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 3ccq_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 R N 0.826 121.356 120.500 0.050 0.000 2.640 2 R HA 0.340 4.680 4.340 0.000 0.000 0.270 2 R C 0.759 177.118 176.300 0.097 0.000 1.024 2 R CA 0.809 56.936 56.100 0.046 0.000 1.085 2 R CB 0.386 30.691 30.300 0.008 0.000 0.963 2 R HN 0.899 nan 8.270 nan 0.000 0.426 3 S N 1.390 117.143 115.700 0.088 0.000 2.617 3 S HA 0.246 4.716 4.470 0.000 0.000 0.269 3 S C 1.191 175.867 174.600 0.127 0.000 1.292 3 S CA -0.373 57.880 58.200 0.089 0.000 1.010 3 S CB 1.833 65.133 63.200 0.167 0.000 0.944 3 S HN 0.681 nan 8.310 nan 0.000 0.536 4 A N 1.082 123.869 122.820 -0.054 0.000 1.972 4 A HA 0.014 4.334 4.320 0.000 0.000 0.219 4 A C 1.712 179.342 177.584 0.077 0.000 1.169 4 A CA 1.136 53.158 52.037 -0.024 0.000 0.635 4 A CB -1.272 17.570 19.000 -0.262 0.000 0.810 4 A HN 0.934 nan 8.150 nan 0.000 0.446 5 Y N 1.030 121.416 120.300 0.143 0.000 2.181 5 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 5 Y C 3.060 179.016 175.900 0.093 0.000 1.146 5 Y CA 1.295 59.453 58.100 0.097 0.000 1.164 5 Y CB -0.412 38.077 38.460 0.049 0.000 0.982 5 Y HN 0.487 nan 8.280 nan 0.000 0.515 6 S N -0.405 115.422 115.700 0.213 0.000 2.440 6 S HA -0.283 4.187 4.470 0.000 0.000 0.240 6 S C 1.489 176.058 174.600 -0.051 0.000 1.014 6 S CA 1.458 59.675 58.200 0.028 0.000 0.980 6 S CB -0.984 62.157 63.200 -0.098 0.000 0.775 6 S HN 0.535 nan 8.310 nan 0.000 0.499 7 Y N 1.297 121.643 120.300 0.076 0.000 2.314 7 Y HA 0.286 4.836 4.550 0.000 0.000 0.294 7 Y C 2.275 178.235 175.900 0.101 0.000 1.119 7 Y CA 0.660 58.800 58.100 0.066 0.000 1.179 7 Y CB -0.269 38.212 38.460 0.036 0.000 1.025 7 Y HN 0.253 nan 8.280 nan 0.000 0.541 8 I N -0.370 120.370 120.570 0.283 0.000 2.252 8 I HA -0.265 3.905 4.170 0.000 0.000 0.245 8 I C 2.580 178.875 176.117 0.297 0.000 1.102 8 I CA 1.294 62.761 61.300 0.278 0.000 1.385 8 I CB -0.399 37.738 38.000 0.228 0.000 1.064 8 I HN 0.081 nan 8.210 nan 0.000 0.414 9 R N 1.321 121.935 120.500 0.190 0.000 2.070 9 R HA -0.243 4.097 4.340 0.000 0.000 0.233 9 R C 1.940 178.333 176.300 0.155 0.000 1.137 9 R CA 2.392 58.579 56.100 0.144 0.000 0.945 9 R CB -0.331 30.010 30.300 0.068 0.000 0.845 9 R HN 0.253 nan 8.270 nan 0.000 0.430 10 D N -0.594 119.859 120.400 0.089 0.000 2.221 10 D HA -0.120 4.520 4.640 0.000 0.000 0.204 10 D C 1.592 177.936 176.300 0.072 0.000 0.982 10 D CA 1.286 55.313 54.000 0.046 0.000 0.857 10 D CB 0.095 40.871 40.800 -0.039 0.000 0.934 10 D HN 0.448 nan 8.370 nan 0.000 0.475 11 A N -0.559 122.331 122.820 0.117 0.000 1.897 11 A HA -0.079 4.241 4.320 0.000 0.000 0.215 11 A C 1.598 179.155 177.584 -0.046 0.000 1.181 11 A CA 0.619 52.678 52.037 0.037 0.000 0.620 11 A CB -1.002 18.028 19.000 0.050 0.000 0.821 11 A HN 0.403 nan 8.150 nan 0.000 0.443 12 W N 0.648 121.967 121.300 0.032 0.000 2.961 12 W HA 0.117 4.777 4.660 -0.000 0.000 0.240 12 W C 1.800 178.336 176.519 0.030 0.000 1.305 12 W CA 0.754 58.120 57.345 0.034 0.000 1.465 12 W CB 0.131 29.610 29.460 0.032 0.000 1.135 12 W HN 0.291 nan 8.180 nan 0.000 0.688 13 K N -0.022 120.469 120.400 0.152 0.000 2.217 13 K HA -0.043 4.277 4.320 0.000 0.000 0.202 13 K C 0.260 176.892 176.600 0.053 0.000 1.051 13 K CA 0.769 57.116 56.287 0.100 0.000 0.952 13 K CB -0.054 32.484 32.500 0.062 0.000 0.736 13 K HN -0.005 nan 8.250 nan 0.000 0.453 14 N N 0.728 119.427 118.700 -0.002 0.000 2.752 14 N HA 0.095 4.835 4.740 0.000 0.000 0.260 14 N C -2.461 172.977 175.510 -0.121 0.000 1.562 14 N CA -0.890 52.138 53.050 -0.038 0.000 0.788 14 N CB 1.436 39.903 38.487 -0.033 0.000 1.192 14 N HN -0.017 nan 8.380 nan 0.000 0.503 15 P HA -0.012 nan 4.420 nan 0.000 0.242 15 P C 0.986 178.164 177.300 -0.204 0.000 1.198 15 P CA 0.631 63.534 63.100 -0.328 0.000 0.756 15 P CB 0.101 31.605 31.700 -0.327 0.000 0.911 16 G N -1.256 107.473 108.800 -0.117 0.000 2.939 16 G HA2 0.050 4.010 3.960 0.000 0.000 0.216 16 G HA3 0.050 4.010 3.960 0.000 0.000 0.216 16 G C 0.183 175.034 174.900 -0.082 0.000 1.125 16 G CA -0.040 45.013 45.100 -0.078 0.000 0.766 16 G HN 0.199 nan 8.290 nan 0.000 0.541 17 D N -0.267 120.078 120.400 -0.092 0.000 2.449 17 D HA 0.508 5.148 4.640 0.000 0.000 0.250 17 D C 1.042 177.285 176.300 -0.095 0.000 1.050 17 D CA 0.485 54.437 54.000 -0.080 0.000 1.024 17 D CB 1.224 41.989 40.800 -0.059 0.000 1.218 17 D HN 0.292 nan 8.370 nan 0.000 0.566 18 G N 0.187 108.941 108.800 -0.076 0.000 2.633 18 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 18 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 18 G C 0.725 175.574 174.900 -0.084 0.000 1.310 18 G CA 0.470 45.527 45.100 -0.071 0.000 0.914 18 G HN 0.538 nan 8.290 nan 0.000 0.569 19 Q N -0.975 118.782 119.800 -0.071 0.000 2.124 19 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 19 Q C 2.794 178.738 176.000 -0.094 0.000 0.977 19 Q CA 1.556 57.318 55.803 -0.068 0.000 0.850 19 Q CB -0.158 28.554 28.738 -0.043 0.000 0.901 19 Q HN 0.540 nan 8.270 nan 0.000 0.429 20 L N 1.007 122.148 121.223 -0.138 0.000 2.081 20 L HA -0.219 4.121 4.340 0.000 0.000 0.212 20 L C 2.117 178.856 176.870 -0.218 0.000 1.080 20 L CA 2.096 56.796 54.840 -0.233 0.000 0.754 20 L CB -0.886 40.921 42.059 -0.420 0.000 0.893 20 L HN 0.151 nan 8.230 nan 0.000 0.433 21 A N -0.781 121.938 122.820 -0.169 0.000 1.845 21 A HA -0.291 4.029 4.320 0.000 0.000 0.215 21 A C 2.342 179.884 177.584 -0.069 0.000 1.195 21 A CA 1.836 53.799 52.037 -0.123 0.000 0.616 21 A CB -0.883 18.052 19.000 -0.108 0.000 0.832 21 A HN 0.589 nan 8.150 nan 0.000 0.443 22 E N -0.479 119.676 120.200 -0.075 0.000 2.118 22 E HA -0.182 4.168 4.350 0.000 0.000 0.195 22 E C 1.975 178.592 176.600 0.028 0.000 0.992 22 E CA 0.997 57.374 56.400 -0.039 0.000 0.804 22 E CB -0.187 29.470 29.700 -0.071 0.000 0.741 22 E HN 0.613 nan 8.360 nan 0.000 0.458 23 L N 0.484 121.688 121.223 -0.032 0.000 1.994 23 L HA -0.238 4.102 4.340 0.000 0.000 0.208 23 L C 2.743 179.551 176.870 -0.104 0.000 1.071 23 L CA 1.158 55.969 54.840 -0.048 0.000 0.745 23 L CB -0.283 41.743 42.059 -0.054 0.000 0.892 23 L HN 0.242 nan 8.230 nan 0.000 0.431 24 Q N -1.094 118.628 119.800 -0.130 0.000 2.061 24 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 24 Q C 1.837 177.734 176.000 -0.170 0.000 0.984 24 Q CA 2.054 57.730 55.803 -0.212 0.000 0.846 24 Q CB -0.643 28.006 28.738 -0.149 0.000 0.902 24 Q HN 0.622 nan 8.270 nan 0.000 0.421 25 W N 1.819 122.996 121.300 -0.204 0.000 2.350 25 W HA -0.217 4.443 4.660 -0.000 0.000 0.289 25 W C 1.896 178.307 176.519 -0.179 0.000 1.215 25 W CA 1.684 58.935 57.345 -0.157 0.000 1.236 25 W CB 0.136 29.532 29.460 -0.107 0.000 1.130 25 W HN 0.233 nan 8.180 nan 0.000 0.541 26 Q N -0.572 119.212 119.800 -0.025 0.000 2.089 26 Q HA -0.062 4.278 4.340 0.000 0.000 0.195 26 Q C 2.350 178.133 176.000 -0.360 0.000 0.963 26 Q CA 1.107 56.802 55.803 -0.180 0.000 0.834 26 Q CB -0.330 28.404 28.738 -0.005 0.000 0.906 26 Q HN 0.260 nan 8.270 nan 0.000 0.452 27 R N 0.878 121.100 120.500 -0.464 0.000 2.070 27 R HA -0.158 4.182 4.340 0.000 0.000 0.233 27 R C 2.292 177.941 176.300 -1.086 0.000 1.137 27 R CA 1.550 57.177 56.100 -0.788 0.000 0.945 27 R CB -0.236 29.398 30.300 -1.110 0.000 0.845 27 R HN 0.324 nan 8.270 nan 0.000 0.430 28 Q N 0.547 119.696 119.800 -1.084 0.000 2.173 28 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 28 Q C 2.158 177.926 176.000 -0.386 0.000 0.989 28 Q CA 1.636 56.953 55.803 -0.810 0.000 0.872 28 Q CB -0.120 28.332 28.738 -0.476 0.000 0.909 28 Q HN 0.480 nan 8.270 nan 0.000 0.420 29 Q N 0.348 119.911 119.800 -0.395 0.000 2.135 29 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 29 Q C 1.737 177.647 176.000 -0.150 0.000 0.981 29 Q CA 1.425 57.065 55.803 -0.272 0.000 0.856 29 Q CB -0.011 28.505 28.738 -0.370 0.000 0.902 29 Q HN 0.480 nan 8.270 nan 0.000 0.425 30 E N -0.558 119.538 120.200 -0.173 0.000 2.076 30 E HA -0.131 4.219 4.350 0.000 0.000 0.190 30 E C 1.703 178.370 176.600 0.111 0.000 0.979 30 E CA 0.534 56.913 56.400 -0.035 0.000 0.807 30 E CB 0.009 29.690 29.700 -0.031 0.000 0.761 30 E HN 0.379 nan 8.360 nan 0.000 0.454 31 W N 1.541 122.721 121.300 -0.200 0.000 2.335 31 W HA -0.086 4.574 4.660 -0.000 0.000 0.311 31 W C 2.081 178.623 176.519 0.039 0.000 1.213 31 W CA 0.684 57.885 57.345 -0.240 0.000 1.274 31 W CB -0.835 28.145 29.460 -0.801 0.000 1.148 31 W HN 0.041 nan 8.180 nan 0.000 0.498 32 R N -0.134 120.578 120.500 0.353 0.000 2.159 32 R HA -0.142 4.198 4.340 0.000 0.000 0.237 32 R C 1.102 177.540 176.300 0.231 0.000 1.131 32 R CA 1.212 57.550 56.100 0.396 0.000 0.982 32 R CB -0.466 29.998 30.300 0.274 0.000 0.868 32 R HN 0.138 nan 8.270 nan 0.000 0.453 33 N N 0.685 119.480 118.700 0.158 0.000 2.268 33 N HA 0.047 4.787 4.740 0.000 0.000 0.204 33 N C -0.343 175.230 175.510 0.104 0.000 1.124 33 N CA 0.333 53.445 53.050 0.104 0.000 0.838 33 N CB 0.535 39.057 38.487 0.058 0.000 0.994 33 N HN 0.353 nan 8.380 nan 0.000 0.489 34 E N -0.659 119.627 120.200 0.143 0.000 2.284 34 E HA 0.480 4.830 4.350 0.000 0.000 0.255 34 E C 0.782 177.447 176.600 0.109 0.000 1.052 34 E CA -0.949 55.518 56.400 0.112 0.000 0.904 34 E CB 1.040 30.802 29.700 0.103 0.000 1.217 34 E HN 0.045 nan 8.360 nan 0.000 0.438 35 G N -0.234 108.610 108.800 0.074 0.000 2.441 35 G HA2 0.178 4.138 3.960 0.000 0.000 0.258 35 G HA3 0.178 4.138 3.960 0.000 0.000 0.258 35 G C 0.574 175.517 174.900 0.071 0.000 1.487 35 G CA 0.458 45.593 45.100 0.057 0.000 1.058 35 G HN 0.495 nan 8.290 nan 0.000 0.552 36 A N -2.138 120.705 122.820 0.038 0.000 1.956 36 A HA 0.493 4.813 4.320 0.000 0.000 0.212 36 A C 0.496 178.099 177.584 0.030 0.000 1.188 36 A CA 0.797 52.852 52.037 0.029 0.000 0.675 36 A CB 0.210 19.212 19.000 0.004 0.000 0.845 36 A HN 0.594 nan 8.150 nan 0.000 0.455 37 V N 1.899 121.823 119.914 0.017 0.000 2.447 37 V HA 0.370 4.490 4.120 0.000 0.000 0.292 37 V C -1.475 174.639 176.094 0.033 0.000 1.021 37 V CA -0.720 61.596 62.300 0.027 0.000 0.850 37 V CB 1.501 33.328 31.823 0.006 0.000 1.005 37 V HN 0.314 nan 8.190 nan 0.000 0.426 38 E N 3.816 124.036 120.200 0.033 0.000 2.145 38 E HA 0.343 4.693 4.350 0.000 0.000 0.262 38 E C -0.142 176.491 176.600 0.055 0.000 0.883 38 E CA -0.644 55.774 56.400 0.030 0.000 0.748 38 E CB 2.118 31.807 29.700 -0.018 0.000 1.140 38 E HN 0.601 nan 8.360 nan 0.000 0.417 39 R N 3.788 124.368 120.500 0.134 0.000 2.570 39 R HA 0.227 4.567 4.340 0.000 0.000 0.277 39 R C 0.146 176.474 176.300 0.046 0.000 1.039 39 R CA 0.075 56.256 56.100 0.135 0.000 1.065 39 R CB 0.221 30.653 30.300 0.221 0.000 0.964 39 R HN 0.581 nan 8.270 nan 0.000 0.428 40 I N 0.307 120.881 120.570 0.007 0.000 2.647 40 I HA 0.309 4.479 4.170 0.000 0.000 0.295 40 I C 0.285 176.408 176.117 0.010 0.000 1.078 40 I CA -0.961 60.340 61.300 0.001 0.000 1.048 40 I CB 2.494 40.476 38.000 -0.030 0.000 1.239 40 I HN 0.664 nan 8.210 nan 0.000 0.421 41 E N 2.791 123.008 120.200 0.027 0.000 2.051 41 E HA -0.007 4.343 4.350 0.000 0.000 0.192 41 E C 0.027 176.659 176.600 0.053 0.000 0.991 41 E CA 1.120 57.545 56.400 0.041 0.000 0.799 41 E CB 0.243 29.969 29.700 0.044 0.000 0.748 41 E HN 0.461 nan 8.360 nan 0.000 0.449 42 R N 0.658 121.179 120.500 0.036 0.000 2.686 42 R HA 0.371 4.711 4.340 0.000 0.000 0.286 42 R C -2.640 173.639 176.300 -0.036 0.000 0.969 42 R CA -2.413 53.699 56.100 0.021 0.000 0.898 42 R CB 1.107 31.434 30.300 0.045 0.000 1.183 42 R HN -0.060 nan 8.270 nan 0.000 0.456 43 P HA 0.103 nan 4.420 nan 0.000 0.268 43 P C 0.426 177.701 177.300 -0.041 0.000 1.204 43 P CA 0.096 63.115 63.100 -0.135 0.000 0.768 43 P CB 0.647 32.128 31.700 -0.365 0.000 0.842 44 T N 1.954 116.529 114.554 0.035 0.000 2.915 44 T HA -0.058 4.292 4.350 0.000 0.000 0.269 44 T C 0.660 175.349 174.700 -0.019 0.000 1.071 44 T CA 1.204 63.354 62.100 0.083 0.000 1.132 44 T CB -0.180 68.800 68.868 0.187 0.000 0.878 44 T HN 0.341 nan 8.240 nan 0.000 0.479 45 R N 1.055 121.439 120.500 -0.193 0.000 2.402 45 R HA 0.388 4.728 4.340 0.000 0.000 0.290 45 R C 0.766 176.830 176.300 -0.395 0.000 1.321 45 R CA -0.236 55.610 56.100 -0.423 0.000 1.283 45 R CB 0.544 30.325 30.300 -0.865 0.000 1.111 45 R HN 0.174 nan 8.270 nan 0.000 0.578 46 L N 2.175 123.288 121.223 -0.184 0.000 2.042 46 L HA -0.274 4.066 4.340 0.000 0.000 0.210 46 L C 1.988 178.740 176.870 -0.197 0.000 1.076 46 L CA 2.080 56.834 54.840 -0.143 0.000 0.749 46 L CB -0.145 41.949 42.059 0.059 0.000 0.893 46 L HN 0.706 nan 8.230 nan 0.000 0.432 47 D N -0.214 120.102 120.400 -0.140 0.000 2.092 47 D HA -0.324 4.316 4.640 0.000 0.000 0.193 47 D C 1.965 178.111 176.300 -0.257 0.000 0.994 47 D CA 1.547 55.438 54.000 -0.181 0.000 0.828 47 D CB -0.271 40.506 40.800 -0.037 0.000 0.963 47 D HN 0.132 nan 8.370 nan 0.000 0.450 48 K N 1.264 121.456 120.400 -0.347 0.000 2.057 48 K HA -0.054 4.266 4.320 0.000 0.000 0.207 48 K C 2.232 178.588 176.600 -0.407 0.000 1.049 48 K CA 1.738 57.767 56.287 -0.430 0.000 0.931 48 K CB -0.631 31.433 32.500 -0.727 0.000 0.714 48 K HN 0.213 nan 8.250 nan 0.000 0.440 49 A N 0.974 123.505 122.820 -0.482 0.000 1.845 49 A HA -0.190 4.130 4.320 0.000 0.000 0.215 49 A C 2.143 179.704 177.584 -0.037 0.000 1.195 49 A CA 1.912 53.791 52.037 -0.263 0.000 0.616 49 A CB -0.613 18.108 19.000 -0.465 0.000 0.832 49 A HN 0.358 nan 8.150 nan 0.000 0.443 50 R N -0.655 119.816 120.500 -0.048 0.000 2.105 50 R HA -0.117 4.223 4.340 0.000 0.000 0.239 50 R C 2.594 178.865 176.300 -0.048 0.000 1.135 50 R CA 1.444 57.549 56.100 0.008 0.000 0.967 50 R CB -0.509 29.698 30.300 -0.156 0.000 0.861 50 R HN 0.547 nan 8.270 nan 0.000 0.442 51 S N 0.722 116.357 115.700 -0.108 0.000 2.399 51 S HA -0.166 4.304 4.470 0.000 0.000 0.231 51 S C 1.752 176.334 174.600 -0.030 0.000 1.022 51 S CA 1.279 59.429 58.200 -0.083 0.000 0.983 51 S CB 0.058 63.193 63.200 -0.107 0.000 0.803 51 S HN 0.351 nan 8.310 nan 0.000 0.480 52 Q N -0.959 118.836 119.800 -0.008 0.000 2.425 52 Q HA 0.229 4.569 4.340 0.000 0.000 0.204 52 Q C 1.309 177.360 176.000 0.084 0.000 0.933 52 Q CA 0.522 56.352 55.803 0.044 0.000 0.939 52 Q CB 0.448 29.230 28.738 0.073 0.000 1.044 52 Q HN 0.696 nan 8.270 nan 0.000 0.513 53 G N -0.226 108.626 108.800 0.087 0.000 2.425 53 G HA2 -0.248 3.712 3.960 0.000 0.000 0.177 53 G HA3 -0.248 3.712 3.960 0.000 0.000 0.177 53 G C -0.335 174.623 174.900 0.096 0.000 0.999 53 G CA -0.500 44.661 45.100 0.102 0.000 0.723 53 G HN 0.320 nan 8.290 nan 0.000 0.491 54 Y N 2.156 122.447 120.300 -0.016 0.000 2.550 54 Y HA 0.521 5.071 4.550 -0.000 0.000 0.343 54 Y C 0.407 176.282 175.900 -0.042 0.000 1.245 54 Y CA 0.680 58.762 58.100 -0.030 0.000 1.462 54 Y CB 0.536 38.979 38.460 -0.029 0.000 1.340 54 Y HN 0.121 nan 8.280 nan 0.000 0.604 55 K N 3.247 123.076 120.400 -0.952 0.000 2.542 55 K HA 0.565 4.885 4.320 0.000 0.000 0.259 55 K C -1.502 174.549 176.600 -0.914 0.000 0.932 55 K CA -0.782 55.099 56.287 -0.677 0.000 0.820 55 K CB 1.886 34.181 32.500 -0.342 0.000 1.345 55 K HN 0.665 nan 8.250 nan 0.000 0.432 56 A N 3.322 125.855 122.820 -0.479 0.000 2.990 56 A HA 0.167 4.487 4.320 0.000 0.000 0.282 56 A C -0.202 177.259 177.584 -0.205 0.000 1.688 56 A CA 0.487 52.367 52.037 -0.260 0.000 1.391 56 A CB -0.412 18.557 19.000 -0.052 0.000 1.112 56 A HN 0.608 nan 8.150 nan 0.000 0.588 57 K N 0.586 120.832 120.400 -0.257 0.000 2.466 57 K HA 0.394 4.714 4.320 0.000 0.000 0.260 57 K C -0.685 175.787 176.600 -0.213 0.000 1.011 57 K CA -0.707 55.455 56.287 -0.208 0.000 0.871 57 K CB 1.347 33.713 32.500 -0.223 0.000 1.404 57 K HN 0.619 nan 8.250 nan 0.000 0.450 58 Q N 0.145 119.797 119.800 -0.248 0.000 2.296 58 Q HA 0.285 4.625 4.340 0.000 0.000 0.262 58 Q C 0.428 176.167 176.000 -0.435 0.000 0.981 58 Q CA 0.908 56.514 55.803 -0.328 0.000 0.905 58 Q CB 1.087 29.555 28.738 -0.449 0.000 1.186 58 Q HN 0.933 nan 8.270 nan 0.000 0.399 59 G N 1.381 110.015 108.800 -0.276 0.000 2.195 59 G HA2 -0.224 3.736 3.960 0.000 0.000 0.224 59 G HA3 -0.224 3.736 3.960 0.000 0.000 0.224 59 G C -0.078 174.728 174.900 -0.157 0.000 0.990 59 G CA -0.274 44.710 45.100 -0.194 0.000 0.639 59 G HN 0.478 nan 8.290 nan 0.000 0.514 60 V N 1.865 121.679 119.914 -0.168 0.000 2.350 60 V HA 0.698 4.818 4.120 0.000 0.000 0.276 60 V C 0.188 176.233 176.094 -0.081 0.000 1.028 60 V CA -0.486 61.729 62.300 -0.142 0.000 0.860 60 V CB 1.165 32.851 31.823 -0.228 0.000 0.990 60 V HN 0.289 nan 8.190 nan 0.000 0.453 61 I N 5.062 125.569 120.570 -0.105 0.000 2.797 61 I HA 0.657 4.827 4.170 0.000 0.000 0.307 61 I C -0.205 175.840 176.117 -0.120 0.000 1.033 61 I CA -0.525 60.688 61.300 -0.145 0.000 1.071 61 I CB 2.233 40.030 38.000 -0.338 0.000 1.255 61 I HN 0.274 nan 8.210 nan 0.000 0.445 62 V N 2.916 122.762 119.914 -0.113 0.000 2.789 62 V HA 0.939 5.059 4.120 0.000 0.000 0.311 62 V C -0.691 175.329 176.094 -0.123 0.000 1.073 62 V CA -0.691 61.546 62.300 -0.105 0.000 0.921 62 V CB 1.738 33.523 31.823 -0.062 0.000 1.009 62 V HN 0.882 nan 8.190 nan 0.000 0.426 63 A N 3.667 126.417 122.820 -0.117 0.000 2.488 63 A HA 0.800 5.120 4.320 0.000 0.000 0.298 63 A C -0.821 176.708 177.584 -0.091 0.000 1.044 63 A CA -0.736 51.277 52.037 -0.040 0.000 0.693 63 A CB 1.654 20.728 19.000 0.124 0.000 1.272 63 A HN 0.811 nan 8.150 nan 0.000 0.402 64 R N 1.602 122.030 120.500 -0.120 0.000 2.349 64 R HA 0.642 4.982 4.340 0.000 0.000 0.299 64 R C -1.438 174.828 176.300 -0.056 0.000 1.027 64 R CA -0.166 55.823 56.100 -0.185 0.000 0.958 64 R CB 0.962 31.025 30.300 -0.396 0.000 1.047 64 R HN 0.496 nan 8.270 nan 0.000 0.468 65 V N 3.662 123.577 119.914 0.001 0.000 2.531 65 V HA 0.286 4.406 4.120 0.000 0.000 0.301 65 V C -0.478 175.658 176.094 0.069 0.000 1.034 65 V CA -0.795 61.533 62.300 0.046 0.000 0.865 65 V CB 1.808 33.641 31.823 0.016 0.000 0.995 65 V HN 0.952 nan 8.190 nan 0.000 0.424 66 S N 4.302 120.010 115.700 0.013 0.000 2.475 66 S HA 0.870 5.340 4.470 0.000 0.000 0.298 66 S C -0.813 173.683 174.600 -0.173 0.000 1.119 66 S CA -0.584 57.473 58.200 -0.238 0.000 1.085 66 S CB 1.751 64.675 63.200 -0.460 0.000 1.028 66 S HN 0.485 nan 8.310 nan 0.000 0.489 67 V N 3.600 123.396 119.914 -0.196 0.000 2.789 67 V HA 0.595 4.715 4.120 0.000 0.000 0.311 67 V C 0.072 176.077 176.094 -0.149 0.000 1.073 67 V CA -1.179 61.048 62.300 -0.122 0.000 0.921 67 V CB 1.959 33.744 31.823 -0.064 0.000 1.009 67 V HN 1.088 nan 8.190 nan 0.000 0.426 68 R N 2.923 123.359 120.500 -0.107 0.000 2.623 68 R HA 0.250 4.590 4.340 0.000 0.000 0.271 68 R C -0.465 175.792 176.300 -0.071 0.000 1.043 68 R CA -0.058 55.984 56.100 -0.096 0.000 1.083 68 R CB 0.045 30.308 30.300 -0.062 0.000 0.974 68 R HN 0.681 nan 8.270 nan 0.000 0.436 69 K N 1.071 121.430 120.400 -0.069 0.000 2.126 69 K HA 0.486 4.806 4.320 0.000 0.000 0.257 69 K C 0.155 176.743 176.600 -0.020 0.000 1.007 69 K CA 0.586 56.851 56.287 -0.037 0.000 0.928 69 K CB 0.787 33.268 32.500 -0.032 0.000 1.013 69 K HN 0.944 nan 8.250 nan 0.000 0.473 70 G N 0.279 109.075 108.800 -0.007 0.000 2.498 70 G HA2 -0.191 3.769 3.960 0.000 0.000 0.651 70 G HA3 -0.191 3.769 3.960 0.000 0.000 0.651 70 G C -0.197 174.702 174.900 -0.001 0.000 1.284 70 G CA -0.386 44.712 45.100 -0.002 0.000 0.950 70 G HN 0.693 nan 8.290 nan 0.000 0.511 71 S N -0.112 115.589 115.700 0.001 0.000 2.602 71 S HA 0.732 5.202 4.470 0.000 0.000 0.257 71 S C 1.122 175.722 174.600 0.000 0.000 1.250 71 S CA 0.837 59.038 58.200 0.003 0.000 0.986 71 S CB 0.490 63.694 63.200 0.005 0.000 1.040 71 S HN 2.464 nan 8.310 nan 0.000 0.562 72 A N 0.127 122.948 122.820 0.002 0.000 2.425 72 A HA 0.513 4.833 4.320 0.000 0.000 0.249 72 A C 0.117 177.702 177.584 0.001 0.000 1.084 72 A CA -0.495 51.543 52.037 0.002 0.000 0.781 72 A CB -0.270 18.732 19.000 0.005 0.000 1.019 72 A HN 0.645 nan 8.150 nan 0.000 0.490 73 R N 1.681 122.181 120.500 -0.001 0.000 2.870 73 R HA 0.228 4.568 4.340 0.000 0.000 0.254 73 R C -0.204 176.097 176.300 0.001 0.000 1.392 73 R CA 0.378 56.477 56.100 -0.002 0.000 1.322 73 R CB -0.031 30.265 30.300 -0.005 0.000 1.205 73 R HN 0.617 nan 8.270 nan 0.000 0.597 74 K N 1.853 122.256 120.400 0.004 0.000 2.159 74 K HA 0.378 4.698 4.320 0.000 0.000 0.266 74 K C -0.306 176.298 176.600 0.006 0.000 0.975 74 K CA -0.795 55.497 56.287 0.008 0.000 0.865 74 K CB 1.329 33.838 32.500 0.015 0.000 1.087 74 K HN 0.321 nan 8.250 nan 0.000 0.446 75 R N 2.674 123.177 120.500 0.006 0.000 2.265 75 R HA 0.177 4.517 4.340 0.000 0.000 0.314 75 R C 0.160 176.462 176.300 0.003 0.000 1.053 75 R CA -0.532 55.566 56.100 -0.002 0.000 0.931 75 R CB 1.154 31.451 30.300 -0.005 0.000 1.024 75 R HN 0.467 nan 8.270 nan 0.000 0.457 76 R N 3.273 123.762 120.500 -0.019 0.000 2.679 76 R HA -0.043 4.297 4.340 0.000 0.000 0.268 76 R C 0.322 176.575 176.300 -0.079 0.000 1.044 76 R CA -0.325 55.753 56.100 -0.037 0.000 1.105 76 R CB 0.487 30.722 30.300 -0.108 0.000 0.989 76 R HN 0.679 nan 8.270 nan 0.000 0.447 77 H N 2.729 121.798 119.070 -0.001 0.000 3.140 77 H HA -0.057 4.499 4.556 0.000 0.000 0.316 77 H C -0.545 174.783 175.328 -0.001 0.000 0.986 77 H CA 0.569 56.617 56.048 -0.001 0.000 1.397 77 H CB 0.580 30.342 29.762 -0.001 0.000 1.377 77 H HN 0.600 nan 8.280 nan 0.000 0.585 78 K N 2.058 122.467 120.400 0.015 0.000 2.358 78 K HA 0.365 4.685 4.320 0.000 0.000 0.197 78 K C 0.080 176.705 176.600 0.040 0.000 1.025 78 K CA 0.332 56.606 56.287 -0.021 0.000 1.104 78 K CB 0.781 33.271 32.500 -0.016 0.000 0.855 78 K HN 0.727 nan 8.250 nan 0.000 0.531 79 A N -0.141 122.751 122.820 0.119 0.000 2.524 79 A HA 0.668 4.988 4.320 0.000 0.000 0.286 79 A C -0.439 177.238 177.584 0.156 0.000 1.203 79 A CA -0.633 51.467 52.037 0.106 0.000 0.736 79 A CB 0.504 19.541 19.000 0.061 0.000 1.322 79 A HN 0.130 nan 8.150 nan 0.000 0.424 80 G N -0.141 108.706 108.800 0.079 0.000 2.305 80 G HA2 0.459 4.419 3.960 0.000 0.000 0.243 80 G HA3 0.459 4.419 3.960 0.000 0.000 0.243 80 G C -0.258 174.628 174.900 -0.024 0.000 1.288 80 G CA 0.297 45.419 45.100 0.036 0.000 0.901 80 G HN 0.612 nan 8.290 nan 0.000 0.516 81 R N 0.165 120.594 120.500 -0.119 0.000 2.604 81 R HA 0.326 4.666 4.340 0.000 0.000 0.281 81 R C 0.306 176.502 176.300 -0.173 0.000 1.020 81 R CA -0.874 55.108 56.100 -0.196 0.000 0.899 81 R CB 1.417 31.462 30.300 -0.426 0.000 1.205 81 R HN 0.828 nan 8.270 nan 0.000 0.450 82 R N 1.027 121.460 120.500 -0.112 0.000 2.641 82 R HA 0.188 4.528 4.340 0.000 0.000 0.269 82 R C 0.637 176.880 176.300 -0.096 0.000 1.074 82 R CA 0.260 56.311 56.100 -0.081 0.000 1.133 82 R CB 0.513 30.783 30.300 -0.051 0.000 1.029 82 R HN 0.780 nan 8.270 nan 0.000 0.488 83 S N 0.875 116.535 115.700 -0.067 0.000 2.400 83 S HA -0.254 4.216 4.470 0.000 0.000 0.234 83 S C 1.601 176.170 174.600 -0.051 0.000 1.049 83 S CA 1.256 59.422 58.200 -0.055 0.000 1.039 83 S CB -0.300 62.882 63.200 -0.030 0.000 0.856 83 S HN 0.664 nan 8.310 nan 0.000 0.465 84 K N 0.934 121.307 120.400 -0.045 0.000 2.209 84 K HA 0.054 4.374 4.320 0.000 0.000 0.204 84 K C 1.465 178.041 176.600 -0.041 0.000 1.048 84 K CA 0.729 56.996 56.287 -0.034 0.000 0.940 84 K CB -0.106 32.378 32.500 -0.027 0.000 0.729 84 K HN 0.338 nan 8.250 nan 0.000 0.451 85 R N 0.139 120.598 120.500 -0.068 0.000 2.393 85 R HA 0.126 4.466 4.340 0.000 0.000 0.244 85 R C 1.220 177.451 176.300 -0.115 0.000 0.920 85 R CA 0.104 56.159 56.100 -0.075 0.000 1.076 85 R CB 0.291 30.545 30.300 -0.076 0.000 1.119 85 R HN 0.296 nan 8.270 nan 0.000 0.524 86 Q N 0.263 119.981 119.800 -0.136 0.000 2.403 86 Q HA 0.119 4.459 4.340 0.000 0.000 0.203 86 Q C 0.692 176.723 176.000 0.052 0.000 0.932 86 Q CA 0.082 55.799 55.803 -0.143 0.000 0.945 86 Q CB 0.570 29.219 28.738 -0.149 0.000 1.045 86 Q HN 0.196 nan 8.270 nan 0.000 0.511 87 G N -0.230 108.586 108.800 0.025 0.000 2.554 87 G HA2 0.248 4.208 3.960 0.000 0.000 0.238 87 G HA3 0.248 4.208 3.960 0.000 0.000 0.238 87 G C 0.449 175.384 174.900 0.057 0.000 1.259 87 G CA -0.307 44.817 45.100 0.039 0.000 0.843 87 G HN 0.085 nan 8.290 nan 0.000 0.582 88 V N 0.526 120.467 119.914 0.046 0.000 3.570 88 V HA -0.002 4.118 4.120 0.000 0.000 0.193 88 V C 2.622 178.730 176.094 0.023 0.000 1.386 88 V CA 1.312 63.635 62.300 0.038 0.000 1.285 88 V CB -0.328 31.518 31.823 0.038 0.000 1.237 88 V HN 0.681 nan 8.190 nan 0.000 0.553 89 T N 0.909 115.476 114.554 0.021 0.000 2.674 89 T HA -0.161 4.189 4.350 0.000 0.000 0.265 89 T C 1.660 176.368 174.700 0.013 0.000 1.039 89 T CA 1.646 63.755 62.100 0.015 0.000 1.150 89 T CB -0.212 68.664 68.868 0.014 0.000 0.864 89 T HN 0.285 nan 8.240 nan 0.000 0.427 90 R N 0.378 120.886 120.500 0.014 0.000 2.335 90 R HA 0.293 4.633 4.340 0.000 0.000 0.223 90 R C -0.083 176.223 176.300 0.011 0.000 0.940 90 R CA -0.041 56.066 56.100 0.011 0.000 1.086 90 R CB -0.234 30.072 30.300 0.011 0.000 1.073 90 R HN 0.406 nan 8.270 nan 0.000 0.504 91 I N 1.652 122.229 120.570 0.012 0.000 2.395 91 I HA 0.052 4.222 4.170 0.000 0.000 0.289 91 I C 0.667 176.789 176.117 0.009 0.000 1.023 91 I CA -0.064 61.242 61.300 0.010 0.000 1.350 91 I CB 1.385 39.393 38.000 0.013 0.000 1.409 91 I HN 0.048 nan 8.210 nan 0.000 0.507 92 T N 3.814 118.372 114.554 0.008 0.000 2.912 92 T HA 0.557 4.907 4.350 0.000 0.000 0.288 92 T C -0.041 174.662 174.700 0.005 0.000 1.030 92 T CA -1.192 60.912 62.100 0.006 0.000 1.020 92 T CB 1.598 70.471 68.868 0.007 0.000 1.056 92 T HN 0.376 nan 8.240 nan 0.000 0.480 93 R N 1.048 121.550 120.500 0.004 0.000 2.560 93 R HA 0.357 4.697 4.340 0.000 0.000 0.270 93 R C 1.099 177.401 176.300 0.002 0.000 1.074 93 R CA -0.622 55.480 56.100 0.003 0.000 1.140 93 R CB 0.861 31.162 30.300 0.001 0.000 1.073 93 R HN 0.749 nan 8.270 nan 0.000 0.527 94 R N 0.648 121.150 120.500 0.003 0.000 2.275 94 R HA 0.046 4.386 4.340 0.000 0.000 0.199 94 R C 0.298 176.598 176.300 -0.000 0.000 0.989 94 R CA 0.674 56.776 56.100 0.003 0.000 1.016 94 R CB 0.198 30.501 30.300 0.004 0.000 0.918 94 R HN 0.281 nan 8.270 nan 0.000 0.473 95 K N 2.436 122.834 120.400 -0.003 0.000 2.211 95 K HA 0.033 4.353 4.320 0.000 0.000 0.275 95 K C -0.668 175.921 176.600 -0.018 0.000 1.024 95 K CA -0.532 55.748 56.287 -0.011 0.000 0.887 95 K CB 0.987 33.481 32.500 -0.010 0.000 1.084 95 K HN 0.057 nan 8.250 nan 0.000 0.463 96 D N 3.383 123.768 120.400 -0.025 0.000 2.372 96 D HA -0.031 4.609 4.640 0.000 0.000 0.243 96 D C 1.274 177.539 176.300 -0.059 0.000 1.121 96 D CA -0.178 53.805 54.000 -0.028 0.000 0.898 96 D CB 0.885 41.673 40.800 -0.019 0.000 1.202 96 D HN 0.429 nan 8.370 nan 0.000 0.428 97 I N 0.303 120.844 120.570 -0.049 0.000 2.236 97 I HA -0.374 3.796 4.170 0.000 0.000 0.249 97 I C 2.623 178.608 176.117 -0.220 0.000 1.102 97 I CA 1.606 62.861 61.300 -0.075 0.000 1.365 97 I CB -0.355 37.645 38.000 -0.000 0.000 1.051 97 I HN 0.564 nan 8.210 nan 0.000 0.420 98 Q N 0.974 120.564 119.800 -0.350 0.000 2.124 98 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 98 Q C 2.306 178.090 176.000 -0.360 0.000 0.977 98 Q CA 1.568 56.958 55.803 -0.687 0.000 0.850 98 Q CB -0.006 28.438 28.738 -0.490 0.000 0.901 98 Q HN 0.350 nan 8.270 nan 0.000 0.429 99 R N -0.803 119.576 120.500 -0.202 0.000 2.090 99 R HA -0.059 4.281 4.340 0.000 0.000 0.228 99 R C 2.130 178.357 176.300 -0.121 0.000 1.110 99 R CA 1.125 57.143 56.100 -0.137 0.000 0.973 99 R CB 0.061 30.310 30.300 -0.086 0.000 0.869 99 R HN 0.162 nan 8.270 nan 0.000 0.440 100 V N 0.601 120.449 119.914 -0.108 0.000 2.343 100 V HA -0.226 3.894 4.120 0.000 0.000 0.247 100 V C 2.364 178.410 176.094 -0.079 0.000 1.051 100 V CA 1.924 64.183 62.300 -0.070 0.000 1.036 100 V CB -0.826 30.964 31.823 -0.055 0.000 0.654 100 V HN 0.466 nan 8.190 nan 0.000 0.451 101 A N -0.191 122.554 122.820 -0.125 0.000 1.883 101 A HA -0.270 4.050 4.320 0.000 0.000 0.217 101 A C 2.200 179.728 177.584 -0.092 0.000 1.186 101 A CA 2.033 54.008 52.037 -0.104 0.000 0.624 101 A CB -0.551 18.360 19.000 -0.147 0.000 0.822 101 A HN 0.620 nan 8.150 nan 0.000 0.444 102 E N -0.385 119.735 120.200 -0.134 0.000 2.085 102 E HA -0.216 4.134 4.350 0.000 0.000 0.194 102 E C 2.046 178.566 176.600 -0.134 0.000 0.994 102 E CA 1.409 57.732 56.400 -0.129 0.000 0.801 102 E CB -0.187 29.423 29.700 -0.151 0.000 0.743 102 E HN 0.736 nan 8.360 nan 0.000 0.453 103 E N 0.499 120.621 120.200 -0.130 0.000 2.047 103 E HA -0.140 4.210 4.350 0.000 0.000 0.191 103 E C 2.178 178.796 176.600 0.031 0.000 0.987 103 E CA 0.583 56.915 56.400 -0.113 0.000 0.799 103 E CB -0.076 29.625 29.700 0.000 0.000 0.752 103 E HN 0.161 nan 8.360 nan 0.000 0.449 104 R N 0.588 121.103 120.500 0.026 0.000 2.127 104 R HA -0.132 4.208 4.340 0.000 0.000 0.238 104 R C 2.316 178.644 176.300 0.047 0.000 1.134 104 R CA 1.116 57.240 56.100 0.040 0.000 0.975 104 R CB -0.274 30.032 30.300 0.010 0.000 0.865 104 R HN 0.107 nan 8.270 nan 0.000 0.447 105 A N 0.226 123.075 122.820 0.050 0.000 1.841 105 A HA -0.157 4.163 4.320 0.000 0.000 0.214 105 A C 2.169 179.877 177.584 0.207 0.000 1.195 105 A CA 1.645 53.761 52.037 0.132 0.000 0.611 105 A CB -0.791 18.266 19.000 0.096 0.000 0.835 105 A HN 0.280 nan 8.150 nan 0.000 0.443 106 S N -0.841 114.922 115.700 0.104 0.000 2.402 106 S HA -0.194 4.276 4.470 0.000 0.000 0.233 106 S C 2.143 176.884 174.600 0.235 0.000 1.030 106 S CA 1.611 59.885 58.200 0.124 0.000 1.003 106 S CB -0.365 62.762 63.200 -0.121 0.000 0.813 106 S HN 0.566 nan 8.310 nan 0.000 0.477 107 R N -0.372 120.269 120.500 0.235 0.000 2.090 107 R HA 0.010 4.350 4.340 0.000 0.000 0.228 107 R C 2.285 178.606 176.300 0.034 0.000 1.110 107 R CA 1.604 57.815 56.100 0.186 0.000 0.973 107 R CB -0.582 29.813 30.300 0.158 0.000 0.869 107 R HN 0.354 nan 8.270 nan 0.000 0.440 108 T N 0.072 114.592 114.554 -0.057 0.000 2.915 108 T HA -0.068 4.282 4.350 0.000 0.000 0.269 108 T C 0.228 174.606 174.700 -0.538 0.000 1.071 108 T CA 1.063 62.961 62.100 -0.337 0.000 1.132 108 T CB -0.011 68.556 68.868 -0.503 0.000 0.878 108 T HN 0.052 nan 8.240 nan 0.000 0.479 109 F N 1.366 121.334 119.950 0.030 0.000 2.471 109 F HA 0.311 4.838 4.527 0.000 0.000 0.318 109 F C -1.628 174.194 175.800 0.038 0.000 1.308 109 F CA -2.472 55.542 58.000 0.023 0.000 1.162 109 F CB 1.257 40.263 39.000 0.010 0.000 1.383 109 F HN -0.070 nan 8.300 nan 0.000 0.552 110 P HA -0.262 nan 4.420 nan 0.000 0.218 110 P C 0.936 178.303 177.300 0.112 0.000 1.147 110 P CA 1.709 64.877 63.100 0.114 0.000 0.827 110 P CB 0.206 31.939 31.700 0.056 0.000 0.778 111 N N -0.469 118.299 118.700 0.113 0.000 2.415 111 N HA -0.009 4.731 4.740 0.000 0.000 0.176 111 N C 1.012 176.562 175.510 0.068 0.000 1.042 111 N CA 0.254 53.352 53.050 0.079 0.000 0.902 111 N CB -0.851 37.676 38.487 0.067 0.000 0.986 111 N HN 0.203 nan 8.380 nan 0.000 0.447 112 L N 0.554 121.832 121.223 0.091 0.000 2.468 112 L HA 0.376 4.716 4.340 0.000 0.000 0.254 112 L C 0.481 177.363 176.870 0.019 0.000 1.171 112 L CA -0.603 54.255 54.840 0.030 0.000 0.809 112 L CB 0.456 42.509 42.059 -0.010 0.000 1.155 112 L HN -0.066 nan 8.230 nan 0.000 0.473 113 R N -0.145 120.331 120.500 -0.040 0.000 2.628 113 R HA 0.450 4.790 4.340 0.000 0.000 0.288 113 R C -1.315 174.938 176.300 -0.079 0.000 0.980 113 R CA -0.902 55.167 56.100 -0.052 0.000 0.891 113 R CB 2.250 32.503 30.300 -0.078 0.000 1.188 113 R HN 0.259 nan 8.270 nan 0.000 0.450 114 V N 4.526 124.393 119.914 -0.077 0.000 2.529 114 V HA -0.056 4.064 4.120 0.000 0.000 0.292 114 V C 1.206 177.278 176.094 -0.037 0.000 1.028 114 V CA 0.264 62.520 62.300 -0.074 0.000 1.074 114 V CB 0.860 32.620 31.823 -0.104 0.000 0.958 114 V HN 0.682 nan 8.190 nan 0.000 0.481 115 L N 3.844 125.055 121.223 -0.019 0.000 2.286 115 L HA 0.394 4.734 4.340 0.000 0.000 0.203 115 L C 0.650 177.570 176.870 0.083 0.000 1.068 115 L CA 1.389 56.256 54.840 0.046 0.000 0.811 115 L CB 0.382 42.458 42.059 0.028 0.000 0.989 115 L HN 0.828 nan 8.230 nan 0.000 0.467 116 N N -1.225 117.502 118.700 0.046 0.000 3.465 116 N HA 0.204 4.944 4.740 0.000 0.000 0.244 116 N C -1.474 174.050 175.510 0.023 0.000 1.454 116 N CA 0.410 53.491 53.050 0.052 0.000 0.865 116 N CB 1.540 40.084 38.487 0.095 0.000 1.439 116 N HN 0.127 nan 8.380 nan 0.000 0.480 117 S N -0.612 115.112 115.700 0.039 0.000 2.615 117 S HA 0.823 5.293 4.470 0.000 0.000 0.269 117 S C -1.862 172.791 174.600 0.088 0.000 1.161 117 S CA -0.721 57.456 58.200 -0.038 0.000 0.817 117 S CB 1.915 65.057 63.200 -0.097 0.000 1.131 117 S HN 0.647 nan 8.310 nan 0.000 0.467 118 Y N -1.613 118.713 120.300 0.044 0.000 2.624 118 Y HA 0.815 5.365 4.550 0.000 0.000 0.334 118 Y C -0.339 175.600 175.900 0.065 0.000 1.155 118 Y CA -0.971 57.157 58.100 0.046 0.000 1.046 118 Y CB 0.915 39.334 38.460 -0.067 0.000 1.316 118 Y HN 0.831 nan 8.280 nan 0.000 0.457 119 S N 0.467 116.281 115.700 0.190 0.000 2.565 119 S HA 0.470 4.940 4.470 0.000 0.000 0.276 119 S C 0.107 174.705 174.600 -0.004 0.000 1.326 119 S CA 0.096 58.228 58.200 -0.114 0.000 1.045 119 S CB 0.616 63.779 63.200 -0.061 0.000 0.918 119 S HN 1.463 nan 8.310 nan 0.000 0.505 120 V N 1.307 121.221 119.914 -0.000 0.000 3.017 120 V HA 0.733 4.853 4.120 0.000 0.000 0.354 120 V C 0.609 177.053 176.094 0.583 0.000 1.389 120 V CA 0.254 62.664 62.300 0.184 0.000 1.163 120 V CB -0.761 31.137 31.823 0.125 0.000 1.178 120 V HN 1.411 nan 8.190 nan 0.000 0.547 121 G N 0.732 109.810 108.800 0.464 0.000 2.566 121 G HA2 0.233 4.193 3.960 0.000 0.000 0.599 121 G HA3 0.233 4.193 3.960 0.000 0.000 0.599 121 G C -0.898 174.299 174.900 0.495 0.000 1.292 121 G CA -0.039 45.358 45.100 0.494 0.000 0.922 121 G HN 1.633 nan 8.290 nan 0.000 0.514 122 Q N -0.910 119.173 119.800 0.473 0.000 2.594 122 Q HA 0.605 4.945 4.340 0.000 0.000 0.278 122 Q C -0.884 175.324 176.000 0.346 0.000 0.961 122 Q CA -0.261 55.762 55.803 0.366 0.000 0.844 122 Q CB 1.734 30.559 28.738 0.145 0.000 1.475 122 Q HN 0.802 nan 8.270 nan 0.000 0.389 123 D N 0.958 121.517 120.400 0.265 0.000 2.494 123 D HA 0.352 4.992 4.640 0.000 0.000 0.256 123 D C 1.052 177.410 176.300 0.098 0.000 1.197 123 D CA 0.153 54.282 54.000 0.215 0.000 1.096 123 D CB -0.440 40.520 40.800 0.267 0.000 1.191 123 D HN 0.656 nan 8.370 nan 0.000 0.608 124 G N -1.496 107.349 108.800 0.075 0.000 2.511 124 G HA2 -0.108 3.852 3.960 0.000 0.000 0.217 124 G HA3 -0.108 3.852 3.960 0.000 0.000 0.217 124 G C 1.187 176.093 174.900 0.011 0.000 1.133 124 G CA 0.396 45.523 45.100 0.044 0.000 0.792 124 G HN 0.529 nan 8.290 nan 0.000 0.539 125 R N -0.416 120.076 120.500 -0.013 0.000 2.476 125 R HA 0.283 4.623 4.340 0.000 0.000 0.276 125 R C 0.500 176.733 176.300 -0.112 0.000 0.941 125 R CA -0.149 55.924 56.100 -0.045 0.000 1.088 125 R CB 0.024 30.306 30.300 -0.029 0.000 1.216 125 R HN 0.497 nan 8.270 nan 0.000 0.533 126 Q N 0.570 120.253 119.800 -0.195 0.000 2.590 126 Q HA 0.507 4.847 4.340 0.000 0.000 0.295 126 Q C -1.685 174.061 176.000 -0.424 0.000 0.973 126 Q CA -1.223 54.368 55.803 -0.353 0.000 0.768 126 Q CB 1.889 30.299 28.738 -0.548 0.000 1.479 126 Q HN -0.082 nan 8.270 nan 0.000 0.419 127 K N 0.487 120.629 120.400 -0.429 0.000 2.427 127 K HA 0.498 4.818 4.320 0.000 0.000 0.252 127 K C -1.444 174.987 176.600 -0.282 0.000 0.931 127 K CA -0.605 55.538 56.287 -0.240 0.000 0.793 127 K CB 1.998 34.493 32.500 -0.009 0.000 1.211 127 K HN 0.441 nan 8.250 nan 0.000 0.426 128 W N 1.595 122.890 121.300 -0.007 0.000 2.606 128 W HA 0.331 4.991 4.660 -0.000 0.000 0.332 128 W C -0.136 176.224 176.519 -0.264 0.000 1.052 128 W CA -0.440 56.852 57.345 -0.089 0.000 1.223 128 W CB 1.675 31.042 29.460 -0.155 0.000 1.383 128 W HN 0.608 nan 8.180 nan 0.000 0.524 129 H N 0.305 119.391 119.070 0.026 0.000 2.771 129 H HA 0.210 4.766 4.556 0.000 0.000 0.361 129 H C -1.008 174.145 175.328 -0.291 0.000 1.108 129 H CA -0.658 55.313 56.048 -0.129 0.000 1.201 129 H CB 2.436 32.130 29.762 -0.113 0.000 1.681 129 H HN 0.239 nan 8.280 nan 0.000 0.534 130 E N 1.732 121.635 120.200 -0.495 0.000 2.197 130 E HA 0.454 4.804 4.350 0.000 0.000 0.281 130 E C -0.960 175.290 176.600 -0.584 0.000 0.995 130 E CA -0.663 55.360 56.400 -0.628 0.000 0.808 130 E CB 1.221 30.365 29.700 -0.926 0.000 1.093 130 E HN 0.226 nan 8.360 nan 0.000 0.394 131 V N 5.269 125.000 119.914 -0.305 0.000 2.513 131 V HA 0.375 4.495 4.120 0.000 0.000 0.299 131 V C -0.108 175.901 176.094 -0.142 0.000 1.035 131 V CA -0.715 61.469 62.300 -0.193 0.000 0.889 131 V CB 1.539 33.293 31.823 -0.114 0.000 0.988 131 V HN 0.614 nan 8.190 nan 0.000 0.440 132 I N 5.680 126.205 120.570 -0.076 0.000 2.312 132 I HA 0.391 4.561 4.170 0.000 0.000 0.290 132 I C -0.655 175.429 176.117 -0.056 0.000 1.008 132 I CA -0.142 61.147 61.300 -0.018 0.000 1.226 132 I CB 1.089 39.140 38.000 0.086 0.000 1.371 132 I HN 0.380 nan 8.210 nan 0.000 0.468 133 L N 7.319 128.472 121.223 -0.116 0.000 2.313 133 L HA 0.603 4.943 4.340 0.000 0.000 0.268 133 L C -0.442 176.343 176.870 -0.143 0.000 1.010 133 L CA -0.606 54.143 54.840 -0.152 0.000 0.814 133 L CB 1.503 43.408 42.059 -0.255 0.000 1.304 133 L HN 0.317 nan 8.230 nan 0.000 0.441 134 I N 0.676 121.162 120.570 -0.140 0.000 2.534 134 I HA 0.196 4.366 4.170 0.000 0.000 0.288 134 I C -0.906 175.141 176.117 -0.117 0.000 1.077 134 I CA -0.556 60.658 61.300 -0.144 0.000 1.051 134 I CB 1.721 39.608 38.000 -0.187 0.000 1.234 134 I HN 0.537 nan 8.210 nan 0.000 0.425 135 D N 9.111 129.458 120.400 -0.089 0.000 2.344 135 D HA 0.173 4.813 4.640 0.000 0.000 0.253 135 D C -1.506 174.770 176.300 -0.041 0.000 1.255 135 D CA -1.651 52.329 54.000 -0.034 0.000 0.894 135 D CB 1.496 42.312 40.800 0.026 0.000 1.067 135 D HN 0.258 nan 8.370 nan 0.000 0.492 136 P HA -0.017 nan 4.420 nan 0.000 0.237 136 P C 0.312 177.594 177.300 -0.030 0.000 1.178 136 P CA 0.343 63.402 63.100 -0.068 0.000 0.766 136 P CB 0.573 32.230 31.700 -0.073 0.000 0.876 137 N N -1.468 117.231 118.700 -0.002 0.000 2.282 137 N HA -0.021 4.719 4.740 0.000 0.000 0.185 137 N C 0.538 176.057 175.510 0.014 0.000 1.099 137 N CA 0.090 53.139 53.050 -0.000 0.000 0.878 137 N CB -0.245 38.236 38.487 -0.010 0.000 0.993 137 N HN 0.260 nan 8.380 nan 0.000 0.481 138 H N 3.882 122.925 119.070 -0.046 0.000 2.767 138 H HA 0.116 4.672 4.556 0.000 0.000 0.316 138 H C -1.434 173.866 175.328 -0.046 0.000 1.059 138 H CA -1.507 54.516 56.048 -0.042 0.000 1.461 138 H CB 1.551 31.285 29.762 -0.048 0.000 1.475 138 H HN -0.006 nan 8.280 nan 0.000 0.531 139 P HA -0.128 nan 4.420 nan 0.000 0.225 139 P C 1.012 178.405 177.300 0.154 0.000 1.148 139 P CA 1.196 64.380 63.100 0.140 0.000 0.779 139 P CB 0.130 31.869 31.700 0.066 0.000 0.780 140 A N -0.231 122.751 122.820 0.269 0.000 2.019 140 A HA -0.110 4.210 4.320 0.000 0.000 0.219 140 A C 2.228 179.763 177.584 -0.082 0.000 1.164 140 A CA 1.232 53.248 52.037 -0.036 0.000 0.644 140 A CB -1.204 17.560 19.000 -0.393 0.000 0.805 140 A HN 0.203 nan 8.150 nan 0.000 0.449 141 I N -1.612 118.921 120.570 -0.061 0.000 3.339 141 I HA -0.109 4.061 4.170 0.000 0.000 0.285 141 I C 2.374 178.457 176.117 -0.057 0.000 1.201 141 I CA 0.312 61.560 61.300 -0.087 0.000 1.434 141 I CB -0.200 37.732 38.000 -0.114 0.000 1.152 141 I HN 0.313 nan 8.210 nan 0.000 0.443 142 Q N 0.925 120.714 119.800 -0.017 0.000 2.234 142 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 142 Q C 1.280 177.274 176.000 -0.011 0.000 0.980 142 Q CA 1.096 56.889 55.803 -0.016 0.000 0.869 142 Q CB -0.110 28.629 28.738 0.003 0.000 0.912 142 Q HN 0.521 nan 8.270 nan 0.000 0.436 143 N N 0.462 119.158 118.700 -0.007 0.000 2.325 143 N HA -0.034 4.706 4.740 0.000 0.000 0.182 143 N C -0.110 175.394 175.510 -0.010 0.000 1.088 143 N CA 0.233 53.280 53.050 -0.004 0.000 0.879 143 N CB 0.307 38.795 38.487 0.002 0.000 0.983 143 N HN 0.170 nan 8.380 nan 0.000 0.471 144 D N 1.896 122.281 120.400 -0.025 0.000 2.358 144 D HA -0.017 4.623 4.640 0.000 0.000 0.258 144 D C 0.473 176.773 176.300 -0.000 0.000 1.223 144 D CA 0.144 54.128 54.000 -0.026 0.000 0.886 144 D CB 0.877 41.643 40.800 -0.056 0.000 1.120 144 D HN 0.074 nan 8.370 nan 0.000 0.482 145 D N 2.696 123.105 120.400 0.016 0.000 2.219 145 D HA -0.138 4.502 4.640 0.000 0.000 0.205 145 D C 0.631 176.978 176.300 0.079 0.000 0.970 145 D CA 0.823 54.848 54.000 0.041 0.000 0.851 145 D CB 0.447 41.265 40.800 0.031 0.000 0.943 145 D HN 0.507 nan 8.370 nan 0.000 0.488 146 D N -0.126 120.315 120.400 0.069 0.000 2.323 146 D HA 0.053 4.693 4.640 0.000 0.000 0.209 146 D C 1.734 178.156 176.300 0.203 0.000 0.973 146 D CA 0.330 54.401 54.000 0.118 0.000 0.874 146 D CB 0.510 41.349 40.800 0.066 0.000 0.930 146 D HN 0.264 nan 8.370 nan 0.000 0.521 147 L N -0.056 121.209 121.223 0.070 0.000 3.086 147 L HA 0.079 4.419 4.340 0.000 0.000 0.274 147 L C 1.689 178.367 176.870 -0.321 0.000 1.184 147 L CA 0.081 54.842 54.840 -0.132 0.000 1.002 147 L CB 0.469 42.426 42.059 -0.169 0.000 1.383 147 L HN -0.140 nan 8.230 nan 0.000 0.582 148 S N 0.168 115.807 115.700 -0.101 0.000 2.547 148 S HA -0.142 4.328 4.470 0.000 0.000 0.235 148 S C 1.664 176.224 174.600 -0.067 0.000 0.980 148 S CA 0.204 58.348 58.200 -0.094 0.000 0.941 148 S CB -0.530 62.664 63.200 -0.009 0.000 0.763 148 S HN 0.681 nan 8.310 nan 0.000 0.532 149 W N 0.981 122.276 121.300 -0.008 0.000 2.467 149 W HA 0.197 4.857 4.660 0.000 0.000 0.275 149 W C 1.447 177.963 176.519 -0.004 0.000 1.239 149 W CA -0.068 57.274 57.345 -0.006 0.000 1.266 149 W CB -0.729 28.727 29.460 -0.007 0.000 1.112 149 W HN 0.347 nan 8.180 nan 0.000 0.576 150 I N 1.119 121.140 120.570 -0.915 0.000 3.550 150 I HA -0.102 4.068 4.170 0.000 0.000 0.295 150 I C 1.207 177.118 176.117 -0.342 0.000 1.291 150 I CA 0.461 61.242 61.300 -0.865 0.000 1.298 150 I CB -0.132 37.074 38.000 -1.325 0.000 1.026 150 I HN -0.057 nan 8.210 nan 0.000 0.491 151 C N 0.940 120.119 119.300 -0.201 0.000 2.590 151 C HA 0.358 4.818 4.460 0.000 0.000 0.272 151 C C 1.633 176.603 174.990 -0.033 0.000 1.338 151 C CA -0.191 58.766 59.018 -0.102 0.000 1.746 151 C CB -1.040 26.653 27.740 -0.078 0.000 2.020 151 C HN 0.553 nan 8.230 nan 0.000 0.531 152 A N 1.581 124.406 122.820 0.008 0.000 2.540 152 A HA 0.082 4.402 4.320 0.000 0.000 0.239 152 A C 1.013 178.616 177.584 0.032 0.000 1.061 152 A CA 0.355 52.414 52.037 0.037 0.000 0.758 152 A CB 0.164 19.209 19.000 0.075 0.000 0.991 152 A HN 0.506 nan 8.150 nan 0.000 0.502 153 D N 1.508 121.925 120.400 0.028 0.000 2.203 153 D HA -0.206 4.434 4.640 0.000 0.000 0.199 153 D C 1.253 177.576 176.300 0.038 0.000 0.997 153 D CA 2.111 56.127 54.000 0.027 0.000 0.863 153 D CB -0.247 40.567 40.800 0.023 0.000 0.928 153 D HN 0.880 nan 8.370 nan 0.000 0.458 154 D N -0.405 120.024 120.400 0.048 0.000 2.371 154 D HA -0.107 4.533 4.640 0.000 0.000 0.221 154 D C 1.360 177.703 176.300 0.073 0.000 0.986 154 D CA 0.492 54.526 54.000 0.057 0.000 0.899 154 D CB -0.166 40.667 40.800 0.056 0.000 0.902 154 D HN 0.021 nan 8.370 nan 0.000 0.530 155 Q N 0.096 119.941 119.800 0.075 0.000 2.319 155 Q HA 0.291 4.631 4.340 0.000 0.000 0.202 155 Q C 0.185 176.220 176.000 0.059 0.000 0.896 155 Q CA 0.023 55.878 55.803 0.086 0.000 0.942 155 Q CB 0.585 29.375 28.738 0.087 0.000 1.083 155 Q HN 0.435 nan 8.270 nan 0.000 0.510 156 A N 1.852 124.706 122.820 0.056 0.000 2.524 156 A HA 0.077 4.397 4.320 0.000 0.000 0.250 156 A C 0.181 177.827 177.584 0.103 0.000 1.078 156 A CA 0.012 52.088 52.037 0.065 0.000 0.761 156 A CB 0.069 19.103 19.000 0.056 0.000 1.012 156 A HN 0.401 nan 8.150 nan 0.000 0.500 157 D N 0.885 121.369 120.400 0.140 0.000 2.837 157 D HA -0.225 4.415 4.640 0.000 0.000 0.230 157 D C 1.352 177.739 176.300 0.146 0.000 1.152 157 D CA 1.266 55.421 54.000 0.259 0.000 0.736 157 D CB -0.778 40.260 40.800 0.396 0.000 1.084 157 D HN 0.967 nan 8.370 nan 0.000 0.429 158 R N -0.351 120.186 120.500 0.061 0.000 2.139 158 R HA -0.146 4.194 4.340 0.000 0.000 0.243 158 R C 1.996 178.283 176.300 -0.022 0.000 1.145 158 R CA 1.605 57.730 56.100 0.042 0.000 0.976 158 R CB -0.622 29.717 30.300 0.065 0.000 0.866 158 R HN 0.293 nan 8.270 nan 0.000 0.449 159 V N 0.940 120.762 119.914 -0.153 0.000 2.379 159 V HA -0.142 3.978 4.120 0.000 0.000 0.245 159 V C 1.698 177.631 176.094 -0.269 0.000 1.044 159 V CA 1.416 63.550 62.300 -0.276 0.000 1.036 159 V CB -0.421 31.121 31.823 -0.469 0.000 0.664 159 V HN 0.351 nan 8.190 nan 0.000 0.453 160 F N 0.428 120.385 119.950 0.013 0.000 2.641 160 F HA 0.044 4.571 4.527 0.000 0.000 0.298 160 F C 2.232 178.037 175.800 0.008 0.000 1.146 160 F CA 0.851 58.855 58.000 0.008 0.000 1.464 160 F CB -0.098 38.906 39.000 0.007 0.000 1.101 160 F HN 0.110 nan 8.300 nan 0.000 0.585 161 R N -0.354 120.223 120.500 0.127 0.000 2.543 161 R HA 0.271 4.611 4.340 0.000 0.000 0.323 161 R C 1.180 177.506 176.300 0.045 0.000 1.002 161 R CA 0.422 56.574 56.100 0.087 0.000 1.106 161 R CB 0.651 31.003 30.300 0.086 0.000 1.280 161 R HN 0.186 nan 8.270 nan 0.000 0.549 162 G N 1.587 110.399 108.800 0.020 0.000 2.176 162 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 162 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 162 G C 0.582 175.485 174.900 0.005 0.000 1.024 162 G CA 0.038 45.140 45.100 0.003 0.000 0.755 162 G HN 0.298 nan 8.290 nan 0.000 0.507 163 L N -0.156 121.074 121.223 0.012 0.000 2.492 163 L HA 0.100 4.440 4.340 0.000 0.000 0.223 163 L C 1.875 178.761 176.870 0.026 0.000 1.132 163 L CA 0.621 55.476 54.840 0.025 0.000 0.850 163 L CB -0.390 41.701 42.059 0.053 0.000 0.966 163 L HN 0.281 nan 8.230 nan 0.000 0.454 164 T N -0.079 114.480 114.554 0.007 0.000 2.795 164 T HA 0.111 4.461 4.350 0.000 0.000 0.314 164 T C 1.399 176.102 174.700 0.005 0.000 1.069 164 T CA 0.506 62.611 62.100 0.008 0.000 1.071 164 T CB 1.643 70.493 68.868 -0.030 0.000 0.988 164 T HN 0.364 nan 8.240 nan 0.000 0.543 165 G N 0.905 109.712 108.800 0.013 0.000 2.421 165 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 165 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 165 G C 1.714 176.613 174.900 -0.001 0.000 1.171 165 G CA 0.765 45.868 45.100 0.006 0.000 0.775 165 G HN 0.805 nan 8.290 nan 0.000 0.543 166 A N 0.614 123.431 122.820 -0.005 0.000 2.067 166 A HA 0.249 4.569 4.320 0.000 0.000 0.219 166 A C 2.565 180.137 177.584 -0.021 0.000 1.158 166 A CA 1.829 53.857 52.037 -0.014 0.000 0.661 166 A CB -0.671 18.311 19.000 -0.031 0.000 0.801 166 A HN 0.484 nan 8.150 nan 0.000 0.452 167 G N -0.342 108.445 108.800 -0.023 0.000 2.394 167 G HA2 -0.172 3.788 3.960 0.000 0.000 0.214 167 G HA3 -0.172 3.788 3.960 0.000 0.000 0.214 167 G C 1.749 176.643 174.900 -0.011 0.000 1.176 167 G CA 0.683 45.770 45.100 -0.021 0.000 0.786 167 G HN 0.535 nan 8.290 nan 0.000 0.533 168 R N -0.104 120.391 120.500 -0.008 0.000 2.115 168 R HA 0.089 4.429 4.340 0.000 0.000 0.230 168 R C 2.775 179.072 176.300 -0.005 0.000 1.111 168 R CA 0.689 56.785 56.100 -0.006 0.000 0.976 168 R CB -0.157 30.137 30.300 -0.010 0.000 0.870 168 R HN 0.256 nan 8.270 nan 0.000 0.445 169 R N 0.163 120.661 120.500 -0.004 0.000 2.073 169 R HA -0.077 4.263 4.340 0.000 0.000 0.229 169 R C 1.939 178.239 176.300 -0.000 0.000 1.120 169 R CA 1.467 57.566 56.100 -0.001 0.000 0.967 169 R CB -0.336 29.966 30.300 0.003 0.000 0.862 169 R HN 0.138 nan 8.270 nan 0.000 0.436 170 N N 1.015 119.713 118.700 -0.004 0.000 2.453 170 N HA -0.116 4.624 4.740 0.000 0.000 0.183 170 N C 1.065 176.574 175.510 -0.001 0.000 1.041 170 N CA 0.945 53.993 53.050 -0.003 0.000 0.900 170 N CB 0.159 38.640 38.487 -0.010 0.000 0.961 170 N HN 0.067 nan 8.380 nan 0.000 0.443 171 R N -0.818 119.681 120.500 -0.001 0.000 2.320 171 R HA 0.167 4.507 4.340 0.000 0.000 0.211 171 R C 0.709 177.009 176.300 0.001 0.000 0.931 171 R CA 0.545 56.645 56.100 0.000 0.000 1.071 171 R CB -0.003 30.297 30.300 0.001 0.000 1.025 171 R HN 0.276 nan 8.270 nan 0.000 0.495 172 G N 1.220 110.020 108.800 0.001 0.000 2.160 172 G HA2 -0.264 3.696 3.960 0.000 0.000 0.251 172 G HA3 -0.264 3.696 3.960 0.000 0.000 0.251 172 G C 0.529 175.428 174.900 -0.001 0.000 1.008 172 G CA -0.040 45.061 45.100 0.001 0.000 0.724 172 G HN 0.337 nan 8.290 nan 0.000 0.514 173 L N 0.272 121.494 121.223 -0.002 0.000 2.591 173 L HA 0.106 4.446 4.340 0.000 0.000 0.228 173 L C 2.647 179.513 176.870 -0.006 0.000 1.133 173 L CA 0.733 55.570 54.840 -0.005 0.000 0.880 173 L CB -0.116 41.939 42.059 -0.007 0.000 1.033 173 L HN 0.292 nan 8.230 nan 0.000 0.450 174 S N 0.280 115.978 115.700 -0.004 0.000 2.353 174 S HA -0.098 4.372 4.470 0.000 0.000 0.222 174 S C 1.295 175.892 174.600 -0.005 0.000 1.035 174 S CA 1.134 59.331 58.200 -0.004 0.000 1.025 174 S CB -0.388 62.812 63.200 -0.000 0.000 0.902 174 S HN 0.545 nan 8.310 nan 0.000 0.440 175 G N 0.697 109.495 108.800 -0.003 0.000 2.378 175 G HA2 0.251 4.211 3.960 0.000 0.000 0.255 175 G HA3 0.251 4.211 3.960 0.000 0.000 0.255 175 G C 0.272 175.169 174.900 -0.005 0.000 1.270 175 G CA -0.427 44.671 45.100 -0.003 0.000 0.876 175 G HN 0.329 nan 8.290 nan 0.000 0.521 176 K N 1.792 122.188 120.400 -0.006 0.000 2.393 176 K HA 0.130 4.450 4.320 0.000 0.000 0.193 176 K C 1.511 178.108 176.600 -0.006 0.000 1.026 176 K CA 0.467 56.750 56.287 -0.007 0.000 1.064 176 K CB 0.821 33.316 32.500 -0.009 0.000 0.833 176 K HN 0.548 nan 8.250 nan 0.000 0.521 177 G N 1.007 109.805 108.800 -0.004 0.000 3.392 177 G HA2 0.090 4.050 3.960 0.000 0.000 0.185 177 G HA3 0.090 4.050 3.960 0.000 0.000 0.185 177 G C -1.014 173.885 174.900 -0.002 0.000 1.206 177 G CA -0.494 44.604 45.100 -0.003 0.000 0.776 177 G HN -0.047 nan 8.290 nan 0.000 0.697 178 K N 0.728 121.127 120.400 -0.001 0.000 2.550 178 K HA 0.270 4.590 4.320 0.000 0.000 0.280 178 K C 1.166 177.766 176.600 -0.000 0.000 0.987 178 K CA 1.398 57.684 56.287 -0.001 0.000 1.048 178 K CB -0.048 32.452 32.500 -0.000 0.000 0.879 178 K HN 1.288 nan 8.250 nan 0.000 0.491 179 G N 1.904 110.704 108.800 0.000 0.000 2.241 179 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 179 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 179 G C 0.282 175.182 174.900 0.000 0.000 0.998 179 G CA 0.465 45.566 45.100 0.001 0.000 0.621 179 G HN 0.803 nan 8.290 nan 0.000 0.519 180 S N 0.076 115.775 115.700 -0.000 0.000 2.506 180 S HA 0.537 5.007 4.470 0.000 0.000 0.245 180 S C 0.995 175.595 174.600 -0.001 0.000 1.088 180 S CA 0.638 58.837 58.200 -0.001 0.000 1.099 180 S CB 0.859 64.058 63.200 -0.002 0.000 0.805 180 S HN 0.344 nan 8.310 nan 0.000 0.461 181 E N 2.012 122.211 120.200 -0.000 0.000 2.152 181 E HA 0.059 4.409 4.350 0.000 0.000 0.192 181 E C 1.655 178.255 176.600 -0.000 0.000 0.983 181 E CA 0.805 57.204 56.400 -0.000 0.000 0.818 181 E CB 0.068 29.768 29.700 -0.000 0.000 0.758 181 E HN 0.394 nan 8.360 nan 0.000 0.467 182 K N -0.143 120.257 120.400 0.000 0.000 2.367 182 K HA 0.124 4.444 4.320 0.000 0.000 0.194 182 K C 1.802 178.402 176.600 0.001 0.000 1.027 182 K CA 1.020 57.308 56.287 0.001 0.000 1.075 182 K CB 0.626 33.126 32.500 0.001 0.000 0.845 182 K HN 0.271 nan 8.250 nan 0.000 0.529 183 T N -1.367 113.188 114.554 0.001 0.000 2.925 183 T HA 0.036 4.386 4.350 0.000 0.000 0.245 183 T C 1.253 175.953 174.700 0.000 0.000 1.025 183 T CA -0.058 62.042 62.100 0.001 0.000 1.149 183 T CB 0.135 69.003 68.868 0.000 0.000 0.866 183 T HN 0.018 nan 8.240 nan 0.000 0.437 184 R N 2.691 123.191 120.500 -0.001 0.000 2.490 184 R HA 0.298 4.638 4.340 0.000 0.000 0.278 184 R C -1.695 174.604 176.300 -0.001 0.000 1.069 184 R CA -1.670 54.429 56.100 -0.002 0.000 1.080 184 R CB 0.917 31.214 30.300 -0.004 0.000 1.030 184 R HN 0.181 nan 8.270 nan 0.000 0.491 185 P HA 0.037 nan 4.420 nan 0.000 0.245 185 P C -0.892 176.409 177.300 0.001 0.000 1.206 185 P CA 0.369 63.468 63.100 -0.001 0.000 0.781 185 P CB 0.511 32.211 31.700 -0.001 0.000 0.994 186 S N -1.692 114.010 115.700 0.002 0.000 2.556 186 S HA 0.259 4.729 4.470 0.000 0.000 0.280 186 S C 0.469 175.072 174.600 0.005 0.000 1.141 186 S CA -0.808 57.395 58.200 0.005 0.000 0.883 186 S CB 0.404 63.608 63.200 0.007 0.000 1.103 186 S HN -0.148 nan 8.310 nan 0.000 0.453 187 L N 1.610 122.837 121.223 0.006 0.000 2.046 187 L HA -0.037 4.303 4.340 0.000 0.000 0.208 187 L C 2.986 179.859 176.870 0.006 0.000 1.077 187 L CA 1.575 56.419 54.840 0.005 0.000 0.747 187 L CB -0.398 41.665 42.059 0.006 0.000 0.896 187 L HN 0.840 nan 8.230 nan 0.000 0.432 188 R N 0.145 120.650 120.500 0.007 0.000 2.073 188 R HA -0.178 4.162 4.340 0.000 0.000 0.234 188 R C 2.628 178.932 176.300 0.006 0.000 1.134 188 R CA 1.796 57.901 56.100 0.007 0.000 0.952 188 R CB -0.230 30.076 30.300 0.009 0.000 0.850 188 R HN 0.437 nan 8.270 nan 0.000 0.433 189 S N 0.319 116.022 115.700 0.005 0.000 2.440 189 S HA -0.085 4.385 4.470 0.000 0.000 0.238 189 S C 1.167 175.769 174.600 0.003 0.000 1.010 189 S CA 1.145 59.348 58.200 0.004 0.000 0.972 189 S CB -0.217 62.986 63.200 0.004 0.000 0.774 189 S HN 0.351 nan 8.310 nan 0.000 0.501 190 N N 1.332 120.034 118.700 0.003 0.000 2.313 190 N HA 0.200 4.940 4.740 0.000 0.000 0.207 190 N C 1.041 176.552 175.510 0.002 0.000 1.141 190 N CA 0.650 53.702 53.050 0.002 0.000 0.830 190 N CB 0.309 38.797 38.487 0.002 0.000 1.008 190 N HN 0.686 nan 8.380 nan 0.000 0.481 191 G N 0.781 109.582 108.800 0.003 0.000 2.179 191 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 191 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 191 G C 0.722 175.624 174.900 0.003 0.000 1.010 191 G CA 0.501 45.603 45.100 0.003 0.000 0.736 191 G HN 0.652 nan 8.290 nan 0.000 0.513 192 G N -0.890 107.912 108.800 0.003 0.000 2.333 192 G HA2 -0.212 3.748 3.960 0.000 0.000 0.296 192 G HA3 -0.212 3.748 3.960 0.000 0.000 0.296 192 G C 0.514 175.416 174.900 0.003 0.000 1.059 192 G CA 1.115 46.218 45.100 0.004 0.000 1.050 192 G HN 1.083 nan 8.290 nan 0.000 0.508 193 K N -0.292 120.110 120.400 0.003 0.000 2.413 193 K HA 0.307 4.627 4.320 0.000 0.000 0.204 193 K C 1.741 178.343 176.600 0.002 0.000 1.041 193 K CA 0.036 56.324 56.287 0.002 0.000 1.082 193 K CB 0.975 33.476 32.500 0.002 0.000 0.871 193 K HN 0.469 nan 8.250 nan 0.000 0.535 194 G N 0.000 108.802 108.800 0.003 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.102 45.100 0.003 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925