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 2wdm_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 6 T N 0.971 115.525 114.554 -0.001 0.000 2.868 6 T HA 0.242 4.592 4.350 -0.000 0.000 0.292 6 T C 1.473 176.172 174.700 -0.001 0.000 1.028 6 T CA -0.549 61.551 62.100 -0.001 0.000 1.059 6 T CB 0.287 69.155 68.868 -0.001 0.000 0.991 6 T HN 0.247 nan 8.240 nan 0.000 0.531 7 I N 3.128 123.698 120.570 -0.001 0.000 2.142 7 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 7 I C 2.699 178.816 176.117 -0.001 0.000 1.078 7 I CA 1.429 62.729 61.300 -0.001 0.000 1.343 7 I CB -1.504 36.496 38.000 -0.001 0.000 1.046 7 I HN 0.792 nan 8.210 nan 0.000 0.405 8 N N 1.026 119.726 118.700 -0.000 0.000 2.132 8 N HA -0.258 4.482 4.740 -0.000 0.000 0.191 8 N C 1.836 177.346 175.510 -0.000 0.000 1.015 8 N CA 1.667 54.716 53.050 -0.000 0.000 0.864 8 N CB 0.024 38.510 38.487 -0.000 0.000 1.006 8 N HN 0.518 nan 8.380 nan 0.000 0.430 9 Q N 0.107 119.907 119.800 -0.000 0.000 2.079 9 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 9 Q C 2.376 178.375 176.000 -0.000 0.000 0.974 9 Q CA 0.892 56.695 55.803 -0.000 0.000 0.840 9 Q CB 0.034 28.772 28.738 -0.000 0.000 0.898 9 Q HN 0.405 nan 8.270 nan 0.000 0.430 10 L N -0.119 121.103 121.223 -0.001 0.000 2.046 10 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 10 L C 2.325 179.195 176.870 -0.001 0.000 1.077 10 L CA 0.755 55.594 54.840 -0.001 0.000 0.747 10 L CB -0.463 41.595 42.059 -0.001 0.000 0.896 10 L HN 0.136 nan 8.230 nan 0.000 0.432 11 V N -0.059 119.855 119.914 -0.000 0.000 2.282 11 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 11 V C 2.543 178.637 176.094 -0.000 0.000 1.057 11 V CA 1.829 64.129 62.300 -0.000 0.000 1.032 11 V CB -0.635 31.188 31.823 -0.000 0.000 0.645 11 V HN 0.450 nan 8.190 nan 0.000 0.447 12 R N 0.028 120.528 120.500 -0.000 0.000 2.104 12 R HA -0.065 4.275 4.340 -0.000 0.000 0.208 12 R C 2.384 178.684 176.300 -0.000 0.000 1.168 12 R CA 1.090 57.190 56.100 -0.000 0.000 0.950 12 R CB -0.623 29.677 30.300 -0.000 0.000 0.778 12 R HN 0.199 nan 8.270 nan 0.000 0.482 13 K N 0.016 120.416 120.400 -0.000 0.000 2.034 13 K HA -0.105 4.215 4.320 -0.000 0.000 0.214 13 K C 0.905 177.505 176.600 -0.000 0.000 1.051 13 K CA 1.552 57.839 56.287 -0.000 0.000 0.931 13 K CB -0.795 31.705 32.500 -0.000 0.000 0.715 13 K HN 0.647 nan 8.250 nan 0.000 0.446 14 G N -0.569 108.231 108.800 -0.000 0.000 2.760 14 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.246 14 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.246 14 G C -1.102 173.798 174.900 -0.001 0.000 1.359 14 G CA -0.468 44.632 45.100 -0.001 0.000 0.861 14 G HN 0.103 nan 8.290 nan 0.000 0.541 15 R N 0.545 121.044 120.500 -0.001 0.000 2.457 15 R HA 0.482 4.822 4.340 -0.000 0.000 0.284 15 R C 0.426 176.725 176.300 -0.001 0.000 1.024 15 R CA -0.545 55.555 56.100 -0.001 0.000 1.025 15 R CB 1.389 31.688 30.300 -0.001 0.000 1.063 15 R HN 0.806 nan 8.270 nan 0.000 0.493 16 E N 2.166 122.365 120.200 -0.001 0.000 2.175 16 E HA 0.116 4.466 4.350 -0.000 0.000 0.278 16 E C -0.585 176.014 176.600 -0.001 0.000 0.969 16 E CA -0.726 55.674 56.400 -0.001 0.000 0.796 16 E CB 1.014 30.713 29.700 -0.001 0.000 1.104 16 E HN 0.007 nan 8.360 nan 0.000 0.395 17 K N 3.223 123.622 120.400 -0.001 0.000 2.382 17 K HA 0.017 4.337 4.320 -0.000 0.000 0.275 17 K C 1.052 177.651 176.600 -0.001 0.000 1.009 17 K CA 0.171 56.458 56.287 -0.001 0.000 0.970 17 K CB 1.382 33.881 32.500 -0.001 0.000 0.934 17 K HN 0.548 nan 8.250 nan 0.000 0.479 18 V N 1.884 121.796 119.914 -0.002 0.000 2.221 18 V HA 0.004 4.124 4.120 -0.000 0.000 0.242 18 V C 0.711 176.804 176.094 -0.002 0.000 1.041 18 V CA 1.010 63.309 62.300 -0.002 0.000 0.995 18 V CB -0.686 31.135 31.823 -0.003 0.000 0.635 18 V HN 1.059 nan 8.190 nan 0.000 0.448 19 R N 1.219 121.718 120.500 -0.002 0.000 1.282 19 R HA -0.151 4.189 4.340 -0.000 0.000 0.415 19 R C -0.439 175.860 176.300 -0.002 0.000 1.333 19 R CA 0.889 56.988 56.100 -0.001 0.000 1.160 19 R CB -0.527 29.773 30.300 0.000 0.000 3.395 19 R HN 0.960 nan 8.270 nan 0.000 0.494 20 K N 3.105 123.503 120.400 -0.002 0.000 2.221 20 K HA 0.566 4.886 4.320 -0.000 0.000 0.243 20 K C -0.947 175.652 176.600 -0.001 0.000 0.968 20 K CA -1.225 55.060 56.287 -0.003 0.000 0.846 20 K CB 1.414 33.910 32.500 -0.006 0.000 1.141 20 K HN 0.231 nan 8.250 nan 0.000 0.434 21 K N 0.770 121.169 120.400 -0.002 0.000 2.205 21 K HA 0.108 4.428 4.320 -0.000 0.000 0.279 21 K C -0.274 176.326 176.600 -0.001 0.000 1.027 21 K CA -0.384 55.904 56.287 0.002 0.000 0.932 21 K CB 1.663 34.164 32.500 0.002 0.000 1.032 21 K HN 0.624 nan 8.250 nan 0.000 0.466 22 S N 3.042 118.746 115.700 0.006 0.000 2.962 22 S HA -0.039 4.431 4.470 -0.000 0.000 0.320 22 S C 1.115 175.712 174.600 -0.005 0.000 1.186 22 S CA -0.132 58.070 58.200 0.004 0.000 1.180 22 S CB -0.456 62.755 63.200 0.018 0.000 1.491 22 S HN 0.638 nan 8.310 nan 0.000 0.556 23 K N 3.127 123.513 120.400 -0.023 0.000 2.397 23 K HA -0.138 4.181 4.320 -0.000 0.000 0.202 23 K C -0.220 176.331 176.600 -0.082 0.000 1.043 23 K CA 1.118 57.377 56.287 -0.046 0.000 0.934 23 K CB 0.014 32.483 32.500 -0.051 0.000 0.743 23 K HN 0.501 nan 8.250 nan 0.000 0.485 24 V N 1.701 121.580 119.914 -0.059 0.000 2.674 24 V HA 0.142 4.262 4.120 -0.000 0.000 0.279 24 V C -2.571 173.582 176.094 0.098 0.000 1.051 24 V CA -1.150 61.096 62.300 -0.091 0.000 0.912 24 V CB 2.081 33.775 31.823 -0.215 0.000 1.044 24 V HN 0.101 nan 8.190 nan 0.000 0.464 25 P HA 0.205 nan 4.420 nan 0.000 0.220 25 P C 0.546 177.977 177.300 0.218 0.000 1.806 25 P CA -0.127 63.091 63.100 0.198 0.000 0.976 25 P CB 0.770 32.581 31.700 0.186 0.000 1.952 26 A N 2.924 125.903 122.820 0.265 0.000 2.215 26 A HA 0.147 4.467 4.320 -0.000 0.000 0.208 26 A C 0.598 178.123 177.584 -0.099 0.000 1.296 26 A CA 0.096 52.174 52.037 0.069 0.000 0.918 26 A CB -0.796 18.301 19.000 0.162 0.000 0.806 26 A HN 0.373 nan 8.150 nan 0.000 0.490 27 L N -2.505 118.651 121.223 -0.112 0.000 0.595 27 L HA -0.203 4.137 4.340 -0.000 0.000 0.356 27 L C 0.962 177.783 176.870 -0.081 0.000 1.004 27 L CA 1.170 55.912 54.840 -0.163 0.000 1.223 27 L CB -1.617 40.255 42.059 -0.311 0.000 0.049 27 L HN 0.770 nan 8.230 nan 0.000 0.097 28 K N 0.559 120.926 120.400 -0.056 0.000 3.184 28 K HA -0.321 3.999 4.320 -0.000 0.000 0.301 28 K C 1.178 177.760 176.600 -0.030 0.000 1.170 28 K CA 1.734 58.001 56.287 -0.035 0.000 0.897 28 K CB -1.340 31.138 32.500 -0.037 0.000 1.218 28 K HN 1.576 nan 8.250 nan 0.000 0.441 29 G N 0.057 108.842 108.800 -0.025 0.000 2.205 29 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.269 29 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.269 29 G C 0.344 175.213 174.900 -0.052 0.000 0.977 29 G CA 0.782 45.866 45.100 -0.026 0.000 0.652 29 G HN 0.963 nan 8.290 nan 0.000 0.539 30 A N 0.593 123.382 122.820 -0.052 0.000 2.580 30 A HA 0.464 4.784 4.320 -0.000 0.000 0.244 30 A C 0.204 177.714 177.584 -0.124 0.000 1.045 30 A CA 0.494 52.492 52.037 -0.064 0.000 0.761 30 A CB 0.134 19.112 19.000 -0.035 0.000 0.962 30 A HN 0.224 nan 8.150 nan 0.000 0.512 31 P HA -0.161 nan 4.420 nan 0.000 0.219 31 P C -0.103 176.716 177.300 -0.802 0.000 1.158 31 P CA 1.568 64.349 63.100 -0.531 0.000 0.895 31 P CB -0.010 31.385 31.700 -0.508 0.000 0.792 32 F N -3.637 116.323 119.950 0.016 0.000 2.599 32 F HA 0.592 5.119 4.527 -0.000 0.000 0.311 32 F C 0.356 176.159 175.800 0.004 0.000 1.076 32 F CA -1.049 56.964 58.000 0.022 0.000 0.937 32 F CB 1.557 40.574 39.000 0.030 0.000 1.282 32 F HN -0.503 nan 8.300 nan 0.000 0.460 33 R N 1.373 121.995 120.500 0.204 0.000 2.628 33 R HA 0.544 4.884 4.340 -0.000 0.000 0.288 33 R C -1.325 175.009 176.300 0.058 0.000 0.980 33 R CA -0.697 55.438 56.100 0.058 0.000 0.891 33 R CB 1.729 31.988 30.300 -0.068 0.000 1.188 33 R HN 0.739 nan 8.270 nan 0.000 0.450 34 R N 2.478 122.993 120.500 0.026 0.000 2.393 34 R HA 0.688 5.028 4.340 -0.000 0.000 0.310 34 R C -0.894 175.356 176.300 -0.083 0.000 0.968 34 R CA -0.357 55.738 56.100 -0.009 0.000 0.867 34 R CB 1.445 31.716 30.300 -0.049 0.000 1.124 34 R HN 0.850 nan 8.270 nan 0.000 0.450 35 G N 1.362 110.106 108.800 -0.093 0.000 2.870 35 G HA2 0.494 4.454 3.960 -0.000 0.000 0.299 35 G HA3 0.494 4.454 3.960 -0.000 0.000 0.299 35 G C -1.706 173.130 174.900 -0.108 0.000 1.324 35 G CA -0.400 44.640 45.100 -0.100 0.000 0.808 35 G HN 0.397 nan 8.290 nan 0.000 0.535 36 V N 0.421 120.274 119.914 -0.101 0.000 2.525 36 V HA 0.289 4.409 4.120 -0.000 0.000 0.299 36 V C 0.420 176.443 176.094 -0.118 0.000 1.034 36 V CA -1.007 61.225 62.300 -0.112 0.000 0.863 36 V CB 0.997 32.744 31.823 -0.126 0.000 0.999 36 V HN 1.159 nan 8.190 nan 0.000 0.423 37 C N 1.936 121.171 119.300 -0.109 0.000 2.590 37 C HA 0.258 4.718 4.460 -0.000 0.000 0.411 37 C C 1.957 176.859 174.990 -0.146 0.000 1.420 37 C CA 0.605 59.558 59.018 -0.108 0.000 1.643 37 C CB -0.505 27.175 27.740 -0.101 0.000 2.528 37 C HN 1.004 nan 8.230 nan 0.000 0.606 38 T N 1.879 116.357 114.554 -0.126 0.000 2.939 38 T HA 0.093 4.443 4.350 -0.000 0.000 0.254 38 T C 0.446 175.086 174.700 -0.101 0.000 1.041 38 T CA 0.964 62.977 62.100 -0.144 0.000 1.142 38 T CB 0.012 68.820 68.868 -0.099 0.000 0.874 38 T HN 0.699 nan 8.240 nan 0.000 0.452 39 V N 2.183 122.055 119.914 -0.070 0.000 2.569 39 V HA 0.473 4.593 4.120 -0.000 0.000 0.301 39 V C -0.668 175.394 176.094 -0.053 0.000 1.044 39 V CA -0.936 61.335 62.300 -0.048 0.000 0.874 39 V CB 2.059 33.866 31.823 -0.027 0.000 1.002 39 V HN 0.088 nan 8.190 nan 0.000 0.424 40 V N 5.724 125.601 119.914 -0.061 0.000 2.218 40 V HA 0.442 4.562 4.120 -0.000 0.000 0.261 40 V C 0.408 176.477 176.094 -0.042 0.000 1.142 40 V CA -0.266 61.982 62.300 -0.087 0.000 0.965 40 V CB 0.333 32.063 31.823 -0.154 0.000 1.190 40 V HN 0.766 nan 8.190 nan 0.000 0.478 41 R N 1.963 122.451 120.500 -0.019 0.000 2.828 41 R HA 0.610 4.950 4.340 -0.000 0.000 0.264 41 R C -0.249 176.065 176.300 0.022 0.000 1.022 41 R CA -0.334 55.771 56.100 0.008 0.000 1.021 41 R CB 2.227 32.533 30.300 0.009 0.000 1.163 41 R HN 0.536 nan 8.270 nan 0.000 0.494 42 T N 0.503 115.079 114.554 0.035 0.000 2.824 42 T HA 0.508 4.858 4.350 -0.000 0.000 0.280 42 T C -0.178 174.549 174.700 0.044 0.000 0.995 42 T CA -0.535 61.592 62.100 0.046 0.000 1.009 42 T CB 0.893 69.791 68.868 0.049 0.000 0.955 42 T HN 0.416 nan 8.240 nan 0.000 0.452 43 V N 2.357 122.305 119.914 0.056 0.000 3.181 43 V HA 0.954 5.074 4.120 -0.000 0.000 0.314 43 V C 0.032 176.157 176.094 0.051 0.000 1.173 43 V CA -0.442 61.888 62.300 0.049 0.000 1.052 43 V CB 1.620 33.474 31.823 0.051 0.000 1.123 43 V HN 1.174 nan 8.190 nan 0.000 0.454 44 T N 0.574 115.152 114.554 0.039 0.000 2.902 44 T HA 0.697 5.047 4.350 -0.000 0.000 0.283 44 T C -2.192 172.528 174.700 0.032 0.000 1.009 44 T CA -1.615 60.506 62.100 0.035 0.000 1.051 44 T CB 1.258 70.141 68.868 0.026 0.000 0.999 44 T HN 0.945 nan 8.240 nan 0.000 0.474 45 P HA 0.227 nan 4.420 nan 0.000 0.273 45 P C -0.032 177.275 177.300 0.012 0.000 1.250 45 P CA -0.630 62.481 63.100 0.019 0.000 0.793 45 P CB 0.997 32.709 31.700 0.020 0.000 1.011 46 K N 0.393 120.795 120.400 0.004 0.000 2.952 46 K HA 0.029 4.349 4.320 -0.000 0.000 0.323 46 K C 1.654 178.255 176.600 0.002 0.000 1.003 46 K CA -0.379 55.910 56.287 0.002 0.000 1.156 46 K CB -0.144 32.354 32.500 -0.004 0.000 1.339 46 K HN 0.276 nan 8.250 nan 0.000 0.516 47 K N -0.146 120.254 120.400 0.000 0.000 2.126 47 K HA -0.215 4.105 4.320 -0.000 0.000 0.224 47 K C -1.199 175.402 176.600 0.002 0.000 0.816 47 K CA 2.608 58.895 56.287 0.001 0.000 0.984 47 K CB -1.069 31.430 32.500 -0.002 0.000 0.652 47 K HN 0.455 nan 8.250 nan 0.000 0.702 48 P HA 0.271 nan 4.420 nan 0.000 0.274 48 P C -1.347 175.956 177.300 0.005 0.000 1.673 48 P CA -0.090 63.013 63.100 0.003 0.000 1.193 48 P CB 0.334 32.036 31.700 0.002 0.000 1.571 49 N N -0.699 118.004 118.700 0.006 0.000 2.402 49 N HA 0.554 5.294 4.740 -0.000 0.000 0.294 49 N C -1.041 174.476 175.510 0.013 0.000 1.203 49 N CA -0.761 52.295 53.050 0.010 0.000 0.838 49 N CB 1.372 39.864 38.487 0.009 0.000 1.306 49 N HN -0.244 nan 8.380 nan 0.000 0.510 50 S N 0.180 115.890 115.700 0.017 0.000 2.750 50 S HA 0.752 5.222 4.470 -0.000 0.000 0.276 50 S C -1.371 173.244 174.600 0.025 0.000 1.165 50 S CA -0.252 57.960 58.200 0.019 0.000 1.047 50 S CB 0.622 63.832 63.200 0.016 0.000 1.056 50 S HN 0.795 nan 8.310 nan 0.000 0.481 51 A N 3.867 126.706 122.820 0.031 0.000 4.056 51 A HA 0.739 5.059 4.320 -0.000 0.000 0.277 51 A C -2.075 175.535 177.584 0.043 0.000 1.037 51 A CA -0.600 51.460 52.037 0.038 0.000 0.572 51 A CB 0.318 19.347 19.000 0.048 0.000 1.685 51 A HN 0.813 nan 8.150 nan 0.000 0.799 52 L N 0.690 121.945 121.223 0.054 0.000 2.472 52 L HA 0.336 4.676 4.340 -0.000 0.000 0.256 52 L C -0.634 176.285 176.870 0.081 0.000 1.560 52 L CA -0.679 54.195 54.840 0.057 0.000 0.805 52 L CB 1.054 43.138 42.059 0.041 0.000 1.017 52 L HN 0.570 nan 8.230 nan 0.000 0.519 53 R N 1.089 121.663 120.500 0.123 0.000 2.538 53 R HA 0.089 4.429 4.340 -0.000 0.000 0.282 53 R C -0.106 176.278 176.300 0.140 0.000 1.009 53 R CA 0.022 56.249 56.100 0.212 0.000 1.063 53 R CB 0.040 30.556 30.300 0.360 0.000 0.945 53 R HN 0.036 nan 8.270 nan 0.000 0.414 54 K N 2.168 122.583 120.400 0.026 0.000 2.292 54 K HA 0.219 4.539 4.320 -0.000 0.000 0.290 54 K C -0.385 176.131 176.600 -0.140 0.000 1.083 54 K CA -0.099 56.165 56.287 -0.038 0.000 0.918 54 K CB 0.661 33.163 32.500 0.004 0.000 1.089 54 K HN 0.254 nan 8.250 nan 0.000 0.473 55 V N 0.906 120.808 119.914 -0.021 0.000 3.302 55 V HA 0.868 4.988 4.120 -0.000 0.000 0.316 55 V C -0.447 175.620 176.094 -0.046 0.000 1.111 55 V CA -1.094 61.205 62.300 -0.001 0.000 1.029 55 V CB 1.848 33.715 31.823 0.073 0.000 1.170 55 V HN 0.700 nan 8.190 nan 0.000 0.452 56 A N 1.084 123.886 122.820 -0.029 0.000 2.512 56 A HA 0.482 4.802 4.320 -0.000 0.000 0.290 56 A C -0.757 176.812 177.584 -0.025 0.000 1.041 56 A CA -0.763 51.244 52.037 -0.051 0.000 0.911 56 A CB 0.645 19.587 19.000 -0.098 0.000 1.407 56 A HN 0.695 nan 8.150 nan 0.000 0.398 57 K N 0.829 121.217 120.400 -0.022 0.000 2.382 57 K HA 0.501 4.821 4.320 -0.000 0.000 0.275 57 K C -0.535 176.043 176.600 -0.036 0.000 1.009 57 K CA -0.027 56.253 56.287 -0.013 0.000 0.970 57 K CB 1.198 33.691 32.500 -0.012 0.000 0.934 57 K HN 0.379 nan 8.250 nan 0.000 0.479 58 V N 2.763 122.658 119.914 -0.031 0.000 2.686 58 V HA 0.236 4.356 4.120 -0.000 0.000 0.306 58 V C -0.661 175.407 176.094 -0.043 0.000 1.065 58 V CA -0.931 61.338 62.300 -0.052 0.000 0.894 58 V CB 1.794 33.581 31.823 -0.059 0.000 1.004 58 V HN 0.641 nan 8.190 nan 0.000 0.424 59 R N 4.562 125.029 120.500 -0.055 0.000 2.210 59 R HA 0.478 4.818 4.340 -0.000 0.000 0.338 59 R C -0.485 175.791 176.300 -0.040 0.000 1.062 59 R CA -0.220 55.860 56.100 -0.032 0.000 0.902 59 R CB 0.116 30.385 30.300 -0.052 0.000 1.050 59 R HN 0.525 nan 8.270 nan 0.000 0.461 60 L N 2.694 123.906 121.223 -0.019 0.000 2.479 60 L HA 0.217 4.557 4.340 -0.000 0.000 0.249 60 L C 1.907 178.750 176.870 -0.046 0.000 1.178 60 L CA 0.173 54.974 54.840 -0.065 0.000 0.811 60 L CB 0.533 42.508 42.059 -0.139 0.000 1.187 60 L HN 0.854 nan 8.230 nan 0.000 0.480 61 T N -3.547 110.964 114.554 -0.071 0.000 2.929 61 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 61 T C 1.230 175.914 174.700 -0.025 0.000 1.085 61 T CA 1.205 63.274 62.100 -0.051 0.000 1.125 61 T CB -0.313 68.520 68.868 -0.058 0.000 0.874 61 T HN 0.467 nan 8.240 nan 0.000 0.494 62 S N 0.887 116.560 115.700 -0.046 0.000 2.786 62 S HA 0.424 4.894 4.470 -0.000 0.000 0.223 62 S C 1.922 176.678 174.600 0.259 0.000 0.956 62 S CA 0.106 58.319 58.200 0.022 0.000 0.961 62 S CB -0.700 62.302 63.200 -0.331 0.000 0.784 62 S HN 0.949 nan 8.310 nan 0.000 0.519 63 G N 0.433 109.318 108.800 0.142 0.000 2.228 63 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.270 63 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.270 63 G C 0.316 175.307 174.900 0.152 0.000 0.976 63 G CA 0.697 45.868 45.100 0.118 0.000 0.636 63 G HN 0.495 nan 8.290 nan 0.000 0.542 64 Y N 0.084 120.360 120.300 -0.041 0.000 2.527 64 Y HA 0.481 5.031 4.550 -0.000 0.000 0.461 64 Y C 1.262 177.132 175.900 -0.049 0.000 1.330 64 Y CA 0.315 58.389 58.100 -0.043 0.000 2.062 64 Y CB 0.200 38.626 38.460 -0.057 0.000 1.757 64 Y HN 0.370 nan 8.280 nan 0.000 0.696 65 E N 0.020 120.316 120.200 0.159 0.000 3.683 65 E HA 0.464 4.814 4.350 -0.000 0.000 0.388 65 E C -2.196 174.442 176.600 0.063 0.000 1.016 65 E CA -0.294 56.140 56.400 0.058 0.000 0.784 65 E CB 0.377 30.084 29.700 0.012 0.000 1.309 65 E HN 0.425 nan 8.360 nan 0.000 0.485 66 V N 0.312 120.253 119.914 0.045 0.000 3.159 66 V HA 0.788 4.908 4.120 -0.000 0.000 0.308 66 V C -0.118 176.017 176.094 0.068 0.000 1.190 66 V CA -0.357 61.990 62.300 0.077 0.000 1.037 66 V CB 1.654 33.545 31.823 0.113 0.000 1.060 66 V HN 0.618 nan 8.190 nan 0.000 0.437 67 T N 0.763 115.384 114.554 0.113 0.000 2.832 67 T HA 0.850 5.200 4.350 -0.000 0.000 0.296 67 T C 0.079 174.873 174.700 0.156 0.000 0.968 67 T CA 0.292 62.452 62.100 0.101 0.000 1.107 67 T CB 0.970 69.891 68.868 0.089 0.000 0.916 67 T HN 1.882 nan 8.240 nan 0.000 0.517 68 A N 2.637 125.522 122.820 0.109 0.000 2.389 68 A HA 0.782 5.102 4.320 -0.000 0.000 0.293 68 A C -1.486 176.153 177.584 0.091 0.000 1.186 68 A CA -1.081 51.036 52.037 0.133 0.000 0.828 68 A CB 1.173 20.230 19.000 0.095 0.000 1.369 68 A HN 0.894 nan 8.150 nan 0.000 0.446 69 Y N -0.450 119.762 120.300 -0.147 0.000 2.468 69 Y HA 0.669 5.219 4.550 -0.000 0.000 0.342 69 Y C -0.647 175.152 175.900 -0.169 0.000 1.021 69 Y CA -0.965 56.991 58.100 -0.241 0.000 1.079 69 Y CB 1.518 39.644 38.460 -0.558 0.000 1.226 69 Y HN 0.473 nan 8.280 nan 0.000 0.460 70 I N 8.397 128.454 120.570 -0.856 0.000 2.361 70 I HA 0.287 4.457 4.170 -0.000 0.000 0.282 70 I C -2.149 173.545 176.117 -0.705 0.000 1.075 70 I CA -1.975 59.001 61.300 -0.540 0.000 1.205 70 I CB 0.626 38.446 38.000 -0.301 0.000 1.406 70 I HN 0.422 nan 8.210 nan 0.000 0.481 71 P HA 0.166 nan 4.420 nan 0.000 0.274 71 P C 0.527 177.861 177.300 0.057 0.000 1.264 71 P CA 0.442 63.557 63.100 0.024 0.000 0.795 71 P CB 0.568 32.260 31.700 -0.013 0.000 1.064 72 G N 0.097 109.079 108.800 0.304 0.000 2.749 72 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 72 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 72 G C -0.935 174.070 174.900 0.175 0.000 1.364 72 G CA -0.145 45.200 45.100 0.409 0.000 0.888 72 G HN 0.628 nan 8.290 nan 0.000 0.566 73 E N 0.772 121.044 120.200 0.120 0.000 2.081 73 E HA 0.565 4.915 4.350 -0.000 0.000 0.276 73 E C 0.684 177.277 176.600 -0.011 0.000 0.950 73 E CA 1.080 57.503 56.400 0.038 0.000 0.776 73 E CB 0.841 30.555 29.700 0.024 0.000 1.094 73 E HN 2.116 nan 8.360 nan 0.000 0.402 74 G N 2.538 111.286 108.800 -0.086 0.000 2.746 74 G HA2 0.009 3.969 3.960 -0.000 0.000 0.685 74 G HA3 0.009 3.969 3.960 -0.000 0.000 0.685 74 G C -0.623 174.195 174.900 -0.137 0.000 1.350 74 G CA -0.110 44.874 45.100 -0.194 0.000 0.837 74 G HN 0.812 nan 8.290 nan 0.000 0.564 75 H N -1.664 117.395 119.070 -0.018 0.000 3.997 75 H HA 0.734 5.290 4.556 -0.000 0.000 0.371 75 H C 0.163 175.483 175.328 -0.014 0.000 1.530 75 H CA -0.041 55.993 56.048 -0.023 0.000 1.082 75 H CB 0.395 30.129 29.762 -0.047 0.000 1.466 75 H HN 1.450 nan 8.280 nan 0.000 0.793 76 N N 0.191 119.125 118.700 0.389 0.000 3.054 76 N HA 0.137 4.877 4.740 -0.000 0.000 0.182 76 N C -1.631 173.895 175.510 0.026 0.000 1.267 76 N CA -0.190 52.978 53.050 0.197 0.000 1.495 76 N CB -0.409 38.137 38.487 0.098 0.000 1.612 76 N HN 0.522 nan 8.380 nan 0.000 0.625 77 L N 0.623 121.747 121.223 -0.165 0.000 2.346 77 L HA 0.576 4.916 4.340 -0.000 0.000 0.276 77 L C -0.108 176.667 176.870 -0.158 0.000 1.006 77 L CA -0.501 54.205 54.840 -0.224 0.000 0.817 77 L CB 2.017 43.853 42.059 -0.371 0.000 1.272 77 L HN 0.160 nan 8.230 nan 0.000 0.421 78 Q N 0.384 120.136 119.800 -0.080 0.000 2.605 78 Q HA 0.193 4.533 4.340 -0.000 0.000 0.296 78 Q C 0.234 176.223 176.000 -0.018 0.000 1.056 78 Q CA -0.839 54.945 55.803 -0.032 0.000 0.778 78 Q CB 2.324 31.069 28.738 0.011 0.000 1.497 78 Q HN 0.597 nan 8.270 nan 0.000 0.443 79 E N 0.121 120.334 120.200 0.022 0.000 2.164 79 E HA -0.264 4.086 4.350 -0.000 0.000 0.206 79 E C -0.316 176.238 176.600 -0.076 0.000 1.032 79 E CA 1.651 58.067 56.400 0.027 0.000 0.832 79 E CB 0.074 29.872 29.700 0.163 0.000 0.742 79 E HN 0.411 nan 8.360 nan 0.000 0.460 80 H N -0.812 118.239 119.070 -0.032 0.000 2.675 80 H HA 0.401 4.957 4.556 -0.000 0.000 0.258 80 H C -1.434 173.872 175.328 -0.035 0.000 1.271 80 H CA -0.371 55.657 56.048 -0.033 0.000 1.462 80 H CB 1.454 31.200 29.762 -0.027 0.000 1.467 80 H HN -0.134 nan 8.280 nan 0.000 0.501 81 S N 1.553 117.248 115.700 -0.008 0.000 2.614 81 S HA 0.323 4.793 4.470 -0.000 0.000 0.288 81 S C -0.145 174.430 174.600 -0.042 0.000 1.137 81 S CA -0.854 57.338 58.200 -0.013 0.000 0.992 81 S CB 1.678 64.862 63.200 -0.026 0.000 1.026 81 S HN 0.213 nan 8.310 nan 0.000 0.486 82 V N 3.043 122.933 119.914 -0.041 0.000 2.715 82 V HA 0.526 4.646 4.120 -0.000 0.000 0.299 82 V C 0.284 176.361 176.094 -0.029 0.000 1.054 82 V CA -0.164 62.075 62.300 -0.101 0.000 1.077 82 V CB 0.943 32.651 31.823 -0.192 0.000 0.972 82 V HN 0.679 nan 8.190 nan 0.000 0.484 83 V N 4.181 124.073 119.914 -0.037 0.000 3.232 83 V HA 0.502 4.622 4.120 -0.000 0.000 0.303 83 V C -0.988 175.208 176.094 0.170 0.000 1.311 83 V CA -0.666 61.691 62.300 0.096 0.000 1.061 83 V CB 2.590 34.424 31.823 0.018 0.000 1.085 83 V HN 0.736 nan 8.190 nan 0.000 0.447 84 L N 3.220 124.564 121.223 0.202 0.000 2.341 84 L HA 0.599 4.939 4.340 -0.000 0.000 0.278 84 L C -1.152 175.767 176.870 0.082 0.000 1.005 84 L CA -0.636 54.300 54.840 0.161 0.000 0.818 84 L CB 1.612 43.708 42.059 0.061 0.000 1.259 84 L HN 0.466 nan 8.230 nan 0.000 0.418 85 I N 4.010 124.647 120.570 0.111 0.000 2.488 85 I HA 0.316 4.486 4.170 -0.000 0.000 0.299 85 I C 0.830 177.130 176.117 0.305 0.000 0.984 85 I CA 0.021 61.408 61.300 0.146 0.000 1.250 85 I CB 1.554 39.579 38.000 0.042 0.000 1.389 85 I HN 0.750 nan 8.210 nan 0.000 0.488 86 R N 2.185 122.887 120.500 0.338 0.000 2.342 86 R HA 0.281 4.621 4.340 -0.000 0.000 0.204 86 R C 0.297 176.783 176.300 0.309 0.000 0.882 86 R CA 0.613 56.970 56.100 0.428 0.000 1.041 86 R CB 0.751 31.247 30.300 0.326 0.000 1.188 86 R HN 0.956 nan 8.270 nan 0.000 0.598 87 G N -0.281 108.729 108.800 0.349 0.000 2.850 87 G HA2 0.150 4.110 3.960 -0.000 0.000 0.686 87 G HA3 0.150 4.110 3.960 -0.000 0.000 0.686 87 G C -0.159 174.796 174.900 0.091 0.000 1.164 87 G CA -0.375 44.877 45.100 0.254 0.000 0.826 87 G HN 0.655 nan 8.290 nan 0.000 0.586 88 G N 1.236 110.045 108.800 0.015 0.000 2.897 88 G HA2 0.566 4.526 3.960 -0.000 0.000 0.392 88 G HA3 0.566 4.526 3.960 -0.000 0.000 0.392 88 G C -0.019 174.904 174.900 0.038 0.000 1.263 88 G CA 0.396 45.463 45.100 -0.055 0.000 1.185 88 G HN 2.124 nan 8.290 nan 0.000 0.573 89 R N -0.096 120.390 120.500 -0.023 0.000 3.073 89 R HA 0.590 4.930 4.340 -0.000 0.000 0.290 89 R C -0.109 176.226 176.300 0.059 0.000 1.130 89 R CA -0.351 55.748 56.100 -0.001 0.000 1.186 89 R CB 0.325 30.592 30.300 -0.056 0.000 1.166 89 R HN 0.635 nan 8.270 nan 0.000 0.563 90 V N 0.778 120.687 119.914 -0.008 0.000 2.340 90 V HA 0.155 4.275 4.120 -0.000 0.000 0.277 90 V C -0.112 175.942 176.094 -0.067 0.000 1.017 90 V CA -0.872 61.388 62.300 -0.068 0.000 0.820 90 V CB 1.088 32.784 31.823 -0.211 0.000 1.028 90 V HN 0.740 nan 8.190 nan 0.000 0.436 91 K N 2.476 122.847 120.400 -0.049 0.000 3.386 91 K HA -0.063 4.257 4.320 -0.000 0.000 0.290 91 K C 0.444 177.021 176.600 -0.039 0.000 0.745 91 K CA 1.047 57.311 56.287 -0.038 0.000 1.009 91 K CB -0.704 31.779 32.500 -0.029 0.000 1.031 91 K HN 0.730 nan 8.250 nan 0.000 0.406 92 D N -1.603 118.768 120.400 -0.050 0.000 2.006 92 D HA 0.112 4.752 4.640 -0.000 0.000 0.470 92 D C -0.865 175.414 176.300 -0.035 0.000 0.943 92 D CA -0.073 53.903 54.000 -0.040 0.000 0.970 92 D CB 0.430 41.201 40.800 -0.048 0.000 1.599 92 D HN 0.172 nan 8.370 nan 0.000 0.516 93 L N 2.438 123.631 121.223 -0.050 0.000 2.356 93 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 93 L C -2.398 174.461 176.870 -0.018 0.000 1.029 93 L CA -1.682 53.142 54.840 -0.027 0.000 0.897 93 L CB 1.362 43.401 42.059 -0.033 0.000 1.256 93 L HN -0.196 nan 8.230 nan 0.000 0.444 94 P HA 0.151 nan 4.420 nan 0.000 0.265 94 P C 0.915 178.218 177.300 0.006 0.000 1.193 94 P CA 0.611 63.708 63.100 -0.005 0.000 0.765 94 P CB 1.183 32.882 31.700 -0.001 0.000 0.823 95 G N 1.543 110.346 108.800 0.006 0.000 2.397 95 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.211 95 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.211 95 G C -0.001 174.923 174.900 0.039 0.000 1.077 95 G CA -0.209 44.906 45.100 0.025 0.000 0.649 95 G HN 0.523 nan 8.290 nan 0.000 0.511 96 V N 2.821 122.754 119.914 0.031 0.000 2.390 96 V HA 0.336 4.456 4.120 -0.000 0.000 0.260 96 V C 1.440 177.534 176.094 0.001 0.000 1.043 96 V CA 0.861 63.191 62.300 0.049 0.000 1.047 96 V CB 0.657 32.500 31.823 0.032 0.000 1.066 96 V HN 0.490 nan 8.190 nan 0.000 0.481 97 R N 2.964 123.440 120.500 -0.041 0.000 2.437 97 R HA 0.276 4.616 4.340 -0.000 0.000 0.257 97 R C -0.617 175.424 176.300 -0.432 0.000 0.927 97 R CA 0.125 56.056 56.100 -0.283 0.000 1.078 97 R CB 0.564 30.579 30.300 -0.475 0.000 1.161 97 R HN 0.615 nan 8.270 nan 0.000 0.529 98 Y N -1.279 119.093 120.300 0.120 0.000 2.633 98 Y HA 0.435 4.985 4.550 -0.000 0.000 0.339 98 Y C -0.136 175.902 175.900 0.230 0.000 1.045 98 Y CA -1.262 56.937 58.100 0.166 0.000 1.098 98 Y CB 1.183 39.709 38.460 0.111 0.000 1.296 98 Y HN -0.145 nan 8.280 nan 0.000 0.494 99 H N 0.042 119.269 119.070 0.262 0.000 2.622 99 H HA 0.556 5.112 4.556 0.000 0.000 0.363 99 H C -0.614 174.806 175.328 0.153 0.000 1.151 99 H CA -0.701 55.468 56.048 0.202 0.000 1.184 99 H CB 1.402 31.255 29.762 0.151 0.000 1.643 99 H HN 0.491 nan 8.280 nan 0.000 0.531 100 I N 1.397 122.065 120.570 0.163 0.000 3.021 100 I HA 0.163 4.333 4.170 -0.000 0.000 0.303 100 I C -0.260 175.899 176.117 0.070 0.000 1.044 100 I CA -0.594 60.753 61.300 0.078 0.000 1.266 100 I CB 0.900 38.897 38.000 -0.004 0.000 1.447 100 I HN 0.151 nan 8.210 nan 0.000 0.593 101 V N 4.728 124.645 119.914 0.005 0.000 2.378 101 V HA 0.351 4.471 4.120 -0.000 0.000 0.288 101 V C 0.326 176.372 176.094 -0.080 0.000 1.016 101 V CA -0.869 61.393 62.300 -0.063 0.000 0.840 101 V CB 1.365 33.081 31.823 -0.179 0.000 0.994 101 V HN 0.576 nan 8.190 nan 0.000 0.431 102 R N 2.528 122.982 120.500 -0.076 0.000 2.905 102 R HA 0.176 4.516 4.340 -0.000 0.000 0.273 102 R C 1.446 177.703 176.300 -0.071 0.000 1.033 102 R CA 0.717 56.785 56.100 -0.053 0.000 1.182 102 R CB -0.104 30.180 30.300 -0.027 0.000 1.097 102 R HN 1.161 nan 8.270 nan 0.000 0.504 103 G N 0.021 108.795 108.800 -0.044 0.000 2.450 103 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.302 103 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.302 103 G C -0.450 174.373 174.900 -0.128 0.000 0.957 103 G CA 0.715 45.778 45.100 -0.062 0.000 1.005 103 G HN 0.277 nan 8.290 nan 0.000 0.514 104 V N 0.022 119.846 119.914 -0.150 0.000 2.612 104 V HA 0.608 4.728 4.120 -0.000 0.000 0.301 104 V C 0.605 176.588 176.094 -0.185 0.000 1.059 104 V CA -0.434 61.677 62.300 -0.315 0.000 0.886 104 V CB 0.678 32.253 31.823 -0.414 0.000 1.007 104 V HN 0.664 nan 8.190 nan 0.000 0.426 105 Y N 2.032 122.305 120.300 -0.045 0.000 2.887 105 Y HA -0.400 4.150 4.550 -0.000 0.000 0.467 105 Y C 1.393 177.276 175.900 -0.028 0.000 1.191 105 Y CA 1.199 59.278 58.100 -0.035 0.000 2.537 105 Y CB -0.948 37.488 38.460 -0.040 0.000 1.225 105 Y HN 0.658 nan 8.280 nan 0.000 0.630 106 D N 1.148 121.659 120.400 0.185 0.000 2.363 106 D HA 0.322 4.962 4.640 -0.000 0.000 0.226 106 D C 0.073 176.402 176.300 0.047 0.000 1.020 106 D CA 0.918 54.966 54.000 0.080 0.000 0.892 106 D CB 0.031 40.859 40.800 0.047 0.000 0.900 106 D HN 0.571 nan 8.370 nan 0.000 0.531 107 A N 0.821 123.669 122.820 0.046 0.000 2.316 107 A HA 0.667 4.987 4.320 -0.000 0.000 0.311 107 A C 0.189 177.777 177.584 0.007 0.000 1.339 107 A CA -0.596 51.450 52.037 0.016 0.000 0.960 107 A CB 0.251 19.251 19.000 0.001 0.000 1.152 107 A HN 0.158 nan 8.150 nan 0.000 0.547 108 A N 2.758 125.590 122.820 0.020 0.000 2.331 108 A HA 0.655 4.975 4.320 -0.000 0.000 0.283 108 A C 0.932 178.532 177.584 0.025 0.000 1.142 108 A CA 0.144 52.192 52.037 0.019 0.000 0.812 108 A CB 0.216 19.232 19.000 0.027 0.000 1.074 108 A HN 1.556 nan 8.150 nan 0.000 0.497 109 G N 0.423 109.235 108.800 0.021 0.000 2.630 109 G HA2 0.393 4.353 3.960 -0.000 0.000 0.236 109 G HA3 0.393 4.353 3.960 -0.000 0.000 0.236 109 G C 0.158 175.093 174.900 0.058 0.000 1.248 109 G CA -0.297 44.827 45.100 0.041 0.000 0.844 109 G HN 0.950 nan 8.290 nan 0.000 0.588 110 V N 0.903 120.875 119.914 0.096 0.000 2.673 110 V HA 0.082 4.202 4.120 -0.000 0.000 0.303 110 V C 0.914 177.037 176.094 0.047 0.000 1.046 110 V CA 0.026 62.380 62.300 0.090 0.000 1.126 110 V CB 0.771 32.680 31.823 0.144 0.000 0.934 110 V HN 0.761 nan 8.190 nan 0.000 0.487 111 K N 2.512 122.929 120.400 0.029 0.000 2.154 111 K HA 0.175 4.495 4.320 -0.000 0.000 0.264 111 K C 0.434 177.036 176.600 0.004 0.000 1.008 111 K CA -0.341 55.954 56.287 0.013 0.000 0.937 111 K CB 0.332 32.837 32.500 0.007 0.000 1.002 111 K HN 0.787 nan 8.250 nan 0.000 0.469 112 D N 0.704 121.103 120.400 -0.001 0.000 2.860 112 D HA -0.209 4.431 4.640 -0.000 0.000 0.229 112 D C -0.673 175.616 176.300 -0.017 0.000 1.169 112 D CA 0.991 54.986 54.000 -0.009 0.000 0.737 112 D CB -0.601 40.194 40.800 -0.009 0.000 1.080 112 D HN 0.338 nan 8.370 nan 0.000 0.424 113 R N 0.695 121.184 120.500 -0.019 0.000 2.340 113 R HA 0.284 4.624 4.340 -0.000 0.000 0.300 113 R C 1.142 177.417 176.300 -0.041 0.000 1.069 113 R CA 0.244 56.317 56.100 -0.044 0.000 0.984 113 R CB 0.580 30.849 30.300 -0.053 0.000 1.003 113 R HN 0.036 nan 8.270 nan 0.000 0.459 114 K N 2.365 122.734 120.400 -0.051 0.000 2.436 114 K HA 0.161 4.481 4.320 -0.000 0.000 0.198 114 K C 0.687 177.260 176.600 -0.046 0.000 1.174 114 K CA -0.232 56.032 56.287 -0.039 0.000 0.951 114 K CB 0.326 32.808 32.500 -0.030 0.000 1.040 114 K HN 0.321 nan 8.250 nan 0.000 0.536 115 K N 1.580 121.938 120.400 -0.069 0.000 2.613 115 K HA 0.141 4.461 4.320 -0.000 0.000 0.186 115 K C 0.490 177.047 176.600 -0.073 0.000 1.126 115 K CA 0.367 56.612 56.287 -0.070 0.000 1.230 115 K CB -0.515 31.933 32.500 -0.085 0.000 1.713 115 K HN -0.146 nan 8.250 nan 0.000 0.491 116 S N 2.029 117.669 115.700 -0.099 0.000 2.509 116 S HA 0.050 4.520 4.470 -0.000 0.000 0.287 116 S C 1.148 175.712 174.600 -0.059 0.000 1.248 116 S CA 0.184 58.347 58.200 -0.062 0.000 1.089 116 S CB 0.311 63.479 63.200 -0.054 0.000 0.900 116 S HN 0.252 nan 8.310 nan 0.000 0.496 117 R N 1.689 122.195 120.500 0.011 0.000 2.225 117 R HA 0.092 4.432 4.340 -0.000 0.000 0.194 117 R C 2.491 178.850 176.300 0.098 0.000 0.949 117 R CA 0.452 56.581 56.100 0.049 0.000 1.088 117 R CB -0.523 29.790 30.300 0.022 0.000 1.106 117 R HN 0.599 nan 8.270 nan 0.000 0.566 118 S N 1.550 117.295 115.700 0.075 0.000 2.378 118 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 118 S C 0.596 175.260 174.600 0.108 0.000 1.052 118 S CA 1.491 59.733 58.200 0.070 0.000 1.084 118 S CB -0.053 63.181 63.200 0.057 0.000 0.950 118 S HN 0.154 nan 8.310 nan 0.000 0.440 119 K N 0.045 120.556 120.400 0.185 0.000 2.249 119 K HA 0.267 4.587 4.320 -0.000 0.000 0.280 119 K C -0.511 176.399 176.600 0.516 0.000 1.033 119 K CA -0.061 56.388 56.287 0.270 0.000 0.946 119 K CB 0.346 33.074 32.500 0.380 0.000 1.005 119 K HN 0.427 nan 8.250 nan 0.000 0.469 120 Y N -0.531 119.784 120.300 0.026 0.000 4.838 120 Y HA -0.195 4.355 4.550 -0.000 0.000 0.247 120 Y C 0.823 176.725 175.900 0.003 0.000 1.009 120 Y CA 0.570 58.684 58.100 0.023 0.000 2.046 120 Y CB -2.398 36.079 38.460 0.028 0.000 1.549 120 Y HN 1.042 nan 8.280 nan 0.000 0.651 121 G N 1.829 110.692 108.800 0.106 0.000 2.072 121 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.242 121 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.242 121 G C 0.098 175.027 174.900 0.047 0.000 0.694 121 G CA 1.245 46.371 45.100 0.044 0.000 1.084 121 G HN 0.513 nan 8.290 nan 0.000 0.350 122 T N 3.282 117.867 114.554 0.052 0.000 2.861 122 T HA 0.463 4.813 4.350 -0.000 0.000 0.287 122 T C 0.229 174.939 174.700 0.017 0.000 1.003 122 T CA -0.991 61.130 62.100 0.034 0.000 0.977 122 T CB 1.774 70.664 68.868 0.037 0.000 0.996 122 T HN 0.317 nan 8.240 nan 0.000 0.448 123 K N 1.877 122.282 120.400 0.009 0.000 2.295 123 K HA 0.217 4.537 4.320 -0.000 0.000 0.270 123 K C 0.273 176.875 176.600 0.002 0.000 1.011 123 K CA -0.659 55.630 56.287 0.003 0.000 0.953 123 K CB 0.694 33.194 32.500 -0.000 0.000 0.956 123 K HN 0.439 nan 8.250 nan 0.000 0.477 124 K N 4.408 124.808 120.400 0.001 0.000 2.419 124 K HA 0.035 4.355 4.320 -0.000 0.000 0.282 124 K C -2.008 174.591 176.600 -0.001 0.000 1.056 124 K CA -0.786 55.501 56.287 -0.000 0.000 1.035 124 K CB -0.064 32.436 32.500 -0.000 0.000 0.921 124 K HN 0.308 nan 8.250 nan 0.000 0.472 125 P HA 0.133 nan 4.420 nan 0.000 0.281 125 P C -1.064 176.234 177.300 -0.003 0.000 1.252 125 P CA -0.550 62.548 63.100 -0.003 0.000 0.778 125 P CB 1.233 32.930 31.700 -0.005 0.000 0.895 126 K N 2.228 122.626 120.400 -0.003 0.000 2.202 126 K HA 0.086 4.406 4.320 -0.000 0.000 0.264 126 K C 0.754 177.353 176.600 -0.003 0.000 1.010 126 K CA 0.150 56.435 56.287 -0.003 0.000 0.940 126 K CB 0.352 32.850 32.500 -0.002 0.000 0.983 126 K HN 0.231 nan 8.250 nan 0.000 0.475 127 E N 2.579 122.778 120.200 -0.003 0.000 2.320 127 E HA 0.137 4.487 4.350 -0.000 0.000 0.189 127 E C -0.532 176.066 176.600 -0.003 0.000 1.100 127 E CA 0.493 56.891 56.400 -0.003 0.000 1.009 127 E CB -0.643 29.055 29.700 -0.003 0.000 1.145 127 E HN 0.677 nan 8.360 nan 0.000 0.454 128 A N 0.140 122.959 122.820 -0.002 0.000 2.237 128 A HA 0.030 4.350 4.320 -0.000 0.000 0.281 128 A C 0.370 177.953 177.584 -0.002 0.000 1.414 128 A CA 0.701 52.737 52.037 -0.002 0.000 0.733 128 A CB -1.677 17.322 19.000 -0.002 0.000 1.168 128 A HN 0.563 nan 8.150 nan 0.000 0.347 129 A N 0.000 122.819 122.820 -0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486