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 3b8f_1_C DATA FIRST_RESID 2 DATA SEQUENCE NIEQQLYDVV KQLIEQRYPN DWGGAAAIRV EDGTIYTSVA PDVINASTEL DATA SEQUENCE cMETGAILEA HKFQKKVTHS ICLARENEHS ELKVLSPCGV cQERLFYWGP DATA SEQUENCE EVQCAITNAK QDIIFKPLKE LQPYHWTEAY HDEMVKEWST 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.487 175.510 -0.039 0.000 1.280 2 N CA 0.000 53.032 53.050 -0.029 0.000 0.885 2 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 3 I N 2.299 122.823 120.570 -0.077 0.000 2.151 3 I HA -0.155 4.015 4.170 0.000 0.000 0.243 3 I C 1.817 177.919 176.117 -0.024 0.000 1.080 3 I CA 1.624 62.836 61.300 -0.146 0.000 1.339 3 I CB -1.479 36.284 38.000 -0.394 0.000 1.039 3 I HN 0.405 nan 8.210 nan 0.000 0.409 4 E N 0.289 120.550 120.200 0.101 0.000 2.070 4 E HA -0.287 4.063 4.350 0.000 0.000 0.197 4 E C 2.223 178.892 176.600 0.115 0.000 1.004 4 E CA 1.718 58.250 56.400 0.220 0.000 0.805 4 E CB -0.260 29.517 29.700 0.129 0.000 0.744 4 E HN 0.424 nan 8.360 nan 0.000 0.451 5 Q N 0.163 119.994 119.800 0.052 0.000 2.096 5 Q HA -0.079 4.261 4.340 0.000 0.000 0.197 5 Q C 2.050 178.099 176.000 0.082 0.000 0.964 5 Q CA 1.433 57.266 55.803 0.049 0.000 0.838 5 Q CB -0.059 28.681 28.738 0.002 0.000 0.906 5 Q HN 0.303 nan 8.270 nan 0.000 0.444 6 Q N -0.422 119.399 119.800 0.035 0.000 2.062 6 Q HA -0.207 4.133 4.340 0.000 0.000 0.209 6 Q C 1.935 177.953 176.000 0.030 0.000 0.996 6 Q CA 1.892 57.701 55.803 0.011 0.000 0.859 6 Q CB -0.166 28.550 28.738 -0.036 0.000 0.920 6 Q HN 0.426 nan 8.270 nan 0.000 0.415 7 L N -1.064 120.192 121.223 0.054 0.000 2.072 7 L HA -0.175 4.165 4.340 0.000 0.000 0.205 7 L C 2.292 179.215 176.870 0.087 0.000 1.079 7 L CA 1.043 55.925 54.840 0.070 0.000 0.752 7 L CB -0.500 41.642 42.059 0.138 0.000 0.906 7 L HN 0.328 nan 8.230 nan 0.000 0.436 8 Y N 1.208 121.511 120.300 0.005 0.000 2.128 8 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 8 Y C 2.271 178.160 175.900 -0.019 0.000 1.154 8 Y CA 2.001 60.091 58.100 -0.017 0.000 1.149 8 Y CB -0.119 38.321 38.460 -0.033 0.000 0.976 8 Y HN 0.220 nan 8.280 nan 0.000 0.505 9 D N -0.708 119.773 120.400 0.135 0.000 2.144 9 D HA -0.163 4.477 4.640 0.000 0.000 0.200 9 D C 2.426 178.701 176.300 -0.042 0.000 0.978 9 D CA 1.456 55.490 54.000 0.056 0.000 0.833 9 D CB -0.485 40.364 40.800 0.083 0.000 0.961 9 D HN 0.301 nan 8.370 nan 0.000 0.470 10 V N 0.604 120.498 119.914 -0.034 0.000 2.287 10 V HA -0.217 3.904 4.120 0.000 0.000 0.248 10 V C 2.584 178.635 176.094 -0.070 0.000 1.053 10 V CA 1.151 63.424 62.300 -0.044 0.000 1.027 10 V CB -0.398 31.407 31.823 -0.031 0.000 0.646 10 V HN 0.073 nan 8.190 nan 0.000 0.447 11 V N -0.143 119.707 119.914 -0.107 0.000 2.379 11 V HA -0.255 3.865 4.120 0.000 0.000 0.245 11 V C 2.385 178.372 176.094 -0.179 0.000 1.044 11 V CA 2.283 64.508 62.300 -0.125 0.000 1.036 11 V CB -0.658 31.080 31.823 -0.142 0.000 0.664 11 V HN 0.584 nan 8.190 nan 0.000 0.453 12 K N -0.080 120.148 120.400 -0.287 0.000 2.032 12 K HA -0.268 4.052 4.320 0.000 0.000 0.209 12 K C 2.254 178.773 176.600 -0.136 0.000 1.048 12 K CA 1.960 58.088 56.287 -0.265 0.000 0.927 12 K CB -0.192 32.108 32.500 -0.334 0.000 0.712 12 K HN 0.472 nan 8.250 nan 0.000 0.441 13 Q N 0.094 119.835 119.800 -0.099 0.000 2.084 13 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 13 Q C 2.141 178.107 176.000 -0.056 0.000 0.978 13 Q CA 1.324 57.091 55.803 -0.061 0.000 0.844 13 Q CB -0.106 28.606 28.738 -0.043 0.000 0.898 13 Q HN 0.279 nan 8.270 nan 0.000 0.426 14 L N 0.764 121.955 121.223 -0.054 0.000 2.012 14 L HA -0.187 4.153 4.340 0.000 0.000 0.210 14 L C 1.930 178.782 176.870 -0.030 0.000 1.073 14 L CA 1.652 56.470 54.840 -0.037 0.000 0.748 14 L CB -0.508 41.541 42.059 -0.016 0.000 0.891 14 L HN 0.216 nan 8.230 nan 0.000 0.431 15 I N -0.436 120.120 120.570 -0.022 0.000 2.163 15 I HA -0.325 3.845 4.170 0.000 0.000 0.243 15 I C 2.426 178.542 176.117 -0.002 0.000 1.085 15 I CA 1.612 62.928 61.300 0.027 0.000 1.347 15 I CB -0.414 37.538 38.000 -0.080 0.000 1.044 15 I HN 0.353 nan 8.210 nan 0.000 0.408 16 E N 0.060 120.231 120.200 -0.048 0.000 2.130 16 E HA -0.330 4.020 4.350 0.000 0.000 0.196 16 E C 2.072 178.643 176.600 -0.049 0.000 0.998 16 E CA 1.580 57.950 56.400 -0.049 0.000 0.806 16 E CB -0.094 29.576 29.700 -0.051 0.000 0.738 16 E HN 0.423 nan 8.360 nan 0.000 0.459 17 Q N 0.781 120.546 119.800 -0.059 0.000 2.123 17 Q HA -0.098 4.242 4.340 0.000 0.000 0.196 17 Q C 1.953 177.881 176.000 -0.120 0.000 0.958 17 Q CA 1.397 57.157 55.803 -0.072 0.000 0.841 17 Q CB 0.043 28.743 28.738 -0.063 0.000 0.915 17 Q HN -0.049 nan 8.270 nan 0.000 0.455 18 R N -1.099 119.288 120.500 -0.189 0.000 2.210 18 R HA 0.083 4.424 4.340 0.000 0.000 0.203 18 R C -0.278 175.664 176.300 -0.597 0.000 1.010 18 R CA 0.768 56.621 56.100 -0.411 0.000 1.008 18 R CB 0.225 30.201 30.300 -0.541 0.000 0.923 18 R HN 0.291 nan 8.270 nan 0.000 0.469 19 Y N -0.133 120.134 120.300 -0.054 0.000 2.477 19 Y HA 0.361 4.911 4.550 0.000 0.000 0.340 19 Y C -1.870 173.983 175.900 -0.079 0.000 0.987 19 Y CA -2.534 55.531 58.100 -0.059 0.000 1.127 19 Y CB 1.585 39.978 38.460 -0.111 0.000 1.139 19 Y HN 0.064 nan 8.280 nan 0.000 0.637 20 P HA -0.098 nan 4.420 nan 0.000 0.222 20 P C -0.578 176.711 177.300 -0.018 0.000 1.147 20 P CA 1.167 64.260 63.100 -0.013 0.000 0.790 20 P CB 0.475 32.164 31.700 -0.020 0.000 0.780 21 N N -0.472 118.246 118.700 0.029 0.000 2.229 21 N HA 0.215 4.955 4.740 0.000 0.000 0.298 21 N C -0.760 174.793 175.510 0.072 0.000 1.114 21 N CA -0.695 52.370 53.050 0.027 0.000 0.776 21 N CB 1.574 40.085 38.487 0.040 0.000 1.501 21 N HN -0.214 nan 8.380 nan 0.000 0.474 22 D N -0.475 119.956 120.400 0.053 0.000 3.582 22 D HA -0.284 4.356 4.640 0.000 0.000 0.258 22 D C -0.415 175.944 176.300 0.098 0.000 1.930 22 D CA 0.545 54.602 54.000 0.095 0.000 1.144 22 D CB -0.447 40.431 40.800 0.130 0.000 0.858 22 D HN 0.506 nan 8.370 nan 0.000 1.045 23 W N 2.077 123.351 121.300 -0.042 0.000 2.231 23 W HA 0.396 5.056 4.660 0.000 0.000 0.341 23 W C 0.648 177.020 176.519 -0.245 0.000 1.298 23 W CA 1.260 58.534 57.345 -0.118 0.000 1.266 23 W CB 0.361 29.744 29.460 -0.127 0.000 1.172 23 W HN 0.492 nan 8.180 nan 0.000 0.568 24 G N 2.905 110.923 108.800 -1.303 0.000 2.682 24 G HA2 0.668 4.629 3.960 0.000 0.000 0.300 24 G HA3 0.668 4.629 3.960 0.000 0.000 0.300 24 G C -1.192 172.518 174.900 -1.984 0.000 1.391 24 G CA -0.272 43.888 45.100 -1.567 0.000 0.990 24 G HN 0.967 nan 8.290 nan 0.000 0.501 25 G N -1.125 106.664 108.800 -1.684 0.000 2.673 25 G HA2 0.982 4.942 3.960 0.000 0.000 0.292 25 G HA3 0.982 4.942 3.960 0.000 0.000 0.292 25 G C -0.945 173.836 174.900 -0.199 0.000 1.450 25 G CA 0.383 45.011 45.100 -0.786 0.000 0.837 25 G HN 1.862 nan 8.290 nan 0.000 0.505 26 A N -0.900 121.887 122.820 -0.055 0.000 2.564 26 A HA 1.080 5.400 4.320 0.000 0.000 0.291 26 A C -0.797 176.811 177.584 0.041 0.000 1.102 26 A CA 0.133 52.205 52.037 0.058 0.000 0.660 26 A CB 1.052 20.093 19.000 0.068 0.000 1.283 26 A HN 2.562 nan 8.150 nan 0.000 0.430 27 A N -0.885 121.975 122.820 0.068 0.000 2.556 27 A HA 1.035 5.356 4.320 0.000 0.000 0.294 27 A C -0.442 177.184 177.584 0.071 0.000 1.091 27 A CA -0.029 52.050 52.037 0.070 0.000 0.704 27 A CB 1.412 20.470 19.000 0.097 0.000 1.300 27 A HN 2.615 nan 8.150 nan 0.000 0.406 28 A N 0.971 123.834 122.820 0.073 0.000 2.449 28 A HA 0.760 5.080 4.320 0.000 0.000 0.302 28 A C -1.261 176.371 177.584 0.079 0.000 1.048 28 A CA -0.354 51.724 52.037 0.069 0.000 0.708 28 A CB 1.050 20.074 19.000 0.040 0.000 1.274 28 A HN 0.710 nan 8.150 nan 0.000 0.410 29 I N 1.519 122.132 120.570 0.072 0.000 2.498 29 I HA 0.450 4.620 4.170 0.000 0.000 0.290 29 I C 0.082 176.177 176.117 -0.037 0.000 1.032 29 I CA -0.318 61.007 61.300 0.042 0.000 1.073 29 I CB 1.822 39.873 38.000 0.084 0.000 1.251 29 I HN 0.878 nan 8.210 nan 0.000 0.426 30 R N 5.435 125.892 120.500 -0.073 0.000 2.407 30 R HA 0.713 5.053 4.340 0.000 0.000 0.303 30 R C -0.807 175.397 176.300 -0.160 0.000 0.981 30 R CA -0.434 55.583 56.100 -0.139 0.000 0.905 30 R CB 1.760 31.986 30.300 -0.123 0.000 1.099 30 R HN 0.525 nan 8.270 nan 0.000 0.459 31 V N 0.556 120.349 119.914 -0.203 0.000 3.193 31 V HA 0.373 4.494 4.120 0.000 0.000 0.320 31 V C 1.001 177.012 176.094 -0.138 0.000 1.112 31 V CA -0.542 61.651 62.300 -0.178 0.000 1.026 31 V CB 1.778 33.530 31.823 -0.118 0.000 1.128 31 V HN 0.917 nan 8.190 nan 0.000 0.452 32 E N 0.983 121.115 120.200 -0.114 0.000 2.118 32 E HA -0.227 4.123 4.350 0.000 0.000 0.195 32 E C 1.321 177.876 176.600 -0.075 0.000 0.992 32 E CA 1.910 58.260 56.400 -0.083 0.000 0.804 32 E CB -0.093 29.572 29.700 -0.059 0.000 0.741 32 E HN 1.029 nan 8.360 nan 0.000 0.458 33 D N -1.017 119.337 120.400 -0.077 0.000 2.352 33 D HA -0.010 4.630 4.640 0.000 0.000 0.232 33 D C 1.203 177.441 176.300 -0.103 0.000 1.055 33 D CA 0.842 54.796 54.000 -0.076 0.000 0.891 33 D CB 0.212 40.974 40.800 -0.064 0.000 0.897 33 D HN 0.257 nan 8.370 nan 0.000 0.529 34 G N -0.635 108.090 108.800 -0.125 0.000 2.217 34 G HA2 -0.275 3.686 3.960 0.000 0.000 0.246 34 G HA3 -0.275 3.686 3.960 0.000 0.000 0.246 34 G C 0.497 175.280 174.900 -0.196 0.000 0.990 34 G CA 0.262 45.276 45.100 -0.144 0.000 0.627 34 G HN 0.481 nan 8.290 nan 0.000 0.522 35 T N 1.348 115.752 114.554 -0.250 0.000 2.928 35 T HA 0.468 4.818 4.350 0.000 0.000 0.305 35 T C 0.579 174.976 174.700 -0.505 0.000 1.035 35 T CA 0.556 62.424 62.100 -0.387 0.000 1.145 35 T CB 1.220 69.796 68.868 -0.487 0.000 0.963 35 T HN 0.355 nan 8.240 nan 0.000 0.545 36 I N 3.009 123.292 120.570 -0.479 0.000 2.406 36 I HA 0.365 4.535 4.170 0.000 0.000 0.290 36 I C -0.904 174.966 176.117 -0.413 0.000 0.999 36 I CA -0.939 60.133 61.300 -0.380 0.000 1.124 36 I CB 1.143 39.031 38.000 -0.185 0.000 1.289 36 I HN 0.547 nan 8.210 nan 0.000 0.441 37 Y N 3.408 123.701 120.300 -0.012 0.000 2.387 37 Y HA 0.592 5.143 4.550 0.000 0.000 0.336 37 Y C 0.626 176.540 175.900 0.024 0.000 1.067 37 Y CA -1.050 57.062 58.100 0.021 0.000 1.114 37 Y CB 1.972 40.464 38.460 0.052 0.000 1.208 37 Y HN 0.493 nan 8.280 nan 0.000 0.458 38 T N -1.144 113.531 114.554 0.202 0.000 2.907 38 T HA 0.886 5.237 4.350 0.000 0.000 0.292 38 T C -0.501 174.271 174.700 0.121 0.000 1.043 38 T CA -0.813 61.361 62.100 0.123 0.000 1.003 38 T CB 1.702 70.615 68.868 0.074 0.000 1.084 38 T HN 0.727 nan 8.240 nan 0.000 0.483 39 S N 0.030 115.795 115.700 0.108 0.000 2.625 39 S HA 0.838 5.309 4.470 0.000 0.000 0.271 39 S C -0.728 173.949 174.600 0.128 0.000 1.161 39 S CA -0.467 57.799 58.200 0.110 0.000 0.820 39 S CB 1.193 64.460 63.200 0.111 0.000 1.137 39 S HN 1.893 nan 8.310 nan 0.000 0.470 40 V N -1.875 118.127 119.914 0.147 0.000 3.040 40 V HA 1.003 5.123 4.120 0.000 0.000 0.312 40 V C 0.172 176.385 176.094 0.199 0.000 1.115 40 V CA -0.853 61.576 62.300 0.216 0.000 0.998 40 V CB 1.009 33.001 31.823 0.281 0.000 1.042 40 V HN 1.721 nan 8.190 nan 0.000 0.433 41 A N 3.409 126.371 122.820 0.237 0.000 2.462 41 A HA 0.694 5.014 4.320 0.000 0.000 0.243 41 A C -1.925 175.756 177.584 0.160 0.000 1.076 41 A CA -0.984 51.155 52.037 0.170 0.000 0.773 41 A CB -0.561 18.520 19.000 0.136 0.000 1.010 41 A HN 0.895 nan 8.150 nan 0.000 0.493 42 P HA 0.182 nan 4.420 nan 0.000 0.275 42 P C -0.905 176.441 177.300 0.077 0.000 1.227 42 P CA -0.347 62.804 63.100 0.086 0.000 0.781 42 P CB 0.584 32.317 31.700 0.056 0.000 0.906 43 D N 0.666 121.116 120.400 0.083 0.000 2.414 43 D HA 0.227 4.867 4.640 0.000 0.000 0.242 43 D C 0.407 176.727 176.300 0.033 0.000 1.129 43 D CA 0.200 54.237 54.000 0.061 0.000 0.885 43 D CB 0.952 41.795 40.800 0.072 0.000 1.198 43 D HN 0.194 nan 8.370 nan 0.000 0.437 44 V N -1.055 118.869 119.914 0.017 0.000 3.102 44 V HA 0.551 4.671 4.120 0.000 0.000 0.312 44 V C 0.568 176.664 176.094 0.004 0.000 1.135 44 V CA -0.845 61.460 62.300 0.008 0.000 1.022 44 V CB 1.850 33.672 31.823 -0.001 0.000 1.056 44 V HN 0.582 nan 8.190 nan 0.000 0.436 45 I N -1.977 118.595 120.570 0.003 0.000 4.288 45 I HA 0.518 4.688 4.170 0.000 0.000 0.331 45 I C 0.403 176.518 176.117 -0.003 0.000 1.322 45 I CA 0.270 61.570 61.300 0.000 0.000 1.149 45 I CB 0.649 38.651 38.000 0.003 0.000 1.112 45 I HN 0.623 nan 8.210 nan 0.000 0.403 46 N N 2.116 120.814 118.700 -0.003 0.000 2.518 46 N HA 0.434 5.174 4.740 0.000 0.000 0.254 46 N C 0.798 176.304 175.510 -0.007 0.000 0.979 46 N CA 0.212 53.260 53.050 -0.005 0.000 0.930 46 N CB 2.068 40.554 38.487 -0.003 0.000 1.152 46 N HN 0.243 nan 8.380 nan 0.000 0.505 47 A N 2.495 125.308 122.820 -0.011 0.000 2.024 47 A HA -0.153 4.167 4.320 0.000 0.000 0.220 47 A C 1.867 179.444 177.584 -0.011 0.000 1.164 47 A CA 1.931 53.959 52.037 -0.015 0.000 0.643 47 A CB -0.533 18.456 19.000 -0.019 0.000 0.806 47 A HN 0.752 nan 8.150 nan 0.000 0.451 48 S N -0.531 115.165 115.700 -0.007 0.000 2.603 48 S HA -0.065 4.405 4.470 0.000 0.000 0.229 48 S C 1.351 175.951 174.600 -0.001 0.000 0.972 48 S CA 1.356 59.553 58.200 -0.004 0.000 0.935 48 S CB -0.952 62.246 63.200 -0.004 0.000 0.769 48 S HN 0.771 nan 8.310 nan 0.000 0.536 49 T N -1.158 113.396 114.554 -0.001 0.000 3.145 49 T HA 0.253 4.603 4.350 0.000 0.000 0.255 49 T C 0.133 174.837 174.700 0.007 0.000 1.039 49 T CA -0.545 61.558 62.100 0.004 0.000 0.928 49 T CB -0.184 68.686 68.868 0.004 0.000 1.029 49 T HN 0.204 nan 8.240 nan 0.000 0.554 50 E N 1.530 121.731 120.200 0.001 0.000 2.414 50 E HA 0.301 4.651 4.350 0.000 0.000 0.263 50 E C -0.387 176.222 176.600 0.015 0.000 1.000 50 E CA 0.162 56.562 56.400 0.001 0.000 0.914 50 E CB 1.044 30.735 29.700 -0.015 0.000 0.948 50 E HN 0.510 nan 8.360 nan 0.000 0.444 51 L N 2.044 123.284 121.223 0.027 0.000 2.370 51 L HA 0.322 4.662 4.340 0.000 0.000 0.266 51 L C 0.165 177.070 176.870 0.059 0.000 1.002 51 L CA -1.220 53.647 54.840 0.045 0.000 0.818 51 L CB 1.753 43.843 42.059 0.051 0.000 1.325 51 L HN 0.682 nan 8.230 nan 0.000 0.418 52 c N -0.124 118.519 118.600 0.071 0.000 2.689 52 c HA 0.169 4.739 4.570 0.000 0.000 0.409 52 c C 1.751 175.904 174.090 0.106 0.000 1.293 52 c CA -0.607 55.774 56.329 0.087 0.000 2.136 52 c CB 0.061 42.628 42.510 0.095 0.000 2.719 52 c HN 0.956 nan 8.230 nan 0.000 0.644 53 M N 0.693 120.366 119.600 0.121 0.000 2.279 53 M HA -0.109 4.371 4.480 0.000 0.000 0.264 53 M C 1.871 178.248 176.300 0.128 0.000 1.062 53 M CA 1.780 57.164 55.300 0.139 0.000 1.099 53 M CB -0.372 32.322 32.600 0.158 0.000 1.394 53 M HN 0.845 nan 8.290 nan 0.000 0.426 54 E N -0.605 119.670 120.200 0.125 0.000 2.427 54 E HA -0.064 4.286 4.350 0.000 0.000 0.196 54 E C 1.762 178.443 176.600 0.135 0.000 1.028 54 E CA 0.923 57.400 56.400 0.128 0.000 0.864 54 E CB -0.284 29.496 29.700 0.134 0.000 0.813 54 E HN 0.384 nan 8.360 nan 0.000 0.514 55 T N -0.043 114.587 114.554 0.127 0.000 2.652 55 T HA -0.196 4.155 4.350 0.000 0.000 0.267 55 T C 1.993 176.763 174.700 0.117 0.000 1.039 55 T CA 1.527 63.702 62.100 0.125 0.000 1.153 55 T CB -0.781 68.148 68.868 0.102 0.000 0.863 55 T HN 0.442 nan 8.240 nan 0.000 0.428 56 G N 1.167 110.026 108.800 0.099 0.000 2.476 56 G HA2 -0.120 3.840 3.960 0.000 0.000 0.218 56 G HA3 -0.120 3.840 3.960 0.000 0.000 0.218 56 G C 1.845 176.789 174.900 0.074 0.000 1.164 56 G CA 1.085 46.231 45.100 0.078 0.000 0.768 56 G HN 0.609 nan 8.290 nan 0.000 0.560 57 A N 0.656 123.538 122.820 0.105 0.000 1.902 57 A HA 0.062 4.382 4.320 0.000 0.000 0.217 57 A C 2.421 180.066 177.584 0.102 0.000 1.181 57 A CA 1.311 53.425 52.037 0.128 0.000 0.623 57 A CB -0.357 18.743 19.000 0.167 0.000 0.818 57 A HN 0.388 nan 8.150 nan 0.000 0.443 58 I N -0.327 120.328 120.570 0.142 0.000 2.208 58 I HA -0.277 3.893 4.170 0.000 0.000 0.245 58 I C 2.320 178.591 176.117 0.256 0.000 1.097 58 I CA 1.193 62.623 61.300 0.217 0.000 1.363 58 I CB -0.318 37.875 38.000 0.322 0.000 1.051 58 I HN 0.297 nan 8.210 nan 0.000 0.413 59 L N 0.065 121.401 121.223 0.187 0.000 2.141 59 L HA -0.179 4.161 4.340 0.000 0.000 0.209 59 L C 2.495 179.367 176.870 0.004 0.000 1.094 59 L CA 1.228 56.159 54.840 0.152 0.000 0.763 59 L CB -0.538 41.559 42.059 0.063 0.000 0.908 59 L HN 0.258 nan 8.230 nan 0.000 0.437 60 E N 0.228 120.350 120.200 -0.131 0.000 2.077 60 E HA -0.233 4.117 4.350 0.000 0.000 0.193 60 E C 2.323 178.673 176.600 -0.417 0.000 0.989 60 E CA 1.162 57.328 56.400 -0.390 0.000 0.800 60 E CB -0.110 29.236 29.700 -0.590 0.000 0.746 60 E HN 0.497 nan 8.360 nan 0.000 0.452 61 A N 1.445 124.096 122.820 -0.282 0.000 1.908 61 A HA -0.235 4.085 4.320 0.000 0.000 0.218 61 A C 1.883 179.529 177.584 0.104 0.000 1.181 61 A CA 1.537 53.559 52.037 -0.026 0.000 0.627 61 A CB -0.752 18.178 19.000 -0.116 0.000 0.818 61 A HN 0.295 nan 8.150 nan 0.000 0.445 62 H N -0.530 118.648 119.070 0.179 0.000 2.321 62 H HA -0.111 4.445 4.556 0.000 0.000 0.300 62 H C 2.140 177.455 175.328 -0.023 0.000 1.087 62 H CA 1.805 57.921 56.048 0.113 0.000 1.319 62 H CB -0.241 29.520 29.762 -0.002 0.000 1.379 62 H HN 0.642 nan 8.280 nan 0.000 0.501 63 K N 0.533 120.894 120.400 -0.064 0.000 2.009 63 K HA -0.155 4.165 4.320 0.000 0.000 0.210 63 K C 1.520 177.938 176.600 -0.304 0.000 1.049 63 K CA 1.579 57.684 56.287 -0.303 0.000 0.929 63 K CB -0.145 31.974 32.500 -0.635 0.000 0.714 63 K HN 0.040 nan 8.250 nan 0.000 0.440 64 F N 1.168 121.127 119.950 0.014 0.000 2.811 64 F HA 0.139 4.666 4.527 0.000 0.000 0.301 64 F C 0.436 176.295 175.800 0.098 0.000 1.151 64 F CA 0.459 58.492 58.000 0.054 0.000 1.412 64 F CB -0.321 38.721 39.000 0.070 0.000 1.113 64 F HN 0.214 nan 8.300 nan 0.000 0.579 65 Q N 0.950 120.898 119.800 0.246 0.000 2.452 65 Q HA -0.245 4.095 4.340 0.000 0.000 0.318 65 Q C -0.581 175.576 176.000 0.261 0.000 1.386 65 Q CA 0.520 56.475 55.803 0.254 0.000 0.872 65 Q CB -0.919 27.940 28.738 0.202 0.000 1.151 65 Q HN 0.408 nan 8.270 nan 0.000 0.417 66 K N 0.851 121.408 120.400 0.261 0.000 2.208 66 K HA 0.457 4.778 4.320 0.000 0.000 0.247 66 K C -0.596 176.049 176.600 0.075 0.000 0.953 66 K CA -0.865 55.525 56.287 0.172 0.000 0.837 66 K CB 1.331 33.936 32.500 0.174 0.000 1.131 66 K HN -0.006 nan 8.250 nan 0.000 0.431 67 K N 1.511 121.901 120.400 -0.016 0.000 2.258 67 K HA 0.206 4.526 4.320 0.000 0.000 0.284 67 K C -0.401 175.886 176.600 -0.522 0.000 1.051 67 K CA -0.529 55.631 56.287 -0.212 0.000 0.923 67 K CB 1.196 33.697 32.500 0.001 0.000 1.046 67 K HN 0.201 nan 8.250 nan 0.000 0.474 68 V N 3.118 122.355 119.914 -1.128 0.000 2.614 68 V HA -0.012 4.108 4.120 0.000 0.000 0.291 68 V C 1.370 177.193 176.094 -0.451 0.000 1.049 68 V CA 0.331 62.149 62.300 -0.803 0.000 1.038 68 V CB 1.141 32.305 31.823 -1.098 0.000 0.980 68 V HN 1.055 nan 8.190 nan 0.000 0.481 69 T N 0.610 114.977 114.554 -0.312 0.000 2.999 69 T HA 0.252 4.602 4.350 0.000 0.000 0.247 69 T C 0.364 174.729 174.700 -0.558 0.000 1.012 69 T CA 0.156 62.055 62.100 -0.336 0.000 1.048 69 T CB 0.149 68.913 68.868 -0.174 0.000 1.020 69 T HN 0.668 nan 8.240 nan 0.000 0.478 70 H N 0.156 119.050 119.070 -0.293 0.000 3.012 70 H HA 0.776 5.332 4.556 0.000 0.000 0.367 70 H C -1.405 173.846 175.328 -0.129 0.000 1.211 70 H CA -0.641 55.222 56.048 -0.308 0.000 1.139 70 H CB 2.232 31.698 29.762 -0.493 0.000 1.838 70 H HN 0.184 nan 8.280 nan 0.000 0.550 71 S N 1.765 117.550 115.700 0.142 0.000 2.547 71 S HA 0.694 5.164 4.470 0.000 0.000 0.281 71 S C -1.392 173.382 174.600 0.288 0.000 1.118 71 S CA -0.581 57.718 58.200 0.164 0.000 0.947 71 S CB 0.640 63.905 63.200 0.108 0.000 1.053 71 S HN 0.561 nan 8.310 nan 0.000 0.482 72 I N 3.438 124.133 120.570 0.209 0.000 2.722 72 I HA 0.700 4.871 4.170 0.000 0.000 0.295 72 I C -1.428 174.742 176.117 0.089 0.000 1.161 72 I CA -0.529 60.867 61.300 0.160 0.000 1.032 72 I CB 1.898 40.000 38.000 0.169 0.000 1.244 72 I HN 0.798 nan 8.210 nan 0.000 0.421 73 C N 7.952 127.288 119.300 0.060 0.000 2.535 73 C HA 0.715 5.175 4.460 0.000 0.000 0.319 73 C C -1.257 173.737 174.990 0.007 0.000 1.171 73 C CA -0.504 58.539 59.018 0.042 0.000 1.394 73 C CB 0.581 28.363 27.740 0.070 0.000 1.990 73 C HN 0.733 nan 8.230 nan 0.000 0.466 74 L N 5.033 126.232 121.223 -0.040 0.000 2.341 74 L HA 0.955 5.295 4.340 0.000 0.000 0.267 74 L C 0.076 176.871 176.870 -0.125 0.000 1.009 74 L CA -0.417 54.373 54.840 -0.083 0.000 0.819 74 L CB 1.821 43.778 42.059 -0.169 0.000 1.323 74 L HN 0.843 nan 8.230 nan 0.000 0.425 75 A N 1.967 124.703 122.820 -0.140 0.000 2.574 75 A HA 0.836 5.156 4.320 0.000 0.000 0.297 75 A C -1.334 176.097 177.584 -0.256 0.000 1.062 75 A CA -0.715 51.159 52.037 -0.271 0.000 0.686 75 A CB 2.009 20.983 19.000 -0.044 0.000 1.285 75 A HN 0.811 nan 8.150 nan 0.000 0.403 76 R N 1.124 121.361 120.500 -0.438 0.000 2.744 76 R HA 0.629 4.970 4.340 0.000 0.000 0.279 76 R C -0.737 175.399 176.300 -0.273 0.000 0.977 76 R CA -0.744 55.196 56.100 -0.267 0.000 0.906 76 R CB 1.445 31.612 30.300 -0.223 0.000 1.197 76 R HN 0.477 nan 8.270 nan 0.000 0.463 77 E N 1.115 121.285 120.200 -0.049 0.000 2.107 77 E HA -0.086 4.264 4.350 0.000 0.000 0.191 77 E C 0.049 176.686 176.600 0.063 0.000 0.982 77 E CA 1.318 57.774 56.400 0.094 0.000 0.809 77 E CB -0.066 29.696 29.700 0.102 0.000 0.756 77 E HN 0.736 nan 8.360 nan 0.000 0.459 78 N N -0.887 117.809 118.700 -0.006 0.000 3.243 78 N HA -0.072 4.668 4.740 0.000 0.000 0.280 78 N C 0.542 175.988 175.510 -0.107 0.000 1.545 78 N CA -0.362 52.674 53.050 -0.024 0.000 0.854 78 N CB 0.590 39.108 38.487 0.052 0.000 1.612 78 N HN -0.231 nan 8.380 nan 0.000 0.577 79 E N -0.521 119.563 120.200 -0.193 0.000 2.338 79 E HA -0.172 4.178 4.350 0.000 0.000 0.197 79 E C -0.105 176.260 176.600 -0.392 0.000 1.007 79 E CA 1.225 57.435 56.400 -0.317 0.000 0.849 79 E CB -0.523 28.949 29.700 -0.380 0.000 0.774 79 E HN 0.673 nan 8.360 nan 0.000 0.506 80 H N 0.339 119.405 119.070 -0.007 0.000 2.549 80 H HA 0.350 4.906 4.556 0.000 0.000 0.279 80 H C 0.211 175.536 175.328 -0.006 0.000 1.018 80 H CA -0.077 55.968 56.048 -0.004 0.000 1.175 80 H CB 0.589 30.353 29.762 0.003 0.000 1.485 80 H HN -0.009 nan 8.280 nan 0.000 0.543 81 S N 0.764 116.494 115.700 0.050 0.000 2.672 81 S HA 0.106 4.576 4.470 0.000 0.000 0.276 81 S C 0.410 175.014 174.600 0.007 0.000 1.207 81 S CA -0.785 57.436 58.200 0.034 0.000 1.002 81 S CB 2.275 65.488 63.200 0.021 0.000 0.998 81 S HN 0.356 nan 8.310 nan 0.000 0.542 82 E N 0.823 121.031 120.200 0.014 0.000 2.415 82 E HA 0.059 4.409 4.350 0.000 0.000 0.263 82 E C -0.939 175.657 176.600 -0.008 0.000 0.995 82 E CA -0.104 56.303 56.400 0.012 0.000 0.915 82 E CB 0.303 30.014 29.700 0.018 0.000 0.951 82 E HN 0.395 nan 8.360 nan 0.000 0.449 83 L N 5.302 126.524 121.223 -0.002 0.000 2.361 83 L HA 0.165 4.505 4.340 0.000 0.000 0.278 83 L C 0.207 177.086 176.870 0.016 0.000 1.113 83 L CA 0.269 55.094 54.840 -0.025 0.000 0.849 83 L CB 0.459 42.502 42.059 -0.027 0.000 1.155 83 L HN 0.441 nan 8.230 nan 0.000 0.452 84 K N 2.758 123.156 120.400 -0.004 0.000 2.164 84 K HA 0.485 4.806 4.320 0.000 0.000 0.258 84 K C -0.925 175.686 176.600 0.019 0.000 0.951 84 K CA -0.883 55.415 56.287 0.019 0.000 0.844 84 K CB 2.468 34.981 32.500 0.021 0.000 1.099 84 K HN 0.217 nan 8.250 nan 0.000 0.435 85 V N 4.232 124.163 119.914 0.029 0.000 2.488 85 V HA 0.158 4.278 4.120 0.000 0.000 0.277 85 V C -0.036 176.073 176.094 0.025 0.000 1.046 85 V CA -0.388 61.925 62.300 0.021 0.000 0.986 85 V CB 0.240 32.065 31.823 0.004 0.000 0.989 85 V HN 0.522 nan 8.190 nan 0.000 0.475 86 L N 4.470 125.713 121.223 0.034 0.000 2.298 86 L HA 0.414 4.754 4.340 0.000 0.000 0.284 86 L C 0.561 177.462 176.870 0.052 0.000 1.013 86 L CA -0.220 54.649 54.840 0.050 0.000 0.824 86 L CB 1.647 43.749 42.059 0.071 0.000 1.221 86 L HN 0.607 nan 8.230 nan 0.000 0.418 87 S N 4.178 119.907 115.700 0.049 0.000 2.558 87 S HA 0.083 4.553 4.470 0.000 0.000 0.287 87 S C -2.097 172.548 174.600 0.075 0.000 1.321 87 S CA -0.743 57.491 58.200 0.057 0.000 1.048 87 S CB -0.028 63.206 63.200 0.056 0.000 0.844 87 S HN 0.432 nan 8.310 nan 0.000 0.512 88 P HA 0.081 nan 4.420 nan 0.000 0.265 88 P C 0.453 177.815 177.300 0.104 0.000 1.193 88 P CA -0.418 62.742 63.100 0.100 0.000 0.765 88 P CB -0.268 31.495 31.700 0.105 0.000 0.823 89 C N 1.380 120.744 119.300 0.106 0.000 2.705 89 C HA 0.398 4.858 4.460 0.000 0.000 0.365 89 C C 2.397 177.466 174.990 0.133 0.000 1.353 89 C CA 0.420 59.502 59.018 0.108 0.000 2.339 89 C CB -0.835 26.962 27.740 0.095 0.000 2.576 89 C HN 0.736 nan 8.230 nan 0.000 0.716 90 G N 0.518 109.401 108.800 0.139 0.000 2.450 90 G HA2 -0.098 3.863 3.960 0.000 0.000 0.220 90 G HA3 -0.098 3.863 3.960 0.000 0.000 0.220 90 G C 1.204 176.219 174.900 0.191 0.000 1.130 90 G CA 1.263 46.469 45.100 0.176 0.000 0.760 90 G HN 0.813 nan 8.290 nan 0.000 0.557 91 V N 0.141 120.148 119.914 0.154 0.000 2.307 91 V HA -0.188 3.932 4.120 0.000 0.000 0.245 91 V C 2.936 179.136 176.094 0.177 0.000 1.045 91 V CA 1.742 64.134 62.300 0.153 0.000 1.024 91 V CB -0.713 31.178 31.823 0.114 0.000 0.651 91 V HN 0.464 nan 8.190 nan 0.000 0.449 92 c N -0.603 118.096 118.600 0.165 0.000 2.446 92 c HA -0.105 4.465 4.570 0.000 0.000 0.279 92 c C 2.864 177.077 174.090 0.206 0.000 1.366 92 c CA 0.623 57.058 56.329 0.177 0.000 1.763 92 c CB -0.962 41.638 42.510 0.151 0.000 1.929 92 c HN 0.600 nan 8.230 nan 0.000 0.509 93 Q N 0.324 120.249 119.800 0.208 0.000 2.096 93 Q HA -0.187 4.153 4.340 0.000 0.000 0.204 93 Q C 2.195 178.411 176.000 0.360 0.000 0.982 93 Q CA 1.361 57.308 55.803 0.240 0.000 0.850 93 Q CB -0.125 28.764 28.738 0.251 0.000 0.901 93 Q HN 0.631 nan 8.270 nan 0.000 0.422 94 E N 0.602 121.029 120.200 0.378 0.000 2.077 94 E HA -0.168 4.182 4.350 0.000 0.000 0.193 94 E C 1.976 178.817 176.600 0.401 0.000 0.989 94 E CA 1.041 57.709 56.400 0.446 0.000 0.800 94 E CB -0.121 29.811 29.700 0.387 0.000 0.746 94 E HN 0.358 nan 8.360 nan 0.000 0.452 95 R N 0.388 121.077 120.500 0.316 0.000 2.073 95 R HA -0.048 4.292 4.340 0.000 0.000 0.234 95 R C 2.679 179.204 176.300 0.376 0.000 1.134 95 R CA 0.965 57.247 56.100 0.304 0.000 0.952 95 R CB -0.505 29.956 30.300 0.270 0.000 0.850 95 R HN 0.155 nan 8.270 nan 0.000 0.433 96 L N -0.390 121.054 121.223 0.369 0.000 2.131 96 L HA -0.135 4.205 4.340 0.000 0.000 0.210 96 L C 2.120 179.172 176.870 0.303 0.000 1.092 96 L CA 1.028 56.109 54.840 0.402 0.000 0.759 96 L CB -0.323 41.848 42.059 0.187 0.000 0.903 96 L HN 0.106 nan 8.230 nan 0.000 0.435 97 F N -1.165 118.885 119.950 0.167 0.000 2.408 97 F HA -0.279 4.248 4.527 0.000 0.000 0.300 97 F C 2.392 178.291 175.800 0.165 0.000 1.090 97 F CA 0.879 58.911 58.000 0.054 0.000 1.427 97 F CB -0.225 38.780 39.000 0.009 0.000 1.070 97 F HN 0.053 nan 8.300 nan 0.000 0.549 98 Y N -0.134 120.295 120.300 0.215 0.000 2.132 98 Y HA -0.332 4.219 4.550 0.000 0.000 0.280 98 Y C 1.705 177.554 175.900 -0.084 0.000 1.193 98 Y CA 1.856 59.931 58.100 -0.041 0.000 1.157 98 Y CB -0.503 37.630 38.460 -0.545 0.000 0.966 98 Y HN 0.091 nan 8.280 nan 0.000 0.511 99 W N 0.967 122.288 121.300 0.035 0.000 3.353 99 W HA 0.441 5.102 4.660 0.000 0.000 0.304 99 W C 0.863 177.103 176.519 -0.464 0.000 1.273 99 W CA 1.099 58.347 57.345 -0.161 0.000 1.773 99 W CB -0.614 28.800 29.460 -0.077 0.000 1.095 99 W HN 0.320 nan 8.180 nan 0.000 0.676 100 G N 1.027 109.417 108.800 -0.683 0.000 2.603 100 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 100 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 100 G C -1.987 172.249 174.900 -1.106 0.000 1.286 100 G CA -0.671 43.505 45.100 -1.541 0.000 0.871 100 G HN -0.237 nan 8.290 nan 0.000 0.568 101 P HA 0.109 nan 4.420 nan 0.000 0.237 101 P C 0.892 177.877 177.300 -0.525 0.000 1.178 101 P CA 1.028 63.676 63.100 -0.752 0.000 0.766 101 P CB 0.287 31.769 31.700 -0.363 0.000 0.876 102 E N -0.526 119.404 120.200 -0.450 0.000 2.474 102 E HA 0.089 4.439 4.350 0.000 0.000 0.195 102 E C 0.408 176.806 176.600 -0.337 0.000 1.039 102 E CA -0.234 55.974 56.400 -0.320 0.000 0.881 102 E CB 0.110 29.664 29.700 -0.245 0.000 0.970 102 E HN 0.094 nan 8.360 nan 0.000 0.486 103 V N 3.249 122.935 119.914 -0.380 0.000 2.644 103 V HA -0.115 4.005 4.120 0.000 0.000 0.305 103 V C 0.725 176.620 176.094 -0.331 0.000 1.053 103 V CA 0.596 62.687 62.300 -0.349 0.000 1.186 103 V CB 0.401 32.055 31.823 -0.282 0.000 0.895 103 V HN 0.097 nan 8.190 nan 0.000 0.490 104 Q N 3.445 123.001 119.800 -0.408 0.000 2.278 104 Q HA 0.393 4.733 4.340 0.000 0.000 0.257 104 Q C -0.769 175.210 176.000 -0.035 0.000 0.928 104 Q CA -0.213 55.406 55.803 -0.307 0.000 0.932 104 Q CB 1.686 30.037 28.738 -0.645 0.000 1.221 104 Q HN 0.819 nan 8.270 nan 0.000 0.434 105 C N 1.512 120.921 119.300 0.181 0.000 2.379 105 C HA 0.717 5.178 4.460 0.000 0.000 0.323 105 C C 0.547 175.730 174.990 0.321 0.000 1.262 105 C CA -1.059 58.119 59.018 0.267 0.000 1.581 105 C CB 1.029 28.826 27.740 0.095 0.000 2.221 105 C HN 0.861 nan 8.230 nan 0.000 0.497 106 A N 3.667 126.604 122.820 0.195 0.000 2.454 106 A HA 0.580 4.901 4.320 0.000 0.000 0.260 106 A C -0.067 177.480 177.584 -0.060 0.000 1.106 106 A CA -0.085 51.830 52.037 -0.203 0.000 0.780 106 A CB -0.124 18.685 19.000 -0.319 0.000 1.044 106 A HN 0.915 nan 8.150 nan 0.000 0.498 107 I N -0.101 120.426 120.570 -0.072 0.000 2.498 107 I HA 0.531 4.702 4.170 0.000 0.000 0.301 107 I C 0.339 176.442 176.117 -0.023 0.000 0.984 107 I CA -0.515 60.773 61.300 -0.020 0.000 1.204 107 I CB 1.463 39.460 38.000 -0.006 0.000 1.362 107 I HN 0.402 nan 8.210 nan 0.000 0.471 108 T N 5.515 120.071 114.554 0.003 0.000 2.928 108 T HA 0.181 4.531 4.350 0.000 0.000 0.305 108 T C -0.151 174.550 174.700 0.002 0.000 1.035 108 T CA -0.009 62.096 62.100 0.009 0.000 1.145 108 T CB -0.415 68.467 68.868 0.025 0.000 0.963 108 T HN 0.907 nan 8.240 nan 0.000 0.545 109 N N 0.608 119.306 118.700 -0.002 0.000 2.636 109 N HA 0.298 5.038 4.740 0.000 0.000 0.261 109 N C 0.514 176.022 175.510 -0.003 0.000 1.195 109 N CA -0.616 52.431 53.050 -0.005 0.000 0.902 109 N CB 1.291 39.767 38.487 -0.018 0.000 1.627 109 N HN 0.433 nan 8.380 nan 0.000 0.491 110 A N 1.573 124.393 122.820 -0.000 0.000 1.986 110 A HA -0.169 4.151 4.320 0.000 0.000 0.220 110 A C 1.647 179.229 177.584 -0.003 0.000 1.171 110 A CA 1.399 53.437 52.037 0.002 0.000 0.640 110 A CB -0.404 18.598 19.000 0.003 0.000 0.811 110 A HN 0.747 nan 8.150 nan 0.000 0.451 111 K N -0.978 119.415 120.400 -0.012 0.000 2.426 111 K HA 0.025 4.345 4.320 0.000 0.000 0.193 111 K C -0.108 176.477 176.600 -0.025 0.000 1.028 111 K CA 0.305 56.581 56.287 -0.019 0.000 1.047 111 K CB 0.309 32.793 32.500 -0.027 0.000 0.821 111 K HN 0.360 nan 8.250 nan 0.000 0.513 112 Q N 0.549 120.337 119.800 -0.020 0.000 2.480 112 Q HA -0.192 4.149 4.340 0.000 0.000 0.265 112 Q C -0.924 175.043 176.000 -0.054 0.000 1.072 112 Q CA 1.016 56.809 55.803 -0.017 0.000 1.018 112 Q CB -2.370 26.373 28.738 0.009 0.000 1.433 112 Q HN 0.372 nan 8.270 nan 0.000 0.513 113 D N 0.429 120.786 120.400 -0.072 0.000 2.368 113 D HA 0.169 4.809 4.640 0.000 0.000 0.240 113 D C 0.885 177.106 176.300 -0.132 0.000 1.169 113 D CA -0.209 53.726 54.000 -0.108 0.000 0.906 113 D CB 0.588 41.336 40.800 -0.087 0.000 1.187 113 D HN 0.016 nan 8.370 nan 0.000 0.435 114 I N 2.463 122.926 120.570 -0.178 0.000 2.291 114 I HA 0.248 4.419 4.170 0.000 0.000 0.292 114 I C 0.220 176.172 176.117 -0.275 0.000 1.064 114 I CA -0.153 60.995 61.300 -0.253 0.000 1.269 114 I CB -0.446 37.405 38.000 -0.249 0.000 1.418 114 I HN 0.131 nan 8.210 nan 0.000 0.485 115 I N 6.589 126.979 120.570 -0.301 0.000 2.439 115 I HA 0.311 4.481 4.170 0.000 0.000 0.283 115 I C -0.626 175.359 176.117 -0.219 0.000 1.023 115 I CA -0.489 60.700 61.300 -0.185 0.000 1.100 115 I CB 1.384 39.330 38.000 -0.091 0.000 1.238 115 I HN 0.164 nan 8.210 nan 0.000 0.445 116 F N 5.810 125.772 119.950 0.019 0.000 2.394 116 F HA 0.506 5.033 4.527 0.000 0.000 0.340 116 F C 0.446 176.240 175.800 -0.011 0.000 1.105 116 F CA -0.339 57.673 58.000 0.020 0.000 1.124 116 F CB 1.116 40.154 39.000 0.063 0.000 1.145 116 F HN 0.228 nan 8.300 nan 0.000 0.505 117 K N 4.396 124.901 120.400 0.175 0.000 2.426 117 K HA 0.441 4.761 4.320 0.000 0.000 0.251 117 K C -2.822 173.783 176.600 0.007 0.000 0.941 117 K CA -1.993 54.333 56.287 0.064 0.000 0.808 117 K CB 2.516 35.035 32.500 0.031 0.000 1.265 117 K HN 0.225 nan 8.250 nan 0.000 0.432 118 P HA 0.095 nan 4.420 nan 0.000 0.274 118 P C 0.765 177.969 177.300 -0.161 0.000 1.231 118 P CA -0.299 62.718 63.100 -0.138 0.000 0.790 118 P CB 0.833 32.443 31.700 -0.151 0.000 0.951 119 L N 1.578 122.630 121.223 -0.284 0.000 2.089 119 L HA -0.255 4.086 4.340 0.000 0.000 0.213 119 L C 2.520 179.256 176.870 -0.223 0.000 1.079 119 L CA 2.140 56.756 54.840 -0.373 0.000 0.758 119 L CB -0.724 40.798 42.059 -0.894 0.000 0.891 119 L HN 0.535 nan 8.230 nan 0.000 0.433 120 K N -0.191 120.095 120.400 -0.189 0.000 2.280 120 K HA -0.196 4.125 4.320 0.000 0.000 0.202 120 K C 1.432 178.020 176.600 -0.021 0.000 1.047 120 K CA 1.532 57.803 56.287 -0.026 0.000 0.942 120 K CB -0.201 32.276 32.500 -0.039 0.000 0.739 120 K HN 0.443 nan 8.250 nan 0.000 0.457 121 E N 0.524 120.699 120.200 -0.043 0.000 2.318 121 E HA -0.016 4.335 4.350 0.000 0.000 0.193 121 E C 1.714 178.315 176.600 0.002 0.000 0.998 121 E CA 0.196 56.581 56.400 -0.026 0.000 0.859 121 E CB 0.074 29.759 29.700 -0.025 0.000 0.812 121 E HN 0.139 nan 8.360 nan 0.000 0.492 122 L N 0.631 121.862 121.223 0.013 0.000 2.156 122 L HA -0.092 4.248 4.340 0.000 0.000 0.208 122 L C 1.008 177.941 176.870 0.104 0.000 1.095 122 L CA 1.360 56.231 54.840 0.053 0.000 0.770 122 L CB 0.188 42.275 42.059 0.046 0.000 0.914 122 L HN -0.027 nan 8.230 nan 0.000 0.439 123 Q N -0.203 119.677 119.800 0.133 0.000 2.907 123 Q HA 0.245 4.585 4.340 0.000 0.000 0.262 123 Q C -1.797 174.270 176.000 0.113 0.000 0.997 123 Q CA -1.377 54.545 55.803 0.198 0.000 0.797 123 Q CB 1.181 30.131 28.738 0.353 0.000 1.228 123 Q HN 0.152 nan 8.270 nan 0.000 0.466 124 P HA -0.092 nan 4.420 nan 0.000 0.234 124 P C -0.008 176.969 177.300 -0.538 0.000 1.167 124 P CA 1.044 63.961 63.100 -0.306 0.000 0.763 124 P CB 0.120 31.546 31.700 -0.457 0.000 0.835 125 Y N -2.152 118.225 120.300 0.128 0.000 2.713 125 Y HA 0.269 4.819 4.550 0.000 0.000 0.269 125 Y C 0.771 176.738 175.900 0.112 0.000 1.106 125 Y CA -1.276 56.886 58.100 0.102 0.000 1.174 125 Y CB -1.134 37.374 38.460 0.080 0.000 1.186 125 Y HN -0.040 nan 8.280 nan 0.000 0.555 126 H N 0.971 120.080 119.070 0.065 0.000 2.897 126 H HA -0.102 4.454 4.556 0.000 0.000 0.347 126 H C 1.323 176.603 175.328 -0.081 0.000 1.068 126 H CA 0.141 56.148 56.048 -0.067 0.000 1.426 126 H CB 0.591 30.152 29.762 -0.335 0.000 1.410 126 H HN 0.539 nan 8.280 nan 0.000 0.597 127 W N 3.367 124.333 121.300 -0.556 0.000 2.364 127 W HA -0.192 4.469 4.660 0.000 0.000 0.281 127 W C 1.198 177.613 176.519 -0.173 0.000 1.219 127 W CA 1.242 58.401 57.345 -0.311 0.000 1.220 127 W CB -1.508 27.778 29.460 -0.289 0.000 1.127 127 W HN 0.643 nan 8.180 nan 0.000 0.556 128 T N -0.418 113.523 114.554 -1.021 0.000 2.897 128 T HA -0.291 4.059 4.350 0.000 0.000 0.271 128 T C 1.453 176.090 174.700 -0.105 0.000 1.084 128 T CA 1.818 63.538 62.100 -0.632 0.000 1.123 128 T CB -0.552 68.024 68.868 -0.486 0.000 0.865 128 T HN 0.153 nan 8.240 nan 0.000 0.496 129 E N 2.159 122.347 120.200 -0.021 0.000 2.204 129 E HA 0.026 4.376 4.350 0.000 0.000 0.195 129 E C 2.154 178.759 176.600 0.008 0.000 0.990 129 E CA 1.112 57.563 56.400 0.084 0.000 0.821 129 E CB -0.875 28.880 29.700 0.093 0.000 0.750 129 E HN 0.669 nan 8.360 nan 0.000 0.477 130 A N -0.660 122.091 122.820 -0.115 0.000 2.121 130 A HA -0.106 4.214 4.320 0.000 0.000 0.218 130 A C 0.501 177.771 177.584 -0.524 0.000 1.154 130 A CA 0.960 52.790 52.037 -0.345 0.000 0.679 130 A CB -0.344 18.348 19.000 -0.513 0.000 0.795 130 A HN 0.344 nan 8.150 nan 0.000 0.458 131 Y N -1.516 118.825 120.300 0.067 0.000 2.634 131 Y HA 0.198 4.748 4.550 0.000 0.000 0.292 131 Y C 1.326 177.210 175.900 -0.028 0.000 0.996 131 Y CA -1.066 57.048 58.100 0.022 0.000 1.165 131 Y CB -0.751 37.719 38.460 0.017 0.000 1.194 131 Y HN 0.485 nan 8.280 nan 0.000 0.585 132 H N 0.827 119.906 119.070 0.015 0.000 2.265 132 H HA -0.171 4.386 4.556 0.000 0.000 0.295 132 H C 0.760 176.074 175.328 -0.024 0.000 1.084 132 H CA 2.557 58.605 56.048 -0.001 0.000 1.261 132 H CB 0.321 30.094 29.762 0.019 0.000 1.360 132 H HN 0.357 nan 8.280 nan 0.000 0.487 133 D N 0.419 120.871 120.400 0.088 0.000 2.123 133 D HA -0.156 4.484 4.640 0.000 0.000 0.196 133 D C 2.185 178.431 176.300 -0.090 0.000 0.992 133 D CA 1.010 55.018 54.000 0.014 0.000 0.833 133 D CB -0.426 40.423 40.800 0.081 0.000 0.954 133 D HN 0.592 nan 8.370 nan 0.000 0.455 134 E N -0.342 119.815 120.200 -0.071 0.000 2.077 134 E HA -0.161 4.189 4.350 0.000 0.000 0.193 134 E C 1.878 178.308 176.600 -0.284 0.000 0.989 134 E CA 0.806 57.133 56.400 -0.122 0.000 0.800 134 E CB 0.128 29.792 29.700 -0.059 0.000 0.746 134 E HN 0.077 nan 8.360 nan 0.000 0.452 135 M N 0.471 119.811 119.600 -0.433 0.000 2.193 135 M HA -0.109 4.371 4.480 0.000 0.000 0.265 135 M C 2.620 178.344 176.300 -0.960 0.000 1.071 135 M CA 0.921 55.661 55.300 -0.933 0.000 1.140 135 M CB -1.083 30.777 32.600 -1.232 0.000 1.369 135 M HN 0.191 nan 8.290 nan 0.000 0.423 136 V N -1.090 118.509 119.914 -0.524 0.000 2.392 136 V HA -0.271 3.849 4.120 0.000 0.000 0.249 136 V C 2.354 178.387 176.094 -0.102 0.000 1.059 136 V CA 2.164 64.373 62.300 -0.152 0.000 1.051 136 V CB -1.237 30.482 31.823 -0.175 0.000 0.658 136 V HN 0.412 nan 8.190 nan 0.000 0.455 137 K N -0.127 120.176 120.400 -0.161 0.000 1.991 137 K HA -0.218 4.102 4.320 0.000 0.000 0.212 137 K C 2.396 178.923 176.600 -0.121 0.000 1.049 137 K CA 2.014 58.236 56.287 -0.108 0.000 0.932 137 K CB -0.271 32.168 32.500 -0.101 0.000 0.717 137 K HN 0.534 nan 8.250 nan 0.000 0.441 138 E N 0.050 120.109 120.200 -0.234 0.000 2.065 138 E HA -0.236 4.114 4.350 0.000 0.000 0.201 138 E C 1.920 178.442 176.600 -0.131 0.000 1.016 138 E CA 1.275 57.530 56.400 -0.242 0.000 0.818 138 E CB -0.343 29.104 29.700 -0.422 0.000 0.749 138 E HN 0.531 nan 8.360 nan 0.000 0.453 139 W N 1.042 122.268 121.300 -0.122 0.000 2.425 139 W HA -0.054 4.606 4.660 0.000 0.000 0.277 139 W C 2.462 178.935 176.519 -0.078 0.000 1.231 139 W CA 1.387 58.656 57.345 -0.127 0.000 1.248 139 W CB -1.142 28.259 29.460 -0.098 0.000 1.117 139 W HN 0.119 nan 8.180 nan 0.000 0.568 140 S N -0.529 115.259 115.700 0.146 0.000 2.603 140 S HA -0.052 4.418 4.470 0.000 0.000 0.229 140 S C 0.997 175.634 174.600 0.061 0.000 0.972 140 S CA 0.922 59.175 58.200 0.088 0.000 0.935 140 S CB -0.846 62.388 63.200 0.056 0.000 0.769 140 S HN 0.146 nan 8.310 nan 0.000 0.536 141 T N 0.000 114.585 114.554 0.051 0.000 3.816 141 T HA 0.000 4.350 4.350 0.000 0.000 0.228 141 T CA 0.000 62.128 62.100 0.046 0.000 1.349 141 T CB 0.000 68.882 68.868 0.024 0.000 0.612 141 T HN 0.000 nan 8.240 nan 0.000 0.658