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 1psq_1_B DATA FIRST_RESID 2 DATA SEQUENCE VTFLGNPVSF TGKQLQVGDK ALDFSLTTTD LSKKSLADFD GKKKVLSVVP DATA SEQUENCE SIDTGICSTQ TRRFNEELAG LDNTVVLTVS XDLPFAQKRW CGAEGLDNAI DATA SEQUENCE XLSDYFDHSF GRDYALLINE WHLLARAVFV LDTDNTIRYV EYVDNINSEP DATA SEQUENCE NFEAAIAAAK AL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.194 176.094 0.167 0.000 1.182 2 V CA 0.000 62.413 62.300 0.188 0.000 1.235 2 V CB 0.000 32.028 31.823 0.342 0.000 1.184 3 T N 0.569 115.220 114.554 0.163 0.000 2.908 3 T HA 0.910 5.264 4.350 0.006 0.000 0.290 3 T C -1.245 173.600 174.700 0.241 0.000 1.034 3 T CA -0.739 61.458 62.100 0.161 0.000 1.010 3 T CB 2.471 71.398 68.868 0.098 0.000 1.068 3 T HN 1.060 nan 8.240 nan 0.000 0.481 4 F N 3.388 123.357 119.950 0.031 0.000 2.689 4 F HA 0.519 5.051 4.527 0.008 0.000 0.332 4 F C -0.221 175.541 175.800 -0.065 0.000 1.209 4 F CA -1.690 56.289 58.000 -0.033 0.000 1.028 4 F CB 0.751 39.716 39.000 -0.057 0.000 1.291 4 F HN 0.799 nan 8.300 nan 0.000 0.500 5 L N 6.593 127.383 121.223 -0.722 0.000 3.730 5 L HA -0.235 4.108 4.340 0.006 0.000 0.410 5 L C 1.123 177.854 176.870 -0.231 0.000 1.234 5 L CA 0.837 55.319 54.840 -0.597 0.000 0.911 5 L CB -1.681 39.906 42.059 -0.787 0.000 1.942 5 L HN 1.294 nan 8.230 nan 0.000 0.860 6 G N -1.527 107.192 108.800 -0.136 0.000 2.328 6 G HA2 -0.308 3.655 3.960 0.006 0.000 0.256 6 G HA3 -0.308 3.655 3.960 0.006 0.000 0.256 6 G C 0.326 175.227 174.900 0.001 0.000 1.014 6 G CA 0.624 45.694 45.100 -0.050 0.000 0.620 6 G HN 0.475 nan 8.290 nan 0.000 0.530 7 N N 1.698 120.416 118.700 0.030 0.000 2.417 7 N HA 0.498 5.241 4.740 0.006 0.000 0.300 7 N C -2.636 172.939 175.510 0.108 0.000 1.102 7 N CA -1.233 51.861 53.050 0.072 0.000 0.886 7 N CB 2.164 40.707 38.487 0.094 0.000 1.203 7 N HN 0.152 nan 8.380 nan 0.000 0.496 8 P HA 0.067 nan 4.420 nan 0.000 0.267 8 P C -0.567 176.790 177.300 0.094 0.000 1.200 8 P CA 0.018 63.170 63.100 0.087 0.000 0.772 8 P CB 0.990 32.725 31.700 0.059 0.000 0.855 9 V N 1.632 121.590 119.914 0.074 0.000 3.007 9 V HA 0.472 4.595 4.120 0.006 0.000 0.311 9 V C 0.189 176.207 176.094 -0.126 0.000 1.120 9 V CA -0.381 61.912 62.300 -0.011 0.000 0.980 9 V CB 2.393 34.221 31.823 0.009 0.000 1.033 9 V HN 0.840 nan 8.190 nan 0.000 0.429 10 S N 1.679 117.220 115.700 -0.265 0.000 2.709 10 S HA 0.931 5.404 4.470 0.006 0.000 0.302 10 S C -1.184 173.071 174.600 -0.575 0.000 1.127 10 S CA -0.649 57.410 58.200 -0.235 0.000 0.905 10 S CB 2.142 65.309 63.200 -0.056 0.000 1.151 10 S HN 0.351 nan 8.310 nan 0.000 0.510 11 F N -0.535 119.429 119.950 0.023 0.000 2.675 11 F HA 0.670 5.195 4.527 -0.004 0.000 0.324 11 F C 0.048 175.854 175.800 0.011 0.000 1.106 11 F CA -0.799 57.214 58.000 0.021 0.000 0.970 11 F CB 1.832 40.836 39.000 0.006 0.000 1.385 11 F HN 0.510 nan 8.300 nan 0.000 0.489 12 T N 0.997 115.679 114.554 0.213 0.000 2.786 12 T HA 0.650 5.004 4.350 0.006 0.000 0.283 12 T C -0.035 174.716 174.700 0.084 0.000 0.992 12 T CA -0.170 61.997 62.100 0.112 0.000 0.954 12 T CB 1.025 69.940 68.868 0.079 0.000 0.934 12 T HN 1.159 nan 8.240 nan 0.000 0.440 13 G N 3.080 111.910 108.800 0.049 0.000 2.582 13 G HA2 -0.093 3.870 3.960 0.006 0.000 0.222 13 G HA3 -0.093 3.870 3.960 0.006 0.000 0.222 13 G C -1.302 173.592 174.900 -0.010 0.000 1.311 13 G CA -0.994 44.114 45.100 0.013 0.000 0.915 13 G HN 0.724 nan 8.290 nan 0.000 0.528 14 K N 0.569 120.944 120.400 -0.041 0.000 2.182 14 K HA 0.451 4.775 4.320 0.006 0.000 0.262 14 K C 0.258 176.794 176.600 -0.107 0.000 0.957 14 K CA -0.515 55.727 56.287 -0.075 0.000 0.842 14 K CB 1.736 34.197 32.500 -0.065 0.000 1.099 14 K HN 0.579 nan 8.250 nan 0.000 0.438 15 Q N 1.977 121.674 119.800 -0.171 0.000 2.299 15 Q HA 0.249 4.592 4.340 0.006 0.000 0.246 15 Q C -0.205 175.757 176.000 -0.064 0.000 0.935 15 Q CA -0.467 55.234 55.803 -0.171 0.000 0.887 15 Q CB 0.861 29.297 28.738 -0.503 0.000 1.223 15 Q HN 0.343 nan 8.270 nan 0.000 0.439 16 L N 2.240 123.503 121.223 0.067 0.000 2.461 16 L HA 0.044 4.387 4.340 0.006 0.000 0.272 16 L C 0.361 177.333 176.870 0.170 0.000 1.197 16 L CA 0.149 55.036 54.840 0.078 0.000 0.836 16 L CB 0.056 42.144 42.059 0.049 0.000 1.105 16 L HN 0.627 nan 8.230 nan 0.000 0.477 17 Q N 0.916 120.767 119.800 0.084 0.000 2.399 17 Q HA 0.554 4.897 4.340 0.006 0.000 0.276 17 Q C -0.909 175.124 176.000 0.055 0.000 1.098 17 Q CA -1.128 54.718 55.803 0.072 0.000 0.827 17 Q CB 1.941 30.691 28.738 0.020 0.000 1.386 17 Q HN 0.266 nan 8.270 nan 0.000 0.443 18 V N 1.696 121.628 119.914 0.031 0.000 2.790 18 V HA 0.085 4.209 4.120 0.006 0.000 0.304 18 V C 1.450 177.562 176.094 0.030 0.000 1.142 18 V CA 2.260 64.577 62.300 0.029 0.000 1.282 18 V CB -0.010 31.818 31.823 0.008 0.000 0.877 18 V HN 1.144 nan 8.190 nan 0.000 0.504 19 G N 3.464 112.286 108.800 0.037 0.000 2.279 19 G HA2 -0.185 3.779 3.960 0.006 0.000 0.223 19 G HA3 -0.185 3.779 3.960 0.006 0.000 0.223 19 G C -0.021 174.889 174.900 0.017 0.000 1.015 19 G CA 0.089 45.204 45.100 0.025 0.000 0.621 19 G HN 0.679 nan 8.290 nan 0.000 0.506 20 D N 0.922 121.333 120.400 0.018 0.000 2.358 20 D HA 0.569 5.212 4.640 0.006 0.000 0.244 20 D C 0.530 176.828 176.300 -0.003 0.000 1.163 20 D CA 0.055 54.054 54.000 -0.002 0.000 0.945 20 D CB 0.828 41.620 40.800 -0.012 0.000 1.152 20 D HN 0.142 nan 8.370 nan 0.000 0.451 21 K N 0.105 120.487 120.400 -0.029 0.000 2.201 21 K HA 0.542 4.866 4.320 0.006 0.000 0.278 21 K C -0.678 175.880 176.600 -0.069 0.000 1.027 21 K CA -0.541 55.728 56.287 -0.031 0.000 0.909 21 K CB 1.194 33.672 32.500 -0.036 0.000 1.062 21 K HN 0.416 nan 8.250 nan 0.000 0.465 22 A N 4.692 127.489 122.820 -0.038 0.000 2.488 22 A HA 0.212 4.536 4.320 0.006 0.000 0.249 22 A C -0.227 177.312 177.584 -0.076 0.000 1.083 22 A CA -0.225 51.778 52.037 -0.058 0.000 0.768 22 A CB -0.356 18.690 19.000 0.076 0.000 1.017 22 A HN 0.727 nan 8.150 nan 0.000 0.496 23 L N 2.149 123.227 121.223 -0.241 0.000 2.439 23 L HA 0.137 4.480 4.340 0.006 0.000 0.269 23 L C 0.913 177.851 176.870 0.114 0.000 1.179 23 L CA -0.574 54.184 54.840 -0.137 0.000 0.828 23 L CB 0.222 42.089 42.059 -0.321 0.000 1.106 23 L HN 0.705 nan 8.230 nan 0.000 0.467 24 D N 0.879 121.285 120.400 0.010 0.000 2.372 24 D HA 0.408 5.051 4.640 0.006 0.000 0.243 24 D C -0.675 175.662 176.300 0.063 0.000 1.297 24 D CA 0.288 54.212 54.000 -0.128 0.000 0.958 24 D CB 0.898 41.612 40.800 -0.143 0.000 1.114 24 D HN 0.259 nan 8.370 nan 0.000 0.496 25 F N -2.677 117.367 119.950 0.156 0.000 2.799 25 F HA 0.356 4.884 4.527 0.001 0.000 0.316 25 F C -1.296 174.559 175.800 0.093 0.000 1.155 25 F CA -1.294 56.808 58.000 0.170 0.000 0.916 25 F CB 0.643 39.825 39.000 0.304 0.000 1.294 25 F HN 0.109 nan 8.300 nan 0.000 0.447 26 S N 1.782 117.707 115.700 0.375 0.000 2.539 26 S HA 0.765 5.238 4.470 0.006 0.000 0.235 26 S C -1.314 173.382 174.600 0.160 0.000 1.326 26 S CA -0.550 57.774 58.200 0.206 0.000 1.183 26 S CB 0.245 63.468 63.200 0.037 0.000 1.073 26 S HN 0.794 nan 8.310 nan 0.000 0.480 27 L N 2.011 123.356 121.223 0.203 0.000 2.334 27 L HA 0.598 4.941 4.340 0.006 0.000 0.272 27 L C 0.224 177.110 176.870 0.026 0.000 1.020 27 L CA -0.806 54.056 54.840 0.037 0.000 0.812 27 L CB 1.809 43.798 42.059 -0.117 0.000 1.264 27 L HN 0.457 nan 8.230 nan 0.000 0.439 28 T N 0.374 114.937 114.554 0.015 0.000 2.771 28 T HA 0.199 4.552 4.350 0.006 0.000 0.291 28 T C 0.198 174.917 174.700 0.033 0.000 0.954 28 T CA -0.170 61.956 62.100 0.043 0.000 1.045 28 T CB 1.298 70.257 68.868 0.151 0.000 0.917 28 T HN 0.607 nan 8.240 nan 0.000 0.484 29 T N 1.280 115.849 114.554 0.026 0.000 2.810 29 T HA 0.203 4.557 4.350 0.006 0.000 0.277 29 T C 1.963 176.658 174.700 -0.010 0.000 0.973 29 T CA -0.069 62.044 62.100 0.020 0.000 0.949 29 T CB 0.421 69.321 68.868 0.053 0.000 1.075 29 T HN 0.755 nan 8.240 nan 0.000 0.537 30 T N -0.543 114.010 114.554 -0.001 0.000 2.977 30 T HA -0.112 4.241 4.350 0.006 0.000 0.271 30 T C 0.988 175.686 174.700 -0.003 0.000 1.105 30 T CA 1.613 63.705 62.100 -0.013 0.000 1.116 30 T CB -0.544 68.341 68.868 0.028 0.000 0.878 30 T HN 0.776 nan 8.240 nan 0.000 0.509 31 D N 0.732 121.140 120.400 0.014 0.000 2.340 31 D HA 0.227 4.870 4.640 0.006 0.000 0.217 31 D C 1.138 177.453 176.300 0.025 0.000 1.081 31 D CA -0.358 53.659 54.000 0.029 0.000 0.842 31 D CB -0.459 40.361 40.800 0.033 0.000 0.934 31 D HN 0.444 nan 8.370 nan 0.000 0.511 32 L N -0.857 120.366 121.223 -0.001 0.000 5.044 32 L HA -0.260 4.083 4.340 0.006 0.000 0.412 32 L C 0.499 177.382 176.870 0.021 0.000 0.971 32 L CA 0.585 55.429 54.840 0.007 0.000 1.411 32 L CB -2.437 39.648 42.059 0.044 0.000 1.884 32 L HN 0.365 nan 8.230 nan 0.000 0.631 33 S N -0.269 115.439 115.700 0.014 0.000 2.661 33 S HA 0.605 5.078 4.470 0.006 0.000 0.265 33 S C -0.034 174.565 174.600 -0.001 0.000 1.225 33 S CA -0.620 57.582 58.200 0.004 0.000 0.986 33 S CB 2.161 65.362 63.200 0.001 0.000 1.008 33 S HN 0.237 nan 8.310 nan 0.000 0.565 34 K N 0.549 120.938 120.400 -0.018 0.000 2.221 34 K HA 0.500 4.824 4.320 0.006 0.000 0.258 34 K C -0.789 175.814 176.600 0.006 0.000 0.944 34 K CA -0.817 55.461 56.287 -0.015 0.000 0.823 34 K CB 1.197 33.660 32.500 -0.061 0.000 1.113 34 K HN 0.404 nan 8.250 nan 0.000 0.431 35 K N 1.106 121.550 120.400 0.073 0.000 2.267 35 K HA 0.461 4.784 4.320 0.006 0.000 0.246 35 K C -0.441 176.283 176.600 0.206 0.000 0.954 35 K CA -0.619 55.728 56.287 0.100 0.000 0.824 35 K CB 2.015 34.648 32.500 0.221 0.000 1.167 35 K HN 0.839 nan 8.250 nan 0.000 0.431 36 S N 0.250 115.980 115.700 0.049 0.000 2.732 36 S HA 0.346 4.820 4.470 0.006 0.000 0.293 36 S C 0.715 175.165 174.600 -0.250 0.000 1.159 36 S CA -0.727 57.373 58.200 -0.166 0.000 0.847 36 S CB 0.769 63.854 63.200 -0.191 0.000 1.169 36 S HN 0.272 nan 8.310 nan 0.000 0.501 37 L N 1.407 122.284 121.223 -0.577 0.000 2.042 37 L HA 0.065 4.409 4.340 0.006 0.000 0.210 37 L C 2.911 179.738 176.870 -0.072 0.000 1.076 37 L CA 2.539 57.227 54.840 -0.253 0.000 0.749 37 L CB -1.711 40.169 42.059 -0.298 0.000 0.893 37 L HN 0.982 nan 8.230 nan 0.000 0.432 38 A N -1.121 121.612 122.820 -0.144 0.000 1.986 38 A HA -0.249 4.074 4.320 0.006 0.000 0.220 38 A C 1.898 179.380 177.584 -0.170 0.000 1.171 38 A CA 1.961 53.926 52.037 -0.120 0.000 0.640 38 A CB -0.694 18.235 19.000 -0.119 0.000 0.811 38 A HN 0.529 nan 8.150 nan 0.000 0.451 39 D N -1.540 118.673 120.400 -0.312 0.000 2.371 39 D HA -0.002 4.641 4.640 0.006 0.000 0.221 39 D C -0.115 175.695 176.300 -0.816 0.000 0.986 39 D CA 0.794 54.440 54.000 -0.589 0.000 0.899 39 D CB -0.089 40.230 40.800 -0.803 0.000 0.902 39 D HN 0.599 nan 8.370 nan 0.000 0.530 40 F N 0.244 120.195 119.950 0.002 0.000 2.835 40 F HA 0.177 4.706 4.527 0.004 0.000 0.342 40 F C 0.328 176.132 175.800 0.006 0.000 1.202 40 F CA -1.128 56.882 58.000 0.016 0.000 1.240 40 F CB 0.353 39.378 39.000 0.043 0.000 1.005 40 F HN -0.356 nan 8.300 nan 0.000 0.507 41 D N 0.669 121.106 120.400 0.062 0.000 2.488 41 D HA 0.340 4.983 4.640 0.006 0.000 0.238 41 D C 1.297 177.626 176.300 0.049 0.000 1.138 41 D CA 1.895 55.919 54.000 0.039 0.000 0.873 41 D CB 0.818 41.613 40.800 -0.009 0.000 1.183 41 D HN 0.545 nan 8.370 nan 0.000 0.458 42 G N 2.505 111.332 108.800 0.045 0.000 2.160 42 G HA2 -0.270 3.693 3.960 0.006 0.000 0.251 42 G HA3 -0.270 3.693 3.960 0.006 0.000 0.251 42 G C -0.025 174.906 174.900 0.051 0.000 1.008 42 G CA 0.521 45.645 45.100 0.039 0.000 0.724 42 G HN 0.570 nan 8.290 nan 0.000 0.514 43 K N -0.963 119.480 120.400 0.072 0.000 2.444 43 K HA 0.619 4.942 4.320 0.006 0.000 0.252 43 K C -0.417 176.220 176.600 0.062 0.000 0.993 43 K CA -1.211 55.120 56.287 0.072 0.000 0.847 43 K CB 1.506 34.068 32.500 0.103 0.000 1.340 43 K HN -0.003 nan 8.250 nan 0.000 0.446 44 K N 1.541 121.967 120.400 0.043 0.000 2.185 44 K HA 0.270 4.593 4.320 0.006 0.000 0.271 44 K C -0.847 175.762 176.600 0.015 0.000 1.013 44 K CA -0.112 56.194 56.287 0.030 0.000 0.943 44 K CB 0.716 33.228 32.500 0.020 0.000 0.998 44 K HN 0.335 nan 8.250 nan 0.000 0.468 45 K N 0.524 120.928 120.400 0.006 0.000 2.427 45 K HA 0.471 4.795 4.320 0.006 0.000 0.252 45 K C -1.287 175.287 176.600 -0.042 0.000 0.931 45 K CA -0.917 55.348 56.287 -0.037 0.000 0.793 45 K CB 2.243 34.723 32.500 -0.034 0.000 1.211 45 K HN 0.088 nan 8.250 nan 0.000 0.426 46 V N 3.950 123.804 119.914 -0.100 0.000 2.257 46 V HA 0.206 4.330 4.120 0.006 0.000 0.269 46 V C -0.346 175.654 176.094 -0.157 0.000 1.040 46 V CA -0.683 61.528 62.300 -0.148 0.000 0.813 46 V CB 0.558 32.224 31.823 -0.261 0.000 1.065 46 V HN 0.648 nan 8.190 nan 0.000 0.457 47 L N 5.137 126.336 121.223 -0.040 0.000 2.407 47 L HA 0.282 4.625 4.340 0.006 0.000 0.282 47 L C 0.548 177.440 176.870 0.036 0.000 1.110 47 L CA 0.262 55.093 54.840 -0.015 0.000 0.863 47 L CB 0.934 43.022 42.059 0.049 0.000 1.207 47 L HN 0.767 nan 8.230 nan 0.000 0.454 48 S N 3.202 118.859 115.700 -0.071 0.000 2.498 48 S HA 0.597 5.071 4.470 0.006 0.000 0.324 48 S C -0.489 174.097 174.600 -0.023 0.000 1.071 48 S CA -0.895 57.300 58.200 -0.009 0.000 1.113 48 S CB 1.441 64.678 63.200 0.062 0.000 0.976 48 S HN 0.184 nan 8.310 nan 0.000 0.462 49 V N 3.813 123.745 119.914 0.030 0.000 2.427 49 V HA 0.734 4.858 4.120 0.006 0.000 0.286 49 V C 0.299 176.388 176.094 -0.008 0.000 1.034 49 V CA -0.683 61.611 62.300 -0.011 0.000 0.893 49 V CB 0.942 32.836 31.823 0.119 0.000 0.982 49 V HN 0.945 nan 8.190 nan 0.000 0.452 50 V N 2.364 122.244 119.914 -0.057 0.000 3.040 50 V HA 0.603 4.726 4.120 0.006 0.000 0.312 50 V C -2.483 173.569 176.094 -0.070 0.000 1.115 50 V CA -2.054 60.215 62.300 -0.053 0.000 0.998 50 V CB 1.990 33.766 31.823 -0.079 0.000 1.042 50 V HN 0.491 nan 8.190 nan 0.000 0.433 51 P HA 0.021 nan 4.420 nan 0.000 0.215 51 P C 0.368 177.622 177.300 -0.078 0.000 1.157 51 P CA 1.815 64.858 63.100 -0.095 0.000 0.863 51 P CB 0.194 31.846 31.700 -0.080 0.000 0.787 52 S N -2.059 113.596 115.700 -0.076 0.000 2.581 52 S HA 0.160 4.633 4.470 0.006 0.000 0.306 52 S C 0.406 174.920 174.600 -0.145 0.000 1.080 52 S CA -0.671 57.474 58.200 -0.092 0.000 0.925 52 S CB -0.369 62.805 63.200 -0.042 0.000 1.128 52 S HN -0.038 nan 8.310 nan 0.000 0.451 53 I N 1.348 121.766 120.570 -0.253 0.000 2.850 53 I HA 0.170 4.344 4.170 0.006 0.000 0.266 53 I C 1.082 177.026 176.117 -0.287 0.000 1.257 53 I CA 1.075 62.098 61.300 -0.461 0.000 1.465 53 I CB -0.312 37.150 38.000 -0.898 0.000 1.091 53 I HN 0.486 nan 8.210 nan 0.000 0.467 54 D N 1.687 122.021 120.400 -0.110 0.000 2.352 54 D HA 0.089 4.733 4.640 0.006 0.000 0.236 54 D C 0.651 176.960 176.300 0.015 0.000 1.148 54 D CA 0.629 54.631 54.000 0.004 0.000 0.844 54 D CB 0.054 40.872 40.800 0.031 0.000 0.933 54 D HN 0.596 nan 8.370 nan 0.000 0.507 55 T N -4.951 109.596 114.554 -0.011 0.000 2.906 55 T HA 0.501 4.854 4.350 0.006 0.000 0.295 55 T C 1.457 176.171 174.700 0.024 0.000 1.061 55 T CA -0.481 61.625 62.100 0.010 0.000 1.000 55 T CB 2.089 70.961 68.868 0.006 0.000 1.103 55 T HN -0.089 nan 8.240 nan 0.000 0.486 56 G N 1.670 110.491 108.800 0.035 0.000 2.672 56 G HA2 -0.186 3.777 3.960 0.006 0.000 0.218 56 G HA3 -0.186 3.777 3.960 0.006 0.000 0.218 56 G C 1.359 176.291 174.900 0.053 0.000 1.238 56 G CA 1.367 46.496 45.100 0.049 0.000 0.791 56 G HN 0.849 nan 8.290 nan 0.000 0.606 57 I N 0.353 120.949 120.570 0.044 0.000 2.163 57 I HA -0.258 3.916 4.170 0.006 0.000 0.243 57 I C 3.010 179.159 176.117 0.053 0.000 1.085 57 I CA 1.159 62.493 61.300 0.057 0.000 1.347 57 I CB -0.599 37.430 38.000 0.049 0.000 1.044 57 I HN 0.243 nan 8.210 nan 0.000 0.408 58 C N -0.149 119.157 119.300 0.011 0.000 2.413 58 C HA -0.189 4.274 4.460 0.006 0.000 0.276 58 C C 3.336 178.273 174.990 -0.088 0.000 1.248 58 C CA 1.492 60.483 59.018 -0.045 0.000 1.742 58 C CB -1.085 26.596 27.740 -0.098 0.000 2.017 58 C HN 0.582 nan 8.230 nan 0.000 0.481 59 S N 0.222 115.895 115.700 -0.045 0.000 2.348 59 S HA -0.185 4.288 4.470 0.006 0.000 0.221 59 S C 1.907 176.635 174.600 0.214 0.000 1.033 59 S CA 2.401 60.655 58.200 0.090 0.000 1.010 59 S CB -0.552 62.839 63.200 0.317 0.000 0.891 59 S HN 0.682 nan 8.310 nan 0.000 0.442 60 T N 1.904 116.541 114.554 0.139 0.000 2.684 60 T HA -0.192 4.161 4.350 0.006 0.000 0.267 60 T C 1.949 176.674 174.700 0.042 0.000 1.036 60 T CA 1.847 63.995 62.100 0.080 0.000 1.148 60 T CB -0.513 68.386 68.868 0.052 0.000 0.863 60 T HN 0.603 nan 8.240 nan 0.000 0.436 61 Q N 0.331 120.206 119.800 0.125 0.000 2.061 61 Q HA -0.154 4.189 4.340 0.006 0.000 0.204 61 Q C 2.193 178.277 176.000 0.140 0.000 0.984 61 Q CA 1.842 57.762 55.803 0.194 0.000 0.846 61 Q CB -0.276 28.582 28.738 0.199 0.000 0.902 61 Q HN 0.466 nan 8.270 nan 0.000 0.421 62 T N 0.455 115.080 114.554 0.118 0.000 2.867 62 T HA -0.123 4.230 4.350 0.006 0.000 0.268 62 T C 1.693 176.555 174.700 0.270 0.000 1.057 62 T CA 1.291 63.477 62.100 0.143 0.000 1.136 62 T CB -0.191 68.582 68.868 -0.158 0.000 0.874 62 T HN 0.307 nan 8.240 nan 0.000 0.466 63 R N 0.605 121.278 120.500 0.288 0.000 2.073 63 R HA 0.033 4.377 4.340 0.006 0.000 0.229 63 R C 2.590 178.919 176.300 0.048 0.000 1.120 63 R CA 0.999 57.232 56.100 0.221 0.000 0.967 63 R CB -0.041 30.367 30.300 0.181 0.000 0.862 63 R HN 0.113 nan 8.270 nan 0.000 0.436 64 R N -0.023 120.417 120.500 -0.100 0.000 2.075 64 R HA -0.124 4.219 4.340 0.006 0.000 0.230 64 R C 1.989 178.230 176.300 -0.097 0.000 1.140 64 R CA 2.057 57.981 56.100 -0.293 0.000 0.928 64 R CB -0.764 29.014 30.300 -0.870 0.000 0.834 64 R HN 0.146 nan 8.270 nan 0.000 0.429 65 F N 1.275 121.249 119.950 0.039 0.000 2.120 65 F HA -0.209 4.322 4.527 0.006 0.000 0.300 65 F C 2.239 178.064 175.800 0.042 0.000 1.095 65 F CA 1.375 59.419 58.000 0.073 0.000 1.249 65 F CB -0.832 38.236 39.000 0.113 0.000 0.995 65 F HN 0.181 nan 8.300 nan 0.000 0.480 66 N N 0.245 119.093 118.700 0.246 0.000 2.120 66 N HA -0.168 4.575 4.740 0.006 0.000 0.188 66 N C 1.839 177.406 175.510 0.096 0.000 1.024 66 N CA 1.506 54.647 53.050 0.151 0.000 0.852 66 N CB -0.280 38.297 38.487 0.151 0.000 1.003 66 N HN 0.447 nan 8.380 nan 0.000 0.424 67 E N 0.810 121.050 120.200 0.066 0.000 2.016 67 E HA -0.105 4.248 4.350 0.006 0.000 0.190 67 E C 1.853 178.470 176.600 0.029 0.000 0.985 67 E CA 0.672 57.088 56.400 0.027 0.000 0.802 67 E CB 0.022 29.716 29.700 -0.010 0.000 0.762 67 E HN 0.317 nan 8.360 nan 0.000 0.448 68 E N 0.889 121.107 120.200 0.031 0.000 2.033 68 E HA -0.190 4.164 4.350 0.006 0.000 0.199 68 E C 1.986 178.626 176.600 0.066 0.000 1.011 68 E CA 1.029 57.453 56.400 0.041 0.000 0.815 68 E CB -0.273 29.459 29.700 0.053 0.000 0.755 68 E HN 0.297 nan 8.360 nan 0.000 0.451 69 L N 1.160 122.446 121.223 0.106 0.000 2.682 69 L HA 0.159 4.502 4.340 0.006 0.000 0.240 69 L C 0.761 177.664 176.870 0.055 0.000 1.178 69 L CA -0.542 54.346 54.840 0.080 0.000 0.970 69 L CB -0.322 41.791 42.059 0.089 0.000 1.179 69 L HN -0.093 nan 8.230 nan 0.000 0.435 70 A N -0.245 122.605 122.820 0.049 0.000 2.388 70 A HA 0.528 4.852 4.320 0.006 0.000 0.257 70 A C 1.387 178.987 177.584 0.028 0.000 1.095 70 A CA 0.546 52.606 52.037 0.037 0.000 0.791 70 A CB 0.470 19.489 19.000 0.032 0.000 1.029 70 A HN 0.514 nan 8.150 nan 0.000 0.489 71 G N 0.835 109.650 108.800 0.026 0.000 2.363 71 G HA2 -0.227 3.737 3.960 0.006 0.000 0.238 71 G HA3 -0.227 3.737 3.960 0.006 0.000 0.238 71 G C 0.448 175.360 174.900 0.021 0.000 1.062 71 G CA 0.212 45.325 45.100 0.021 0.000 0.629 71 G HN 0.947 nan 8.290 nan 0.000 0.514 72 L N 2.245 123.482 121.223 0.022 0.000 2.771 72 L HA 0.023 4.366 4.340 0.006 0.000 0.278 72 L C 0.807 177.690 176.870 0.020 0.000 1.175 72 L CA 0.246 55.097 54.840 0.019 0.000 0.973 72 L CB 0.100 42.170 42.059 0.019 0.000 1.286 72 L HN 0.405 nan 8.230 nan 0.000 0.481 73 D N 5.944 126.355 120.400 0.019 0.000 2.488 73 D HA -0.151 4.492 4.640 0.006 0.000 0.238 73 D C 0.926 177.240 176.300 0.023 0.000 1.138 73 D CA 0.503 54.515 54.000 0.020 0.000 0.873 73 D CB 0.373 41.183 40.800 0.017 0.000 1.183 73 D HN 0.699 nan 8.370 nan 0.000 0.458 74 N N 2.240 120.957 118.700 0.029 0.000 2.727 74 N HA -0.197 4.546 4.740 0.006 0.000 0.249 74 N C -1.222 174.308 175.510 0.034 0.000 1.048 74 N CA 0.624 53.694 53.050 0.034 0.000 0.714 74 N CB -0.538 37.967 38.487 0.030 0.000 0.959 74 N HN 0.358 nan 8.380 nan 0.000 0.544 75 T N 0.116 114.688 114.554 0.030 0.000 2.991 75 T HA 0.476 4.829 4.350 0.006 0.000 0.303 75 T C -0.273 174.433 174.700 0.010 0.000 1.015 75 T CA -0.556 61.554 62.100 0.017 0.000 1.007 75 T CB 2.191 71.064 68.868 0.009 0.000 1.034 75 T HN 0.217 nan 8.240 nan 0.000 0.446 76 V N 0.937 120.842 119.914 -0.014 0.000 2.604 76 V HA 0.849 4.973 4.120 0.006 0.000 0.305 76 V C -0.086 175.943 176.094 -0.108 0.000 1.043 76 V CA -1.038 61.231 62.300 -0.050 0.000 0.888 76 V CB 1.717 33.495 31.823 -0.074 0.000 0.995 76 V HN 0.655 nan 8.190 nan 0.000 0.429 77 V N 6.804 126.663 119.914 -0.091 0.000 2.304 77 V HA 0.494 4.617 4.120 0.006 0.000 0.269 77 V C -0.256 175.751 176.094 -0.146 0.000 1.036 77 V CA -0.278 61.955 62.300 -0.111 0.000 0.840 77 V CB 0.568 32.370 31.823 -0.035 0.000 1.036 77 V HN 0.802 nan 8.190 nan 0.000 0.466 78 L N 6.567 127.652 121.223 -0.230 0.000 2.261 78 L HA 0.446 4.790 4.340 0.006 0.000 0.289 78 L C 0.485 177.209 176.870 -0.244 0.000 1.059 78 L CA -0.106 54.559 54.840 -0.293 0.000 0.816 78 L CB 1.099 42.897 42.059 -0.435 0.000 1.191 78 L HN 0.485 nan 8.230 nan 0.000 0.431 79 T N 3.116 117.552 114.554 -0.196 0.000 2.771 79 T HA 0.440 4.793 4.350 0.006 0.000 0.291 79 T C 0.039 174.568 174.700 -0.285 0.000 0.954 79 T CA -0.317 61.670 62.100 -0.188 0.000 1.045 79 T CB 1.558 70.352 68.868 -0.124 0.000 0.917 79 T HN 0.219 nan 8.240 nan 0.000 0.484 80 V N 3.859 123.563 119.914 -0.349 0.000 2.487 80 V HA 0.780 4.904 4.120 0.006 0.000 0.298 80 V C 0.060 175.955 176.094 -0.332 0.000 1.028 80 V CA -0.663 61.350 62.300 -0.479 0.000 0.860 80 V CB 1.529 32.795 31.823 -0.928 0.000 0.991 80 V HN 1.068 nan 8.190 nan 0.000 0.427 84 L N 1.789 122.975 121.223 -0.062 0.000 2.482 84 L HA 0.099 4.443 4.340 0.006 0.000 0.273 84 L C -1.095 175.622 176.870 -0.255 0.000 1.228 84 L CA -1.055 53.644 54.840 -0.235 0.000 0.827 84 L CB 0.288 42.257 42.059 -0.150 0.000 1.099 84 L HN 0.176 nan 8.230 nan 0.000 0.494 85 P HA -0.172 nan 4.420 nan 0.000 0.216 85 P C 1.246 178.347 177.300 -0.330 0.000 1.150 85 P CA 1.468 64.321 63.100 -0.412 0.000 0.837 85 P CB 0.113 31.469 31.700 -0.574 0.000 0.786 86 F N -0.041 119.888 119.950 -0.034 0.000 2.161 86 F HA -0.130 4.400 4.527 0.006 0.000 0.300 86 F C 2.428 178.240 175.800 0.021 0.000 1.089 86 F CA 1.145 59.141 58.000 -0.006 0.000 1.282 86 F CB -1.858 37.127 39.000 -0.024 0.000 1.010 86 F HN -0.100 nan 8.300 nan 0.000 0.485 87 A N -0.194 122.712 122.820 0.144 0.000 1.873 87 A HA -0.207 4.116 4.320 0.006 0.000 0.215 87 A C 2.202 179.863 177.584 0.128 0.000 1.186 87 A CA 1.557 53.666 52.037 0.120 0.000 0.616 87 A CB -0.836 18.204 19.000 0.067 0.000 0.823 87 A HN 0.448 nan 8.150 nan 0.000 0.442 88 Q N -0.746 119.093 119.800 0.065 0.000 2.084 88 Q HA -0.181 4.163 4.340 0.006 0.000 0.202 88 Q C 2.199 178.309 176.000 0.184 0.000 0.978 88 Q CA 1.746 57.605 55.803 0.092 0.000 0.844 88 Q CB -0.162 28.578 28.738 0.003 0.000 0.898 88 Q HN 0.689 nan 8.270 nan 0.000 0.426 89 K N 0.791 121.265 120.400 0.124 0.000 2.057 89 K HA -0.157 4.167 4.320 0.006 0.000 0.206 89 K C 2.199 178.885 176.600 0.144 0.000 1.050 89 K CA 0.897 57.261 56.287 0.128 0.000 0.935 89 K CB 0.005 32.568 32.500 0.105 0.000 0.715 89 K HN -0.005 nan 8.250 nan 0.000 0.439 90 R N -0.331 120.264 120.500 0.159 0.000 2.083 90 R HA -0.205 4.138 4.340 0.006 0.000 0.237 90 R C 2.099 178.484 176.300 0.142 0.000 1.137 90 R CA 2.033 58.213 56.100 0.134 0.000 0.951 90 R CB -0.534 29.850 30.300 0.139 0.000 0.851 90 R HN 0.415 nan 8.270 nan 0.000 0.434 91 W N 0.949 122.263 121.300 0.024 0.000 2.335 91 W HA -0.261 4.404 4.660 0.008 0.000 0.311 91 W C 2.243 178.769 176.519 0.012 0.000 1.213 91 W CA 1.554 58.908 57.345 0.016 0.000 1.274 91 W CB -0.619 28.849 29.460 0.013 0.000 1.148 91 W HN 0.140 nan 8.180 nan 0.000 0.498 92 C N 0.494 119.894 119.300 0.167 0.000 2.401 92 C HA -0.149 4.314 4.460 0.006 0.000 0.276 92 C C 2.953 177.846 174.990 -0.161 0.000 1.233 92 C CA 1.677 60.678 59.018 -0.028 0.000 1.753 92 C CB -1.727 26.088 27.740 0.124 0.000 2.029 92 C HN 0.618 nan 8.230 nan 0.000 0.478 93 G N -0.234 108.518 108.800 -0.081 0.000 2.408 93 G HA2 0.039 4.003 3.960 0.006 0.000 0.217 93 G HA3 0.039 4.003 3.960 0.006 0.000 0.217 93 G C 1.821 176.638 174.900 -0.139 0.000 1.150 93 G CA 0.897 45.948 45.100 -0.083 0.000 0.776 93 G HN 0.623 nan 8.290 nan 0.000 0.542 94 A N 0.380 123.087 122.820 -0.187 0.000 2.014 94 A HA 0.100 4.423 4.320 0.006 0.000 0.218 94 A C 2.100 179.503 177.584 -0.302 0.000 1.163 94 A CA 1.437 53.350 52.037 -0.206 0.000 0.652 94 A CB -0.074 18.819 19.000 -0.179 0.000 0.808 94 A HN 0.255 nan 8.150 nan 0.000 0.449 95 E N -1.223 118.680 120.200 -0.495 0.000 2.474 95 E HA 0.180 4.534 4.350 0.006 0.000 0.194 95 E C 1.058 177.462 176.600 -0.327 0.000 1.041 95 E CA 0.619 56.702 56.400 -0.529 0.000 0.874 95 E CB -0.028 29.049 29.700 -1.039 0.000 0.914 95 E HN 0.733 nan 8.360 nan 0.000 0.498 96 G N 1.765 110.417 108.800 -0.246 0.000 2.198 96 G HA2 -0.264 3.699 3.960 0.006 0.000 0.257 96 G HA3 -0.264 3.699 3.960 0.006 0.000 0.257 96 G C 0.254 175.078 174.900 -0.128 0.000 1.042 96 G CA 0.277 45.287 45.100 -0.149 0.000 0.791 96 G HN 0.262 nan 8.290 nan 0.000 0.502 97 L N 0.221 121.353 121.223 -0.152 0.000 2.892 97 L HA 0.294 4.637 4.340 0.006 0.000 0.251 97 L C 0.866 177.727 176.870 -0.014 0.000 1.339 97 L CA -0.715 54.082 54.840 -0.071 0.000 0.900 97 L CB 0.518 42.536 42.059 -0.068 0.000 1.246 97 L HN 0.035 nan 8.230 nan 0.000 0.524 98 D N 0.254 120.645 120.400 -0.016 0.000 2.218 98 D HA -0.116 4.527 4.640 0.006 0.000 0.204 98 D C 1.156 177.476 176.300 0.034 0.000 0.976 98 D CA 1.121 55.127 54.000 0.011 0.000 0.853 98 D CB 0.306 41.107 40.800 0.001 0.000 0.939 98 D HN 0.424 nan 8.370 nan 0.000 0.481 99 N N 0.709 119.429 118.700 0.033 0.000 2.412 99 N HA 0.061 4.805 4.740 0.006 0.000 0.184 99 N C 0.522 176.068 175.510 0.061 0.000 1.101 99 N CA -0.014 53.063 53.050 0.044 0.000 0.881 99 N CB 0.343 38.851 38.487 0.036 0.000 0.969 99 N HN 0.034 nan 8.380 nan 0.000 0.459 100 A N 1.183 124.047 122.820 0.074 0.000 2.498 100 A HA 0.263 4.587 4.320 0.006 0.000 0.239 100 A C 0.754 178.391 177.584 0.087 0.000 1.068 100 A CA -0.020 52.075 52.037 0.096 0.000 0.766 100 A CB 0.098 19.191 19.000 0.155 0.000 1.003 100 A HN 0.121 nan 8.150 nan 0.000 0.497 104 S N -0.018 115.638 115.700 -0.074 0.000 2.549 104 S HA 0.449 4.923 4.470 0.006 0.000 0.297 104 S C -0.206 174.408 174.600 0.024 0.000 1.115 104 S CA -0.264 57.940 58.200 0.007 0.000 1.059 104 S CB 1.630 64.926 63.200 0.159 0.000 1.046 104 S HN 0.750 nan 8.310 nan 0.000 0.506 105 D N 1.640 122.062 120.400 0.035 0.000 2.440 105 D HA 0.130 4.773 4.640 0.006 0.000 0.216 105 D C 1.238 177.642 176.300 0.174 0.000 1.150 105 D CA -0.185 53.845 54.000 0.050 0.000 0.832 105 D CB -0.110 40.689 40.800 -0.002 0.000 0.992 105 D HN 0.693 nan 8.370 nan 0.000 0.502 106 Y N -0.750 119.641 120.300 0.151 0.000 2.193 106 Y HA -0.206 4.349 4.550 0.009 0.000 0.285 106 Y C 1.693 177.744 175.900 0.250 0.000 1.166 106 Y CA 1.078 59.312 58.100 0.222 0.000 1.181 106 Y CB -0.860 37.680 38.460 0.133 0.000 0.976 106 Y HN 0.017 nan 8.280 nan 0.000 0.520 107 F N 1.406 120.757 119.950 -0.997 0.000 2.026 107 F HA -0.201 4.328 4.527 0.002 0.000 0.296 107 F C 2.148 177.769 175.800 -0.299 0.000 1.133 107 F CA 2.454 59.990 58.000 -0.773 0.000 1.188 107 F CB -0.287 38.260 39.000 -0.756 0.000 0.968 107 F HN 0.107 nan 8.300 nan 0.000 0.476 108 D N -2.791 117.709 120.400 0.167 0.000 2.422 108 D HA 0.007 4.651 4.640 0.006 0.000 0.218 108 D C 0.323 176.690 176.300 0.111 0.000 1.047 108 D CA 0.652 54.727 54.000 0.126 0.000 0.885 108 D CB 0.244 41.190 40.800 0.243 0.000 1.035 108 D HN 0.314 nan 8.370 nan 0.000 0.502 109 H N -0.953 118.143 119.070 0.044 0.000 3.395 109 H HA -0.179 4.378 4.556 0.001 0.000 0.222 109 H C 1.718 177.086 175.328 0.066 0.000 1.099 109 H CA 0.754 56.822 56.048 0.032 0.000 1.182 109 H CB -2.075 27.661 29.762 -0.044 0.000 1.188 109 H HN 0.166 nan 8.280 nan 0.000 0.317 110 S N -0.909 114.920 115.700 0.216 0.000 2.359 110 S HA -0.231 4.242 4.470 0.006 0.000 0.224 110 S C 1.958 176.683 174.600 0.209 0.000 1.035 110 S CA 1.374 59.683 58.200 0.181 0.000 1.018 110 S CB -0.684 62.619 63.200 0.172 0.000 0.876 110 S HN 0.394 nan 8.310 nan 0.000 0.448 111 F N 3.318 123.319 119.950 0.084 0.000 2.046 111 F HA 0.039 4.574 4.527 0.013 0.000 0.297 111 F C 2.559 178.398 175.800 0.066 0.000 1.123 111 F CA 1.642 59.666 58.000 0.041 0.000 1.199 111 F CB -1.141 37.758 39.000 -0.170 0.000 0.972 111 F HN 0.280 nan 8.300 nan 0.000 0.474 112 G N 0.675 109.621 108.800 0.242 0.000 2.491 112 G HA2 -0.366 3.597 3.960 0.006 0.000 0.218 112 G HA3 -0.366 3.597 3.960 0.006 0.000 0.218 112 G C 1.647 176.594 174.900 0.078 0.000 1.180 112 G CA 1.250 46.435 45.100 0.141 0.000 0.774 112 G HN 0.556 nan 8.290 nan 0.000 0.562 113 R N -0.168 120.379 120.500 0.078 0.000 2.148 113 R HA 0.078 4.422 4.340 0.006 0.000 0.223 113 R C 1.613 177.938 176.300 0.041 0.000 1.088 113 R CA 1.492 57.629 56.100 0.062 0.000 0.985 113 R CB -0.320 30.012 30.300 0.053 0.000 0.880 113 R HN 0.138 nan 8.270 nan 0.000 0.451 114 D N 0.543 120.967 120.400 0.040 0.000 2.149 114 D HA -0.105 4.538 4.640 0.006 0.000 0.201 114 D C 1.142 177.402 176.300 -0.066 0.000 0.972 114 D CA 1.180 55.183 54.000 0.006 0.000 0.835 114 D CB -0.094 40.739 40.800 0.055 0.000 0.966 114 D HN 0.362 nan 8.370 nan 0.000 0.476 115 Y N 0.127 120.241 120.300 -0.310 0.000 2.466 115 Y HA 0.306 4.859 4.550 0.004 0.000 0.272 115 Y C 1.183 176.998 175.900 -0.142 0.000 1.169 115 Y CA 0.110 58.025 58.100 -0.308 0.000 1.285 115 Y CB 0.348 38.438 38.460 -0.618 0.000 1.078 115 Y HN -0.095 nan 8.280 nan 0.000 0.523 116 A N 0.323 123.164 122.820 0.035 0.000 2.822 116 A HA -0.247 4.076 4.320 0.006 0.000 0.287 116 A C 0.726 178.326 177.584 0.025 0.000 1.479 116 A CA 1.131 53.193 52.037 0.043 0.000 0.779 116 A CB -2.016 16.966 19.000 -0.030 0.000 1.022 116 A HN 0.602 nan 8.150 nan 0.000 0.532 117 L N -1.614 119.681 121.223 0.121 0.000 2.693 117 L HA 0.271 4.614 4.340 0.006 0.000 0.235 117 L C 0.774 177.878 176.870 0.389 0.000 1.127 117 L CA -0.202 54.741 54.840 0.171 0.000 0.914 117 L CB 0.360 42.546 42.059 0.211 0.000 1.193 117 L HN 0.540 nan 8.230 nan 0.000 0.502 118 L N 1.786 123.198 121.223 0.314 0.000 2.407 118 L HA 0.205 4.549 4.340 0.006 0.000 0.282 118 L C 0.228 177.233 176.870 0.225 0.000 1.110 118 L CA 0.184 55.139 54.840 0.192 0.000 0.863 118 L CB 0.054 42.142 42.059 0.048 0.000 1.207 118 L HN -0.031 nan 8.230 nan 0.000 0.454 119 I N 5.877 126.517 120.570 0.118 0.000 2.664 119 I HA -0.084 4.090 4.170 0.006 0.000 0.284 119 I C 1.198 177.306 176.117 -0.015 0.000 1.154 119 I CA -0.030 61.176 61.300 -0.156 0.000 1.402 119 I CB 0.131 38.077 38.000 -0.090 0.000 1.395 119 I HN 0.674 nan 8.210 nan 0.000 0.545 120 N N 4.967 123.597 118.700 -0.116 0.000 2.149 120 N HA -0.192 4.551 4.740 0.006 0.000 0.188 120 N C 1.401 176.883 175.510 -0.048 0.000 1.019 120 N CA 1.442 54.497 53.050 0.007 0.000 0.857 120 N CB -0.019 38.440 38.487 -0.046 0.000 0.997 120 N HN 0.576 nan 8.380 nan 0.000 0.426 121 E N -1.132 118.983 120.200 -0.141 0.000 2.216 121 E HA -0.042 4.312 4.350 0.006 0.000 0.192 121 E C 1.082 177.300 176.600 -0.637 0.000 0.988 121 E CA 0.713 56.889 56.400 -0.373 0.000 0.834 121 E CB -0.137 29.352 29.700 -0.351 0.000 0.772 121 E HN 0.513 nan 8.360 nan 0.000 0.479 122 W N -1.717 119.570 121.300 -0.021 0.000 2.865 122 W HA 0.220 4.883 4.660 0.006 0.000 0.300 122 W C -0.096 176.462 176.519 0.064 0.000 1.096 122 W CA -0.304 57.042 57.345 0.002 0.000 1.524 122 W CB 0.474 29.932 29.460 -0.002 0.000 0.991 122 W HN -0.001 nan 8.180 nan 0.000 0.571 123 H N -0.149 118.973 119.070 0.086 0.000 2.791 123 H HA -0.143 4.416 4.556 0.005 0.000 0.302 123 H C -0.327 174.975 175.328 -0.044 0.000 1.198 123 H CA 0.646 56.703 56.048 0.014 0.000 1.145 123 H CB -1.948 27.846 29.762 0.054 0.000 1.385 123 H HN 0.090 nan 8.280 nan 0.000 0.409 124 L N -0.524 120.747 121.223 0.079 0.000 2.279 124 L HA 0.502 4.845 4.340 0.006 0.000 0.262 124 L C 0.499 177.345 176.870 -0.040 0.000 1.019 124 L CA -1.202 53.619 54.840 -0.032 0.000 0.823 124 L CB 1.665 43.657 42.059 -0.112 0.000 1.358 124 L HN -0.031 nan 8.230 nan 0.000 0.432 125 L N 1.403 122.599 121.223 -0.046 0.000 2.276 125 L HA 0.486 4.829 4.340 0.006 0.000 0.286 125 L C 0.398 177.284 176.870 0.026 0.000 1.061 125 L CA -0.476 54.384 54.840 0.033 0.000 0.807 125 L CB 1.470 43.547 42.059 0.029 0.000 1.177 125 L HN 0.669 nan 8.230 nan 0.000 0.429 126 A N 4.366 127.278 122.820 0.153 0.000 2.425 126 A HA 0.218 4.542 4.320 0.006 0.000 0.242 126 A C 0.304 177.951 177.584 0.104 0.000 1.077 126 A CA -0.256 51.880 52.037 0.165 0.000 0.781 126 A CB 0.211 19.440 19.000 0.383 0.000 1.020 126 A HN 0.836 nan 8.150 nan 0.000 0.494 127 R N 0.641 121.186 120.500 0.075 0.000 2.316 127 R HA 0.470 4.813 4.340 0.006 0.000 0.314 127 R C -0.268 176.033 176.300 0.001 0.000 1.069 127 R CA 0.679 56.801 56.100 0.037 0.000 0.959 127 R CB 0.145 30.461 30.300 0.027 0.000 0.987 127 R HN 0.934 nan 8.270 nan 0.000 0.446 128 A N 3.395 126.186 122.820 -0.047 0.000 2.606 128 A HA 0.603 4.926 4.320 0.006 0.000 0.293 128 A C -1.607 175.828 177.584 -0.249 0.000 1.082 128 A CA -0.661 51.212 52.037 -0.274 0.000 0.685 128 A CB 2.124 20.882 19.000 -0.404 0.000 1.284 128 A HN 0.449 nan 8.150 nan 0.000 0.408 129 V N 1.036 120.655 119.914 -0.492 0.000 2.623 129 V HA 0.634 4.757 4.120 0.006 0.000 0.304 129 V C -1.449 174.360 176.094 -0.475 0.000 1.054 129 V CA -0.263 61.871 62.300 -0.277 0.000 0.882 129 V CB 1.241 33.030 31.823 -0.057 0.000 1.002 129 V HN 0.709 nan 8.190 nan 0.000 0.424 130 F N 3.096 122.971 119.950 -0.125 0.000 2.522 130 F HA 0.759 5.288 4.527 0.004 0.000 0.324 130 F C -0.025 175.769 175.800 -0.009 0.000 1.077 130 F CA -1.113 56.849 58.000 -0.063 0.000 0.944 130 F CB 2.204 41.193 39.000 -0.019 0.000 1.175 130 F HN 0.140 nan 8.300 nan 0.000 0.468 131 V N 4.328 124.393 119.914 0.252 0.000 2.357 131 V HA 0.372 4.496 4.120 0.006 0.000 0.281 131 V C -0.398 175.788 176.094 0.153 0.000 1.015 131 V CA -0.605 61.789 62.300 0.156 0.000 0.827 131 V CB 1.224 33.136 31.823 0.148 0.000 1.018 131 V HN 0.539 nan 8.190 nan 0.000 0.432 132 L N 2.902 124.194 121.223 0.115 0.000 2.357 132 L HA 0.592 4.935 4.340 0.006 0.000 0.273 132 L C 0.290 177.202 176.870 0.070 0.000 1.080 132 L CA -0.512 54.389 54.840 0.100 0.000 0.803 132 L CB 1.230 43.346 42.059 0.094 0.000 1.174 132 L HN 0.456 nan 8.230 nan 0.000 0.443 133 D N 0.256 120.694 120.400 0.064 0.000 2.398 133 D HA 0.073 4.716 4.640 0.006 0.000 0.247 133 D C 1.004 177.331 176.300 0.044 0.000 1.227 133 D CA -0.119 53.910 54.000 0.048 0.000 0.980 133 D CB 1.423 42.249 40.800 0.043 0.000 1.106 133 D HN 0.494 nan 8.370 nan 0.000 0.493 134 T N -0.124 114.452 114.554 0.037 0.000 2.962 134 T HA -0.085 4.268 4.350 0.006 0.000 0.270 134 T C 0.553 175.273 174.700 0.033 0.000 1.088 134 T CA 0.879 63.001 62.100 0.037 0.000 1.127 134 T CB -0.039 68.847 68.868 0.030 0.000 0.883 134 T HN 0.378 nan 8.240 nan 0.000 0.493 135 D N 1.304 121.721 120.400 0.028 0.000 2.328 135 D HA 0.068 4.712 4.640 0.006 0.000 0.221 135 D C 0.334 176.648 176.300 0.023 0.000 1.072 135 D CA 0.020 54.032 54.000 0.021 0.000 0.850 135 D CB 0.064 40.873 40.800 0.016 0.000 0.922 135 D HN 0.173 nan 8.370 nan 0.000 0.516 136 N N 0.655 119.376 118.700 0.036 0.000 2.776 136 N HA -0.123 4.620 4.740 0.006 0.000 0.249 136 N C -0.689 174.846 175.510 0.041 0.000 1.111 136 N CA 0.698 53.774 53.050 0.043 0.000 0.711 136 N CB -1.836 36.672 38.487 0.034 0.000 1.065 136 N HN 0.143 nan 8.380 nan 0.000 0.556 137 T N 0.981 115.560 114.554 0.042 0.000 2.845 137 T HA 0.475 4.828 4.350 0.006 0.000 0.288 137 T C 1.207 175.948 174.700 0.069 0.000 0.980 137 T CA -0.413 61.713 62.100 0.043 0.000 1.071 137 T CB 1.312 70.201 68.868 0.035 0.000 0.941 137 T HN 0.072 nan 8.240 nan 0.000 0.487 138 I N 4.202 124.821 120.570 0.081 0.000 2.406 138 I HA 0.135 4.309 4.170 0.006 0.000 0.293 138 I C 1.556 177.733 176.117 0.101 0.000 1.101 138 I CA -0.259 61.116 61.300 0.124 0.000 1.334 138 I CB 0.507 38.605 38.000 0.163 0.000 1.421 138 I HN 0.452 nan 8.210 nan 0.000 0.513 139 R N 4.936 125.506 120.500 0.117 0.000 2.254 139 R HA 0.136 4.479 4.340 0.006 0.000 0.195 139 R C -0.554 175.852 176.300 0.178 0.000 0.957 139 R CA 0.272 56.441 56.100 0.116 0.000 1.024 139 R CB 0.259 30.619 30.300 0.100 0.000 0.952 139 R HN 0.623 nan 8.270 nan 0.000 0.484 140 Y N -1.004 119.307 120.300 0.019 0.000 2.474 140 Y HA 0.417 4.972 4.550 0.008 0.000 0.326 140 Y C -1.880 173.978 175.900 -0.070 0.000 1.160 140 Y CA -1.087 57.001 58.100 -0.020 0.000 1.056 140 Y CB 1.619 40.062 38.460 -0.028 0.000 1.330 140 Y HN -0.266 nan 8.280 nan 0.000 0.447 141 V N 5.942 125.289 119.914 -0.946 0.000 2.891 141 V HA 0.556 4.679 4.120 0.006 0.000 0.304 141 V C -1.917 173.548 176.094 -1.049 0.000 1.171 141 V CA -0.261 61.463 62.300 -0.960 0.000 0.943 141 V CB 2.007 33.432 31.823 -0.662 0.000 1.037 141 V HN 0.878 nan 8.190 nan 0.000 0.427 142 E N 4.748 124.352 120.200 -0.993 0.000 2.246 142 E HA 0.454 4.808 4.350 0.006 0.000 0.266 142 E C -2.168 174.033 176.600 -0.665 0.000 0.880 142 E CA -0.559 55.465 56.400 -0.626 0.000 0.762 142 E CB 1.958 31.450 29.700 -0.346 0.000 1.180 142 E HN 0.729 nan 8.360 nan 0.000 0.416 143 Y N 2.592 122.728 120.300 -0.274 0.000 2.402 143 Y HA 0.224 4.779 4.550 0.007 0.000 0.332 143 Y C 0.041 175.871 175.900 -0.116 0.000 0.960 143 Y CA -0.806 57.171 58.100 -0.204 0.000 1.228 143 Y CB 1.519 39.856 38.460 -0.204 0.000 1.120 143 Y HN 0.223 nan 8.280 nan 0.000 0.491 144 V N 4.440 124.362 119.914 0.013 0.000 2.458 144 V HA -0.119 4.004 4.120 0.006 0.000 0.287 144 V C 0.970 177.109 176.094 0.075 0.000 1.009 144 V CA 0.279 62.592 62.300 0.021 0.000 1.091 144 V CB 0.261 32.082 31.823 -0.003 0.000 0.960 144 V HN 0.838 nan 8.190 nan 0.000 0.476 145 D N 3.362 123.801 120.400 0.065 0.000 2.123 145 D HA -0.129 4.514 4.640 0.006 0.000 0.196 145 D C 1.057 177.416 176.300 0.099 0.000 0.992 145 D CA 1.487 55.536 54.000 0.083 0.000 0.833 145 D CB 0.117 40.950 40.800 0.057 0.000 0.954 145 D HN 0.627 nan 8.370 nan 0.000 0.455 146 N N 0.780 119.526 118.700 0.077 0.000 2.678 146 N HA 0.085 4.829 4.740 0.006 0.000 0.231 146 N C 0.910 176.478 175.510 0.097 0.000 1.038 146 N CA -0.166 52.934 53.050 0.083 0.000 0.932 146 N CB 0.243 38.759 38.487 0.049 0.000 1.176 146 N HN -0.017 nan 8.380 nan 0.000 0.511 147 I N 1.194 121.858 120.570 0.156 0.000 2.399 147 I HA -0.259 3.914 4.170 0.006 0.000 0.254 147 I C 0.848 177.063 176.117 0.163 0.000 1.146 147 I CA 0.855 62.261 61.300 0.177 0.000 1.412 147 I CB -0.120 38.037 38.000 0.262 0.000 1.076 147 I HN 0.521 nan 8.210 nan 0.000 0.432 148 N N 1.388 120.170 118.700 0.137 0.000 2.375 148 N HA 0.028 4.772 4.740 0.006 0.000 0.220 148 N C 0.099 175.629 175.510 0.035 0.000 1.170 148 N CA 0.197 53.286 53.050 0.065 0.000 0.833 148 N CB 0.245 38.720 38.487 -0.020 0.000 1.069 148 N HN 0.363 nan 8.380 nan 0.000 0.479 149 S N -0.530 115.193 115.700 0.038 0.000 2.627 149 S HA 0.347 4.820 4.470 0.006 0.000 0.283 149 S C -0.487 174.113 174.600 -0.000 0.000 1.127 149 S CA -0.988 57.223 58.200 0.018 0.000 0.863 149 S CB 2.330 65.538 63.200 0.013 0.000 1.121 149 S HN 0.254 nan 8.310 nan 0.000 0.479 150 E N 1.261 121.455 120.200 -0.010 0.000 2.349 150 E HA 0.541 4.894 4.350 0.006 0.000 0.265 150 E C -2.323 174.157 176.600 -0.201 0.000 1.064 150 E CA -1.699 54.658 56.400 -0.072 0.000 0.886 150 E CB 0.121 29.846 29.700 0.042 0.000 1.036 150 E HN 0.494 nan 8.360 nan 0.000 0.413 151 P HA 0.019 nan 4.420 nan 0.000 0.293 151 P C -0.677 176.310 177.300 -0.521 0.000 1.304 151 P CA -0.609 62.248 63.100 -0.405 0.000 0.767 151 P CB 0.443 31.921 31.700 -0.370 0.000 1.247 152 N N 0.101 118.639 118.700 -0.270 0.000 2.663 152 N HA 0.088 4.831 4.740 0.006 0.000 0.250 152 N C 0.828 176.276 175.510 -0.104 0.000 1.129 152 N CA -0.185 52.784 53.050 -0.136 0.000 0.995 152 N CB -0.937 37.554 38.487 0.006 0.000 1.324 152 N HN 0.212 nan 8.380 nan 0.000 0.512 153 F N 1.537 121.490 119.950 0.006 0.000 2.095 153 F HA -0.225 4.306 4.527 0.007 0.000 0.298 153 F C 2.236 178.064 175.800 0.047 0.000 1.104 153 F CA 1.090 59.074 58.000 -0.027 0.000 1.232 153 F CB 0.098 38.991 39.000 -0.179 0.000 0.987 153 F HN 0.415 nan 8.300 nan 0.000 0.475 154 E N 1.114 121.432 120.200 0.196 0.000 2.049 154 E HA -0.281 4.072 4.350 0.006 0.000 0.198 154 E C 2.402 179.024 176.600 0.037 0.000 1.007 154 E CA 1.474 57.935 56.400 0.102 0.000 0.809 154 E CB -1.346 28.396 29.700 0.070 0.000 0.749 154 E HN 0.414 nan 8.360 nan 0.000 0.450 155 A N 2.127 124.954 122.820 0.011 0.000 1.883 155 A HA -0.060 4.264 4.320 0.006 0.000 0.217 155 A C 2.562 179.934 177.584 -0.353 0.000 1.186 155 A CA 2.717 54.694 52.037 -0.101 0.000 0.624 155 A CB -0.872 18.140 19.000 0.020 0.000 0.822 155 A HN 0.363 nan 8.150 nan 0.000 0.444 156 A N -0.132 122.568 122.820 -0.199 0.000 1.858 156 A HA -0.086 4.237 4.320 0.006 0.000 0.216 156 A C 2.148 179.655 177.584 -0.129 0.000 1.190 156 A CA 1.530 53.409 52.037 -0.264 0.000 0.617 156 A CB -0.675 18.449 19.000 0.206 0.000 0.827 156 A HN 0.490 nan 8.150 nan 0.000 0.443 157 I N -0.175 120.456 120.570 0.103 0.000 2.194 157 I HA -0.342 3.831 4.170 0.006 0.000 0.246 157 I C 2.977 179.087 176.117 -0.012 0.000 1.093 157 I CA 1.188 62.549 61.300 0.103 0.000 1.355 157 I CB -0.345 37.753 38.000 0.163 0.000 1.046 157 I HN 0.391 nan 8.210 nan 0.000 0.413 158 A N 0.628 123.414 122.820 -0.058 0.000 1.902 158 A HA -0.175 4.149 4.320 0.006 0.000 0.217 158 A C 2.550 180.068 177.584 -0.109 0.000 1.181 158 A CA 1.865 53.859 52.037 -0.072 0.000 0.623 158 A CB -0.826 18.130 19.000 -0.073 0.000 0.818 158 A HN 0.447 nan 8.150 nan 0.000 0.443 159 A N 0.015 122.705 122.820 -0.216 0.000 1.865 159 A HA 0.103 4.426 4.320 0.006 0.000 0.217 159 A C 2.562 180.088 177.584 -0.097 0.000 1.191 159 A CA 2.426 54.344 52.037 -0.198 0.000 0.623 159 A CB -1.234 17.534 19.000 -0.387 0.000 0.826 159 A HN 1.144 nan 8.150 nan 0.000 0.444 160 A N -0.146 122.619 122.820 -0.093 0.000 1.892 160 A HA -0.228 4.095 4.320 0.006 0.000 0.218 160 A C 2.123 179.694 177.584 -0.022 0.000 1.188 160 A CA 1.999 54.010 52.037 -0.044 0.000 0.631 160 A CB -0.527 18.448 19.000 -0.043 0.000 0.822 160 A HN 0.567 nan 8.150 nan 0.000 0.447 161 K N -0.525 119.863 120.400 -0.020 0.000 2.097 161 K HA -0.026 4.297 4.320 0.006 0.000 0.206 161 K C 2.212 178.807 176.600 -0.009 0.000 1.049 161 K CA 1.059 57.341 56.287 -0.008 0.000 0.933 161 K CB -0.286 32.212 32.500 -0.003 0.000 0.717 161 K HN 0.460 nan 8.250 nan 0.000 0.442 162 A N 1.630 124.439 122.820 -0.018 0.000 2.014 162 A HA -0.004 4.320 4.320 0.006 0.000 0.218 162 A C 1.368 178.950 177.584 -0.004 0.000 1.163 162 A CA 0.348 52.378 52.037 -0.012 0.000 0.652 162 A CB -0.298 18.691 19.000 -0.020 0.000 0.808 162 A HN 0.145 nan 8.150 nan 0.000 0.449 163 L N 0.000 121.221 121.223 -0.004 0.000 2.949 163 L HA 0.000 4.343 4.340 0.006 0.000 0.249 163 L CA 0.000 54.844 54.840 0.007 0.000 0.813 163 L CB 0.000 42.065 42.059 0.010 0.000 0.961 163 L HN 0.000 nan 8.230 nan 0.000 0.502