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 1czf_1_A DATA FIRST_RESID 28 DATA SEQUENCE DScTFTTAAA AKAGKAKcST ITLNNIEVPA GTTLDLTGLT SGTKVIFEGT DATA SEQUENCE TTFQYEEWAG PLISMSGEHI TVTGASGHLI NCDGARWWDG KGTSGKKKPK DATA SEQUENCE FFYAHGLDSS SITGLNIKNT PLMAFSVQAN DITFTDVTIN NADGDTQGGH DATA SEQUENCE NTDAFDVGNS VGVNIIKPWV HNQDDcLAVN SGENIWFTGG TcIGGHGLSI DATA SEQUENCE GSVGDRSNNV VKNVTIEHST VSNSENAVRI KTISGATGSV SEITYSNIVM DATA SEQUENCE SGISDYGVVI QQDYEDGKPT GKPTNGVTIQ DVKLESVTGS VDSGATEIYL DATA SEQUENCE LcGSGScSDW TWDDVKVTGG KKSTAcKNFP SVASc 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.283 176.300 -0.028 0.000 2.045 28 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 28 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 29 S N 0.575 116.246 115.700 -0.048 0.000 2.465 29 S HA 0.581 5.056 4.470 0.008 0.000 0.279 29 S C -0.338 174.183 174.600 -0.132 0.000 1.201 29 S CA -0.357 57.799 58.200 -0.073 0.000 1.053 29 S CB 0.119 63.280 63.200 -0.065 0.000 0.953 29 S HN 0.396 nan 8.310 nan 0.000 0.488 30 c N 2.764 121.244 118.600 -0.199 0.000 2.634 30 c HA 0.780 5.355 4.570 0.008 0.000 0.313 30 c C 0.296 174.053 174.090 -0.554 0.000 1.198 30 c CA -0.833 55.235 56.329 -0.435 0.000 1.605 30 c CB 1.591 43.755 42.510 -0.577 0.000 2.196 30 c HN 0.728 nan 8.230 nan 0.000 0.486 31 T N 2.398 116.548 114.554 -0.673 0.000 2.840 31 T HA 0.619 4.974 4.350 0.008 0.000 0.287 31 T C -1.091 173.250 174.700 -0.598 0.000 0.991 31 T CA -0.068 61.746 62.100 -0.477 0.000 0.964 31 T CB 0.421 69.149 68.868 -0.233 0.000 0.954 31 T HN 0.369 nan 8.240 nan 0.000 0.438 32 F N 1.748 121.671 119.950 -0.046 0.000 2.495 32 F HA 0.446 4.977 4.527 0.007 0.000 0.327 32 F C 1.577 177.354 175.800 -0.038 0.000 1.103 32 F CA -1.112 56.863 58.000 -0.042 0.000 0.949 32 F CB 1.926 40.895 39.000 -0.052 0.000 1.142 32 F HN 0.590 nan 8.300 nan 0.000 0.457 33 T N -3.066 111.584 114.554 0.160 0.000 3.044 33 T HA 0.219 4.574 4.350 0.008 0.000 0.260 33 T C 0.278 175.017 174.700 0.064 0.000 1.019 33 T CA 0.250 62.398 62.100 0.080 0.000 0.921 33 T CB -0.372 68.523 68.868 0.045 0.000 1.053 33 T HN 0.628 nan 8.240 nan 0.000 0.533 34 T N -2.121 112.481 114.554 0.081 0.000 2.903 34 T HA 0.787 5.142 4.350 0.008 0.000 0.299 34 T C 1.242 175.934 174.700 -0.013 0.000 1.093 34 T CA -0.303 61.811 62.100 0.024 0.000 1.002 34 T CB 1.661 70.538 68.868 0.014 0.000 1.127 34 T HN -0.004 nan 8.240 nan 0.000 0.488 35 A N 1.343 124.140 122.820 -0.038 0.000 1.930 35 A HA 0.338 4.663 4.320 0.008 0.000 0.217 35 A C 2.496 180.009 177.584 -0.118 0.000 1.175 35 A CA 1.638 53.633 52.037 -0.070 0.000 0.627 35 A CB -1.341 17.638 19.000 -0.034 0.000 0.815 35 A HN 1.322 nan 8.150 nan 0.000 0.443 36 A N -0.026 122.740 122.820 -0.089 0.000 1.902 36 A HA 0.172 4.497 4.320 0.008 0.000 0.217 36 A C 2.486 179.981 177.584 -0.149 0.000 1.181 36 A CA 1.999 53.976 52.037 -0.099 0.000 0.623 36 A CB -0.956 18.007 19.000 -0.061 0.000 0.818 36 A HN 1.005 nan 8.150 nan 0.000 0.443 37 A N -0.167 122.571 122.820 -0.137 0.000 1.898 37 A HA 0.193 4.518 4.320 0.008 0.000 0.216 37 A C 2.494 179.666 177.584 -0.686 0.000 1.181 37 A CA 1.974 53.912 52.037 -0.164 0.000 0.620 37 A CB -0.975 18.089 19.000 0.107 0.000 0.819 37 A HN 1.023 nan 8.150 nan 0.000 0.442 38 A N -0.082 122.194 122.820 -0.906 0.000 1.877 38 A HA -0.191 4.134 4.320 0.008 0.000 0.216 38 A C 2.150 179.278 177.584 -0.761 0.000 1.186 38 A CA 2.045 53.233 52.037 -1.415 0.000 0.620 38 A CB -0.482 18.140 19.000 -0.631 0.000 0.822 38 A HN 0.553 nan 8.150 nan 0.000 0.443 39 K N -0.393 119.760 120.400 -0.411 0.000 2.057 39 K HA -0.090 4.235 4.320 0.008 0.000 0.207 39 K C 2.149 178.624 176.600 -0.210 0.000 1.049 39 K CA 1.259 57.401 56.287 -0.242 0.000 0.931 39 K CB -0.325 32.083 32.500 -0.154 0.000 0.714 39 K HN 0.365 nan 8.250 nan 0.000 0.440 40 A N 0.284 122.976 122.820 -0.213 0.000 1.898 40 A HA -0.034 4.291 4.320 0.008 0.000 0.216 40 A C 2.152 179.676 177.584 -0.099 0.000 1.181 40 A CA 1.779 53.740 52.037 -0.126 0.000 0.620 40 A CB -0.635 18.313 19.000 -0.086 0.000 0.819 40 A HN 0.529 nan 8.150 nan 0.000 0.442 41 G N -0.210 108.494 108.800 -0.161 0.000 3.126 41 G HA2 0.076 4.041 3.960 0.008 0.000 0.224 41 G HA3 0.076 4.041 3.960 0.008 0.000 0.224 41 G C 1.348 176.306 174.900 0.098 0.000 1.142 41 G CA 0.632 45.755 45.100 0.039 0.000 0.759 41 G HN 0.702 nan 8.290 nan 0.000 0.550 42 K N 0.893 121.251 120.400 -0.070 0.000 2.089 42 K HA -0.059 4.266 4.320 0.008 0.000 0.210 42 K C 2.450 179.086 176.600 0.059 0.000 1.048 42 K CA 1.590 57.889 56.287 0.021 0.000 0.926 42 K CB -0.580 31.877 32.500 -0.071 0.000 0.714 42 K HN 0.085 nan 8.250 nan 0.000 0.448 43 A N 1.955 124.792 122.820 0.029 0.000 1.917 43 A HA -0.175 4.150 4.320 0.008 0.000 0.219 43 A C 1.872 179.483 177.584 0.045 0.000 1.182 43 A CA 1.901 53.957 52.037 0.032 0.000 0.633 43 A CB -0.430 18.582 19.000 0.019 0.000 0.819 43 A HN 0.431 nan 8.150 nan 0.000 0.448 44 K N -1.131 119.303 120.400 0.057 0.000 2.487 44 K HA 0.084 4.409 4.320 0.008 0.000 0.192 44 K C -0.504 176.130 176.600 0.057 0.000 1.027 44 K CA -0.139 56.179 56.287 0.052 0.000 1.054 44 K CB -0.246 32.285 32.500 0.051 0.000 0.824 44 K HN 0.491 nan 8.250 nan 0.000 0.510 45 c N 1.437 120.084 118.600 0.079 0.000 2.285 45 c HA 0.144 4.719 4.570 0.008 0.000 0.335 45 c C 1.795 175.913 174.090 0.048 0.000 1.267 45 c CA -0.825 55.546 56.329 0.069 0.000 1.762 45 c CB 0.796 43.383 42.510 0.129 0.000 2.365 45 c HN 0.419 nan 8.230 nan 0.000 0.527 46 S N 1.327 117.042 115.700 0.026 0.000 2.478 46 S HA 0.031 4.506 4.470 0.008 0.000 0.222 46 S C 0.496 175.105 174.600 0.016 0.000 1.008 46 S CA 0.345 58.558 58.200 0.021 0.000 0.928 46 S CB -0.107 63.099 63.200 0.011 0.000 0.781 46 S HN 0.756 nan 8.310 nan 0.000 0.518 47 T N 2.043 116.600 114.554 0.005 0.000 2.928 47 T HA 0.596 4.951 4.350 0.008 0.000 0.296 47 T C -1.041 173.650 174.700 -0.015 0.000 1.000 47 T CA -0.429 61.667 62.100 -0.007 0.000 0.989 47 T CB 1.494 70.348 68.868 -0.023 0.000 1.005 47 T HN 0.190 nan 8.240 nan 0.000 0.442 48 I N 2.936 123.507 120.570 0.001 0.000 2.411 48 I HA 0.315 4.490 4.170 0.008 0.000 0.284 48 I C -0.028 176.068 176.117 -0.035 0.000 1.012 48 I CA -0.585 60.730 61.300 0.026 0.000 1.119 48 I CB 1.764 39.836 38.000 0.120 0.000 1.261 48 I HN 0.486 nan 8.210 nan 0.000 0.448 49 T N 7.472 121.978 114.554 -0.080 0.000 2.749 49 T HA 0.485 4.840 4.350 0.008 0.000 0.287 49 T C -0.013 174.651 174.700 -0.059 0.000 0.970 49 T CA -0.373 61.676 62.100 -0.085 0.000 0.980 49 T CB 0.685 69.502 68.868 -0.086 0.000 0.924 49 T HN 0.292 nan 8.240 nan 0.000 0.456 50 L N 4.648 125.809 121.223 -0.103 0.000 2.288 50 L HA 0.391 4.736 4.340 0.008 0.000 0.283 50 L C 0.738 177.606 176.870 -0.002 0.000 1.072 50 L CA -0.620 54.178 54.840 -0.070 0.000 0.862 50 L CB 0.203 42.083 42.059 -0.299 0.000 1.245 50 L HN 0.535 nan 8.230 nan 0.000 0.432 51 N N 4.991 123.708 118.700 0.028 0.000 2.439 51 N HA 0.069 4.814 4.740 0.008 0.000 0.249 51 N C -0.103 175.437 175.510 0.051 0.000 1.003 51 N CA -0.109 52.965 53.050 0.041 0.000 0.942 51 N CB 0.600 39.098 38.487 0.018 0.000 1.115 51 N HN 0.572 nan 8.380 nan 0.000 0.505 52 N N 2.471 121.213 118.700 0.070 0.000 2.714 52 N HA -0.213 4.532 4.740 0.008 0.000 0.252 52 N C -0.395 175.131 175.510 0.026 0.000 1.014 52 N CA 0.671 53.752 53.050 0.053 0.000 0.735 52 N CB -0.848 37.662 38.487 0.038 0.000 0.924 52 N HN 0.643 nan 8.380 nan 0.000 0.540 53 I N 0.829 121.415 120.570 0.027 0.000 2.471 53 I HA 0.013 4.188 4.170 0.008 0.000 0.286 53 I C 1.074 177.140 176.117 -0.085 0.000 1.079 53 I CA 0.230 61.523 61.300 -0.011 0.000 1.398 53 I CB 0.706 38.706 38.000 0.001 0.000 1.403 53 I HN 0.071 nan 8.210 nan 0.000 0.530 54 E N 7.018 127.172 120.200 -0.077 0.000 2.073 54 E HA 0.289 4.644 4.350 0.008 0.000 0.269 54 E C -1.161 175.384 176.600 -0.092 0.000 0.917 54 E CA -0.692 55.643 56.400 -0.108 0.000 0.757 54 E CB 1.191 30.863 29.700 -0.046 0.000 1.111 54 E HN 0.373 nan 8.360 nan 0.000 0.410 55 V N 6.545 126.365 119.914 -0.157 0.000 2.521 55 V HA 0.137 4.262 4.120 0.008 0.000 0.286 55 V C -2.007 174.124 176.094 0.063 0.000 1.034 55 V CA -1.388 60.903 62.300 -0.015 0.000 1.045 55 V CB 0.509 32.394 31.823 0.104 0.000 0.974 55 V HN 0.737 nan 8.190 nan 0.000 0.480 56 P HA 0.100 nan 4.420 nan 0.000 0.268 56 P C -0.105 177.192 177.300 -0.005 0.000 1.208 56 P CA 0.069 63.170 63.100 0.001 0.000 0.777 56 P CB 0.418 32.095 31.700 -0.039 0.000 0.875 57 A N 2.953 125.757 122.820 -0.028 0.000 2.565 57 A HA 0.362 4.687 4.320 0.008 0.000 0.237 57 A C 1.530 178.914 177.584 -0.333 0.000 1.053 57 A CA 0.705 52.693 52.037 -0.082 0.000 0.755 57 A CB -1.467 17.488 19.000 -0.075 0.000 0.980 57 A HN 0.908 nan 8.150 nan 0.000 0.506 58 G N 2.276 110.674 108.800 -0.669 0.000 2.225 58 G HA2 -0.170 3.795 3.960 0.008 0.000 0.267 58 G HA3 -0.170 3.795 3.960 0.008 0.000 0.267 58 G C 0.306 174.282 174.900 -1.540 0.000 1.024 58 G CA 0.803 44.877 45.100 -1.709 0.000 0.784 58 G HN 1.318 nan 8.290 nan 0.000 0.507 59 T N 0.084 114.183 114.554 -0.758 0.000 2.893 59 T HA 0.637 4.992 4.350 0.008 0.000 0.291 59 T C 0.085 174.849 174.700 0.108 0.000 1.028 59 T CA -0.094 61.816 62.100 -0.315 0.000 0.995 59 T CB 1.956 70.736 68.868 -0.147 0.000 1.051 59 T HN 0.153 nan 8.240 nan 0.000 0.470 60 T N 2.721 117.373 114.554 0.163 0.000 2.837 60 T HA 0.384 4.739 4.350 0.008 0.000 0.285 60 T C -0.197 174.552 174.700 0.083 0.000 0.984 60 T CA -0.593 61.619 62.100 0.186 0.000 1.049 60 T CB 0.713 69.635 68.868 0.090 0.000 0.947 60 T HN 0.355 nan 8.240 nan 0.000 0.472 61 L N 4.129 125.410 121.223 0.098 0.000 2.454 61 L HA 0.263 4.608 4.340 0.008 0.000 0.284 61 L C 0.006 176.853 176.870 -0.039 0.000 1.139 61 L CA -0.305 54.565 54.840 0.050 0.000 0.911 61 L CB -0.458 41.682 42.059 0.136 0.000 1.262 61 L HN 0.465 nan 8.230 nan 0.000 0.453 62 D N 5.135 125.500 120.400 -0.058 0.000 2.402 62 D HA 0.104 4.749 4.640 0.008 0.000 0.235 62 D C 0.197 176.441 176.300 -0.092 0.000 1.226 62 D CA 0.147 54.100 54.000 -0.078 0.000 0.918 62 D CB 0.353 41.117 40.800 -0.060 0.000 1.043 62 D HN 0.622 nan 8.370 nan 0.000 0.506 63 L N 3.419 124.585 121.223 -0.095 0.000 3.062 63 L HA 0.136 4.481 4.340 0.008 0.000 0.255 63 L C 1.010 177.854 176.870 -0.043 0.000 1.274 63 L CA -0.363 54.434 54.840 -0.073 0.000 1.047 63 L CB 0.231 42.255 42.059 -0.059 0.000 1.402 63 L HN 0.286 nan 8.230 nan 0.000 0.550 64 T N -3.216 111.314 114.554 -0.040 0.000 2.849 64 T HA 0.443 4.798 4.350 0.008 0.000 0.284 64 T C 1.255 175.955 174.700 -0.001 0.000 1.004 64 T CA 0.241 62.336 62.100 -0.009 0.000 1.021 64 T CB 1.559 70.428 68.868 0.001 0.000 1.013 64 T HN 0.377 nan 8.240 nan 0.000 0.527 65 G N 0.897 109.707 108.800 0.015 0.000 2.249 65 G HA2 -0.201 3.764 3.960 0.008 0.000 0.273 65 G HA3 -0.201 3.764 3.960 0.008 0.000 0.273 65 G C 0.013 174.923 174.900 0.016 0.000 1.036 65 G CA 0.193 45.302 45.100 0.016 0.000 0.824 65 G HN 0.891 nan 8.290 nan 0.000 0.504 66 L N 0.348 121.584 121.223 0.022 0.000 2.461 66 L HA 0.261 4.606 4.340 0.008 0.000 0.272 66 L C 1.340 178.231 176.870 0.036 0.000 1.197 66 L CA -0.155 54.703 54.840 0.028 0.000 0.836 66 L CB 0.427 42.508 42.059 0.037 0.000 1.105 66 L HN 0.157 nan 8.230 nan 0.000 0.477 67 T N 1.494 116.071 114.554 0.040 0.000 2.919 67 T HA -0.007 4.348 4.350 0.008 0.000 0.302 67 T C 0.432 175.168 174.700 0.060 0.000 1.031 67 T CA -0.237 61.890 62.100 0.045 0.000 1.127 67 T CB 0.971 69.863 68.868 0.041 0.000 0.952 67 T HN 0.659 nan 8.240 nan 0.000 0.540 68 S N 1.787 117.534 115.700 0.077 0.000 2.558 68 S HA 0.321 4.796 4.470 0.008 0.000 0.293 68 S C 1.591 176.258 174.600 0.112 0.000 1.292 68 S CA 0.758 59.035 58.200 0.128 0.000 1.063 68 S CB -0.522 62.793 63.200 0.192 0.000 0.831 68 S HN 1.263 nan 8.310 nan 0.000 0.499 69 G N 3.212 112.096 108.800 0.139 0.000 2.179 69 G HA2 -0.236 3.729 3.960 0.008 0.000 0.260 69 G HA3 -0.236 3.729 3.960 0.008 0.000 0.260 69 G C 0.241 175.178 174.900 0.062 0.000 0.977 69 G CA 0.313 45.465 45.100 0.088 0.000 0.641 69 G HN 0.963 nan 8.290 nan 0.000 0.533 70 T N 1.627 116.219 114.554 0.063 0.000 2.916 70 T HA 0.426 4.781 4.350 0.008 0.000 0.303 70 T C 0.498 175.227 174.700 0.047 0.000 1.025 70 T CA 0.409 62.539 62.100 0.050 0.000 1.142 70 T CB 0.978 69.876 68.868 0.052 0.000 0.947 70 T HN 0.379 nan 8.240 nan 0.000 0.544 71 K N 2.155 122.576 120.400 0.034 0.000 2.185 71 K HA 0.582 4.907 4.320 0.008 0.000 0.269 71 K C -0.970 175.644 176.600 0.022 0.000 0.987 71 K CA -0.725 55.580 56.287 0.030 0.000 0.865 71 K CB 1.638 34.149 32.500 0.018 0.000 1.090 71 K HN 0.263 nan 8.250 nan 0.000 0.450 72 V N 5.058 124.989 119.914 0.028 0.000 2.448 72 V HA 0.452 4.577 4.120 0.008 0.000 0.295 72 V C -0.429 175.655 176.094 -0.017 0.000 1.025 72 V CA -0.797 61.497 62.300 -0.010 0.000 0.859 72 V CB 1.342 33.168 31.823 0.006 0.000 0.988 72 V HN 0.637 nan 8.190 nan 0.000 0.431 73 I N 4.689 125.209 120.570 -0.083 0.000 2.447 73 I HA 0.442 4.617 4.170 0.008 0.000 0.287 73 I C -0.910 175.137 176.117 -0.117 0.000 1.023 73 I CA -0.290 60.984 61.300 -0.044 0.000 1.083 73 I CB 1.777 39.763 38.000 -0.023 0.000 1.245 73 I HN 0.389 nan 8.210 nan 0.000 0.434 74 F N 4.869 124.797 119.950 -0.037 0.000 2.424 74 F HA 0.344 4.876 4.527 0.008 0.000 0.356 74 F C 0.744 176.542 175.800 -0.004 0.000 1.110 74 F CA 0.011 58.012 58.000 0.002 0.000 1.161 74 F CB 0.688 39.701 39.000 0.023 0.000 1.115 74 F HN 0.408 nan 8.300 nan 0.000 0.507 75 E N 1.556 121.871 120.200 0.191 0.000 2.227 75 E HA 0.557 4.912 4.350 0.008 0.000 0.268 75 E C 0.430 177.145 176.600 0.191 0.000 0.907 75 E CA -0.350 56.149 56.400 0.164 0.000 0.786 75 E CB 1.990 31.737 29.700 0.079 0.000 1.191 75 E HN 0.779 nan 8.360 nan 0.000 0.411 76 G N 1.794 110.700 108.800 0.176 0.000 2.564 76 G HA2 -0.269 3.696 3.960 0.008 0.000 0.273 76 G HA3 -0.269 3.696 3.960 0.008 0.000 0.273 76 G C -0.354 174.642 174.900 0.159 0.000 1.242 76 G CA -0.025 45.155 45.100 0.135 0.000 0.951 76 G HN 0.495 nan 8.290 nan 0.000 0.564 77 T N 1.261 115.880 114.554 0.108 0.000 2.770 77 T HA 0.613 4.968 4.350 0.008 0.000 0.283 77 T C 0.095 174.845 174.700 0.084 0.000 0.988 77 T CA 0.236 62.393 62.100 0.095 0.000 0.957 77 T CB 1.484 70.381 68.868 0.048 0.000 0.930 77 T HN 0.715 nan 8.240 nan 0.000 0.443 78 T N 4.034 118.656 114.554 0.114 0.000 2.771 78 T HA 0.589 4.944 4.350 0.008 0.000 0.291 78 T C 0.627 175.241 174.700 -0.143 0.000 0.954 78 T CA -0.661 61.451 62.100 0.021 0.000 1.045 78 T CB 0.747 69.723 68.868 0.180 0.000 0.917 78 T HN 0.782 nan 8.240 nan 0.000 0.484 79 T N 0.120 114.476 114.554 -0.330 0.000 2.888 79 T HA 0.840 5.195 4.350 0.008 0.000 0.288 79 T C -1.139 173.148 174.700 -0.688 0.000 1.063 79 T CA -0.878 61.045 62.100 -0.295 0.000 1.010 79 T CB 1.167 70.004 68.868 -0.052 0.000 1.214 79 T HN 0.319 nan 8.240 nan 0.000 0.533 80 F N 0.051 120.104 119.950 0.172 0.000 2.581 80 F HA 0.461 4.992 4.527 0.008 0.000 0.311 80 F C 0.299 176.235 175.800 0.225 0.000 1.113 80 F CA -1.058 57.072 58.000 0.217 0.000 0.935 80 F CB 2.235 41.411 39.000 0.294 0.000 1.232 80 F HN 0.546 nan 8.300 nan 0.000 0.445 81 Q N 1.165 121.155 119.800 0.316 0.000 2.394 81 Q HA 0.131 4.476 4.340 0.008 0.000 0.248 81 Q C -1.081 175.103 176.000 0.306 0.000 0.992 81 Q CA -0.516 55.422 55.803 0.226 0.000 0.888 81 Q CB 1.137 29.944 28.738 0.116 0.000 1.257 81 Q HN 0.643 nan 8.270 nan 0.000 0.462 82 Y N 1.425 121.742 120.300 0.028 0.000 2.377 82 Y HA 0.167 4.723 4.550 0.009 0.000 0.330 82 Y C -0.380 175.515 175.900 -0.008 0.000 1.108 82 Y CA 0.353 58.374 58.100 -0.133 0.000 1.308 82 Y CB 0.645 38.867 38.460 -0.397 0.000 1.216 82 Y HN 0.640 nan 8.280 nan 0.000 0.518 83 E N 4.155 123.992 120.200 -0.604 0.000 2.422 83 E HA 0.145 4.500 4.350 0.008 0.000 0.289 83 E C -1.762 174.819 176.600 -0.031 0.000 0.985 83 E CA -0.677 55.485 56.400 -0.397 0.000 0.812 83 E CB 1.017 30.614 29.700 -0.171 0.000 1.226 83 E HN 0.740 nan 8.360 nan 0.000 0.419 84 E N 4.821 124.968 120.200 -0.087 0.000 2.104 84 E HA 0.172 4.527 4.350 0.008 0.000 0.278 84 E C -0.783 176.035 176.600 0.364 0.000 1.127 84 E CA 0.015 56.551 56.400 0.227 0.000 0.897 84 E CB 0.459 30.234 29.700 0.124 0.000 1.043 84 E HN 0.325 nan 8.360 nan 0.000 0.410 85 W N 1.109 122.448 121.300 0.066 0.000 2.959 85 W HA 0.502 5.166 4.660 0.007 0.000 0.358 85 W C -0.901 175.584 176.519 -0.056 0.000 1.228 85 W CA -0.836 56.507 57.345 -0.004 0.000 1.183 85 W CB 0.357 29.806 29.460 -0.018 0.000 1.467 85 W HN 0.257 nan 8.180 nan 0.000 0.578 86 A N 1.036 123.734 122.820 -0.202 0.000 2.208 86 A HA 0.486 4.811 4.320 0.008 0.000 0.209 86 A C 1.339 178.442 177.584 -0.800 0.000 1.161 86 A CA 1.782 53.581 52.037 -0.396 0.000 0.782 86 A CB -1.112 17.807 19.000 -0.135 0.000 0.816 86 A HN 2.180 nan 8.150 nan 0.000 0.477 87 G N -0.420 107.356 108.800 -1.707 0.000 2.632 87 G HA2 -0.126 3.839 3.960 0.008 0.000 0.224 87 G HA3 -0.126 3.839 3.960 0.008 0.000 0.224 87 G C -2.818 171.458 174.900 -1.041 0.000 1.341 87 G CA -0.308 43.686 45.100 -1.843 0.000 0.880 87 G HN 0.465 nan 8.290 nan 0.000 0.566 88 P HA 0.431 nan 4.420 nan 0.000 0.276 88 P C 1.219 178.145 177.300 -0.623 0.000 1.244 88 P CA -0.582 61.901 63.100 -1.027 0.000 0.801 88 P CB 0.870 31.663 31.700 -1.511 0.000 1.006 89 L N 0.652 121.543 121.223 -0.553 0.000 2.156 89 L HA 0.094 4.439 4.340 0.008 0.000 0.208 89 L C 1.047 177.852 176.870 -0.108 0.000 1.095 89 L CA 1.244 55.921 54.840 -0.272 0.000 0.770 89 L CB -0.262 41.382 42.059 -0.692 0.000 0.914 89 L HN 0.329 nan 8.230 nan 0.000 0.439 90 I N -1.693 118.630 120.570 -0.412 0.000 2.656 90 I HA 0.239 4.414 4.170 0.008 0.000 0.292 90 I C -0.643 175.053 176.117 -0.702 0.000 1.144 90 I CA -0.272 60.760 61.300 -0.446 0.000 1.038 90 I CB 2.350 40.021 38.000 -0.547 0.000 1.244 90 I HN -0.255 nan 8.210 nan 0.000 0.420 91 S N 6.732 122.119 115.700 -0.521 0.000 2.571 91 S HA 0.765 5.240 4.470 0.008 0.000 0.284 91 S C -1.119 173.285 174.600 -0.327 0.000 1.128 91 S CA -0.545 57.398 58.200 -0.429 0.000 0.970 91 S CB 1.503 64.566 63.200 -0.228 0.000 1.039 91 S HN 0.643 nan 8.310 nan 0.000 0.485 92 M N 4.070 123.522 119.600 -0.246 0.000 2.446 92 M HA 0.647 5.132 4.480 0.008 0.000 0.294 92 M C -1.377 174.962 176.300 0.066 0.000 1.158 92 M CA -0.181 55.087 55.300 -0.054 0.000 0.899 92 M CB 1.996 34.625 32.600 0.048 0.000 1.687 92 M HN 0.809 nan 8.290 nan 0.000 0.455 93 S N 2.508 118.245 115.700 0.062 0.000 2.565 93 S HA 1.036 5.511 4.470 0.008 0.000 0.269 93 S C -0.691 173.940 174.600 0.052 0.000 1.153 93 S CA -0.044 58.201 58.200 0.076 0.000 0.835 93 S CB 1.951 65.196 63.200 0.076 0.000 1.122 93 S HN 1.461 nan 8.310 nan 0.000 0.462 94 G N 0.318 109.142 108.800 0.040 0.000 2.359 94 G HA2 0.359 4.324 3.960 0.008 0.000 0.314 94 G HA3 0.359 4.324 3.960 0.008 0.000 0.314 94 G C -2.011 172.880 174.900 -0.015 0.000 1.364 94 G CA -0.752 44.361 45.100 0.021 0.000 0.978 94 G HN 0.905 nan 8.290 nan 0.000 0.615 95 E N -0.697 119.475 120.200 -0.046 0.000 2.207 95 E HA 0.603 4.958 4.350 0.008 0.000 0.270 95 E C -0.076 176.438 176.600 -0.144 0.000 0.927 95 E CA -0.769 55.508 56.400 -0.203 0.000 0.799 95 E CB 0.729 30.249 29.700 -0.300 0.000 1.172 95 E HN 0.781 nan 8.360 nan 0.000 0.404 96 H N 1.374 120.454 119.070 0.017 0.000 2.756 96 H HA -0.170 4.389 4.556 0.004 0.000 0.315 96 H C -0.599 174.738 175.328 0.015 0.000 1.210 96 H CA 0.276 56.331 56.048 0.012 0.000 1.150 96 H CB -1.261 28.508 29.762 0.011 0.000 1.463 96 H HN 0.256 nan 8.280 nan 0.000 0.427 97 I N 1.054 121.669 120.570 0.075 0.000 2.385 97 I HA 0.225 4.400 4.170 0.008 0.000 0.294 97 I C 0.867 177.015 176.117 0.051 0.000 0.988 97 I CA -0.042 61.298 61.300 0.066 0.000 1.265 97 I CB 1.659 39.696 38.000 0.062 0.000 1.388 97 I HN 0.130 nan 8.210 nan 0.000 0.480 98 T N 5.693 120.278 114.554 0.053 0.000 2.809 98 T HA 0.471 4.826 4.350 0.008 0.000 0.296 98 T C -0.051 174.682 174.700 0.056 0.000 1.015 98 T CA -0.402 61.722 62.100 0.039 0.000 0.954 98 T CB 1.246 70.134 68.868 0.034 0.000 0.950 98 T HN 0.238 nan 8.240 nan 0.000 0.450 99 V N 4.715 124.669 119.914 0.068 0.000 2.394 99 V HA 0.754 4.879 4.120 0.008 0.000 0.282 99 V C 0.589 176.753 176.094 0.117 0.000 1.031 99 V CA -0.640 61.742 62.300 0.136 0.000 0.881 99 V CB 1.334 33.291 31.823 0.223 0.000 0.982 99 V HN 1.080 nan 8.190 nan 0.000 0.451 100 T N 1.206 115.839 114.554 0.131 0.000 2.778 100 T HA 0.856 5.211 4.350 0.008 0.000 0.293 100 T C -0.226 174.500 174.700 0.044 0.000 1.144 100 T CA -0.493 61.651 62.100 0.074 0.000 1.010 100 T CB 2.073 70.963 68.868 0.036 0.000 1.325 100 T HN 0.967 nan 8.240 nan 0.000 0.515 101 G N -0.442 108.277 108.800 -0.134 0.000 2.617 101 G HA2 0.701 4.666 3.960 0.008 0.000 0.306 101 G HA3 0.701 4.666 3.960 0.008 0.000 0.306 101 G C -0.273 174.509 174.900 -0.196 0.000 1.360 101 G CA -0.501 44.259 45.100 -0.567 0.000 0.983 101 G HN 1.041 nan 8.290 nan 0.000 0.496 102 A N 1.418 124.209 122.820 -0.049 0.000 2.386 102 A HA 0.620 4.945 4.320 0.008 0.000 0.246 102 A C 1.145 178.848 177.584 0.199 0.000 1.089 102 A CA 0.181 52.269 52.037 0.085 0.000 0.790 102 A CB 0.418 19.471 19.000 0.088 0.000 1.042 102 A HN 1.376 nan 8.150 nan 0.000 0.497 103 S N -0.208 115.573 115.700 0.135 0.000 2.546 103 S HA 0.397 4.872 4.470 0.008 0.000 0.290 103 S C 1.452 176.127 174.600 0.126 0.000 1.290 103 S CA 1.124 59.400 58.200 0.126 0.000 1.069 103 S CB -0.336 62.906 63.200 0.070 0.000 0.846 103 S HN 2.442 nan 8.310 nan 0.000 0.495 104 G N 3.268 112.128 108.800 0.099 0.000 2.179 104 G HA2 -0.248 3.717 3.960 0.008 0.000 0.260 104 G HA3 -0.248 3.717 3.960 0.008 0.000 0.260 104 G C 0.217 175.141 174.900 0.040 0.000 0.977 104 G CA 0.519 45.645 45.100 0.044 0.000 0.641 104 G HN 1.267 nan 8.290 nan 0.000 0.533 105 H N -0.236 118.870 119.070 0.060 0.000 2.745 105 H HA 0.642 5.204 4.556 0.009 0.000 0.373 105 H C -0.419 174.950 175.328 0.068 0.000 1.226 105 H CA 0.504 56.604 56.048 0.086 0.000 1.435 105 H CB 1.522 31.369 29.762 0.142 0.000 1.461 105 H HN 0.797 nan 8.280 nan 0.000 0.616 106 L N 1.981 123.147 121.223 -0.095 0.000 2.549 106 L HA 0.386 4.731 4.340 0.008 0.000 0.259 106 L C -1.630 175.280 176.870 0.067 0.000 0.934 106 L CA -0.442 54.310 54.840 -0.146 0.000 0.865 106 L CB 1.641 43.642 42.059 -0.096 0.000 1.352 106 L HN 0.709 nan 8.230 nan 0.000 0.410 107 I N 4.445 125.055 120.570 0.067 0.000 2.371 107 I HA 0.371 4.546 4.170 0.008 0.000 0.282 107 I C -0.378 175.799 176.117 0.100 0.000 1.031 107 I CA -0.368 61.027 61.300 0.159 0.000 1.180 107 I CB 1.042 39.163 38.000 0.202 0.000 1.336 107 I HN 0.524 nan 8.210 nan 0.000 0.467 108 N N 5.498 124.279 118.700 0.135 0.000 2.485 108 N HA 0.183 4.928 4.740 0.008 0.000 0.243 108 N C 0.404 176.049 175.510 0.225 0.000 0.987 108 N CA -0.392 52.717 53.050 0.097 0.000 0.940 108 N CB 1.256 39.777 38.487 0.057 0.000 1.122 108 N HN 0.577 nan 8.380 nan 0.000 0.509 109 C N 1.143 120.516 119.300 0.121 0.000 2.539 109 C HA 0.063 4.528 4.460 0.008 0.000 0.268 109 C C 0.778 175.869 174.990 0.169 0.000 1.395 109 C CA -0.335 58.771 59.018 0.147 0.000 1.757 109 C CB -1.351 26.237 27.740 -0.252 0.000 1.851 109 C HN 0.791 nan 8.230 nan 0.000 0.545 110 D N 0.537 120.963 120.400 0.043 0.000 2.740 110 D HA -0.132 4.513 4.640 0.008 0.000 0.231 110 D C 1.159 177.397 176.300 -0.102 0.000 1.194 110 D CA 0.771 54.746 54.000 -0.041 0.000 0.673 110 D CB -1.049 39.762 40.800 0.017 0.000 0.995 110 D HN 0.545 nan 8.370 nan 0.000 0.411 111 G N 0.398 108.962 108.800 -0.393 0.000 2.509 111 G HA2 -0.002 3.963 3.960 0.008 0.000 0.218 111 G HA3 -0.002 3.963 3.960 0.008 0.000 0.218 111 G C 1.624 175.718 174.900 -1.344 0.000 1.124 111 G CA 0.888 45.576 45.100 -0.686 0.000 0.776 111 G HN 0.668 nan 8.290 nan 0.000 0.547 112 A N 0.853 122.857 122.820 -1.360 0.000 2.076 112 A HA -0.023 4.302 4.320 0.008 0.000 0.220 112 A C 2.369 179.765 177.584 -0.312 0.000 1.160 112 A CA 1.294 52.906 52.037 -0.708 0.000 0.653 112 A CB -0.331 18.516 19.000 -0.255 0.000 0.801 112 A HN 0.399 nan 8.150 nan 0.000 0.455 113 R N -1.471 118.820 120.500 -0.348 0.000 2.152 113 R HA -0.123 4.222 4.340 0.008 0.000 0.232 113 R C 1.762 177.837 176.300 -0.374 0.000 1.117 113 R CA 1.422 57.207 56.100 -0.525 0.000 0.981 113 R CB -0.136 29.653 30.300 -0.852 0.000 0.870 113 R HN 0.795 nan 8.270 nan 0.000 0.451 114 W N -0.654 120.605 121.300 -0.069 0.000 2.630 114 W HA 0.071 4.736 4.660 0.009 0.000 0.275 114 W C 0.079 176.688 176.519 0.150 0.000 1.192 114 W CA -0.703 56.710 57.345 0.114 0.000 1.410 114 W CB -0.284 29.222 29.460 0.077 0.000 1.075 114 W HN -0.018 nan 8.180 nan 0.000 0.581 115 W N 3.895 125.374 121.300 0.298 0.000 2.476 115 W HA -0.028 4.637 4.660 0.008 0.000 0.338 115 W C 0.685 177.278 176.519 0.123 0.000 1.328 115 W CA 0.342 57.781 57.345 0.157 0.000 1.300 115 W CB -0.513 28.994 29.460 0.079 0.000 1.252 115 W HN 0.156 nan 8.180 nan 0.000 0.568 116 D N -0.127 120.483 120.400 0.351 0.000 2.602 116 D HA 0.185 4.830 4.640 0.008 0.000 0.265 116 D C 1.356 177.777 176.300 0.202 0.000 1.454 116 D CA -0.020 54.118 54.000 0.231 0.000 0.795 116 D CB -0.129 40.790 40.800 0.199 0.000 1.140 116 D HN 0.555 nan 8.370 nan 0.000 0.486 117 G N 1.039 109.981 108.800 0.237 0.000 2.168 117 G HA2 -0.386 3.579 3.960 0.008 0.000 0.263 117 G HA3 -0.386 3.579 3.960 0.008 0.000 0.263 117 G C 0.867 175.940 174.900 0.289 0.000 0.977 117 G CA 0.756 46.047 45.100 0.318 0.000 0.659 117 G HN 0.476 nan 8.290 nan 0.000 0.533 118 K N -0.499 120.032 120.400 0.218 0.000 2.412 118 K HA 0.440 4.765 4.320 0.008 0.000 0.202 118 K C 2.079 178.750 176.600 0.118 0.000 1.102 118 K CA 0.492 56.850 56.287 0.118 0.000 1.027 118 K CB 0.786 33.348 32.500 0.103 0.000 0.931 118 K HN 1.056 nan 8.250 nan 0.000 0.557 119 G N 2.010 110.923 108.800 0.187 0.000 2.646 119 G HA2 -0.485 3.480 3.960 0.008 0.000 0.324 119 G HA3 -0.485 3.480 3.960 0.008 0.000 0.324 119 G C 1.223 176.183 174.900 0.100 0.000 1.195 119 G CA 1.698 46.889 45.100 0.152 0.000 0.976 119 G HN 0.332 nan 8.290 nan 0.000 0.546 120 T N -1.200 113.393 114.554 0.064 0.000 3.072 120 T HA 0.409 4.764 4.350 0.008 0.000 0.266 120 T C 1.356 176.087 174.700 0.051 0.000 1.127 120 T CA 1.787 63.914 62.100 0.044 0.000 1.107 120 T CB -0.069 68.818 68.868 0.031 0.000 0.910 120 T HN 0.685 nan 8.240 nan 0.000 0.513 121 S N -0.293 115.444 115.700 0.061 0.000 2.758 121 S HA 0.702 5.177 4.470 0.008 0.000 0.292 121 S C 1.069 175.721 174.600 0.086 0.000 1.131 121 S CA -0.177 58.060 58.200 0.062 0.000 0.997 121 S CB 0.992 64.220 63.200 0.047 0.000 1.111 121 S HN 0.900 nan 8.310 nan 0.000 0.552 122 G N 1.405 110.255 108.800 0.083 0.000 2.528 122 G HA2 -0.226 3.739 3.960 0.008 0.000 0.262 122 G HA3 -0.226 3.739 3.960 0.008 0.000 0.262 122 G C -0.743 174.229 174.900 0.121 0.000 1.200 122 G CA -0.245 44.916 45.100 0.102 0.000 0.951 122 G HN 0.710 nan 8.290 nan 0.000 0.566 123 K N 1.096 121.591 120.400 0.159 0.000 2.485 123 K HA 0.173 4.498 4.320 0.008 0.000 0.277 123 K C 0.268 176.984 176.600 0.194 0.000 0.990 123 K CA 0.062 56.466 56.287 0.197 0.000 0.994 123 K CB 0.301 32.969 32.500 0.280 0.000 0.906 123 K HN 0.267 nan 8.250 nan 0.000 0.488 124 K N 3.700 124.208 120.400 0.179 0.000 2.349 124 K HA 0.097 4.422 4.320 0.008 0.000 0.288 124 K C -0.242 176.440 176.600 0.137 0.000 1.058 124 K CA 0.259 56.622 56.287 0.126 0.000 0.953 124 K CB 0.574 33.144 32.500 0.117 0.000 0.997 124 K HN 0.418 nan 8.250 nan 0.000 0.477 125 K N 4.141 124.528 120.400 -0.022 0.000 2.221 125 K HA 0.350 4.675 4.320 0.008 0.000 0.258 125 K C -2.411 173.875 176.600 -0.523 0.000 0.944 125 K CA -1.937 54.168 56.287 -0.304 0.000 0.823 125 K CB 1.722 34.124 32.500 -0.163 0.000 1.113 125 K HN 0.311 nan 8.250 nan 0.000 0.431 126 P HA 0.097 nan 4.420 nan 0.000 0.281 126 P C -0.928 175.954 177.300 -0.697 0.000 1.252 126 P CA -0.333 62.185 63.100 -0.970 0.000 0.778 126 P CB 0.828 31.718 31.700 -1.351 0.000 0.895 127 K N 2.174 122.246 120.400 -0.547 0.000 2.319 127 K HA 0.047 4.372 4.320 0.008 0.000 0.265 127 K C 0.853 177.220 176.600 -0.389 0.000 1.000 127 K CA -0.146 55.947 56.287 -0.323 0.000 0.943 127 K CB 0.207 32.641 32.500 -0.110 0.000 0.950 127 K HN 0.377 nan 8.250 nan 0.000 0.485 128 F N 2.314 122.020 119.950 -0.406 0.000 2.074 128 F HA 0.098 4.630 4.527 0.010 0.000 0.290 128 F C 0.244 175.851 175.800 -0.322 0.000 1.118 128 F CA 0.785 58.519 58.000 -0.444 0.000 1.199 128 F CB 0.156 38.895 39.000 -0.435 0.000 1.012 128 F HN 0.378 nan 8.300 nan 0.000 0.472 129 F N 0.858 120.291 119.950 -0.863 0.000 2.539 129 F HA 0.366 4.897 4.527 0.007 0.000 0.328 129 F C -1.718 173.999 175.800 -0.138 0.000 1.148 129 F CA -1.395 56.121 58.000 -0.806 0.000 0.940 129 F CB 0.572 38.839 39.000 -1.221 0.000 1.194 129 F HN -0.192 nan 8.300 nan 0.000 0.438 130 Y N 4.705 124.834 120.300 -0.285 0.000 2.425 130 Y HA 0.537 5.092 4.550 0.008 0.000 0.347 130 Y C 0.386 176.247 175.900 -0.064 0.000 0.976 130 Y CA -1.536 56.332 58.100 -0.387 0.000 1.190 130 Y CB 1.153 39.148 38.460 -0.775 0.000 1.136 130 Y HN 0.666 nan 8.280 nan 0.000 0.517 131 A N 5.170 128.259 122.820 0.449 0.000 3.173 131 A HA 0.323 4.648 4.320 0.008 0.000 0.304 131 A C -0.606 177.259 177.584 0.467 0.000 1.318 131 A CA -0.515 51.857 52.037 0.558 0.000 1.069 131 A CB -0.940 18.487 19.000 0.711 0.000 1.147 131 A HN 0.868 nan 8.150 nan 0.000 0.547 132 H N -0.072 119.110 119.070 0.186 0.000 2.597 132 H HA 0.437 4.997 4.556 0.008 0.000 0.303 132 H C 1.168 176.544 175.328 0.079 0.000 1.057 132 H CA -0.007 56.093 56.048 0.086 0.000 1.261 132 H CB 1.228 31.002 29.762 0.019 0.000 1.397 132 H HN 0.834 nan 8.280 nan 0.000 0.461 133 G N 3.247 112.153 108.800 0.176 0.000 2.143 133 G HA2 -0.277 3.688 3.960 0.008 0.000 0.248 133 G HA3 -0.277 3.688 3.960 0.008 0.000 0.248 133 G C -0.039 174.914 174.900 0.088 0.000 0.991 133 G CA -0.258 44.903 45.100 0.102 0.000 0.689 133 G HN 0.500 nan 8.290 nan 0.000 0.522 134 L N 2.193 123.488 121.223 0.120 0.000 2.422 134 L HA 0.481 4.826 4.340 0.008 0.000 0.256 134 L C -0.307 176.584 176.870 0.035 0.000 1.202 134 L CA -1.083 53.813 54.840 0.093 0.000 1.119 134 L CB 0.015 42.172 42.059 0.162 0.000 1.383 134 L HN 0.125 nan 8.230 nan 0.000 0.411 135 D N 1.732 122.126 120.400 -0.011 0.000 2.264 135 D HA 0.222 4.867 4.640 0.008 0.000 0.249 135 D C 0.638 176.865 176.300 -0.122 0.000 1.070 135 D CA -0.088 53.880 54.000 -0.054 0.000 0.912 135 D CB 1.400 42.161 40.800 -0.065 0.000 1.193 135 D HN 0.338 nan 8.370 nan 0.000 0.427 136 S N 0.139 115.781 115.700 -0.095 0.000 3.559 136 S HA -0.144 4.331 4.470 0.008 0.000 0.369 136 S C -0.098 174.471 174.600 -0.052 0.000 0.987 136 S CA 0.609 58.761 58.200 -0.081 0.000 1.187 136 S CB -0.934 62.171 63.200 -0.159 0.000 0.914 136 S HN 0.457 nan 8.310 nan 0.000 0.480 137 S N 0.485 116.151 115.700 -0.056 0.000 2.671 137 S HA 0.853 5.328 4.470 0.008 0.000 0.299 137 S C -0.119 174.417 174.600 -0.107 0.000 1.116 137 S CA -0.344 57.826 58.200 -0.050 0.000 0.912 137 S CB 2.228 65.403 63.200 -0.041 0.000 1.130 137 S HN 0.688 nan 8.310 nan 0.000 0.501 138 S N 0.314 115.952 115.700 -0.104 0.000 2.548 138 S HA 0.790 5.265 4.470 0.008 0.000 0.286 138 S C -1.154 173.342 174.600 -0.173 0.000 1.098 138 S CA -0.754 57.347 58.200 -0.165 0.000 0.930 138 S CB 0.763 63.913 63.200 -0.084 0.000 1.070 138 S HN 0.583 nan 8.310 nan 0.000 0.480 139 I N 2.114 122.516 120.570 -0.281 0.000 2.468 139 I HA 0.397 4.572 4.170 0.008 0.000 0.285 139 I C -0.822 175.238 176.117 -0.096 0.000 1.039 139 I CA -0.278 60.912 61.300 -0.184 0.000 1.074 139 I CB 2.214 40.001 38.000 -0.355 0.000 1.228 139 I HN 0.687 nan 8.210 nan 0.000 0.436 140 T N 3.484 118.034 114.554 -0.006 0.000 2.861 140 T HA 0.482 4.837 4.350 0.008 0.000 0.287 140 T C 0.768 175.507 174.700 0.067 0.000 1.003 140 T CA -0.042 62.070 62.100 0.019 0.000 0.977 140 T CB 1.801 70.674 68.868 0.008 0.000 0.996 140 T HN 0.966 nan 8.240 nan 0.000 0.448 141 G N 2.326 111.177 108.800 0.086 0.000 2.166 141 G HA2 -0.233 3.732 3.960 0.008 0.000 0.260 141 G HA3 -0.233 3.732 3.960 0.008 0.000 0.260 141 G C 0.191 175.239 174.900 0.246 0.000 0.986 141 G CA -0.092 45.090 45.100 0.136 0.000 0.683 141 G HN 0.698 nan 8.290 nan 0.000 0.527 142 L N 0.457 121.823 121.223 0.238 0.000 2.490 142 L HA 0.187 4.532 4.340 0.008 0.000 0.274 142 L C 0.030 177.082 176.870 0.303 0.000 1.201 142 L CA -0.132 54.929 54.840 0.369 0.000 0.869 142 L CB 0.335 42.561 42.059 0.278 0.000 1.123 142 L HN 0.098 nan 8.230 nan 0.000 0.484 143 N N 4.690 123.531 118.700 0.236 0.000 2.501 143 N HA 0.409 5.154 4.740 0.008 0.000 0.245 143 N C -0.669 174.826 175.510 -0.026 0.000 0.974 143 N CA -0.420 52.604 53.050 -0.044 0.000 0.941 143 N CB 1.764 40.053 38.487 -0.331 0.000 1.122 143 N HN 0.302 nan 8.380 nan 0.000 0.507 144 I N 1.060 121.636 120.570 0.009 0.000 2.412 144 I HA 0.395 4.570 4.170 0.008 0.000 0.296 144 I C 0.397 176.451 176.117 -0.105 0.000 0.987 144 I CA -0.636 60.608 61.300 -0.093 0.000 1.180 144 I CB 1.575 39.476 38.000 -0.165 0.000 1.340 144 I HN 0.257 nan 8.210 nan 0.000 0.455 145 K N 5.315 125.629 120.400 -0.142 0.000 2.443 145 K HA 0.355 4.680 4.320 0.008 0.000 0.252 145 K C -0.706 175.844 176.600 -0.085 0.000 0.933 145 K CA -0.426 55.817 56.287 -0.073 0.000 0.792 145 K CB 0.954 33.431 32.500 -0.039 0.000 1.185 145 K HN 0.550 nan 8.250 nan 0.000 0.425 146 N N 2.176 120.885 118.700 0.015 0.000 2.671 146 N HA -0.152 4.593 4.740 0.008 0.000 0.261 146 N C -0.936 174.558 175.510 -0.027 0.000 1.053 146 N CA 1.516 54.638 53.050 0.120 0.000 0.732 146 N CB -1.329 37.162 38.487 0.007 0.000 0.887 146 N HN 0.857 nan 8.380 nan 0.000 0.546 147 T N -2.020 112.495 114.554 -0.064 0.000 2.916 147 T HA 0.259 4.614 4.350 0.008 0.000 0.303 147 T C -0.854 173.855 174.700 0.015 0.000 1.025 147 T CA -1.226 60.742 62.100 -0.219 0.000 1.142 147 T CB 1.779 70.469 68.868 -0.297 0.000 0.947 147 T HN 0.012 nan 8.240 nan 0.000 0.544 148 P HA 0.055 nan 4.420 nan 0.000 0.220 148 P C 0.426 177.788 177.300 0.103 0.000 1.148 148 P CA 0.484 63.485 63.100 -0.165 0.000 0.803 148 P CB 0.180 31.369 31.700 -0.852 0.000 0.782 149 L N -3.133 118.051 121.223 -0.064 0.000 3.223 149 L HA 0.416 4.761 4.340 0.008 0.000 0.228 149 L C -0.348 176.486 176.870 -0.059 0.000 1.946 149 L CA -0.902 53.914 54.840 -0.040 0.000 1.946 149 L CB -0.353 41.635 42.059 -0.119 0.000 1.990 149 L HN -0.366 nan 8.230 nan 0.000 0.553 150 M N 0.647 120.208 119.600 -0.065 0.000 2.245 150 M HA 0.374 4.859 4.480 0.008 0.000 0.330 150 M C 0.812 177.078 176.300 -0.057 0.000 1.098 150 M CA 1.020 56.289 55.300 -0.052 0.000 1.172 150 M CB 0.455 33.046 32.600 -0.015 0.000 1.467 150 M HN 0.567 nan 8.290 nan 0.000 0.454 151 A N 2.066 124.834 122.820 -0.087 0.000 2.109 151 A HA 0.349 4.674 4.320 0.008 0.000 0.220 151 A C 0.076 177.550 177.584 -0.183 0.000 1.613 151 A CA 0.492 52.449 52.037 -0.133 0.000 0.620 151 A CB -0.253 18.597 19.000 -0.251 0.000 1.212 151 A HN 0.619 nan 8.150 nan 0.000 0.508 152 F N 0.619 120.515 119.950 -0.091 0.000 2.405 152 F HA 0.498 5.030 4.527 0.008 0.000 0.355 152 F C 0.701 176.532 175.800 0.051 0.000 1.121 152 F CA -0.188 57.784 58.000 -0.046 0.000 1.112 152 F CB 1.645 40.455 39.000 -0.317 0.000 1.126 152 F HN 0.104 nan 8.300 nan 0.000 0.481 153 S N 3.825 119.727 115.700 0.338 0.000 2.420 153 S HA 0.599 5.074 4.470 0.008 0.000 0.313 153 S C -0.854 173.982 174.600 0.393 0.000 1.079 153 S CA -0.586 57.787 58.200 0.288 0.000 1.104 153 S CB 0.255 63.588 63.200 0.222 0.000 0.969 153 S HN 0.359 nan 8.310 nan 0.000 0.471 154 V N 6.615 126.716 119.914 0.311 0.000 2.350 154 V HA 0.494 4.619 4.120 0.008 0.000 0.276 154 V C -0.102 176.105 176.094 0.188 0.000 1.028 154 V CA -0.390 62.109 62.300 0.332 0.000 0.860 154 V CB 1.287 33.290 31.823 0.301 0.000 0.990 154 V HN 0.866 nan 8.190 nan 0.000 0.453 155 Q N 3.874 123.785 119.800 0.184 0.000 3.662 155 Q HA 0.664 5.009 4.340 0.008 0.000 0.237 155 Q C -0.600 175.444 176.000 0.073 0.000 0.895 155 Q CA -0.079 55.722 55.803 -0.005 0.000 0.767 155 Q CB 2.118 30.654 28.738 -0.336 0.000 1.469 155 Q HN 0.889 nan 8.270 nan 0.000 0.424 156 A N 1.553 124.435 122.820 0.104 0.000 2.602 156 A HA 0.778 5.103 4.320 0.008 0.000 0.290 156 A C -1.424 176.201 177.584 0.068 0.000 1.114 156 A CA -0.804 51.291 52.037 0.096 0.000 0.683 156 A CB 1.468 20.552 19.000 0.140 0.000 1.281 156 A HN 0.332 nan 8.150 nan 0.000 0.416 157 N N 1.023 119.747 118.700 0.041 0.000 2.314 157 N HA 0.475 5.220 4.740 0.008 0.000 0.304 157 N C -1.007 174.512 175.510 0.016 0.000 1.073 157 N CA 0.147 53.213 53.050 0.027 0.000 0.822 157 N CB 1.664 40.158 38.487 0.011 0.000 1.280 157 N HN 0.781 nan 8.380 nan 0.000 0.489 158 D N 0.632 121.046 120.400 0.023 0.000 2.689 158 D HA -0.210 4.435 4.640 0.008 0.000 0.237 158 D C -0.863 175.437 176.300 -0.000 0.000 1.148 158 D CA 0.549 54.559 54.000 0.017 0.000 0.656 158 D CB -1.069 39.734 40.800 0.006 0.000 1.050 158 D HN 0.588 nan 8.370 nan 0.000 0.426 159 I N 0.127 120.703 120.570 0.009 0.000 2.412 159 I HA 0.464 4.639 4.170 0.008 0.000 0.296 159 I C -0.296 175.769 176.117 -0.085 0.000 0.987 159 I CA -0.316 60.947 61.300 -0.062 0.000 1.180 159 I CB 1.421 39.404 38.000 -0.029 0.000 1.340 159 I HN 0.004 nan 8.210 nan 0.000 0.455 160 T N 7.043 121.455 114.554 -0.236 0.000 2.848 160 T HA 0.517 4.872 4.350 0.008 0.000 0.285 160 T C -1.004 173.440 174.700 -0.427 0.000 0.995 160 T CA -0.174 61.812 62.100 -0.189 0.000 0.970 160 T CB 0.876 69.691 68.868 -0.088 0.000 0.976 160 T HN 0.239 nan 8.240 nan 0.000 0.441 161 F N 1.924 121.758 119.950 -0.193 0.000 2.445 161 F HA 0.462 4.995 4.527 0.009 0.000 0.348 161 F C 0.650 176.307 175.800 -0.240 0.000 1.125 161 F CA -0.682 57.174 58.000 -0.239 0.000 0.983 161 F CB 1.740 40.534 39.000 -0.344 0.000 1.198 161 F HN 0.365 nan 8.300 nan 0.000 0.436 162 T N 2.665 117.199 114.554 -0.034 0.000 2.807 162 T HA 0.258 4.613 4.350 0.008 0.000 0.279 162 T C -0.534 174.157 174.700 -0.014 0.000 0.993 162 T CA -0.715 61.348 62.100 -0.062 0.000 0.970 162 T CB 1.200 70.033 68.868 -0.059 0.000 0.950 162 T HN 0.543 nan 8.240 nan 0.000 0.441 163 D N 0.905 121.290 120.400 -0.025 0.000 2.751 163 D HA -0.128 4.517 4.640 0.008 0.000 0.233 163 D C -0.131 176.219 176.300 0.083 0.000 1.149 163 D CA 0.545 54.560 54.000 0.024 0.000 0.682 163 D CB -1.301 39.513 40.800 0.023 0.000 1.068 163 D HN 0.279 nan 8.370 nan 0.000 0.429 164 V N 0.625 120.608 119.914 0.115 0.000 2.498 164 V HA 0.288 4.413 4.120 0.008 0.000 0.279 164 V C 0.944 177.183 176.094 0.243 0.000 1.048 164 V CA 0.152 62.566 62.300 0.190 0.000 0.967 164 V CB 1.919 33.874 31.823 0.219 0.000 0.988 164 V HN 0.074 nan 8.190 nan 0.000 0.473 165 T N 6.770 121.459 114.554 0.225 0.000 2.779 165 T HA 0.610 4.965 4.350 0.008 0.000 0.280 165 T C -0.241 174.607 174.700 0.248 0.000 0.987 165 T CA -0.114 62.143 62.100 0.261 0.000 0.966 165 T CB 0.756 69.672 68.868 0.080 0.000 0.933 165 T HN 0.402 nan 8.240 nan 0.000 0.442 166 I N 4.055 124.821 120.570 0.327 0.000 2.428 166 I HA 0.289 4.464 4.170 0.008 0.000 0.279 166 I C -0.024 176.269 176.117 0.292 0.000 1.040 166 I CA -0.807 60.612 61.300 0.198 0.000 1.171 166 I CB 0.859 38.918 38.000 0.098 0.000 1.312 166 I HN 0.430 nan 8.210 nan 0.000 0.470 167 N N 4.793 123.625 118.700 0.220 0.000 2.558 167 N HA 0.175 4.920 4.740 0.008 0.000 0.233 167 N C -0.194 175.397 175.510 0.135 0.000 1.038 167 N CA -0.070 53.140 53.050 0.267 0.000 0.934 167 N CB 0.314 38.876 38.487 0.125 0.000 1.175 167 N HN 0.338 nan 8.380 nan 0.000 0.512 168 N N 1.893 120.660 118.700 0.111 0.000 2.328 168 N HA 0.259 5.004 4.740 0.008 0.000 0.247 168 N C 1.087 176.502 175.510 -0.158 0.000 1.165 168 N CA -0.020 53.060 53.050 0.051 0.000 0.873 168 N CB 0.667 39.163 38.487 0.015 0.000 1.125 168 N HN 0.581 nan 8.380 nan 0.000 0.513 169 A N 0.399 123.029 122.820 -0.316 0.000 1.927 169 A HA -0.220 4.105 4.320 0.008 0.000 0.220 169 A C 1.621 178.980 177.584 -0.375 0.000 1.185 169 A CA 1.749 53.297 52.037 -0.814 0.000 0.639 169 A CB -0.295 18.349 19.000 -0.594 0.000 0.820 169 A HN 0.188 nan 8.150 nan 0.000 0.451 170 D N -0.456 119.883 120.400 -0.102 0.000 2.221 170 D HA -0.086 4.559 4.640 0.008 0.000 0.204 170 D C 1.965 178.216 176.300 -0.082 0.000 0.982 170 D CA 1.279 55.305 54.000 0.045 0.000 0.857 170 D CB -0.706 40.258 40.800 0.273 0.000 0.934 170 D HN 0.487 nan 8.370 nan 0.000 0.475 171 G N 0.629 109.120 108.800 -0.514 0.000 2.470 171 G HA2 -0.238 3.727 3.960 0.008 0.000 0.220 171 G HA3 -0.238 3.727 3.960 0.008 0.000 0.220 171 G C 1.252 175.757 174.900 -0.659 0.000 1.121 171 G CA 0.518 44.866 45.100 -1.254 0.000 0.766 171 G HN 0.138 nan 8.290 nan 0.000 0.553 172 D N 0.252 120.429 120.400 -0.373 0.000 2.144 172 D HA -0.081 4.564 4.640 0.008 0.000 0.199 172 D C 2.769 178.971 176.300 -0.163 0.000 0.984 172 D CA 1.801 55.670 54.000 -0.218 0.000 0.834 172 D CB -0.176 40.577 40.800 -0.079 0.000 0.955 172 D HN 0.509 nan 8.370 nan 0.000 0.465 173 T N -3.489 110.992 114.554 -0.121 0.000 3.010 173 T HA 0.163 4.518 4.350 0.008 0.000 0.257 173 T C 1.302 175.993 174.700 -0.015 0.000 1.020 173 T CA -0.195 61.875 62.100 -0.050 0.000 0.938 173 T CB 0.266 69.126 68.868 -0.012 0.000 1.049 173 T HN -0.042 nan 8.240 nan 0.000 0.522 174 Q N 0.768 120.561 119.800 -0.013 0.000 2.188 174 Q HA 0.430 4.775 4.340 0.008 0.000 0.212 174 Q C 0.994 177.075 176.000 0.134 0.000 0.846 174 Q CA 0.001 55.887 55.803 0.140 0.000 0.989 174 Q CB 0.643 29.606 28.738 0.376 0.000 1.114 174 Q HN 0.696 nan 8.270 nan 0.000 0.488 175 G N 0.356 109.102 108.800 -0.091 0.000 2.137 175 G HA2 -0.227 3.738 3.960 0.008 0.000 0.237 175 G HA3 -0.227 3.738 3.960 0.008 0.000 0.237 175 G C 0.289 174.962 174.900 -0.379 0.000 1.002 175 G CA -0.269 44.762 45.100 -0.115 0.000 0.702 175 G HN 0.479 nan 8.290 nan 0.000 0.515 176 G N -0.409 107.824 108.800 -0.944 0.000 2.406 176 G HA2 0.530 4.495 3.960 0.008 0.000 0.251 176 G HA3 0.530 4.495 3.960 0.008 0.000 0.251 176 G C -0.368 173.961 174.900 -0.952 0.000 1.271 176 G CA -0.015 44.274 45.100 -1.352 0.000 0.859 176 G HN 0.488 nan 8.290 nan 0.000 0.540 177 H N 0.284 119.172 119.070 -0.302 0.000 3.046 177 H HA 0.180 4.741 4.556 0.008 0.000 0.361 177 H C 0.417 175.672 175.328 -0.122 0.000 1.235 177 H CA -0.689 55.260 56.048 -0.164 0.000 1.146 177 H CB 1.427 31.147 29.762 -0.069 0.000 1.859 177 H HN 0.766 nan 8.280 nan 0.000 0.548 178 N N -0.169 118.535 118.700 0.006 0.000 2.735 178 N HA -0.179 4.566 4.740 0.008 0.000 0.248 178 N C -0.279 175.193 175.510 -0.062 0.000 1.083 178 N CA 1.037 54.065 53.050 -0.036 0.000 0.703 178 N CB -0.828 37.669 38.487 0.017 0.000 1.005 178 N HN 0.620 nan 8.380 nan 0.000 0.550 179 T N -2.911 111.575 114.554 -0.114 0.000 3.256 179 T HA 0.203 4.558 4.350 0.008 0.000 0.237 179 T C -0.155 174.480 174.700 -0.108 0.000 0.908 179 T CA -0.770 61.271 62.100 -0.098 0.000 0.966 179 T CB -0.036 68.757 68.868 -0.125 0.000 1.134 179 T HN 0.030 nan 8.240 nan 0.000 0.573 180 D N 1.603 121.946 120.400 -0.095 0.000 2.571 180 D HA 0.293 4.938 4.640 0.008 0.000 0.231 180 D C 1.258 177.508 176.300 -0.084 0.000 1.133 180 D CA 0.260 54.214 54.000 -0.077 0.000 0.862 180 D CB 0.635 41.412 40.800 -0.038 0.000 1.179 180 D HN 0.402 nan 8.370 nan 0.000 0.474 181 A N 2.203 124.975 122.820 -0.080 0.000 1.850 181 A HA 0.080 4.405 4.320 0.008 0.000 0.212 181 A C 0.344 177.659 177.584 -0.449 0.000 1.208 181 A CA 0.698 52.602 52.037 -0.222 0.000 0.609 181 A CB 0.032 18.983 19.000 -0.082 0.000 0.860 181 A HN 0.468 nan 8.150 nan 0.000 0.448 182 F N 0.784 120.767 119.950 0.056 0.000 2.553 182 F HA 0.373 4.904 4.527 0.008 0.000 0.335 182 F C -1.200 174.602 175.800 0.004 0.000 1.148 182 F CA -1.114 56.892 58.000 0.010 0.000 0.963 182 F CB 1.710 40.666 39.000 -0.073 0.000 1.217 182 F HN 0.011 nan 8.300 nan 0.000 0.441 183 D N 3.491 123.989 120.400 0.164 0.000 2.303 183 D HA 0.468 5.113 4.640 0.008 0.000 0.236 183 D C -0.695 175.672 176.300 0.111 0.000 1.068 183 D CA -0.068 53.994 54.000 0.103 0.000 0.830 183 D CB 2.657 43.499 40.800 0.070 0.000 1.109 183 D HN 0.133 nan 8.370 nan 0.000 0.496 184 V N 1.414 121.373 119.914 0.076 0.000 2.448 184 V HA 0.836 4.961 4.120 0.008 0.000 0.295 184 V C 0.568 176.677 176.094 0.026 0.000 1.025 184 V CA -0.639 61.701 62.300 0.067 0.000 0.859 184 V CB 1.915 33.776 31.823 0.063 0.000 0.988 184 V HN 0.652 nan 8.190 nan 0.000 0.431 185 G N 2.156 110.963 108.800 0.011 0.000 2.733 185 G HA2 0.489 4.454 3.960 0.008 0.000 0.297 185 G HA3 0.489 4.454 3.960 0.008 0.000 0.297 185 G C -0.478 174.403 174.900 -0.031 0.000 1.422 185 G CA -0.694 44.394 45.100 -0.020 0.000 0.942 185 G HN 0.572 nan 8.290 nan 0.000 0.510 186 N N -0.374 118.309 118.700 -0.029 0.000 2.705 186 N HA -0.171 4.574 4.740 0.008 0.000 0.255 186 N C -0.331 175.172 175.510 -0.013 0.000 1.008 186 N CA 1.638 54.670 53.050 -0.030 0.000 0.742 186 N CB -0.753 37.699 38.487 -0.059 0.000 0.906 186 N HN 0.512 nan 8.380 nan 0.000 0.541 187 S N -0.232 115.474 115.700 0.009 0.000 2.547 187 S HA 0.589 5.064 4.470 0.008 0.000 0.281 187 S C -0.070 174.548 174.600 0.030 0.000 1.118 187 S CA -0.668 57.551 58.200 0.031 0.000 0.947 187 S CB 3.173 66.410 63.200 0.062 0.000 1.053 187 S HN 0.060 nan 8.310 nan 0.000 0.482 188 V N 1.958 121.891 119.914 0.030 0.000 2.376 188 V HA 0.793 4.918 4.120 0.008 0.000 0.287 188 V C 0.386 176.500 176.094 0.034 0.000 1.015 188 V CA -0.131 62.185 62.300 0.026 0.000 0.834 188 V CB 0.716 32.548 31.823 0.015 0.000 1.001 188 V HN 1.305 nan 8.190 nan 0.000 0.428 189 G N 4.097 112.922 108.800 0.042 0.000 2.884 189 G HA2 -0.052 3.913 3.960 0.008 0.000 0.261 189 G HA3 -0.052 3.913 3.960 0.008 0.000 0.261 189 G C -0.858 174.088 174.900 0.077 0.000 1.025 189 G CA -0.239 44.892 45.100 0.052 0.000 1.228 189 G HN 0.845 nan 8.290 nan 0.000 0.558 190 V N 3.301 123.276 119.914 0.102 0.000 2.531 190 V HA 0.604 4.729 4.120 0.008 0.000 0.301 190 V C -0.358 175.824 176.094 0.147 0.000 1.034 190 V CA -1.334 61.044 62.300 0.130 0.000 0.865 190 V CB 2.032 33.933 31.823 0.129 0.000 0.995 190 V HN 0.634 nan 8.190 nan 0.000 0.424 191 N N 5.254 124.034 118.700 0.134 0.000 2.399 191 N HA 0.611 5.356 4.740 0.008 0.000 0.280 191 N C -1.105 174.365 175.510 -0.068 0.000 1.008 191 N CA -0.286 52.824 53.050 0.101 0.000 0.894 191 N CB 2.804 41.401 38.487 0.183 0.000 1.273 191 N HN 0.544 nan 8.380 nan 0.000 0.486 192 I N 3.457 123.840 120.570 -0.311 0.000 2.437 192 I HA 0.403 4.578 4.170 0.008 0.000 0.279 192 I C -0.373 175.282 176.117 -0.770 0.000 1.028 192 I CA -0.426 60.532 61.300 -0.569 0.000 1.142 192 I CB 1.084 38.573 38.000 -0.851 0.000 1.266 192 I HN 0.272 nan 8.210 nan 0.000 0.461 193 I N 6.436 126.664 120.570 -0.570 0.000 2.339 193 I HA 0.261 4.436 4.170 0.008 0.000 0.290 193 I C 0.316 176.193 176.117 -0.400 0.000 0.994 193 I CA -0.768 60.194 61.300 -0.562 0.000 1.191 193 I CB 1.157 38.904 38.000 -0.422 0.000 1.343 193 I HN 0.520 nan 8.210 nan 0.000 0.458 194 K N 3.460 123.619 120.400 -0.402 0.000 3.156 194 K HA -0.154 4.171 4.320 0.008 0.000 0.266 194 K C -2.371 174.142 176.600 -0.145 0.000 0.966 194 K CA -0.108 56.043 56.287 -0.227 0.000 0.719 194 K CB -1.461 30.966 32.500 -0.121 0.000 1.333 194 K HN 0.411 nan 8.250 nan 0.000 0.468 195 P HA 0.051 nan 4.420 nan 0.000 0.274 195 P C -0.757 176.627 177.300 0.140 0.000 1.237 195 P CA -0.079 63.008 63.100 -0.022 0.000 0.793 195 P CB 0.587 32.227 31.700 -0.100 0.000 0.977 196 W N 2.875 124.214 121.300 0.065 0.000 2.619 196 W HA 0.490 5.155 4.660 0.008 0.000 0.327 196 W C -1.909 174.676 176.519 0.109 0.000 1.027 196 W CA -0.368 57.018 57.345 0.069 0.000 1.233 196 W CB 1.396 30.884 29.460 0.047 0.000 1.370 196 W HN 0.070 nan 8.180 nan 0.000 0.453 197 V N 5.650 125.430 119.914 -0.223 0.000 2.638 197 V HA 0.316 4.441 4.120 0.008 0.000 0.306 197 V C -1.212 174.629 176.094 -0.422 0.000 1.052 197 V CA -0.870 61.360 62.300 -0.116 0.000 0.885 197 V CB 1.917 33.755 31.823 0.024 0.000 0.999 197 V HN 0.558 nan 8.190 nan 0.000 0.424 198 H N 5.406 124.326 119.070 -0.251 0.000 2.970 198 H HA 0.614 5.175 4.556 0.008 0.000 0.315 198 H C -0.435 174.842 175.328 -0.086 0.000 0.992 198 H CA -0.478 55.441 56.048 -0.216 0.000 1.363 198 H CB 0.865 30.587 29.762 -0.066 0.000 1.532 198 H HN 0.857 nan 8.280 nan 0.000 0.514 199 N N 2.557 121.333 118.700 0.128 0.000 3.479 199 N HA 0.108 4.853 4.740 0.008 0.000 0.336 199 N C -0.581 174.886 175.510 -0.071 0.000 1.623 199 N CA -0.727 52.318 53.050 -0.008 0.000 0.759 199 N CB 1.047 39.497 38.487 -0.060 0.000 2.016 199 N HN 0.456 nan 8.380 nan 0.000 0.637 200 Q N -0.663 119.027 119.800 -0.184 0.000 2.110 200 Q HA 0.489 4.834 4.340 0.008 0.000 0.232 200 Q C -1.190 174.582 176.000 -0.379 0.000 0.810 200 Q CA -0.215 55.452 55.803 -0.228 0.000 1.083 200 Q CB 0.760 29.292 28.738 -0.344 0.000 1.193 200 Q HN 0.581 nan 8.270 nan 0.000 0.471 201 D N -1.061 119.085 120.400 -0.423 0.000 3.103 201 D HA 0.093 4.738 4.640 0.008 0.000 0.337 201 D C -1.039 175.072 176.300 -0.315 0.000 1.356 201 D CA -0.485 53.079 54.000 -0.727 0.000 0.951 201 D CB 1.343 41.881 40.800 -0.437 0.000 1.438 201 D HN -0.163 nan 8.370 nan 0.000 0.562 202 D N 0.832 121.136 120.400 -0.160 0.000 2.533 202 D HA -0.050 4.595 4.640 0.008 0.000 0.236 202 D C 1.025 177.309 176.300 -0.026 0.000 1.137 202 D CA 0.162 54.143 54.000 -0.031 0.000 0.867 202 D CB 0.960 41.757 40.800 -0.006 0.000 1.170 202 D HN 0.315 nan 8.370 nan 0.000 0.474 203 c N 2.938 121.529 118.600 -0.015 0.000 2.466 203 c HA 0.071 4.646 4.570 0.008 0.000 0.278 203 c C 0.569 174.722 174.090 0.105 0.000 1.288 203 c CA 0.242 56.595 56.329 0.040 0.000 1.722 203 c CB -0.445 42.062 42.510 -0.005 0.000 2.017 203 c HN 0.542 nan 8.230 nan 0.000 0.488 204 L N 0.490 121.682 121.223 -0.051 0.000 2.464 204 L HA 0.727 5.072 4.340 0.008 0.000 0.266 204 L C -0.913 175.926 176.870 -0.051 0.000 0.965 204 L CA -0.205 54.600 54.840 -0.059 0.000 0.833 204 L CB 1.620 43.447 42.059 -0.387 0.000 1.296 204 L HN 0.101 nan 8.230 nan 0.000 0.405 205 A N 4.795 127.616 122.820 0.002 0.000 2.411 205 A HA 0.717 5.042 4.320 0.008 0.000 0.285 205 A C -1.571 176.012 177.584 -0.002 0.000 1.129 205 A CA -0.466 51.565 52.037 -0.009 0.000 0.736 205 A CB 1.319 20.318 19.000 -0.000 0.000 1.186 205 A HN 0.471 nan 8.150 nan 0.000 0.445 206 V N 3.691 123.593 119.914 -0.021 0.000 2.311 206 V HA 0.143 4.268 4.120 0.008 0.000 0.275 206 V C 0.943 177.026 176.094 -0.019 0.000 1.022 206 V CA 0.031 62.322 62.300 -0.014 0.000 0.830 206 V CB 0.599 32.407 31.823 -0.025 0.000 1.012 206 V HN 1.048 nan 8.190 nan 0.000 0.452 207 N N 2.900 121.591 118.700 -0.014 0.000 2.424 207 N HA 0.040 4.785 4.740 0.008 0.000 0.178 207 N C 0.356 175.856 175.510 -0.016 0.000 1.060 207 N CA 0.491 53.529 53.050 -0.019 0.000 0.901 207 N CB 0.416 38.891 38.487 -0.020 0.000 0.979 207 N HN 0.665 nan 8.380 nan 0.000 0.451 208 S N -2.956 112.737 115.700 -0.012 0.000 2.597 208 S HA 0.738 5.213 4.470 0.008 0.000 0.274 208 S C -0.565 174.033 174.600 -0.004 0.000 1.132 208 S CA -0.476 57.718 58.200 -0.009 0.000 0.835 208 S CB 1.375 64.568 63.200 -0.013 0.000 1.092 208 S HN 0.808 nan 8.310 nan 0.000 0.457 209 G N 0.551 109.350 108.800 -0.001 0.000 2.333 209 G HA2 0.420 4.385 3.960 0.008 0.000 0.330 209 G HA3 0.420 4.385 3.960 0.008 0.000 0.330 209 G C -2.195 172.709 174.900 0.006 0.000 1.465 209 G CA -0.809 44.295 45.100 0.006 0.000 0.996 209 G HN 0.837 nan 8.290 nan 0.000 0.655 210 E N 0.261 120.467 120.200 0.011 0.000 2.340 210 E HA 0.519 4.874 4.350 0.008 0.000 0.273 210 E C -0.558 176.051 176.600 0.016 0.000 0.891 210 E CA -1.128 55.277 56.400 0.008 0.000 0.757 210 E CB 1.720 31.423 29.700 0.005 0.000 1.231 210 E HN 0.545 nan 8.360 nan 0.000 0.439 211 N N 1.207 119.913 118.700 0.010 0.000 2.708 211 N HA -0.176 4.569 4.740 0.008 0.000 0.255 211 N C -1.093 174.449 175.510 0.054 0.000 1.046 211 N CA 0.889 53.949 53.050 0.016 0.000 0.715 211 N CB -1.420 37.072 38.487 0.008 0.000 0.895 211 N HN 0.477 nan 8.380 nan 0.000 0.545 212 I N -0.140 120.467 120.570 0.062 0.000 2.377 212 I HA 0.410 4.585 4.170 0.008 0.000 0.293 212 I C -0.013 176.217 176.117 0.187 0.000 0.987 212 I CA -0.697 60.664 61.300 0.101 0.000 1.185 212 I CB 1.136 39.166 38.000 0.051 0.000 1.341 212 I HN 0.175 nan 8.210 nan 0.000 0.455 213 W N 8.874 130.164 121.300 -0.016 0.000 2.619 213 W HA 0.490 5.154 4.660 0.007 0.000 0.327 213 W C -2.085 174.443 176.519 0.014 0.000 1.027 213 W CA -1.548 55.789 57.345 -0.014 0.000 1.233 213 W CB 1.338 30.783 29.460 -0.026 0.000 1.370 213 W HN 0.233 nan 8.180 nan 0.000 0.453 214 F N 6.350 126.144 119.950 -0.260 0.000 2.499 214 F HA 0.612 5.144 4.527 0.008 0.000 0.333 214 F C -0.653 174.865 175.800 -0.470 0.000 1.138 214 F CA -0.297 57.459 58.000 -0.407 0.000 0.945 214 F CB 1.485 40.322 39.000 -0.272 0.000 1.181 214 F HN 0.186 nan 8.300 nan 0.000 0.435 215 T N 3.362 117.460 114.554 -0.762 0.000 2.909 215 T HA 0.516 4.871 4.350 0.008 0.000 0.299 215 T C 0.335 174.789 174.700 -0.411 0.000 1.073 215 T CA 0.104 61.924 62.100 -0.468 0.000 0.999 215 T CB 1.262 69.755 68.868 -0.626 0.000 1.098 215 T HN 1.423 nan 8.240 nan 0.000 0.477 216 G N 2.022 110.749 108.800 -0.122 0.000 2.225 216 G HA2 -0.113 3.852 3.960 0.008 0.000 0.267 216 G HA3 -0.113 3.852 3.960 0.008 0.000 0.267 216 G C 0.520 175.346 174.900 -0.122 0.000 1.024 216 G CA 0.253 45.300 45.100 -0.089 0.000 0.784 216 G HN 1.154 nan 8.290 nan 0.000 0.507 217 G N -1.040 107.690 108.800 -0.116 0.000 2.444 217 G HA2 0.569 4.534 3.960 0.008 0.000 0.268 217 G HA3 0.569 4.534 3.960 0.008 0.000 0.268 217 G C -0.101 174.819 174.900 0.034 0.000 1.203 217 G CA 0.366 45.427 45.100 -0.066 0.000 0.835 217 G HN 0.496 nan 8.290 nan 0.000 0.543 218 T N 0.917 115.444 114.554 -0.045 0.000 2.788 218 T HA 0.338 4.693 4.350 0.008 0.000 0.296 218 T C -0.497 174.036 174.700 -0.279 0.000 1.009 218 T CA -0.197 61.785 62.100 -0.196 0.000 0.949 218 T CB 0.497 69.130 68.868 -0.392 0.000 0.946 218 T HN 0.497 nan 8.240 nan 0.000 0.453 219 c N 5.609 124.097 118.600 -0.186 0.000 2.264 219 c HA 0.613 5.188 4.570 0.008 0.000 0.322 219 c C 0.235 174.168 174.090 -0.263 0.000 1.210 219 c CA -1.059 55.164 56.329 -0.177 0.000 1.539 219 c CB -1.391 41.084 42.510 -0.058 0.000 2.167 219 c HN 0.784 nan 8.230 nan 0.000 0.463 220 I N 2.224 122.555 120.570 -0.399 0.000 2.530 220 I HA 0.606 4.781 4.170 0.008 0.000 0.297 220 I C 1.190 177.057 176.117 -0.417 0.000 1.011 220 I CA 0.285 61.292 61.300 -0.488 0.000 1.107 220 I CB 1.654 39.159 38.000 -0.825 0.000 1.285 220 I HN 0.833 nan 8.210 nan 0.000 0.436 221 G N 3.479 112.090 108.800 -0.314 0.000 2.322 221 G HA2 -0.254 3.711 3.960 0.008 0.000 0.264 221 G HA3 -0.254 3.711 3.960 0.008 0.000 0.264 221 G C 0.651 175.532 174.900 -0.032 0.000 0.992 221 G CA 0.384 45.406 45.100 -0.130 0.000 0.624 221 G HN 0.978 nan 8.290 nan 0.000 0.543 222 G N -1.606 107.166 108.800 -0.045 0.000 2.624 222 G HA2 0.506 4.471 3.960 0.008 0.000 0.217 222 G HA3 0.506 4.471 3.960 0.008 0.000 0.217 222 G C 0.410 175.415 174.900 0.176 0.000 1.506 222 G CA 0.261 45.356 45.100 -0.008 0.000 1.072 222 G HN 0.522 nan 8.290 nan 0.000 0.568 223 H N -0.471 118.582 119.070 -0.028 0.000 2.594 223 H HA 0.375 4.936 4.556 0.008 0.000 0.279 223 H C 1.288 176.600 175.328 -0.028 0.000 1.042 223 H CA -0.165 55.874 56.048 -0.015 0.000 1.177 223 H CB 0.536 30.298 29.762 -0.001 0.000 1.524 223 H HN 0.914 nan 8.280 nan 0.000 0.537 224 G N 1.185 110.023 108.800 0.063 0.000 2.582 224 G HA2 -0.212 3.753 3.960 0.008 0.000 0.222 224 G HA3 -0.212 3.753 3.960 0.008 0.000 0.222 224 G C -1.007 173.862 174.900 -0.051 0.000 1.311 224 G CA -0.925 44.172 45.100 -0.006 0.000 0.915 224 G HN 0.119 nan 8.290 nan 0.000 0.528 225 L N 1.463 122.645 121.223 -0.069 0.000 2.297 225 L HA 0.561 4.906 4.340 0.008 0.000 0.277 225 L C 0.252 177.129 176.870 0.012 0.000 1.040 225 L CA -0.447 54.325 54.840 -0.113 0.000 0.867 225 L CB 1.308 43.306 42.059 -0.102 0.000 1.244 225 L HN 0.486 nan 8.230 nan 0.000 0.433 226 S N 3.781 119.461 115.700 -0.033 0.000 2.472 226 S HA 0.621 5.096 4.470 0.008 0.000 0.303 226 S C -0.314 174.278 174.600 -0.014 0.000 1.099 226 S CA -0.594 57.603 58.200 -0.006 0.000 1.077 226 S CB 2.134 65.318 63.200 -0.027 0.000 1.031 226 S HN 0.230 nan 8.310 nan 0.000 0.487 227 I N 3.035 123.610 120.570 0.007 0.000 2.339 227 I HA 0.649 4.824 4.170 0.008 0.000 0.290 227 I C 0.933 177.024 176.117 -0.043 0.000 0.994 227 I CA 0.545 61.837 61.300 -0.013 0.000 1.191 227 I CB 0.102 38.108 38.000 0.011 0.000 1.343 227 I HN 0.972 nan 8.210 nan 0.000 0.458 228 G N 5.017 113.786 108.800 -0.051 0.000 2.549 228 G HA2 -0.136 3.829 3.960 0.008 0.000 0.404 228 G HA3 -0.136 3.829 3.960 0.008 0.000 0.404 228 G C -0.561 174.279 174.900 -0.100 0.000 1.292 228 G CA -0.886 44.168 45.100 -0.076 0.000 0.935 228 G HN 0.519 nan 8.290 nan 0.000 0.512 229 S N -0.667 114.948 115.700 -0.142 0.000 2.537 229 S HA 0.406 4.881 4.470 0.008 0.000 0.286 229 S C 0.647 175.207 174.600 -0.067 0.000 1.299 229 S CA -0.145 57.964 58.200 -0.151 0.000 1.067 229 S CB 1.224 64.313 63.200 -0.185 0.000 0.864 229 S HN 1.074 nan 8.310 nan 0.000 0.494 230 V N 3.290 123.177 119.914 -0.045 0.000 2.439 230 V HA 0.826 4.951 4.120 0.008 0.000 0.282 230 V C 0.728 176.821 176.094 -0.000 0.000 1.039 230 V CA 0.313 62.603 62.300 -0.017 0.000 0.913 230 V CB 0.605 32.422 31.823 -0.009 0.000 0.983 230 V HN 1.184 nan 8.190 nan 0.000 0.460 231 G N 3.210 112.012 108.800 0.003 0.000 2.375 231 G HA2 0.256 4.221 3.960 0.008 0.000 0.663 231 G HA3 0.256 4.221 3.960 0.008 0.000 0.663 231 G C -0.571 174.335 174.900 0.011 0.000 1.391 231 G CA -0.367 44.739 45.100 0.011 0.000 0.949 231 G HN 0.653 nan 8.290 nan 0.000 0.646 232 D N -0.862 119.546 120.400 0.013 0.000 2.911 232 D HA -0.151 4.494 4.640 0.008 0.000 0.227 232 D C 0.940 177.243 176.300 0.006 0.000 1.164 232 D CA 2.057 56.064 54.000 0.012 0.000 0.782 232 D CB -0.461 40.349 40.800 0.018 0.000 1.094 232 D HN 0.800 nan 8.370 nan 0.000 0.425 233 R N -0.907 119.594 120.500 0.002 0.000 2.950 233 R HA 0.521 4.866 4.340 0.008 0.000 0.253 233 R C 1.566 177.863 176.300 -0.005 0.000 1.168 233 R CA -0.108 55.990 56.100 -0.004 0.000 1.014 233 R CB 0.635 30.929 30.300 -0.010 0.000 1.228 233 R HN -0.004 nan 8.270 nan 0.000 0.487 234 S N -0.402 115.292 115.700 -0.009 0.000 2.515 234 S HA -0.043 4.432 4.470 0.008 0.000 0.231 234 S C 0.598 175.192 174.600 -0.009 0.000 0.987 234 S CA 0.646 58.841 58.200 -0.009 0.000 0.936 234 S CB -0.173 63.019 63.200 -0.013 0.000 0.766 234 S HN 0.500 nan 8.310 nan 0.000 0.528 235 N N 1.301 119.994 118.700 -0.011 0.000 2.533 235 N HA 0.296 5.041 4.740 0.008 0.000 0.289 235 N C -1.710 173.795 175.510 -0.007 0.000 1.103 235 N CA -0.405 52.639 53.050 -0.010 0.000 0.877 235 N CB 1.141 39.619 38.487 -0.015 0.000 1.419 235 N HN 0.066 nan 8.380 nan 0.000 0.517 236 N N 2.331 121.029 118.700 -0.003 0.000 2.401 236 N HA 0.162 4.907 4.740 0.008 0.000 0.264 236 N C -0.934 174.578 175.510 0.003 0.000 1.238 236 N CA 0.030 53.080 53.050 0.000 0.000 0.889 236 N CB 1.405 39.895 38.487 0.004 0.000 1.196 236 N HN 0.184 nan 8.380 nan 0.000 0.511 237 V N 1.257 121.172 119.914 0.000 0.000 2.409 237 V HA 0.419 4.544 4.120 0.008 0.000 0.291 237 V C -0.060 176.034 176.094 -0.000 0.000 1.020 237 V CA -0.686 61.615 62.300 0.003 0.000 0.848 237 V CB 2.286 34.111 31.823 0.003 0.000 0.990 237 V HN -0.163 nan 8.190 nan 0.000 0.430 238 V N 5.447 125.361 119.914 0.001 0.000 2.444 238 V HA 0.581 4.706 4.120 0.008 0.000 0.294 238 V C -0.255 175.837 176.094 -0.003 0.000 1.022 238 V CA -0.707 61.591 62.300 -0.004 0.000 0.850 238 V CB 1.752 33.569 31.823 -0.010 0.000 0.992 238 V HN 0.868 nan 8.190 nan 0.000 0.426 239 K N 4.445 124.842 120.400 -0.005 0.000 2.513 239 K HA 0.476 4.801 4.320 0.008 0.000 0.251 239 K C -0.340 176.254 176.600 -0.011 0.000 0.939 239 K CA -0.644 55.640 56.287 -0.005 0.000 0.793 239 K CB 1.128 33.628 32.500 0.000 0.000 1.241 239 K HN 0.588 nan 8.250 nan 0.000 0.431 240 N N 2.193 120.882 118.700 -0.018 0.000 2.621 240 N HA -0.134 4.611 4.740 0.008 0.000 0.269 240 N C -2.117 173.377 175.510 -0.027 0.000 1.154 240 N CA 0.630 53.665 53.050 -0.026 0.000 0.696 240 N CB -0.764 37.710 38.487 -0.022 0.000 0.878 240 N HN 0.265 nan 8.380 nan 0.000 0.550 241 V N 2.190 122.074 119.914 -0.051 0.000 2.444 241 V HA 0.540 4.665 4.120 0.008 0.000 0.294 241 V C 0.384 176.414 176.094 -0.106 0.000 1.022 241 V CA -0.458 61.803 62.300 -0.066 0.000 0.850 241 V CB 2.022 33.781 31.823 -0.107 0.000 0.992 241 V HN 0.426 nan 8.190 nan 0.000 0.426 242 T N 6.610 121.152 114.554 -0.019 0.000 2.809 242 T HA 0.633 4.988 4.350 0.008 0.000 0.296 242 T C -0.335 174.393 174.700 0.047 0.000 1.015 242 T CA -0.072 62.031 62.100 0.004 0.000 0.954 242 T CB 0.649 69.581 68.868 0.105 0.000 0.950 242 T HN 0.395 nan 8.240 nan 0.000 0.450 243 I N 4.507 124.970 120.570 -0.177 0.000 2.382 243 I HA 0.443 4.618 4.170 0.008 0.000 0.286 243 I C 0.189 176.266 176.117 -0.067 0.000 1.002 243 I CA -0.548 60.659 61.300 -0.155 0.000 1.135 243 I CB 1.061 38.744 38.000 -0.529 0.000 1.288 243 I HN 0.693 nan 8.210 nan 0.000 0.448 244 E N 4.854 125.081 120.200 0.045 0.000 2.449 244 E HA 0.396 4.751 4.350 0.008 0.000 0.278 244 E C -0.652 175.941 176.600 -0.012 0.000 0.992 244 E CA -0.869 55.494 56.400 -0.061 0.000 0.807 244 E CB 1.118 30.748 29.700 -0.116 0.000 1.350 244 E HN 0.483 nan 8.360 nan 0.000 0.462 245 H N -1.106 117.997 119.070 0.056 0.000 2.655 245 H HA -0.112 4.449 4.556 0.008 0.000 0.313 245 H C -1.012 174.333 175.328 0.030 0.000 1.141 245 H CA 1.106 57.173 56.048 0.032 0.000 1.138 245 H CB -1.597 28.175 29.762 0.018 0.000 1.446 245 H HN 0.442 nan 8.280 nan 0.000 0.415 246 S N 0.071 115.838 115.700 0.111 0.000 2.536 246 S HA 0.563 5.038 4.470 0.008 0.000 0.298 246 S C 0.458 175.096 174.600 0.063 0.000 1.083 246 S CA -0.713 57.560 58.200 0.121 0.000 0.995 246 S CB 2.884 66.222 63.200 0.229 0.000 1.058 246 S HN 0.260 nan 8.310 nan 0.000 0.488 247 T N 2.070 116.647 114.554 0.038 0.000 2.812 247 T HA 0.515 4.870 4.350 0.008 0.000 0.282 247 T C -0.701 173.978 174.700 -0.036 0.000 0.990 247 T CA -0.468 61.631 62.100 -0.002 0.000 0.960 247 T CB 1.125 69.989 68.868 -0.005 0.000 0.948 247 T HN 0.337 nan 8.240 nan 0.000 0.438 248 V N 3.235 123.122 119.914 -0.045 0.000 2.398 248 V HA 0.637 4.762 4.120 0.008 0.000 0.286 248 V C -0.080 175.966 176.094 -0.080 0.000 1.026 248 V CA -0.588 61.671 62.300 -0.069 0.000 0.868 248 V CB 1.655 33.445 31.823 -0.056 0.000 0.982 248 V HN 0.966 nan 8.190 nan 0.000 0.443 249 S N 3.616 119.247 115.700 -0.115 0.000 2.536 249 S HA 0.478 4.953 4.470 0.008 0.000 0.287 249 S C 0.004 174.527 174.600 -0.128 0.000 1.101 249 S CA -0.747 57.385 58.200 -0.114 0.000 0.950 249 S CB 1.362 64.481 63.200 -0.135 0.000 1.056 249 S HN 0.830 nan 8.310 nan 0.000 0.481 250 N N 1.354 119.999 118.700 -0.091 0.000 2.705 250 N HA -0.147 4.598 4.740 0.008 0.000 0.255 250 N C -0.796 174.674 175.510 -0.067 0.000 1.008 250 N CA 0.834 53.838 53.050 -0.077 0.000 0.742 250 N CB -1.055 37.377 38.487 -0.092 0.000 0.906 250 N HN 0.481 nan 8.380 nan 0.000 0.541 251 S N -0.693 114.978 115.700 -0.048 0.000 2.634 251 S HA 0.279 4.754 4.470 0.008 0.000 0.296 251 S C 1.333 175.930 174.600 -0.005 0.000 1.104 251 S CA -0.858 57.334 58.200 -0.013 0.000 0.920 251 S CB 2.888 66.075 63.200 -0.022 0.000 1.111 251 S HN 0.351 nan 8.310 nan 0.000 0.493 252 E N 0.936 121.149 120.200 0.020 0.000 2.072 252 E HA -0.072 4.283 4.350 0.008 0.000 0.191 252 E C -0.155 176.429 176.600 -0.026 0.000 0.985 252 E CA 0.977 57.347 56.400 -0.050 0.000 0.801 252 E CB 0.137 29.715 29.700 -0.203 0.000 0.750 252 E HN 0.534 nan 8.360 nan 0.000 0.452 253 N N -2.141 116.564 118.700 0.009 0.000 2.647 253 N HA 0.335 5.080 4.740 0.008 0.000 0.266 253 N C -0.331 175.177 175.510 -0.003 0.000 1.373 253 N CA 0.148 53.218 53.050 0.035 0.000 0.807 253 N CB 1.765 40.290 38.487 0.063 0.000 1.513 253 N HN 0.039 nan 8.380 nan 0.000 0.505 254 A N 0.221 123.023 122.820 -0.030 0.000 2.080 254 A HA 0.344 4.669 4.320 0.008 0.000 0.211 254 A C 0.152 177.663 177.584 -0.122 0.000 1.708 254 A CA 0.579 52.576 52.037 -0.067 0.000 0.825 254 A CB -0.105 18.849 19.000 -0.076 0.000 1.261 254 A HN 0.323 nan 8.150 nan 0.000 0.573 255 V N 1.166 120.946 119.914 -0.224 0.000 2.370 255 V HA 0.591 4.716 4.120 0.008 0.000 0.283 255 V C -0.175 175.703 176.094 -0.361 0.000 1.023 255 V CA -0.408 61.590 62.300 -0.503 0.000 0.857 255 V CB 0.941 32.295 31.823 -0.781 0.000 0.985 255 V HN 0.545 nan 8.190 nan 0.000 0.443 256 R N 4.987 125.321 120.500 -0.276 0.000 2.564 256 R HA 0.732 5.077 4.340 0.008 0.000 0.284 256 R C -1.888 174.357 176.300 -0.091 0.000 1.031 256 R CA -0.587 55.422 56.100 -0.153 0.000 0.904 256 R CB 1.772 32.026 30.300 -0.078 0.000 1.199 256 R HN 0.705 nan 8.270 nan 0.000 0.443 257 I N 4.056 124.567 120.570 -0.098 0.000 2.478 257 I HA 0.377 4.552 4.170 0.008 0.000 0.287 257 I C -0.849 175.226 176.117 -0.071 0.000 1.042 257 I CA -0.805 60.461 61.300 -0.057 0.000 1.067 257 I CB 2.183 40.159 38.000 -0.040 0.000 1.233 257 I HN 0.470 nan 8.210 nan 0.000 0.431 258 K N 4.142 124.482 120.400 -0.100 0.000 2.378 258 K HA 0.690 5.015 4.320 0.008 0.000 0.252 258 K C -0.642 175.912 176.600 -0.076 0.000 0.931 258 K CA -0.739 55.468 56.287 -0.134 0.000 0.794 258 K CB 2.727 34.958 32.500 -0.448 0.000 1.181 258 K HN 0.672 nan 8.250 nan 0.000 0.425 259 T N -0.816 113.746 114.554 0.013 0.000 2.893 259 T HA 0.547 4.902 4.350 0.008 0.000 0.291 259 T C -0.001 174.755 174.700 0.094 0.000 1.028 259 T CA -0.859 61.261 62.100 0.034 0.000 0.995 259 T CB 0.775 69.668 68.868 0.042 0.000 1.051 259 T HN 0.370 nan 8.240 nan 0.000 0.470 260 I N 2.578 123.194 120.570 0.076 0.000 2.474 260 I HA 0.197 4.372 4.170 0.008 0.000 0.287 260 I C 0.790 176.957 176.117 0.083 0.000 1.048 260 I CA -0.557 60.806 61.300 0.106 0.000 1.383 260 I CB 1.208 39.252 38.000 0.074 0.000 1.412 260 I HN 0.717 nan 8.210 nan 0.000 0.531 261 S N 4.657 120.409 115.700 0.087 0.000 2.544 261 S HA 0.166 4.641 4.470 0.008 0.000 0.290 261 S C 1.181 175.804 174.600 0.039 0.000 1.276 261 S CA 0.534 58.765 58.200 0.052 0.000 1.075 261 S CB 0.612 63.835 63.200 0.038 0.000 0.849 261 S HN 1.113 nan 8.310 nan 0.000 0.494 262 G N 1.796 110.613 108.800 0.029 0.000 2.212 262 G HA2 -0.215 3.750 3.960 0.008 0.000 0.266 262 G HA3 -0.215 3.750 3.960 0.008 0.000 0.266 262 G C 0.262 175.175 174.900 0.022 0.000 0.978 262 G CA 0.081 45.195 45.100 0.022 0.000 0.632 262 G HN 1.191 nan 8.290 nan 0.000 0.537 263 A N -0.065 122.772 122.820 0.028 0.000 2.287 263 A HA 0.827 5.152 4.320 0.008 0.000 0.273 263 A C 0.785 178.382 177.584 0.021 0.000 1.091 263 A CA 1.094 53.146 52.037 0.025 0.000 0.817 263 A CB 0.523 19.540 19.000 0.029 0.000 1.069 263 A HN 1.754 nan 8.150 nan 0.000 0.492 264 T N -1.984 112.581 114.554 0.018 0.000 2.932 264 T HA 0.855 5.210 4.350 0.008 0.000 0.289 264 T C 0.086 174.795 174.700 0.016 0.000 1.039 264 T CA 0.008 62.118 62.100 0.016 0.000 1.024 264 T CB 1.715 70.590 68.868 0.012 0.000 1.090 264 T HN 2.348 nan 8.240 nan 0.000 0.496 265 G N -0.163 108.647 108.800 0.017 0.000 2.343 265 G HA2 0.448 4.413 3.960 0.008 0.000 0.289 265 G HA3 0.448 4.413 3.960 0.008 0.000 0.289 265 G C -1.322 173.590 174.900 0.020 0.000 1.295 265 G CA -0.226 44.883 45.100 0.016 0.000 0.869 265 G HN 1.241 nan 8.290 nan 0.000 0.522 266 S N -1.340 114.371 115.700 0.020 0.000 2.614 266 S HA 0.639 5.114 4.470 0.008 0.000 0.275 266 S C -1.296 173.319 174.600 0.024 0.000 1.161 266 S CA -0.437 57.779 58.200 0.026 0.000 0.969 266 S CB 1.641 64.855 63.200 0.022 0.000 1.059 266 S HN 1.319 nan 8.310 nan 0.000 0.482 267 V N 4.746 124.681 119.914 0.034 0.000 2.407 267 V HA 0.832 4.957 4.120 0.008 0.000 0.291 267 V C -0.277 175.839 176.094 0.037 0.000 1.018 267 V CA -0.315 62.002 62.300 0.027 0.000 0.842 267 V CB 1.320 33.160 31.823 0.029 0.000 0.996 267 V HN 0.993 nan 8.190 nan 0.000 0.426 268 S N 2.381 118.094 115.700 0.021 0.000 2.570 268 S HA 0.673 5.148 4.470 0.008 0.000 0.270 268 S C -0.513 174.089 174.600 0.004 0.000 1.149 268 S CA -0.761 57.455 58.200 0.026 0.000 0.837 268 S CB 1.916 65.138 63.200 0.036 0.000 1.124 268 S HN 0.811 nan 8.310 nan 0.000 0.465 269 E N 0.224 120.427 120.200 0.006 0.000 2.271 269 E HA -0.133 4.222 4.350 0.008 0.000 0.223 269 E C -0.749 175.827 176.600 -0.041 0.000 1.223 269 E CA 0.477 56.871 56.400 -0.011 0.000 0.704 269 E CB -1.337 28.358 29.700 -0.009 0.000 1.194 269 E HN 0.546 nan 8.360 nan 0.000 0.375 270 I N 1.221 121.756 120.570 -0.058 0.000 2.321 270 I HA 0.237 4.412 4.170 0.008 0.000 0.291 270 I C 0.682 176.738 176.117 -0.101 0.000 0.998 270 I CA 0.002 61.242 61.300 -0.099 0.000 1.227 270 I CB 1.328 39.284 38.000 -0.074 0.000 1.368 270 I HN -0.095 nan 8.210 nan 0.000 0.466 271 T N 6.736 121.195 114.554 -0.159 0.000 2.841 271 T HA 0.493 4.848 4.350 0.008 0.000 0.285 271 T C -0.858 173.711 174.700 -0.218 0.000 0.991 271 T CA -0.368 61.663 62.100 -0.115 0.000 0.966 271 T CB 0.870 69.693 68.868 -0.076 0.000 0.962 271 T HN 0.175 nan 8.240 nan 0.000 0.438 272 Y N 1.707 121.926 120.300 -0.134 0.000 2.345 272 Y HA 0.573 5.129 4.550 0.009 0.000 0.331 272 Y C 0.517 176.321 175.900 -0.161 0.000 0.959 272 Y CA -0.531 57.480 58.100 -0.148 0.000 1.204 272 Y CB 1.784 40.130 38.460 -0.190 0.000 1.135 272 Y HN 0.559 nan 8.280 nan 0.000 0.477 273 S N 3.847 119.524 115.700 -0.038 0.000 2.557 273 S HA 0.401 4.876 4.470 0.008 0.000 0.291 273 S C -0.707 173.780 174.600 -0.189 0.000 1.116 273 S CA -0.676 57.456 58.200 -0.113 0.000 0.992 273 S CB 0.371 63.493 63.200 -0.130 0.000 1.028 273 S HN 0.814 nan 8.310 nan 0.000 0.484 274 N N 2.451 121.058 118.700 -0.155 0.000 2.708 274 N HA -0.121 4.624 4.740 0.008 0.000 0.255 274 N C -1.045 174.420 175.510 -0.075 0.000 1.046 274 N CA 0.739 53.712 53.050 -0.129 0.000 0.715 274 N CB -0.912 37.448 38.487 -0.211 0.000 0.895 274 N HN 0.534 nan 8.380 nan 0.000 0.545 275 I N 0.894 121.432 120.570 -0.055 0.000 2.354 275 I HA 0.385 4.560 4.170 0.008 0.000 0.292 275 I C 0.723 176.818 176.117 -0.036 0.000 0.989 275 I CA -0.681 60.603 61.300 -0.026 0.000 1.188 275 I CB 1.810 39.797 38.000 -0.021 0.000 1.342 275 I HN -0.212 nan 8.210 nan 0.000 0.457 276 V N 7.421 127.323 119.914 -0.020 0.000 2.555 276 V HA 0.607 4.732 4.120 0.008 0.000 0.302 276 V C 0.099 176.175 176.094 -0.031 0.000 1.038 276 V CA -0.655 61.631 62.300 -0.024 0.000 0.887 276 V CB 2.051 33.869 31.823 -0.008 0.000 0.991 276 V HN 0.807 nan 8.190 nan 0.000 0.434 277 M N 3.323 122.901 119.600 -0.037 0.000 2.593 277 M HA 0.972 5.457 4.480 0.008 0.000 0.290 277 M C -0.857 175.421 176.300 -0.037 0.000 1.244 277 M CA -0.398 54.877 55.300 -0.042 0.000 0.857 277 M CB 2.667 35.238 32.600 -0.048 0.000 1.738 277 M HN 0.623 nan 8.290 nan 0.000 0.461 278 S N -0.656 115.020 115.700 -0.040 0.000 2.578 278 S HA 0.714 5.189 4.470 0.008 0.000 0.272 278 S C 0.165 174.740 174.600 -0.042 0.000 1.145 278 S CA -0.217 57.961 58.200 -0.036 0.000 0.835 278 S CB 0.976 64.158 63.200 -0.030 0.000 1.104 278 S HN 2.212 nan 8.310 nan 0.000 0.458 279 G N 0.666 109.443 108.800 -0.038 0.000 2.273 279 G HA2 -0.172 3.793 3.960 0.008 0.000 0.280 279 G HA3 -0.172 3.793 3.960 0.008 0.000 0.280 279 G C -0.186 174.687 174.900 -0.044 0.000 1.047 279 G CA 0.233 45.309 45.100 -0.040 0.000 0.869 279 G HN 0.899 nan 8.290 nan 0.000 0.502 280 I N 1.473 122.016 120.570 -0.044 0.000 2.325 280 I HA 0.260 4.435 4.170 0.008 0.000 0.291 280 I C 1.659 177.739 176.117 -0.061 0.000 1.019 280 I CA 0.306 61.578 61.300 -0.046 0.000 1.302 280 I CB 1.041 39.018 38.000 -0.039 0.000 1.401 280 I HN 0.300 nan 8.210 nan 0.000 0.485 281 S N 3.222 118.881 115.700 -0.069 0.000 2.439 281 S HA 0.004 4.479 4.470 0.008 0.000 0.224 281 S C 0.704 175.212 174.600 -0.154 0.000 1.029 281 S CA 0.466 58.610 58.200 -0.093 0.000 0.946 281 S CB 0.245 63.400 63.200 -0.075 0.000 0.797 281 S HN 0.630 nan 8.310 nan 0.000 0.504 282 D N -0.721 119.571 120.400 -0.181 0.000 3.084 282 D HA 0.316 4.961 4.640 0.008 0.000 0.294 282 D C -0.804 175.157 176.300 -0.566 0.000 1.165 282 D CA 0.595 54.374 54.000 -0.369 0.000 1.008 282 D CB 0.270 40.904 40.800 -0.278 0.000 1.266 282 D HN 0.371 nan 8.370 nan 0.000 0.449 283 Y N -0.608 119.670 120.300 -0.037 0.000 2.433 283 Y HA 0.508 5.063 4.550 0.008 0.000 0.337 283 Y C 1.043 176.922 175.900 -0.035 0.000 1.026 283 Y CA -0.886 57.203 58.100 -0.018 0.000 1.037 283 Y CB 2.354 40.827 38.460 0.021 0.000 1.245 283 Y HN -0.026 nan 8.280 nan 0.000 0.443 284 G N 1.246 110.124 108.800 0.130 0.000 2.424 284 G HA2 0.117 4.082 3.960 0.008 0.000 0.214 284 G HA3 0.117 4.082 3.960 0.008 0.000 0.214 284 G C -0.300 174.600 174.900 -0.001 0.000 1.202 284 G CA 0.587 45.707 45.100 0.034 0.000 0.793 284 G HN 0.337 nan 8.290 nan 0.000 0.534 285 V N -0.059 119.873 119.914 0.031 0.000 2.483 285 V HA 0.612 4.737 4.120 0.008 0.000 0.297 285 V C -1.100 174.997 176.094 0.006 0.000 1.027 285 V CA -0.714 61.556 62.300 -0.051 0.000 0.855 285 V CB 1.945 33.735 31.823 -0.056 0.000 0.995 285 V HN 0.113 nan 8.190 nan 0.000 0.424 286 V N 7.226 127.083 119.914 -0.094 0.000 2.668 286 V HA 0.654 4.779 4.120 0.008 0.000 0.304 286 V C -1.199 174.796 176.094 -0.164 0.000 1.071 286 V CA -0.235 61.960 62.300 -0.175 0.000 0.894 286 V CB 1.881 33.430 31.823 -0.458 0.000 1.008 286 V HN 0.776 nan 8.190 nan 0.000 0.425 287 I N 7.673 128.158 120.570 -0.143 0.000 2.476 287 I HA 0.497 4.672 4.170 0.008 0.000 0.281 287 I C -0.607 175.440 176.117 -0.117 0.000 1.040 287 I CA -0.345 60.907 61.300 -0.079 0.000 1.094 287 I CB 1.718 39.727 38.000 0.016 0.000 1.219 287 I HN 0.783 nan 8.210 nan 0.000 0.450 288 Q N 5.550 125.299 119.800 -0.085 0.000 2.389 288 Q HA 0.522 4.867 4.340 0.008 0.000 0.277 288 Q C -1.374 174.653 176.000 0.046 0.000 1.082 288 Q CA -0.994 54.756 55.803 -0.088 0.000 0.810 288 Q CB 2.502 31.159 28.738 -0.136 0.000 1.374 288 Q HN 0.531 nan 8.270 nan 0.000 0.422 289 Q N 1.449 121.271 119.800 0.036 0.000 2.211 289 Q HA 0.121 4.466 4.340 0.008 0.000 0.301 289 Q C -0.833 175.212 176.000 0.075 0.000 0.884 289 Q CA -0.016 55.830 55.803 0.071 0.000 1.115 289 Q CB 0.634 29.400 28.738 0.046 0.000 1.217 289 Q HN 0.726 nan 8.270 nan 0.000 0.451 290 D N -1.131 119.324 120.400 0.092 0.000 2.696 290 D HA 0.002 4.647 4.640 0.008 0.000 0.269 290 D C -0.630 175.659 176.300 -0.019 0.000 1.319 290 D CA -0.495 53.522 54.000 0.028 0.000 0.826 290 D CB -0.307 40.483 40.800 -0.017 0.000 1.086 290 D HN 0.032 nan 8.370 nan 0.000 0.481 291 Y N 1.656 121.964 120.300 0.014 0.000 2.436 291 Y HA 0.292 4.848 4.550 0.009 0.000 0.343 291 Y C 0.494 176.404 175.900 0.018 0.000 1.008 291 Y CA -0.083 58.029 58.100 0.019 0.000 1.241 291 Y CB 0.872 39.343 38.460 0.017 0.000 1.153 291 Y HN 0.022 nan 8.280 nan 0.000 0.521 292 E N 3.349 123.573 120.200 0.040 0.000 2.218 292 E HA 0.223 4.578 4.350 0.008 0.000 0.263 292 E C -1.025 175.603 176.600 0.046 0.000 0.879 292 E CA -0.581 55.846 56.400 0.045 0.000 0.762 292 E CB 0.735 30.439 29.700 0.007 0.000 1.166 292 E HN 0.641 nan 8.360 nan 0.000 0.415 293 D N 3.496 123.935 120.400 0.065 0.000 2.837 293 D HA -0.201 4.444 4.640 0.008 0.000 0.230 293 D C 0.708 177.059 176.300 0.085 0.000 1.152 293 D CA 1.626 55.661 54.000 0.059 0.000 0.736 293 D CB -1.424 39.396 40.800 0.034 0.000 1.084 293 D HN 0.969 nan 8.370 nan 0.000 0.429 294 G N -0.845 108.046 108.800 0.153 0.000 2.184 294 G HA2 -0.366 3.599 3.960 0.008 0.000 0.264 294 G HA3 -0.366 3.599 3.960 0.008 0.000 0.264 294 G C 0.212 175.269 174.900 0.261 0.000 0.975 294 G CA 0.838 46.079 45.100 0.235 0.000 0.642 294 G HN 0.516 nan 8.290 nan 0.000 0.536 295 K N 0.977 121.414 120.400 0.061 0.000 2.371 295 K HA 0.519 4.844 4.320 0.008 0.000 0.251 295 K C -2.688 173.637 176.600 -0.459 0.000 0.934 295 K CA -2.167 54.032 56.287 -0.146 0.000 0.798 295 K CB 3.105 35.567 32.500 -0.063 0.000 1.204 295 K HN -0.003 nan 8.250 nan 0.000 0.427 296 P HA -0.023 nan 4.420 nan 0.000 0.271 296 P C 0.104 177.261 177.300 -0.238 0.000 1.216 296 P CA -0.018 62.715 63.100 -0.611 0.000 0.776 296 P CB 1.102 32.544 31.700 -0.431 0.000 0.881 297 T N -2.314 112.150 114.554 -0.149 0.000 2.971 297 T HA 0.313 4.668 4.350 0.008 0.000 0.252 297 T C 1.292 175.983 174.700 -0.016 0.000 1.022 297 T CA 0.715 62.776 62.100 -0.065 0.000 0.980 297 T CB -0.483 68.356 68.868 -0.048 0.000 1.044 297 T HN 0.584 nan 8.240 nan 0.000 0.501 298 G N 1.754 110.561 108.800 0.012 0.000 2.175 298 G HA2 -0.208 3.757 3.960 0.008 0.000 0.244 298 G HA3 -0.208 3.757 3.960 0.008 0.000 0.244 298 G C -0.061 174.864 174.900 0.042 0.000 0.982 298 G CA 0.023 45.163 45.100 0.066 0.000 0.641 298 G HN 0.635 nan 8.290 nan 0.000 0.527 299 K N 1.945 122.353 120.400 0.014 0.000 2.478 299 K HA 0.396 4.721 4.320 0.008 0.000 0.236 299 K C -2.562 174.040 176.600 0.003 0.000 1.021 299 K CA -1.702 54.590 56.287 0.008 0.000 1.010 299 K CB 2.440 34.941 32.500 0.003 0.000 1.331 299 K HN 0.197 nan 8.250 nan 0.000 0.470 300 P HA 0.025 nan 4.420 nan 0.000 0.275 300 P C -0.345 176.957 177.300 0.003 0.000 1.228 300 P CA -0.164 62.937 63.100 0.001 0.000 0.786 300 P CB 1.262 32.954 31.700 -0.014 0.000 0.927 301 T N -1.220 113.342 114.554 0.012 0.000 2.938 301 T HA 0.433 4.788 4.350 0.008 0.000 0.285 301 T C 0.622 175.329 174.700 0.011 0.000 1.028 301 T CA -0.694 61.412 62.100 0.010 0.000 1.005 301 T CB 0.717 69.595 68.868 0.015 0.000 1.157 301 T HN 0.426 nan 8.240 nan 0.000 0.550 302 N N -1.292 117.412 118.700 0.007 0.000 2.291 302 N HA 0.241 4.987 4.740 0.008 0.000 0.244 302 N C 1.290 176.807 175.510 0.012 0.000 1.216 302 N CA -0.244 52.810 53.050 0.007 0.000 0.879 302 N CB 0.038 38.521 38.487 -0.006 0.000 1.167 302 N HN 0.800 nan 8.380 nan 0.000 0.515 303 G N -0.386 108.424 108.800 0.016 0.000 2.511 303 G HA2 0.089 4.054 3.960 0.008 0.000 0.217 303 G HA3 0.089 4.054 3.960 0.008 0.000 0.217 303 G C -0.105 174.808 174.900 0.022 0.000 1.133 303 G CA 0.242 45.352 45.100 0.016 0.000 0.792 303 G HN 0.186 nan 8.290 nan 0.000 0.539 304 V N 2.268 122.199 119.914 0.029 0.000 2.347 304 V HA 0.356 4.481 4.120 0.008 0.000 0.280 304 V C 0.385 176.507 176.094 0.046 0.000 1.021 304 V CA -0.786 61.535 62.300 0.035 0.000 0.847 304 V CB 0.892 32.736 31.823 0.036 0.000 0.990 304 V HN 0.297 nan 8.190 nan 0.000 0.444 305 T N 3.379 117.962 114.554 0.048 0.000 2.907 305 T HA 0.682 5.037 4.350 0.008 0.000 0.298 305 T C -0.322 174.436 174.700 0.097 0.000 1.017 305 T CA -0.341 61.799 62.100 0.067 0.000 1.118 305 T CB 0.939 69.841 68.868 0.055 0.000 0.948 305 T HN 0.413 nan 8.240 nan 0.000 0.531 306 I N 2.292 122.956 120.570 0.157 0.000 2.495 306 I HA 0.332 4.507 4.170 0.008 0.000 0.277 306 I C -0.078 176.250 176.117 0.353 0.000 1.045 306 I CA -0.563 60.869 61.300 0.221 0.000 1.135 306 I CB 1.364 39.535 38.000 0.286 0.000 1.241 306 I HN 0.678 nan 8.210 nan 0.000 0.469 307 Q N 4.769 124.710 119.800 0.235 0.000 2.387 307 Q HA 0.273 4.618 4.340 0.008 0.000 0.273 307 Q C -0.691 175.421 176.000 0.187 0.000 1.089 307 Q CA -0.547 55.412 55.803 0.261 0.000 0.824 307 Q CB 1.838 30.667 28.738 0.152 0.000 1.367 307 Q HN 0.468 nan 8.270 nan 0.000 0.443 308 D N 0.902 121.445 120.400 0.238 0.000 2.705 308 D HA -0.139 4.506 4.640 0.008 0.000 0.240 308 D C -1.196 175.115 176.300 0.017 0.000 1.137 308 D CA 0.525 54.606 54.000 0.136 0.000 0.677 308 D CB -0.707 40.141 40.800 0.080 0.000 1.049 308 D HN 0.177 nan 8.370 nan 0.000 0.427 309 V N 1.296 121.130 119.914 -0.133 0.000 2.383 309 V HA 0.212 4.337 4.120 0.008 0.000 0.275 309 V C 0.624 176.620 176.094 -0.163 0.000 1.036 309 V CA -0.176 61.897 62.300 -0.378 0.000 0.889 309 V CB 1.829 32.976 31.823 -1.126 0.000 0.985 309 V HN 0.088 nan 8.190 nan 0.000 0.459 310 K N 5.268 125.634 120.400 -0.056 0.000 2.413 310 K HA 0.624 4.949 4.320 0.008 0.000 0.257 310 K C -1.728 174.856 176.600 -0.026 0.000 0.946 310 K CA -0.719 55.581 56.287 0.021 0.000 0.823 310 K CB 1.369 33.883 32.500 0.024 0.000 1.109 310 K HN 0.467 nan 8.250 nan 0.000 0.427 311 L N 3.527 124.696 121.223 -0.089 0.000 2.313 311 L HA 0.413 4.758 4.340 0.008 0.000 0.283 311 L C -0.711 176.019 176.870 -0.233 0.000 1.013 311 L CA -0.052 54.625 54.840 -0.272 0.000 0.816 311 L CB 1.666 43.276 42.059 -0.748 0.000 1.236 311 L HN 0.705 nan 8.230 nan 0.000 0.419 312 E N 2.274 122.372 120.200 -0.169 0.000 2.265 312 E HA 0.393 4.748 4.350 0.008 0.000 0.262 312 E C -0.952 175.572 176.600 -0.126 0.000 0.889 312 E CA -0.401 55.925 56.400 -0.122 0.000 0.789 312 E CB 1.100 30.761 29.700 -0.065 0.000 1.221 312 E HN 0.530 nan 8.360 nan 0.000 0.414 313 S N 1.511 117.134 115.700 -0.127 0.000 3.667 313 S HA -0.122 4.353 4.470 0.008 0.000 0.405 313 S C -0.518 174.009 174.600 -0.121 0.000 0.913 313 S CA 0.546 58.685 58.200 -0.101 0.000 1.288 313 S CB -1.050 62.114 63.200 -0.059 0.000 0.905 313 S HN 0.394 nan 8.310 nan 0.000 0.550 314 V N 2.800 122.609 119.914 -0.174 0.000 2.293 314 V HA 0.668 4.793 4.120 0.008 0.000 0.275 314 V C 0.645 176.652 176.094 -0.146 0.000 1.021 314 V CA 0.270 62.463 62.300 -0.179 0.000 0.815 314 V CB 1.431 33.082 31.823 -0.286 0.000 1.025 314 V HN 0.785 nan 8.190 nan 0.000 0.448 315 T N 1.238 115.736 114.554 -0.094 0.000 2.838 315 T HA 0.999 5.354 4.350 0.008 0.000 0.292 315 T C -0.045 174.626 174.700 -0.049 0.000 1.113 315 T CA -0.171 61.890 62.100 -0.066 0.000 1.008 315 T CB 2.401 71.241 68.868 -0.046 0.000 1.259 315 T HN 1.478 nan 8.240 nan 0.000 0.520 316 G N 0.441 109.219 108.800 -0.036 0.000 2.325 316 G HA2 0.437 4.402 3.960 0.008 0.000 0.285 316 G HA3 0.437 4.402 3.960 0.008 0.000 0.285 316 G C -0.768 174.118 174.900 -0.025 0.000 1.303 316 G CA -0.221 44.862 45.100 -0.029 0.000 0.970 316 G HN 1.827 nan 8.290 nan 0.000 0.490 317 S N -1.422 114.263 115.700 -0.024 0.000 2.600 317 S HA 0.923 5.398 4.470 0.008 0.000 0.300 317 S C -0.072 174.512 174.600 -0.027 0.000 1.087 317 S CA 0.027 58.213 58.200 -0.022 0.000 0.965 317 S CB 1.759 64.948 63.200 -0.019 0.000 1.089 317 S HN 2.296 nan 8.310 nan 0.000 0.496 318 V N -1.686 118.211 119.914 -0.027 0.000 3.141 318 V HA 0.667 4.792 4.120 0.008 0.000 0.312 318 V C -1.067 175.003 176.094 -0.040 0.000 1.157 318 V CA -1.129 61.149 62.300 -0.036 0.000 1.041 318 V CB 1.298 33.099 31.823 -0.036 0.000 1.071 318 V HN 0.819 nan 8.190 nan 0.000 0.441 319 D N 1.430 121.799 120.400 -0.051 0.000 2.368 319 D HA 0.212 4.857 4.640 0.008 0.000 0.240 319 D C 1.571 177.839 176.300 -0.054 0.000 1.169 319 D CA 0.760 54.730 54.000 -0.051 0.000 0.906 319 D CB 1.588 42.353 40.800 -0.059 0.000 1.187 319 D HN 0.938 nan 8.370 nan 0.000 0.435 320 S N 0.210 115.883 115.700 -0.046 0.000 2.400 320 S HA -0.134 4.341 4.470 0.008 0.000 0.232 320 S C 1.818 176.383 174.600 -0.058 0.000 1.025 320 S CA 1.052 59.226 58.200 -0.044 0.000 0.993 320 S CB -0.423 62.756 63.200 -0.035 0.000 0.808 320 S HN 0.587 nan 8.310 nan 0.000 0.478 321 G N 0.822 109.580 108.800 -0.071 0.000 2.777 321 G HA2 0.514 4.479 3.960 0.008 0.000 0.211 321 G HA3 0.514 4.479 3.960 0.008 0.000 0.211 321 G C 0.413 175.232 174.900 -0.134 0.000 1.149 321 G CA 0.182 45.227 45.100 -0.091 0.000 0.785 321 G HN 0.830 nan 8.290 nan 0.000 0.536 322 A N -0.138 122.600 122.820 -0.136 0.000 2.304 322 A HA 0.643 4.968 4.320 0.008 0.000 0.271 322 A C 0.189 177.667 177.584 -0.176 0.000 1.091 322 A CA -0.064 51.855 52.037 -0.196 0.000 0.812 322 A CB 0.521 19.430 19.000 -0.151 0.000 1.056 322 A HN 0.079 nan 8.150 nan 0.000 0.489 323 T N 1.376 115.782 114.554 -0.247 0.000 2.799 323 T HA 0.262 4.617 4.350 0.008 0.000 0.286 323 T C 0.952 175.677 174.700 0.041 0.000 0.973 323 T CA -0.210 61.835 62.100 -0.093 0.000 1.035 323 T CB 1.144 69.972 68.868 -0.065 0.000 0.932 323 T HN 0.748 nan 8.240 nan 0.000 0.469 324 E N 2.499 122.732 120.200 0.054 0.000 2.017 324 E HA 0.013 4.368 4.350 0.008 0.000 0.193 324 E C 0.213 176.891 176.600 0.131 0.000 0.997 324 E CA 1.006 57.448 56.400 0.071 0.000 0.804 324 E CB 0.184 29.914 29.700 0.049 0.000 0.757 324 E HN 0.532 nan 8.360 nan 0.000 0.448 325 I N -0.214 120.452 120.570 0.159 0.000 2.533 325 I HA 0.257 4.432 4.170 0.008 0.000 0.290 325 I C -1.462 174.800 176.117 0.241 0.000 1.056 325 I CA -1.051 60.359 61.300 0.183 0.000 1.057 325 I CB 2.109 40.210 38.000 0.169 0.000 1.240 325 I HN 0.007 nan 8.210 nan 0.000 0.423 326 Y N 7.236 127.552 120.300 0.026 0.000 2.322 326 Y HA 0.598 5.153 4.550 0.008 0.000 0.324 326 Y C -1.812 174.044 175.900 -0.073 0.000 1.027 326 Y CA -1.197 56.884 58.100 -0.031 0.000 1.179 326 Y CB 1.312 39.730 38.460 -0.072 0.000 1.136 326 Y HN 0.356 nan 8.280 nan 0.000 0.449 327 L N 8.063 129.143 121.223 -0.239 0.000 2.345 327 L HA 0.466 4.811 4.340 0.008 0.000 0.274 327 L C -1.123 175.590 176.870 -0.262 0.000 0.999 327 L CA -0.787 53.916 54.840 -0.229 0.000 0.849 327 L CB 1.651 43.567 42.059 -0.238 0.000 1.220 327 L HN 0.528 nan 8.230 nan 0.000 0.422 328 L N 3.861 124.843 121.223 -0.402 0.000 2.445 328 L HA 0.474 4.819 4.340 0.008 0.000 0.252 328 L C -0.403 176.400 176.870 -0.110 0.000 1.105 328 L CA 0.154 54.810 54.840 -0.307 0.000 0.943 328 L CB 0.639 42.366 42.059 -0.554 0.000 1.277 328 L HN 0.607 nan 8.230 nan 0.000 0.465 329 c N 2.022 120.609 118.600 -0.023 0.000 2.398 329 c HA 0.796 5.371 4.570 0.008 0.000 0.364 329 c C 1.337 175.412 174.090 -0.024 0.000 1.219 329 c CA -0.366 55.964 56.329 0.000 0.000 2.312 329 c CB 0.877 43.382 42.510 -0.008 0.000 2.428 329 c HN 0.902 nan 8.230 nan 0.000 0.564 330 G N 1.217 110.011 108.800 -0.011 0.000 2.616 330 G HA2 0.368 4.333 3.960 0.008 0.000 0.268 330 G HA3 0.368 4.333 3.960 0.008 0.000 0.268 330 G C -0.300 174.574 174.900 -0.043 0.000 1.213 330 G CA -0.184 44.905 45.100 -0.019 0.000 0.926 330 G HN 0.779 nan 8.290 nan 0.000 0.523 331 S N -0.312 115.361 115.700 -0.045 0.000 2.443 331 S HA 0.415 4.890 4.470 0.008 0.000 0.284 331 S C 1.372 175.935 174.600 -0.061 0.000 1.206 331 S CA 0.683 58.845 58.200 -0.063 0.000 1.074 331 S CB 0.538 63.706 63.200 -0.054 0.000 0.963 331 S HN 1.840 nan 8.310 nan 0.000 0.501 332 G N 2.855 111.605 108.800 -0.085 0.000 2.212 332 G HA2 -0.358 3.607 3.960 0.008 0.000 0.266 332 G HA3 -0.358 3.607 3.960 0.008 0.000 0.266 332 G C 1.098 175.966 174.900 -0.053 0.000 0.978 332 G CA 0.656 45.710 45.100 -0.077 0.000 0.632 332 G HN 0.916 nan 8.290 nan 0.000 0.537 333 S N -1.625 114.054 115.700 -0.035 0.000 2.461 333 S HA 0.197 4.672 4.470 0.008 0.000 0.228 333 S C 1.103 175.724 174.600 0.034 0.000 1.005 333 S CA 0.854 59.058 58.200 0.005 0.000 0.942 333 S CB 0.055 63.267 63.200 0.022 0.000 0.776 333 S HN 0.823 nan 8.310 nan 0.000 0.514 334 c N 3.536 122.125 118.600 -0.018 0.000 2.255 334 c HA 0.844 5.419 4.570 0.008 0.000 0.326 334 c C 0.550 174.519 174.090 -0.202 0.000 1.258 334 c CA -0.778 55.542 56.329 -0.015 0.000 1.676 334 c CB -0.317 42.106 42.510 -0.144 0.000 2.314 334 c HN 0.668 nan 8.230 nan 0.000 0.509 335 S N 1.369 117.039 115.700 -0.051 0.000 2.556 335 S HA 0.656 5.131 4.470 0.008 0.000 0.271 335 S C -1.099 173.557 174.600 0.092 0.000 1.135 335 S CA -0.439 57.704 58.200 -0.095 0.000 0.858 335 S CB 1.360 64.543 63.200 -0.029 0.000 1.114 335 S HN 0.851 nan 8.310 nan 0.000 0.468 336 D N 0.358 120.787 120.400 0.049 0.000 3.278 336 D HA -0.125 4.520 4.640 0.008 0.000 0.233 336 D C -1.467 175.102 176.300 0.447 0.000 1.149 336 D CA 1.047 55.155 54.000 0.179 0.000 0.957 336 D CB -1.062 39.825 40.800 0.145 0.000 0.913 336 D HN 0.492 nan 8.370 nan 0.000 0.409 337 W N 1.150 122.492 121.300 0.070 0.000 2.736 337 W HA 0.673 5.338 4.660 0.008 0.000 0.355 337 W C 0.308 176.915 176.519 0.146 0.000 1.102 337 W CA -0.663 56.756 57.345 0.123 0.000 1.164 337 W CB 1.181 30.728 29.460 0.146 0.000 1.422 337 W HN 0.022 nan 8.180 nan 0.000 0.572 338 T N 1.941 116.753 114.554 0.430 0.000 2.879 338 T HA 0.302 4.657 4.350 0.008 0.000 0.290 338 T C -1.635 173.321 174.700 0.426 0.000 0.993 338 T CA -0.476 61.817 62.100 0.321 0.000 0.975 338 T CB 1.244 70.223 68.868 0.186 0.000 0.981 338 T HN 0.370 nan 8.240 nan 0.000 0.439 339 W N 4.245 125.616 121.300 0.119 0.000 2.563 339 W HA 0.334 4.998 4.660 0.008 0.000 0.301 339 W C -1.702 174.855 176.519 0.063 0.000 1.006 339 W CA -0.603 56.799 57.345 0.095 0.000 1.382 339 W CB 1.189 30.732 29.460 0.138 0.000 1.262 339 W HN 0.594 nan 8.180 nan 0.000 0.403 340 D N 4.646 125.062 120.400 0.026 0.000 2.649 340 D HA 0.136 4.781 4.640 0.008 0.000 0.249 340 D C -0.156 176.094 176.300 -0.084 0.000 1.112 340 D CA -0.051 53.958 54.000 0.015 0.000 0.850 340 D CB 1.651 42.467 40.800 0.027 0.000 1.399 340 D HN 0.271 nan 8.370 nan 0.000 0.503 341 D N 0.561 120.938 120.400 -0.039 0.000 2.697 341 D HA -0.136 4.509 4.640 0.008 0.000 0.238 341 D C -0.535 175.683 176.300 -0.136 0.000 1.152 341 D CA 0.572 54.536 54.000 -0.059 0.000 0.666 341 D CB -0.890 39.884 40.800 -0.044 0.000 1.037 341 D HN 0.079 nan 8.370 nan 0.000 0.423 342 V N 0.994 120.792 119.914 -0.194 0.000 2.318 342 V HA 0.227 4.352 4.120 0.008 0.000 0.271 342 V C 0.687 176.728 176.094 -0.089 0.000 1.030 342 V CA -0.276 61.853 62.300 -0.284 0.000 0.844 342 V CB 1.655 33.074 31.823 -0.673 0.000 1.015 342 V HN 0.108 nan 8.190 nan 0.000 0.460 343 K N 4.803 125.160 120.400 -0.072 0.000 2.621 343 K HA 0.573 4.898 4.320 0.008 0.000 0.233 343 K C -1.654 174.932 176.600 -0.024 0.000 0.972 343 K CA -0.385 55.890 56.287 -0.019 0.000 0.988 343 K CB 1.709 34.202 32.500 -0.012 0.000 1.187 343 K HN 0.460 nan 8.250 nan 0.000 0.471 344 V N 3.813 123.723 119.914 -0.006 0.000 2.384 344 V HA 0.363 4.488 4.120 0.008 0.000 0.287 344 V C 0.251 176.348 176.094 0.005 0.000 1.020 344 V CA -0.537 61.759 62.300 -0.007 0.000 0.850 344 V CB 1.294 33.116 31.823 -0.001 0.000 0.987 344 V HN 0.902 nan 8.190 nan 0.000 0.436 345 T N 0.686 115.238 114.554 -0.003 0.000 2.927 345 T HA 0.732 5.087 4.350 0.008 0.000 0.286 345 T C 0.979 175.674 174.700 -0.008 0.000 1.040 345 T CA 0.098 62.197 62.100 -0.001 0.000 1.010 345 T CB 1.759 70.626 68.868 -0.002 0.000 1.177 345 T HN 1.646 nan 8.240 nan 0.000 0.546 346 G N -0.682 108.114 108.800 -0.008 0.000 2.205 346 G HA2 0.013 3.978 3.960 0.008 0.000 0.261 346 G HA3 0.013 3.978 3.960 0.008 0.000 0.261 346 G C 0.491 175.379 174.900 -0.020 0.000 0.980 346 G CA 0.363 45.455 45.100 -0.014 0.000 0.632 346 G HN 1.361 nan 8.290 nan 0.000 0.533 347 G N -0.760 108.029 108.800 -0.019 0.000 3.075 347 G HA2 0.632 4.597 3.960 0.008 0.000 0.253 347 G HA3 0.632 4.597 3.960 0.008 0.000 0.253 347 G C -0.331 174.555 174.900 -0.025 0.000 1.353 347 G CA -0.649 44.433 45.100 -0.030 0.000 1.051 347 G HN 0.378 nan 8.290 nan 0.000 0.553 348 K N 0.475 120.852 120.400 -0.038 0.000 2.298 348 K HA 0.228 4.553 4.320 0.008 0.000 0.280 348 K C -0.220 176.375 176.600 -0.008 0.000 1.032 348 K CA -0.143 56.125 56.287 -0.032 0.000 0.958 348 K CB 1.432 33.898 32.500 -0.057 0.000 0.978 348 K HN 0.328 nan 8.250 nan 0.000 0.472 349 K N 2.204 122.607 120.400 0.004 0.000 2.267 349 K HA 0.063 4.388 4.320 0.008 0.000 0.282 349 K C -0.305 176.312 176.600 0.027 0.000 1.078 349 K CA -0.190 56.111 56.287 0.024 0.000 0.903 349 K CB 1.051 33.566 32.500 0.025 0.000 1.111 349 K HN 0.503 nan 8.250 nan 0.000 0.475 350 S N 2.314 118.043 115.700 0.048 0.000 2.560 350 S HA -0.005 4.470 4.470 0.008 0.000 0.284 350 S C 0.850 175.495 174.600 0.075 0.000 1.327 350 S CA 0.025 58.261 58.200 0.060 0.000 1.055 350 S CB 0.475 63.755 63.200 0.133 0.000 0.868 350 S HN 0.746 nan 8.310 nan 0.000 0.506 351 T N 1.399 115.994 114.554 0.069 0.000 3.132 351 T HA 0.475 4.830 4.350 0.008 0.000 0.274 351 T C 0.672 175.434 174.700 0.103 0.000 1.011 351 T CA 0.106 62.251 62.100 0.076 0.000 0.899 351 T CB 0.359 69.254 68.868 0.046 0.000 1.089 351 T HN 0.585 nan 8.240 nan 0.000 0.543 352 A N 0.347 123.256 122.820 0.149 0.000 2.430 352 A HA 0.510 4.835 4.320 0.008 0.000 0.243 352 A C 0.941 178.693 177.584 0.280 0.000 1.254 352 A CA -0.476 51.681 52.037 0.199 0.000 0.914 352 A CB -0.606 18.516 19.000 0.204 0.000 0.998 352 A HN 0.636 nan 8.150 nan 0.000 0.515 353 c N 1.538 120.300 118.600 0.270 0.000 2.652 353 c HA 0.542 5.117 4.570 0.008 0.000 0.412 353 c C 0.528 174.814 174.090 0.328 0.000 1.294 353 c CA -0.178 56.304 56.329 0.256 0.000 2.127 353 c CB -0.412 42.181 42.510 0.138 0.000 2.691 353 c HN 0.699 nan 8.230 nan 0.000 0.615 354 K N 1.134 121.716 120.400 0.304 0.000 2.597 354 K HA 0.354 4.679 4.320 0.008 0.000 0.282 354 K C -0.378 176.206 176.600 -0.026 0.000 0.975 354 K CA -0.724 55.619 56.287 0.093 0.000 0.867 354 K CB 0.573 33.080 32.500 0.013 0.000 1.465 354 K HN 0.483 nan 8.250 nan 0.000 0.417 355 N N -0.307 118.222 118.700 -0.285 0.000 2.753 355 N HA -0.182 4.563 4.740 0.008 0.000 0.251 355 N C -0.733 174.554 175.510 -0.371 0.000 1.097 355 N CA 1.593 54.459 53.050 -0.307 0.000 0.786 355 N CB -1.644 36.745 38.487 -0.162 0.000 1.137 355 N HN 0.597 nan 8.380 nan 0.000 0.566 356 F N -0.426 119.317 119.950 -0.346 0.000 2.377 356 F HA 0.744 5.276 4.527 0.008 0.000 0.328 356 F C -1.990 173.439 175.800 -0.619 0.000 1.094 356 F CA -2.753 54.885 58.000 -0.603 0.000 1.093 356 F CB -0.210 38.486 39.000 -0.508 0.000 1.214 356 F HN -0.265 nan 8.300 nan 0.000 0.518 357 P HA 0.040 nan 4.420 nan 0.000 0.265 357 P C 0.654 177.798 177.300 -0.259 0.000 1.193 357 P CA 0.242 63.035 63.100 -0.511 0.000 0.765 357 P CB 0.912 32.239 31.700 -0.621 0.000 0.823 358 S N 1.507 117.070 115.700 -0.229 0.000 2.465 358 S HA -0.158 4.317 4.470 0.008 0.000 0.241 358 S C 1.782 176.356 174.600 -0.043 0.000 1.000 358 S CA 1.130 59.253 58.200 -0.128 0.000 0.964 358 S CB -1.087 62.036 63.200 -0.128 0.000 0.763 358 S HN 0.339 nan 8.310 nan 0.000 0.512 359 V N 1.280 121.171 119.914 -0.039 0.000 2.626 359 V HA 0.188 4.314 4.120 0.008 0.000 0.252 359 V C 1.369 177.413 176.094 -0.083 0.000 1.067 359 V CA 1.137 63.451 62.300 0.024 0.000 1.081 359 V CB -0.905 30.988 31.823 0.116 0.000 0.686 359 V HN 0.770 nan 8.190 nan 0.000 0.468 360 A N -0.511 122.123 122.820 -0.311 0.000 2.257 360 A HA 0.720 5.045 4.320 0.008 0.000 0.289 360 A C 0.067 177.253 177.584 -0.664 0.000 1.095 360 A CA 0.442 51.798 52.037 -1.134 0.000 0.836 360 A CB 1.082 19.276 19.000 -1.344 0.000 1.111 360 A HN 0.578 nan 8.150 nan 0.000 0.497 361 S N -1.820 113.381 115.700 -0.832 0.000 2.552 361 S HA 0.494 4.969 4.470 0.008 0.000 0.272 361 S C -0.684 173.750 174.600 -0.276 0.000 1.150 361 S CA -0.573 57.403 58.200 -0.375 0.000 0.849 361 S CB 0.448 63.616 63.200 -0.053 0.000 1.113 361 S HN 1.027 nan 8.310 nan 0.000 0.458 362 c N 0.000 118.451 118.600 -0.248 0.000 2.653 362 c HA 0.000 4.575 4.570 0.008 0.000 0.325 362 c CA 0.000 56.275 56.329 -0.090 0.000 1.963 362 c CB 0.000 42.451 42.510 -0.098 0.000 2.134 362 c HN 0.000 nan 8.230 nan 0.000 0.568