G HN 0.269 nan 8.290 nan 0.000 0.554 77 F N 1.232 120.942 119.950 -0.401 0.000 2.234 77 F HA 0.282 4.809 4.527 -0.000 0.000 0.296 77 F C 1.896 177.571 175.800 -0.209 0.000 1.089 77 F CA 1.506 59.283 58.000 -0.371 0.000 1.343 77 F CB 0.310 39.047 39.000 -0.438 0.000 1.040 77 F HN 0.316 nan 8.300 nan 0.000 0.498 78 G N 0.503 109.293 108.800 -0.017 0.000 2.226 78 G HA2 0.170 4.129 3.960 -0.000 0.000 0.176 78 G HA3 0.170 4.129 3.960 -0.000 0.000 0.176 78 G C -0.212 174.780 174.900 0.154 0.000 1.042 78 G CA -0.112 44.965 45.100 -0.038 0.000 0.732 78 G HN 0.811 nan 8.290 nan 0.000 0.494 79 A N -0.688 122.310 122.820 0.297 0.000 2.437 79 A HA 0.929 5.248 4.320 -0.000 0.000 0.292 79 A C -0.164 177.578 177.584 0.263 0.000 1.173 79 A CA -0.654 51.602 52.037 0.365 0.000 0.785 79 A CB 1.156 20.428 19.000 0.453 0.000 1.351 79 A HN 0.360 nan 8.150 nan 0.000 0.431 80 E N 0.342 120.700 120.200 0.263 0.000 2.216 80 E HA 0.515 4.864 4.350 -0.000 0.000 0.279 80 E C -0.295 176.457 176.600 0.254 0.000 0.997 80 E CA -0.555 55.989 56.400 0.239 0.000 0.817 80 E CB 1.728 31.611 29.700 0.305 0.000 1.096 80 E HN 0.739 nan 8.360 nan 0.000 0.393 81 A N 3.586 126.485 122.820 0.132 0.000 2.366 81 A HA 0.430 4.750 4.320 -0.000 0.000 0.272 81 A C -1.277 176.304 177.584 -0.005 0.000 1.135 81 A CA -0.006 52.083 52.037 0.087 0.000 0.804 81 A CB 0.037 19.049 19.000 0.020 0.000 1.064 81 A HN 0.597 nan 8.150 nan 0.000 0.499 82 Y N 0.474 120.801 120.300 0.045 0.000 2.524 82 Y HA 0.474 5.024 4.550 -0.000 0.000 0.347 82 Y C -0.364 175.553 175.900 0.030 0.000 1.005 82 Y CA -0.616 57.532 58.100 0.079 0.000 1.025 82 Y CB 2.619 41.176 38.460 0.162 0.000 1.275 82 Y HN 0.418 nan 8.280 nan 0.000 0.460 83 V N 3.083 123.126 119.914 0.215 0.000 2.334 83 V HA 0.675 4.795 4.120 -0.000 0.000 0.281 83 V C -0.193 175.961 176.094 0.101 0.000 1.016 83 V CA -0.885 61.487 62.300 0.119 0.000 0.832 83 V CB 1.006 32.876 31.823 0.079 0.000 0.999 83 V HN 0.836 nan 8.190 nan 0.000 0.439 84 A N 5.483 128.219 122.820 -0.140 0.000 2.331 84 A HA 0.832 5.152 4.320 -0.000 0.000 0.283 84 A C -0.815 176.878 177.584 0.181 0.000 1.142 84 A CA -0.275 51.553 52.037 -0.348 0.000 0.812 84 A CB 0.783 19.290 19.000 -0.821 0.000 1.074 84 A HN 0.915 nan 8.150 nan 0.000 0.497 85 L N 1.895 123.343 121.223 0.374 0.000 2.470 85 L HA 0.538 4.877 4.340 -0.000 0.000 0.268 85 L C -0.627 176.299 176.870 0.093 0.000 0.964 85 L CA -0.257 54.755 54.840 0.288 0.000 0.839 85 L CB 1.747 43.928 42.059 0.203 0.000 1.276 85 L HN 0.679 nan 8.230 nan 0.000 0.403 86 K N 5.460 125.600 120.400 -0.434 0.000 2.221 86 K HA 0.622 4.942 4.320 -0.000 0.000 0.258 86 K C -1.559 174.757 176.600 -0.475 0.000 0.944 86 K CA -0.655 55.178 56.287 -0.757 0.000 0.823 86 K CB 1.221 32.679 32.500 -1.737 0.000 1.113 86 K HN 0.722 nan 8.250 nan 0.000 0.431 87 L N 5.211 126.243 121.223 -0.318 0.000 2.334 87 L HA 0.338 4.677 4.340 -0.000 0.000 0.273 87 L C -1.610 175.107 176.870 -0.255 0.000 1.013 87 L CA -2.452 52.225 54.840 -0.271 0.000 0.816 87 L CB 1.554 43.481 42.059 -0.220 0.000 1.278 87 L HN 0.480 nan 8.230 nan 0.000 0.431 88 P HA -0.213 nan 4.420 nan 0.000 0.221 88 P C 0.678 177.916 177.300 -0.104 0.000 1.151 88 P CA 1.787 64.777 63.100 -0.182 0.000 0.843 88 P CB 0.139 31.765 31.700 -0.124 0.000 0.778 89 R N -3.820 116.637 120.500 -0.072 0.000 2.539 89 R HA 0.140 4.480 4.340 -0.000 0.000 0.342 89 R C 0.035 176.336 176.300 0.001 0.000 0.941 89 R CA -0.246 55.844 56.100 -0.017 0.000 1.146 89 R CB 0.699 30.999 30.300 0.000 0.000 1.541 89 R HN 0.112 nan 8.270 nan 0.000 0.525 90 K N 1.641 122.035 120.400 -0.011 0.000 2.098 90 K HA 0.320 4.640 4.320 -0.000 0.000 0.261 90 K C 0.173 176.769 176.600 -0.007 0.000 0.987 90 K CA -0.663 55.650 56.287 0.042 0.000 0.916 90 K CB 1.233 33.823 32.500 0.150 0.000 1.039 90 K HN -0.300 nan 8.250 nan 0.000 0.455 91 K N 0.773 121.199 120.400 0.044 0.000 2.090 91 K HA 0.222 4.542 4.320 -0.000 0.000 0.250 91 K C 0.090 176.747 176.600 0.094 0.000 1.004 91 K CA -0.557 55.759 56.287 0.048 0.000 0.919 91 K CB 0.280 32.856 32.500 0.127 0.000 1.045 91 K HN 0.477 nan 8.250 nan 0.000 0.471 92 W N 1.022 122.410 121.300 0.147 0.000 2.456 92 W HA -0.077 4.582 4.660 -0.000 0.000 0.343 92 W C 0.946 177.562 176.519 0.161 0.000 1.211 92 W CA 0.558 57.985 57.345 0.136 0.000 1.353 92 W CB 0.222 29.777 29.460 0.158 0.000 1.189 92 W HN 0.337 nan 8.180 nan 0.000 0.587 93 R N 2.086 122.840 120.500 0.423 0.000 2.522 93 R HA 0.313 4.653 4.340 -0.000 0.000 0.273 93 R C -1.735 174.650 176.300 0.142 0.000 1.133 93 R CA -0.715 55.543 56.100 0.263 0.000 0.969 93 R CB 0.761 31.187 30.300 0.210 0.000 1.235 93 R HN 0.360 nan 8.270 nan 0.000 0.433 94 F N 4.272 124.161 119.950 -0.101 0.000 2.420 94 F HA 0.502 5.029 4.527 -0.000 0.000 0.342 94 F C -0.430 175.285 175.800 -0.142 0.000 1.113 94 F CA -0.368 57.648 58.000 0.025 0.000 1.059 94 F CB 1.113 40.097 39.000 -0.026 0.000 1.128 94 F HN 0.315 nan 8.300 nan 0.000 0.475 95 F N 3.959 124.151 119.950 0.403 0.000 2.499 95 F HA 0.430 4.957 4.527 -0.000 0.000 0.333 95 F C -2.397 173.344 175.800 -0.098 0.000 1.138 95 F CA -2.636 55.466 58.000 0.169 0.000 0.945 95 F CB 1.358 40.407 39.000 0.082 0.000 1.181 95 F HN 0.224 nan 8.300 nan 0.000 0.435 96 P HA 0.009 nan 4.420 nan 0.000 0.270 96 P C 1.077 178.232 177.300 -0.242 0.000 1.223 96 P CA -0.204 62.512 63.100 -0.640 0.000 0.785 96 P CB 0.790 32.219 31.700 -0.452 0.000 0.923 97 V N -0.142 119.627 119.914 -0.241 0.000 2.332 97 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 97 V C 2.062 178.073 176.094 -0.138 0.000 1.055 97 V CA 1.786 63.977 62.300 -0.182 0.000 1.038 97 V CB -1.790 29.924 31.823 -0.181 0.000 0.651 97 V HN 0.316 nan 8.190 nan 0.000 0.450 98 Q N -0.015 119.722 119.800 -0.104 0.000 2.096 98 Q HA -0.203 4.137 4.340 -0.000 0.000 0.208 98 Q C 2.252 178.248 176.000 -0.006 0.000 0.993 98 Q CA 2.628 58.404 55.803 -0.045 0.000 0.862 98 Q CB -0.621 28.096 28.738 -0.034 0.000 0.915 98 Q HN 0.745 nan 8.270 nan 0.000 0.416 99 M N -0.201 119.407 119.600 0.013 0.000 2.629 99 M HA -0.034 4.446 4.480 -0.000 0.000 0.257 99 M C -0.535 175.817 176.300 0.088 0.000 1.071 99 M CA 0.334 55.686 55.300 0.087 0.000 1.077 99 M CB 0.115 32.820 32.600 0.176 0.000 1.423 99 M HN 0.045 nan 8.290 nan 0.000 0.508 100 L N 1.530 122.769 121.223 0.026 0.000 2.439 100 L HA 0.121 4.461 4.340 -0.000 0.000 0.269 100 L C 0.099 177.021 176.870 0.086 0.000 1.179 100 L CA -0.044 54.801 54.840 0.008 0.000 0.828 100 L CB 0.579 42.582 42.059 -0.093 0.000 1.106 100 L HN 0.184 nan 8.230 nan 0.000 0.467 101 E N 2.646 122.894 120.200 0.079 0.000 2.231 101 E HA 0.396 4.746 4.350 -0.000 0.000 0.277 101 E C -0.607 176.088 176.600 0.158 0.000 0.999 101 E CA -0.741 55.711 56.400 0.087 0.000 0.827 101 E CB 1.958 31.664 29.700 0.010 0.000 1.101 101 E HN 0.379 nan 8.360 nan 0.000 0.393 102 R N 0.839 121.400 120.500 0.103 0.000 2.674 102 R HA 0.384 4.724 4.340 -0.000 0.000 0.266 102 R C 0.127 176.364 176.300 -0.105 0.000 1.016 102 R CA 0.070 56.141 56.100 -0.048 0.000 1.062 102 R CB 1.258 31.487 30.300 -0.118 0.000 1.142 102 R HN 0.835 nan 8.270 nan 0.000 0.517 103 T N -1.117 113.317 114.554 -0.199 0.000 2.639 103 T HA 0.330 4.680 4.350 -0.000 0.000 0.156 103 T C 0.304 174.909 174.700 -0.158 0.000 0.817 103 T CA -0.414 61.620 62.100 -0.110 0.000 0.914 103 T CB 0.132 68.993 68.868 -0.012 0.000 2.461 103 T HN 0.435 nan 8.240 nan 0.000 0.367 104 E N 0.415 120.525 120.200 -0.149 0.000 3.471 104 E HA 0.398 4.748 4.350 -0.000 0.000 0.253 104 E C 1.467 177.965 176.600 -0.170 0.000 1.036 104 E CA -0.303 56.010 56.400 -0.145 0.000 0.924 104 E CB -0.122 29.532 29.700 -0.078 0.000 3.088 104 E HN 0.423 nan 8.360 nan 0.000 0.570 105 K N 0.706 121.050 120.400 -0.094 0.000 2.520 105 K HA -0.023 4.297 4.320 -0.000 0.000 0.197 105 K C -0.388 176.183 176.600 -0.047 0.000 1.043 105 K CA 0.813 57.064 56.287 -0.059 0.000 0.944 105 K CB -0.055 32.427 32.500 -0.030 0.000 0.770 105 K HN 0.125 nan 8.250 nan 0.000 0.480 106 N N -1.112 117.536 118.700 -0.087 0.000 2.571 106 N HA 0.278 5.018 4.740 -0.000 0.000 0.273 106 N C -1.007 174.379 175.510 -0.208 0.000 1.340 106 N CA -0.664 52.384 53.050 -0.002 0.000 0.789 106 N CB 1.014 39.597 38.487 0.160 0.000 1.514 106 N HN -0.166 nan 8.380 nan 0.000 0.499 107 F N 0.377 120.353 119.950 0.044 0.000 2.629 107 F HA 0.562 5.089 4.527 -0.000 0.000 0.386 107 F C 0.469 176.226 175.800 -0.072 0.000 1.135 107 F CA -0.591 57.404 58.000 -0.009 0.000 1.116 107 F CB 1.168 40.153 39.000 -0.025 0.000 1.426 107 F HN 0.448 nan 8.300 nan 0.000 0.501 108 K N -0.559 119.878 120.400 0.062 0.000 2.614 108 K HA 0.727 5.047 4.320 -0.000 0.000 0.293 108 K C -2.063 174.413 176.600 -0.207 0.000 1.045 108 K CA -0.818 55.345 56.287 -0.208 0.000 0.880 108 K CB 2.020 34.221 32.500 -0.498 0.000 1.552 108 K HN 0.577 nan 8.250 nan 0.000 0.404 109 I N 2.163 122.551 120.570 -0.304 0.000 2.560 109 I HA 0.254 4.424 4.170 -0.000 0.000 0.283 109 I C -1.518 174.434 176.117 -0.275 0.000 1.115 109 I CA -0.592 60.524 61.300 -0.307 0.000 1.066 109 I CB 1.635 39.360 38.000 -0.458 0.000 1.221 109 I HN 0.856 nan 8.210 nan 0.000 0.450 110 D N 3.486 123.775 120.400 -0.185 0.000 2.784 110 D HA 0.281 4.921 4.640 -0.000 0.000 0.256 110 D C 0.749 177.029 176.300 -0.033 0.000 1.129 110 D CA -0.429 53.487 54.000 -0.140 0.000 1.102 110 D CB 0.602 41.323 40.800 -0.132 0.000 1.330 110 D HN 0.180 nan 8.370 nan 0.000 0.626 111 E N -0.289 119.906 120.200 -0.009 0.000 2.160 111 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 111 E C 1.813 178.463 176.600 0.083 0.000 0.991 111 E CA 1.599 58.034 56.400 0.059 0.000 0.810 111 E CB -0.361 29.360 29.700 0.035 0.000 0.742 111 E HN 0.376 nan 8.360 nan 0.000 0.466 112 S N -0.747 114.981 115.700 0.046 0.000 2.365 112 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 112 S C 1.830 176.480 174.600 0.085 0.000 1.039 112 S CA 1.506 59.737 58.200 0.051 0.000 1.033 112 S CB -0.070 63.145 63.200 0.027 0.000 0.887 112 S HN 0.158 nan 8.310 nan 0.000 0.447 113 V N -0.011 119.965 119.914 0.105 0.000 3.379 113 V HA 0.150 4.270 4.120 -0.000 0.000 0.249 113 V C 1.679 177.967 176.094 0.323 0.000 1.184 113 V CA 0.617 63.017 62.300 0.167 0.000 1.106 113 V CB -0.520 31.373 31.823 0.117 0.000 0.826 113 V HN 0.619 nan 8.190 nan 0.000 0.465 114 Y N 2.895 123.287 120.300 0.152 0.000 2.069 114 Y HA -0.193 4.357 4.550 -0.000 0.000 0.278 114 Y C -0.321 175.772 175.900 0.322 0.000 1.175 114 Y CA 2.284 60.559 58.100 0.292 0.000 1.134 114 Y CB -1.640 36.892 38.460 0.122 0.000 0.965 114 Y HN 0.311 nan 8.280 nan 0.000 0.498 115 P HA -0.151 nan 4.420 nan 0.000 0.221 115 P C 1.667 178.940 177.300 -0.045 0.000 1.145 115 P CA 1.569 64.629 63.100 -0.066 0.000 0.795 115 P CB -0.166 31.548 31.700 0.023 0.000 0.775 116 L N -1.755 119.500 121.223 0.055 0.000 2.131 116 L HA 0.062 4.402 4.340 -0.000 0.000 0.206 116 L C 1.524 178.352 176.870 -0.070 0.000 1.087 116 L CA 0.372 55.235 54.840 0.038 0.000 0.767 116 L CB -1.584 40.542 42.059 0.112 0.000 0.917 116 L HN 0.012 nan 8.230 nan 0.000 0.441 117 G N 1.173 109.864 108.800 -0.181 0.000 2.238 117 G HA2 0.066 4.026 3.960 -0.000 0.000 0.234 117 G HA3 0.066 4.026 3.960 -0.000 0.000 0.234 117 G C 0.036 174.620 174.900 -0.526 0.000 1.181 117 G CA -0.199 44.279 45.100 -1.038 0.000 0.871 117 G HN 0.036 nan 8.290 nan 0.000 0.490 118 L N 1.113 122.116 121.223 -0.365 0.000 2.479 118 L HA 0.336 4.676 4.340 -0.000 0.000 0.248 118 L C 0.956 177.793 176.870 -0.054 0.000 1.205 118 L CA -0.168 54.602 54.840 -0.116 0.000 0.817 118 L CB 0.605 42.671 42.059 0.013 0.000 1.162 118 L HN 0.557 nan 8.230 nan 0.000 0.486 119 E N 0.016 120.198 120.200 -0.030 0.000 2.221 119 E HA 0.167 4.517 4.350 -0.000 0.000 0.268 119 E C 0.774 177.294 176.600 -0.134 0.000 0.933 119 E CA -0.516 55.884 56.400 0.000 0.000 0.809 119 E CB 2.332 32.036 29.700 0.008 0.000 1.190 119 E HN 0.523 nan 8.360 nan 0.000 0.406 120 I N 1.955 122.378 120.570 -0.244 0.000 2.113 120 I HA -0.383 3.787 4.170 -0.000 0.000 0.242 120 I C 1.933 177.885 176.117 -0.275 0.000 1.057 120 I CA 2.342 63.325 61.300 -0.527 0.000 1.314 120 I CB -0.017 37.753 38.000 -0.382 0.000 1.022 120 I HN 0.662 nan 8.210 nan 0.000 0.408 121 A N 0.593 123.339 122.820 -0.124 0.000 1.877 121 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 121 A C 2.071 179.631 177.584 -0.040 0.000 1.186 121 A CA 1.964 53.967 52.037 -0.058 0.000 0.620 121 A CB -0.881 18.101 19.000 -0.030 0.000 0.822 121 A HN 0.714 nan 8.150 nan 0.000 0.443 122 E N -0.057 120.116 120.200 -0.045 0.000 2.267 122 E HA -0.121 4.228 4.350 -0.000 0.000 0.197 122 E C 1.798 178.393 176.600 -0.009 0.000 0.998 122 E CA 1.198 57.589 56.400 -0.015 0.000 0.830 122 E CB -0.386 29.305 29.700 -0.016 0.000 0.751 122 E HN 0.470 nan 8.360 nan 0.000 0.491 123 V N 1.449 121.315 119.914 -0.081 0.000 2.379 123 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 123 V C 2.393 178.491 176.094 0.006 0.000 1.044 123 V CA 1.701 63.941 62.300 -0.101 0.000 1.036 123 V CB -0.601 30.967 31.823 -0.424 0.000 0.664 123 V HN 0.319 nan 8.190 nan 0.000 0.453 124 A N 0.716 123.565 122.820 0.048 0.000 1.969 124 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 124 A C 2.330 179.981 177.584 0.112 0.000 1.169 124 A CA 1.680 53.779 52.037 0.103 0.000 0.635 124 A CB -0.997 18.014 19.000 0.019 0.000 0.810 124 A HN 0.534 nan 8.150 nan 0.000 0.445 125 G N -0.491 108.372 108.800 0.106 0.000 2.484 125 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 125 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 125 G C 1.546 176.556 174.900 0.184 0.000 1.130 125 G CA 0.834 46.032 45.100 0.163 0.000 0.784 125 G HN 0.558 nan 8.290 nan 0.000 0.543 126 K N -0.364 120.117 120.400 0.135 0.000 2.074 126 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 126 K C 2.032 178.683 176.600 0.085 0.000 1.048 126 K CA 1.187 57.541 56.287 0.111 0.000 0.926 126 K CB -0.362 32.209 32.500 0.118 0.000 0.713 126 K HN 0.319 nan 8.250 nan 0.000 0.444 127 F N 0.703 120.588 119.950 -0.107 0.000 2.225 127 F HA -0.180 4.347 4.527 -0.000 0.000 0.302 127 F C 0.489 176.006 175.800 -0.472 0.000 1.068 127 F CA 1.231 59.028 58.000 -0.339 0.000 1.327 127 F CB 0.044 38.715 39.000 -0.549 0.000 1.043 127 F HN -0.165 nan 8.300 nan 0.000 0.506 128 F N 0.000 119.959 119.950 0.016 0.000 2.286 128 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 128 F CA 0.000 57.967 58.000 -0.056 0.000 1.383 128 F CB 0.000 39.014 39.000 0.023 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574