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 3pyo_1_P DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDKDRAAERA AKEEVQK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 2.636 121.338 118.700 0.003 0.000 2.874 2 N HA 0.124 4.864 4.740 -0.000 0.000 0.316 2 N C 0.116 175.628 175.510 0.003 0.000 1.205 2 N CA 0.390 53.442 53.050 0.003 0.000 1.180 2 N CB -0.184 38.304 38.487 0.003 0.000 1.450 2 N HN 0.377 nan 8.380 nan 0.000 0.528 3 R N -1.219 119.283 120.500 0.004 0.000 2.433 3 R HA 0.092 4.432 4.340 -0.000 0.000 0.322 3 R C 1.538 177.841 176.300 0.005 0.000 0.808 3 R CA 0.047 56.150 56.100 0.004 0.000 1.046 3 R CB -0.359 29.942 30.300 0.003 0.000 1.740 3 R HN 0.330 nan 8.270 nan 0.000 0.490 4 G N 1.411 110.214 108.800 0.006 0.000 2.596 4 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.223 4 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.223 4 G C 1.348 176.253 174.900 0.009 0.000 1.120 4 G CA 1.689 46.793 45.100 0.007 0.000 0.752 4 G HN 0.390 nan 8.290 nan 0.000 0.596 5 A N 0.470 123.295 122.820 0.009 0.000 1.825 5 A HA 0.136 4.456 4.320 -0.000 0.000 0.214 5 A C 2.378 179.967 177.584 0.008 0.000 1.206 5 A CA 1.764 53.807 52.037 0.010 0.000 0.609 5 A CB -0.774 18.232 19.000 0.010 0.000 0.851 5 A HN 0.675 nan 8.150 nan 0.000 0.445 6 L N 0.112 121.338 121.223 0.005 0.000 2.089 6 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 6 L C 2.096 178.966 176.870 0.000 0.000 1.079 6 L CA 1.704 56.545 54.840 0.001 0.000 0.758 6 L CB -0.494 41.565 42.059 -0.000 0.000 0.891 6 L HN 0.412 nan 8.230 nan 0.000 0.433 7 I N -0.257 120.315 120.570 0.004 0.000 2.099 7 I HA -0.332 3.838 4.170 -0.000 0.000 0.239 7 I C 2.515 178.636 176.117 0.006 0.000 1.066 7 I CA 1.633 62.936 61.300 0.005 0.000 1.324 7 I CB -1.155 36.849 38.000 0.007 0.000 1.037 7 I HN 0.345 nan 8.210 nan 0.000 0.401 8 K N 0.549 120.955 120.400 0.010 0.000 2.113 8 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 8 K C 2.151 178.756 176.600 0.009 0.000 1.047 8 K CA 1.197 57.494 56.287 0.016 0.000 0.928 8 K CB -0.197 32.318 32.500 0.026 0.000 0.716 8 K HN 0.285 nan 8.250 nan 0.000 0.446 9 L N 0.331 121.553 121.223 -0.000 0.000 2.201 9 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 9 L C 2.165 179.011 176.870 -0.040 0.000 1.105 9 L CA 0.545 55.371 54.840 -0.024 0.000 0.775 9 L CB -0.268 41.780 42.059 -0.017 0.000 0.913 9 L HN 0.029 nan 8.230 nan 0.000 0.440 10 V N -0.204 119.699 119.914 -0.019 0.000 2.295 10 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 10 V C 2.326 178.417 176.094 -0.004 0.000 1.049 10 V CA 1.695 63.987 62.300 -0.014 0.000 1.024 10 V CB -0.359 31.462 31.823 -0.002 0.000 0.648 10 V HN 0.369 nan 8.190 nan 0.000 0.447 11 E N 0.454 120.658 120.200 0.006 0.000 2.219 11 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 11 E C 1.420 178.032 176.600 0.021 0.000 0.998 11 E CA 0.918 57.338 56.400 0.034 0.000 0.818 11 E CB -0.247 29.460 29.700 0.013 0.000 0.741 11 E HN 0.454 nan 8.360 nan 0.000 0.477 12 S N 0.879 116.524 115.700 -0.091 0.000 4.139 12 S HA 0.069 4.539 4.470 -0.000 0.000 0.215 12 S C 0.819 175.303 174.600 -0.193 0.000 1.390 12 S CA -0.185 57.839 58.200 -0.293 0.000 0.885 12 S CB -0.226 62.706 63.200 -0.448 0.000 1.560 12 S HN 0.283 nan 8.310 nan 0.000 0.449 13 R N -0.277 120.216 120.500 -0.013 0.000 2.397 13 R HA 0.152 4.492 4.340 -0.000 0.000 0.241 13 R C 0.120 176.371 176.300 -0.081 0.000 0.914 13 R CA 0.040 56.102 56.100 -0.063 0.000 1.071 13 R CB -0.315 29.947 30.300 -0.064 0.000 1.116 13 R HN 0.349 nan 8.270 nan 0.000 0.524 14 Y N 2.379 122.535 120.300 -0.240 0.000 2.619 14 Y HA 0.005 4.555 4.550 -0.000 0.000 0.308 14 Y C 1.377 177.187 175.900 -0.150 0.000 1.192 14 Y CA -0.613 57.400 58.100 -0.145 0.000 1.319 14 Y CB -0.633 37.791 38.460 -0.060 0.000 1.030 14 Y HN -0.031 nan 8.280 nan 0.000 0.517 15 V N -0.738 119.094 119.914 -0.137 0.000 3.237 15 V HA 0.340 4.460 4.120 -0.000 0.000 0.305 15 V C 0.316 176.476 176.094 0.110 0.000 1.096 15 V CA -1.016 61.206 62.300 -0.130 0.000 1.130 15 V CB 0.996 32.693 31.823 -0.211 0.000 1.048 15 V HN 0.108 nan 8.190 nan 0.000 0.484 16 R N 0.579 121.271 120.500 0.319 0.000 2.626 16 R HA 0.477 4.817 4.340 -0.000 0.000 0.274 16 R C 0.076 176.509 176.300 0.223 0.000 1.031 16 R CA 0.138 56.382 56.100 0.240 0.000 0.898 16 R CB 1.553 31.987 30.300 0.223 0.000 1.222 16 R HN 0.957 nan 8.270 nan 0.000 0.455 17 T N -0.670 113.955 114.554 0.119 0.000 3.003 17 T HA -0.030 4.320 4.350 -0.000 0.000 0.261 17 T C 0.720 175.452 174.700 0.054 0.000 1.003 17 T CA 0.499 62.653 62.100 0.090 0.000 0.917 17 T CB 0.214 69.121 68.868 0.066 0.000 1.084 17 T HN 0.588 nan 8.240 nan 0.000 0.522 18 D N 1.353 121.779 120.400 0.044 0.000 2.351 18 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 18 D C 0.573 176.876 176.300 0.004 0.000 0.968 18 D CA 0.307 54.319 54.000 0.020 0.000 0.899 18 D CB -0.417 40.393 40.800 0.016 0.000 0.907 18 D HN 0.436 nan 8.370 nan 0.000 0.514 19 L N 1.160 122.387 121.223 0.006 0.000 2.349 19 L HA 0.357 4.697 4.340 -0.000 0.000 0.275 19 L C -1.970 174.900 176.870 -0.000 0.000 1.115 19 L CA -1.923 52.902 54.840 -0.024 0.000 0.820 19 L CB 0.416 42.454 42.059 -0.036 0.000 1.135 19 L HN -0.221 nan 8.230 nan 0.000 0.445 20 P HA 0.209 nan 4.420 nan 0.000 0.276 20 P C -0.849 176.542 177.300 0.153 0.000 1.252 20 P CA -0.727 62.384 63.100 0.019 0.000 0.802 20 P CB 0.519 32.194 31.700 -0.042 0.000 1.035 21 E N 0.516 120.805 120.200 0.148 0.000 2.392 21 E HA 0.474 4.824 4.350 -0.000 0.000 0.259 21 E C -0.615 176.205 176.600 0.367 0.000 1.108 21 E CA -0.134 56.377 56.400 0.186 0.000 0.916 21 E CB 0.182 29.920 29.700 0.063 0.000 0.989 21 E HN 0.456 nan 8.360 nan 0.000 0.432 22 F N -2.101 117.788 119.950 -0.102 0.000 2.684 22 F HA 0.401 4.928 4.527 0.000 0.000 0.329 22 F C -1.154 174.591 175.800 -0.092 0.000 1.094 22 F CA -1.203 56.736 58.000 -0.101 0.000 1.116 22 F CB 0.834 39.750 39.000 -0.139 0.000 1.366 22 F HN 0.146 nan 8.300 nan 0.000 0.567 23 R N 3.153 123.609 120.500 -0.074 0.000 2.604 23 R HA 0.579 4.919 4.340 -0.000 0.000 0.287 23 R C -2.714 173.554 176.300 -0.054 0.000 0.970 23 R CA -2.096 53.926 56.100 -0.130 0.000 0.946 23 R CB 1.747 31.997 30.300 -0.082 0.000 1.127 23 R HN 0.318 nan 8.270 nan 0.000 0.473 24 P HA -0.134 nan 4.420 nan 0.000 0.264 24 P C 0.464 177.756 177.300 -0.012 0.000 1.173 24 P CA 0.953 64.030 63.100 -0.038 0.000 0.761 24 P CB 0.375 32.035 31.700 -0.065 0.000 0.794 25 G N 1.050 109.845 108.800 -0.008 0.000 2.130 25 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.216 25 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.216 25 G C -0.779 174.135 174.900 0.024 0.000 0.999 25 G CA 0.066 45.166 45.100 -0.000 0.000 0.686 25 G HN 0.827 nan 8.290 nan 0.000 0.515 26 D N -0.415 120.011 120.400 0.043 0.000 2.890 26 D HA 0.544 5.184 4.640 -0.000 0.000 0.233 26 D C 0.050 176.391 176.300 0.068 0.000 1.306 26 D CA -0.001 54.030 54.000 0.052 0.000 0.929 26 D CB 0.942 41.775 40.800 0.056 0.000 1.512 26 D HN 0.213 nan 8.370 nan 0.000 0.568 27 T N 0.495 115.077 114.554 0.048 0.000 2.906 27 T HA 0.424 4.774 4.350 -0.000 0.000 0.320 27 T C -0.282 174.445 174.700 0.045 0.000 1.088 27 T CA 0.012 62.141 62.100 0.049 0.000 1.120 27 T CB 0.399 69.283 68.868 0.027 0.000 1.000 27 T HN 0.750 nan 8.240 nan 0.000 0.550 28 V N 5.673 125.619 119.914 0.052 0.000 2.966 28 V HA 0.619 4.739 4.120 -0.000 0.000 0.288 28 V C -1.398 174.727 176.094 0.050 0.000 1.380 28 V CA -0.940 61.366 62.300 0.010 0.000 0.966 28 V CB 2.067 33.856 31.823 -0.057 0.000 1.115 28 V HN 1.171 nan 8.190 nan 0.000 0.436 29 R N 5.234 125.741 120.500 0.011 0.000 2.494 29 R HA 0.868 5.208 4.340 -0.000 0.000 0.305 29 R C -0.948 175.352 176.300 0.000 0.000 0.959 29 R CA -0.495 55.634 56.100 0.049 0.000 0.864 29 R CB 1.973 32.288 30.300 0.026 0.000 1.159 29 R HN 1.218 nan 8.270 nan 0.000 0.446 30 V N 0.085 120.011 119.914 0.018 0.000 2.581 30 V HA 0.555 4.675 4.120 -0.000 0.000 0.303 30 V C -0.319 175.752 176.094 -0.038 0.000 1.041 30 V CA -0.723 61.520 62.300 -0.095 0.000 0.907 30 V CB 1.905 33.539 31.823 -0.315 0.000 0.994 30 V HN 0.809 nan 8.190 nan 0.000 0.442 31 S N 4.516 120.198 115.700 -0.030 0.000 2.452 31 S HA 0.544 5.014 4.470 -0.000 0.000 0.284 31 S C -0.883 173.754 174.600 0.062 0.000 1.171 31 S CA -0.150 58.062 58.200 0.021 0.000 1.064 31 S CB 0.376 63.579 63.200 0.005 0.000 0.967 31 S HN 0.806 nan 8.310 nan 0.000 0.484 32 Y N 2.627 122.877 120.300 -0.084 0.000 2.352 32 Y HA 0.309 4.859 4.550 -0.000 0.000 0.339 32 Y C 0.188 176.067 175.900 -0.036 0.000 0.992 32 Y CA -1.457 56.586 58.100 -0.094 0.000 1.100 32 Y CB 0.924 39.321 38.460 -0.105 0.000 1.192 32 Y HN 0.510 nan 8.280 nan 0.000 0.458 33 K N 5.418 125.557 120.400 -0.436 0.000 2.146 33 K HA 0.188 4.508 4.320 -0.000 0.000 0.220 33 K C -0.738 175.623 176.600 -0.398 0.000 1.227 33 K CA -0.023 56.057 56.287 -0.344 0.000 1.185 33 K CB -0.389 31.941 32.500 -0.283 0.000 1.333 33 K HN 0.310 nan 8.250 nan 0.000 0.242 34 V N 3.206 122.996 119.914 -0.207 0.000 2.583 34 V HA 0.038 4.158 4.120 -0.000 0.000 0.287 34 V C 0.355 176.414 176.094 -0.058 0.000 1.051 34 V CA -0.570 61.675 62.300 -0.092 0.000 1.010 34 V CB 0.790 32.637 31.823 0.039 0.000 0.988 34 V HN 0.553 nan 8.190 nan 0.000 0.478 35 K N 3.072 123.446 120.400 -0.042 0.000 2.211 35 K HA 0.578 4.898 4.320 -0.000 0.000 0.275 35 K C -0.146 176.452 176.600 -0.002 0.000 1.024 35 K CA -0.596 55.676 56.287 -0.024 0.000 0.887 35 K CB 1.963 34.448 32.500 -0.025 0.000 1.084 35 K HN 0.513 nan 8.250 nan 0.000 0.463 36 E N 2.636 122.837 120.200 0.000 0.000 4.452 36 E HA 0.150 4.500 4.350 -0.000 0.000 0.538 36 E C 1.667 178.271 176.600 0.008 0.000 0.919 36 E CA 0.952 57.357 56.400 0.008 0.000 3.456 36 E CB -0.409 29.296 29.700 0.008 0.000 2.092 36 E HN 0.748 nan 8.360 nan 0.000 0.530 37 G N -0.196 108.609 108.800 0.008 0.000 2.469 37 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 37 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 37 G C 0.939 175.842 174.900 0.005 0.000 1.136 37 G CA 1.780 46.885 45.100 0.008 0.000 0.759 37 G HN 0.547 nan 8.290 nan 0.000 0.562 38 N N -1.303 117.398 118.700 0.002 0.000 1.895 38 N HA -0.013 4.727 4.740 -0.000 0.000 0.243 38 N C 0.908 176.416 175.510 -0.003 0.000 1.350 38 N CA 0.189 53.239 53.050 -0.000 0.000 0.789 38 N CB 0.237 38.724 38.487 0.001 0.000 1.195 38 N HN 0.544 nan 8.380 nan 0.000 0.489 39 R N 0.722 121.220 120.500 -0.003 0.000 2.527 39 R HA 0.689 5.029 4.340 -0.000 0.000 0.236 39 R C -0.677 175.616 176.300 -0.011 0.000 1.257 39 R CA -0.137 55.959 56.100 -0.006 0.000 1.088 39 R CB -0.249 30.048 30.300 -0.004 0.000 1.396 39 R HN -0.152 nan 8.270 nan 0.000 0.571 40 T N -0.257 114.288 114.554 -0.015 0.000 2.893 40 T HA 0.525 4.875 4.350 -0.000 0.000 0.291 40 T C -0.752 173.936 174.700 -0.020 0.000 1.028 40 T CA -0.838 61.247 62.100 -0.025 0.000 0.995 40 T CB 1.611 70.459 68.868 -0.034 0.000 1.051 40 T HN 0.364 nan 8.240 nan 0.000 0.470 41 R N 1.112 121.598 120.500 -0.023 0.000 2.810 41 R HA 0.600 4.940 4.340 -0.000 0.000 0.266 41 R C -1.485 174.805 176.300 -0.017 0.000 1.061 41 R CA -0.908 55.185 56.100 -0.012 0.000 0.943 41 R CB 1.471 31.773 30.300 0.003 0.000 1.237 41 R HN 0.766 nan 8.270 nan 0.000 0.459 42 I N -0.417 120.154 120.570 0.001 0.000 2.502 42 I HA 0.418 4.588 4.170 -0.000 0.000 0.276 42 I C -0.064 176.080 176.117 0.045 0.000 1.057 42 I CA -0.662 60.645 61.300 0.012 0.000 1.163 42 I CB 1.563 39.566 38.000 0.004 0.000 1.288 42 I HN 0.274 nan 8.210 nan 0.000 0.479 43 Q N 3.959 123.806 119.800 0.080 0.000 2.297 43 Q HA 0.161 4.501 4.340 -0.000 0.000 0.267 43 Q C -0.848 175.234 176.000 0.138 0.000 1.006 43 Q CA -0.072 55.797 55.803 0.111 0.000 0.896 43 Q CB 0.953 29.781 28.738 0.149 0.000 1.186 43 Q HN 0.610 nan 8.270 nan 0.000 0.392 44 D N 2.852 123.319 120.400 0.110 0.000 2.294 44 D HA 0.322 4.962 4.640 -0.000 0.000 0.250 44 D C -1.315 175.098 176.300 0.188 0.000 1.058 44 D CA 0.080 54.149 54.000 0.114 0.000 0.950 44 D CB 0.666 41.499 40.800 0.055 0.000 1.158 44 D HN 0.443 nan 8.370 nan 0.000 0.453 45 F N 1.050 121.011 119.950 0.019 0.000 3.034 45 F HA 0.179 4.706 4.527 0.000 0.000 0.371 45 F C -0.696 175.127 175.800 0.039 0.000 1.233 45 F CA -0.792 57.234 58.000 0.045 0.000 1.134 45 F CB 1.179 40.251 39.000 0.120 0.000 1.495 45 F HN 0.072 nan 8.300 nan 0.000 0.563 46 E N 3.863 123.973 120.200 -0.150 0.000 2.167 46 E HA 0.694 5.044 4.350 -0.000 0.000 0.284 46 E C -0.173 176.343 176.600 -0.140 0.000 1.016 46 E CA -0.093 56.260 56.400 -0.079 0.000 0.817 46 E CB 1.218 30.866 29.700 -0.087 0.000 1.080 46 E HN 0.832 nan 8.360 nan 0.000 0.397 47 G N 2.835 111.649 108.800 0.024 0.000 2.451 47 G HA2 0.338 4.298 3.960 -0.000 0.000 0.292 47 G HA3 0.338 4.298 3.960 -0.000 0.000 0.292 47 G C -1.363 173.600 174.900 0.105 0.000 1.427 47 G CA -0.972 44.153 45.100 0.040 0.000 0.792 47 G HN 0.426 nan 8.290 nan 0.000 0.498 48 I N 0.393 121.008 120.570 0.075 0.000 2.575 48 I HA 0.365 4.535 4.170 -0.000 0.000 0.285 48 I C 0.860 177.043 176.117 0.110 0.000 1.085 48 I CA -0.526 60.816 61.300 0.070 0.000 1.403 48 I CB 1.622 39.631 38.000 0.015 0.000 1.409 48 I HN 0.275 nan 8.210 nan 0.000 0.557 49 V N 7.357 127.350 119.914 0.131 0.000 2.432 49 V HA 0.194 4.314 4.120 -0.000 0.000 0.271 49 V C 0.613 176.727 176.094 0.034 0.000 1.046 49 V CA 0.292 62.691 62.300 0.165 0.000 0.945 49 V CB 0.764 32.751 31.823 0.273 0.000 0.992 49 V HN 0.682 nan 8.190 nan 0.000 0.471 50 I N 5.887 126.441 120.570 -0.026 0.000 2.927 50 I HA 0.347 4.517 4.170 -0.000 0.000 0.268 50 I C 1.132 177.110 176.117 -0.232 0.000 1.153 50 I CA 0.755 61.945 61.300 -0.183 0.000 1.459 50 I CB -0.056 37.788 38.000 -0.260 0.000 1.149 50 I HN 0.671 nan 8.210 nan 0.000 0.443 51 R N 1.173 121.598 120.500 -0.125 0.000 2.574 51 R HA 0.572 4.912 4.340 -0.000 0.000 0.288 51 R C -1.768 174.543 176.300 0.019 0.000 1.004 51 R CA -0.488 55.547 56.100 -0.108 0.000 0.895 51 R CB 1.588 31.811 30.300 -0.129 0.000 1.191 51 R HN 0.005 nan 8.270 nan 0.000 0.444 52 I N 4.504 125.068 120.570 -0.009 0.000 2.410 52 I HA 0.351 4.521 4.170 -0.000 0.000 0.286 52 I C 0.119 176.242 176.117 0.009 0.000 1.009 52 I CA -0.697 60.611 61.300 0.013 0.000 1.111 52 I CB 1.861 39.787 38.000 -0.124 0.000 1.262 52 I HN 0.492 nan 8.210 nan 0.000 0.443 53 R N 7.474 128.001 120.500 0.045 0.000 3.070 53 R HA 0.357 4.697 4.340 -0.000 0.000 0.252 53 R C -0.345 175.974 176.300 0.032 0.000 1.370 53 R CA -0.641 55.477 56.100 0.030 0.000 1.482 53 R CB 0.237 30.552 30.300 0.026 0.000 1.220 53 R HN 0.599 nan 8.270 nan 0.000 0.622 54 R N 1.765 122.277 120.500 0.020 0.000 2.570 54 R HA -0.018 4.322 4.340 -0.000 0.000 0.277 54 R C 0.099 176.419 176.300 0.033 0.000 1.039 54 R CA 0.250 56.367 56.100 0.029 0.000 1.065 54 R CB 0.324 30.632 30.300 0.012 0.000 0.964 54 R HN 0.412 nan 8.270 nan 0.000 0.428 55 N N 0.683 119.412 118.700 0.049 0.000 2.600 55 N HA 0.096 4.836 4.740 -0.000 0.000 0.246 55 N C -0.025 175.526 175.510 0.068 0.000 1.454 55 N CA 0.806 53.882 53.050 0.042 0.000 1.120 55 N CB 0.435 38.935 38.487 0.021 0.000 1.478 55 N HN 0.835 nan 8.380 nan 0.000 0.541 56 G N 1.178 110.031 108.800 0.090 0.000 2.561 56 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.289 56 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.289 56 G C 0.410 175.436 174.900 0.210 0.000 1.169 56 G CA 0.126 45.301 45.100 0.125 0.000 0.980 56 G HN 0.438 nan 8.290 nan 0.000 0.550 57 F N 3.482 123.436 119.950 0.007 0.000 2.378 57 F HA 0.171 4.698 4.527 -0.000 0.000 0.290 57 F C 2.106 177.952 175.800 0.077 0.000 1.282 57 F CA 1.131 59.118 58.000 -0.021 0.000 1.278 57 F CB 0.082 39.032 39.000 -0.083 0.000 1.364 57 F HN 1.073 nan 8.300 nan 0.000 0.514 58 N N 0.257 118.438 118.700 -0.866 0.000 2.639 58 N HA -0.307 4.433 4.740 -0.000 0.000 0.247 58 N C -0.216 175.210 175.510 -0.141 0.000 1.113 58 N CA 0.434 53.125 53.050 -0.599 0.000 0.740 58 N CB -2.193 35.924 38.487 -0.617 0.000 1.032 58 N HN 0.537 nan 8.380 nan 0.000 0.547 59 T N 0.764 115.343 114.554 0.042 0.000 2.738 59 T HA 0.219 4.569 4.350 -0.000 0.000 0.293 59 T C 0.919 175.698 174.700 0.131 0.000 0.913 59 T CA 0.334 62.488 62.100 0.090 0.000 1.103 59 T CB 0.720 69.670 68.868 0.137 0.000 0.880 59 T HN 0.396 nan 8.240 nan 0.000 0.526 60 T N 2.888 117.496 114.554 0.089 0.000 2.852 60 T HA 0.792 5.142 4.350 -0.000 0.000 0.281 60 T C -0.310 174.534 174.700 0.239 0.000 0.993 60 T CA -0.828 61.337 62.100 0.108 0.000 0.933 60 T CB 0.855 69.698 68.868 -0.042 0.000 1.187 60 T HN 0.794 nan 8.240 nan 0.000 0.559 61 F N -2.094 117.868 119.950 0.021 0.000 2.719 61 F HA 0.685 5.212 4.527 -0.000 0.000 0.309 61 F C -0.797 174.988 175.800 -0.025 0.000 1.138 61 F CA -0.948 57.066 58.000 0.024 0.000 0.943 61 F CB 1.269 40.345 39.000 0.126 0.000 1.304 61 F HN 0.931 nan 8.300 nan 0.000 0.445 62 T N -0.094 114.454 114.554 -0.010 0.000 2.907 62 T HA 0.851 5.201 4.350 -0.000 0.000 0.292 62 T C -1.705 172.991 174.700 -0.006 0.000 1.043 62 T CA -0.781 61.195 62.100 -0.207 0.000 1.003 62 T CB 1.774 70.533 68.868 -0.182 0.000 1.084 62 T HN 0.905 nan 8.240 nan 0.000 0.483 63 V N 2.127 121.988 119.914 -0.088 0.000 2.638 63 V HA 0.683 4.803 4.120 -0.000 0.000 0.306 63 V C -0.191 176.013 176.094 0.183 0.000 1.052 63 V CA -1.002 61.386 62.300 0.147 0.000 0.885 63 V CB 1.864 33.909 31.823 0.371 0.000 0.999 63 V HN 1.069 nan 8.190 nan 0.000 0.424 64 R N 3.926 124.515 120.500 0.149 0.000 2.637 64 R HA 0.813 5.153 4.340 -0.000 0.000 0.291 64 R C -0.943 175.395 176.300 0.062 0.000 0.963 64 R CA -0.643 55.519 56.100 0.102 0.000 0.901 64 R CB 1.794 32.106 30.300 0.021 0.000 1.160 64 R HN 0.908 nan 8.270 nan 0.000 0.457 65 K N 1.072 121.476 120.400 0.005 0.000 2.551 65 K HA 0.335 4.655 4.320 -0.000 0.000 0.269 65 K C -1.590 174.960 176.600 -0.084 0.000 0.949 65 K CA -1.009 55.227 56.287 -0.086 0.000 0.849 65 K CB 1.922 34.272 32.500 -0.250 0.000 1.411 65 K HN 0.224 nan 8.250 nan 0.000 0.432 66 V N 1.401 121.272 119.914 -0.072 0.000 2.583 66 V HA 0.367 4.487 4.120 -0.000 0.000 0.287 66 V C -0.307 175.735 176.094 -0.086 0.000 1.051 66 V CA -0.278 61.992 62.300 -0.051 0.000 1.010 66 V CB 1.219 33.033 31.823 -0.015 0.000 0.988 66 V HN 0.814 nan 8.190 nan 0.000 0.478 67 S N 4.779 120.428 115.700 -0.085 0.000 2.383 67 S HA 0.451 4.921 4.470 -0.000 0.000 0.196 67 S C -0.564 173.988 174.600 -0.080 0.000 1.364 67 S CA -0.435 57.645 58.200 -0.200 0.000 1.212 67 S CB -0.233 62.787 63.200 -0.301 0.000 1.171 67 S HN 0.757 nan 8.310 nan 0.000 0.456 68 Y N 1.669 121.953 120.300 -0.026 0.000 3.233 68 Y HA -0.310 4.240 4.550 0.000 0.000 0.201 68 Y C 1.455 177.349 175.900 -0.011 0.000 1.486 68 Y CA 0.285 58.376 58.100 -0.016 0.000 1.326 68 Y CB -1.616 36.837 38.460 -0.011 0.000 1.460 68 Y HN 1.141 nan 8.280 nan 0.000 0.512 69 G N -1.267 107.614 108.800 0.135 0.000 2.234 69 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 69 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 69 G C -0.065 174.866 174.900 0.050 0.000 0.987 69 G CA 0.159 45.303 45.100 0.073 0.000 0.625 69 G HN 0.530 nan 8.290 nan 0.000 0.532 70 V N 1.165 121.108 119.914 0.048 0.000 2.483 70 V HA 0.740 4.860 4.120 -0.000 0.000 0.295 70 V C 1.058 177.153 176.094 0.002 0.000 1.035 70 V CA -0.147 62.167 62.300 0.023 0.000 0.896 70 V CB 1.616 33.452 31.823 0.022 0.000 0.986 70 V HN 0.741 nan 8.190 nan 0.000 0.447 71 G N 3.091 111.894 108.800 0.004 0.000 2.415 71 G HA2 0.544 4.504 3.960 -0.000 0.000 0.269 71 G HA3 0.544 4.504 3.960 -0.000 0.000 0.269 71 G C -0.884 174.018 174.900 0.004 0.000 1.209 71 G CA -0.174 44.925 45.100 -0.001 0.000 0.835 71 G HN 0.574 nan 8.290 nan 0.000 0.534 72 V N 1.725 121.647 119.914 0.013 0.000 2.925 72 V HA 0.528 4.648 4.120 -0.000 0.000 0.311 72 V C -0.613 175.544 176.094 0.106 0.000 1.104 72 V CA -0.862 61.469 62.300 0.052 0.000 0.954 72 V CB 2.259 34.122 31.823 0.068 0.000 1.022 72 V HN 0.876 nan 8.190 nan 0.000 0.427 73 E N 2.856 123.093 120.200 0.062 0.000 2.263 73 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 73 E C -1.155 175.338 176.600 -0.180 0.000 0.884 73 E CA -0.828 55.571 56.400 -0.002 0.000 0.766 73 E CB 2.988 32.665 29.700 -0.037 0.000 1.196 73 E HN 0.440 nan 8.360 nan 0.000 0.416 74 R N 2.395 122.633 120.500 -0.435 0.000 2.494 74 R HA 0.465 4.805 4.340 -0.000 0.000 0.305 74 R C -0.853 174.756 176.300 -1.152 0.000 0.959 74 R CA -0.953 54.596 56.100 -0.918 0.000 0.864 74 R CB 1.252 30.613 30.300 -1.565 0.000 1.159 74 R HN 0.405 nan 8.270 nan 0.000 0.446 75 I N 4.041 124.026 120.570 -0.974 0.000 2.336 75 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 75 I C -0.578 174.931 176.117 -1.014 0.000 0.991 75 I CA 0.090 60.876 61.300 -0.857 0.000 1.227 75 I CB 0.771 38.503 38.000 -0.446 0.000 1.366 75 I HN 0.387 nan 8.210 nan 0.000 0.466 76 F N 6.840 126.299 119.950 -0.817 0.000 2.467 76 F HA 0.480 5.007 4.527 -0.000 0.000 0.336 76 F C -2.181 173.318 175.800 -0.501 0.000 1.123 76 F CA -2.503 55.027 58.000 -0.784 0.000 0.964 76 F CB 1.577 39.924 39.000 -1.087 0.000 1.136 76 F HN 0.248 nan 8.300 nan 0.000 0.447 77 P HA 0.056 nan 4.420 nan 0.000 0.271 77 P C 0.855 178.287 177.300 0.220 0.000 1.226 77 P CA 0.072 63.214 63.100 0.070 0.000 0.765 77 P CB 0.939 32.670 31.700 0.052 0.000 0.835 78 L N 3.538 124.935 121.223 0.291 0.000 1.989 78 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 78 L C 0.850 177.759 176.870 0.065 0.000 1.071 78 L CA 1.852 56.850 54.840 0.264 0.000 0.749 78 L CB -0.394 41.706 42.059 0.069 0.000 0.890 78 L HN 0.565 nan 8.230 nan 0.000 0.431 79 H N -1.268 117.968 119.070 0.278 0.000 2.770 79 H HA 0.124 4.680 4.556 0.000 0.000 0.315 79 H C 0.307 175.803 175.328 0.280 0.000 1.127 79 H CA -0.196 56.040 56.048 0.314 0.000 1.155 79 H CB -0.082 29.990 29.762 0.517 0.000 1.397 79 H HN 0.031 nan 8.280 nan 0.000 0.538 80 S N 1.544 117.411 115.700 0.279 0.000 2.481 80 S HA 0.067 4.537 4.470 -0.000 0.000 0.276 80 S C -1.303 173.419 174.600 0.203 0.000 1.247 80 S CA -1.428 56.917 58.200 0.241 0.000 1.053 80 S CB 0.679 64.026 63.200 0.245 0.000 0.925 80 S HN 0.205 nan 8.310 nan 0.000 0.491 81 P HA -0.071 nan 4.420 nan 0.000 0.221 81 P C 1.002 178.335 177.300 0.055 0.000 1.145 81 P CA 0.979 64.151 63.100 0.120 0.000 0.795 81 P CB 0.094 31.864 31.700 0.117 0.000 0.775 82 L N -1.592 119.656 121.223 0.043 0.000 2.395 82 L HA 0.036 4.376 4.340 -0.000 0.000 0.218 82 L C 1.072 177.904 176.870 -0.064 0.000 1.130 82 L CA 0.257 55.021 54.840 -0.127 0.000 0.826 82 L CB -0.502 41.327 42.059 -0.383 0.000 0.941 82 L HN -0.047 nan 8.230 nan 0.000 0.451 83 I N 0.970 121.621 120.570 0.134 0.000 2.389 83 I HA -0.074 4.096 4.170 -0.000 0.000 0.295 83 I C 1.285 177.423 176.117 0.034 0.000 1.117 83 I CA -0.174 61.203 61.300 0.127 0.000 1.317 83 I CB 0.914 38.961 38.000 0.077 0.000 1.431 83 I HN 0.165 nan 8.210 nan 0.000 0.521 84 Q N 7.034 126.839 119.800 0.009 0.000 1.917 84 Q HA -0.052 4.288 4.340 -0.000 0.000 0.205 84 Q C -0.198 175.793 176.000 -0.016 0.000 0.988 84 Q CA 1.937 57.734 55.803 -0.010 0.000 0.851 84 Q CB 0.285 29.013 28.738 -0.016 0.000 0.916 84 Q HN 0.545 nan 8.270 nan 0.000 0.424 85 K N 0.250 120.633 120.400 -0.029 0.000 2.601 85 K HA 0.345 4.665 4.320 -0.000 0.000 0.249 85 K C -1.397 175.159 176.600 -0.074 0.000 0.966 85 K CA -0.436 55.825 56.287 -0.044 0.000 0.827 85 K CB 2.031 34.511 32.500 -0.034 0.000 1.178 85 K HN 0.264 nan 8.250 nan 0.000 0.437 86 I N 3.287 123.789 120.570 -0.113 0.000 2.297 86 I HA 0.235 4.405 4.170 -0.000 0.000 0.291 86 I C -1.244 174.767 176.117 -0.178 0.000 1.033 86 I CA -0.108 61.084 61.300 -0.180 0.000 1.253 86 I CB 0.547 38.373 38.000 -0.290 0.000 1.396 86 I HN 0.633 nan 8.210 nan 0.000 0.476 87 D N 7.720 128.039 120.400 -0.135 0.000 2.349 87 D HA 0.298 4.938 4.640 -0.000 0.000 0.232 87 D C 0.295 176.531 176.300 -0.106 0.000 1.071 87 D CA -0.328 53.611 54.000 -0.102 0.000 0.832 87 D CB 1.895 42.660 40.800 -0.058 0.000 1.086 87 D HN 0.449 nan 8.370 nan 0.000 0.504 88 I N 2.636 123.142 120.570 -0.106 0.000 3.112 88 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 88 I C 0.667 176.762 176.117 -0.036 0.000 1.227 88 I CA 0.599 61.856 61.300 -0.072 0.000 1.369 88 I CB 1.199 39.173 38.000 -0.043 0.000 1.376 88 I HN 0.278 nan 8.210 nan 0.000 0.608 89 V N 3.224 123.128 119.914 -0.017 0.000 3.213 89 V HA 0.405 4.525 4.120 -0.000 0.000 0.260 89 V C -0.671 175.424 176.094 0.002 0.000 1.663 89 V CA 0.732 63.028 62.300 -0.008 0.000 1.026 89 V CB 0.047 31.866 31.823 -0.006 0.000 0.874 89 V HN 0.920 nan 8.190 nan 0.000 0.410 90 Q N 0.990 120.795 119.800 0.009 0.000 2.541 90 Q HA 0.466 4.806 4.340 -0.000 0.000 0.259 90 Q C -1.471 174.544 176.000 0.024 0.000 0.974 90 Q CA -0.315 55.497 55.803 0.014 0.000 0.955 90 Q CB 1.507 30.253 28.738 0.013 0.000 1.517 90 Q HN 0.484 nan 8.270 nan 0.000 0.412 91 R N 1.290 121.805 120.500 0.024 0.000 2.711 91 R HA 0.939 5.279 4.340 -0.000 0.000 0.284 91 R C -0.392 175.923 176.300 0.026 0.000 0.968 91 R CA -0.717 55.401 56.100 0.030 0.000 0.924 91 R CB 2.206 32.524 30.300 0.030 0.000 1.162 91 R HN 0.735 nan 8.270 nan 0.000 0.465 92 G N 0.782 109.599 108.800 0.028 0.000 2.694 92 G HA2 0.356 4.316 3.960 -0.000 0.000 0.290 92 G HA3 0.356 4.316 3.960 -0.000 0.000 0.290 92 G C -1.409 173.509 174.900 0.029 0.000 1.386 92 G CA -0.888 44.229 45.100 0.028 0.000 0.872 92 G HN 0.324 nan 8.290 nan 0.000 0.475 93 R N 0.474 120.994 120.500 0.033 0.000 2.446 93 R HA 0.445 4.785 4.340 -0.000 0.000 0.325 93 R C 1.224 177.551 176.300 0.046 0.000 0.997 93 R CA 0.928 57.048 56.100 0.034 0.000 1.010 93 R CB 0.407 30.727 30.300 0.034 0.000 0.946 93 R HN 0.600 nan 8.270 nan 0.000 0.422 94 A N 4.268 127.111 122.820 0.037 0.000 1.826 94 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 94 A C 1.207 178.832 177.584 0.068 0.000 1.212 94 A CA 1.280 53.344 52.037 0.045 0.000 0.605 94 A CB -0.264 18.748 19.000 0.021 0.000 0.861 94 A HN 0.822 nan 8.150 nan 0.000 0.447 95 R N -2.114 118.414 120.500 0.047 0.000 3.994 95 R HA -0.178 4.162 4.340 -0.000 0.000 0.403 95 R C 0.091 176.424 176.300 0.056 0.000 1.126 95 R CA 1.770 57.896 56.100 0.043 0.000 1.143 95 R CB -1.684 28.641 30.300 0.041 0.000 1.695 95 R HN 0.833 nan 8.270 nan 0.000 0.555 96 R N -2.845 117.696 120.500 0.068 0.000 2.824 96 R HA 0.546 4.886 4.340 -0.000 0.000 0.267 96 R C -0.048 176.285 176.300 0.056 0.000 1.035 96 R CA 0.108 56.259 56.100 0.085 0.000 0.887 96 R CB 0.155 30.559 30.300 0.174 0.000 1.262 96 R HN 0.031 nan 8.270 nan 0.000 0.487 97 A N 2.358 125.205 122.820 0.045 0.000 1.849 97 A HA 0.267 4.587 4.320 -0.000 0.000 0.214 97 A C -0.159 177.412 177.584 -0.022 0.000 1.269 97 A CA 0.855 52.898 52.037 0.010 0.000 0.605 97 A CB -0.258 18.752 19.000 0.017 0.000 0.937 97 A HN 0.450 nan 8.150 nan 0.000 0.461 98 K N 0.348 120.747 120.400 -0.002 0.000 2.258 98 K HA 0.479 4.799 4.320 -0.000 0.000 0.284 98 K C -1.190 175.345 176.600 -0.107 0.000 1.051 98 K CA 0.024 56.242 56.287 -0.115 0.000 0.923 98 K CB 1.027 33.567 32.500 0.067 0.000 1.046 98 K HN 0.363 nan 8.250 nan 0.000 0.474 99 L N 1.263 122.271 121.223 -0.358 0.000 2.678 99 L HA 0.367 4.707 4.340 -0.000 0.000 0.250 99 L C -0.573 175.955 176.870 -0.569 0.000 1.455 99 L CA -0.377 54.260 54.840 -0.338 0.000 0.823 99 L CB -0.249 41.588 42.059 -0.369 0.000 1.107 99 L HN 0.502 nan 8.230 nan 0.000 0.514 100 Y N -0.178 120.018 120.300 -0.174 0.000 2.509 100 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 100 Y C 2.052 177.855 175.900 -0.161 0.000 1.133 100 Y CA 0.546 58.555 58.100 -0.150 0.000 1.283 100 Y CB -0.903 37.532 38.460 -0.042 0.000 1.001 100 Y HN 0.568 nan 8.280 nan 0.000 0.555 101 F N 0.591 120.639 119.950 0.164 0.000 2.346 101 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 101 F C 1.811 177.651 175.800 0.067 0.000 1.070 101 F CA 0.685 58.744 58.000 0.098 0.000 1.407 101 F CB -1.396 37.646 39.000 0.070 0.000 1.072 101 F HN 0.176 nan 8.300 nan 0.000 0.543 102 I N -0.323 120.001 120.570 -0.410 0.000 2.756 102 I HA -0.077 4.093 4.170 -0.000 0.000 0.262 102 I C 2.233 178.327 176.117 -0.038 0.000 1.225 102 I CA 0.900 62.078 61.300 -0.204 0.000 1.472 102 I CB -0.486 37.313 38.000 -0.335 0.000 1.094 102 I HN 0.035 nan 8.210 nan 0.000 0.454 103 R N 1.281 121.779 120.500 -0.003 0.000 2.148 103 R HA -0.022 4.318 4.340 -0.000 0.000 0.227 103 R C 1.712 178.041 176.300 0.050 0.000 1.103 103 R CA 1.363 57.482 56.100 0.031 0.000 0.983 103 R CB -0.465 29.869 30.300 0.056 0.000 0.874 103 R HN 0.518 nan 8.270 nan 0.000 0.451 104 N N 0.193 118.941 118.700 0.080 0.000 2.333 104 N HA -0.014 4.726 4.740 -0.000 0.000 0.178 104 N C 0.483 176.037 175.510 0.074 0.000 1.018 104 N CA 0.863 53.961 53.050 0.079 0.000 0.882 104 N CB 0.458 39.005 38.487 0.101 0.000 0.984 104 N HN 0.151 nan 8.380 nan 0.000 0.434 105 L N 1.544 122.822 121.223 0.091 0.000 2.678 105 L HA 0.209 4.549 4.340 -0.000 0.000 0.250 105 L C -0.395 176.514 176.870 0.065 0.000 1.455 105 L CA -0.346 54.542 54.840 0.080 0.000 0.823 105 L CB 0.657 42.778 42.059 0.103 0.000 1.107 105 L HN -0.052 nan 8.230 nan 0.000 0.514 106 S N -0.444 115.282 115.700 0.043 0.000 2.423 106 S HA 0.515 4.985 4.470 -0.000 0.000 0.302 106 S C -0.423 174.194 174.600 0.028 0.000 1.143 106 S CA -0.502 57.715 58.200 0.028 0.000 1.080 106 S CB 0.277 63.488 63.200 0.017 0.000 1.081 106 S HN 0.599 nan 8.310 nan 0.000 0.522 107 D N 2.337 122.755 120.400 0.031 0.000 3.213 107 D HA 0.157 4.797 4.640 -0.000 0.000 0.357 107 D C 0.521 176.838 176.300 0.029 0.000 1.446 107 D CA -0.895 53.122 54.000 0.028 0.000 0.893 107 D CB -0.135 40.682 40.800 0.029 0.000 1.466 107 D HN 0.358 nan 8.370 nan 0.000 0.541 108 R N 0.056 120.572 120.500 0.026 0.000 2.285 108 R HA 0.139 4.479 4.340 -0.000 0.000 0.213 108 R C 1.116 177.435 176.300 0.031 0.000 1.068 108 R CA 1.399 57.514 56.100 0.025 0.000 1.004 108 R CB -0.626 29.686 30.300 0.020 0.000 0.873 108 R HN 0.483 nan 8.270 nan 0.000 0.467 109 E N 0.282 120.505 120.200 0.038 0.000 2.152 109 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 109 E C 1.491 178.130 176.600 0.066 0.000 0.983 109 E CA 0.670 57.098 56.400 0.047 0.000 0.818 109 E CB -0.080 29.649 29.700 0.048 0.000 0.758 109 E HN 0.245 nan 8.360 nan 0.000 0.467 110 I N 1.728 122.338 120.570 0.068 0.000 2.286 110 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 110 I C 2.050 178.206 176.117 0.065 0.000 1.115 110 I CA 1.376 62.724 61.300 0.080 0.000 1.392 110 I CB -0.050 37.980 38.000 0.051 0.000 1.065 110 I HN -0.024 nan 8.210 nan 0.000 0.418 111 R N 0.272 120.799 120.500 0.046 0.000 2.066 111 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 111 R C 2.077 178.401 176.300 0.040 0.000 1.131 111 R CA 1.625 57.747 56.100 0.037 0.000 0.955 111 R CB -0.663 29.653 30.300 0.027 0.000 0.851 111 R HN 0.364 nan 8.270 nan 0.000 0.432 112 R N 1.012 121.536 120.500 0.039 0.000 2.307 112 R HA 0.031 4.371 4.340 -0.000 0.000 0.199 112 R C 1.623 177.948 176.300 0.043 0.000 1.000 112 R CA 1.165 57.286 56.100 0.035 0.000 1.023 112 R CB -0.036 30.280 30.300 0.027 0.000 0.908 112 R HN 0.022 nan 8.270 nan 0.000 0.473 113 K N 0.422 120.861 120.400 0.065 0.000 2.242 113 K HA 0.265 4.585 4.320 -0.000 0.000 0.200 113 K C 0.012 176.674 176.600 0.103 0.000 1.050 113 K CA 0.508 56.847 56.287 0.088 0.000 0.981 113 K CB 0.480 33.068 32.500 0.146 0.000 0.795 113 K HN 0.198 nan 8.250 nan 0.000 0.477 114 L N 3.584 124.864 121.223 0.094 0.000 2.353 114 L HA 0.329 4.669 4.340 -0.000 0.000 0.269 114 L C 0.119 177.019 176.870 0.050 0.000 1.085 114 L CA -0.897 53.989 54.840 0.077 0.000 0.938 114 L CB 0.701 42.800 42.059 0.066 0.000 1.312 114 L HN 0.114 nan 8.230 nan 0.000 0.429 115 R N 2.014 122.540 120.500 0.044 0.000 3.372 115 R HA 0.366 4.706 4.340 -0.000 0.000 0.245 115 R C 0.191 176.508 176.300 0.028 0.000 1.061 115 R CA -0.210 55.909 56.100 0.031 0.000 1.113 115 R CB 0.030 30.346 30.300 0.026 0.000 0.921 115 R HN 0.485 nan 8.270 nan 0.000 0.485 116 A N 1.020 123.853 122.820 0.022 0.000 2.311 116 A HA 0.163 4.483 4.320 -0.000 0.000 0.306 116 A C -0.871 176.724 177.584 0.018 0.000 1.189 116 A CA -0.671 51.378 52.037 0.020 0.000 0.791 116 A CB 0.836 19.846 19.000 0.017 0.000 1.172 116 A HN 0.511 nan 8.150 nan 0.000 0.481 117 D N 2.397 122.808 120.400 0.019 0.000 2.482 117 D HA 0.071 4.711 4.640 -0.000 0.000 0.244 117 D C 1.419 177.727 176.300 0.013 0.000 1.242 117 D CA 0.259 54.269 54.000 0.016 0.000 1.097 117 D CB 0.036 40.846 40.800 0.017 0.000 1.109 117 D HN 0.547 nan 8.370 nan 0.000 0.510 118 R N 2.215 122.722 120.500 0.012 0.000 2.139 118 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 118 R C 1.976 178.281 176.300 0.009 0.000 1.145 118 R CA 1.007 57.113 56.100 0.010 0.000 0.976 118 R CB 0.012 30.317 30.300 0.009 0.000 0.866 118 R HN 0.372 nan 8.270 nan 0.000 0.449 119 K N 1.356 121.762 120.400 0.009 0.000 1.977 119 K HA -0.209 4.111 4.320 -0.000 0.000 0.218 119 K C 2.031 178.636 176.600 0.008 0.000 1.051 119 K CA 1.688 57.980 56.287 0.008 0.000 0.953 119 K CB -0.060 32.444 32.500 0.007 0.000 0.727 119 K HN 0.114 nan 8.250 nan 0.000 0.445 120 R N 0.330 120.836 120.500 0.010 0.000 2.120 120 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 120 R C 2.429 178.736 176.300 0.011 0.000 1.123 120 R CA 1.351 57.457 56.100 0.011 0.000 0.975 120 R CB -0.339 29.968 30.300 0.013 0.000 0.866 120 R HN 0.351 nan 8.270 nan 0.000 0.446 121 I N 1.019 121.596 120.570 0.011 0.000 2.163 121 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 121 I C 1.527 177.649 176.117 0.008 0.000 1.085 121 I CA 1.403 62.709 61.300 0.010 0.000 1.347 121 I CB -0.357 37.649 38.000 0.010 0.000 1.044 121 I HN 0.083 nan 8.210 nan 0.000 0.408 122 D N 1.116 121.521 120.400 0.007 0.000 2.084 122 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 122 D C 2.192 178.495 176.300 0.006 0.000 0.990 122 D CA 1.271 55.275 54.000 0.006 0.000 0.826 122 D CB -0.204 40.599 40.800 0.006 0.000 0.971 122 D HN 0.242 nan 8.370 nan 0.000 0.453 123 K N 0.301 120.705 120.400 0.007 0.000 2.152 123 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 123 K C 1.450 178.054 176.600 0.007 0.000 1.048 123 K CA 1.183 57.474 56.287 0.006 0.000 0.933 123 K CB -0.014 32.490 32.500 0.007 0.000 0.721 123 K HN 0.148 nan 8.250 nan 0.000 0.447 124 D N 0.299 120.703 120.400 0.008 0.000 2.077 124 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 124 D C 2.014 178.317 176.300 0.005 0.000 0.983 124 D CA 0.996 55.000 54.000 0.007 0.000 0.841 124 D CB -0.100 40.705 40.800 0.009 0.000 0.992 124 D HN -0.006 nan 8.370 nan 0.000 0.450 125 R N 0.932 121.434 120.500 0.005 0.000 2.105 125 R HA -0.011 4.329 4.340 -0.000 0.000 0.239 125 R C 2.067 178.368 176.300 0.003 0.000 1.135 125 R CA 1.096 57.198 56.100 0.003 0.000 0.967 125 R CB -1.103 29.200 30.300 0.003 0.000 0.861 125 R HN 0.194 nan 8.270 nan 0.000 0.442 126 A N 1.363 124.186 122.820 0.004 0.000 1.832 126 A HA 0.005 4.325 4.320 -0.000 0.000 0.214 126 A C 2.384 179.970 177.584 0.003 0.000 1.200 126 A CA 1.787 53.826 52.037 0.003 0.000 0.610 126 A CB -0.877 18.125 19.000 0.004 0.000 0.842 126 A HN 0.324 nan 8.150 nan 0.000 0.444 127 A N -0.575 122.247 122.820 0.004 0.000 2.070 127 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 127 A C 1.865 179.451 177.584 0.003 0.000 1.159 127 A CA 1.658 53.697 52.037 0.004 0.000 0.656 127 A CB -0.461 18.541 19.000 0.005 0.000 0.800 127 A HN 0.690 nan 8.150 nan 0.000 0.453 128 E N -0.452 119.749 120.200 0.002 0.000 2.008 128 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 128 E C 2.287 178.887 176.600 0.001 0.000 0.986 128 E CA 0.966 57.367 56.400 0.001 0.000 0.807 128 E CB -0.157 29.544 29.700 0.000 0.000 0.766 128 E HN 0.552 nan 8.360 nan 0.000 0.450 129 R N 0.472 120.972 120.500 0.001 0.000 2.148 129 R HA 0.001 4.341 4.340 -0.000 0.000 0.227 129 R C 2.181 178.482 176.300 0.001 0.000 1.103 129 R CA 0.860 56.960 56.100 0.001 0.000 0.983 129 R CB -0.123 30.177 30.300 0.001 0.000 0.874 129 R HN 0.093 nan 8.270 nan 0.000 0.451 130 A N 1.273 124.094 122.820 0.001 0.000 1.898 130 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 130 A C 2.288 179.872 177.584 0.001 0.000 1.183 130 A CA 1.246 53.284 52.037 0.001 0.000 0.622 130 A CB -0.364 18.637 19.000 0.002 0.000 0.824 130 A HN 0.331 nan 8.150 nan 0.000 0.444 131 A N -0.326 122.495 122.820 0.002 0.000 2.119 131 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 131 A C 2.001 179.585 177.584 0.001 0.000 1.153 131 A CA 1.402 53.440 52.037 0.001 0.000 0.692 131 A CB -0.296 18.706 19.000 0.002 0.000 0.799 131 A HN 0.524 nan 8.150 nan 0.000 0.458 132 K N 0.001 120.401 120.400 0.000 0.000 2.001 132 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 132 K C 1.804 178.404 176.600 0.000 0.000 1.048 132 K CA 1.652 57.939 56.287 -0.000 0.000 0.932 132 K CB -0.190 32.310 32.500 -0.000 0.000 0.715 132 K HN 0.603 nan 8.250 nan 0.000 0.437 133 E N 0.570 120.770 120.200 0.000 0.000 2.204 133 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 133 E C 1.833 178.433 176.600 0.000 0.000 0.990 133 E CA 0.767 57.167 56.400 0.000 0.000 0.821 133 E CB 0.102 29.802 29.700 0.000 0.000 0.750 133 E HN 0.257 nan 8.360 nan 0.000 0.477 134 E N 0.379 120.579 120.200 0.001 0.000 2.158 134 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 134 E C 2.261 178.862 176.600 0.000 0.000 0.982 134 E CA 0.549 56.950 56.400 0.001 0.000 0.823 134 E CB 0.033 29.734 29.700 0.001 0.000 0.766 134 E HN 0.137 nan 8.360 nan 0.000 0.468 135 V N 1.641 121.555 119.914 0.000 0.000 2.719 135 V HA -0.208 3.912 4.120 -0.000 0.000 0.252 135 V C 2.263 178.357 176.094 -0.000 0.000 1.065 135 V CA 1.291 63.592 62.300 0.000 0.000 1.086 135 V CB -0.420 31.403 31.823 -0.000 0.000 0.700 135 V HN 0.204 nan 8.190 nan 0.000 0.467 136 Q N 0.082 119.882 119.800 -0.000 0.000 1.942 136 Q HA -0.130 4.210 4.340 -0.000 0.000 0.203 136 Q C 1.043 177.043 176.000 -0.000 0.000 0.987 136 Q CA 1.152 56.955 55.803 -0.000 0.000 0.844 136 Q CB -0.131 28.607 28.738 -0.000 0.000 0.911 136 Q HN 0.407 nan 8.270 nan 0.000 0.423 137 K N 0.000 120.400 120.400 -0.000 0.000 2.780 137 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 137 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 137 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543