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 3ccj_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 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 R N 0.476 121.017 120.500 0.067 0.000 2.694 2 R HA 0.449 4.789 4.340 0.000 0.000 0.268 2 R C 0.566 176.949 176.300 0.138 0.000 1.061 2 R CA 0.628 56.763 56.100 0.058 0.000 1.133 2 R CB 0.639 30.919 30.300 -0.035 0.000 1.020 2 R HN 0.895 nan 8.270 nan 0.000 0.475 3 S N 0.602 116.358 115.700 0.094 0.000 2.646 3 S HA 0.312 4.782 4.470 0.000 0.000 0.276 3 S C 1.059 175.759 174.600 0.167 0.000 1.222 3 S CA -0.394 57.827 58.200 0.035 0.000 1.014 3 S CB 1.887 65.060 63.200 -0.045 0.000 0.991 3 S HN 0.679 nan 8.310 nan 0.000 0.533 4 A N 0.986 123.783 122.820 -0.039 0.000 2.019 4 A HA 0.010 4.330 4.320 0.000 0.000 0.219 4 A C 1.692 179.406 177.584 0.218 0.000 1.164 4 A CA 1.123 53.188 52.037 0.047 0.000 0.644 4 A CB -1.267 17.647 19.000 -0.143 0.000 0.805 4 A HN 0.932 nan 8.150 nan 0.000 0.449 5 Y N 0.846 121.240 120.300 0.157 0.000 2.145 5 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 5 Y C 3.157 179.121 175.900 0.106 0.000 1.145 5 Y CA 1.077 59.240 58.100 0.105 0.000 1.148 5 Y CB -0.359 38.136 38.460 0.058 0.000 0.981 5 Y HN 0.520 nan 8.280 nan 0.000 0.507 6 S N -0.066 115.774 115.700 0.233 0.000 2.402 6 S HA -0.300 4.170 4.470 0.000 0.000 0.233 6 S C 1.532 176.129 174.600 -0.004 0.000 1.030 6 S CA 1.519 59.753 58.200 0.057 0.000 1.003 6 S CB -1.233 61.922 63.200 -0.075 0.000 0.813 6 S HN 0.503 nan 8.310 nan 0.000 0.477 7 Y N 1.416 121.764 120.300 0.080 0.000 2.497 7 Y HA 0.170 4.720 4.550 0.000 0.000 0.292 7 Y C 2.082 178.039 175.900 0.095 0.000 1.137 7 Y CA 0.676 58.817 58.100 0.067 0.000 1.285 7 Y CB -0.435 38.052 38.460 0.045 0.000 0.991 7 Y HN 0.314 nan 8.280 nan 0.000 0.556 8 I N -0.954 119.773 120.570 0.261 0.000 2.296 8 I HA -0.186 3.984 4.170 0.000 0.000 0.242 8 I C 2.582 178.858 176.117 0.266 0.000 1.087 8 I CA 0.735 62.191 61.300 0.260 0.000 1.393 8 I CB -0.347 37.794 38.000 0.236 0.000 1.093 8 I HN -0.033 nan 8.210 nan 0.000 0.421 9 R N 1.238 121.850 120.500 0.187 0.000 2.112 9 R HA -0.248 4.092 4.340 0.000 0.000 0.242 9 R C 1.759 178.145 176.300 0.144 0.000 1.137 9 R CA 2.232 58.424 56.100 0.154 0.000 0.944 9 R CB -0.308 30.039 30.300 0.078 0.000 0.857 9 R HN 0.342 nan 8.270 nan 0.000 0.435 10 D N -0.685 119.758 120.400 0.072 0.000 2.384 10 D HA -0.106 4.534 4.640 0.000 0.000 0.222 10 D C 1.226 177.547 176.300 0.034 0.000 0.976 10 D CA 1.002 55.021 54.000 0.032 0.000 0.915 10 D CB 0.273 41.054 40.800 -0.031 0.000 0.896 10 D HN 0.442 nan 8.370 nan 0.000 0.523 11 A N -0.269 122.586 122.820 0.058 0.000 1.901 11 A HA -0.037 4.283 4.320 0.000 0.000 0.210 11 A C 1.745 179.260 177.584 -0.114 0.000 1.208 11 A CA 0.036 52.050 52.037 -0.039 0.000 0.644 11 A CB -0.928 18.041 19.000 -0.052 0.000 0.863 11 A HN 0.183 nan 8.150 nan 0.000 0.454 12 W N 1.131 122.445 121.300 0.024 0.000 2.721 12 W HA 0.020 4.680 4.660 0.000 0.000 0.245 12 W C 1.859 178.396 176.519 0.029 0.000 1.276 12 W CA 1.154 58.518 57.345 0.031 0.000 1.342 12 W CB 0.101 29.580 29.460 0.032 0.000 1.135 12 W HN 0.303 nan 8.180 nan 0.000 0.654 13 K N -0.247 120.241 120.400 0.147 0.000 2.211 13 K HA -0.068 4.252 4.320 0.000 0.000 0.203 13 K C 0.281 176.912 176.600 0.051 0.000 1.050 13 K CA 0.786 57.132 56.287 0.098 0.000 0.945 13 K CB -0.107 32.429 32.500 0.060 0.000 0.732 13 K HN -0.018 nan 8.250 nan 0.000 0.451 14 N N 0.799 119.495 118.700 -0.007 0.000 2.791 14 N HA 0.100 4.840 4.740 0.000 0.000 0.265 14 N C -2.493 172.940 175.510 -0.127 0.000 1.580 14 N CA -1.070 51.954 53.050 -0.042 0.000 0.809 14 N CB 1.373 39.835 38.487 -0.041 0.000 1.178 14 N HN -0.005 nan 8.380 nan 0.000 0.499 15 P HA 0.019 nan 4.420 nan 0.000 0.274 15 P C 0.611 177.777 177.300 -0.223 0.000 1.370 15 P CA 0.575 63.472 63.100 -0.339 0.000 0.760 15 P CB -0.212 31.336 31.700 -0.253 0.000 1.308 16 G N -0.870 107.845 108.800 -0.141 0.000 4.658 16 G HA2 0.086 4.046 3.960 0.000 0.000 0.279 16 G HA3 0.086 4.046 3.960 0.000 0.000 0.279 16 G C -0.690 174.156 174.900 -0.090 0.000 0.997 16 G CA -0.135 44.908 45.100 -0.095 0.000 0.765 16 G HN 0.019 nan 8.290 nan 0.000 0.442 17 D N 0.881 121.214 120.400 -0.112 0.000 2.469 17 D HA 0.505 5.145 4.640 0.000 0.000 0.251 17 D C 0.989 177.231 176.300 -0.097 0.000 1.173 17 D CA 0.832 54.778 54.000 -0.090 0.000 0.882 17 D CB 1.698 42.456 40.800 -0.071 0.000 1.129 17 D HN 0.406 nan 8.370 nan 0.000 0.549 18 G N 2.990 111.737 108.800 -0.089 0.000 2.536 18 G HA2 -0.380 3.580 3.960 0.000 0.000 0.277 18 G HA3 -0.380 3.580 3.960 0.000 0.000 0.277 18 G C 1.024 175.868 174.900 -0.094 0.000 1.155 18 G CA 0.247 45.297 45.100 -0.084 0.000 0.960 18 G HN 0.486 nan 8.290 nan 0.000 0.544 19 Q N -0.530 119.220 119.800 -0.083 0.000 2.050 19 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 19 Q C 2.798 178.732 176.000 -0.109 0.000 0.980 19 Q CA 1.722 57.477 55.803 -0.080 0.000 0.840 19 Q CB -0.186 28.520 28.738 -0.054 0.000 0.898 19 Q HN 0.500 nan 8.270 nan 0.000 0.424 20 L N 0.711 121.839 121.223 -0.158 0.000 2.131 20 L HA -0.120 4.220 4.340 0.000 0.000 0.210 20 L C 2.081 178.812 176.870 -0.232 0.000 1.092 20 L CA 1.862 56.548 54.840 -0.258 0.000 0.759 20 L CB -0.845 40.951 42.059 -0.439 0.000 0.903 20 L HN 0.118 nan 8.230 nan 0.000 0.435 21 A N -0.693 122.022 122.820 -0.175 0.000 1.845 21 A HA -0.285 4.035 4.320 0.000 0.000 0.215 21 A C 2.328 179.861 177.584 -0.085 0.000 1.195 21 A CA 1.807 53.767 52.037 -0.129 0.000 0.616 21 A CB -0.852 18.079 19.000 -0.115 0.000 0.832 21 A HN 0.569 nan 8.150 nan 0.000 0.443 22 E N -0.322 119.821 120.200 -0.095 0.000 2.097 22 E HA -0.205 4.145 4.350 0.000 0.000 0.196 22 E C 1.992 178.595 176.600 0.005 0.000 1.000 22 E CA 1.226 57.585 56.400 -0.068 0.000 0.804 22 E CB -0.225 29.423 29.700 -0.087 0.000 0.740 22 E HN 0.608 nan 8.360 nan 0.000 0.454 23 L N 0.533 121.726 121.223 -0.049 0.000 1.970 23 L HA -0.263 4.077 4.340 0.000 0.000 0.212 23 L C 2.878 179.682 176.870 -0.109 0.000 1.071 23 L CA 1.351 56.151 54.840 -0.067 0.000 0.751 23 L CB -0.472 41.536 42.059 -0.085 0.000 0.889 23 L HN 0.246 nan 8.230 nan 0.000 0.432 24 Q N -1.010 118.707 119.800 -0.138 0.000 2.112 24 Q HA -0.294 4.046 4.340 0.000 0.000 0.206 24 Q C 1.814 177.739 176.000 -0.126 0.000 0.987 24 Q CA 2.019 57.706 55.803 -0.193 0.000 0.858 24 Q CB -0.648 28.007 28.738 -0.138 0.000 0.905 24 Q HN 0.587 nan 8.270 nan 0.000 0.420 25 W N 1.832 123.020 121.300 -0.188 0.000 2.318 25 W HA -0.255 4.405 4.660 0.000 0.000 0.313 25 W C 2.164 178.583 176.519 -0.166 0.000 1.221 25 W CA 2.151 59.413 57.345 -0.139 0.000 1.266 25 W CB -0.184 29.216 29.460 -0.100 0.000 1.150 25 W HN 0.242 nan 8.180 nan 0.000 0.496 26 Q N -0.398 119.430 119.800 0.047 0.000 1.990 26 Q HA -0.193 4.148 4.340 0.000 0.000 0.200 26 Q C 2.316 178.124 176.000 -0.320 0.000 0.980 26 Q CA 1.828 57.555 55.803 -0.126 0.000 0.832 26 Q CB -0.604 28.135 28.738 0.002 0.000 0.897 26 Q HN 0.303 nan 8.270 nan 0.000 0.427 27 R N 0.921 121.160 120.500 -0.435 0.000 2.096 27 R HA -0.214 4.127 4.340 0.000 0.000 0.240 27 R C 2.278 178.007 176.300 -0.953 0.000 1.139 27 R CA 1.727 57.357 56.100 -0.783 0.000 0.952 27 R CB -0.408 29.178 30.300 -1.190 0.000 0.854 27 R HN 0.405 nan 8.270 nan 0.000 0.436 28 Q N 0.498 119.795 119.800 -0.838 0.000 2.248 28 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 28 Q C 2.138 177.996 176.000 -0.236 0.000 0.984 28 Q CA 1.417 56.892 55.803 -0.545 0.000 0.875 28 Q CB -0.053 28.494 28.738 -0.318 0.000 0.910 28 Q HN 0.502 nan 8.270 nan 0.000 0.433 29 Q N 0.217 119.837 119.800 -0.300 0.000 2.119 29 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 29 Q C 1.723 177.667 176.000 -0.094 0.000 0.972 29 Q CA 1.142 56.818 55.803 -0.212 0.000 0.847 29 Q CB 0.119 28.664 28.738 -0.322 0.000 0.903 29 Q HN 0.472 nan 8.270 nan 0.000 0.433 30 E N -0.454 119.679 120.200 -0.112 0.000 2.076 30 E HA -0.143 4.207 4.350 0.000 0.000 0.190 30 E C 1.722 178.420 176.600 0.164 0.000 0.979 30 E CA 0.503 56.907 56.400 0.006 0.000 0.807 30 E CB -0.033 29.660 29.700 -0.011 0.000 0.761 30 E HN 0.378 nan 8.360 nan 0.000 0.454 31 W N 1.790 123.005 121.300 -0.142 0.000 2.333 31 W HA -0.105 4.555 4.660 0.000 0.000 0.316 31 W C 2.190 178.789 176.519 0.133 0.000 1.215 31 W CA 0.751 58.009 57.345 -0.144 0.000 1.278 31 W CB -0.865 28.209 29.460 -0.644 0.000 1.154 31 W HN 0.028 nan 8.180 nan 0.000 0.486 32 R N -0.154 120.614 120.500 0.447 0.000 2.211 32 R HA -0.172 4.168 4.340 0.000 0.000 0.240 32 R C 1.517 177.957 176.300 0.234 0.000 1.144 32 R CA 1.323 57.675 56.100 0.419 0.000 0.992 32 R CB -0.429 30.046 30.300 0.292 0.000 0.869 32 R HN 0.180 nan 8.270 nan 0.000 0.462 33 N N 0.426 119.231 118.700 0.175 0.000 2.392 33 N HA -0.006 4.734 4.740 0.000 0.000 0.177 33 N C -0.067 175.510 175.510 0.112 0.000 1.066 33 N CA 0.452 53.569 53.050 0.111 0.000 0.895 33 N CB 0.361 38.890 38.487 0.071 0.000 0.988 33 N HN 0.313 nan 8.380 nan 0.000 0.457 34 E N -0.096 120.194 120.200 0.150 0.000 2.374 34 E HA 0.333 4.683 4.350 0.000 0.000 0.260 34 E C 0.853 177.518 176.600 0.108 0.000 1.101 34 E CA -0.473 55.997 56.400 0.116 0.000 0.907 34 E CB 0.832 30.597 29.700 0.108 0.000 1.014 34 E HN 0.119 nan 8.360 nan 0.000 0.427 35 G N 0.361 109.200 108.800 0.065 0.000 2.466 35 G HA2 0.115 4.075 3.960 0.000 0.000 0.279 35 G HA3 0.115 4.075 3.960 0.000 0.000 0.279 35 G C 0.732 175.659 174.900 0.045 0.000 1.410 35 G CA 0.315 45.442 45.100 0.045 0.000 1.065 35 G HN 0.559 nan 8.290 nan 0.000 0.547 36 A N -1.591 121.237 122.820 0.014 0.000 1.835 36 A HA 0.345 4.665 4.320 0.000 0.000 0.213 36 A C 0.966 178.553 177.584 0.005 0.000 1.210 36 A CA 1.173 53.210 52.037 -0.001 0.000 0.605 36 A CB -0.502 18.486 19.000 -0.019 0.000 0.860 36 A HN 0.582 nan 8.150 nan 0.000 0.447 37 V N 1.552 121.464 119.914 -0.003 0.000 2.398 37 V HA 0.410 4.531 4.120 0.000 0.000 0.286 37 V C -0.896 175.215 176.094 0.028 0.000 1.026 37 V CA -0.536 61.774 62.300 0.016 0.000 0.868 37 V CB 1.308 33.123 31.823 -0.013 0.000 0.982 37 V HN 0.460 nan 8.190 nan 0.000 0.443 38 E N 4.089 124.316 120.200 0.044 0.000 2.316 38 E HA 0.280 4.630 4.350 0.000 0.000 0.254 38 E C -0.528 176.111 176.600 0.066 0.000 0.902 38 E CA -0.682 55.743 56.400 0.041 0.000 0.801 38 E CB 2.340 32.033 29.700 -0.010 0.000 1.270 38 E HN 0.605 nan 8.360 nan 0.000 0.414 39 R N 3.718 124.304 120.500 0.142 0.000 2.623 39 R HA 0.217 4.557 4.340 0.000 0.000 0.271 39 R C 0.105 176.432 176.300 0.046 0.000 1.043 39 R CA 0.192 56.365 56.100 0.121 0.000 1.083 39 R CB 0.289 30.696 30.300 0.179 0.000 0.974 39 R HN 0.540 nan 8.270 nan 0.000 0.436 40 I N 0.280 120.857 120.570 0.011 0.000 2.608 40 I HA 0.294 4.464 4.170 0.000 0.000 0.295 40 I C 0.365 176.495 176.117 0.022 0.000 1.049 40 I CA -0.943 60.365 61.300 0.014 0.000 1.063 40 I CB 2.344 40.340 38.000 -0.006 0.000 1.248 40 I HN 0.657 nan 8.210 nan 0.000 0.424 41 E N 2.576 122.799 120.200 0.039 0.000 2.106 41 E HA -0.002 4.348 4.350 0.000 0.000 0.192 41 E C -0.040 176.601 176.600 0.068 0.000 0.984 41 E CA 1.044 57.474 56.400 0.050 0.000 0.806 41 E CB 0.355 30.085 29.700 0.050 0.000 0.750 41 E HN 0.444 nan 8.360 nan 0.000 0.458 42 R N 0.393 120.924 120.500 0.052 0.000 2.621 42 R HA 0.370 4.710 4.340 0.000 0.000 0.284 42 R C -2.678 173.608 176.300 -0.023 0.000 0.998 42 R CA -2.403 53.720 56.100 0.038 0.000 0.895 42 R CB 1.041 31.373 30.300 0.054 0.000 1.195 42 R HN -0.072 nan 8.270 nan 0.000 0.450 43 P HA 0.118 nan 4.420 nan 0.000 0.269 43 P C 0.512 177.784 177.300 -0.047 0.000 1.215 43 P CA 0.014 63.032 63.100 -0.137 0.000 0.780 43 P CB 0.726 32.185 31.700 -0.401 0.000 0.898 44 T N 1.142 115.720 114.554 0.040 0.000 2.809 44 T HA -0.018 4.332 4.350 0.000 0.000 0.260 44 T C 0.667 175.343 174.700 -0.039 0.000 1.039 44 T CA 1.074 63.219 62.100 0.075 0.000 1.141 44 T CB -0.167 68.813 68.868 0.187 0.000 0.869 44 T HN 0.313 nan 8.240 nan 0.000 0.437 45 R N 1.801 122.165 120.500 -0.227 0.000 2.565 45 R HA 0.364 4.704 4.340 0.000 0.000 0.286 45 R C 1.035 177.048 176.300 -0.478 0.000 1.256 45 R CA -0.237 55.582 56.100 -0.467 0.000 1.238 45 R CB 0.217 29.996 30.300 -0.867 0.000 1.153 45 R HN 0.266 nan 8.270 nan 0.000 0.553 46 L N 2.336 123.387 121.223 -0.286 0.000 1.971 46 L HA -0.330 4.010 4.340 0.000 0.000 0.215 46 L C 1.980 178.606 176.870 -0.407 0.000 1.072 46 L CA 2.056 56.705 54.840 -0.319 0.000 0.758 46 L CB -0.232 41.720 42.059 -0.178 0.000 0.889 46 L HN 0.714 nan 8.230 nan 0.000 0.433 47 D N -0.082 120.117 120.400 -0.335 0.000 2.177 47 D HA -0.349 4.291 4.640 0.000 0.000 0.189 47 D C 1.928 178.043 176.300 -0.309 0.000 1.002 47 D CA 1.974 55.794 54.000 -0.300 0.000 0.845 47 D CB -0.567 40.169 40.800 -0.106 0.000 0.960 47 D HN 0.114 nan 8.370 nan 0.000 0.447 48 K N 1.357 121.527 120.400 -0.384 0.000 2.059 48 K HA -0.143 4.177 4.320 0.000 0.000 0.212 48 K C 2.234 178.566 176.600 -0.447 0.000 1.050 48 K CA 2.216 58.230 56.287 -0.454 0.000 0.927 48 K CB -0.932 31.119 32.500 -0.749 0.000 0.714 48 K HN 0.268 nan 8.250 nan 0.000 0.447 49 A N 0.947 123.416 122.820 -0.585 0.000 1.849 49 A HA -0.256 4.064 4.320 0.000 0.000 0.217 49 A C 2.152 179.678 177.584 -0.096 0.000 1.202 49 A CA 2.337 54.153 52.037 -0.368 0.000 0.629 49 A CB -0.747 17.887 19.000 -0.611 0.000 0.834 49 A HN 0.441 nan 8.150 nan 0.000 0.447 50 R N -0.651 119.797 120.500 -0.087 0.000 2.096 50 R HA -0.141 4.199 4.340 0.000 0.000 0.240 50 R C 2.641 178.926 176.300 -0.024 0.000 1.139 50 R CA 1.581 57.689 56.100 0.013 0.000 0.952 50 R CB -0.727 29.500 30.300 -0.122 0.000 0.854 50 R HN 0.551 nan 8.270 nan 0.000 0.436 51 S N 0.884 116.531 115.700 -0.089 0.000 2.365 51 S HA -0.223 4.247 4.470 0.000 0.000 0.225 51 S C 1.941 176.530 174.600 -0.019 0.000 1.039 51 S CA 1.477 59.644 58.200 -0.056 0.000 1.033 51 S CB -0.065 63.083 63.200 -0.085 0.000 0.887 51 S HN 0.369 nan 8.310 nan 0.000 0.447 52 Q N -0.808 118.979 119.800 -0.021 0.000 2.369 52 Q HA 0.108 4.448 4.340 0.000 0.000 0.206 52 Q C 1.543 177.591 176.000 0.081 0.000 0.963 52 Q CA 0.839 56.662 55.803 0.034 0.000 0.894 52 Q CB 0.054 28.825 28.738 0.055 0.000 0.965 52 Q HN 0.761 nan 8.270 nan 0.000 0.475 53 G N -0.442 108.411 108.800 0.089 0.000 2.672 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.197 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.197 53 G C -0.294 174.676 174.900 0.117 0.000 0.995 53 G CA -0.365 44.803 45.100 0.114 0.000 0.754 53 G HN 0.339 nan 8.290 nan 0.000 0.505 54 Y N 2.424 122.712 120.300 -0.019 0.000 2.683 54 Y HA 0.505 5.055 4.550 0.000 0.000 0.340 54 Y C 0.349 176.220 175.900 -0.049 0.000 1.245 54 Y CA 0.706 58.783 58.100 -0.038 0.000 1.485 54 Y CB 0.523 38.955 38.460 -0.046 0.000 1.328 54 Y HN 0.101 nan 8.280 nan 0.000 0.603 55 K N 3.603 123.532 120.400 -0.784 0.000 2.469 55 K HA 0.645 4.965 4.320 0.000 0.000 0.254 55 K C -1.281 174.698 176.600 -1.036 0.000 0.939 55 K CA -0.897 54.989 56.287 -0.669 0.000 0.812 55 K CB 1.981 34.281 32.500 -0.332 0.000 1.301 55 K HN 0.677 nan 8.250 nan 0.000 0.433 56 A N 3.025 125.505 122.820 -0.566 0.000 3.091 56 A HA 0.154 4.474 4.320 0.000 0.000 0.264 56 A C -0.114 177.325 177.584 -0.242 0.000 1.673 56 A CA 0.266 52.097 52.037 -0.344 0.000 1.362 56 A CB -0.430 18.510 19.000 -0.100 0.000 1.137 56 A HN 0.622 nan 8.150 nan 0.000 0.617 57 K N 0.055 120.278 120.400 -0.295 0.000 2.261 57 K HA 0.459 4.779 4.320 0.000 0.000 0.242 57 K C -0.445 176.030 176.600 -0.209 0.000 1.083 57 K CA -0.704 55.449 56.287 -0.222 0.000 0.880 57 K CB 1.102 33.463 32.500 -0.232 0.000 1.353 57 K HN 0.554 nan 8.250 nan 0.000 0.486 58 Q N -0.218 119.436 119.800 -0.244 0.000 2.261 58 Q HA 0.280 4.620 4.340 0.000 0.000 0.252 58 Q C 0.226 176.035 176.000 -0.319 0.000 0.915 58 Q CA 0.629 56.260 55.803 -0.287 0.000 0.915 58 Q CB 1.309 29.777 28.738 -0.450 0.000 1.204 58 Q HN 0.934 nan 8.270 nan 0.000 0.421 59 G N 1.382 110.093 108.800 -0.147 0.000 2.162 59 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 59 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 59 G C -0.070 174.769 174.900 -0.101 0.000 0.976 59 G CA -0.022 45.041 45.100 -0.062 0.000 0.655 59 G HN 0.466 nan 8.290 nan 0.000 0.533 60 V N 1.407 121.243 119.914 -0.131 0.000 2.311 60 V HA 0.621 4.741 4.120 0.000 0.000 0.275 60 V C 0.222 176.272 176.094 -0.073 0.000 1.022 60 V CA -0.649 61.574 62.300 -0.128 0.000 0.830 60 V CB 1.069 32.766 31.823 -0.209 0.000 1.012 60 V HN 0.281 nan 8.190 nan 0.000 0.452 61 I N 5.149 125.662 120.570 -0.094 0.000 2.525 61 I HA 0.572 4.742 4.170 0.000 0.000 0.301 61 I C -0.058 175.998 176.117 -0.102 0.000 0.992 61 I CA -0.338 60.886 61.300 -0.127 0.000 1.162 61 I CB 2.081 39.894 38.000 -0.312 0.000 1.332 61 I HN 0.269 nan 8.210 nan 0.000 0.458 62 V N 3.616 123.480 119.914 -0.083 0.000 2.680 62 V HA 0.935 5.055 4.120 0.000 0.000 0.309 62 V C -0.462 175.554 176.094 -0.130 0.000 1.052 62 V CA -0.778 61.471 62.300 -0.084 0.000 0.908 62 V CB 1.601 33.399 31.823 -0.043 0.000 1.001 62 V HN 0.860 nan 8.190 nan 0.000 0.431 63 A N 3.636 126.378 122.820 -0.130 0.000 2.485 63 A HA 0.638 4.958 4.320 0.000 0.000 0.285 63 A C -0.523 177.018 177.584 -0.073 0.000 1.045 63 A CA -0.675 51.328 52.037 -0.058 0.000 0.792 63 A CB 1.154 20.178 19.000 0.041 0.000 1.307 63 A HN 0.830 nan 8.150 nan 0.000 0.406 64 R N 1.673 122.100 120.500 -0.123 0.000 2.641 64 R HA 0.566 4.906 4.340 0.000 0.000 0.269 64 R C -1.037 175.217 176.300 -0.076 0.000 1.074 64 R CA 0.192 56.179 56.100 -0.188 0.000 1.133 64 R CB 0.600 30.661 30.300 -0.398 0.000 1.029 64 R HN 0.514 nan 8.270 nan 0.000 0.488 65 V N 2.268 122.165 119.914 -0.028 0.000 2.971 65 V HA 0.352 4.472 4.120 0.000 0.000 0.309 65 V C -0.881 175.235 176.094 0.037 0.000 1.130 65 V CA -0.832 61.479 62.300 0.018 0.000 0.964 65 V CB 2.169 33.996 31.823 0.006 0.000 1.029 65 V HN 0.983 nan 8.190 nan 0.000 0.427 66 S N 2.363 118.033 115.700 -0.050 0.000 2.521 66 S HA 0.903 5.373 4.470 0.000 0.000 0.295 66 S C -1.145 173.322 174.600 -0.221 0.000 1.098 66 S CA -0.664 57.352 58.200 -0.306 0.000 0.999 66 S CB 1.920 64.738 63.200 -0.637 0.000 1.034 66 S HN 0.563 nan 8.310 nan 0.000 0.483 67 V N 4.058 123.830 119.914 -0.236 0.000 2.604 67 V HA 0.612 4.732 4.120 0.000 0.000 0.305 67 V C 0.428 176.417 176.094 -0.175 0.000 1.043 67 V CA -1.101 61.110 62.300 -0.148 0.000 0.888 67 V CB 1.792 33.571 31.823 -0.074 0.000 0.995 67 V HN 1.123 nan 8.190 nan 0.000 0.429 68 R N 3.799 124.222 120.500 -0.129 0.000 2.944 68 R HA 0.218 4.558 4.340 0.000 0.000 0.279 68 R C -0.799 175.448 176.300 -0.088 0.000 1.048 68 R CA 0.214 56.247 56.100 -0.111 0.000 1.196 68 R CB 0.056 30.312 30.300 -0.072 0.000 1.134 68 R HN 0.699 nan 8.270 nan 0.000 0.525 69 K N -0.458 119.900 120.400 -0.071 0.000 2.397 69 K HA 0.659 4.979 4.320 0.000 0.000 0.253 69 K C -0.736 175.846 176.600 -0.030 0.000 0.932 69 K CA -0.328 55.931 56.287 -0.047 0.000 0.795 69 K CB 2.300 34.773 32.500 -0.045 0.000 1.159 69 K HN 0.961 nan 8.250 nan 0.000 0.424 70 G N 0.418 109.206 108.800 -0.020 0.000 2.338 70 G HA2 0.146 4.106 3.960 0.000 0.000 0.295 70 G HA3 0.146 4.106 3.960 0.000 0.000 0.295 70 G C -0.947 173.948 174.900 -0.008 0.000 1.461 70 G CA -0.907 44.185 45.100 -0.013 0.000 0.817 70 G HN 0.531 nan 8.290 nan 0.000 0.556 71 S N -0.266 115.431 115.700 -0.005 0.000 2.587 71 S HA 0.548 5.018 4.470 0.000 0.000 0.260 71 S C 1.019 175.617 174.600 -0.002 0.000 1.353 71 S CA 0.325 58.524 58.200 -0.002 0.000 0.995 71 S CB 0.994 64.194 63.200 -0.000 0.000 0.912 71 S HN 2.218 nan 8.310 nan 0.000 0.568 72 A N 1.108 123.929 122.820 0.001 0.000 2.540 72 A HA 0.204 4.524 4.320 0.000 0.000 0.264 72 A C 0.458 178.042 177.584 -0.000 0.000 1.080 72 A CA -0.245 51.793 52.037 0.001 0.000 0.776 72 A CB -0.571 18.433 19.000 0.006 0.000 1.011 72 A HN 0.651 nan 8.150 nan 0.000 0.514 73 R N 1.901 122.400 120.500 -0.003 0.000 3.097 73 R HA 0.076 4.416 4.340 0.000 0.000 0.212 73 R C 0.170 176.469 176.300 -0.001 0.000 1.651 73 R CA 0.682 56.780 56.100 -0.004 0.000 1.134 73 R CB -0.465 29.831 30.300 -0.007 0.000 1.241 73 R HN 0.619 nan 8.270 nan 0.000 0.640 74 K N 2.044 122.444 120.400 0.000 0.000 2.425 74 K HA 0.246 4.566 4.320 0.000 0.000 0.259 74 K C -0.497 176.102 176.600 -0.002 0.000 0.978 74 K CA -0.663 55.627 56.287 0.005 0.000 0.883 74 K CB 0.751 33.259 32.500 0.014 0.000 1.110 74 K HN 0.271 nan 8.250 nan 0.000 0.436 75 R N 3.456 123.954 120.500 -0.003 0.000 2.457 75 R HA -0.003 4.337 4.340 0.000 0.000 0.335 75 R C 0.284 176.571 176.300 -0.022 0.000 1.003 75 R CA -0.117 55.974 56.100 -0.014 0.000 1.003 75 R CB 0.244 30.539 30.300 -0.008 0.000 0.950 75 R HN 0.418 nan 8.270 nan 0.000 0.428 76 R N 5.289 125.755 120.500 -0.056 0.000 2.526 76 R HA -0.123 4.217 4.340 0.000 0.000 0.319 76 R C 0.162 176.350 176.300 -0.187 0.000 0.888 76 R CA 0.263 56.286 56.100 -0.128 0.000 1.127 76 R CB 0.125 30.316 30.300 -0.182 0.000 0.888 76 R HN 0.693 nan 8.270 nan 0.000 0.410 77 H N 4.242 123.311 119.070 -0.001 0.000 3.199 77 H HA -0.132 4.424 4.556 0.000 0.000 0.267 77 H C 0.289 175.616 175.328 -0.001 0.000 0.848 77 H CA 0.725 56.772 56.048 -0.001 0.000 1.426 77 H CB 0.309 30.070 29.762 -0.001 0.000 1.350 77 H HN 0.572 nan 8.280 nan 0.000 0.527 78 K N 3.483 123.912 120.400 0.048 0.000 1.990 78 K HA -0.245 4.075 4.320 0.000 0.000 0.225 78 K C 2.143 178.773 176.600 0.050 0.000 1.053 78 K CA 1.957 58.254 56.287 0.016 0.000 0.982 78 K CB -0.312 32.202 32.500 0.023 0.000 0.734 78 K HN 0.730 nan 8.250 nan 0.000 0.448 79 A N 0.581 123.462 122.820 0.101 0.000 2.404 79 A HA -0.008 4.312 4.320 0.000 0.000 0.189 79 A C 1.019 178.702 177.584 0.165 0.000 1.145 79 A CA 1.738 53.837 52.037 0.102 0.000 0.839 79 A CB -0.861 18.184 19.000 0.076 0.000 0.848 79 A HN 0.519 nan 8.150 nan 0.000 0.545 80 G N -1.689 107.241 108.800 0.218 0.000 1.980 80 G HA2 0.500 4.460 3.960 0.000 0.000 0.298 80 G HA3 0.500 4.460 3.960 0.000 0.000 0.298 80 G C -1.152 173.767 174.900 0.031 0.000 1.505 80 G CA -0.641 44.598 45.100 0.232 0.000 1.158 80 G HN 0.431 nan 8.290 nan 0.000 0.557 81 R N 0.994 121.323 120.500 -0.286 0.000 2.604 81 R HA 0.622 4.962 4.340 0.000 0.000 0.287 81 R C 1.258 177.448 176.300 -0.183 0.000 0.970 81 R CA -0.991 54.816 56.100 -0.489 0.000 0.946 81 R CB 1.057 30.759 30.300 -0.997 0.000 1.127 81 R HN 0.781 nan 8.270 nan 0.000 0.473 82 R N 0.704 121.138 120.500 -0.109 0.000 2.863 82 R HA 0.022 4.362 4.340 0.000 0.000 0.273 82 R C 0.764 177.061 176.300 -0.006 0.000 1.057 82 R CA 0.468 56.548 56.100 -0.033 0.000 1.191 82 R CB -0.067 30.214 30.300 -0.032 0.000 1.104 82 R HN 0.819 nan 8.270 nan 0.000 0.519 83 S N 0.134 115.842 115.700 0.014 0.000 2.380 83 S HA -0.259 4.211 4.470 0.000 0.000 0.229 83 S C 1.789 176.398 174.600 0.016 0.000 1.043 83 S CA 1.362 59.576 58.200 0.024 0.000 1.038 83 S CB -0.279 62.930 63.200 0.016 0.000 0.872 83 S HN 0.644 nan 8.310 nan 0.000 0.456 84 K N 1.877 122.277 120.400 -0.001 0.000 1.987 84 K HA -0.058 4.262 4.320 0.000 0.000 0.216 84 K C 1.088 177.682 176.600 -0.010 0.000 1.051 84 K CA 1.378 57.661 56.287 -0.006 0.000 0.942 84 K CB -0.421 32.070 32.500 -0.016 0.000 0.722 84 K HN 0.411 nan 8.250 nan 0.000 0.444 85 R N 1.706 122.184 120.500 -0.037 0.000 4.031 85 R HA 0.143 4.483 4.340 0.000 0.000 0.269 85 R C -0.119 176.155 176.300 -0.044 0.000 1.668 85 R CA 0.097 56.159 56.100 -0.063 0.000 1.432 85 R CB -0.269 29.956 30.300 -0.124 0.000 1.374 85 R HN 0.287 nan 8.270 nan 0.000 0.681 86 Q N 0.428 120.263 119.800 0.058 0.000 3.064 86 Q HA 0.344 4.684 4.340 0.000 0.000 0.258 86 Q C -0.434 175.631 176.000 0.108 0.000 0.972 86 Q CA -0.344 55.566 55.803 0.180 0.000 0.761 86 Q CB 2.138 30.994 28.738 0.197 0.000 1.281 86 Q HN 0.394 nan 8.270 nan 0.000 0.455 87 G N 0.127 108.986 108.800 0.099 0.000 2.415 87 G HA2 0.552 4.512 3.960 0.000 0.000 0.327 87 G HA3 0.552 4.512 3.960 0.000 0.000 0.327 87 G C 0.438 175.364 174.900 0.044 0.000 1.182 87 G CA -0.339 44.795 45.100 0.056 0.000 0.924 87 G HN 0.279 nan 8.290 nan 0.000 0.470 88 V N -0.612 119.317 119.914 0.025 0.000 5.048 88 V HA 0.282 4.402 4.120 0.000 0.000 0.133 88 V C 1.912 178.010 176.094 0.007 0.000 1.124 88 V CA 1.051 63.358 62.300 0.012 0.000 1.228 88 V CB -0.125 31.698 31.823 -0.000 0.000 1.711 88 V HN 0.449 nan 8.190 nan 0.000 0.586 89 T N 0.333 114.890 114.554 0.005 0.000 2.851 89 T HA 0.121 4.471 4.350 0.000 0.000 0.262 89 T C 1.324 176.027 174.700 0.006 0.000 1.043 89 T CA 1.150 63.252 62.100 0.004 0.000 1.140 89 T CB -0.207 68.662 68.868 0.002 0.000 0.872 89 T HN 0.264 nan 8.240 nan 0.000 0.446 90 R N 1.211 121.716 120.500 0.008 0.000 4.518 90 R HA 0.471 4.811 4.340 0.000 0.000 0.243 90 R C -0.798 175.509 176.300 0.010 0.000 1.720 90 R CA 0.110 56.215 56.100 0.009 0.000 1.526 90 R CB -0.397 29.908 30.300 0.009 0.000 1.425 90 R HN 0.392 nan 8.270 nan 0.000 0.787 91 I N -0.517 120.059 120.570 0.010 0.000 2.842 91 I HA 0.202 4.372 4.170 0.000 0.000 0.297 91 I C -0.256 175.866 176.117 0.009 0.000 1.380 91 I CA -0.770 60.536 61.300 0.011 0.000 1.018 91 I CB 2.881 40.889 38.000 0.014 0.000 1.311 91 I HN 0.104 nan 8.210 nan 0.000 0.439 92 T N 0.971 115.530 114.554 0.008 0.000 2.901 92 T HA 0.632 4.982 4.350 0.000 0.000 0.293 92 T C -0.365 174.338 174.700 0.006 0.000 1.084 92 T CA -1.072 61.032 62.100 0.006 0.000 1.008 92 T CB 2.002 70.874 68.868 0.007 0.000 1.170 92 T HN 0.457 nan 8.240 nan 0.000 0.509 93 R N -0.054 120.448 120.500 0.004 0.000 2.637 93 R HA 0.394 4.734 4.340 0.000 0.000 0.269 93 R C 1.272 177.573 176.300 0.003 0.000 1.089 93 R CA -0.707 55.395 56.100 0.004 0.000 1.177 93 R CB 0.599 30.901 30.300 0.002 0.000 1.091 93 R HN 0.603 nan 8.270 nan 0.000 0.540 94 R N 0.701 121.203 120.500 0.003 0.000 2.313 94 R HA 0.021 4.361 4.340 0.000 0.000 0.199 94 R C 0.212 176.512 176.300 -0.001 0.000 0.958 94 R CA 0.525 56.626 56.100 0.002 0.000 1.047 94 R CB 0.140 30.442 30.300 0.004 0.000 0.955 94 R HN 0.250 nan 8.270 nan 0.000 0.481 95 K N 2.074 122.472 120.400 -0.004 0.000 2.376 95 K HA 0.062 4.382 4.320 0.000 0.000 0.257 95 K C -1.085 175.504 176.600 -0.018 0.000 0.939 95 K CA -0.732 55.548 56.287 -0.012 0.000 0.809 95 K CB 1.238 33.730 32.500 -0.012 0.000 1.121 95 K HN -0.046 nan 8.250 nan 0.000 0.425 96 D N 4.272 124.657 120.400 -0.026 0.000 2.304 96 D HA 0.031 4.671 4.640 0.000 0.000 0.247 96 D C 1.483 177.750 176.300 -0.056 0.000 1.089 96 D CA -0.352 53.632 54.000 -0.028 0.000 0.910 96 D CB 0.950 41.738 40.800 -0.019 0.000 1.199 96 D HN 0.499 nan 8.370 nan 0.000 0.426 97 I N 0.320 120.867 120.570 -0.038 0.000 2.181 97 I HA -0.402 3.768 4.170 0.000 0.000 0.247 97 I C 2.631 178.632 176.117 -0.194 0.000 1.081 97 I CA 1.750 63.018 61.300 -0.054 0.000 1.340 97 I CB -0.364 37.659 38.000 0.039 0.000 1.036 97 I HN 0.571 nan 8.210 nan 0.000 0.417 98 Q N 0.939 120.534 119.800 -0.341 0.000 2.112 98 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 98 Q C 2.333 178.106 176.000 -0.378 0.000 0.987 98 Q CA 1.863 57.233 55.803 -0.722 0.000 0.858 98 Q CB -0.058 28.358 28.738 -0.535 0.000 0.905 98 Q HN 0.359 nan 8.270 nan 0.000 0.420 99 R N -0.839 119.532 120.500 -0.215 0.000 2.090 99 R HA -0.070 4.270 4.340 0.000 0.000 0.228 99 R C 2.170 178.386 176.300 -0.140 0.000 1.110 99 R CA 1.140 57.149 56.100 -0.153 0.000 0.973 99 R CB 0.033 30.274 30.300 -0.099 0.000 0.869 99 R HN 0.162 nan 8.270 nan 0.000 0.440 100 V N 0.709 120.552 119.914 -0.119 0.000 2.295 100 V HA -0.230 3.890 4.120 0.000 0.000 0.246 100 V C 2.365 178.401 176.094 -0.097 0.000 1.049 100 V CA 1.890 64.140 62.300 -0.084 0.000 1.024 100 V CB -0.763 31.025 31.823 -0.058 0.000 0.648 100 V HN 0.495 nan 8.190 nan 0.000 0.447 101 A N -0.125 122.618 122.820 -0.129 0.000 1.859 101 A HA -0.308 4.012 4.320 0.000 0.000 0.217 101 A C 2.166 179.684 177.584 -0.111 0.000 1.198 101 A CA 2.215 54.186 52.037 -0.110 0.000 0.629 101 A CB -0.686 18.226 19.000 -0.146 0.000 0.830 101 A HN 0.614 nan 8.150 nan 0.000 0.446 102 E N -0.529 119.577 120.200 -0.157 0.000 2.147 102 E HA -0.251 4.099 4.350 0.000 0.000 0.199 102 E C 2.068 178.557 176.600 -0.185 0.000 1.005 102 E CA 1.558 57.865 56.400 -0.154 0.000 0.810 102 E CB -0.212 29.386 29.700 -0.171 0.000 0.736 102 E HN 0.753 nan 8.360 nan 0.000 0.460 103 E N 0.378 120.452 120.200 -0.210 0.000 2.028 103 E HA -0.137 4.213 4.350 0.000 0.000 0.191 103 E C 2.203 178.754 176.600 -0.081 0.000 0.988 103 E CA 0.574 56.807 56.400 -0.278 0.000 0.799 103 E CB -0.051 29.554 29.700 -0.158 0.000 0.755 103 E HN 0.157 nan 8.360 nan 0.000 0.447 104 R N 0.492 120.975 120.500 -0.028 0.000 2.117 104 R HA -0.176 4.164 4.340 0.000 0.000 0.243 104 R C 2.320 178.631 176.300 0.019 0.000 1.143 104 R CA 1.171 57.276 56.100 0.009 0.000 0.968 104 R CB -0.335 29.959 30.300 -0.010 0.000 0.863 104 R HN 0.118 nan 8.270 nan 0.000 0.444 105 A N 0.271 123.108 122.820 0.028 0.000 1.841 105 A HA -0.164 4.156 4.320 0.000 0.000 0.214 105 A C 2.150 179.867 177.584 0.221 0.000 1.195 105 A CA 1.732 53.850 52.037 0.134 0.000 0.611 105 A CB -0.766 18.301 19.000 0.112 0.000 0.835 105 A HN 0.295 nan 8.150 nan 0.000 0.443 106 S N -1.185 114.581 115.700 0.111 0.000 2.500 106 S HA -0.117 4.353 4.470 0.000 0.000 0.239 106 S C 2.009 176.744 174.600 0.225 0.000 0.989 106 S CA 1.260 59.549 58.200 0.148 0.000 0.951 106 S CB -0.387 62.786 63.200 -0.045 0.000 0.759 106 S HN 0.545 nan 8.310 nan 0.000 0.523 107 R N -0.467 120.149 120.500 0.193 0.000 2.127 107 R HA 0.065 4.405 4.340 0.000 0.000 0.217 107 R C 2.148 178.448 176.300 -0.001 0.000 1.074 107 R CA 1.417 57.622 56.100 0.175 0.000 0.991 107 R CB -0.298 30.103 30.300 0.168 0.000 0.895 107 R HN 0.328 nan 8.270 nan 0.000 0.450 108 T N -0.071 114.407 114.554 -0.125 0.000 2.904 108 T HA -0.021 4.329 4.350 0.000 0.000 0.267 108 T C 0.125 174.429 174.700 -0.660 0.000 1.059 108 T CA 0.998 62.823 62.100 -0.458 0.000 1.137 108 T CB 0.039 68.487 68.868 -0.700 0.000 0.879 108 T HN 0.026 nan 8.240 nan 0.000 0.467 109 F N 1.848 121.816 119.950 0.030 0.000 2.389 109 F HA 0.317 4.844 4.527 0.000 0.000 0.327 109 F C -1.756 174.069 175.800 0.041 0.000 1.204 109 F CA -2.522 55.493 58.000 0.025 0.000 1.209 109 F CB 1.138 40.145 39.000 0.013 0.000 1.460 109 F HN -0.051 nan 8.300 nan 0.000 0.537 110 P HA -0.143 nan 4.420 nan 0.000 0.234 110 P C 0.190 177.547 177.300 0.095 0.000 1.162 110 P CA 1.195 64.356 63.100 0.100 0.000 0.759 110 P CB 0.214 31.938 31.700 0.040 0.000 0.813 111 N N -1.218 117.550 118.700 0.114 0.000 2.266 111 N HA 0.052 4.792 4.740 0.000 0.000 0.217 111 N C 0.501 176.056 175.510 0.075 0.000 1.211 111 N CA 0.054 53.152 53.050 0.079 0.000 0.881 111 N CB -0.317 38.210 38.487 0.066 0.000 1.153 111 N HN 0.126 nan 8.380 nan 0.000 0.489 112 L N 1.429 122.718 121.223 0.110 0.000 2.375 112 L HA 0.453 4.793 4.340 0.000 0.000 0.271 112 L C 0.401 177.303 176.870 0.053 0.000 1.107 112 L CA -0.710 54.164 54.840 0.056 0.000 0.806 112 L CB 1.087 43.165 42.059 0.032 0.000 1.146 112 L HN -0.117 nan 8.230 nan 0.000 0.447 113 R N 1.118 121.614 120.500 -0.006 0.000 2.668 113 R HA 0.533 4.873 4.340 0.000 0.000 0.279 113 R C -0.991 175.287 176.300 -0.036 0.000 0.976 113 R CA -0.978 55.117 56.100 -0.009 0.000 0.978 113 R CB 1.997 32.273 30.300 -0.040 0.000 1.133 113 R HN 0.285 nan 8.270 nan 0.000 0.484 114 V N 3.904 123.801 119.914 -0.029 0.000 2.488 114 V HA -0.018 4.102 4.120 0.000 0.000 0.277 114 V C 1.139 177.234 176.094 0.001 0.000 1.046 114 V CA 0.120 62.399 62.300 -0.035 0.000 0.986 114 V CB 1.172 32.956 31.823 -0.066 0.000 0.989 114 V HN 0.661 nan 8.190 nan 0.000 0.475 115 L N 4.173 125.401 121.223 0.008 0.000 2.189 115 L HA 0.377 4.717 4.340 0.000 0.000 0.199 115 L C 0.645 177.579 176.870 0.107 0.000 1.074 115 L CA 1.496 56.380 54.840 0.075 0.000 0.783 115 L CB 0.382 42.466 42.059 0.043 0.000 0.955 115 L HN 0.772 nan 8.230 nan 0.000 0.460 116 N N -1.307 117.432 118.700 0.066 0.000 3.356 116 N HA 0.216 4.956 4.740 0.000 0.000 0.246 116 N C -1.516 174.021 175.510 0.045 0.000 1.480 116 N CA 0.335 53.424 53.050 0.065 0.000 0.877 116 N CB 1.658 40.204 38.487 0.099 0.000 1.431 116 N HN 0.172 nan 8.380 nan 0.000 0.500 117 S N -0.534 115.198 115.700 0.053 0.000 2.588 117 S HA 0.819 5.289 4.470 0.000 0.000 0.269 117 S C -1.800 172.863 174.600 0.105 0.000 1.157 117 S CA -0.734 57.466 58.200 0.000 0.000 0.824 117 S CB 1.763 64.901 63.200 -0.104 0.000 1.126 117 S HN 0.593 nan 8.310 nan 0.000 0.464 118 Y N -1.303 119.006 120.300 0.016 0.000 2.597 118 Y HA 0.829 5.379 4.550 0.000 0.000 0.340 118 Y C -0.221 175.738 175.900 0.098 0.000 1.097 118 Y CA -1.008 57.111 58.100 0.033 0.000 1.037 118 Y CB 0.998 39.415 38.460 -0.073 0.000 1.305 118 Y HN 0.810 nan 8.280 nan 0.000 0.463 119 S N 0.619 116.444 115.700 0.208 0.000 2.601 119 S HA 0.539 5.009 4.470 0.000 0.000 0.271 119 S C -0.260 174.322 174.600 -0.032 0.000 1.305 119 S CA -0.003 58.177 58.200 -0.033 0.000 1.022 119 S CB 0.664 63.845 63.200 -0.032 0.000 0.940 119 S HN 1.354 nan 8.310 nan 0.000 0.525 120 V N 1.290 121.177 119.914 -0.045 0.000 2.656 120 V HA 0.751 4.871 4.120 0.000 0.000 0.312 120 V C 0.559 176.936 176.094 0.472 0.000 1.181 120 V CA 0.046 62.411 62.300 0.109 0.000 1.250 120 V CB -0.723 31.146 31.823 0.077 0.000 1.468 120 V HN 1.459 nan 8.190 nan 0.000 0.651 121 G N 1.357 110.433 108.800 0.460 0.000 2.728 121 G HA2 0.169 4.129 3.960 0.000 0.000 0.294 121 G HA3 0.169 4.129 3.960 0.000 0.000 0.294 121 G C -0.743 174.444 174.900 0.479 0.000 1.342 121 G CA 0.232 45.620 45.100 0.482 0.000 0.866 121 G HN 1.899 nan 8.290 nan 0.000 0.534 122 Q N -1.189 118.916 119.800 0.509 0.000 2.848 122 Q HA 0.608 4.948 4.340 0.000 0.000 0.288 122 Q C -1.160 175.078 176.000 0.396 0.000 0.907 122 Q CA -0.205 55.861 55.803 0.438 0.000 0.792 122 Q CB 1.317 30.155 28.738 0.167 0.000 1.534 122 Q HN 1.256 nan 8.270 nan 0.000 0.419 123 D N -0.741 119.826 120.400 0.277 0.000 2.614 123 D HA 0.495 5.135 4.640 0.000 0.000 0.264 123 D C 0.869 177.221 176.300 0.087 0.000 1.092 123 D CA -0.270 53.859 54.000 0.215 0.000 1.071 123 D CB 0.840 41.818 40.800 0.296 0.000 1.443 123 D HN 0.616 nan 8.370 nan 0.000 0.528 124 G N -0.651 108.194 108.800 0.074 0.000 2.517 124 G HA2 -0.280 3.680 3.960 0.000 0.000 0.222 124 G HA3 -0.280 3.680 3.960 0.000 0.000 0.222 124 G C 0.974 175.877 174.900 0.004 0.000 1.109 124 G CA 1.172 46.295 45.100 0.039 0.000 0.746 124 G HN 0.633 nan 8.290 nan 0.000 0.576 125 R N -0.504 119.984 120.500 -0.020 0.000 2.629 125 R HA 0.373 4.713 4.340 0.000 0.000 0.386 125 R C -0.038 176.182 176.300 -0.133 0.000 1.071 125 R CA -0.336 55.731 56.100 -0.056 0.000 1.104 125 R CB -0.085 30.194 30.300 -0.034 0.000 1.370 125 R HN 0.517 nan 8.270 nan 0.000 0.574 126 Q N 0.035 119.711 119.800 -0.207 0.000 2.791 126 Q HA 0.361 4.701 4.340 0.000 0.000 0.280 126 Q C -1.878 173.847 176.000 -0.459 0.000 0.928 126 Q CA -1.237 54.339 55.803 -0.378 0.000 0.819 126 Q CB 1.106 29.498 28.738 -0.576 0.000 1.552 126 Q HN 0.037 nan 8.270 nan 0.000 0.410 127 K N 0.808 120.940 120.400 -0.446 0.000 2.397 127 K HA 0.523 4.844 4.320 0.000 0.000 0.253 127 K C -1.322 175.089 176.600 -0.316 0.000 0.932 127 K CA -0.606 55.515 56.287 -0.277 0.000 0.795 127 K CB 1.867 34.330 32.500 -0.061 0.000 1.159 127 K HN 0.421 nan 8.250 nan 0.000 0.424 128 W N 1.549 122.764 121.300 -0.142 0.000 2.570 128 W HA 0.338 4.998 4.660 0.000 0.000 0.337 128 W C -0.080 176.168 176.519 -0.451 0.000 1.067 128 W CA -0.413 56.804 57.345 -0.214 0.000 1.229 128 W CB 1.629 30.950 29.460 -0.233 0.000 1.355 128 W HN 0.621 nan 8.180 nan 0.000 0.555 129 H N -0.036 119.037 119.070 0.005 0.000 2.954 129 H HA 0.189 4.745 4.556 0.000 0.000 0.361 129 H C -0.651 174.484 175.328 -0.322 0.000 1.122 129 H CA -0.674 55.272 56.048 -0.171 0.000 1.217 129 H CB 2.200 31.877 29.762 -0.142 0.000 1.776 129 H HN 0.199 nan 8.280 nan 0.000 0.533 130 E N 1.933 121.820 120.200 -0.522 0.000 2.231 130 E HA 0.452 4.802 4.350 0.000 0.000 0.277 130 E C -0.714 175.569 176.600 -0.529 0.000 0.999 130 E CA -0.892 55.161 56.400 -0.578 0.000 0.827 130 E CB 2.561 31.804 29.700 -0.762 0.000 1.101 130 E HN 0.135 nan 8.360 nan 0.000 0.393 131 V N 3.939 123.691 119.914 -0.270 0.000 2.444 131 V HA 0.225 4.345 4.120 0.000 0.000 0.294 131 V C -0.275 175.758 176.094 -0.102 0.000 1.022 131 V CA -0.816 61.387 62.300 -0.162 0.000 0.850 131 V CB 1.126 32.886 31.823 -0.106 0.000 0.992 131 V HN 0.554 nan 8.190 nan 0.000 0.426 132 I N 6.246 126.800 120.570 -0.026 0.000 2.452 132 I HA 0.257 4.427 4.170 0.000 0.000 0.287 132 I C -0.033 176.064 176.117 -0.032 0.000 1.079 132 I CA 0.807 62.121 61.300 0.024 0.000 1.387 132 I CB 0.396 38.463 38.000 0.112 0.000 1.404 132 I HN 0.418 nan 8.210 nan 0.000 0.522 133 L N 7.053 128.222 121.223 -0.090 0.000 2.333 133 L HA 0.641 4.981 4.340 0.000 0.000 0.269 133 L C -0.708 176.087 176.870 -0.124 0.000 1.010 133 L CA -0.578 54.182 54.840 -0.134 0.000 0.818 133 L CB 1.779 43.679 42.059 -0.265 0.000 1.306 133 L HN 0.279 nan 8.230 nan 0.000 0.430 134 I N 0.886 121.384 120.570 -0.120 0.000 2.569 134 I HA 0.218 4.388 4.170 0.000 0.000 0.290 134 I C -0.955 175.103 176.117 -0.098 0.000 1.088 134 I CA -0.539 60.685 61.300 -0.126 0.000 1.047 134 I CB 1.832 39.726 38.000 -0.177 0.000 1.237 134 I HN 0.512 nan 8.210 nan 0.000 0.421 135 D N 8.809 129.168 120.400 -0.068 0.000 2.352 135 D HA 0.210 4.850 4.640 0.000 0.000 0.245 135 D C -1.583 174.699 176.300 -0.030 0.000 1.224 135 D CA -1.811 52.178 54.000 -0.019 0.000 0.879 135 D CB 1.430 42.253 40.800 0.038 0.000 1.057 135 D HN 0.246 nan 8.370 nan 0.000 0.491 136 P HA 0.024 nan 4.420 nan 0.000 0.245 136 P C 0.150 177.435 177.300 -0.024 0.000 1.212 136 P CA 0.228 63.292 63.100 -0.060 0.000 0.774 136 P CB 0.513 32.173 31.700 -0.067 0.000 0.999 137 N N -1.333 117.367 118.700 -0.000 0.000 2.220 137 N HA -0.007 4.733 4.740 0.000 0.000 0.195 137 N C 0.285 175.800 175.510 0.007 0.000 1.123 137 N CA -0.018 53.030 53.050 -0.003 0.000 0.874 137 N CB -0.068 38.410 38.487 -0.016 0.000 0.995 137 N HN 0.244 nan 8.380 nan 0.000 0.498 138 H N 3.698 122.743 119.070 -0.043 0.000 2.742 138 H HA 0.138 4.694 4.556 0.000 0.000 0.302 138 H C -1.463 173.839 175.328 -0.043 0.000 1.069 138 H CA -1.614 54.410 56.048 -0.040 0.000 1.446 138 H CB 1.497 31.231 29.762 -0.047 0.000 1.462 138 H HN 0.000 nan 8.280 nan 0.000 0.499 139 P HA -0.138 nan 4.420 nan 0.000 0.226 139 P C 1.029 178.407 177.300 0.131 0.000 1.146 139 P CA 1.105 64.290 63.100 0.142 0.000 0.773 139 P CB 0.184 31.938 31.700 0.090 0.000 0.772 140 A N 0.439 123.375 122.820 0.194 0.000 1.858 140 A HA -0.157 4.163 4.320 0.000 0.000 0.216 140 A C 2.292 179.814 177.584 -0.102 0.000 1.190 140 A CA 1.518 53.488 52.037 -0.113 0.000 0.617 140 A CB -1.450 17.198 19.000 -0.586 0.000 0.827 140 A HN 0.155 nan 8.150 nan 0.000 0.443 141 I N -0.690 119.822 120.570 -0.096 0.000 2.500 141 I HA -0.208 3.962 4.170 0.000 0.000 0.252 141 I C 2.664 178.744 176.117 -0.062 0.000 1.142 141 I CA 0.824 62.066 61.300 -0.096 0.000 1.451 141 I CB -0.255 37.677 38.000 -0.112 0.000 1.093 141 I HN 0.405 nan 8.210 nan 0.000 0.430 142 Q N 0.564 120.353 119.800 -0.018 0.000 2.181 142 Q HA -0.154 4.186 4.340 0.000 0.000 0.205 142 Q C 0.802 176.795 176.000 -0.011 0.000 0.980 142 Q CA 1.033 56.828 55.803 -0.013 0.000 0.862 142 Q CB -0.139 28.605 28.738 0.010 0.000 0.905 142 Q HN 0.498 nan 8.270 nan 0.000 0.429 143 N N 1.185 119.880 118.700 -0.009 0.000 2.376 143 N HA 0.025 4.765 4.740 0.000 0.000 0.249 143 N C -0.949 174.550 175.510 -0.017 0.000 1.140 143 N CA 0.190 53.235 53.050 -0.007 0.000 0.870 143 N CB 0.465 38.951 38.487 -0.001 0.000 1.124 143 N HN 0.149 nan 8.380 nan 0.000 0.505 144 D N 0.746 121.130 120.400 -0.028 0.000 2.381 144 D HA 0.117 4.757 4.640 0.000 0.000 0.235 144 D C 0.329 176.629 176.300 0.001 0.000 1.068 144 D CA -0.347 53.636 54.000 -0.028 0.000 0.832 144 D CB 1.391 42.155 40.800 -0.059 0.000 1.101 144 D HN -0.050 nan 8.370 nan 0.000 0.515 145 D N 2.098 122.507 120.400 0.016 0.000 2.265 145 D HA -0.133 4.507 4.640 0.000 0.000 0.208 145 D C 0.570 176.917 176.300 0.078 0.000 0.977 145 D CA 1.005 55.029 54.000 0.041 0.000 0.871 145 D CB 0.490 41.309 40.800 0.031 0.000 0.925 145 D HN 0.535 nan 8.370 nan 0.000 0.485 146 D N -0.602 119.842 120.400 0.073 0.000 2.367 146 D HA 0.106 4.746 4.640 0.000 0.000 0.207 146 D C 1.741 178.166 176.300 0.209 0.000 1.034 146 D CA 0.123 54.202 54.000 0.131 0.000 0.861 146 D CB 0.961 41.811 40.800 0.083 0.000 0.943 146 D HN 0.261 nan 8.370 nan 0.000 0.515 147 L N 0.260 121.518 121.223 0.058 0.000 3.174 147 L HA 0.041 4.381 4.340 0.000 0.000 0.283 147 L C 2.009 178.652 176.870 -0.378 0.000 1.187 147 L CA 0.116 54.846 54.840 -0.184 0.000 1.018 147 L CB 0.360 42.300 42.059 -0.199 0.000 1.433 147 L HN -0.145 nan 8.230 nan 0.000 0.593 148 S N 0.873 116.501 115.700 -0.120 0.000 2.440 148 S HA -0.208 4.262 4.470 0.000 0.000 0.240 148 S C 1.788 176.340 174.600 -0.081 0.000 1.014 148 S CA 1.048 59.191 58.200 -0.096 0.000 0.980 148 S CB -0.677 62.522 63.200 -0.001 0.000 0.775 148 S HN 0.691 nan 8.310 nan 0.000 0.499 149 W N 1.245 122.545 121.300 -0.001 0.000 2.374 149 W HA 0.048 4.708 4.660 0.000 0.000 0.288 149 W C 1.716 178.237 176.519 0.004 0.000 1.218 149 W CA 0.332 57.678 57.345 0.002 0.000 1.245 149 W CB -0.893 28.567 29.460 0.000 0.000 1.126 149 W HN 0.357 nan 8.180 nan 0.000 0.545 150 I N 1.284 121.299 120.570 -0.924 0.000 3.334 150 I HA -0.170 4.000 4.170 0.000 0.000 0.282 150 I C 1.367 177.286 176.117 -0.329 0.000 1.313 150 I CA 0.681 61.448 61.300 -0.887 0.000 1.396 150 I CB -0.098 37.091 38.000 -1.351 0.000 1.054 150 I HN -0.029 nan 8.210 nan 0.000 0.495 151 C N 0.845 120.028 119.300 -0.195 0.000 2.518 151 C HA 0.353 4.813 4.460 0.000 0.000 0.283 151 C C 1.664 176.641 174.990 -0.022 0.000 1.351 151 C CA -0.189 58.773 59.018 -0.093 0.000 1.745 151 C CB -1.198 26.498 27.740 -0.073 0.000 2.107 151 C HN 0.547 nan 8.230 nan 0.000 0.502 152 A N 2.086 124.918 122.820 0.020 0.000 2.598 152 A HA -0.028 4.292 4.320 0.000 0.000 0.239 152 A C 1.038 178.650 177.584 0.047 0.000 1.032 152 A CA 0.627 52.695 52.037 0.051 0.000 0.760 152 A CB 0.068 19.126 19.000 0.096 0.000 0.946 152 A HN 0.565 nan 8.150 nan 0.000 0.512 153 D N 1.739 122.162 120.400 0.037 0.000 2.192 153 D HA -0.230 4.410 4.640 0.000 0.000 0.189 153 D C 1.247 177.574 176.300 0.045 0.000 1.007 153 D CA 2.240 56.260 54.000 0.034 0.000 0.859 153 D CB -0.293 40.524 40.800 0.028 0.000 0.936 153 D HN 0.898 nan 8.370 nan 0.000 0.447 154 D N -0.091 120.341 120.400 0.054 0.000 2.368 154 D HA -0.112 4.528 4.640 0.000 0.000 0.250 154 D C 1.044 177.393 176.300 0.082 0.000 1.142 154 D CA 0.403 54.440 54.000 0.061 0.000 0.925 154 D CB -0.178 40.656 40.800 0.056 0.000 0.896 154 D HN 0.126 nan 8.370 nan 0.000 0.525 155 Q N -0.356 119.496 119.800 0.087 0.000 2.217 155 Q HA 0.308 4.648 4.340 0.000 0.000 0.217 155 Q C 0.176 176.227 176.000 0.084 0.000 0.844 155 Q CA -0.093 55.775 55.803 0.107 0.000 0.957 155 Q CB 0.998 29.811 28.738 0.125 0.000 1.127 155 Q HN 0.418 nan 8.270 nan 0.000 0.503 156 A N 2.000 124.863 122.820 0.071 0.000 2.524 156 A HA 0.076 4.396 4.320 0.000 0.000 0.250 156 A C 0.175 177.827 177.584 0.113 0.000 1.078 156 A CA 0.172 52.254 52.037 0.075 0.000 0.761 156 A CB -0.014 19.019 19.000 0.055 0.000 1.012 156 A HN 0.407 nan 8.150 nan 0.000 0.500 157 D N 1.076 121.573 120.400 0.162 0.000 2.837 157 D HA -0.222 4.418 4.640 0.000 0.000 0.230 157 D C 1.295 177.735 176.300 0.234 0.000 1.152 157 D CA 1.251 55.436 54.000 0.309 0.000 0.736 157 D CB -0.820 40.179 40.800 0.333 0.000 1.084 157 D HN 0.953 nan 8.370 nan 0.000 0.429 158 R N -0.269 120.310 120.500 0.131 0.000 2.170 158 R HA -0.129 4.211 4.340 0.000 0.000 0.242 158 R C 2.098 178.423 176.300 0.043 0.000 1.145 158 R CA 1.507 57.665 56.100 0.096 0.000 0.984 158 R CB -0.582 29.785 30.300 0.110 0.000 0.869 158 R HN 0.322 nan 8.270 nan 0.000 0.455 159 V N 0.939 120.824 119.914 -0.048 0.000 2.379 159 V HA -0.164 3.956 4.120 0.000 0.000 0.245 159 V C 1.789 177.758 176.094 -0.209 0.000 1.044 159 V CA 1.421 63.603 62.300 -0.197 0.000 1.036 159 V CB -0.424 31.156 31.823 -0.404 0.000 0.664 159 V HN 0.288 nan 8.190 nan 0.000 0.453 160 F N 0.612 120.572 119.950 0.016 0.000 2.365 160 F HA 0.030 4.557 4.527 0.000 0.000 0.300 160 F C 2.466 178.272 175.800 0.010 0.000 1.090 160 F CA 1.277 59.282 58.000 0.009 0.000 1.408 160 F CB -0.203 38.802 39.000 0.009 0.000 1.060 160 F HN 0.082 nan 8.300 nan 0.000 0.534 161 R N 0.012 120.614 120.500 0.170 0.000 2.334 161 R HA 0.223 4.563 4.340 0.000 0.000 0.216 161 R C 1.218 177.554 176.300 0.060 0.000 0.905 161 R CA 0.513 56.676 56.100 0.106 0.000 1.064 161 R CB 0.045 30.403 30.300 0.097 0.000 1.046 161 R HN 0.264 nan 8.270 nan 0.000 0.508 162 G N 1.512 110.333 108.800 0.036 0.000 2.221 162 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 162 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 162 G C 0.463 175.370 174.900 0.012 0.000 1.041 162 G CA -0.069 45.037 45.100 0.010 0.000 0.807 162 G HN 0.316 nan 8.290 nan 0.000 0.502 163 L N 0.030 121.267 121.223 0.023 0.000 2.592 163 L HA 0.125 4.465 4.340 0.000 0.000 0.227 163 L C 1.602 178.490 176.870 0.030 0.000 1.127 163 L CA 0.365 55.224 54.840 0.032 0.000 0.884 163 L CB -0.152 41.942 42.059 0.059 0.000 1.065 163 L HN 0.257 nan 8.230 nan 0.000 0.457 164 T N -0.084 114.479 114.554 0.015 0.000 2.900 164 T HA 0.111 4.461 4.350 0.000 0.000 0.307 164 T C 1.435 176.139 174.700 0.006 0.000 1.065 164 T CA 0.406 62.515 62.100 0.016 0.000 1.105 164 T CB 1.733 70.591 68.868 -0.017 0.000 0.979 164 T HN 0.363 nan 8.240 nan 0.000 0.544 165 G N 1.031 109.838 108.800 0.012 0.000 2.442 165 G HA2 -0.116 3.844 3.960 0.000 0.000 0.219 165 G HA3 -0.116 3.844 3.960 0.000 0.000 0.219 165 G C 1.600 176.497 174.900 -0.004 0.000 1.141 165 G CA 0.703 45.803 45.100 0.001 0.000 0.763 165 G HN 0.803 nan 8.290 nan 0.000 0.554 166 A N 0.333 123.149 122.820 -0.007 0.000 2.167 166 A HA 0.354 4.674 4.320 0.000 0.000 0.214 166 A C 2.454 180.021 177.584 -0.028 0.000 1.151 166 A CA 1.630 53.656 52.037 -0.018 0.000 0.735 166 A CB -0.364 18.615 19.000 -0.034 0.000 0.802 166 A HN 0.448 nan 8.150 nan 0.000 0.467 167 G N -0.598 108.187 108.800 -0.025 0.000 2.441 167 G HA2 -0.060 3.900 3.960 0.000 0.000 0.212 167 G HA3 -0.060 3.900 3.960 0.000 0.000 0.212 167 G C 1.614 176.506 174.900 -0.013 0.000 1.164 167 G CA 0.209 45.294 45.100 -0.024 0.000 0.811 167 G HN 0.488 nan 8.290 nan 0.000 0.535 168 R N -0.193 120.302 120.500 -0.009 0.000 2.280 168 R HA 0.150 4.490 4.340 0.000 0.000 0.207 168 R C 2.453 178.749 176.300 -0.007 0.000 1.043 168 R CA 0.335 56.431 56.100 -0.008 0.000 1.006 168 R CB -0.034 30.259 30.300 -0.011 0.000 0.885 168 R HN 0.224 nan 8.270 nan 0.000 0.467 169 R N 0.457 120.952 120.500 -0.008 0.000 2.057 169 R HA -0.040 4.300 4.340 0.000 0.000 0.224 169 R C 1.989 178.287 176.300 -0.004 0.000 1.136 169 R CA 1.122 57.220 56.100 -0.004 0.000 0.968 169 R CB -0.116 30.183 30.300 -0.002 0.000 0.863 169 R HN 0.047 nan 8.270 nan 0.000 0.433 170 N N 1.047 119.742 118.700 -0.008 0.000 2.289 170 N HA -0.140 4.600 4.740 0.000 0.000 0.184 170 N C 1.125 176.633 175.510 -0.004 0.000 1.016 170 N CA 1.248 54.294 53.050 -0.007 0.000 0.872 170 N CB 0.040 38.518 38.487 -0.015 0.000 0.973 170 N HN 0.141 nan 8.380 nan 0.000 0.433 171 R N -0.557 119.941 120.500 -0.004 0.000 2.323 171 R HA 0.099 4.439 4.340 0.000 0.000 0.198 171 R C 0.552 176.852 176.300 -0.000 0.000 0.988 171 R CA 0.585 56.684 56.100 -0.001 0.000 1.041 171 R CB -0.256 30.044 30.300 -0.000 0.000 0.926 171 R HN 0.278 nan 8.270 nan 0.000 0.476 172 G N 1.498 110.298 108.800 -0.001 0.000 2.298 172 G HA2 -0.228 3.732 3.960 0.000 0.000 0.287 172 G HA3 -0.228 3.732 3.960 0.000 0.000 0.287 172 G C 0.176 175.075 174.900 -0.001 0.000 1.075 172 G CA -0.237 44.863 45.100 0.000 0.000 0.960 172 G HN 0.309 nan 8.290 nan 0.000 0.502 173 L N 0.040 121.261 121.223 -0.003 0.000 3.017 173 L HA 0.192 4.532 4.340 0.000 0.000 0.255 173 L C 1.943 178.809 176.870 -0.006 0.000 1.247 173 L CA 0.314 55.151 54.840 -0.005 0.000 1.038 173 L CB 0.234 42.289 42.059 -0.007 0.000 1.380 173 L HN 0.320 nan 8.230 nan 0.000 0.548 174 S N 0.196 115.893 115.700 -0.004 0.000 2.336 174 S HA 0.016 4.486 4.470 0.000 0.000 0.216 174 S C 1.322 175.920 174.600 -0.004 0.000 1.032 174 S CA 0.635 58.833 58.200 -0.004 0.000 0.973 174 S CB -0.097 63.103 63.200 -0.001 0.000 0.888 174 S HN 0.524 nan 8.310 nan 0.000 0.455 175 G N 1.510 110.308 108.800 -0.002 0.000 2.334 175 G HA2 0.180 4.140 3.960 0.000 0.000 0.261 175 G HA3 0.180 4.140 3.960 0.000 0.000 0.261 175 G C 0.291 175.188 174.900 -0.004 0.000 1.257 175 G CA -0.326 44.773 45.100 -0.002 0.000 0.935 175 G HN 0.359 nan 8.290 nan 0.000 0.480 176 K N 2.114 122.511 120.400 -0.005 0.000 2.418 176 K HA 0.085 4.405 4.320 0.000 0.000 0.195 176 K C 1.684 178.281 176.600 -0.005 0.000 1.035 176 K CA 0.570 56.854 56.287 -0.006 0.000 1.003 176 K CB 0.630 33.125 32.500 -0.008 0.000 0.793 176 K HN 0.531 nan 8.250 nan 0.000 0.494 177 G N 1.103 109.901 108.800 -0.003 0.000 3.414 177 G HA2 0.086 4.046 3.960 0.000 0.000 0.189 177 G HA3 0.086 4.046 3.960 0.000 0.000 0.189 177 G C -0.871 174.028 174.900 -0.002 0.000 1.329 177 G CA -0.495 44.604 45.100 -0.002 0.000 0.851 177 G HN -0.063 nan 8.290 nan 0.000 0.671 178 K N 0.583 120.982 120.400 -0.001 0.000 2.561 178 K HA 0.242 4.562 4.320 0.000 0.000 0.280 178 K C 1.251 177.851 176.600 0.000 0.000 0.975 178 K CA 1.382 57.669 56.287 -0.000 0.000 1.024 178 K CB 0.066 32.566 32.500 0.000 0.000 0.883 178 K HN 1.183 nan 8.250 nan 0.000 0.496 179 G N 1.580 110.380 108.800 0.001 0.000 2.299 179 G HA2 -0.306 3.654 3.960 0.000 0.000 0.237 179 G HA3 -0.306 3.654 3.960 0.000 0.000 0.237 179 G C 0.205 175.105 174.900 0.001 0.000 1.027 179 G CA 0.519 45.620 45.100 0.001 0.000 0.619 179 G HN 0.801 nan 8.290 nan 0.000 0.513 180 S N 0.367 116.067 115.700 -0.000 0.000 2.560 180 S HA 0.617 5.087 4.470 0.000 0.000 0.227 180 S C 0.739 175.339 174.600 -0.001 0.000 1.280 180 S CA 0.492 58.691 58.200 -0.001 0.000 1.260 180 S CB 1.040 64.239 63.200 -0.002 0.000 1.002 180 S HN 0.395 nan 8.310 nan 0.000 0.509 181 E N 1.582 121.782 120.200 -0.000 0.000 2.216 181 E HA 0.127 4.477 4.350 0.000 0.000 0.192 181 E C 1.492 178.092 176.600 -0.000 0.000 0.973 181 E CA 0.480 56.880 56.400 -0.000 0.000 0.851 181 E CB 0.128 29.828 29.700 -0.000 0.000 0.804 181 E HN 0.358 nan 8.360 nan 0.000 0.477 182 K N 0.108 120.508 120.400 0.000 0.000 2.374 182 K HA 0.148 4.468 4.320 0.000 0.000 0.196 182 K C 1.513 178.114 176.600 0.001 0.000 1.023 182 K CA 0.900 57.187 56.287 0.001 0.000 1.103 182 K CB 0.779 33.280 32.500 0.001 0.000 0.848 182 K HN 0.248 nan 8.250 nan 0.000 0.528 183 T N -1.869 112.685 114.554 0.001 0.000 3.044 183 T HA 0.084 4.434 4.350 0.000 0.000 0.237 183 T C 1.192 175.892 174.700 -0.000 0.000 1.001 183 T CA -0.172 61.929 62.100 0.001 0.000 1.160 183 T CB 0.200 69.069 68.868 0.000 0.000 0.889 183 T HN 0.001 nan 8.240 nan 0.000 0.442 184 R N 2.639 123.138 120.500 -0.001 0.000 2.490 184 R HA 0.307 4.647 4.340 0.000 0.000 0.278 184 R C -1.580 174.719 176.300 -0.001 0.000 1.069 184 R CA -1.664 54.434 56.100 -0.002 0.000 1.080 184 R CB 0.969 31.267 30.300 -0.004 0.000 1.030 184 R HN 0.188 nan 8.270 nan 0.000 0.491 185 P HA 0.004 nan 4.420 nan 0.000 0.226 185 P C -0.161 177.139 177.300 0.001 0.000 1.161 185 P CA 0.530 63.630 63.100 -0.001 0.000 0.804 185 P CB 0.510 32.210 31.700 -0.001 0.000 0.829 186 S N -1.091 114.611 115.700 0.002 0.000 2.538 186 S HA 0.362 4.832 4.470 0.000 0.000 0.288 186 S C 0.808 175.410 174.600 0.004 0.000 1.108 186 S CA -0.778 57.424 58.200 0.004 0.000 0.971 186 S CB 0.976 64.179 63.200 0.006 0.000 1.041 186 S HN -0.140 nan 8.310 nan 0.000 0.483 187 L N 3.555 124.781 121.223 0.005 0.000 2.046 187 L HA -0.036 4.304 4.340 0.000 0.000 0.208 187 L C 2.842 179.716 176.870 0.005 0.000 1.077 187 L CA 1.282 56.125 54.840 0.005 0.000 0.747 187 L CB -0.307 41.756 42.059 0.006 0.000 0.896 187 L HN 0.791 nan 8.230 nan 0.000 0.432 188 R N 0.023 120.526 120.500 0.007 0.000 2.070 188 R HA -0.193 4.147 4.340 0.000 0.000 0.233 188 R C 2.468 178.771 176.300 0.005 0.000 1.137 188 R CA 1.918 58.022 56.100 0.006 0.000 0.945 188 R CB -0.268 30.037 30.300 0.008 0.000 0.845 188 R HN 0.436 nan 8.270 nan 0.000 0.430 189 S N 0.127 115.829 115.700 0.005 0.000 2.528 189 S HA -0.054 4.416 4.470 0.000 0.000 0.244 189 S C 0.700 175.302 174.600 0.003 0.000 0.982 189 S CA 0.938 59.141 58.200 0.004 0.000 0.953 189 S CB -0.117 63.085 63.200 0.004 0.000 0.754 189 S HN 0.332 nan 8.310 nan 0.000 0.529 190 N N 0.882 119.583 118.700 0.003 0.000 2.389 190 N HA 0.300 5.040 4.740 0.000 0.000 0.260 190 N C 1.187 176.698 175.510 0.002 0.000 1.191 190 N CA 0.509 53.560 53.050 0.002 0.000 0.885 190 N CB 0.436 38.924 38.487 0.002 0.000 1.162 190 N HN 0.556 nan 8.380 nan 0.000 0.512 191 G N 0.683 109.484 108.800 0.002 0.000 2.353 191 G HA2 -0.336 3.624 3.960 0.000 0.000 0.258 191 G HA3 -0.336 3.624 3.960 0.000 0.000 0.258 191 G C 0.785 175.686 174.900 0.002 0.000 1.013 191 G CA 0.527 45.628 45.100 0.002 0.000 0.622 191 G HN 0.946 nan 8.290 nan 0.000 0.535 192 G N -0.900 107.902 108.800 0.002 0.000 2.145 192 G HA2 -0.109 3.851 3.960 0.000 0.000 0.176 192 G HA3 -0.109 3.851 3.960 0.000 0.000 0.176 192 G C 0.391 175.292 174.900 0.002 0.000 1.013 192 G CA 1.082 46.184 45.100 0.003 0.000 0.689 192 G HN 1.062 nan 8.290 nan 0.000 0.506 193 K N 0.313 120.714 120.400 0.002 0.000 2.397 193 K HA 0.376 4.696 4.320 0.000 0.000 0.202 193 K C 1.595 178.196 176.600 0.002 0.000 1.022 193 K CA 0.164 56.452 56.287 0.002 0.000 1.141 193 K CB 0.930 33.431 32.500 0.001 0.000 0.857 193 K HN 0.395 nan 8.250 nan 0.000 0.514 194 G N 0.000 108.801 108.800 0.002 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 45.101 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925