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 3ccs_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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.051 52.037 0.023 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 R N 0.848 121.374 120.500 0.043 0.000 2.570 2 R HA 0.355 4.695 4.340 0.000 0.000 0.277 2 R C 0.644 177.000 176.300 0.094 0.000 1.039 2 R CA 0.750 56.870 56.100 0.034 0.000 1.065 2 R CB 0.390 30.682 30.300 -0.013 0.000 0.964 2 R HN 0.866 nan 8.270 nan 0.000 0.428 3 S N 1.547 117.281 115.700 0.056 0.000 2.617 3 S HA 0.237 4.707 4.470 0.000 0.000 0.269 3 S C 1.228 175.902 174.600 0.122 0.000 1.292 3 S CA -0.374 57.837 58.200 0.018 0.000 1.010 3 S CB 1.783 64.969 63.200 -0.024 0.000 0.944 3 S HN 0.678 nan 8.310 nan 0.000 0.536 4 A N 0.805 123.599 122.820 -0.044 0.000 1.972 4 A HA 0.015 4.335 4.320 0.000 0.000 0.219 4 A C 1.754 179.464 177.584 0.210 0.000 1.169 4 A CA 1.078 53.151 52.037 0.059 0.000 0.635 4 A CB -1.262 17.655 19.000 -0.137 0.000 0.810 4 A HN 0.929 nan 8.150 nan 0.000 0.446 5 Y N 0.848 121.237 120.300 0.149 0.000 2.145 5 Y HA -0.253 4.297 4.550 0.000 0.000 0.286 5 Y C 3.127 179.081 175.900 0.090 0.000 1.145 5 Y CA 1.107 59.266 58.100 0.098 0.000 1.148 5 Y CB -0.331 38.160 38.460 0.053 0.000 0.981 5 Y HN 0.516 nan 8.280 nan 0.000 0.507 6 S N -0.155 115.666 115.700 0.202 0.000 2.440 6 S HA -0.284 4.186 4.470 0.000 0.000 0.240 6 S C 1.497 176.056 174.600 -0.069 0.000 1.014 6 S CA 1.439 59.648 58.200 0.015 0.000 0.980 6 S CB -1.038 62.093 63.200 -0.115 0.000 0.775 6 S HN 0.504 nan 8.310 nan 0.000 0.499 7 Y N 1.445 121.797 120.300 0.086 0.000 2.286 7 Y HA 0.221 4.771 4.550 0.000 0.000 0.293 7 Y C 2.298 178.261 175.900 0.105 0.000 1.124 7 Y CA 0.852 58.996 58.100 0.075 0.000 1.178 7 Y CB -0.338 38.154 38.460 0.053 0.000 1.010 7 Y HN 0.266 nan 8.280 nan 0.000 0.536 8 I N -0.380 120.357 120.570 0.278 0.000 2.252 8 I HA -0.273 3.897 4.170 0.000 0.000 0.245 8 I C 2.597 178.875 176.117 0.269 0.000 1.102 8 I CA 1.307 62.766 61.300 0.265 0.000 1.385 8 I CB -0.406 37.723 38.000 0.215 0.000 1.064 8 I HN 0.082 nan 8.210 nan 0.000 0.414 9 R N 1.145 121.746 120.500 0.169 0.000 2.083 9 R HA -0.234 4.106 4.340 0.000 0.000 0.237 9 R C 2.138 178.519 176.300 0.135 0.000 1.137 9 R CA 2.016 58.194 56.100 0.130 0.000 0.951 9 R CB -0.350 29.985 30.300 0.058 0.000 0.851 9 R HN 0.338 nan 8.270 nan 0.000 0.434 10 D N -0.445 119.999 120.400 0.074 0.000 2.178 10 D HA -0.144 4.496 4.640 0.000 0.000 0.201 10 D C 1.503 177.836 176.300 0.055 0.000 0.980 10 D CA 1.253 55.274 54.000 0.035 0.000 0.842 10 D CB 0.170 40.948 40.800 -0.038 0.000 0.948 10 D HN 0.447 nan 8.370 nan 0.000 0.472 11 A N -0.084 122.789 122.820 0.088 0.000 1.897 11 A HA -0.136 4.184 4.320 0.000 0.000 0.215 11 A C 1.760 179.288 177.584 -0.092 0.000 1.181 11 A CA 0.595 52.632 52.037 0.000 0.000 0.620 11 A CB -1.153 17.850 19.000 0.006 0.000 0.821 11 A HN 0.301 nan 8.150 nan 0.000 0.443 12 W N 0.644 121.958 121.300 0.023 0.000 2.961 12 W HA 0.080 4.740 4.660 0.000 0.000 0.240 12 W C 1.785 178.318 176.519 0.025 0.000 1.305 12 W CA 0.913 58.274 57.345 0.027 0.000 1.465 12 W CB 0.095 29.568 29.460 0.020 0.000 1.135 12 W HN 0.292 nan 8.180 nan 0.000 0.688 13 K N -0.037 120.441 120.400 0.130 0.000 2.365 13 K HA -0.028 4.292 4.320 0.000 0.000 0.199 13 K C 0.172 176.796 176.600 0.039 0.000 1.045 13 K CA 0.718 57.057 56.287 0.086 0.000 0.962 13 K CB -0.044 32.489 32.500 0.055 0.000 0.759 13 K HN 0.005 nan 8.250 nan 0.000 0.469 14 N N 0.606 119.295 118.700 -0.018 0.000 2.722 14 N HA 0.080 4.820 4.740 0.000 0.000 0.242 14 N C -2.492 172.934 175.510 -0.140 0.000 1.398 14 N CA -0.799 52.221 53.050 -0.051 0.000 0.755 14 N CB 1.545 40.006 38.487 -0.043 0.000 1.268 14 N HN -0.044 nan 8.380 nan 0.000 0.522 15 P HA 0.021 nan 4.420 nan 0.000 0.239 15 P C 0.945 178.113 177.300 -0.220 0.000 1.184 15 P CA 0.614 63.502 63.100 -0.353 0.000 0.760 15 P CB 0.183 31.675 31.700 -0.347 0.000 0.884 16 G N -1.202 107.524 108.800 -0.124 0.000 3.192 16 G HA2 0.065 4.025 3.960 0.000 0.000 0.239 16 G HA3 0.065 4.025 3.960 0.000 0.000 0.239 16 G C -0.040 174.811 174.900 -0.081 0.000 1.084 16 G CA -0.054 44.998 45.100 -0.080 0.000 0.784 16 G HN 0.148 nan 8.290 nan 0.000 0.540 17 D N 0.090 120.431 120.400 -0.097 0.000 2.252 17 D HA 0.518 5.158 4.640 0.000 0.000 0.245 17 D C 0.961 177.205 176.300 -0.094 0.000 1.009 17 D CA 0.688 54.639 54.000 -0.082 0.000 0.870 17 D CB 1.947 42.710 40.800 -0.062 0.000 1.251 17 D HN 0.286 nan 8.370 nan 0.000 0.460 18 G N 1.398 110.152 108.800 -0.077 0.000 2.569 18 G HA2 -0.332 3.628 3.960 0.000 0.000 0.259 18 G HA3 -0.332 3.628 3.960 0.000 0.000 0.259 18 G C 0.832 175.683 174.900 -0.083 0.000 1.263 18 G CA 0.223 45.280 45.100 -0.072 0.000 0.928 18 G HN 0.538 nan 8.290 nan 0.000 0.572 19 Q N -0.809 118.948 119.800 -0.071 0.000 2.181 19 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 19 Q C 2.804 178.750 176.000 -0.089 0.000 0.980 19 Q CA 1.607 57.370 55.803 -0.066 0.000 0.862 19 Q CB -0.130 28.583 28.738 -0.041 0.000 0.905 19 Q HN 0.477 nan 8.270 nan 0.000 0.429 20 L N 0.685 121.826 121.223 -0.137 0.000 2.083 20 L HA -0.130 4.210 4.340 0.000 0.000 0.209 20 L C 2.184 178.934 176.870 -0.200 0.000 1.083 20 L CA 1.796 56.502 54.840 -0.224 0.000 0.752 20 L CB -0.722 41.092 42.059 -0.408 0.000 0.899 20 L HN 0.123 nan 8.230 nan 0.000 0.433 21 A N -0.911 121.815 122.820 -0.156 0.000 1.883 21 A HA -0.288 4.032 4.320 0.000 0.000 0.217 21 A C 2.338 179.890 177.584 -0.052 0.000 1.186 21 A CA 1.924 53.897 52.037 -0.107 0.000 0.624 21 A CB -0.737 18.205 19.000 -0.097 0.000 0.822 21 A HN 0.568 nan 8.150 nan 0.000 0.444 22 E N -0.386 119.775 120.200 -0.065 0.000 2.077 22 E HA -0.157 4.193 4.350 0.000 0.000 0.193 22 E C 2.003 178.623 176.600 0.034 0.000 0.989 22 E CA 0.941 57.322 56.400 -0.033 0.000 0.800 22 E CB -0.186 29.474 29.700 -0.067 0.000 0.746 22 E HN 0.614 nan 8.360 nan 0.000 0.452 23 L N 0.641 121.847 121.223 -0.029 0.000 1.970 23 L HA -0.264 4.076 4.340 0.000 0.000 0.212 23 L C 2.828 179.633 176.870 -0.109 0.000 1.071 23 L CA 1.313 56.122 54.840 -0.052 0.000 0.751 23 L CB -0.473 41.551 42.059 -0.059 0.000 0.889 23 L HN 0.255 nan 8.230 nan 0.000 0.432 24 Q N -1.000 118.717 119.800 -0.138 0.000 2.112 24 Q HA -0.302 4.038 4.340 0.000 0.000 0.206 24 Q C 1.835 177.730 176.000 -0.175 0.000 0.987 24 Q CA 2.148 57.820 55.803 -0.218 0.000 0.858 24 Q CB -0.703 27.945 28.738 -0.150 0.000 0.905 24 Q HN 0.622 nan 8.270 nan 0.000 0.420 25 W N 1.761 122.940 121.300 -0.202 0.000 2.350 25 W HA -0.230 4.430 4.660 0.000 0.000 0.289 25 W C 1.963 178.373 176.519 -0.181 0.000 1.215 25 W CA 1.830 59.082 57.345 -0.154 0.000 1.236 25 W CB 0.068 29.463 29.460 -0.108 0.000 1.130 25 W HN 0.231 nan 8.180 nan 0.000 0.541 26 Q N -0.412 119.370 119.800 -0.030 0.000 2.036 26 Q HA -0.094 4.246 4.340 0.000 0.000 0.195 26 Q C 2.251 178.024 176.000 -0.379 0.000 0.971 26 Q CA 1.438 57.132 55.803 -0.181 0.000 0.826 26 Q CB -0.411 28.325 28.738 -0.003 0.000 0.896 26 Q HN 0.223 nan 8.270 nan 0.000 0.449 27 R N 0.965 121.173 120.500 -0.486 0.000 2.091 27 R HA -0.177 4.163 4.340 0.000 0.000 0.238 27 R C 2.255 177.870 176.300 -1.142 0.000 1.136 27 R CA 1.522 57.130 56.100 -0.820 0.000 0.959 27 R CB -0.243 29.396 30.300 -1.102 0.000 0.856 27 R HN 0.315 nan 8.270 nan 0.000 0.437 28 Q N 0.574 119.752 119.800 -1.036 0.000 2.181 28 Q HA -0.236 4.104 4.340 0.000 0.000 0.205 28 Q C 2.108 177.887 176.000 -0.369 0.000 0.980 28 Q CA 1.510 56.852 55.803 -0.769 0.000 0.862 28 Q CB -0.059 28.387 28.738 -0.488 0.000 0.905 28 Q HN 0.515 nan 8.270 nan 0.000 0.429 29 Q N 0.249 119.815 119.800 -0.388 0.000 2.170 29 Q HA -0.181 4.159 4.340 0.000 0.000 0.203 29 Q C 1.590 177.508 176.000 -0.136 0.000 0.976 29 Q CA 1.170 56.816 55.803 -0.261 0.000 0.858 29 Q CB 0.079 28.600 28.738 -0.361 0.000 0.907 29 Q HN 0.455 nan 8.270 nan 0.000 0.433 30 E N -0.607 119.497 120.200 -0.159 0.000 2.122 30 E HA -0.117 4.233 4.350 0.000 0.000 0.190 30 E C 1.590 178.276 176.600 0.144 0.000 0.977 30 E CA 0.404 56.794 56.400 -0.018 0.000 0.820 30 E CB 0.068 29.754 29.700 -0.023 0.000 0.770 30 E HN 0.377 nan 8.360 nan 0.000 0.462 31 W N 1.520 122.725 121.300 -0.159 0.000 2.358 31 W HA -0.052 4.608 4.660 0.000 0.000 0.303 31 W C 2.034 178.627 176.519 0.124 0.000 1.208 31 W CA 0.605 57.854 57.345 -0.160 0.000 1.274 31 W CB -0.732 28.316 29.460 -0.687 0.000 1.138 31 W HN 0.025 nan 8.180 nan 0.000 0.515 32 R N -0.048 120.690 120.500 0.396 0.000 2.200 32 R HA -0.133 4.207 4.340 0.000 0.000 0.234 32 R C 1.205 177.643 176.300 0.231 0.000 1.127 32 R CA 1.182 57.519 56.100 0.396 0.000 0.989 32 R CB -0.420 30.034 30.300 0.257 0.000 0.869 32 R HN 0.132 nan 8.270 nan 0.000 0.459 33 N N 0.524 119.325 118.700 0.169 0.000 2.280 33 N HA 0.035 4.775 4.740 0.000 0.000 0.192 33 N C -0.246 175.332 175.510 0.114 0.000 1.109 33 N CA 0.347 53.464 53.050 0.111 0.000 0.855 33 N CB 0.517 39.044 38.487 0.066 0.000 0.974 33 N HN 0.342 nan 8.380 nan 0.000 0.482 34 E N -0.423 119.872 120.200 0.158 0.000 2.267 34 E HA 0.440 4.790 4.350 0.000 0.000 0.258 34 E C 0.751 177.419 176.600 0.113 0.000 1.074 34 E CA -0.820 55.655 56.400 0.125 0.000 0.915 34 E CB 1.053 30.827 29.700 0.125 0.000 1.186 34 E HN 0.054 nan 8.360 nan 0.000 0.439 35 G N -0.221 108.623 108.800 0.073 0.000 2.479 35 G HA2 0.165 4.125 3.960 0.000 0.000 0.275 35 G HA3 0.165 4.125 3.960 0.000 0.000 0.275 35 G C 0.614 175.546 174.900 0.054 0.000 1.421 35 G CA 0.392 45.522 45.100 0.051 0.000 1.059 35 G HN 0.510 nan 8.290 nan 0.000 0.535 36 A N -2.028 120.805 122.820 0.021 0.000 1.984 36 A HA 0.464 4.784 4.320 0.000 0.000 0.214 36 A C 0.586 178.175 177.584 0.008 0.000 1.173 36 A CA 0.890 52.930 52.037 0.005 0.000 0.673 36 A CB 0.113 19.104 19.000 -0.015 0.000 0.830 36 A HN 0.585 nan 8.150 nan 0.000 0.453 37 V N 1.485 121.401 119.914 0.003 0.000 2.525 37 V HA 0.431 4.551 4.120 0.000 0.000 0.299 37 V C -1.472 174.640 176.094 0.030 0.000 1.034 37 V CA -0.733 61.577 62.300 0.017 0.000 0.863 37 V CB 1.689 33.501 31.823 -0.019 0.000 0.999 37 V HN 0.311 nan 8.190 nan 0.000 0.423 38 E N 3.535 123.761 120.200 0.043 0.000 2.216 38 E HA 0.360 4.710 4.350 0.000 0.000 0.260 38 E C -0.429 176.212 176.600 0.069 0.000 0.880 38 E CA -0.712 55.714 56.400 0.043 0.000 0.765 38 E CB 2.485 32.183 29.700 -0.004 0.000 1.174 38 E HN 0.641 nan 8.360 nan 0.000 0.417 39 R N 3.649 124.233 120.500 0.140 0.000 2.537 39 R HA 0.309 4.649 4.340 0.000 0.000 0.280 39 R C 0.126 176.449 176.300 0.039 0.000 1.058 39 R CA -0.042 56.128 56.100 0.117 0.000 1.057 39 R CB 0.252 30.655 30.300 0.172 0.000 0.973 39 R HN 0.574 nan 8.270 nan 0.000 0.438 40 I N 0.325 120.895 120.570 -0.000 0.000 2.608 40 I HA 0.325 4.495 4.170 0.000 0.000 0.295 40 I C 0.612 176.733 176.117 0.007 0.000 1.049 40 I CA -0.987 60.313 61.300 -0.000 0.000 1.063 40 I CB 2.368 40.354 38.000 -0.024 0.000 1.248 40 I HN 0.629 nan 8.210 nan 0.000 0.424 41 E N 2.902 123.117 120.200 0.025 0.000 2.038 41 E HA -0.082 4.268 4.350 0.000 0.000 0.195 41 E C 0.088 176.716 176.600 0.046 0.000 1.000 41 E CA 1.459 57.880 56.400 0.035 0.000 0.803 41 E CB 0.213 29.937 29.700 0.040 0.000 0.750 41 E HN 0.501 nan 8.360 nan 0.000 0.448 42 R N 0.312 120.834 120.500 0.036 0.000 2.686 42 R HA 0.392 4.732 4.340 0.000 0.000 0.286 42 R C -2.550 173.733 176.300 -0.029 0.000 0.969 42 R CA -2.401 53.715 56.100 0.026 0.000 0.898 42 R CB 1.000 31.328 30.300 0.047 0.000 1.183 42 R HN -0.053 nan 8.270 nan 0.000 0.456 43 P HA 0.059 nan 4.420 nan 0.000 0.266 43 P C 0.471 177.735 177.300 -0.061 0.000 1.195 43 P CA 0.263 63.272 63.100 -0.151 0.000 0.768 43 P CB 0.637 32.089 31.700 -0.414 0.000 0.838 44 T N 1.984 116.546 114.554 0.013 0.000 2.951 44 T HA -0.033 4.317 4.350 0.000 0.000 0.268 44 T C 0.667 175.320 174.700 -0.080 0.000 1.073 44 T CA 1.156 63.286 62.100 0.050 0.000 1.134 44 T CB -0.141 68.815 68.868 0.147 0.000 0.884 44 T HN 0.331 nan 8.240 nan 0.000 0.479 45 R N 1.083 121.416 120.500 -0.278 0.000 2.477 45 R HA 0.391 4.731 4.340 0.000 0.000 0.285 45 R C 0.786 176.801 176.300 -0.476 0.000 1.415 45 R CA -0.211 55.587 56.100 -0.505 0.000 1.446 45 R CB 0.397 30.123 30.300 -0.957 0.000 1.110 45 R HN 0.189 nan 8.270 nan 0.000 0.590 46 L N 1.883 122.939 121.223 -0.278 0.000 2.021 46 L HA -0.323 4.017 4.340 0.000 0.000 0.215 46 L C 2.056 178.703 176.870 -0.373 0.000 1.074 46 L CA 2.108 56.776 54.840 -0.286 0.000 0.760 46 L CB -0.132 41.855 42.059 -0.120 0.000 0.889 46 L HN 0.677 nan 8.230 nan 0.000 0.433 47 D N -0.269 119.944 120.400 -0.313 0.000 2.087 47 D HA -0.319 4.321 4.640 0.000 0.000 0.192 47 D C 1.980 178.099 176.300 -0.301 0.000 0.993 47 D CA 1.619 55.438 54.000 -0.301 0.000 0.828 47 D CB -0.333 40.401 40.800 -0.110 0.000 0.968 47 D HN 0.124 nan 8.370 nan 0.000 0.448 48 K N 1.286 121.458 120.400 -0.381 0.000 2.063 48 K HA -0.055 4.265 4.320 0.000 0.000 0.208 48 K C 2.207 178.572 176.600 -0.393 0.000 1.048 48 K CA 1.806 57.837 56.287 -0.426 0.000 0.928 48 K CB -0.721 31.358 32.500 -0.702 0.000 0.713 48 K HN 0.219 nan 8.250 nan 0.000 0.442 49 A N 1.000 123.519 122.820 -0.503 0.000 1.841 49 A HA -0.203 4.117 4.320 0.000 0.000 0.216 49 A C 2.150 179.700 177.584 -0.057 0.000 1.199 49 A CA 2.013 53.879 52.037 -0.286 0.000 0.621 49 A CB -0.666 18.000 19.000 -0.558 0.000 0.835 49 A HN 0.381 nan 8.150 nan 0.000 0.445 50 R N -0.651 119.812 120.500 -0.061 0.000 2.117 50 R HA -0.127 4.213 4.340 0.000 0.000 0.243 50 R C 2.617 178.905 176.300 -0.019 0.000 1.143 50 R CA 1.477 57.596 56.100 0.031 0.000 0.968 50 R CB -0.515 29.701 30.300 -0.140 0.000 0.863 50 R HN 0.554 nan 8.270 nan 0.000 0.444 51 S N 0.799 116.450 115.700 -0.081 0.000 2.368 51 S HA -0.167 4.303 4.470 0.000 0.000 0.225 51 S C 1.771 176.367 174.600 -0.007 0.000 1.030 51 S CA 1.247 59.417 58.200 -0.050 0.000 0.999 51 S CB 0.032 63.186 63.200 -0.077 0.000 0.844 51 S HN 0.349 nan 8.310 nan 0.000 0.459 52 Q N -0.699 119.103 119.800 0.004 0.000 2.482 52 Q HA 0.170 4.510 4.340 0.000 0.000 0.209 52 Q C 1.377 177.431 176.000 0.090 0.000 0.961 52 Q CA 0.579 56.413 55.803 0.051 0.000 0.945 52 Q CB 0.220 29.003 28.738 0.076 0.000 1.012 52 Q HN 0.734 nan 8.270 nan 0.000 0.515 53 G N -0.080 108.776 108.800 0.094 0.000 2.421 53 G HA2 -0.270 3.690 3.960 0.000 0.000 0.188 53 G HA3 -0.270 3.690 3.960 0.000 0.000 0.188 53 G C -0.200 174.763 174.900 0.106 0.000 1.001 53 G CA -0.322 44.843 45.100 0.109 0.000 0.693 53 G HN 0.379 nan 8.290 nan 0.000 0.479 54 Y N 2.573 122.864 120.300 -0.015 0.000 2.788 54 Y HA 0.461 5.011 4.550 0.000 0.000 0.341 54 Y C 0.348 176.220 175.900 -0.047 0.000 1.258 54 Y CA 0.818 58.897 58.100 -0.035 0.000 1.503 54 Y CB 0.480 38.918 38.460 -0.037 0.000 1.325 54 Y HN 0.156 nan 8.280 nan 0.000 0.614 55 K N 3.959 123.858 120.400 -0.834 0.000 2.498 55 K HA 0.615 4.935 4.320 0.000 0.000 0.254 55 K C -1.383 174.652 176.600 -0.941 0.000 0.933 55 K CA -0.874 55.006 56.287 -0.678 0.000 0.806 55 K CB 1.967 34.272 32.500 -0.324 0.000 1.301 55 K HN 0.689 nan 8.250 nan 0.000 0.432 56 A N 3.318 125.800 122.820 -0.563 0.000 2.915 56 A HA 0.192 4.512 4.320 0.000 0.000 0.292 56 A C -0.231 177.217 177.584 -0.227 0.000 1.632 56 A CA 0.460 52.299 52.037 -0.330 0.000 1.337 56 A CB -0.363 18.575 19.000 -0.104 0.000 1.111 56 A HN 0.655 nan 8.150 nan 0.000 0.569 57 K N 0.684 120.929 120.400 -0.258 0.000 2.466 57 K HA 0.413 4.734 4.320 0.000 0.000 0.277 57 K C -0.784 175.687 176.600 -0.214 0.000 1.039 57 K CA -0.721 55.444 56.287 -0.203 0.000 0.904 57 K CB 1.278 33.652 32.500 -0.210 0.000 1.506 57 K HN 0.643 nan 8.250 nan 0.000 0.441 58 Q N -0.357 119.289 119.800 -0.256 0.000 2.261 58 Q HA 0.351 4.691 4.340 0.000 0.000 0.252 58 Q C 0.389 176.110 176.000 -0.464 0.000 0.915 58 Q CA 0.786 56.367 55.803 -0.370 0.000 0.915 58 Q CB 1.334 29.758 28.738 -0.524 0.000 1.204 58 Q HN 0.899 nan 8.270 nan 0.000 0.421 59 G N 1.009 109.595 108.800 -0.356 0.000 2.195 59 G HA2 -0.235 3.725 3.960 0.000 0.000 0.246 59 G HA3 -0.235 3.725 3.960 0.000 0.000 0.246 59 G C -0.074 174.721 174.900 -0.176 0.000 0.984 59 G CA -0.151 44.804 45.100 -0.241 0.000 0.633 59 G HN 0.475 nan 8.290 nan 0.000 0.525 60 V N 1.795 121.600 119.914 -0.181 0.000 2.333 60 V HA 0.676 4.796 4.120 0.000 0.000 0.274 60 V C 0.188 176.224 176.094 -0.097 0.000 1.028 60 V CA -0.476 61.738 62.300 -0.144 0.000 0.851 60 V CB 1.195 32.898 31.823 -0.199 0.000 1.000 60 V HN 0.285 nan 8.190 nan 0.000 0.456 61 I N 5.198 125.696 120.570 -0.121 0.000 2.648 61 I HA 0.625 4.795 4.170 0.000 0.000 0.304 61 I C -0.207 175.824 176.117 -0.142 0.000 1.009 61 I CA -0.393 60.806 61.300 -0.167 0.000 1.114 61 I CB 2.242 40.029 38.000 -0.354 0.000 1.293 61 I HN 0.279 nan 8.210 nan 0.000 0.449 62 V N 3.584 123.417 119.914 -0.134 0.000 2.709 62 V HA 0.929 5.049 4.120 0.000 0.000 0.308 62 V C -0.618 175.390 176.094 -0.142 0.000 1.062 62 V CA -0.677 61.550 62.300 -0.122 0.000 0.901 62 V CB 1.647 33.427 31.823 -0.072 0.000 1.003 62 V HN 0.864 nan 8.190 nan 0.000 0.425 63 A N 3.931 126.669 122.820 -0.136 0.000 2.486 63 A HA 0.841 5.161 4.320 0.000 0.000 0.300 63 A C -0.825 176.703 177.584 -0.092 0.000 1.048 63 A CA -0.788 51.217 52.037 -0.053 0.000 0.696 63 A CB 1.768 20.829 19.000 0.102 0.000 1.278 63 A HN 0.800 nan 8.150 nan 0.000 0.405 64 R N 1.594 122.031 120.500 -0.104 0.000 2.265 64 R HA 0.625 4.965 4.340 0.000 0.000 0.319 64 R C -1.440 174.830 176.300 -0.050 0.000 1.006 64 R CA -0.198 55.803 56.100 -0.165 0.000 0.880 64 R CB 0.982 31.069 30.300 -0.354 0.000 1.077 64 R HN 0.509 nan 8.270 nan 0.000 0.454 65 V N 3.414 123.323 119.914 -0.009 0.000 2.555 65 V HA 0.385 4.505 4.120 0.000 0.000 0.302 65 V C -0.501 175.608 176.094 0.025 0.000 1.038 65 V CA -0.759 61.554 62.300 0.021 0.000 0.887 65 V CB 1.840 33.667 31.823 0.007 0.000 0.991 65 V HN 0.930 nan 8.190 nan 0.000 0.434 66 S N 3.625 119.291 115.700 -0.057 0.000 2.552 66 S HA 0.795 5.265 4.470 0.000 0.000 0.314 66 S C -0.927 173.530 174.600 -0.239 0.000 1.099 66 S CA -0.638 57.369 58.200 -0.322 0.000 1.070 66 S CB 1.527 64.328 63.200 -0.666 0.000 0.998 66 S HN 0.445 nan 8.310 nan 0.000 0.474 67 V N 4.624 124.407 119.914 -0.219 0.000 2.547 67 V HA 0.601 4.721 4.120 0.000 0.000 0.299 67 V C 0.753 176.742 176.094 -0.176 0.000 1.040 67 V CA -1.127 61.089 62.300 -0.140 0.000 0.913 67 V CB 1.338 33.121 31.823 -0.066 0.000 0.992 67 V HN 1.068 nan 8.190 nan 0.000 0.449 68 R N 3.953 124.376 120.500 -0.128 0.000 2.863 68 R HA 0.265 4.605 4.340 0.000 0.000 0.273 68 R C -0.494 175.752 176.300 -0.090 0.000 1.057 68 R CA 0.138 56.169 56.100 -0.114 0.000 1.191 68 R CB 0.133 30.389 30.300 -0.073 0.000 1.104 68 R HN 0.705 nan 8.270 nan 0.000 0.519 69 K N -0.851 119.505 120.400 -0.073 0.000 2.245 69 K HA 0.657 4.977 4.320 0.000 0.000 0.234 69 K C -0.322 176.262 176.600 -0.027 0.000 1.021 69 K CA -0.131 56.127 56.287 -0.048 0.000 0.898 69 K CB 1.425 33.898 32.500 -0.044 0.000 1.163 69 K HN 0.942 nan 8.250 nan 0.000 0.459 70 G N 0.042 108.833 108.800 -0.015 0.000 2.384 70 G HA2 -0.158 3.802 3.960 0.000 0.000 0.668 70 G HA3 -0.158 3.802 3.960 0.000 0.000 0.668 70 G C -0.112 174.786 174.900 -0.003 0.000 1.280 70 G CA -0.322 44.774 45.100 -0.007 0.000 0.992 70 G HN 0.669 nan 8.290 nan 0.000 0.512 71 S N -0.076 115.624 115.700 -0.000 0.000 2.375 71 S HA 0.660 5.130 4.470 0.000 0.000 0.231 71 S C 1.175 175.776 174.600 0.001 0.000 1.319 71 S CA 1.014 59.216 58.200 0.003 0.000 0.983 71 S CB -0.046 63.157 63.200 0.004 0.000 0.889 71 S HN 2.455 nan 8.310 nan 0.000 0.489 72 A N 0.362 123.184 122.820 0.003 0.000 2.347 72 A HA 0.534 4.854 4.320 0.000 0.000 0.287 72 A C 0.117 177.702 177.584 0.002 0.000 1.199 72 A CA -0.628 51.411 52.037 0.003 0.000 0.851 72 A CB -0.324 18.680 19.000 0.007 0.000 1.118 72 A HN 0.585 nan 8.150 nan 0.000 0.525 73 R N 1.730 122.229 120.500 -0.001 0.000 4.779 73 R HA 0.099 4.439 4.340 0.000 0.000 0.217 73 R C 0.222 176.521 176.300 -0.001 0.000 1.934 73 R CA 0.345 56.443 56.100 -0.003 0.000 1.623 73 R CB -0.417 29.879 30.300 -0.007 0.000 1.364 73 R HN 0.632 nan 8.270 nan 0.000 0.799 74 K N 1.422 121.823 120.400 0.002 0.000 2.244 74 K HA 0.272 4.592 4.320 0.000 0.000 0.260 74 K C -0.057 176.546 176.600 0.005 0.000 0.951 74 K CA -0.786 55.504 56.287 0.006 0.000 0.826 74 K CB 1.177 33.683 32.500 0.010 0.000 1.108 74 K HN 0.263 nan 8.250 nan 0.000 0.433 75 R N 2.461 122.963 120.500 0.004 0.000 2.828 75 R HA 0.237 4.577 4.340 0.000 0.000 0.270 75 R C 0.143 176.446 176.300 0.004 0.000 1.244 75 R CA -0.695 55.404 56.100 -0.003 0.000 1.143 75 R CB 0.298 30.593 30.300 -0.008 0.000 1.128 75 R HN 0.517 nan 8.270 nan 0.000 0.587 76 R N 0.889 121.379 120.500 -0.016 0.000 2.536 76 R HA 0.090 4.430 4.340 0.000 0.000 0.279 76 R C 0.043 176.320 176.300 -0.039 0.000 1.001 76 R CA -0.681 55.407 56.100 -0.020 0.000 1.027 76 R CB 0.640 30.897 30.300 -0.072 0.000 1.096 76 R HN 0.887 nan 8.270 nan 0.000 0.502 77 H N 2.478 121.547 119.070 -0.001 0.000 2.929 77 H HA -0.016 4.540 4.556 0.000 0.000 0.358 77 H C -0.444 174.883 175.328 -0.001 0.000 1.111 77 H CA 0.432 56.479 56.048 -0.001 0.000 1.409 77 H CB 0.850 30.611 29.762 -0.001 0.000 1.373 77 H HN 0.603 nan 8.280 nan 0.000 0.610 78 K N 2.161 122.573 120.400 0.020 0.000 2.168 78 K HA 0.117 4.437 4.320 0.000 0.000 0.201 78 K C 1.778 178.394 176.600 0.027 0.000 1.049 78 K CA 0.644 56.910 56.287 -0.036 0.000 0.974 78 K CB 0.331 32.831 32.500 -0.001 0.000 0.792 78 K HN 0.639 nan 8.250 nan 0.000 0.463 79 A N 1.311 124.232 122.820 0.168 0.000 3.819 79 A HA 0.342 4.663 4.320 0.000 0.000 0.178 79 A C 0.813 178.553 177.584 0.260 0.000 1.817 79 A CA 0.658 52.790 52.037 0.158 0.000 1.119 79 A CB -0.704 18.355 19.000 0.097 0.000 1.166 79 A HN 0.278 nan 8.150 nan 0.000 0.392 80 G N -0.216 108.685 108.800 0.170 0.000 3.164 80 G HA2 0.538 4.498 3.960 0.000 0.000 0.312 80 G HA3 0.538 4.498 3.960 0.000 0.000 0.312 80 G C -1.040 173.769 174.900 -0.151 0.000 1.530 80 G CA -0.370 44.782 45.100 0.086 0.000 1.079 80 G HN 0.291 nan 8.290 nan 0.000 0.527 81 R N 1.757 121.906 120.500 -0.585 0.000 2.439 81 R HA 0.416 4.756 4.340 0.000 0.000 0.310 81 R C 1.050 177.130 176.300 -0.367 0.000 0.955 81 R CA -0.954 54.770 56.100 -0.627 0.000 0.853 81 R CB 1.359 31.102 30.300 -0.930 0.000 1.171 81 R HN 0.701 nan 8.270 nan 0.000 0.449 82 R N 1.550 121.952 120.500 -0.163 0.000 3.213 82 R HA -0.042 4.298 4.340 0.000 0.000 0.284 82 R C 0.574 176.854 176.300 -0.034 0.000 1.096 82 R CA 0.861 56.921 56.100 -0.066 0.000 1.168 82 R CB -0.630 29.644 30.300 -0.045 0.000 1.133 82 R HN 0.736 nan 8.270 nan 0.000 0.540 83 S N -0.452 115.244 115.700 -0.008 0.000 2.387 83 S HA -0.168 4.302 4.470 0.000 0.000 0.230 83 S C 1.747 176.348 174.600 0.002 0.000 1.035 83 S CA 1.089 59.293 58.200 0.007 0.000 1.014 83 S CB -0.125 63.079 63.200 0.007 0.000 0.836 83 S HN 0.545 nan 8.310 nan 0.000 0.466 84 K N 1.498 121.890 120.400 -0.012 0.000 2.057 84 K HA 0.071 4.391 4.320 0.000 0.000 0.206 84 K C 0.399 176.990 176.600 -0.015 0.000 1.050 84 K CA 0.883 57.163 56.287 -0.012 0.000 0.935 84 K CB -0.183 32.306 32.500 -0.018 0.000 0.715 84 K HN 0.323 nan 8.250 nan 0.000 0.439 85 R N 1.580 122.057 120.500 -0.039 0.000 2.522 85 R HA 0.245 4.585 4.340 0.000 0.000 0.290 85 R C -0.609 175.683 176.300 -0.014 0.000 1.216 85 R CA -0.046 56.024 56.100 -0.051 0.000 1.250 85 R CB 0.473 30.705 30.300 -0.113 0.000 1.143 85 R HN 0.175 nan 8.270 nan 0.000 0.553 86 Q N 0.242 120.078 119.800 0.061 0.000 2.743 86 Q HA 0.394 4.734 4.340 0.000 0.000 0.219 86 Q C -1.308 174.738 176.000 0.077 0.000 0.779 86 Q CA -0.363 55.523 55.803 0.139 0.000 1.089 86 Q CB 2.006 30.835 28.738 0.152 0.000 1.603 86 Q HN 0.834 nan 8.270 nan 0.000 0.511 87 G N 0.157 108.998 108.800 0.068 0.000 2.442 87 G HA2 0.483 4.443 3.960 0.000 0.000 0.296 87 G HA3 0.483 4.443 3.960 0.000 0.000 0.296 87 G C -0.854 174.064 174.900 0.029 0.000 1.564 87 G CA -0.226 44.897 45.100 0.038 0.000 0.828 87 G HN 0.292 nan 8.290 nan 0.000 0.571 88 V N -0.139 119.786 119.914 0.018 0.000 3.261 88 V HA 0.136 4.256 4.120 0.000 0.000 0.212 88 V C 2.320 178.420 176.094 0.009 0.000 1.381 88 V CA 1.606 63.913 62.300 0.012 0.000 1.322 88 V CB 0.334 32.161 31.823 0.006 0.000 1.188 88 V HN 0.704 nan 8.190 nan 0.000 0.520 89 T N 0.307 114.866 114.554 0.008 0.000 3.085 89 T HA 0.044 4.394 4.350 0.000 0.000 0.263 89 T C 1.542 176.247 174.700 0.008 0.000 1.127 89 T CA 0.904 63.008 62.100 0.007 0.000 1.103 89 T CB -0.040 68.832 68.868 0.006 0.000 0.921 89 T HN 0.271 nan 8.240 nan 0.000 0.510 90 R N -0.298 120.208 120.500 0.010 0.000 2.509 90 R HA 0.382 4.722 4.340 0.000 0.000 0.297 90 R C -0.132 176.174 176.300 0.011 0.000 0.951 90 R CA -0.023 56.083 56.100 0.010 0.000 1.103 90 R CB 0.703 31.009 30.300 0.011 0.000 1.283 90 R HN 0.339 nan 8.270 nan 0.000 0.534 91 I N 0.904 121.481 120.570 0.011 0.000 2.607 91 I HA 0.291 4.461 4.170 0.000 0.000 0.305 91 I C 0.448 176.570 176.117 0.009 0.000 0.995 91 I CA -0.661 60.646 61.300 0.011 0.000 1.148 91 I CB 2.031 40.039 38.000 0.013 0.000 1.323 91 I HN -0.047 nan 8.210 nan 0.000 0.461 92 T N 1.242 115.801 114.554 0.009 0.000 2.864 92 T HA 0.594 4.944 4.350 0.000 0.000 0.289 92 T C -0.301 174.403 174.700 0.007 0.000 1.082 92 T CA -1.194 60.911 62.100 0.008 0.000 1.009 92 T CB 1.706 70.579 68.868 0.009 0.000 1.234 92 T HN 0.423 nan 8.240 nan 0.000 0.526 93 R N 0.033 120.537 120.500 0.006 0.000 2.549 93 R HA 0.473 4.813 4.340 0.000 0.000 0.267 93 R C 1.037 177.340 176.300 0.005 0.000 1.045 93 R CA -0.851 55.252 56.100 0.006 0.000 1.115 93 R CB 1.014 31.317 30.300 0.004 0.000 1.121 93 R HN 0.676 nan 8.270 nan 0.000 0.543 94 R N 0.403 120.906 120.500 0.005 0.000 2.275 94 R HA 0.036 4.376 4.340 0.000 0.000 0.199 94 R C 0.460 176.761 176.300 0.003 0.000 0.989 94 R CA 0.653 56.756 56.100 0.005 0.000 1.016 94 R CB 0.190 30.493 30.300 0.005 0.000 0.918 94 R HN 0.271 nan 8.270 nan 0.000 0.473 95 K N 2.479 122.880 120.400 0.001 0.000 2.213 95 K HA 0.027 4.347 4.320 0.000 0.000 0.270 95 K C -0.754 175.841 176.600 -0.009 0.000 1.002 95 K CA -0.596 55.688 56.287 -0.005 0.000 0.868 95 K CB 0.904 33.401 32.500 -0.004 0.000 1.093 95 K HN 0.014 nan 8.250 nan 0.000 0.454 96 D N 3.787 124.179 120.400 -0.014 0.000 2.362 96 D HA -0.083 4.557 4.640 0.000 0.000 0.242 96 D C 1.160 177.442 176.300 -0.030 0.000 1.132 96 D CA -0.212 53.781 54.000 -0.012 0.000 0.907 96 D CB 0.950 41.747 40.800 -0.005 0.000 1.195 96 D HN 0.579 nan 8.370 nan 0.000 0.429 97 I N 0.213 120.779 120.570 -0.008 0.000 2.502 97 I HA -0.338 3.832 4.170 0.000 0.000 0.258 97 I C 2.388 178.446 176.117 -0.097 0.000 1.172 97 I CA 1.401 62.697 61.300 -0.008 0.000 1.430 97 I CB -0.037 37.996 38.000 0.055 0.000 1.086 97 I HN 0.526 nan 8.210 nan 0.000 0.440 98 Q N 0.501 120.177 119.800 -0.208 0.000 2.123 98 Q HA -0.240 4.100 4.340 0.000 0.000 0.199 98 Q C 2.308 178.079 176.000 -0.381 0.000 0.966 98 Q CA 1.227 56.648 55.803 -0.636 0.000 0.845 98 Q CB -0.060 28.380 28.738 -0.497 0.000 0.907 98 Q HN 0.393 nan 8.270 nan 0.000 0.439 99 R N -0.681 119.699 120.500 -0.200 0.000 2.115 99 R HA -0.060 4.280 4.340 0.000 0.000 0.230 99 R C 2.092 178.322 176.300 -0.118 0.000 1.111 99 R CA 1.136 57.152 56.100 -0.140 0.000 0.976 99 R CB 0.111 30.360 30.300 -0.085 0.000 0.870 99 R HN 0.164 nan 8.270 nan 0.000 0.445 100 V N 0.213 120.068 119.914 -0.098 0.000 2.379 100 V HA -0.160 3.960 4.120 0.000 0.000 0.245 100 V C 2.307 178.358 176.094 -0.072 0.000 1.044 100 V CA 1.798 64.062 62.300 -0.060 0.000 1.036 100 V CB -0.613 31.186 31.823 -0.039 0.000 0.664 100 V HN 0.414 nan 8.190 nan 0.000 0.453 101 A N -0.053 122.699 122.820 -0.113 0.000 1.902 101 A HA -0.244 4.076 4.320 0.000 0.000 0.217 101 A C 2.192 179.713 177.584 -0.105 0.000 1.181 101 A CA 1.913 53.891 52.037 -0.099 0.000 0.623 101 A CB -0.476 18.449 19.000 -0.126 0.000 0.818 101 A HN 0.615 nan 8.150 nan 0.000 0.443 102 E N -0.374 119.733 120.200 -0.154 0.000 2.077 102 E HA -0.215 4.135 4.350 0.000 0.000 0.193 102 E C 2.036 178.548 176.600 -0.147 0.000 0.989 102 E CA 1.421 57.732 56.400 -0.148 0.000 0.800 102 E CB -0.191 29.406 29.700 -0.172 0.000 0.746 102 E HN 0.745 nan 8.360 nan 0.000 0.452 103 E N 0.553 120.665 120.200 -0.146 0.000 2.072 103 E HA -0.135 4.215 4.350 0.000 0.000 0.191 103 E C 2.175 178.783 176.600 0.013 0.000 0.985 103 E CA 0.561 56.876 56.400 -0.143 0.000 0.801 103 E CB -0.010 29.673 29.700 -0.028 0.000 0.750 103 E HN 0.123 nan 8.360 nan 0.000 0.452 104 R N 0.422 120.931 120.500 0.016 0.000 2.105 104 R HA -0.159 4.181 4.340 0.000 0.000 0.239 104 R C 2.323 178.644 176.300 0.036 0.000 1.135 104 R CA 1.229 57.347 56.100 0.031 0.000 0.967 104 R CB -0.284 30.017 30.300 0.003 0.000 0.861 104 R HN 0.116 nan 8.270 nan 0.000 0.442 105 A N 0.003 122.849 122.820 0.044 0.000 1.873 105 A HA -0.154 4.166 4.320 0.000 0.000 0.215 105 A C 2.150 179.866 177.584 0.219 0.000 1.186 105 A CA 1.686 53.806 52.037 0.140 0.000 0.616 105 A CB -0.664 18.410 19.000 0.123 0.000 0.823 105 A HN 0.289 nan 8.150 nan 0.000 0.442 106 S N -1.037 114.727 115.700 0.107 0.000 2.419 106 S HA -0.145 4.325 4.470 0.000 0.000 0.233 106 S C 2.117 176.853 174.600 0.227 0.000 1.016 106 S CA 1.390 59.664 58.200 0.123 0.000 0.974 106 S CB -0.333 62.792 63.200 -0.126 0.000 0.786 106 S HN 0.583 nan 8.310 nan 0.000 0.492 107 R N -0.348 120.282 120.500 0.218 0.000 2.093 107 R HA 0.029 4.369 4.340 0.000 0.000 0.224 107 R C 2.337 178.641 176.300 0.007 0.000 1.101 107 R CA 1.563 57.766 56.100 0.170 0.000 0.979 107 R CB -0.627 29.761 30.300 0.147 0.000 0.877 107 R HN 0.327 nan 8.270 nan 0.000 0.441 108 T N 0.276 114.764 114.554 -0.110 0.000 2.803 108 T HA -0.101 4.249 4.350 0.000 0.000 0.269 108 T C 0.273 174.607 174.700 -0.609 0.000 1.052 108 T CA 1.174 63.024 62.100 -0.417 0.000 1.136 108 T CB -0.051 68.424 68.868 -0.656 0.000 0.864 108 T HN 0.063 nan 8.240 nan 0.000 0.467 109 F N 1.328 121.293 119.950 0.026 0.000 2.471 109 F HA 0.308 4.835 4.527 0.000 0.000 0.318 109 F C -1.594 174.226 175.800 0.035 0.000 1.308 109 F CA -2.466 55.546 58.000 0.020 0.000 1.162 109 F CB 1.183 40.185 39.000 0.005 0.000 1.383 109 F HN -0.054 nan 8.300 nan 0.000 0.552 110 P HA -0.258 nan 4.420 nan 0.000 0.218 110 P C 0.848 178.213 177.300 0.109 0.000 1.147 110 P CA 1.692 64.859 63.100 0.111 0.000 0.827 110 P CB 0.219 31.952 31.700 0.054 0.000 0.778 111 N N -0.512 118.255 118.700 0.112 0.000 2.409 111 N HA 0.000 4.740 4.740 0.000 0.000 0.174 111 N C 0.963 176.512 175.510 0.066 0.000 1.037 111 N CA 0.225 53.323 53.050 0.079 0.000 0.898 111 N CB -0.835 37.693 38.487 0.068 0.000 1.010 111 N HN 0.199 nan 8.380 nan 0.000 0.445 112 L N 0.735 122.011 121.223 0.088 0.000 2.456 112 L HA 0.379 4.719 4.340 0.000 0.000 0.257 112 L C 0.432 177.312 176.870 0.017 0.000 1.162 112 L CA -0.622 54.235 54.840 0.027 0.000 0.808 112 L CB 0.600 42.653 42.059 -0.010 0.000 1.136 112 L HN -0.088 nan 8.230 nan 0.000 0.466 113 R N 0.304 120.779 120.500 -0.041 0.000 2.534 113 R HA 0.444 4.784 4.340 0.000 0.000 0.301 113 R C -1.197 175.056 176.300 -0.078 0.000 0.961 113 R CA -0.894 55.174 56.100 -0.053 0.000 0.871 113 R CB 2.209 32.462 30.300 -0.079 0.000 1.170 113 R HN 0.276 nan 8.270 nan 0.000 0.446 114 V N 4.872 124.742 119.914 -0.074 0.000 2.485 114 V HA -0.069 4.051 4.120 0.000 0.000 0.287 114 V C 1.280 177.354 176.094 -0.034 0.000 1.022 114 V CA 0.385 62.641 62.300 -0.074 0.000 1.067 114 V CB 0.820 32.579 31.823 -0.107 0.000 0.967 114 V HN 0.698 nan 8.190 nan 0.000 0.479 115 L N 4.326 125.537 121.223 -0.021 0.000 2.286 115 L HA 0.360 4.700 4.340 0.000 0.000 0.203 115 L C 0.666 177.583 176.870 0.077 0.000 1.068 115 L CA 1.432 56.300 54.840 0.046 0.000 0.811 115 L CB 0.386 42.460 42.059 0.024 0.000 0.989 115 L HN 0.802 nan 8.230 nan 0.000 0.467 116 N N -1.140 117.580 118.700 0.034 0.000 3.465 116 N HA 0.181 4.921 4.740 0.000 0.000 0.244 116 N C -1.543 173.966 175.510 -0.003 0.000 1.454 116 N CA 0.365 53.436 53.050 0.035 0.000 0.865 116 N CB 1.571 40.106 38.487 0.081 0.000 1.439 116 N HN 0.138 nan 8.380 nan 0.000 0.480 117 S N -0.454 115.247 115.700 0.001 0.000 2.596 117 S HA 0.837 5.307 4.470 0.000 0.000 0.270 117 S C -1.699 172.923 174.600 0.036 0.000 1.155 117 S CA -0.707 57.443 58.200 -0.085 0.000 0.827 117 S CB 1.936 65.047 63.200 -0.150 0.000 1.130 117 S HN 0.611 nan 8.310 nan 0.000 0.467 118 Y N -1.498 118.814 120.300 0.020 0.000 2.625 118 Y HA 0.833 5.383 4.550 0.000 0.000 0.338 118 Y C -0.350 175.617 175.900 0.112 0.000 1.123 118 Y CA -1.092 57.031 58.100 0.038 0.000 1.046 118 Y CB 0.997 39.415 38.460 -0.070 0.000 1.299 118 Y HN 0.772 nan 8.280 nan 0.000 0.464 119 S N 0.413 116.283 115.700 0.284 0.000 2.537 119 S HA 0.504 4.974 4.470 0.000 0.000 0.275 119 S C -0.011 174.635 174.600 0.076 0.000 1.272 119 S CA -0.069 58.169 58.200 0.063 0.000 1.050 119 S CB 0.617 63.849 63.200 0.052 0.000 0.961 119 S HN 1.281 nan 8.310 nan 0.000 0.496 120 V N 1.686 121.624 119.914 0.040 0.000 2.915 120 V HA 0.746 4.866 4.120 0.000 0.000 0.364 120 V C 0.668 177.086 176.094 0.541 0.000 1.354 120 V CA 0.183 62.580 62.300 0.161 0.000 1.213 120 V CB -0.836 31.037 31.823 0.084 0.000 1.268 120 V HN 1.312 nan 8.190 nan 0.000 0.557 121 G N 0.719 109.797 108.800 0.462 0.000 2.498 121 G HA2 0.248 4.208 3.960 0.000 0.000 0.651 121 G HA3 0.248 4.208 3.960 0.000 0.000 0.651 121 G C -0.912 174.279 174.900 0.486 0.000 1.284 121 G CA 0.012 45.405 45.100 0.488 0.000 0.950 121 G HN 1.538 nan 8.290 nan 0.000 0.511 122 Q N -1.050 119.034 119.800 0.475 0.000 2.756 122 Q HA 0.664 5.004 4.340 0.000 0.000 0.295 122 Q C -1.261 174.954 176.000 0.359 0.000 0.903 122 Q CA -0.264 55.779 55.803 0.399 0.000 0.768 122 Q CB 1.847 30.682 28.738 0.161 0.000 1.472 122 Q HN 1.026 nan 8.270 nan 0.000 0.416 123 D N -0.505 120.044 120.400 0.248 0.000 2.904 123 D HA 0.319 4.959 4.640 0.000 0.000 0.290 123 D C 0.776 177.129 176.300 0.089 0.000 1.180 123 D CA -0.039 54.075 54.000 0.191 0.000 1.065 123 D CB 0.107 41.057 40.800 0.251 0.000 1.386 123 D HN 0.676 nan 8.370 nan 0.000 0.599 124 G N -0.995 107.849 108.800 0.073 0.000 2.498 124 G HA2 -0.169 3.792 3.960 0.000 0.000 0.219 124 G HA3 -0.169 3.792 3.960 0.000 0.000 0.219 124 G C 1.016 175.923 174.900 0.012 0.000 1.119 124 G CA 0.825 45.949 45.100 0.041 0.000 0.766 124 G HN 0.591 nan 8.290 nan 0.000 0.552 125 R N -0.588 119.906 120.500 -0.010 0.000 2.569 125 R HA 0.287 4.627 4.340 0.000 0.000 0.422 125 R C -0.097 176.132 176.300 -0.118 0.000 0.980 125 R CA -0.306 55.767 56.100 -0.046 0.000 1.164 125 R CB -0.142 30.142 30.300 -0.027 0.000 1.520 125 R HN 0.488 nan 8.270 nan 0.000 0.567 126 Q N 0.377 120.065 119.800 -0.186 0.000 2.776 126 Q HA 0.412 4.752 4.340 0.000 0.000 0.289 126 Q C -1.909 173.836 176.000 -0.426 0.000 0.912 126 Q CA -1.195 54.393 55.803 -0.359 0.000 0.789 126 Q CB 1.315 29.712 28.738 -0.568 0.000 1.498 126 Q HN 0.038 nan 8.270 nan 0.000 0.408 127 K N 0.535 120.661 120.400 -0.457 0.000 2.426 127 K HA 0.569 4.889 4.320 0.000 0.000 0.251 127 K C -1.388 174.988 176.600 -0.374 0.000 0.941 127 K CA -0.651 55.465 56.287 -0.285 0.000 0.808 127 K CB 2.098 34.536 32.500 -0.103 0.000 1.265 127 K HN 0.443 nan 8.250 nan 0.000 0.432 128 W N 1.488 122.720 121.300 -0.114 0.000 2.632 128 W HA 0.334 4.994 4.660 0.000 0.000 0.328 128 W C -0.188 176.110 176.519 -0.367 0.000 1.044 128 W CA -0.431 56.807 57.345 -0.178 0.000 1.225 128 W CB 1.733 31.080 29.460 -0.188 0.000 1.396 128 W HN 0.630 nan 8.180 nan 0.000 0.499 129 H N 0.246 119.329 119.070 0.021 0.000 2.851 129 H HA 0.258 4.814 4.556 0.000 0.000 0.372 129 H C -0.744 174.409 175.328 -0.291 0.000 1.158 129 H CA -0.659 55.306 56.048 -0.138 0.000 1.159 129 H CB 2.491 32.176 29.762 -0.127 0.000 1.757 129 H HN 0.211 nan 8.280 nan 0.000 0.546 130 E N 1.741 121.663 120.200 -0.462 0.000 2.166 130 E HA 0.434 4.784 4.350 0.000 0.000 0.275 130 E C -0.880 175.377 176.600 -0.572 0.000 0.941 130 E CA -0.847 55.205 56.400 -0.581 0.000 0.784 130 E CB 2.517 31.754 29.700 -0.772 0.000 1.115 130 E HN 0.147 nan 8.360 nan 0.000 0.399 131 V N 4.255 123.985 119.914 -0.308 0.000 2.513 131 V HA 0.382 4.502 4.120 0.000 0.000 0.299 131 V C -0.038 175.960 176.094 -0.159 0.000 1.035 131 V CA -0.728 61.447 62.300 -0.208 0.000 0.889 131 V CB 1.467 33.213 31.823 -0.128 0.000 0.988 131 V HN 0.596 nan 8.190 nan 0.000 0.440 132 I N 5.587 126.099 120.570 -0.096 0.000 2.304 132 I HA 0.391 4.561 4.170 0.000 0.000 0.291 132 I C -0.620 175.456 176.117 -0.069 0.000 1.018 132 I CA -0.125 61.152 61.300 -0.039 0.000 1.260 132 I CB 1.116 39.152 38.000 0.059 0.000 1.390 132 I HN 0.392 nan 8.210 nan 0.000 0.475 133 L N 7.273 128.421 121.223 -0.125 0.000 2.313 133 L HA 0.609 4.949 4.340 0.000 0.000 0.268 133 L C -0.417 176.368 176.870 -0.142 0.000 1.010 133 L CA -0.619 54.130 54.840 -0.151 0.000 0.814 133 L CB 1.503 43.416 42.059 -0.243 0.000 1.304 133 L HN 0.317 nan 8.230 nan 0.000 0.441 134 I N 0.347 120.834 120.570 -0.139 0.000 2.619 134 I HA 0.235 4.405 4.170 0.000 0.000 0.292 134 I C -1.018 175.028 176.117 -0.117 0.000 1.100 134 I CA -0.528 60.685 61.300 -0.145 0.000 1.043 134 I CB 1.884 39.770 38.000 -0.190 0.000 1.239 134 I HN 0.515 nan 8.210 nan 0.000 0.420 135 D N 8.150 128.493 120.400 -0.094 0.000 2.393 135 D HA 0.259 4.899 4.640 0.000 0.000 0.232 135 D C -1.568 174.710 176.300 -0.038 0.000 1.192 135 D CA -1.887 52.091 54.000 -0.038 0.000 0.882 135 D CB 1.613 42.425 40.800 0.018 0.000 1.038 135 D HN 0.224 nan 8.370 nan 0.000 0.499 136 P HA -0.035 nan 4.420 nan 0.000 0.237 136 P C 0.401 177.684 177.300 -0.028 0.000 1.178 136 P CA 0.416 63.477 63.100 -0.066 0.000 0.766 136 P CB 0.590 32.247 31.700 -0.072 0.000 0.876 137 N N -1.465 117.233 118.700 -0.002 0.000 2.254 137 N HA -0.023 4.717 4.740 0.000 0.000 0.190 137 N C 0.525 176.033 175.510 -0.003 0.000 1.107 137 N CA 0.090 53.136 53.050 -0.006 0.000 0.869 137 N CB -0.139 38.342 38.487 -0.010 0.000 0.983 137 N HN 0.282 nan 8.380 nan 0.000 0.487 138 H N 3.344 122.386 119.070 -0.046 0.000 2.690 138 H HA 0.120 4.676 4.556 0.000 0.000 0.314 138 H C -1.473 173.827 175.328 -0.046 0.000 1.069 138 H CA -1.382 54.640 56.048 -0.043 0.000 1.436 138 H CB 1.770 31.503 29.762 -0.050 0.000 1.462 138 H HN -0.010 nan 8.280 nan 0.000 0.511 139 P HA -0.097 nan 4.420 nan 0.000 0.225 139 P C 1.003 178.393 177.300 0.151 0.000 1.148 139 P CA 1.014 64.159 63.100 0.075 0.000 0.779 139 P CB 0.171 31.867 31.700 -0.005 0.000 0.780 140 A N -0.119 122.922 122.820 0.367 0.000 2.019 140 A HA -0.096 4.224 4.320 0.000 0.000 0.219 140 A C 2.223 179.805 177.584 -0.004 0.000 1.164 140 A CA 1.170 53.270 52.037 0.103 0.000 0.644 140 A CB -1.182 17.741 19.000 -0.127 0.000 0.805 140 A HN 0.191 nan 8.150 nan 0.000 0.449 141 I N -1.705 118.871 120.570 0.010 0.000 3.339 141 I HA -0.097 4.073 4.170 0.000 0.000 0.285 141 I C 2.326 178.419 176.117 -0.040 0.000 1.201 141 I CA 0.309 61.578 61.300 -0.052 0.000 1.434 141 I CB -0.171 37.777 38.000 -0.087 0.000 1.152 141 I HN 0.328 nan 8.210 nan 0.000 0.443 142 Q N 0.892 120.689 119.800 -0.005 0.000 2.291 142 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 142 Q C 1.145 177.141 176.000 -0.007 0.000 0.976 142 Q CA 0.993 56.789 55.803 -0.013 0.000 0.875 142 Q CB 0.003 28.739 28.738 -0.003 0.000 0.927 142 Q HN 0.491 nan 8.270 nan 0.000 0.450 143 N N 0.374 119.074 118.700 -0.000 0.000 2.236 143 N HA -0.019 4.721 4.740 0.000 0.000 0.196 143 N C -0.366 175.143 175.510 -0.001 0.000 1.114 143 N CA 0.204 53.256 53.050 0.003 0.000 0.859 143 N CB 0.457 38.949 38.487 0.008 0.000 0.982 143 N HN 0.147 nan 8.380 nan 0.000 0.493 144 D N 1.255 121.647 120.400 -0.013 0.000 2.339 144 D HA 0.031 4.671 4.640 0.000 0.000 0.256 144 D C 0.127 176.432 176.300 0.009 0.000 1.214 144 D CA -0.025 53.966 54.000 -0.014 0.000 0.877 144 D CB 1.103 41.879 40.800 -0.041 0.000 1.111 144 D HN 0.009 nan 8.370 nan 0.000 0.478 145 D N 1.712 122.126 120.400 0.023 0.000 2.178 145 D HA -0.130 4.510 4.640 0.000 0.000 0.201 145 D C 0.659 177.009 176.300 0.083 0.000 0.980 145 D CA 0.943 54.971 54.000 0.047 0.000 0.842 145 D CB 0.364 41.186 40.800 0.036 0.000 0.948 145 D HN 0.426 nan 8.370 nan 0.000 0.472 146 D N -0.693 119.751 120.400 0.074 0.000 2.339 146 D HA 0.117 4.757 4.640 0.000 0.000 0.217 146 D C 1.300 177.707 176.300 0.179 0.000 1.050 146 D CA 0.294 54.367 54.000 0.122 0.000 0.856 146 D CB 0.794 41.639 40.800 0.075 0.000 0.922 146 D HN 0.288 nan 8.370 nan 0.000 0.518 147 L N -0.488 120.780 121.223 0.075 0.000 3.406 147 L HA -0.021 4.319 4.340 0.000 0.000 0.309 147 L C 1.869 178.540 176.870 -0.332 0.000 1.159 147 L CA 0.172 54.928 54.840 -0.140 0.000 1.122 147 L CB 0.246 42.207 42.059 -0.163 0.000 1.633 147 L HN -0.149 nan 8.230 nan 0.000 0.607 148 S N 0.805 116.439 115.700 -0.109 0.000 2.528 148 S HA -0.182 4.288 4.470 0.000 0.000 0.244 148 S C 1.689 176.248 174.600 -0.068 0.000 0.982 148 S CA 0.805 58.949 58.200 -0.094 0.000 0.953 148 S CB -0.652 62.543 63.200 -0.009 0.000 0.754 148 S HN 0.682 nan 8.310 nan 0.000 0.529 149 W N 0.860 122.158 121.300 -0.003 0.000 2.425 149 W HA 0.138 4.798 4.660 0.000 0.000 0.277 149 W C 1.551 178.070 176.519 -0.001 0.000 1.231 149 W CA 0.057 57.401 57.345 -0.002 0.000 1.248 149 W CB -0.758 28.701 29.460 -0.003 0.000 1.117 149 W HN 0.351 nan 8.180 nan 0.000 0.568 150 I N 1.164 121.203 120.570 -0.884 0.000 3.334 150 I HA -0.146 4.024 4.170 0.000 0.000 0.282 150 I C 1.382 177.306 176.117 -0.321 0.000 1.313 150 I CA 0.644 61.430 61.300 -0.858 0.000 1.396 150 I CB -0.087 37.150 38.000 -1.271 0.000 1.054 150 I HN -0.058 nan 8.210 nan 0.000 0.495 151 C N 1.074 120.258 119.300 -0.194 0.000 2.563 151 C HA 0.346 4.806 4.460 0.000 0.000 0.268 151 C C 1.614 176.590 174.990 -0.024 0.000 1.365 151 C CA -0.283 58.679 59.018 -0.093 0.000 1.754 151 C CB -1.432 26.264 27.740 -0.073 0.000 1.932 151 C HN 0.529 nan 8.230 nan 0.000 0.536 152 A N 1.441 124.273 122.820 0.018 0.000 2.531 152 A HA 0.108 4.428 4.320 0.000 0.000 0.236 152 A C 1.068 178.675 177.584 0.039 0.000 1.062 152 A CA 0.293 52.358 52.037 0.047 0.000 0.760 152 A CB 0.205 19.259 19.000 0.089 0.000 0.995 152 A HN 0.452 nan 8.150 nan 0.000 0.501 153 D N 1.173 121.593 120.400 0.034 0.000 2.158 153 D HA -0.188 4.452 4.640 0.000 0.000 0.197 153 D C 1.315 177.640 176.300 0.042 0.000 0.995 153 D CA 2.136 56.154 54.000 0.031 0.000 0.846 153 D CB -0.310 40.505 40.800 0.026 0.000 0.941 153 D HN 0.886 nan 8.370 nan 0.000 0.456 154 D N -0.428 120.003 120.400 0.052 0.000 2.378 154 D HA -0.104 4.536 4.640 0.000 0.000 0.227 154 D C 1.359 177.705 176.300 0.077 0.000 1.012 154 D CA 0.490 54.526 54.000 0.060 0.000 0.905 154 D CB -0.073 40.761 40.800 0.058 0.000 0.895 154 D HN 0.018 nan 8.370 nan 0.000 0.532 155 Q N 0.124 119.974 119.800 0.083 0.000 2.319 155 Q HA 0.273 4.613 4.340 0.000 0.000 0.202 155 Q C 0.249 176.290 176.000 0.068 0.000 0.896 155 Q CA 0.015 55.877 55.803 0.099 0.000 0.942 155 Q CB 0.671 29.477 28.738 0.113 0.000 1.083 155 Q HN 0.445 nan 8.270 nan 0.000 0.510 156 A N 1.843 124.700 122.820 0.062 0.000 2.520 156 A HA 0.057 4.377 4.320 0.000 0.000 0.245 156 A C 0.234 177.882 177.584 0.107 0.000 1.072 156 A CA 0.003 52.081 52.037 0.069 0.000 0.761 156 A CB 0.071 19.107 19.000 0.059 0.000 1.004 156 A HN 0.404 nan 8.150 nan 0.000 0.499 157 D N 0.888 121.375 120.400 0.145 0.000 2.811 157 D HA -0.235 4.405 4.640 0.000 0.000 0.231 157 D C 1.404 177.803 176.300 0.165 0.000 1.157 157 D CA 1.264 55.426 54.000 0.271 0.000 0.716 157 D CB -0.662 40.392 40.800 0.423 0.000 1.077 157 D HN 0.947 nan 8.370 nan 0.000 0.428 158 R N -0.326 120.215 120.500 0.069 0.000 2.139 158 R HA -0.144 4.196 4.340 0.000 0.000 0.243 158 R C 2.002 178.286 176.300 -0.026 0.000 1.145 158 R CA 1.510 57.637 56.100 0.044 0.000 0.976 158 R CB -0.695 29.645 30.300 0.065 0.000 0.866 158 R HN 0.292 nan 8.270 nan 0.000 0.449 159 V N 1.054 120.869 119.914 -0.165 0.000 2.427 159 V HA -0.156 3.964 4.120 0.000 0.000 0.248 159 V C 1.642 177.563 176.094 -0.288 0.000 1.051 159 V CA 1.468 63.593 62.300 -0.292 0.000 1.048 159 V CB -0.435 31.098 31.823 -0.484 0.000 0.666 159 V HN 0.344 nan 8.190 nan 0.000 0.456 160 F N 0.176 120.133 119.950 0.011 0.000 2.699 160 F HA 0.102 4.629 4.527 0.000 0.000 0.298 160 F C 2.222 178.026 175.800 0.006 0.000 1.154 160 F CA 0.646 58.649 58.000 0.005 0.000 1.457 160 F CB -0.070 38.933 39.000 0.005 0.000 1.106 160 F HN 0.074 nan 8.300 nan 0.000 0.585 161 R N -0.289 120.289 120.500 0.129 0.000 2.508 161 R HA 0.260 4.600 4.340 0.000 0.000 0.300 161 R C 1.236 177.562 176.300 0.043 0.000 0.970 161 R CA 0.433 56.585 56.100 0.087 0.000 1.102 161 R CB 0.626 30.977 30.300 0.085 0.000 1.246 161 R HN 0.209 nan 8.270 nan 0.000 0.539 162 G N 1.606 110.417 108.800 0.018 0.000 2.179 162 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 162 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 162 G C 0.596 175.496 174.900 0.000 0.000 1.010 162 G CA 0.072 45.172 45.100 -0.000 0.000 0.736 162 G HN 0.300 nan 8.290 nan 0.000 0.513 163 L N 0.056 121.283 121.223 0.008 0.000 2.554 163 L HA 0.104 4.444 4.340 0.000 0.000 0.226 163 L C 1.782 178.662 176.870 0.018 0.000 1.137 163 L CA 0.568 55.419 54.840 0.019 0.000 0.863 163 L CB -0.400 41.686 42.059 0.044 0.000 0.985 163 L HN 0.256 nan 8.230 nan 0.000 0.451 164 T N -0.163 114.392 114.554 0.000 0.000 2.802 164 T HA 0.146 4.496 4.350 0.000 0.000 0.305 164 T C 1.408 176.106 174.700 -0.004 0.000 1.053 164 T CA 0.406 62.507 62.100 0.001 0.000 1.058 164 T CB 1.700 70.546 68.868 -0.037 0.000 0.988 164 T HN 0.343 nan 8.240 nan 0.000 0.539 165 G N 0.674 109.476 108.800 0.003 0.000 2.421 165 G HA2 -0.099 3.861 3.960 0.000 0.000 0.216 165 G HA3 -0.099 3.861 3.960 0.000 0.000 0.216 165 G C 1.733 176.627 174.900 -0.009 0.000 1.171 165 G CA 0.750 45.849 45.100 -0.003 0.000 0.775 165 G HN 0.794 nan 8.290 nan 0.000 0.543 166 A N 0.669 123.479 122.820 -0.017 0.000 2.070 166 A HA 0.206 4.526 4.320 0.000 0.000 0.220 166 A C 2.584 180.151 177.584 -0.029 0.000 1.159 166 A CA 1.938 53.959 52.037 -0.027 0.000 0.656 166 A CB -0.719 18.249 19.000 -0.054 0.000 0.800 166 A HN 0.487 nan 8.150 nan 0.000 0.453 167 G N -0.483 108.299 108.800 -0.030 0.000 2.394 167 G HA2 -0.160 3.800 3.960 0.000 0.000 0.214 167 G HA3 -0.160 3.800 3.960 0.000 0.000 0.214 167 G C 1.741 176.633 174.900 -0.014 0.000 1.176 167 G CA 0.672 45.757 45.100 -0.026 0.000 0.786 167 G HN 0.542 nan 8.290 nan 0.000 0.533 168 R N -0.045 120.448 120.500 -0.012 0.000 2.115 168 R HA 0.067 4.407 4.340 0.000 0.000 0.230 168 R C 2.755 179.051 176.300 -0.008 0.000 1.111 168 R CA 0.826 56.920 56.100 -0.010 0.000 0.976 168 R CB -0.162 30.130 30.300 -0.013 0.000 0.870 168 R HN 0.259 nan 8.270 nan 0.000 0.445 169 R N -0.001 120.495 120.500 -0.007 0.000 2.090 169 R HA -0.058 4.282 4.340 0.000 0.000 0.228 169 R C 1.852 178.151 176.300 -0.002 0.000 1.110 169 R CA 1.345 57.444 56.100 -0.003 0.000 0.973 169 R CB -0.276 30.024 30.300 0.001 0.000 0.869 169 R HN 0.138 nan 8.270 nan 0.000 0.440 170 N N 0.955 119.652 118.700 -0.005 0.000 2.512 170 N HA -0.080 4.660 4.740 0.000 0.000 0.183 170 N C 1.018 176.526 175.510 -0.002 0.000 1.073 170 N CA 0.747 53.794 53.050 -0.004 0.000 0.911 170 N CB 0.229 38.710 38.487 -0.011 0.000 0.964 170 N HN 0.050 nan 8.380 nan 0.000 0.447 171 R N -0.749 119.750 120.500 -0.003 0.000 2.334 171 R HA 0.198 4.538 4.340 0.000 0.000 0.220 171 R C 0.477 176.777 176.300 -0.000 0.000 0.917 171 R CA 0.496 56.596 56.100 -0.001 0.000 1.073 171 R CB 0.122 30.421 30.300 -0.001 0.000 1.056 171 R HN 0.222 nan 8.270 nan 0.000 0.506 172 G N 1.508 110.308 108.800 0.000 0.000 2.272 172 G HA2 -0.246 3.714 3.960 0.000 0.000 0.280 172 G HA3 -0.246 3.714 3.960 0.000 0.000 0.280 172 G C 0.345 175.244 174.900 -0.001 0.000 1.067 172 G CA -0.075 45.025 45.100 0.001 0.000 0.902 172 G HN 0.333 nan 8.290 nan 0.000 0.500 173 L N -0.228 120.993 121.223 -0.003 0.000 2.693 173 L HA 0.142 4.482 4.340 0.000 0.000 0.235 173 L C 2.539 179.405 176.870 -0.007 0.000 1.127 173 L CA 0.683 55.520 54.840 -0.005 0.000 0.914 173 L CB 0.099 42.154 42.059 -0.008 0.000 1.193 173 L HN 0.283 nan 8.230 nan 0.000 0.502 174 S N 0.370 116.067 115.700 -0.004 0.000 2.365 174 S HA -0.095 4.375 4.470 0.000 0.000 0.225 174 S C 1.262 175.859 174.600 -0.005 0.000 1.039 174 S CA 1.176 59.374 58.200 -0.005 0.000 1.033 174 S CB -0.366 62.833 63.200 -0.001 0.000 0.887 174 S HN 0.520 nan 8.310 nan 0.000 0.447 175 G N 0.391 109.189 108.800 -0.003 0.000 2.415 175 G HA2 0.355 4.315 3.960 0.000 0.000 0.269 175 G HA3 0.355 4.315 3.960 0.000 0.000 0.269 175 G C 0.213 175.110 174.900 -0.005 0.000 1.209 175 G CA -0.526 44.573 45.100 -0.003 0.000 0.835 175 G HN 0.298 nan 8.290 nan 0.000 0.534 176 K N 1.391 121.787 120.400 -0.006 0.000 2.367 176 K HA 0.164 4.484 4.320 0.000 0.000 0.194 176 K C 1.498 178.095 176.600 -0.005 0.000 1.027 176 K CA 0.357 56.640 56.287 -0.007 0.000 1.075 176 K CB 0.969 33.464 32.500 -0.008 0.000 0.845 176 K HN 0.524 nan 8.250 nan 0.000 0.529 177 G N 1.119 109.916 108.800 -0.004 0.000 3.247 177 G HA2 0.104 4.064 3.960 0.000 0.000 0.163 177 G HA3 0.104 4.064 3.960 0.000 0.000 0.163 177 G C -0.943 173.956 174.900 -0.002 0.000 1.206 177 G CA -0.500 44.598 45.100 -0.003 0.000 0.918 177 G HN -0.049 nan 8.290 nan 0.000 0.625 178 K N 0.481 120.881 120.400 -0.001 0.000 2.569 178 K HA 0.227 4.547 4.320 0.000 0.000 0.280 178 K C 1.152 177.752 176.600 0.000 0.000 0.984 178 K CA 1.406 57.693 56.287 -0.000 0.000 1.064 178 K CB -0.099 32.401 32.500 0.000 0.000 0.866 178 K HN 1.287 nan 8.250 nan 0.000 0.492 179 G N 1.827 110.627 108.800 0.000 0.000 2.217 179 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 179 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 179 G C 0.189 175.089 174.900 0.000 0.000 0.990 179 G CA 0.459 45.559 45.100 0.001 0.000 0.627 179 G HN 0.828 nan 8.290 nan 0.000 0.522 180 S N -0.192 115.508 115.700 -0.000 0.000 2.525 180 S HA 0.573 5.043 4.470 0.000 0.000 0.242 180 S C 0.825 175.425 174.600 -0.001 0.000 1.164 180 S CA 0.521 58.720 58.200 -0.001 0.000 1.154 180 S CB 0.974 64.173 63.200 -0.002 0.000 0.875 180 S HN 0.296 nan 8.310 nan 0.000 0.482 181 E N 2.000 122.199 120.200 -0.001 0.000 2.122 181 E HA 0.089 4.439 4.350 0.000 0.000 0.190 181 E C 1.537 178.136 176.600 -0.000 0.000 0.977 181 E CA 0.704 57.103 56.400 -0.001 0.000 0.820 181 E CB 0.075 29.774 29.700 -0.000 0.000 0.770 181 E HN 0.389 nan 8.360 nan 0.000 0.462 182 K N 0.136 120.536 120.400 0.000 0.000 2.374 182 K HA 0.129 4.449 4.320 0.000 0.000 0.196 182 K C 1.577 178.177 176.600 0.001 0.000 1.023 182 K CA 0.945 57.232 56.287 0.001 0.000 1.103 182 K CB 0.667 33.167 32.500 0.001 0.000 0.848 182 K HN 0.262 nan 8.250 nan 0.000 0.528 183 T N -1.704 112.850 114.554 0.000 0.000 2.988 183 T HA 0.058 4.408 4.350 0.000 0.000 0.240 183 T C 1.196 175.895 174.700 -0.001 0.000 1.014 183 T CA -0.154 61.946 62.100 0.000 0.000 1.155 183 T CB 0.207 69.075 68.868 -0.000 0.000 0.872 183 T HN 0.039 nan 8.240 nan 0.000 0.440 184 R N 2.508 123.007 120.500 -0.002 0.000 2.457 184 R HA 0.343 4.683 4.340 0.000 0.000 0.284 184 R C -1.752 174.547 176.300 -0.002 0.000 1.024 184 R CA -1.863 54.236 56.100 -0.003 0.000 1.025 184 R CB 1.086 31.383 30.300 -0.005 0.000 1.063 184 R HN 0.120 nan 8.270 nan 0.000 0.493 185 P HA 0.010 nan 4.420 nan 0.000 0.236 185 P C -0.691 176.609 177.300 -0.000 0.000 1.177 185 P CA 0.509 63.608 63.100 -0.002 0.000 0.773 185 P CB 0.453 32.152 31.700 -0.002 0.000 0.878 186 S N -1.927 113.774 115.700 0.001 0.000 2.558 186 S HA 0.275 4.745 4.470 0.000 0.000 0.277 186 S C 0.515 175.117 174.600 0.003 0.000 1.143 186 S CA -0.820 57.382 58.200 0.003 0.000 0.865 186 S CB 0.454 63.657 63.200 0.005 0.000 1.102 186 S HN -0.149 nan 8.310 nan 0.000 0.454 187 L N 1.508 122.733 121.223 0.004 0.000 2.046 187 L HA -0.019 4.321 4.340 0.000 0.000 0.208 187 L C 2.991 179.864 176.870 0.005 0.000 1.077 187 L CA 1.564 56.407 54.840 0.004 0.000 0.747 187 L CB -0.429 41.633 42.059 0.005 0.000 0.896 187 L HN 0.834 nan 8.230 nan 0.000 0.432 188 R N 0.167 120.670 120.500 0.006 0.000 2.081 188 R HA -0.182 4.158 4.340 0.000 0.000 0.235 188 R C 2.612 178.914 176.300 0.005 0.000 1.131 188 R CA 1.805 57.908 56.100 0.006 0.000 0.960 188 R CB -0.191 30.114 30.300 0.008 0.000 0.856 188 R HN 0.464 nan 8.270 nan 0.000 0.436 189 S N 0.230 115.933 115.700 0.004 0.000 2.419 189 S HA -0.055 4.415 4.470 0.000 0.000 0.233 189 S C 1.045 175.646 174.600 0.002 0.000 1.016 189 S CA 0.927 59.129 58.200 0.003 0.000 0.974 189 S CB -0.123 63.079 63.200 0.003 0.000 0.786 189 S HN 0.329 nan 8.310 nan 0.000 0.492 190 N N 1.420 120.121 118.700 0.002 0.000 2.327 190 N HA 0.231 4.971 4.740 0.000 0.000 0.231 190 N C 1.126 176.637 175.510 0.002 0.000 1.130 190 N CA 0.623 53.673 53.050 0.002 0.000 0.845 190 N CB 0.265 38.753 38.487 0.001 0.000 1.073 190 N HN 0.670 nan 8.380 nan 0.000 0.496 191 G N 0.706 109.507 108.800 0.002 0.000 2.196 191 G HA2 -0.317 3.643 3.960 0.000 0.000 0.268 191 G HA3 -0.317 3.643 3.960 0.000 0.000 0.268 191 G C 0.718 175.619 174.900 0.002 0.000 0.975 191 G CA 0.586 45.687 45.100 0.001 0.000 0.648 191 G HN 0.771 nan 8.290 nan 0.000 0.538 192 G N -0.820 107.981 108.800 0.002 0.000 2.326 192 G HA2 -0.151 3.809 3.960 0.000 0.000 0.286 192 G HA3 -0.151 3.809 3.960 0.000 0.000 0.286 192 G C 0.343 175.245 174.900 0.002 0.000 1.096 192 G CA 1.078 46.180 45.100 0.003 0.000 1.003 192 G HN 1.080 nan 8.290 nan 0.000 0.503 193 K N -0.221 120.180 120.400 0.002 0.000 2.438 193 K HA 0.328 4.648 4.320 0.000 0.000 0.205 193 K C 1.706 178.307 176.600 0.002 0.000 1.033 193 K CA 0.001 56.289 56.287 0.001 0.000 1.089 193 K CB 0.983 33.483 32.500 0.001 0.000 0.857 193 K HN 0.492 nan 8.250 nan 0.000 0.522 194 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 45.102 45.100 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925