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 1y4j_1_B DATA FIRST_RESID 27 DATA SEQUENCE ATSMVQLQGG RFLMGTNSPD SRDGEGPVRE ATVKPFAIDI FPVTNKDFRD DATA SEQUENCE FVREKKYRTE AEMFGWSFVF EDFVSDELRN KATQPMKSVL WWLPVEKAFW DATA SEQUENCE RQPAGPGSGI RERLEHPVLH VSWNDARAYc AWRGKRLPTE EEWEFAARGG DATA SEQUENCE LKGQVYPWGN WFQPNRTNLW QGKFPKGDKA EDGFHGVSPV NAFPAQNNYG DATA SEQUENCE LYDLLGNVWE WTASPYQAAE QDMRVLRGAS WIDTADGSAN HRARVTTRMG DATA SEQUENCE NTPDSASDNL GFRcAADA 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.586 177.584 0.003 0.000 1.274 27 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 27 A CB 0.000 19.002 19.000 0.003 0.000 0.831 28 T N -1.417 113.134 114.554 -0.004 0.000 2.619 28 T HA 0.352 4.699 4.350 -0.004 0.000 0.330 28 T C 1.168 175.880 174.700 0.020 0.000 1.037 28 T CA 0.607 62.706 62.100 -0.001 0.000 1.005 28 T CB 0.536 69.395 68.868 -0.014 0.000 1.084 28 T HN 1.264 nan 8.240 nan 0.000 0.521 29 S N -0.585 115.135 115.700 0.032 0.000 2.614 29 S HA 0.386 4.854 4.470 -0.004 0.000 0.230 29 S C 0.274 174.899 174.600 0.041 0.000 0.952 29 S CA -0.752 57.490 58.200 0.069 0.000 0.949 29 S CB -0.774 62.486 63.200 0.100 0.000 0.786 29 S HN 0.655 nan 8.310 nan 0.000 0.478 30 M N 0.600 120.203 119.600 0.004 0.000 2.691 30 M HA 0.560 5.038 4.480 -0.004 0.000 0.293 30 M C -1.486 174.777 176.300 -0.062 0.000 1.259 30 M CA -0.897 54.389 55.300 -0.023 0.000 0.827 30 M CB 2.442 35.031 32.600 -0.017 0.000 1.753 30 M HN -0.151 nan 8.290 nan 0.000 0.465 31 V N 1.126 120.977 119.914 -0.105 0.000 2.487 31 V HA 0.332 4.449 4.120 -0.004 0.000 0.298 31 V C -0.598 175.352 176.094 -0.240 0.000 1.028 31 V CA -0.663 61.541 62.300 -0.160 0.000 0.860 31 V CB 1.629 33.343 31.823 -0.182 0.000 0.991 31 V HN 0.835 nan 8.190 nan 0.000 0.427 32 Q N 4.441 124.110 119.800 -0.220 0.000 2.279 32 Q HA 0.655 4.993 4.340 -0.004 0.000 0.256 32 Q C -1.508 174.289 176.000 -0.339 0.000 0.937 32 Q CA -0.356 55.292 55.803 -0.259 0.000 0.933 32 Q CB 1.174 29.816 28.738 -0.160 0.000 1.189 32 Q HN 0.697 nan 8.270 nan 0.000 0.417 33 L N 3.419 124.359 121.223 -0.472 0.000 2.342 33 L HA 0.298 4.636 4.340 -0.004 0.000 0.271 33 L C 0.790 177.483 176.870 -0.295 0.000 1.008 33 L CA -0.664 53.880 54.840 -0.493 0.000 0.818 33 L CB 1.975 43.585 42.059 -0.749 0.000 1.296 33 L HN 0.759 nan 8.230 nan 0.000 0.427 34 Q N 1.367 121.070 119.800 -0.161 0.000 2.378 34 Q HA 0.111 4.449 4.340 -0.004 0.000 0.205 34 Q C 1.041 177.006 176.000 -0.057 0.000 0.954 34 Q CA 0.627 56.386 55.803 -0.073 0.000 0.901 34 Q CB 0.388 29.112 28.738 -0.023 0.000 0.981 34 Q HN 0.957 nan 8.270 nan 0.000 0.483 35 G N 0.166 108.920 108.800 -0.076 0.000 2.562 35 G HA2 -0.078 3.880 3.960 -0.004 0.000 0.250 35 G HA3 -0.078 3.880 3.960 -0.004 0.000 0.250 35 G C 0.210 174.962 174.900 -0.246 0.000 1.269 35 G CA -0.324 44.541 45.100 -0.391 0.000 0.919 35 G HN 0.873 nan 8.290 nan 0.000 0.574 36 G N -1.951 106.703 108.800 -0.245 0.000 2.343 36 G HA2 0.427 4.385 3.960 -0.004 0.000 0.562 36 G HA3 0.427 4.385 3.960 -0.004 0.000 0.562 36 G C -0.420 174.532 174.900 0.086 0.000 1.269 36 G CA 0.304 45.397 45.100 -0.013 0.000 1.011 36 G HN 1.052 nan 8.290 nan 0.000 0.498 37 R N -0.261 120.345 120.500 0.178 0.000 2.357 37 R HA 0.677 5.015 4.340 -0.004 0.000 0.296 37 R C -0.095 176.450 176.300 0.409 0.000 1.052 37 R CA 0.117 56.354 56.100 0.227 0.000 0.988 37 R CB 0.504 30.875 30.300 0.119 0.000 1.025 37 R HN 0.729 nan 8.270 nan 0.000 0.469 38 F N -0.529 119.508 119.950 0.145 0.000 2.711 38 F HA 0.467 4.992 4.527 -0.003 0.000 0.313 38 F C -1.593 174.275 175.800 0.114 0.000 1.141 38 F CA -1.448 56.658 58.000 0.176 0.000 0.941 38 F CB 1.119 40.318 39.000 0.331 0.000 1.349 38 F HN 0.145 nan 8.300 nan 0.000 0.464 39 L N 3.374 124.604 121.223 0.011 0.000 2.260 39 L HA 0.440 4.778 4.340 -0.004 0.000 0.289 39 L C -0.239 176.540 176.870 -0.152 0.000 1.057 39 L CA -0.406 54.357 54.840 -0.129 0.000 0.811 39 L CB 1.403 43.454 42.059 -0.014 0.000 1.184 39 L HN 0.718 nan 8.230 nan 0.000 0.429 40 M N 2.795 122.184 119.600 -0.351 0.000 2.367 40 M HA 0.628 5.105 4.480 -0.004 0.000 0.339 40 M C 0.544 176.818 176.300 -0.042 0.000 1.177 40 M CA 0.426 55.626 55.300 -0.167 0.000 1.068 40 M CB 1.470 33.893 32.600 -0.295 0.000 1.602 40 M HN 0.725 nan 8.290 nan 0.000 0.457 41 G N 1.626 110.447 108.800 0.037 0.000 2.615 41 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.218 41 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.218 41 G C -0.708 174.190 174.900 -0.002 0.000 1.339 41 G CA -0.227 44.885 45.100 0.019 0.000 0.884 41 G HN 0.944 nan 8.290 nan 0.000 0.559 42 T N -1.104 113.441 114.554 -0.014 0.000 2.894 42 T HA 0.609 4.957 4.350 -0.004 0.000 0.309 42 T C 0.046 174.730 174.700 -0.027 0.000 1.208 42 T CA 0.013 62.095 62.100 -0.031 0.000 1.016 42 T CB 1.521 70.361 68.868 -0.046 0.000 1.192 42 T HN 0.590 nan 8.240 nan 0.000 0.491 43 N N 1.652 120.334 118.700 -0.031 0.000 2.235 43 N HA 0.169 4.907 4.740 -0.004 0.000 0.209 43 N C 0.190 175.686 175.510 -0.023 0.000 1.122 43 N CA -0.035 53.001 53.050 -0.024 0.000 0.845 43 N CB 0.727 39.200 38.487 -0.023 0.000 1.004 43 N HN 0.493 nan 8.380 nan 0.000 0.499 44 S N 1.688 117.370 115.700 -0.029 0.000 2.546 44 S HA 0.071 4.539 4.470 -0.004 0.000 0.290 44 S C -1.253 173.337 174.600 -0.017 0.000 1.290 44 S CA -0.956 57.229 58.200 -0.026 0.000 1.069 44 S CB 0.919 64.097 63.200 -0.037 0.000 0.846 44 S HN 0.074 nan 8.310 nan 0.000 0.495 45 P HA -0.074 nan 4.420 nan 0.000 0.219 45 P C 0.926 178.221 177.300 -0.008 0.000 1.146 45 P CA 0.648 63.743 63.100 -0.008 0.000 0.808 45 P CB 0.079 31.776 31.700 -0.005 0.000 0.779 46 D N -0.163 120.231 120.400 -0.009 0.000 2.239 46 D HA -0.104 4.534 4.640 -0.004 0.000 0.202 46 D C 0.569 176.865 176.300 -0.006 0.000 0.993 46 D CA 0.869 54.863 54.000 -0.010 0.000 0.874 46 D CB -0.531 40.261 40.800 -0.014 0.000 0.922 46 D HN 0.247 nan 8.370 nan 0.000 0.464 47 S N 0.242 115.938 115.700 -0.005 0.000 2.558 47 S HA -0.003 4.465 4.470 -0.004 0.000 0.291 47 S C 0.357 174.965 174.600 0.014 0.000 1.306 47 S CA -0.286 57.917 58.200 0.005 0.000 1.056 47 S CB 1.629 64.830 63.200 0.002 0.000 0.836 47 S HN 0.158 nan 8.310 nan 0.000 0.504 48 R N 1.120 121.640 120.500 0.034 0.000 2.686 48 R HA 0.231 4.569 4.340 -0.004 0.000 0.286 48 R C -1.008 175.339 176.300 0.077 0.000 0.969 48 R CA -0.300 55.826 56.100 0.043 0.000 0.898 48 R CB 0.937 31.259 30.300 0.037 0.000 1.183 48 R HN 0.886 nan 8.270 nan 0.000 0.456 49 D N 2.183 122.628 120.400 0.075 0.000 2.697 49 D HA -0.173 4.465 4.640 -0.004 0.000 0.238 49 D C 0.584 176.953 176.300 0.116 0.000 1.152 49 D CA 2.092 56.164 54.000 0.119 0.000 0.666 49 D CB -1.029 39.873 40.800 0.171 0.000 1.037 49 D HN 1.012 nan 8.370 nan 0.000 0.423 50 G N -0.085 108.750 108.800 0.057 0.000 2.179 50 G HA2 -0.387 3.571 3.960 -0.004 0.000 0.260 50 G HA3 -0.387 3.571 3.960 -0.004 0.000 0.260 50 G C 0.944 175.867 174.900 0.039 0.000 0.977 50 G CA 0.702 45.821 45.100 0.033 0.000 0.641 50 G HN 0.536 nan 8.290 nan 0.000 0.533 51 E N 0.169 120.400 120.200 0.052 0.000 2.171 51 E HA 0.045 4.393 4.350 -0.004 0.000 0.197 51 E C 1.789 178.399 176.600 0.018 0.000 0.997 51 E CA 0.957 57.383 56.400 0.042 0.000 0.810 51 E CB -0.042 29.683 29.700 0.042 0.000 0.738 51 E HN 0.663 nan 8.360 nan 0.000 0.467 52 G N 0.928 109.733 108.800 0.008 0.000 2.537 52 G HA2 0.430 4.388 3.960 -0.004 0.000 0.323 52 G HA3 0.430 4.388 3.960 -0.004 0.000 0.323 52 G C -2.486 172.407 174.900 -0.012 0.000 1.207 52 G CA -1.051 44.046 45.100 -0.006 0.000 0.976 52 G HN -0.077 nan 8.290 nan 0.000 0.487 53 P HA 0.382 nan 4.420 nan 0.000 0.281 53 P C -0.150 177.132 177.300 -0.029 0.000 1.281 53 P CA -0.569 62.518 63.100 -0.022 0.000 0.811 53 P CB 1.115 32.801 31.700 -0.024 0.000 1.154 54 V N 1.403 121.298 119.914 -0.032 0.000 2.599 54 V HA 0.047 4.165 4.120 -0.004 0.000 0.300 54 V C 1.171 177.231 176.094 -0.057 0.000 1.034 54 V CA 0.531 62.805 62.300 -0.044 0.000 1.115 54 V CB -0.801 30.998 31.823 -0.039 0.000 0.934 54 V HN 0.663 nan 8.190 nan 0.000 0.485 55 R N 3.180 123.629 120.500 -0.086 0.000 2.837 55 R HA 0.666 5.004 4.340 -0.004 0.000 0.271 55 R C -0.748 175.454 176.300 -0.163 0.000 0.993 55 R CA -0.969 55.071 56.100 -0.101 0.000 0.931 55 R CB 1.998 32.245 30.300 -0.088 0.000 1.206 55 R HN 0.569 nan 8.270 nan 0.000 0.474 56 E N 0.770 120.885 120.200 -0.142 0.000 2.289 56 E HA 0.434 4.782 4.350 -0.004 0.000 0.278 56 E C -1.113 175.355 176.600 -0.221 0.000 1.032 56 E CA -0.366 55.929 56.400 -0.175 0.000 0.854 56 E CB 1.344 30.990 29.700 -0.090 0.000 1.046 56 E HN 0.618 nan 8.360 nan 0.000 0.409 57 A N 3.242 125.838 122.820 -0.373 0.000 2.454 57 A HA 0.634 4.952 4.320 -0.004 0.000 0.302 57 A C -0.856 176.685 177.584 -0.072 0.000 1.079 57 A CA -0.643 51.228 52.037 -0.276 0.000 0.731 57 A CB 2.156 20.906 19.000 -0.417 0.000 1.299 57 A HN 0.546 nan 8.150 nan 0.000 0.413 58 T N 1.288 115.870 114.554 0.048 0.000 2.824 58 T HA 0.606 4.954 4.350 -0.004 0.000 0.282 58 T C -0.490 174.255 174.700 0.075 0.000 0.993 58 T CA -0.370 61.786 62.100 0.093 0.000 0.967 58 T CB 1.191 70.081 68.868 0.036 0.000 0.960 58 T HN 1.453 nan 8.240 nan 0.000 0.441 59 V N 0.914 120.831 119.914 0.004 0.000 2.604 59 V HA 0.661 4.779 4.120 -0.004 0.000 0.305 59 V C -0.178 175.857 176.094 -0.098 0.000 1.043 59 V CA -1.237 61.004 62.300 -0.099 0.000 0.888 59 V CB 1.414 33.088 31.823 -0.247 0.000 0.995 59 V HN 0.715 nan 8.190 nan 0.000 0.429 60 K N 3.282 123.658 120.400 -0.039 0.000 2.180 60 K HA 0.385 4.703 4.320 -0.004 0.000 0.251 60 K C -2.462 174.188 176.600 0.083 0.000 1.014 60 K CA -1.374 54.916 56.287 0.005 0.000 0.913 60 K CB 0.215 32.723 32.500 0.014 0.000 1.008 60 K HN 0.517 nan 8.250 nan 0.000 0.490 61 P HA -0.052 nan 4.420 nan 0.000 0.265 61 P C -1.018 176.385 177.300 0.172 0.000 1.187 61 P CA 0.440 63.574 63.100 0.057 0.000 0.766 61 P CB 0.200 31.898 31.700 -0.004 0.000 0.820 62 F N -0.187 119.718 119.950 -0.075 0.000 2.770 62 F HA 0.767 5.292 4.527 -0.004 0.000 0.313 62 F C -1.878 173.889 175.800 -0.054 0.000 1.154 62 F CA -1.625 56.345 58.000 -0.051 0.000 0.923 62 F CB 0.574 39.553 39.000 -0.035 0.000 1.301 62 F HN 0.369 nan 8.300 nan 0.000 0.449 63 A N 2.297 125.090 122.820 -0.045 0.000 2.340 63 A HA 0.877 5.195 4.320 -0.004 0.000 0.331 63 A C -1.515 176.104 177.584 0.058 0.000 1.140 63 A CA -0.887 51.066 52.037 -0.141 0.000 0.801 63 A CB 1.367 20.333 19.000 -0.057 0.000 1.234 63 A HN 1.126 nan 8.150 nan 0.000 0.469 64 I N 0.683 121.234 120.570 -0.032 0.000 2.686 64 I HA 0.328 4.496 4.170 -0.004 0.000 0.295 64 I C -1.211 174.925 176.117 0.032 0.000 1.114 64 I CA -0.745 60.612 61.300 0.096 0.000 1.038 64 I CB 1.984 40.092 38.000 0.180 0.000 1.238 64 I HN 0.607 nan 8.210 nan 0.000 0.420 65 D N 6.360 126.806 120.400 0.077 0.000 2.493 65 D HA 0.095 4.732 4.640 -0.004 0.000 0.240 65 D C 1.254 177.554 176.300 0.001 0.000 1.142 65 D CA 0.522 54.560 54.000 0.063 0.000 0.872 65 D CB 1.136 42.005 40.800 0.115 0.000 1.173 65 D HN 0.379 nan 8.370 nan 0.000 0.467 66 I N 1.382 121.915 120.570 -0.061 0.000 2.315 66 I HA -0.176 3.992 4.170 -0.004 0.000 0.248 66 I C 0.588 176.460 176.117 -0.407 0.000 1.117 66 I CA 1.014 62.163 61.300 -0.252 0.000 1.404 66 I CB 0.032 37.793 38.000 -0.399 0.000 1.071 66 I HN 0.189 nan 8.210 nan 0.000 0.419 67 F N -0.299 119.682 119.950 0.051 0.000 2.579 67 F HA 0.462 4.987 4.527 -0.004 0.000 0.324 67 F C -2.253 173.556 175.800 0.016 0.000 1.058 67 F CA -3.091 54.928 58.000 0.031 0.000 0.944 67 F CB 0.247 39.221 39.000 -0.043 0.000 1.245 67 F HN -0.391 nan 8.300 nan 0.000 0.477 68 P HA 0.006 nan 4.420 nan 0.000 0.267 68 P C -0.652 176.611 177.300 -0.062 0.000 1.201 68 P CA -0.144 62.994 63.100 0.063 0.000 0.775 68 P CB 0.341 32.084 31.700 0.072 0.000 0.854 69 V N 2.485 122.197 119.914 -0.335 0.000 2.529 69 V HA 0.085 4.203 4.120 -0.004 0.000 0.292 69 V C 1.098 177.009 176.094 -0.306 0.000 1.028 69 V CA 0.475 62.490 62.300 -0.475 0.000 1.074 69 V CB -0.139 30.992 31.823 -1.153 0.000 0.958 69 V HN 0.723 nan 8.190 nan 0.000 0.481 70 T N 1.728 116.192 114.554 -0.150 0.000 2.912 70 T HA 0.280 4.628 4.350 -0.004 0.000 0.280 70 T C 1.109 175.827 174.700 0.030 0.000 0.989 70 T CA -0.786 61.286 62.100 -0.047 0.000 0.995 70 T CB 0.929 69.777 68.868 -0.033 0.000 1.077 70 T HN 0.465 nan 8.240 nan 0.000 0.531 71 N N 0.409 119.171 118.700 0.103 0.000 2.104 71 N HA -0.133 4.605 4.740 -0.004 0.000 0.190 71 N C 1.714 177.370 175.510 0.243 0.000 1.024 71 N CA 1.258 54.445 53.050 0.228 0.000 0.853 71 N CB -0.343 38.282 38.487 0.230 0.000 1.008 71 N HN 0.678 nan 8.380 nan 0.000 0.424 72 K N 0.839 121.330 120.400 0.152 0.000 2.032 72 K HA -0.147 4.171 4.320 -0.004 0.000 0.209 72 K C 1.097 177.797 176.600 0.167 0.000 1.048 72 K CA 1.479 57.852 56.287 0.143 0.000 0.927 72 K CB 0.080 32.627 32.500 0.078 0.000 0.712 72 K HN 0.060 nan 8.250 nan 0.000 0.441 73 D N -0.096 120.394 120.400 0.150 0.000 2.097 73 D HA -0.166 4.471 4.640 -0.004 0.000 0.195 73 D C 1.694 178.182 176.300 0.313 0.000 0.989 73 D CA 1.013 55.150 54.000 0.228 0.000 0.827 73 D CB -0.302 40.580 40.800 0.136 0.000 0.966 73 D HN 0.166 nan 8.370 nan 0.000 0.456 74 F N 1.396 121.340 119.950 -0.011 0.000 2.186 74 F HA -0.065 4.459 4.527 -0.004 0.000 0.299 74 F C 2.449 178.149 175.800 -0.166 0.000 1.090 74 F CA 0.994 58.939 58.000 -0.093 0.000 1.307 74 F CB 0.055 38.824 39.000 -0.385 0.000 1.019 74 F HN -0.213 nan 8.300 nan 0.000 0.489 75 R N 0.308 120.853 120.500 0.074 0.000 2.105 75 R HA -0.175 4.163 4.340 -0.004 0.000 0.239 75 R C 1.816 178.172 176.300 0.094 0.000 1.135 75 R CA 2.018 58.242 56.100 0.207 0.000 0.967 75 R CB -0.441 30.106 30.300 0.412 0.000 0.861 75 R HN 0.212 nan 8.270 nan 0.000 0.442 76 D N -0.028 120.442 120.400 0.117 0.000 2.117 76 D HA -0.190 4.448 4.640 -0.004 0.000 0.197 76 D C 1.552 177.781 176.300 -0.119 0.000 0.987 76 D CA 1.019 55.084 54.000 0.109 0.000 0.829 76 D CB -0.389 40.573 40.800 0.269 0.000 0.961 76 D HN 0.182 nan 8.370 nan 0.000 0.460 77 F N 1.903 121.545 119.950 -0.513 0.000 2.069 77 F HA -0.222 4.302 4.527 -0.004 0.000 0.298 77 F C 2.166 177.467 175.800 -0.831 0.000 1.113 77 F CA 1.059 58.303 58.000 -1.260 0.000 1.214 77 F CB -0.677 37.733 39.000 -0.983 0.000 0.978 77 F HN -0.202 nan 8.300 nan 0.000 0.474 78 V N 0.961 120.417 119.914 -0.763 0.000 2.407 78 V HA -0.268 3.850 4.120 -0.004 0.000 0.248 78 V C 2.576 178.492 176.094 -0.297 0.000 1.055 78 V CA 2.144 64.109 62.300 -0.558 0.000 1.049 78 V CB -0.722 31.025 31.823 -0.128 0.000 0.662 78 V HN 0.281 nan 8.190 nan 0.000 0.455 79 R N -0.173 120.221 120.500 -0.177 0.000 2.073 79 R HA -0.195 4.142 4.340 -0.004 0.000 0.234 79 R C 2.428 178.651 176.300 -0.129 0.000 1.134 79 R CA 1.909 57.959 56.100 -0.082 0.000 0.952 79 R CB -0.262 30.037 30.300 -0.002 0.000 0.850 79 R HN 0.630 nan 8.270 nan 0.000 0.433 80 E N 0.309 120.387 120.200 -0.204 0.000 2.072 80 E HA -0.133 4.215 4.350 -0.004 0.000 0.190 80 E C 1.018 177.489 176.600 -0.216 0.000 0.982 80 E CA 0.959 57.270 56.400 -0.148 0.000 0.803 80 E CB 0.379 30.050 29.700 -0.048 0.000 0.755 80 E HN 0.009 nan 8.360 nan 0.000 0.453 81 K N 0.257 120.396 120.400 -0.436 0.000 2.355 81 K HA 0.118 4.436 4.320 -0.004 0.000 0.198 81 K C -0.023 176.388 176.600 -0.314 0.000 1.039 81 K CA 0.098 56.151 56.287 -0.390 0.000 1.075 81 K CB 0.632 32.781 32.500 -0.585 0.000 0.870 81 K HN 0.074 nan 8.250 nan 0.000 0.540 82 K N 0.631 120.846 120.400 -0.308 0.000 3.071 82 K HA -0.243 4.075 4.320 -0.004 0.000 0.265 82 K C -0.482 176.003 176.600 -0.191 0.000 1.060 82 K CA 0.362 56.536 56.287 -0.189 0.000 0.767 82 K CB -2.164 30.266 32.500 -0.116 0.000 1.241 82 K HN 0.195 nan 8.250 nan 0.000 0.486 83 Y N 1.821 121.837 120.300 -0.475 0.000 2.442 83 Y HA 0.106 4.654 4.550 -0.004 0.000 0.330 83 Y C 0.401 176.219 175.900 -0.138 0.000 1.129 83 Y CA -0.094 57.767 58.100 -0.399 0.000 1.365 83 Y CB 0.570 38.554 38.460 -0.793 0.000 1.233 83 Y HN 0.009 nan 8.280 nan 0.000 0.529 84 R N 4.333 124.409 120.500 -0.705 0.000 2.295 84 R HA 0.265 4.603 4.340 -0.004 0.000 0.324 84 R C -0.104 175.805 176.300 -0.652 0.000 0.968 84 R CA -0.619 55.218 56.100 -0.437 0.000 0.837 84 R CB 0.978 31.091 30.300 -0.312 0.000 1.133 84 R HN 0.815 nan 8.270 nan 0.000 0.450 85 T N -1.017 113.467 114.554 -0.117 0.000 2.856 85 T HA 0.046 4.394 4.350 -0.004 0.000 0.306 85 T C 1.138 175.817 174.700 -0.036 0.000 1.062 85 T CA -0.589 61.583 62.100 0.119 0.000 1.083 85 T CB 1.037 70.183 68.868 0.463 0.000 0.984 85 T HN 0.546 nan 8.240 nan 0.000 0.542 86 E N 0.943 121.151 120.200 0.014 0.000 2.110 86 E HA -0.146 4.201 4.350 -0.004 0.000 0.193 86 E C 2.473 178.998 176.600 -0.125 0.000 0.988 86 E CA 1.121 57.423 56.400 -0.163 0.000 0.804 86 E CB -0.419 29.264 29.700 -0.028 0.000 0.745 86 E HN 0.830 nan 8.360 nan 0.000 0.458 87 A N 1.549 124.430 122.820 0.102 0.000 1.940 87 A HA -0.251 4.067 4.320 -0.004 0.000 0.219 87 A C 1.895 179.467 177.584 -0.020 0.000 1.176 87 A CA 1.528 53.624 52.037 0.097 0.000 0.631 87 A CB -0.392 18.710 19.000 0.170 0.000 0.814 87 A HN 0.189 nan 8.150 nan 0.000 0.446 88 E N -0.990 119.151 120.200 -0.099 0.000 2.150 88 E HA -0.149 4.199 4.350 -0.004 0.000 0.193 88 E C 1.947 178.415 176.600 -0.219 0.000 0.985 88 E CA 1.204 57.440 56.400 -0.275 0.000 0.814 88 E CB -0.174 29.305 29.700 -0.368 0.000 0.752 88 E HN 0.482 nan 8.360 nan 0.000 0.466 89 M N -0.459 118.989 119.600 -0.254 0.000 2.193 89 M HA -0.022 4.456 4.480 -0.004 0.000 0.265 89 M C 1.834 178.000 176.300 -0.225 0.000 1.071 89 M CA 1.244 56.367 55.300 -0.295 0.000 1.140 89 M CB -0.737 31.604 32.600 -0.432 0.000 1.369 89 M HN 0.084 nan 8.290 nan 0.000 0.423 90 F N 0.576 120.456 119.950 -0.117 0.000 2.293 90 F HA 0.152 4.676 4.527 -0.004 0.000 0.300 90 F C 2.034 177.824 175.800 -0.017 0.000 1.086 90 F CA 1.160 59.092 58.000 -0.114 0.000 1.375 90 F CB -0.921 37.884 39.000 -0.325 0.000 1.045 90 F HN 0.409 nan 8.300 nan 0.000 0.516 91 G N -1.486 107.387 108.800 0.121 0.000 2.175 91 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.244 91 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.244 91 G C -0.032 175.019 174.900 0.251 0.000 0.982 91 G CA 0.076 45.260 45.100 0.140 0.000 0.641 91 G HN 0.426 nan 8.290 nan 0.000 0.527 92 W N -0.958 120.373 121.300 0.052 0.000 3.066 92 W HA 0.810 5.467 4.660 -0.004 0.000 0.330 92 W C -0.659 175.849 176.519 -0.019 0.000 1.253 92 W CA -0.573 56.771 57.345 -0.003 0.000 1.187 92 W CB 0.902 30.326 29.460 -0.059 0.000 1.434 92 W HN 0.729 nan 8.180 nan 0.000 0.572 93 S N -0.089 115.711 115.700 0.166 0.000 2.643 93 S HA 0.730 5.198 4.470 -0.004 0.000 0.270 93 S C -2.066 172.708 174.600 0.290 0.000 1.166 93 S CA -0.487 57.700 58.200 -0.023 0.000 0.815 93 S CB 1.125 64.329 63.200 0.006 0.000 1.139 93 S HN 0.282 nan 8.310 nan 0.000 0.472 94 F N 1.957 122.181 119.950 0.457 0.000 2.424 94 F HA 0.551 5.075 4.527 -0.004 0.000 0.356 94 F C 0.197 176.381 175.800 0.640 0.000 1.110 94 F CA -0.374 57.921 58.000 0.492 0.000 1.161 94 F CB 1.285 40.407 39.000 0.202 0.000 1.115 94 F HN 0.222 nan 8.300 nan 0.000 0.507 95 V N 4.971 125.423 119.914 0.896 0.000 2.555 95 V HA 0.244 4.362 4.120 -0.004 0.000 0.302 95 V C -0.358 176.257 176.094 0.867 0.000 1.038 95 V CA -1.253 61.566 62.300 0.865 0.000 0.887 95 V CB 1.763 33.959 31.823 0.621 0.000 0.991 95 V HN 0.477 nan 8.190 nan 0.000 0.434 96 F N 2.834 123.182 119.950 0.664 0.000 2.593 96 F HA 0.029 4.554 4.527 -0.004 0.000 0.393 96 F C 1.592 177.461 175.800 0.115 0.000 1.037 96 F CA 0.525 58.633 58.000 0.181 0.000 1.195 96 F CB 0.421 39.412 39.000 -0.015 0.000 1.034 96 F HN 0.839 nan 8.300 nan 0.000 0.552 97 E N 2.654 122.584 120.200 -0.451 0.000 2.097 97 E HA -0.298 4.050 4.350 -0.004 0.000 0.196 97 E C 1.363 177.867 176.600 -0.161 0.000 1.000 97 E CA 2.138 58.404 56.400 -0.223 0.000 0.804 97 E CB -0.012 29.532 29.700 -0.261 0.000 0.740 97 E HN 0.788 nan 8.360 nan 0.000 0.454 98 D N -0.720 119.443 120.400 -0.396 0.000 2.263 98 D HA -0.141 4.497 4.640 -0.004 0.000 0.208 98 D C 1.103 177.612 176.300 0.348 0.000 0.971 98 D CA 0.670 54.657 54.000 -0.022 0.000 0.867 98 D CB -0.098 40.730 40.800 0.046 0.000 0.929 98 D HN 0.257 nan 8.370 nan 0.000 0.492 99 F N 0.124 120.251 119.950 0.295 0.000 2.789 99 F HA 0.100 4.625 4.527 -0.003 0.000 0.300 99 F C 0.791 176.720 175.800 0.215 0.000 1.132 99 F CA -0.409 57.767 58.000 0.294 0.000 1.404 99 F CB -0.565 38.663 39.000 0.379 0.000 1.114 99 F HN -0.295 nan 8.300 nan 0.000 0.584 100 V N 1.760 121.883 119.914 0.349 0.000 2.427 100 V HA 0.140 4.257 4.120 -0.004 0.000 0.268 100 V C 0.666 176.869 176.094 0.181 0.000 1.046 100 V CA -1.046 61.400 62.300 0.245 0.000 0.970 100 V CB 0.412 32.356 31.823 0.202 0.000 1.001 100 V HN 0.284 nan 8.190 nan 0.000 0.476 101 S N 3.288 119.080 115.700 0.153 0.000 2.568 101 S HA 0.029 4.497 4.470 -0.004 0.000 0.282 101 S C 0.820 175.474 174.600 0.091 0.000 1.338 101 S CA -0.377 57.891 58.200 0.113 0.000 1.045 101 S CB 0.622 63.876 63.200 0.090 0.000 0.873 101 S HN 0.721 nan 8.310 nan 0.000 0.516 102 D N 2.399 122.845 120.400 0.076 0.000 2.144 102 D HA -0.113 4.525 4.640 -0.004 0.000 0.199 102 D C 1.603 177.933 176.300 0.051 0.000 0.984 102 D CA 1.466 55.501 54.000 0.059 0.000 0.834 102 D CB -0.262 40.568 40.800 0.050 0.000 0.955 102 D HN 0.736 nan 8.370 nan 0.000 0.465 103 E N 1.271 121.501 120.200 0.050 0.000 2.048 103 E HA -0.182 4.166 4.350 -0.004 0.000 0.202 103 E C 2.201 178.828 176.600 0.046 0.000 1.021 103 E CA 0.517 56.943 56.400 0.043 0.000 0.825 103 E CB -0.528 29.197 29.700 0.042 0.000 0.756 103 E HN 0.230 nan 8.360 nan 0.000 0.454 104 L N 0.365 121.622 121.223 0.057 0.000 2.012 104 L HA -0.237 4.101 4.340 -0.004 0.000 0.210 104 L C 2.321 179.224 176.870 0.056 0.000 1.073 104 L CA 1.567 56.444 54.840 0.061 0.000 0.748 104 L CB -0.026 42.081 42.059 0.081 0.000 0.891 104 L HN 0.071 nan 8.230 nan 0.000 0.431 105 R N -0.487 120.047 120.500 0.057 0.000 2.075 105 R HA -0.115 4.223 4.340 -0.004 0.000 0.232 105 R C 2.029 178.351 176.300 0.036 0.000 1.126 105 R CA 1.429 57.558 56.100 0.048 0.000 0.963 105 R CB -0.570 29.759 30.300 0.049 0.000 0.858 105 R HN 0.455 nan 8.270 nan 0.000 0.435 106 N N 1.122 119.843 118.700 0.035 0.000 2.104 106 N HA -0.189 4.549 4.740 -0.004 0.000 0.190 106 N C 2.042 177.567 175.510 0.025 0.000 1.024 106 N CA 2.121 55.187 53.050 0.027 0.000 0.853 106 N CB -0.374 38.130 38.487 0.027 0.000 1.008 106 N HN 0.340 nan 8.380 nan 0.000 0.424 107 K N 0.936 121.353 120.400 0.029 0.000 2.283 107 K HA 0.265 4.583 4.320 -0.004 0.000 0.202 107 K C 1.101 177.715 176.600 0.024 0.000 1.048 107 K CA 1.064 57.367 56.287 0.026 0.000 0.948 107 K CB -0.698 31.820 32.500 0.030 0.000 0.742 107 K HN 0.430 nan 8.250 nan 0.000 0.458 108 A N 0.949 123.784 122.820 0.024 0.000 2.332 108 A HA 0.396 4.714 4.320 -0.004 0.000 0.258 108 A C 1.827 179.419 177.584 0.013 0.000 1.087 108 A CA 0.400 52.450 52.037 0.020 0.000 0.802 108 A CB 0.233 19.246 19.000 0.021 0.000 1.042 108 A HN 0.644 nan 8.150 nan 0.000 0.489 109 T N -0.562 113.998 114.554 0.010 0.000 2.867 109 T HA -0.020 4.328 4.350 -0.004 0.000 0.268 109 T C 0.663 175.364 174.700 0.002 0.000 1.057 109 T CA 1.613 63.716 62.100 0.006 0.000 1.136 109 T CB -0.253 68.617 68.868 0.003 0.000 0.874 109 T HN 0.691 nan 8.240 nan 0.000 0.466 110 Q N 1.100 120.900 119.800 -0.000 0.000 2.451 110 Q HA 0.556 4.894 4.340 -0.004 0.000 0.281 110 Q C -2.778 173.221 176.000 -0.003 0.000 1.099 110 Q CA -2.546 53.255 55.803 -0.004 0.000 0.806 110 Q CB 2.037 30.768 28.738 -0.012 0.000 1.419 110 Q HN 0.186 nan 8.270 nan 0.000 0.427 111 P HA 0.103 nan 4.420 nan 0.000 0.272 111 P C -1.089 176.208 177.300 -0.006 0.000 1.230 111 P CA 0.064 63.163 63.100 -0.001 0.000 0.788 111 P CB 0.607 32.306 31.700 -0.002 0.000 0.949 112 M N 0.803 120.404 119.600 0.001 0.000 2.268 112 M HA 0.341 4.819 4.480 -0.004 0.000 0.344 112 M C 0.385 176.684 176.300 -0.001 0.000 1.106 112 M CA -0.569 54.730 55.300 -0.001 0.000 1.010 112 M CB 1.737 34.349 32.600 0.020 0.000 1.649 112 M HN 0.219 nan 8.290 nan 0.000 0.443 113 K N 2.299 122.691 120.400 -0.013 0.000 2.211 113 K HA 0.383 4.701 4.320 -0.004 0.000 0.275 113 K C -0.252 176.358 176.600 0.016 0.000 1.024 113 K CA -0.432 55.849 56.287 -0.011 0.000 0.887 113 K CB 1.027 33.510 32.500 -0.028 0.000 1.084 113 K HN 0.768 nan 8.250 nan 0.000 0.463 114 S N 2.038 117.748 115.700 0.016 0.000 2.592 114 S HA 0.288 4.756 4.470 -0.004 0.000 0.271 114 S C -0.196 174.427 174.600 0.039 0.000 1.326 114 S CA -0.834 57.395 58.200 0.047 0.000 1.024 114 S CB 1.380 64.577 63.200 -0.005 0.000 0.921 114 S HN 0.311 nan 8.310 nan 0.000 0.527 115 V N 4.642 124.617 119.914 0.101 0.000 2.293 115 V HA 0.354 4.472 4.120 -0.004 0.000 0.275 115 V C 0.842 176.903 176.094 -0.056 0.000 1.021 115 V CA -0.569 61.746 62.300 0.026 0.000 0.815 115 V CB -0.475 31.409 31.823 0.102 0.000 1.025 115 V HN 1.055 nan 8.190 nan 0.000 0.448 116 L N 2.437 123.512 121.223 -0.248 0.000 5.352 116 L HA -0.347 3.991 4.340 -0.004 0.000 0.053 116 L C 1.507 178.001 176.870 -0.628 0.000 2.872 116 L CA 2.582 57.026 54.840 -0.659 0.000 1.575 116 L CB -0.695 40.933 42.059 -0.718 0.000 2.871 116 L HN 0.628 nan 8.230 nan 0.000 0.934 117 W N -1.156 119.983 121.300 -0.269 0.000 3.256 117 W HA 0.138 4.796 4.660 -0.003 0.000 0.269 117 W C 0.610 176.712 176.519 -0.695 0.000 1.310 117 W CA -0.664 56.294 57.345 -0.645 0.000 1.673 117 W CB 0.013 28.946 29.460 -0.878 0.000 1.115 117 W HN 0.159 nan 8.180 nan 0.000 0.686 118 W N 1.046 122.399 121.300 0.088 0.000 2.761 118 W HA 0.562 5.220 4.660 -0.004 0.000 0.340 118 W C -0.584 176.065 176.519 0.217 0.000 1.072 118 W CA -1.679 55.775 57.345 0.182 0.000 1.215 118 W CB 0.867 30.425 29.460 0.164 0.000 1.420 118 W HN -0.526 nan 8.180 nan 0.000 0.519 119 L N 3.955 125.483 121.223 0.509 0.000 2.325 119 L HA 0.328 4.666 4.340 -0.004 0.000 0.279 119 L C -1.869 175.316 176.870 0.525 0.000 1.054 119 L CA -1.998 53.082 54.840 0.401 0.000 0.804 119 L CB 1.275 43.481 42.059 0.245 0.000 1.200 119 L HN -0.050 nan 8.230 nan 0.000 0.436 120 P HA 0.099 nan 4.420 nan 0.000 0.277 120 P C -0.714 176.619 177.300 0.054 0.000 1.354 120 P CA -0.106 62.974 63.100 -0.033 0.000 0.891 120 P CB 0.673 31.952 31.700 -0.702 0.000 1.058 121 V N 4.530 124.588 119.914 0.241 0.000 2.370 121 V HA 0.147 4.264 4.120 -0.004 0.000 0.279 121 V C 0.908 177.137 176.094 0.226 0.000 1.029 121 V CA -0.623 61.798 62.300 0.202 0.000 0.870 121 V CB 0.832 32.791 31.823 0.226 0.000 0.984 121 V HN 0.434 nan 8.190 nan 0.000 0.451 122 E N 5.149 125.448 120.200 0.164 0.000 2.415 122 E HA 0.092 4.440 4.350 -0.004 0.000 0.263 122 E C 0.189 176.885 176.600 0.160 0.000 0.995 122 E CA 0.005 56.509 56.400 0.174 0.000 0.915 122 E CB 0.224 29.989 29.700 0.108 0.000 0.951 122 E HN 0.491 nan 8.360 nan 0.000 0.449 123 K N -0.787 119.713 120.400 0.166 0.000 3.341 123 K HA -0.210 4.108 4.320 -0.004 0.000 0.305 123 K C -0.485 176.283 176.600 0.281 0.000 1.270 123 K CA 0.827 57.226 56.287 0.187 0.000 0.897 123 K CB -1.873 30.718 32.500 0.151 0.000 1.264 123 K HN 0.588 nan 8.250 nan 0.000 0.468 124 A N 0.950 123.884 122.820 0.190 0.000 2.320 124 A HA 0.649 4.967 4.320 -0.004 0.000 0.287 124 A C 0.108 177.733 177.584 0.069 0.000 1.181 124 A CA -0.159 51.910 52.037 0.054 0.000 0.831 124 A CB -0.070 18.899 19.000 -0.052 0.000 1.102 124 A HN 0.415 nan 8.150 nan 0.000 0.513 125 F N -0.179 119.644 119.950 -0.213 0.000 3.052 125 F HA 0.505 5.030 4.527 -0.003 0.000 0.323 125 F C 0.735 176.628 175.800 0.154 0.000 1.178 125 F CA -1.288 56.690 58.000 -0.036 0.000 0.892 125 F CB 0.337 39.362 39.000 0.042 0.000 1.416 125 F HN 0.651 nan 8.300 nan 0.000 0.488 126 W N 1.193 122.604 121.300 0.186 0.000 2.321 126 W HA -0.127 4.530 4.660 -0.004 0.000 0.306 126 W C 1.381 177.814 176.519 -0.144 0.000 1.217 126 W CA 2.020 59.412 57.345 0.078 0.000 1.257 126 W CB -0.836 28.661 29.460 0.062 0.000 1.145 126 W HN 0.758 nan 8.180 nan 0.000 0.509 127 R N 0.970 120.550 120.500 -1.534 0.000 2.240 127 R HA -0.008 4.330 4.340 -0.004 0.000 0.203 127 R C 0.530 176.286 176.300 -0.906 0.000 1.011 127 R CA 0.760 55.996 56.100 -1.439 0.000 1.007 127 R CB -0.012 29.267 30.300 -1.702 0.000 0.911 127 R HN 0.300 nan 8.270 nan 0.000 0.468 128 Q N -0.293 118.950 119.800 -0.929 0.000 3.122 128 Q HA 0.207 4.545 4.340 -0.004 0.000 0.282 128 Q C -2.271 173.623 176.000 -0.176 0.000 0.947 128 Q CA -1.694 53.840 55.803 -0.449 0.000 0.812 128 Q CB 1.963 30.473 28.738 -0.381 0.000 1.333 128 Q HN 0.101 nan 8.270 nan 0.000 0.430 129 P HA -0.078 nan 4.420 nan 0.000 0.230 129 P C 0.568 178.112 177.300 0.407 0.000 1.158 129 P CA 0.829 64.112 63.100 0.305 0.000 0.769 129 P CB 0.384 32.226 31.700 0.237 0.000 0.807 130 A N -1.221 121.731 122.820 0.220 0.000 2.606 130 A HA 0.634 4.952 4.320 -0.004 0.000 0.290 130 A C 0.854 178.548 177.584 0.184 0.000 1.174 130 A CA 0.181 52.378 52.037 0.266 0.000 0.958 130 A CB -0.386 18.757 19.000 0.239 0.000 1.194 130 A HN 0.281 nan 8.150 nan 0.000 0.526 131 G N -0.206 108.663 108.800 0.115 0.000 2.685 131 G HA2 -0.019 3.939 3.960 -0.004 0.000 0.387 131 G HA3 -0.019 3.939 3.960 -0.004 0.000 0.387 131 G C -3.225 171.716 174.900 0.068 0.000 1.324 131 G CA -0.665 44.496 45.100 0.103 0.000 0.878 131 G HN 0.149 nan 8.290 nan 0.000 0.527 132 P HA 0.337 nan 4.420 nan 0.000 0.262 132 P C 1.053 178.378 177.300 0.041 0.000 1.182 132 P CA 2.428 65.564 63.100 0.060 0.000 0.761 132 P CB 0.521 32.262 31.700 0.068 0.000 0.795 133 G N 1.522 110.333 108.800 0.019 0.000 2.175 133 G HA2 -0.192 3.766 3.960 -0.004 0.000 0.244 133 G HA3 -0.192 3.766 3.960 -0.004 0.000 0.244 133 G C 0.210 175.108 174.900 -0.003 0.000 0.982 133 G CA 0.244 45.350 45.100 0.011 0.000 0.641 133 G HN 0.819 nan 8.290 nan 0.000 0.527 134 S N -0.840 114.849 115.700 -0.018 0.000 2.648 134 S HA 0.980 5.448 4.470 -0.004 0.000 0.305 134 S C 0.251 174.797 174.600 -0.090 0.000 1.094 134 S CA 0.350 58.528 58.200 -0.037 0.000 0.983 134 S CB 2.846 66.042 63.200 -0.007 0.000 1.101 134 S HN 1.856 nan 8.310 nan 0.000 0.514 135 G N -0.466 108.273 108.800 -0.102 0.000 2.706 135 G HA2 0.545 4.503 3.960 -0.004 0.000 0.307 135 G HA3 0.545 4.503 3.960 -0.004 0.000 0.307 135 G C -0.266 174.555 174.900 -0.131 0.000 1.307 135 G CA -0.374 44.640 45.100 -0.144 0.000 0.790 135 G HN 1.282 nan 8.290 nan 0.000 0.503 136 I N -2.611 117.883 120.570 -0.127 0.000 4.240 136 I HA 0.418 4.585 4.170 -0.004 0.000 0.331 136 I C 1.790 177.858 176.117 -0.083 0.000 1.381 136 I CA -0.350 60.892 61.300 -0.096 0.000 1.136 136 I CB 0.789 38.772 38.000 -0.027 0.000 1.137 136 I HN 0.300 nan 8.210 nan 0.000 0.411 137 R N 1.604 122.058 120.500 -0.076 0.000 2.096 137 R HA -0.061 4.277 4.340 -0.004 0.000 0.235 137 R C 1.146 177.403 176.300 -0.072 0.000 1.127 137 R CA 1.394 57.461 56.100 -0.055 0.000 0.968 137 R CB -0.042 30.230 30.300 -0.046 0.000 0.861 137 R HN 0.385 nan 8.270 nan 0.000 0.440 138 E N 0.390 120.529 120.200 -0.101 0.000 2.489 138 E HA -0.049 4.299 4.350 -0.004 0.000 0.193 138 E C 0.275 176.753 176.600 -0.204 0.000 1.057 138 E CA 0.434 56.764 56.400 -0.116 0.000 0.866 138 E CB 0.253 29.893 29.700 -0.100 0.000 0.916 138 E HN 0.452 nan 8.360 nan 0.000 0.500 139 R N -0.249 120.089 120.500 -0.270 0.000 2.579 139 R HA 0.322 4.660 4.340 -0.004 0.000 0.386 139 R C 0.779 176.918 176.300 -0.267 0.000 1.065 139 R CA -0.097 55.673 56.100 -0.550 0.000 1.143 139 R CB -0.789 28.881 30.300 -1.050 0.000 1.357 139 R HN -0.059 nan 8.270 nan 0.000 0.644 140 L N 0.411 121.569 121.223 -0.107 0.000 2.201 140 L HA -0.032 4.306 4.340 -0.004 0.000 0.212 140 L C 1.232 178.107 176.870 0.007 0.000 1.105 140 L CA 1.110 55.941 54.840 -0.014 0.000 0.775 140 L CB 0.024 42.084 42.059 0.002 0.000 0.913 140 L HN 0.303 nan 8.230 nan 0.000 0.440 141 E N -1.548 118.656 120.200 0.006 0.000 2.463 141 E HA 0.113 4.461 4.350 -0.004 0.000 0.193 141 E C 0.163 176.808 176.600 0.075 0.000 1.041 141 E CA 0.042 56.437 56.400 -0.007 0.000 0.879 141 E CB -0.030 29.630 29.700 -0.067 0.000 0.997 141 E HN 0.534 nan 8.360 nan 0.000 0.478 142 H N 1.535 120.562 119.070 -0.072 0.000 2.707 142 H HA 0.121 4.675 4.556 -0.004 0.000 0.359 142 H C -2.037 173.269 175.328 -0.038 0.000 1.113 142 H CA -1.994 54.016 56.048 -0.063 0.000 1.422 142 H CB 0.431 30.164 29.762 -0.048 0.000 1.443 142 H HN -0.147 nan 8.280 nan 0.000 0.591 143 P HA -0.121 nan 4.420 nan 0.000 0.264 143 P C -0.132 177.203 177.300 0.058 0.000 1.183 143 P CA 0.200 63.318 63.100 0.029 0.000 0.763 143 P CB 0.475 32.201 31.700 0.044 0.000 0.807 144 V N 5.339 125.247 119.914 -0.011 0.000 2.763 144 V HA 0.069 4.186 4.120 -0.004 0.000 0.306 144 V C 0.061 176.188 176.094 0.055 0.000 1.059 144 V CA 0.542 62.849 62.300 0.011 0.000 1.138 144 V CB -0.309 31.402 31.823 -0.187 0.000 0.940 144 V HN 0.282 nan 8.190 nan 0.000 0.489 145 L N 5.508 126.801 121.223 0.116 0.000 2.256 145 L HA 0.667 5.005 4.340 -0.004 0.000 0.261 145 L C 0.324 177.300 176.870 0.176 0.000 1.022 145 L CA -1.176 53.711 54.840 0.077 0.000 0.828 145 L CB 1.375 43.406 42.059 -0.046 0.000 1.374 145 L HN 0.766 nan 8.230 nan 0.000 0.436 146 H N -1.122 118.119 119.070 0.284 0.000 2.862 146 H HA -0.106 4.448 4.556 -0.004 0.000 0.290 146 H C -0.667 174.833 175.328 0.286 0.000 1.211 146 H CA 0.686 56.908 56.048 0.291 0.000 1.140 146 H CB -1.928 28.020 29.762 0.311 0.000 1.341 146 H HN 0.309 nan 8.280 nan 0.000 0.392 147 V N -0.773 119.347 119.914 0.342 0.000 2.417 147 V HA 0.689 4.807 4.120 -0.004 0.000 0.291 147 V C 0.891 177.248 176.094 0.438 0.000 1.024 147 V CA -0.262 62.217 62.300 0.299 0.000 0.861 147 V CB 2.172 34.108 31.823 0.189 0.000 0.985 147 V HN 0.391 nan 8.190 nan 0.000 0.436 148 S N 3.416 119.274 115.700 0.263 0.000 2.686 148 S HA 0.310 4.778 4.470 -0.004 0.000 0.270 148 S C 0.462 174.728 174.600 -0.558 0.000 1.194 148 S CA -0.117 58.154 58.200 0.118 0.000 0.990 148 S CB 0.881 64.150 63.200 0.114 0.000 1.029 148 S HN 1.004 nan 8.310 nan 0.000 0.560 149 W N 1.472 121.886 121.300 -1.477 0.000 2.358 149 W HA -0.079 4.579 4.660 -0.004 0.000 0.303 149 W C 1.886 177.985 176.519 -0.700 0.000 1.208 149 W CA 1.807 58.204 57.345 -1.580 0.000 1.274 149 W CB -0.554 28.065 29.460 -1.400 0.000 1.138 149 W HN 0.719 nan 8.180 nan 0.000 0.515 150 N N 0.319 118.863 118.700 -0.260 0.000 2.188 150 N HA -0.175 4.563 4.740 -0.004 0.000 0.184 150 N C 1.118 176.509 175.510 -0.199 0.000 1.018 150 N CA 1.802 54.728 53.050 -0.206 0.000 0.858 150 N CB -0.827 37.674 38.487 0.022 0.000 0.989 150 N HN 0.217 nan 8.380 nan 0.000 0.426 151 D N 1.458 121.804 120.400 -0.089 0.000 2.117 151 D HA -0.080 4.558 4.640 -0.004 0.000 0.197 151 D C 1.905 178.041 176.300 -0.274 0.000 0.987 151 D CA 0.976 55.000 54.000 0.040 0.000 0.829 151 D CB -0.265 40.681 40.800 0.242 0.000 0.961 151 D HN 0.217 nan 8.370 nan 0.000 0.460 152 A N 1.208 123.644 122.820 -0.639 0.000 1.877 152 A HA -0.189 4.129 4.320 -0.004 0.000 0.216 152 A C 2.210 179.348 177.584 -0.743 0.000 1.186 152 A CA 1.299 52.579 52.037 -1.261 0.000 0.620 152 A CB -0.455 17.751 19.000 -1.323 0.000 0.822 152 A HN 0.121 nan 8.150 nan 0.000 0.443 153 R N -0.509 119.589 120.500 -0.670 0.000 2.081 153 R HA -0.075 4.263 4.340 -0.004 0.000 0.235 153 R C 2.493 178.574 176.300 -0.366 0.000 1.131 153 R CA 1.181 56.965 56.100 -0.527 0.000 0.960 153 R CB -0.487 29.410 30.300 -0.672 0.000 0.856 153 R HN 0.520 nan 8.270 nan 0.000 0.436 154 A N 0.633 123.233 122.820 -0.367 0.000 1.877 154 A HA -0.238 4.080 4.320 -0.004 0.000 0.216 154 A C 2.004 179.240 177.584 -0.580 0.000 1.186 154 A CA 1.339 53.159 52.037 -0.360 0.000 0.620 154 A CB -0.849 17.860 19.000 -0.486 0.000 0.822 154 A HN 0.447 nan 8.150 nan 0.000 0.443 155 Y N 0.334 120.129 120.300 -0.842 0.000 2.070 155 Y HA -0.343 4.205 4.550 -0.003 0.000 0.280 155 Y C 2.695 178.364 175.900 -0.385 0.000 1.148 155 Y CA 1.954 59.442 58.100 -1.020 0.000 1.125 155 Y CB -0.830 37.464 38.460 -0.278 0.000 0.975 155 Y HN 0.391 nan 8.280 nan 0.000 0.492 156 c N 0.450 119.030 118.600 -0.033 0.000 2.413 156 c HA -0.181 4.387 4.570 -0.004 0.000 0.276 156 c C 3.055 177.046 174.090 -0.164 0.000 1.248 156 c CA 1.130 57.455 56.329 -0.007 0.000 1.742 156 c CB -1.903 40.652 42.510 0.076 0.000 2.017 156 c HN 0.754 nan 8.230 nan 0.000 0.481 157 A N -0.559 122.151 122.820 -0.183 0.000 1.908 157 A HA -0.271 4.047 4.320 -0.004 0.000 0.218 157 A C 1.933 179.442 177.584 -0.126 0.000 1.181 157 A CA 1.753 53.708 52.037 -0.137 0.000 0.627 157 A CB -1.050 17.882 19.000 -0.113 0.000 0.818 157 A HN 0.788 nan 8.150 nan 0.000 0.445 158 W N 0.756 121.827 121.300 -0.382 0.000 2.350 158 W HA -0.133 4.525 4.660 -0.004 0.000 0.289 158 W C 1.767 178.093 176.519 -0.322 0.000 1.215 158 W CA 1.663 58.806 57.345 -0.338 0.000 1.236 158 W CB -0.009 29.170 29.460 -0.469 0.000 1.130 158 W HN 0.122 nan 8.180 nan 0.000 0.541 159 R N 0.339 120.492 120.500 -0.577 0.000 2.313 159 R HA 0.147 4.484 4.340 -0.004 0.000 0.199 159 R C 1.540 177.608 176.300 -0.386 0.000 0.958 159 R CA 0.887 56.594 56.100 -0.654 0.000 1.047 159 R CB -0.991 29.019 30.300 -0.484 0.000 0.955 159 R HN 0.301 nan 8.270 nan 0.000 0.481 160 G N 1.643 110.273 108.800 -0.282 0.000 2.176 160 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.252 160 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.252 160 G C 0.046 174.878 174.900 -0.115 0.000 1.024 160 G CA 0.821 45.817 45.100 -0.174 0.000 0.755 160 G HN 0.344 nan 8.290 nan 0.000 0.507 161 K N -1.044 119.295 120.400 -0.103 0.000 2.158 161 K HA 0.882 5.200 4.320 -0.004 0.000 0.243 161 K C 0.612 177.196 176.600 -0.027 0.000 1.079 161 K CA -0.786 55.479 56.287 -0.037 0.000 0.920 161 K CB 1.184 33.686 32.500 0.003 0.000 1.400 161 K HN 0.493 nan 8.250 nan 0.000 0.561 162 R N -0.597 119.913 120.500 0.018 0.000 2.747 162 R HA 0.423 4.761 4.340 -0.004 0.000 0.272 162 R C -1.321 175.015 176.300 0.060 0.000 1.032 162 R CA -0.955 55.145 56.100 0.001 0.000 0.896 162 R CB 0.256 30.555 30.300 -0.002 0.000 1.253 162 R HN 0.288 nan 8.270 nan 0.000 0.461 163 L N 1.931 123.170 121.223 0.027 0.000 2.417 163 L HA 0.411 4.749 4.340 -0.004 0.000 0.268 163 L C -1.808 175.152 176.870 0.151 0.000 1.158 163 L CA -1.960 52.949 54.840 0.115 0.000 0.819 163 L CB 0.722 42.818 42.059 0.062 0.000 1.112 163 L HN 0.496 nan 8.230 nan 0.000 0.458 164 P HA 0.108 nan 4.420 nan 0.000 0.274 164 P C -0.565 176.848 177.300 0.189 0.000 1.237 164 P CA -0.456 62.754 63.100 0.183 0.000 0.793 164 P CB 0.670 32.538 31.700 0.281 0.000 0.977 165 T N -2.572 112.042 114.554 0.100 0.000 2.788 165 T HA 0.082 4.430 4.350 -0.004 0.000 0.287 165 T C 1.242 176.056 174.700 0.191 0.000 1.007 165 T CA -0.385 61.791 62.100 0.127 0.000 1.005 165 T CB 0.647 69.549 68.868 0.057 0.000 1.012 165 T HN 0.546 nan 8.240 nan 0.000 0.530 166 E N 0.219 120.534 120.200 0.192 0.000 2.110 166 E HA -0.207 4.141 4.350 -0.004 0.000 0.193 166 E C 1.694 178.469 176.600 0.292 0.000 0.988 166 E CA 1.328 57.863 56.400 0.224 0.000 0.804 166 E CB -0.049 29.745 29.700 0.157 0.000 0.745 166 E HN 0.775 nan 8.360 nan 0.000 0.458 167 E N 0.854 121.194 120.200 0.235 0.000 2.072 167 E HA -0.173 4.175 4.350 -0.004 0.000 0.191 167 E C 1.913 178.680 176.600 0.278 0.000 0.985 167 E CA 1.443 58.037 56.400 0.323 0.000 0.801 167 E CB -0.078 29.767 29.700 0.243 0.000 0.750 167 E HN 0.355 nan 8.360 nan 0.000 0.452 168 E N -0.413 119.801 120.200 0.025 0.000 2.085 168 E HA -0.212 4.136 4.350 -0.004 0.000 0.194 168 E C 1.777 178.466 176.600 0.148 0.000 0.994 168 E CA 1.012 57.255 56.400 -0.262 0.000 0.801 168 E CB -0.275 28.942 29.700 -0.804 0.000 0.743 168 E HN 0.342 nan 8.360 nan 0.000 0.453 169 W N 1.961 123.318 121.300 0.095 0.000 2.333 169 W HA -0.235 4.422 4.660 -0.004 0.000 0.316 169 W C 2.361 178.984 176.519 0.173 0.000 1.215 169 W CA 2.043 59.489 57.345 0.168 0.000 1.278 169 W CB 0.002 29.559 29.460 0.162 0.000 1.154 169 W HN 0.037 nan 8.180 nan 0.000 0.486 170 E N -0.750 119.835 120.200 0.643 0.000 2.077 170 E HA -0.303 4.045 4.350 -0.004 0.000 0.193 170 E C 2.170 178.868 176.600 0.163 0.000 0.989 170 E CA 1.617 58.314 56.400 0.494 0.000 0.800 170 E CB -0.700 29.311 29.700 0.519 0.000 0.746 170 E HN 0.312 nan 8.360 nan 0.000 0.452 171 F N 1.012 120.889 119.950 -0.122 0.000 2.126 171 F HA -0.173 4.352 4.527 -0.003 0.000 0.299 171 F C 2.042 177.792 175.800 -0.083 0.000 1.096 171 F CA 1.742 59.439 58.000 -0.505 0.000 1.255 171 F CB -0.463 38.142 39.000 -0.658 0.000 0.997 171 F HN 0.109 nan 8.300 nan 0.000 0.479 172 A N 0.336 123.260 122.820 0.174 0.000 1.898 172 A HA -0.027 4.291 4.320 -0.004 0.000 0.216 172 A C 2.381 179.885 177.584 -0.133 0.000 1.181 172 A CA 1.589 53.700 52.037 0.123 0.000 0.620 172 A CB -1.551 17.535 19.000 0.142 0.000 0.819 172 A HN 0.503 nan 8.150 nan 0.000 0.442 173 A N -0.241 122.394 122.820 -0.309 0.000 1.972 173 A HA -0.150 4.168 4.320 -0.004 0.000 0.219 173 A C 2.189 179.595 177.584 -0.296 0.000 1.169 173 A CA 1.429 53.250 52.037 -0.361 0.000 0.635 173 A CB -0.429 18.341 19.000 -0.385 0.000 0.810 173 A HN 0.545 nan 8.150 nan 0.000 0.446 174 R N -1.387 118.926 120.500 -0.312 0.000 2.235 174 R HA 0.076 4.414 4.340 -0.004 0.000 0.213 174 R C 1.329 177.304 176.300 -0.541 0.000 1.059 174 R CA 0.536 56.422 56.100 -0.357 0.000 0.997 174 R CB -0.309 29.805 30.300 -0.309 0.000 0.884 174 R HN 0.691 nan 8.270 nan 0.000 0.462 175 G N 0.068 108.369 108.800 -0.831 0.000 2.249 175 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.273 175 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.273 175 G C 0.768 174.854 174.900 -1.356 0.000 1.036 175 G CA 0.556 44.820 45.100 -1.393 0.000 0.824 175 G HN 0.583 nan 8.290 nan 0.000 0.504 176 G N -1.983 106.150 108.800 -1.112 0.000 2.205 176 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.261 176 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.261 176 G C 0.556 175.280 174.900 -0.294 0.000 0.980 176 G CA 0.719 45.527 45.100 -0.487 0.000 0.632 176 G HN 1.354 nan 8.290 nan 0.000 0.533 177 L N 0.093 121.121 121.223 -0.325 0.000 2.399 177 L HA 0.528 4.866 4.340 -0.004 0.000 0.266 177 L C 0.598 177.381 176.870 -0.144 0.000 1.114 177 L CA -0.530 54.190 54.840 -0.199 0.000 0.804 177 L CB 0.975 42.911 42.059 -0.204 0.000 1.146 177 L HN 0.010 nan 8.230 nan 0.000 0.451 178 K N 0.840 121.189 120.400 -0.085 0.000 2.265 178 K HA 0.393 4.711 4.320 -0.004 0.000 0.267 178 K C 0.541 177.111 176.600 -0.051 0.000 0.994 178 K CA -0.163 56.105 56.287 -0.032 0.000 0.860 178 K CB 1.594 34.093 32.500 -0.001 0.000 1.099 178 K HN 0.842 nan 8.250 nan 0.000 0.448 179 G N 2.261 111.042 108.800 -0.031 0.000 2.203 179 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.263 179 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.263 179 G C 0.048 174.872 174.900 -0.126 0.000 1.012 179 G CA 0.123 45.189 45.100 -0.058 0.000 0.749 179 G HN 0.498 nan 8.290 nan 0.000 0.512 180 Q N -0.812 118.888 119.800 -0.167 0.000 2.368 180 Q HA 0.448 4.786 4.340 -0.004 0.000 0.237 180 Q C 1.748 177.556 176.000 -0.321 0.000 0.987 180 Q CA -0.155 55.493 55.803 -0.257 0.000 0.896 180 Q CB 1.221 29.796 28.738 -0.271 0.000 1.241 180 Q HN 0.182 nan 8.270 nan 0.000 0.485 181 V N 0.572 120.207 119.914 -0.464 0.000 2.548 181 V HA -0.110 4.007 4.120 -0.004 0.000 0.249 181 V C 0.167 175.727 176.094 -0.891 0.000 1.055 181 V CA 1.519 63.412 62.300 -0.678 0.000 1.065 181 V CB -0.300 30.987 31.823 -0.893 0.000 0.681 181 V HN 0.553 nan 8.190 nan 0.000 0.462 182 Y N -1.929 118.081 120.300 -0.483 0.000 2.562 182 Y HA 0.407 4.955 4.550 -0.003 0.000 0.343 182 Y C -1.671 173.752 175.900 -0.795 0.000 1.025 182 Y CA -2.362 55.249 58.100 -0.814 0.000 1.082 182 Y CB 0.872 38.435 38.460 -1.494 0.000 1.264 182 Y HN -0.166 nan 8.280 nan 0.000 0.478 183 P HA -0.190 nan 4.420 nan 0.000 0.217 183 P C 0.588 177.734 177.300 -0.257 0.000 1.148 183 P CA 2.078 64.960 63.100 -0.362 0.000 0.828 183 P CB -0.037 31.535 31.700 -0.214 0.000 0.783 184 W N -1.858 119.396 121.300 -0.076 0.000 3.114 184 W HA 0.578 5.236 4.660 -0.003 0.000 0.279 184 W C 0.540 177.008 176.519 -0.084 0.000 1.277 184 W CA 0.513 57.795 57.345 -0.106 0.000 1.630 184 W CB -0.290 29.101 29.460 -0.115 0.000 1.087 184 W HN -0.021 nan 8.180 nan 0.000 0.637 185 G N 0.386 109.081 108.800 -0.175 0.000 2.352 185 G HA2 -0.112 3.846 3.960 -0.004 0.000 0.283 185 G HA3 -0.112 3.846 3.960 -0.004 0.000 0.283 185 G C -0.210 174.536 174.900 -0.257 0.000 1.308 185 G CA -0.187 44.842 45.100 -0.119 0.000 0.892 185 G HN -0.105 nan 8.290 nan 0.000 0.504 186 N N -0.682 117.745 118.700 -0.456 0.000 2.392 186 N HA 0.123 4.861 4.740 -0.004 0.000 0.177 186 N C -0.313 174.887 175.510 -0.517 0.000 1.066 186 N CA 0.452 53.055 53.050 -0.746 0.000 0.895 186 N CB 0.169 37.907 38.487 -1.248 0.000 0.988 186 N HN 0.471 nan 8.380 nan 0.000 0.457 187 W N 0.469 122.001 121.300 0.387 0.000 2.376 187 W HA 0.363 5.021 4.660 -0.004 0.000 0.312 187 W C -0.071 176.729 176.519 0.469 0.000 1.060 187 W CA -1.213 56.366 57.345 0.390 0.000 1.221 187 W CB 0.395 29.992 29.460 0.229 0.000 1.281 187 W HN -0.187 nan 8.180 nan 0.000 0.456 188 F N 4.327 124.553 119.950 0.460 0.000 2.529 188 F HA 0.110 4.634 4.527 -0.004 0.000 0.365 188 F C 0.413 176.281 175.800 0.114 0.000 1.102 188 F CA 0.542 58.571 58.000 0.048 0.000 1.271 188 F CB 0.548 39.508 39.000 -0.066 0.000 1.120 188 F HN 0.333 nan 8.300 nan 0.000 0.579 189 Q N 6.997 126.328 119.800 -0.782 0.000 2.387 189 Q HA 0.444 4.781 4.340 -0.004 0.000 0.273 189 Q C -2.381 173.101 176.000 -0.863 0.000 1.089 189 Q CA -2.132 53.279 55.803 -0.653 0.000 0.824 189 Q CB 2.223 30.505 28.738 -0.761 0.000 1.367 189 Q HN 0.407 nan 8.270 nan 0.000 0.443 190 P HA 0.127 nan 4.420 nan 0.000 0.278 190 P C -1.031 176.108 177.300 -0.269 0.000 1.266 190 P CA -0.250 62.706 63.100 -0.239 0.000 0.807 190 P CB 0.412 32.078 31.700 -0.055 0.000 1.094 191 N N -0.973 117.661 118.700 -0.111 0.000 2.710 191 N HA -0.200 4.538 4.740 -0.004 0.000 0.249 191 N C 0.546 176.005 175.510 -0.085 0.000 1.059 191 N CA 0.264 53.345 53.050 0.052 0.000 0.720 191 N CB -0.842 37.721 38.487 0.128 0.000 0.983 191 N HN 0.378 nan 8.380 nan 0.000 0.544 192 R N -0.979 119.218 120.500 -0.505 0.000 2.344 192 R HA 0.239 4.577 4.340 -0.004 0.000 0.209 192 R C 0.732 176.611 176.300 -0.702 0.000 0.886 192 R CA 0.571 56.288 56.100 -0.640 0.000 1.040 192 R CB 0.765 30.309 30.300 -1.259 0.000 1.114 192 R HN 0.329 nan 8.270 nan 0.000 0.547 193 T N -0.001 113.999 114.554 -0.923 0.000 2.889 193 T HA 0.260 4.608 4.350 -0.004 0.000 0.315 193 T C -1.639 172.635 174.700 -0.710 0.000 1.291 193 T CA -0.704 60.974 62.100 -0.703 0.000 1.028 193 T CB 1.523 70.352 68.868 -0.065 0.000 1.235 193 T HN -0.067 nan 8.240 nan 0.000 0.491 194 N N 4.178 122.677 118.700 -0.336 0.000 2.521 194 N HA 0.458 5.196 4.740 -0.004 0.000 0.236 194 N C -0.588 175.023 175.510 0.168 0.000 1.067 194 N CA -0.181 52.917 53.050 0.081 0.000 0.939 194 N CB -0.540 38.101 38.487 0.256 0.000 1.201 194 N HN 0.564 nan 8.380 nan 0.000 0.511 195 L N 0.084 121.424 121.223 0.195 0.000 2.422 195 L HA 0.643 4.981 4.340 -0.004 0.000 0.263 195 L C -0.309 176.764 176.870 0.338 0.000 1.110 195 L CA -1.141 53.835 54.840 0.227 0.000 1.065 195 L CB 1.060 43.223 42.059 0.173 0.000 1.701 195 L HN 0.343 nan 8.230 nan 0.000 0.548 196 W N 1.177 122.536 121.300 0.099 0.000 2.606 196 W HA 0.487 5.145 4.660 -0.002 0.000 0.332 196 W C -1.555 175.020 176.519 0.093 0.000 1.052 196 W CA -0.383 57.042 57.345 0.133 0.000 1.223 196 W CB 1.967 31.473 29.460 0.077 0.000 1.383 196 W HN 0.409 nan 8.180 nan 0.000 0.524 197 Q N 3.162 122.971 119.800 0.014 0.000 2.310 197 Q HA 0.670 5.008 4.340 -0.004 0.000 0.270 197 Q C 0.100 176.127 176.000 0.045 0.000 1.025 197 Q CA -0.019 55.837 55.803 0.088 0.000 0.772 197 Q CB 1.897 30.657 28.738 0.036 0.000 1.253 197 Q HN 0.823 nan 8.270 nan 0.000 0.450 198 G N 1.462 110.409 108.800 0.244 0.000 2.434 198 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.671 198 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.671 198 G C -1.227 173.945 174.900 0.453 0.000 1.280 198 G CA -1.229 44.018 45.100 0.245 0.000 0.975 198 G HN 0.435 nan 8.290 nan 0.000 0.510 199 K N -0.739 119.855 120.400 0.323 0.000 2.355 199 K HA 0.495 4.813 4.320 -0.004 0.000 0.270 199 K C -0.556 176.316 176.600 0.454 0.000 1.003 199 K CA 0.132 56.587 56.287 0.280 0.000 0.957 199 K CB 0.799 33.388 32.500 0.148 0.000 0.939 199 K HN 0.488 nan 8.250 nan 0.000 0.482 200 F N 3.335 123.273 119.950 -0.020 0.000 2.551 200 F HA 0.327 4.852 4.527 -0.004 0.000 0.316 200 F C -1.722 173.835 175.800 -0.405 0.000 1.089 200 F CA -2.134 55.633 58.000 -0.388 0.000 0.915 200 F CB 1.612 39.976 39.000 -1.061 0.000 1.186 200 F HN 0.414 nan 8.300 nan 0.000 0.456 201 P HA 0.084 nan 4.420 nan 0.000 0.249 201 P C -1.032 176.075 177.300 -0.322 0.000 1.229 201 P CA 0.586 62.682 63.100 -1.673 0.000 0.788 201 P CB 0.202 31.029 31.700 -1.455 0.000 1.072 202 K N 0.028 120.378 120.400 -0.083 0.000 2.358 202 K HA 0.560 4.878 4.320 -0.004 0.000 0.260 202 K C 0.370 177.068 176.600 0.164 0.000 0.956 202 K CA -0.192 56.144 56.287 0.082 0.000 0.834 202 K CB 1.621 34.125 32.500 0.007 0.000 1.102 202 K HN -0.007 nan 8.250 nan 0.000 0.431 203 G N 2.055 110.952 108.800 0.163 0.000 2.200 203 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.145 203 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.145 203 G C -0.693 174.209 174.900 0.003 0.000 1.021 203 G CA -0.754 44.411 45.100 0.108 0.000 0.720 203 G HN 0.606 nan 8.290 nan 0.000 0.494 204 D N 1.031 121.257 120.400 -0.289 0.000 2.412 204 D HA 0.251 4.889 4.640 -0.004 0.000 0.257 204 D C 1.514 177.544 176.300 -0.450 0.000 1.217 204 D CA 0.147 53.626 54.000 -0.868 0.000 0.897 204 D CB 0.663 40.629 40.800 -1.390 0.000 1.132 204 D HN 0.389 nan 8.370 nan 0.000 0.493 205 K N 2.967 123.189 120.400 -0.297 0.000 2.432 205 K HA 0.097 4.415 4.320 -0.004 0.000 0.196 205 K C 0.903 177.421 176.600 -0.138 0.000 1.038 205 K CA 0.604 56.794 56.287 -0.162 0.000 0.986 205 K CB 0.086 32.537 32.500 -0.082 0.000 0.782 205 K HN 0.547 nan 8.250 nan 0.000 0.485 206 A N 1.819 124.547 122.820 -0.153 0.000 2.687 206 A HA -0.277 4.040 4.320 -0.004 0.000 0.299 206 A C 0.845 178.413 177.584 -0.028 0.000 1.497 206 A CA 1.135 53.136 52.037 -0.060 0.000 0.751 206 A CB -2.043 16.921 19.000 -0.060 0.000 1.048 206 A HN 0.553 nan 8.150 nan 0.000 0.464 207 E N -0.174 120.026 120.200 -0.000 0.000 2.150 207 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 207 E C 1.383 178.026 176.600 0.072 0.000 0.985 207 E CA 1.205 57.621 56.400 0.027 0.000 0.814 207 E CB -0.135 29.591 29.700 0.043 0.000 0.752 207 E HN 0.998 nan 8.360 nan 0.000 0.466 208 D N -1.178 119.309 120.400 0.145 0.000 2.349 208 D HA 0.024 4.661 4.640 -0.004 0.000 0.224 208 D C 1.210 177.686 176.300 0.294 0.000 1.029 208 D CA 0.756 54.932 54.000 0.294 0.000 0.879 208 D CB 0.350 41.375 40.800 0.375 0.000 0.906 208 D HN 0.202 nan 8.370 nan 0.000 0.528 209 G N -1.127 107.671 108.800 -0.003 0.000 2.195 209 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.224 209 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.224 209 G C -0.090 174.336 174.900 -0.790 0.000 0.990 209 G CA -0.148 44.681 45.100 -0.452 0.000 0.639 209 G HN 0.301 nan 8.290 nan 0.000 0.514 210 F N 0.323 120.315 119.950 0.071 0.000 2.585 210 F HA 0.567 5.092 4.527 -0.003 0.000 0.319 210 F C -0.147 175.695 175.800 0.070 0.000 1.165 210 F CA -1.105 56.921 58.000 0.043 0.000 0.949 210 F CB 1.762 40.786 39.000 0.039 0.000 1.218 210 F HN 0.139 nan 8.300 nan 0.000 0.453 211 H N 2.446 121.560 119.070 0.074 0.000 2.685 211 H HA 0.669 5.223 4.556 -0.004 0.000 0.286 211 H C 0.173 175.479 175.328 -0.036 0.000 1.102 211 H CA 0.473 56.540 56.048 0.033 0.000 1.254 211 H CB 0.293 30.063 29.762 0.013 0.000 1.397 211 H HN 0.920 nan 8.280 nan 0.000 0.473 212 G N 1.966 110.408 108.800 -0.597 0.000 2.396 212 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.254 212 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.254 212 G C -1.196 173.122 174.900 -0.971 0.000 1.248 212 G CA -0.515 43.769 45.100 -1.359 0.000 1.033 212 G HN 0.577 nan 8.290 nan 0.000 0.502 213 V N 1.169 120.592 119.914 -0.818 0.000 2.775 213 V HA 0.556 4.673 4.120 -0.004 0.000 0.299 213 V C 1.078 176.821 176.094 -0.585 0.000 1.062 213 V CA 0.586 62.591 62.300 -0.492 0.000 1.063 213 V CB 1.180 32.863 31.823 -0.233 0.000 0.994 213 V HN 1.532 nan 8.190 nan 0.000 0.483 214 S N 3.944 119.240 115.700 -0.674 0.000 2.607 214 S HA 0.681 5.149 4.470 -0.004 0.000 0.303 214 S C -2.964 171.065 174.600 -0.952 0.000 1.086 214 S CA -1.962 55.593 58.200 -1.074 0.000 0.995 214 S CB 1.731 64.164 63.200 -1.278 0.000 1.084 214 S HN 0.493 nan 8.310 nan 0.000 0.507 215 P HA 0.015 nan 4.420 nan 0.000 0.266 215 P C 1.410 178.560 177.300 -0.249 0.000 1.193 215 P CA -0.291 62.612 63.100 -0.327 0.000 0.770 215 P CB 0.310 31.905 31.700 -0.176 0.000 0.836 216 V N 0.156 119.987 119.914 -0.138 0.000 2.594 216 V HA -0.181 3.937 4.120 -0.004 0.000 0.253 216 V C 1.174 177.329 176.094 0.102 0.000 1.069 216 V CA 2.087 64.388 62.300 0.003 0.000 1.082 216 V CB -1.320 30.498 31.823 -0.009 0.000 0.680 216 V HN 0.592 nan 8.190 nan 0.000 0.469 217 N N 0.670 119.312 118.700 -0.096 0.000 2.273 217 N HA 0.361 5.099 4.740 -0.004 0.000 0.231 217 N C 1.158 176.657 175.510 -0.018 0.000 1.134 217 N CA 0.528 53.574 53.050 -0.007 0.000 0.856 217 N CB 0.568 38.923 38.487 -0.219 0.000 1.068 217 N HN 0.499 nan 8.380 nan 0.000 0.510 218 A N -0.163 122.560 122.820 -0.163 0.000 2.015 218 A HA 0.162 4.480 4.320 -0.004 0.000 0.219 218 A C 0.114 177.316 177.584 -0.637 0.000 1.163 218 A CA 0.670 52.427 52.037 -0.467 0.000 0.646 218 A CB -0.305 18.145 19.000 -0.917 0.000 0.806 218 A HN 0.244 nan 8.150 nan 0.000 0.448 219 F N -1.488 118.547 119.950 0.141 0.000 2.618 219 F HA 0.564 5.089 4.527 -0.003 0.000 0.332 219 F C -2.329 173.578 175.800 0.179 0.000 1.061 219 F CA -2.869 55.201 58.000 0.115 0.000 0.974 219 F CB 0.623 39.654 39.000 0.052 0.000 1.310 219 F HN -0.219 nan 8.300 nan 0.000 0.491 220 P HA 0.216 nan 4.420 nan 0.000 0.273 220 P C -0.996 176.140 177.300 -0.274 0.000 1.250 220 P CA -0.500 62.645 63.100 0.075 0.000 0.793 220 P CB 0.265 31.950 31.700 -0.025 0.000 1.011 221 A N 1.065 123.420 122.820 -0.774 0.000 2.587 221 A HA -0.098 4.220 4.320 -0.004 0.000 0.235 221 A C 1.070 178.407 177.584 -0.413 0.000 1.044 221 A CA 0.493 51.902 52.037 -1.047 0.000 0.754 221 A CB -0.501 18.046 19.000 -0.755 0.000 0.968 221 A HN 0.585 nan 8.150 nan 0.000 0.509 222 Q N 0.401 120.032 119.800 -0.281 0.000 2.424 222 Q HA 0.020 4.358 4.340 -0.004 0.000 0.204 222 Q C -0.037 176.000 176.000 0.061 0.000 0.933 222 Q CA 0.834 56.642 55.803 0.008 0.000 0.929 222 Q CB 0.085 28.887 28.738 0.108 0.000 1.037 222 Q HN 0.958 nan 8.270 nan 0.000 0.511 223 N N -2.269 116.373 118.700 -0.097 0.000 3.106 223 N HA 0.066 4.804 4.740 -0.004 0.000 0.253 223 N C -0.448 174.962 175.510 -0.167 0.000 1.506 223 N CA -0.681 52.291 53.050 -0.130 0.000 0.876 223 N CB -0.074 38.276 38.487 -0.228 0.000 1.452 223 N HN -0.323 nan 8.380 nan 0.000 0.542 224 N N -0.947 117.617 118.700 -0.227 0.000 2.571 224 N HA -0.003 4.735 4.740 -0.004 0.000 0.189 224 N C -0.064 175.411 175.510 -0.058 0.000 1.154 224 N CA 0.584 53.536 53.050 -0.164 0.000 0.907 224 N CB -0.324 38.046 38.487 -0.195 0.000 0.977 224 N HN 0.447 nan 8.380 nan 0.000 0.449 225 Y N -0.192 120.022 120.300 -0.145 0.000 2.482 225 Y HA 0.263 4.811 4.550 -0.004 0.000 0.270 225 Y C 1.722 177.540 175.900 -0.137 0.000 1.152 225 Y CA -0.429 57.582 58.100 -0.148 0.000 1.292 225 Y CB -0.334 38.016 38.460 -0.184 0.000 1.070 225 Y HN 0.062 nan 8.280 nan 0.000 0.528 226 G N 0.778 109.570 108.800 -0.013 0.000 2.182 226 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.248 226 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.248 226 G C -0.165 174.669 174.900 -0.110 0.000 1.042 226 G CA 0.021 45.075 45.100 -0.077 0.000 0.775 226 G HN 0.255 nan 8.290 nan 0.000 0.501 227 L N -0.570 120.567 121.223 -0.144 0.000 2.334 227 L HA 0.668 5.006 4.340 -0.004 0.000 0.277 227 L C 0.317 177.058 176.870 -0.215 0.000 1.075 227 L CA -1.166 53.595 54.840 -0.132 0.000 0.804 227 L CB 0.978 42.974 42.059 -0.105 0.000 1.174 227 L HN 0.147 nan 8.230 nan 0.000 0.438 228 Y N 0.151 120.314 120.300 -0.229 0.000 2.446 228 Y HA 0.188 4.736 4.550 -0.004 0.000 0.338 228 Y C 0.468 176.380 175.900 0.021 0.000 1.055 228 Y CA -0.509 57.538 58.100 -0.088 0.000 1.101 228 Y CB 1.580 39.975 38.460 -0.109 0.000 1.221 228 Y HN 0.677 nan 8.280 nan 0.000 0.460 229 D N 0.427 120.976 120.400 0.248 0.000 3.076 229 D HA -0.215 4.423 4.640 -0.004 0.000 0.218 229 D C 0.567 176.984 176.300 0.195 0.000 1.156 229 D CA 0.877 55.023 54.000 0.243 0.000 0.921 229 D CB -0.861 40.117 40.800 0.297 0.000 1.113 229 D HN 0.618 nan 8.370 nan 0.000 0.418 230 L N -0.777 120.527 121.223 0.134 0.000 1.988 230 L HA -0.029 4.308 4.340 -0.004 0.000 0.207 230 L C 1.449 178.518 176.870 0.333 0.000 1.071 230 L CA 0.627 55.570 54.840 0.171 0.000 0.744 230 L CB -0.261 41.679 42.059 -0.198 0.000 0.893 230 L HN 0.206 nan 8.230 nan 0.000 0.433 231 L N 0.914 122.261 121.223 0.207 0.000 2.360 231 L HA 0.471 4.809 4.340 -0.004 0.000 0.276 231 L C 0.447 177.375 176.870 0.096 0.000 1.121 231 L CA 0.818 55.757 54.840 0.165 0.000 0.845 231 L CB -0.075 42.067 42.059 0.139 0.000 1.143 231 L HN 0.339 nan 8.230 nan 0.000 0.452 232 G N 4.088 112.890 108.800 0.004 0.000 2.741 232 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.222 232 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.222 232 G C 0.250 175.172 174.900 0.038 0.000 1.364 232 G CA 0.350 45.440 45.100 -0.016 0.000 0.866 232 G HN 1.386 nan 8.290 nan 0.000 0.555 233 N N -3.054 115.714 118.700 0.113 0.000 3.788 233 N HA -0.253 4.485 4.740 -0.004 0.000 0.214 233 N C 0.558 176.218 175.510 0.250 0.000 0.294 233 N CA 4.297 57.462 53.050 0.192 0.000 2.466 233 N CB -1.329 37.235 38.487 0.128 0.000 1.407 233 N HN 2.466 nan 8.380 nan 0.000 0.362 234 V N -3.142 116.868 119.914 0.159 0.000 2.680 234 V HA 0.752 4.870 4.120 -0.004 0.000 0.309 234 V C 0.066 176.198 176.094 0.063 0.000 1.052 234 V CA -0.955 61.444 62.300 0.164 0.000 0.908 234 V CB 1.228 33.179 31.823 0.213 0.000 1.001 234 V HN 0.419 nan 8.190 nan 0.000 0.431 235 W N 1.240 122.529 121.300 -0.018 0.000 2.187 235 W HA 0.374 5.033 4.660 -0.003 0.000 0.348 235 W C 0.603 177.064 176.519 -0.096 0.000 1.282 235 W CA 0.446 57.710 57.345 -0.135 0.000 1.271 235 W CB 0.285 29.579 29.460 -0.277 0.000 1.170 235 W HN 0.641 nan 8.180 nan 0.000 0.583 236 E N 1.433 121.729 120.200 0.161 0.000 2.218 236 E HA 0.133 4.481 4.350 -0.004 0.000 0.263 236 E C -1.242 175.434 176.600 0.127 0.000 0.879 236 E CA -0.974 55.544 56.400 0.196 0.000 0.762 236 E CB 0.851 30.774 29.700 0.371 0.000 1.166 236 E HN 0.300 nan 8.360 nan 0.000 0.415 237 W N 2.603 124.057 121.300 0.257 0.000 2.314 237 W HA -0.006 4.652 4.660 -0.004 0.000 0.339 237 W C 1.126 177.792 176.519 0.245 0.000 1.293 237 W CA 0.246 57.738 57.345 0.245 0.000 1.288 237 W CB 0.479 30.104 29.460 0.275 0.000 1.186 237 W HN 0.378 nan 8.180 nan 0.000 0.566 238 T N -0.415 114.450 114.554 0.519 0.000 2.940 238 T HA 0.639 4.987 4.350 -0.004 0.000 0.288 238 T C 0.732 175.768 174.700 0.560 0.000 1.045 238 T CA -0.410 61.943 62.100 0.423 0.000 1.018 238 T CB 1.742 70.767 68.868 0.262 0.000 1.151 238 T HN 0.489 nan 8.240 nan 0.000 0.529 239 A N 0.907 123.984 122.820 0.427 0.000 2.168 239 A HA 0.303 4.621 4.320 -0.004 0.000 0.215 239 A C 1.304 179.126 177.584 0.397 0.000 1.152 239 A CA 0.085 52.414 52.037 0.487 0.000 0.716 239 A CB -0.747 18.416 19.000 0.272 0.000 0.794 239 A HN 0.736 nan 8.150 nan 0.000 0.465 240 S N 1.699 117.559 115.700 0.267 0.000 2.565 240 S HA 0.418 4.886 4.470 -0.004 0.000 0.274 240 S C -2.588 172.063 174.600 0.084 0.000 1.309 240 S CA -1.014 57.279 58.200 0.154 0.000 1.043 240 S CB 0.803 64.083 63.200 0.133 0.000 0.939 240 S HN 0.284 nan 8.310 nan 0.000 0.504 241 P HA 0.075 nan 4.420 nan 0.000 0.271 241 P C -1.190 176.138 177.300 0.047 0.000 1.216 241 P CA -0.236 62.860 63.100 -0.006 0.000 0.771 241 P CB 0.196 31.881 31.700 -0.025 0.000 0.864 242 Y N 4.283 124.535 120.300 -0.079 0.000 2.383 242 Y HA 0.148 4.696 4.550 -0.003 0.000 0.344 242 Y C 1.286 177.149 175.900 -0.061 0.000 0.986 242 Y CA 0.503 58.563 58.100 -0.066 0.000 1.175 242 Y CB 0.324 38.734 38.460 -0.083 0.000 1.152 242 Y HN 0.622 nan 8.280 nan 0.000 0.511 243 Q N 2.324 121.845 119.800 -0.464 0.000 1.520 243 Q HA -0.317 4.021 4.340 -0.004 0.000 0.380 243 Q C -0.297 175.599 176.000 -0.173 0.000 0.930 243 Q CA 1.227 56.804 55.803 -0.376 0.000 0.725 243 Q CB -1.194 27.225 28.738 -0.531 0.000 4.230 243 Q HN 0.945 nan 8.270 nan 0.000 0.635 244 A N 0.186 122.927 122.820 -0.132 0.000 2.425 244 A HA 0.522 4.840 4.320 -0.004 0.000 0.249 244 A C 1.122 178.674 177.584 -0.054 0.000 1.084 244 A CA 0.694 52.685 52.037 -0.077 0.000 0.781 244 A CB 0.542 19.505 19.000 -0.062 0.000 1.019 244 A HN 0.798 nan 8.150 nan 0.000 0.490 245 A N 1.874 124.667 122.820 -0.044 0.000 1.986 245 A HA -0.161 4.157 4.320 -0.004 0.000 0.220 245 A C 1.607 179.171 177.584 -0.032 0.000 1.171 245 A CA 2.196 54.210 52.037 -0.038 0.000 0.640 245 A CB -0.531 18.452 19.000 -0.029 0.000 0.811 245 A HN 0.872 nan 8.150 nan 0.000 0.451 246 E N 0.246 120.430 120.200 -0.027 0.000 2.268 246 E HA -0.179 4.169 4.350 -0.004 0.000 0.195 246 E C 2.042 178.633 176.600 -0.016 0.000 0.995 246 E CA 1.261 57.649 56.400 -0.019 0.000 0.836 246 E CB -0.262 29.428 29.700 -0.016 0.000 0.763 246 E HN 0.959 nan 8.360 nan 0.000 0.491 247 Q N 0.760 120.551 119.800 -0.015 0.000 2.425 247 Q HA -0.015 4.323 4.340 -0.004 0.000 0.204 247 Q C -0.274 175.723 176.000 -0.006 0.000 0.933 247 Q CA 0.636 56.438 55.803 -0.002 0.000 0.939 247 Q CB -0.098 28.649 28.738 0.015 0.000 1.044 247 Q HN 0.029 nan 8.270 nan 0.000 0.513 248 D N 0.539 120.923 120.400 -0.028 0.000 2.904 248 D HA -0.180 4.458 4.640 -0.004 0.000 0.231 248 D C -1.146 175.111 176.300 -0.072 0.000 1.185 248 D CA 0.956 54.918 54.000 -0.063 0.000 0.783 248 D CB -0.944 39.824 40.800 -0.052 0.000 0.961 248 D HN 0.443 nan 8.370 nan 0.000 0.409 249 M N 1.279 120.846 119.600 -0.054 0.000 2.572 249 M HA 0.550 5.028 4.480 -0.004 0.000 0.299 249 M C 0.108 176.358 176.300 -0.082 0.000 1.205 249 M CA -0.935 54.339 55.300 -0.043 0.000 0.876 249 M CB 2.329 34.972 32.600 0.072 0.000 1.728 249 M HN -0.123 nan 8.290 nan 0.000 0.458 250 R N 0.754 121.192 120.500 -0.104 0.000 2.832 250 R HA 0.703 5.041 4.340 -0.004 0.000 0.271 250 R C -1.258 175.059 176.300 0.029 0.000 0.996 250 R CA -0.959 55.086 56.100 -0.092 0.000 0.977 250 R CB 1.492 31.579 30.300 -0.354 0.000 1.168 250 R HN 0.473 nan 8.270 nan 0.000 0.482 251 V N 3.345 123.309 119.914 0.083 0.000 2.530 251 V HA 0.282 4.400 4.120 -0.004 0.000 0.282 251 V C 0.497 176.568 176.094 -0.037 0.000 1.048 251 V CA -0.381 61.935 62.300 0.026 0.000 0.997 251 V CB 0.913 32.793 31.823 0.095 0.000 0.987 251 V HN 0.397 nan 8.190 nan 0.000 0.477 252 L N 6.126 127.202 121.223 -0.245 0.000 2.331 252 L HA 0.718 5.056 4.340 -0.004 0.000 0.275 252 L C 0.046 176.826 176.870 -0.149 0.000 1.022 252 L CA -0.787 53.878 54.840 -0.291 0.000 0.812 252 L CB 1.488 43.162 42.059 -0.641 0.000 1.257 252 L HN 0.513 nan 8.230 nan 0.000 0.435 253 R N 0.699 121.072 120.500 -0.212 0.000 2.888 253 R HA 0.667 5.005 4.340 -0.004 0.000 0.266 253 R C 0.467 176.447 176.300 -0.534 0.000 1.020 253 R CA -0.078 55.682 56.100 -0.566 0.000 0.963 253 R CB 1.606 30.967 30.300 -1.565 0.000 1.197 253 R HN 0.851 nan 8.270 nan 0.000 0.481 254 G N -0.097 108.329 108.800 -0.624 0.000 2.376 254 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.208 254 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.208 254 G C 0.180 174.761 174.900 -0.532 0.000 1.032 254 G CA 0.079 45.014 45.100 -0.274 0.000 0.641 254 G HN 1.410 nan 8.290 nan 0.000 0.503 255 A N -1.591 120.376 122.820 -1.423 0.000 5.865 255 A HA 0.443 4.761 4.320 -0.004 0.000 0.441 255 A C 0.805 177.732 177.584 -1.096 0.000 1.559 255 A CA 1.897 52.853 52.037 -1.801 0.000 0.547 255 A CB -1.457 17.050 19.000 -0.823 0.000 2.441 255 A HN 2.688 nan 8.150 nan 0.000 0.448 256 S N -0.897 114.338 115.700 -0.776 0.000 2.794 256 S HA 0.716 5.184 4.470 -0.004 0.000 0.299 256 S C 0.901 175.443 174.600 -0.097 0.000 1.179 256 S CA 0.331 58.317 58.200 -0.356 0.000 0.838 256 S CB 0.734 63.733 63.200 -0.336 0.000 1.206 256 S HN 2.357 nan 8.310 nan 0.000 0.523 257 W N 1.106 122.422 121.300 0.026 0.000 2.538 257 W HA 0.059 4.717 4.660 -0.003 0.000 0.254 257 W C 1.101 177.759 176.519 0.232 0.000 1.249 257 W CA 0.956 58.373 57.345 0.120 0.000 1.253 257 W CB -0.986 28.549 29.460 0.125 0.000 1.130 257 W HN 0.699 nan 8.180 nan 0.000 0.618 258 I N -1.436 118.891 120.570 -0.406 0.000 3.860 258 I HA 0.211 4.379 4.170 -0.004 0.000 0.319 258 I C 0.163 176.029 176.117 -0.418 0.000 1.279 258 I CA -0.026 61.009 61.300 -0.442 0.000 1.220 258 I CB -0.285 37.217 38.000 -0.830 0.000 1.027 258 I HN -0.366 nan 8.210 nan 0.000 0.428 259 D N 2.526 122.804 120.400 -0.203 0.000 2.432 259 D HA 0.397 5.035 4.640 -0.004 0.000 0.258 259 D C 0.009 176.277 176.300 -0.054 0.000 1.146 259 D CA 0.184 54.084 54.000 -0.168 0.000 1.015 259 D CB 1.838 42.557 40.800 -0.135 0.000 1.107 259 D HN 0.235 nan 8.370 nan 0.000 0.529 260 T N -3.565 110.952 114.554 -0.063 0.000 2.893 260 T HA 0.562 4.910 4.350 -0.004 0.000 0.293 260 T C 0.746 175.410 174.700 -0.060 0.000 1.027 260 T CA -0.816 61.267 62.100 -0.027 0.000 0.988 260 T CB 1.829 70.673 68.868 -0.040 0.000 1.043 260 T HN 0.248 nan 8.240 nan 0.000 0.461 261 A N 2.015 124.750 122.820 -0.141 0.000 1.933 261 A HA -0.057 4.260 4.320 -0.004 0.000 0.218 261 A C 1.824 179.315 177.584 -0.156 0.000 1.175 261 A CA 1.826 53.701 52.037 -0.270 0.000 0.628 261 A CB -0.756 17.685 19.000 -0.933 0.000 0.814 261 A HN 0.961 nan 8.150 nan 0.000 0.444 262 D N -2.379 117.945 120.400 -0.125 0.000 2.339 262 D HA 0.260 4.898 4.640 -0.004 0.000 0.217 262 D C 1.170 177.446 176.300 -0.040 0.000 1.050 262 D CA 0.839 54.802 54.000 -0.063 0.000 0.856 262 D CB -0.653 40.118 40.800 -0.048 0.000 0.922 262 D HN 0.756 nan 8.370 nan 0.000 0.518 263 G N 0.653 109.423 108.800 -0.049 0.000 2.168 263 G HA2 -0.388 3.570 3.960 -0.004 0.000 0.263 263 G HA3 -0.388 3.570 3.960 -0.004 0.000 0.263 263 G C 1.198 176.058 174.900 -0.066 0.000 0.977 263 G CA 1.077 46.145 45.100 -0.054 0.000 0.659 263 G HN 0.674 nan 8.290 nan 0.000 0.533 264 S N -1.162 114.504 115.700 -0.057 0.000 2.447 264 S HA 0.535 5.003 4.470 -0.004 0.000 0.233 264 S C 1.130 175.669 174.600 -0.101 0.000 1.006 264 S CA 1.577 59.746 58.200 -0.051 0.000 0.957 264 S CB 0.203 63.395 63.200 -0.014 0.000 0.773 264 S HN 2.060 nan 8.310 nan 0.000 0.507 265 A N 0.535 123.246 122.820 -0.182 0.000 2.486 265 A HA 0.678 4.996 4.320 -0.004 0.000 0.300 265 A C 0.246 177.591 177.584 -0.399 0.000 1.048 265 A CA -0.648 51.180 52.037 -0.349 0.000 0.696 265 A CB 0.791 19.448 19.000 -0.571 0.000 1.278 265 A HN 0.180 nan 8.150 nan 0.000 0.405 266 N N -0.112 118.348 118.700 -0.400 0.000 1.192 266 N HA -0.216 4.522 4.740 -0.004 0.000 0.127 266 N C -0.155 175.245 175.510 -0.183 0.000 0.811 266 N CA 1.722 54.598 53.050 -0.290 0.000 0.897 266 N CB -1.036 37.189 38.487 -0.436 0.000 1.110 266 N HN 0.933 nan 8.380 nan 0.000 0.573 267 H N 1.321 120.353 119.070 -0.063 0.000 2.582 267 H HA 0.315 4.869 4.556 -0.004 0.000 0.345 267 H C 0.650 175.950 175.328 -0.047 0.000 1.104 267 H CA -0.192 55.861 56.048 0.008 0.000 1.390 267 H CB 0.613 30.468 29.762 0.154 0.000 1.461 267 H HN 0.263 nan 8.280 nan 0.000 0.551 268 R N 2.375 122.911 120.500 0.061 0.000 2.343 268 R HA 0.303 4.641 4.340 -0.004 0.000 0.326 268 R C -0.756 175.572 176.300 0.048 0.000 1.055 268 R CA -0.424 55.692 56.100 0.026 0.000 0.961 268 R CB 0.013 30.317 30.300 0.008 0.000 0.978 268 R HN 0.730 nan 8.270 nan 0.000 0.443 269 A N 6.721 129.557 122.820 0.026 0.000 2.347 269 A HA 0.348 4.666 4.320 -0.004 0.000 0.287 269 A C -0.257 177.392 177.584 0.107 0.000 1.199 269 A CA -0.447 51.604 52.037 0.024 0.000 0.851 269 A CB 0.209 19.215 19.000 0.009 0.000 1.118 269 A HN 0.989 nan 8.150 nan 0.000 0.525 270 R N 0.837 121.366 120.500 0.049 0.000 2.829 270 R HA 0.476 4.814 4.340 -0.004 0.000 0.267 270 R C 0.011 176.303 176.300 -0.012 0.000 1.051 270 R CA -0.531 55.572 56.100 0.005 0.000 0.927 270 R CB 0.779 30.963 30.300 -0.194 0.000 1.292 270 R HN 0.273 nan 8.270 nan 0.000 0.445 271 V N 0.910 120.772 119.914 -0.087 0.000 2.720 271 V HA -0.177 3.941 4.120 -0.004 0.000 0.256 271 V C 1.683 177.841 176.094 0.107 0.000 1.082 271 V CA 2.700 65.006 62.300 0.010 0.000 1.101 271 V CB -0.569 31.201 31.823 -0.089 0.000 0.693 271 V HN 0.961 nan 8.190 nan 0.000 0.479 272 T N -3.870 110.705 114.554 0.036 0.000 3.060 272 T HA 0.087 4.435 4.350 -0.004 0.000 0.249 272 T C 0.849 175.586 174.700 0.062 0.000 1.079 272 T CA 0.393 62.531 62.100 0.064 0.000 1.013 272 T CB -0.443 68.439 68.868 0.024 0.000 0.975 272 T HN 0.425 nan 8.240 nan 0.000 0.518 273 T N 4.302 118.880 114.554 0.042 0.000 2.908 273 T HA 0.297 4.645 4.350 -0.004 0.000 0.301 273 T C 0.198 174.960 174.700 0.104 0.000 1.019 273 T CA -0.159 61.981 62.100 0.067 0.000 1.152 273 T CB 0.189 69.056 68.868 -0.002 0.000 0.966 273 T HN 0.665 nan 8.240 nan 0.000 0.540 274 R N 2.610 123.214 120.500 0.174 0.000 2.739 274 R HA 0.798 5.136 4.340 -0.004 0.000 0.271 274 R C -1.074 175.206 176.300 -0.034 0.000 1.010 274 R CA -1.104 55.066 56.100 0.117 0.000 0.897 274 R CB 1.743 32.084 30.300 0.068 0.000 1.236 274 R HN 0.714 nan 8.270 nan 0.000 0.466 275 M N -0.322 119.073 119.600 -0.342 0.000 2.924 275 M HA 0.705 5.183 4.480 -0.004 0.000 0.271 275 M C -1.214 174.655 176.300 -0.719 0.000 1.280 275 M CA -0.922 54.066 55.300 -0.520 0.000 0.813 275 M CB 2.097 34.211 32.600 -0.809 0.000 1.658 275 M HN 0.663 nan 8.290 nan 0.000 0.467 276 G N 0.429 108.543 108.800 -1.144 0.000 2.432 276 G HA2 0.650 4.608 3.960 -0.004 0.000 0.331 276 G HA3 0.650 4.608 3.960 -0.004 0.000 0.331 276 G C -2.009 172.445 174.900 -0.743 0.000 1.170 276 G CA -0.714 43.603 45.100 -1.305 0.000 0.943 276 G HN 0.900 nan 8.290 nan 0.000 0.483 277 N N -0.756 117.678 118.700 -0.443 0.000 2.367 277 N HA 0.363 5.101 4.740 -0.004 0.000 0.278 277 N C -0.184 175.313 175.510 -0.021 0.000 1.117 277 N CA -0.620 52.276 53.050 -0.256 0.000 0.867 277 N CB 1.906 40.162 38.487 -0.384 0.000 1.649 277 N HN 0.641 nan 8.380 nan 0.000 0.479 278 T N 0.456 115.014 114.554 0.005 0.000 2.928 278 T HA 0.164 4.512 4.350 -0.004 0.000 0.305 278 T C -1.610 173.169 174.700 0.132 0.000 1.035 278 T CA -0.886 61.234 62.100 0.034 0.000 1.145 278 T CB 1.119 69.996 68.868 0.015 0.000 0.963 278 T HN 0.387 nan 8.240 nan 0.000 0.545 279 P HA -0.045 nan 4.420 nan 0.000 0.226 279 P C 0.603 177.892 177.300 -0.018 0.000 1.153 279 P CA 0.896 63.913 63.100 -0.138 0.000 0.777 279 P CB 0.027 31.561 31.700 -0.278 0.000 0.794 280 D N -1.669 118.786 120.400 0.091 0.000 2.339 280 D HA 0.036 4.674 4.640 -0.004 0.000 0.217 280 D C 0.424 176.819 176.300 0.159 0.000 1.050 280 D CA -0.100 54.003 54.000 0.172 0.000 0.856 280 D CB -0.627 40.338 40.800 0.275 0.000 0.922 280 D HN -0.067 nan 8.370 nan 0.000 0.518 281 S N -0.070 115.750 115.700 0.200 0.000 2.589 281 S HA 0.606 5.074 4.470 -0.004 0.000 0.265 281 S C 0.223 175.017 174.600 0.323 0.000 1.342 281 S CA -0.006 58.311 58.200 0.196 0.000 1.005 281 S CB 1.021 64.343 63.200 0.204 0.000 0.909 281 S HN 0.582 nan 8.310 nan 0.000 0.555 282 A N 1.016 123.969 122.820 0.221 0.000 2.599 282 A HA 0.764 5.082 4.320 -0.004 0.000 0.294 282 A C -0.526 177.230 177.584 0.287 0.000 1.055 282 A CA -0.412 51.796 52.037 0.285 0.000 0.683 282 A CB 1.115 20.297 19.000 0.303 0.000 1.278 282 A HN 1.295 nan 8.150 nan 0.000 0.412 283 S N -0.272 115.580 115.700 0.254 0.000 2.655 283 S HA 0.557 5.024 4.470 -0.004 0.000 0.266 283 S C -0.872 173.714 174.600 -0.023 0.000 1.149 283 S CA 0.246 58.590 58.200 0.240 0.000 0.818 283 S CB 1.017 64.232 63.200 0.025 0.000 1.130 283 S HN 1.259 nan 8.310 nan 0.000 0.476 284 D N 0.271 120.788 120.400 0.195 0.000 2.325 284 D HA 0.109 4.747 4.640 -0.004 0.000 0.234 284 D C 0.495 177.135 176.300 0.566 0.000 1.122 284 D CA -0.059 54.095 54.000 0.256 0.000 0.850 284 D CB -0.746 40.370 40.800 0.528 0.000 0.921 284 D HN 0.583 nan 8.370 nan 0.000 0.513 285 N N 0.272 119.248 118.700 0.460 0.000 2.451 285 N HA 0.157 4.895 4.740 -0.004 0.000 0.271 285 N C -0.783 174.920 175.510 0.322 0.000 1.410 285 N CA -0.552 52.782 53.050 0.472 0.000 0.884 285 N CB 0.261 38.931 38.487 0.306 0.000 1.332 285 N HN 0.140 nan 8.380 nan 0.000 0.498 286 L N -0.270 121.084 121.223 0.219 0.000 2.470 286 L HA 0.883 5.221 4.340 -0.004 0.000 0.268 286 L C -0.311 176.670 176.870 0.184 0.000 0.964 286 L CA -0.253 54.667 54.840 0.133 0.000 0.839 286 L CB 1.668 43.697 42.059 -0.051 0.000 1.276 286 L HN 0.188 nan 8.230 nan 0.000 0.403 287 G N 2.692 111.629 108.800 0.227 0.000 3.107 287 G HA2 0.774 4.732 3.960 -0.004 0.000 0.233 287 G HA3 0.774 4.732 3.960 -0.004 0.000 0.233 287 G C -1.356 173.880 174.900 0.560 0.000 1.168 287 G CA 0.078 45.390 45.100 0.355 0.000 0.801 287 G HN 0.953 nan 8.290 nan 0.000 0.605 288 F N -1.459 118.628 119.950 0.229 0.000 2.807 288 F HA 0.824 5.349 4.527 -0.003 0.000 0.316 288 F C -0.884 175.051 175.800 0.224 0.000 1.162 288 F CA -1.434 56.734 58.000 0.280 0.000 0.910 288 F CB 1.077 40.277 39.000 0.333 0.000 1.314 288 F HN 0.837 nan 8.300 nan 0.000 0.454 289 R N 0.597 121.302 120.500 0.342 0.000 2.836 289 R HA 0.912 5.250 4.340 -0.004 0.000 0.269 289 R C -1.781 174.755 176.300 0.392 0.000 1.010 289 R CA -0.748 55.477 56.100 0.208 0.000 0.930 289 R CB 1.501 31.919 30.300 0.196 0.000 1.218 289 R HN 0.872 nan 8.270 nan 0.000 0.473 290 c N 0.462 119.246 118.600 0.307 0.000 2.349 290 c HA 0.962 5.530 4.570 -0.004 0.000 0.361 290 c C 0.307 174.533 174.090 0.226 0.000 1.189 290 c CA -0.082 56.423 56.329 0.294 0.000 2.155 290 c CB 1.193 43.873 42.510 0.283 0.000 2.336 290 c HN 0.929 nan 8.230 nan 0.000 0.540 291 A N 0.436 123.376 122.820 0.200 0.000 2.486 291 A HA 1.034 5.352 4.320 -0.004 0.000 0.289 291 A C -0.977 176.691 177.584 0.141 0.000 1.176 291 A CA -0.154 52.004 52.037 0.201 0.000 0.757 291 A CB 1.246 20.392 19.000 0.243 0.000 1.337 291 A HN 1.788 nan 8.150 nan 0.000 0.423 292 A N 0.055 122.968 122.820 0.155 0.000 2.612 292 A HA 0.645 4.963 4.320 -0.004 0.000 0.293 292 A C -1.646 176.011 177.584 0.122 0.000 1.075 292 A CA -0.674 51.421 52.037 0.097 0.000 0.680 292 A CB 0.747 19.775 19.000 0.047 0.000 1.279 292 A HN 0.701 nan 8.150 nan 0.000 0.411 293 D N 1.372 121.818 120.400 0.076 0.000 2.423 293 D HA 0.447 5.085 4.640 -0.004 0.000 0.238 293 D C 0.938 177.269 176.300 0.051 0.000 1.142 293 D CA 1.108 55.151 54.000 0.071 0.000 0.884 293 D CB 1.068 41.889 40.800 0.036 0.000 1.199 293 D HN 0.812 nan 8.370 nan 0.000 0.438 294 A N 0.000 122.848 122.820 0.047 0.000 2.254 294 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 294 A CA 0.000 52.041 52.037 0.008 0.000 0.836 294 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486