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 1k86_1_B DATA FIRST_RESID 57 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGARCKTLLE KPKLFFIQAC RGTELDDGIQ XXXXXXXXXX DATA SEQUENCE XXXXXKIPVE ADFLFAYSTV PGYYSWRSPG RGSWFVQALC SILEEHGKDL DATA SEQUENCE EIMQILTRVN DRVARHFESQ SDDPHFHEKK QIPCVVSMLT KELYFSQ 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 57 T HA 0.000 nan 4.350 nan 0.000 0.228 57 T C 0.000 174.536 174.700 -0.273 0.000 1.109 57 T CA 0.000 61.975 62.100 -0.208 0.000 1.349 57 T CB 0.000 68.665 68.868 -0.338 0.000 0.612 58 Y N 2.647 122.930 120.300 -0.028 0.000 2.507 58 Y HA 0.460 5.010 4.550 -0.000 0.000 0.254 58 Y C 0.897 176.758 175.900 -0.065 0.000 1.171 58 Y CA -0.604 57.470 58.100 -0.044 0.000 1.238 58 Y CB 0.690 39.140 38.460 -0.017 0.000 1.148 58 Y HN 0.530 nan 8.280 nan 0.000 0.525 59 Q N -1.850 117.985 119.800 0.058 0.000 2.421 59 Q HA 0.302 4.642 4.340 -0.000 0.000 0.280 59 Q C -1.556 174.441 176.000 -0.004 0.000 1.085 59 Q CA -1.246 54.573 55.803 0.028 0.000 0.807 59 Q CB 1.055 29.906 28.738 0.188 0.000 1.405 59 Q HN 0.056 nan 8.270 nan 0.000 0.419 60 Y N 1.710 122.074 120.300 0.106 0.000 2.717 60 Y HA -0.035 4.514 4.550 -0.001 0.000 0.330 60 Y C 0.633 176.608 175.900 0.125 0.000 1.217 60 Y CA 0.477 58.636 58.100 0.099 0.000 1.506 60 Y CB 0.239 38.739 38.460 0.066 0.000 1.268 60 Y HN 0.719 nan 8.280 nan 0.000 0.561 61 N N 3.984 122.878 118.700 0.324 0.000 2.416 61 N HA 0.006 4.745 4.740 -0.000 0.000 0.265 61 N C -0.231 175.516 175.510 0.396 0.000 1.195 61 N CA 0.054 53.269 53.050 0.274 0.000 0.943 61 N CB 0.340 38.967 38.487 0.233 0.000 1.115 61 N HN 0.451 nan 8.380 nan 0.000 0.481 62 M N 1.848 121.619 119.600 0.285 0.000 2.637 62 M HA 0.123 4.603 4.480 -0.000 0.000 0.286 62 M C 0.072 176.542 176.300 0.283 0.000 1.246 62 M CA -0.120 55.364 55.300 0.308 0.000 0.978 62 M CB -1.554 31.164 32.600 0.197 0.000 1.417 62 M HN 0.522 nan 8.290 nan 0.000 0.487 63 N N 1.185 119.988 118.700 0.171 0.000 3.083 63 N HA 0.354 5.094 4.740 -0.000 0.000 0.260 63 N C -1.615 173.751 175.510 -0.240 0.000 1.163 63 N CA 0.061 53.095 53.050 -0.026 0.000 1.060 63 N CB 0.234 38.650 38.487 -0.120 0.000 1.345 63 N HN -0.086 nan 8.380 nan 0.000 0.515 64 F N -0.517 119.442 119.950 0.015 0.000 2.620 64 F HA 0.346 4.873 4.527 -0.000 0.000 0.320 64 F C 1.655 177.459 175.800 0.006 0.000 1.069 64 F CA -1.017 56.992 58.000 0.016 0.000 0.953 64 F CB 1.255 40.269 39.000 0.024 0.000 1.322 64 F HN 0.193 nan 8.300 nan 0.000 0.479 65 E N 0.583 120.906 120.200 0.205 0.000 2.114 65 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 65 E C -0.266 176.391 176.600 0.095 0.000 1.008 65 E CA 1.615 58.082 56.400 0.111 0.000 0.810 65 E CB 0.192 29.951 29.700 0.098 0.000 0.739 65 E HN 0.551 nan 8.360 nan 0.000 0.456 66 K N -1.628 118.841 120.400 0.116 0.000 2.536 66 K HA 0.212 4.532 4.320 -0.000 0.000 0.269 66 K C 0.485 177.085 176.600 0.001 0.000 0.965 66 K CA -0.694 55.620 56.287 0.045 0.000 0.860 66 K CB 0.772 33.290 32.500 0.030 0.000 1.423 66 K HN -0.053 nan 8.250 nan 0.000 0.438 67 L N 0.319 121.479 121.223 -0.104 0.000 2.042 67 L HA -0.058 4.281 4.340 -0.000 0.000 0.210 67 L C 0.732 177.446 176.870 -0.260 0.000 1.076 67 L CA 2.388 57.070 54.840 -0.262 0.000 0.749 67 L CB -0.209 41.514 42.059 -0.559 0.000 0.893 67 L HN 1.136 nan 8.230 nan 0.000 0.432 68 G N -0.951 107.771 108.800 -0.131 0.000 2.334 68 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.315 68 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.315 68 G C -1.451 173.596 174.900 0.246 0.000 1.284 68 G CA -0.396 44.749 45.100 0.074 0.000 0.985 68 G HN 0.089 nan 8.290 nan 0.000 0.504 69 K N -1.400 119.231 120.400 0.386 0.000 2.098 69 K HA 0.642 4.962 4.320 -0.000 0.000 0.258 69 K C -0.828 175.882 176.600 0.183 0.000 0.973 69 K CA -0.509 55.997 56.287 0.364 0.000 0.898 69 K CB 1.626 34.392 32.500 0.443 0.000 1.057 69 K HN 0.993 nan 8.250 nan 0.000 0.447 70 C N 6.431 125.769 119.300 0.063 0.000 2.356 70 C HA 0.515 4.975 4.460 -0.000 0.000 0.324 70 C C -0.703 174.182 174.990 -0.175 0.000 1.167 70 C CA -0.762 58.089 59.018 -0.279 0.000 1.420 70 C CB -0.906 26.630 27.740 -0.340 0.000 2.036 70 C HN 0.782 nan 8.230 nan 0.000 0.435 71 I N 7.196 127.632 120.570 -0.223 0.000 2.304 71 I HA 0.389 4.558 4.170 -0.000 0.000 0.291 71 I C -0.076 175.996 176.117 -0.075 0.000 1.018 71 I CA -0.052 61.245 61.300 -0.004 0.000 1.260 71 I CB 0.941 39.038 38.000 0.162 0.000 1.390 71 I HN 0.525 nan 8.210 nan 0.000 0.475 72 I N 7.559 128.123 120.570 -0.010 0.000 2.354 72 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 72 I C -0.234 175.929 176.117 0.077 0.000 0.989 72 I CA -0.512 60.764 61.300 -0.041 0.000 1.188 72 I CB 1.669 39.617 38.000 -0.087 0.000 1.342 72 I HN 0.410 nan 8.210 nan 0.000 0.457 73 I N 6.365 126.970 120.570 0.058 0.000 2.354 73 I HA 0.205 4.375 4.170 -0.000 0.000 0.286 73 I C 0.057 176.210 176.117 0.059 0.000 1.007 73 I CA -0.198 61.156 61.300 0.089 0.000 1.167 73 I CB 0.971 39.017 38.000 0.077 0.000 1.320 73 I HN 0.586 nan 8.210 nan 0.000 0.458 74 N N 6.115 124.845 118.700 0.049 0.000 2.589 74 N HA 0.222 4.962 4.740 -0.000 0.000 0.232 74 N C -0.874 174.635 175.510 -0.001 0.000 1.015 74 N CA -0.523 52.539 53.050 0.021 0.000 0.931 74 N CB 0.434 38.922 38.487 0.002 0.000 1.150 74 N HN 0.491 nan 8.380 nan 0.000 0.512 75 N N 2.980 121.687 118.700 0.011 0.000 2.527 75 N HA 0.071 4.811 4.740 -0.000 0.000 0.236 75 N C 0.429 175.907 175.510 -0.053 0.000 0.999 75 N CA -0.168 52.833 53.050 -0.082 0.000 0.935 75 N CB 1.757 40.240 38.487 -0.006 0.000 1.132 75 N HN 0.588 nan 8.380 nan 0.000 0.511 76 K N 1.521 121.843 120.400 -0.129 0.000 2.214 76 K HA 0.195 4.515 4.320 -0.000 0.000 0.201 76 K C -0.253 176.363 176.600 0.026 0.000 1.049 76 K CA 0.468 56.756 56.287 0.001 0.000 0.978 76 K CB 0.416 32.912 32.500 -0.006 0.000 0.842 76 K HN 0.342 nan 8.250 nan 0.000 0.474 77 N N 0.371 118.944 118.700 -0.211 0.000 2.405 77 N HA 0.255 4.995 4.740 -0.000 0.000 0.299 77 N C -1.320 173.938 175.510 -0.419 0.000 1.075 77 N CA -0.234 52.750 53.050 -0.109 0.000 0.884 77 N CB 1.327 39.779 38.487 -0.058 0.000 1.194 77 N HN -0.086 nan 8.380 nan 0.000 0.491 78 F N -0.188 119.806 119.950 0.074 0.000 2.563 78 F HA 0.263 4.790 4.527 -0.001 0.000 0.316 78 F C 0.427 176.265 175.800 0.064 0.000 1.076 78 F CA -1.039 57.014 58.000 0.089 0.000 0.921 78 F CB 1.053 40.127 39.000 0.122 0.000 1.209 78 F HN 0.160 nan 8.300 nan 0.000 0.462 79 D N 1.581 122.110 120.400 0.215 0.000 2.488 79 D HA -0.020 4.620 4.640 -0.000 0.000 0.238 79 D C 1.209 177.592 176.300 0.138 0.000 1.138 79 D CA 0.250 54.332 54.000 0.137 0.000 0.873 79 D CB 0.966 41.833 40.800 0.112 0.000 1.183 79 D HN 0.468 nan 8.370 nan 0.000 0.458 80 K N 1.733 122.188 120.400 0.092 0.000 2.074 80 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 80 K C 1.641 178.275 176.600 0.058 0.000 1.048 80 K CA 1.005 57.331 56.287 0.066 0.000 0.926 80 K CB -0.466 32.061 32.500 0.046 0.000 0.713 80 K HN 0.287 nan 8.250 nan 0.000 0.444 81 V N 1.008 120.959 119.914 0.062 0.000 2.453 81 V HA -0.309 3.811 4.120 -0.000 0.000 0.252 81 V C 2.214 178.347 176.094 0.066 0.000 1.068 81 V CA 2.371 64.704 62.300 0.055 0.000 1.070 81 V CB -1.082 30.773 31.823 0.054 0.000 0.664 81 V HN 0.747 nan 8.190 nan 0.000 0.461 82 T N -2.841 111.773 114.554 0.101 0.000 3.072 82 T HA 0.128 4.477 4.350 -0.000 0.000 0.266 82 T C 1.720 176.444 174.700 0.040 0.000 1.127 82 T CA 1.183 63.361 62.100 0.130 0.000 1.107 82 T CB 0.115 69.129 68.868 0.244 0.000 0.910 82 T HN 0.978 nan 8.240 nan 0.000 0.513 83 G N 1.263 110.066 108.800 0.004 0.000 2.245 83 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 83 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 83 G C 0.183 174.995 174.900 -0.148 0.000 0.985 83 G CA 0.407 45.475 45.100 -0.054 0.000 0.625 83 G HN 0.510 nan 8.290 nan 0.000 0.536 84 M N 1.489 120.950 119.600 -0.231 0.000 2.217 84 M HA 0.512 4.992 4.480 -0.000 0.000 0.354 84 M C 1.126 177.295 176.300 -0.219 0.000 1.225 84 M CA -0.133 54.861 55.300 -0.510 0.000 1.137 84 M CB 0.364 32.390 32.600 -0.956 0.000 1.576 84 M HN 0.309 nan 8.290 nan 0.000 0.461 85 G N 1.810 110.502 108.800 -0.179 0.000 2.521 85 G HA2 0.537 4.496 3.960 -0.000 0.000 0.323 85 G HA3 0.537 4.496 3.960 -0.000 0.000 0.323 85 G C -0.589 174.439 174.900 0.214 0.000 1.211 85 G CA -0.728 44.396 45.100 0.039 0.000 0.979 85 G HN 0.533 nan 8.290 nan 0.000 0.490 86 V N 0.305 120.331 119.914 0.187 0.000 2.720 86 V HA -0.010 4.110 4.120 -0.000 0.000 0.307 86 V C 0.806 176.996 176.094 0.161 0.000 1.071 86 V CA 0.691 63.109 62.300 0.197 0.000 1.199 86 V CB 0.475 32.367 31.823 0.115 0.000 0.900 86 V HN 0.612 nan 8.190 nan 0.000 0.494 87 R N 3.961 124.553 120.500 0.152 0.000 3.070 87 R HA 0.240 4.580 4.340 -0.000 0.000 0.252 87 R C -0.223 176.110 176.300 0.055 0.000 1.370 87 R CA -0.419 55.713 56.100 0.053 0.000 1.482 87 R CB -0.073 30.210 30.300 -0.028 0.000 1.220 87 R HN 0.658 nan 8.270 nan 0.000 0.622 88 N N 1.051 119.789 118.700 0.064 0.000 2.440 88 N HA 0.003 4.743 4.740 -0.000 0.000 0.265 88 N C 1.145 176.689 175.510 0.058 0.000 1.239 88 N CA 1.114 54.199 53.050 0.059 0.000 0.909 88 N CB 1.444 39.968 38.487 0.062 0.000 1.066 88 N HN 0.830 nan 8.380 nan 0.000 0.474 89 G N 1.224 110.052 108.800 0.046 0.000 2.231 89 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.206 89 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.206 89 G C 1.011 175.934 174.900 0.039 0.000 0.996 89 G CA 0.390 45.517 45.100 0.044 0.000 0.645 89 G HN 0.549 nan 8.290 nan 0.000 0.498 90 T N 0.358 114.932 114.554 0.034 0.000 2.821 90 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 90 T C 1.993 176.708 174.700 0.025 0.000 1.046 90 T CA 2.102 64.218 62.100 0.028 0.000 1.139 90 T CB -0.295 68.587 68.868 0.023 0.000 0.871 90 T HN 0.303 nan 8.240 nan 0.000 0.454 91 D N 0.883 121.296 120.400 0.023 0.000 2.149 91 D HA -0.080 4.560 4.640 -0.000 0.000 0.198 91 D C 2.066 178.384 176.300 0.031 0.000 0.990 91 D CA 1.017 55.029 54.000 0.020 0.000 0.839 91 D CB -0.231 40.578 40.800 0.016 0.000 0.948 91 D HN 0.473 nan 8.370 nan 0.000 0.460 92 K N 0.614 121.034 120.400 0.033 0.000 2.057 92 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 92 K C 1.393 178.016 176.600 0.038 0.000 1.049 92 K CA 1.330 57.639 56.287 0.037 0.000 0.931 92 K CB 0.204 32.725 32.500 0.037 0.000 0.714 92 K HN -0.081 nan 8.250 nan 0.000 0.440 93 D N 0.449 120.871 120.400 0.036 0.000 2.097 93 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 93 D C 1.846 178.158 176.300 0.021 0.000 0.984 93 D CA 1.418 55.437 54.000 0.031 0.000 0.826 93 D CB -0.266 40.558 40.800 0.040 0.000 0.973 93 D HN 0.370 nan 8.370 nan 0.000 0.460 94 A N 0.883 123.718 122.820 0.025 0.000 1.933 94 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 94 A C 2.137 179.778 177.584 0.095 0.000 1.175 94 A CA 1.966 54.020 52.037 0.027 0.000 0.628 94 A CB -0.519 18.488 19.000 0.012 0.000 0.814 94 A HN 0.220 nan 8.150 nan 0.000 0.444 95 E N -0.024 120.242 120.200 0.111 0.000 2.107 95 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 95 E C 1.946 178.630 176.600 0.139 0.000 0.982 95 E CA 1.320 57.846 56.400 0.210 0.000 0.809 95 E CB -0.330 29.452 29.700 0.136 0.000 0.756 95 E HN 0.471 nan 8.360 nan 0.000 0.459 96 A N 0.593 123.442 122.820 0.049 0.000 1.872 96 A HA -0.075 4.245 4.320 -0.000 0.000 0.214 96 A C 2.237 179.798 177.584 -0.037 0.000 1.187 96 A CA 1.223 53.252 52.037 -0.015 0.000 0.614 96 A CB -0.758 18.238 19.000 -0.008 0.000 0.826 96 A HN 0.328 nan 8.150 nan 0.000 0.442 97 L N -1.226 119.988 121.223 -0.016 0.000 2.042 97 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 97 L C 2.551 179.427 176.870 0.011 0.000 1.076 97 L CA 1.786 56.599 54.840 -0.045 0.000 0.749 97 L CB -0.633 41.325 42.059 -0.168 0.000 0.893 97 L HN 0.615 nan 8.230 nan 0.000 0.432 98 F N 1.059 120.964 119.950 -0.075 0.000 2.102 98 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 98 F C 2.345 178.146 175.800 0.003 0.000 1.105 98 F CA 1.454 59.423 58.000 -0.050 0.000 1.239 98 F CB -0.481 38.484 39.000 -0.058 0.000 0.991 98 F HN -0.147 nan 8.300 nan 0.000 0.474 99 K N -0.005 119.832 120.400 -0.938 0.000 2.026 99 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 99 K C 2.456 178.828 176.600 -0.380 0.000 1.048 99 K CA 1.545 57.302 56.287 -0.882 0.000 0.929 99 K CB -1.123 31.032 32.500 -0.576 0.000 0.713 99 K HN 0.503 nan 8.250 nan 0.000 0.439 100 C N 0.694 119.868 119.300 -0.211 0.000 2.436 100 C HA -0.126 4.333 4.460 -0.000 0.000 0.277 100 C C 2.400 177.304 174.990 -0.143 0.000 1.241 100 C CA 0.690 59.625 59.018 -0.138 0.000 1.721 100 C CB -1.066 26.634 27.740 -0.066 0.000 2.043 100 C HN 0.372 nan 8.230 nan 0.000 0.472 101 F N 0.999 120.799 119.950 -0.250 0.000 2.365 101 F HA 0.064 4.591 4.527 -0.000 0.000 0.300 101 F C 2.602 178.373 175.800 -0.048 0.000 1.090 101 F CA 1.540 59.411 58.000 -0.215 0.000 1.408 101 F CB -0.636 38.141 39.000 -0.372 0.000 1.060 101 F HN 0.297 nan 8.300 nan 0.000 0.534 102 R N 0.110 120.630 120.500 0.032 0.000 2.075 102 R HA -0.115 4.225 4.340 -0.000 0.000 0.226 102 R C 2.472 178.745 176.300 -0.045 0.000 1.114 102 R CA 1.465 57.580 56.100 0.025 0.000 0.972 102 R CB -0.332 29.942 30.300 -0.044 0.000 0.869 102 R HN 0.297 nan 8.270 nan 0.000 0.437 103 S N 0.254 115.886 115.700 -0.114 0.000 2.474 103 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 103 S C 1.920 176.445 174.600 -0.124 0.000 0.997 103 S CA 0.679 58.810 58.200 -0.116 0.000 0.949 103 S CB -0.222 62.898 63.200 -0.133 0.000 0.766 103 S HN 0.366 nan 8.310 nan 0.000 0.517 104 L N 0.497 121.622 121.223 -0.164 0.000 2.395 104 L HA 0.223 4.563 4.340 -0.000 0.000 0.218 104 L C 2.043 178.789 176.870 -0.206 0.000 1.130 104 L CA 0.769 55.469 54.840 -0.232 0.000 0.826 104 L CB -0.475 41.325 42.059 -0.430 0.000 0.941 104 L HN 0.681 nan 8.230 nan 0.000 0.451 105 G N -1.204 107.522 108.800 -0.124 0.000 2.192 105 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.193 105 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.193 105 G C 0.084 174.897 174.900 -0.146 0.000 0.999 105 G CA -0.673 44.344 45.100 -0.139 0.000 0.659 105 G HN 0.089 nan 8.290 nan 0.000 0.503 106 F N 2.027 121.924 119.950 -0.088 0.000 2.410 106 F HA 0.405 4.931 4.527 -0.001 0.000 0.334 106 F C 0.539 176.351 175.800 0.021 0.000 1.134 106 F CA -0.195 57.788 58.000 -0.028 0.000 1.227 106 F CB 0.721 39.722 39.000 0.001 0.000 1.194 106 F HN -0.062 nan 8.300 nan 0.000 0.571 107 D N 2.840 123.386 120.400 0.244 0.000 2.441 107 D HA 0.187 4.826 4.640 -0.000 0.000 0.221 107 D C -0.399 176.008 176.300 0.179 0.000 1.156 107 D CA 0.044 54.145 54.000 0.168 0.000 0.896 107 D CB 0.852 41.728 40.800 0.128 0.000 1.028 107 D HN 0.032 nan 8.370 nan 0.000 0.509 108 V N 3.148 123.167 119.914 0.175 0.000 2.583 108 V HA 0.321 4.441 4.120 -0.000 0.000 0.287 108 V C 0.723 176.845 176.094 0.047 0.000 1.051 108 V CA -0.423 61.956 62.300 0.132 0.000 1.010 108 V CB 0.959 32.923 31.823 0.235 0.000 0.988 108 V HN 0.304 nan 8.190 nan 0.000 0.478 109 I N 4.399 124.977 120.570 0.013 0.000 2.499 109 I HA 0.486 4.656 4.170 -0.000 0.000 0.288 109 I C -0.838 175.220 176.117 -0.098 0.000 1.048 109 I CA -0.790 60.471 61.300 -0.066 0.000 1.062 109 I CB 2.179 40.196 38.000 0.029 0.000 1.238 109 I HN 0.272 nan 8.210 nan 0.000 0.426 110 V N 6.171 125.932 119.914 -0.255 0.000 2.384 110 V HA 0.413 4.533 4.120 -0.000 0.000 0.287 110 V C -0.922 175.000 176.094 -0.288 0.000 1.020 110 V CA -0.672 61.514 62.300 -0.191 0.000 0.850 110 V CB 1.172 32.861 31.823 -0.223 0.000 0.987 110 V HN 0.422 nan 8.190 nan 0.000 0.436 111 Y N 2.973 123.239 120.300 -0.056 0.000 2.409 111 Y HA 0.587 5.137 4.550 -0.000 0.000 0.339 111 Y C 0.287 176.158 175.900 -0.047 0.000 1.033 111 Y CA -0.688 57.387 58.100 -0.041 0.000 1.094 111 Y CB 1.853 40.305 38.460 -0.014 0.000 1.210 111 Y HN 0.677 nan 8.280 nan 0.000 0.456 112 N N 1.644 120.393 118.700 0.080 0.000 2.240 112 N HA 0.313 5.052 4.740 -0.000 0.000 0.302 112 N C -1.992 173.512 175.510 -0.011 0.000 1.106 112 N CA -0.965 52.093 53.050 0.013 0.000 0.778 112 N CB 1.317 39.787 38.487 -0.028 0.000 1.431 112 N HN 0.472 nan 8.380 nan 0.000 0.479 113 D N 0.034 120.392 120.400 -0.071 0.000 2.890 113 D HA -0.174 4.466 4.640 -0.000 0.000 0.226 113 D C -0.676 175.575 176.300 -0.082 0.000 1.207 113 D CA 0.601 54.516 54.000 -0.142 0.000 0.764 113 D CB -1.185 39.534 40.800 -0.135 0.000 0.948 113 D HN 0.391 nan 8.370 nan 0.000 0.404 114 C N 1.047 120.317 119.300 -0.051 0.000 2.398 114 C HA 0.588 5.048 4.460 -0.000 0.000 0.364 114 C C 1.415 176.398 174.990 -0.012 0.000 1.219 114 C CA -0.550 58.462 59.018 -0.009 0.000 2.312 114 C CB 1.337 29.085 27.740 0.012 0.000 2.428 114 C HN 0.599 nan 8.230 nan 0.000 0.564 115 S N 0.566 116.269 115.700 0.005 0.000 2.693 115 S HA 0.224 4.694 4.470 -0.000 0.000 0.276 115 S C 0.862 175.480 174.600 0.031 0.000 1.192 115 S CA -0.594 57.618 58.200 0.020 0.000 0.994 115 S CB 0.324 63.534 63.200 0.017 0.000 1.012 115 S HN 0.801 nan 8.310 nan 0.000 0.550 116 C N 0.682 120.006 119.300 0.040 0.000 2.413 116 C HA -0.009 4.451 4.460 -0.000 0.000 0.276 116 C C 3.218 178.225 174.990 0.028 0.000 1.236 116 C CA 1.180 60.220 59.018 0.038 0.000 1.735 116 C CB -2.084 25.672 27.740 0.025 0.000 2.031 116 C HN 0.995 nan 8.230 nan 0.000 0.474 117 A N 0.566 123.398 122.820 0.019 0.000 1.940 117 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 117 A C 2.068 179.651 177.584 -0.002 0.000 1.176 117 A CA 2.379 54.423 52.037 0.011 0.000 0.631 117 A CB -0.486 18.519 19.000 0.008 0.000 0.814 117 A HN 0.554 nan 8.150 nan 0.000 0.446 118 K N -0.190 120.207 120.400 -0.005 0.000 2.057 118 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 118 K C 1.925 178.490 176.600 -0.059 0.000 1.050 118 K CA 1.870 58.141 56.287 -0.028 0.000 0.935 118 K CB -0.456 32.036 32.500 -0.014 0.000 0.715 118 K HN 0.506 nan 8.250 nan 0.000 0.439 119 M N 0.288 119.871 119.600 -0.028 0.000 2.108 119 M HA -0.197 4.283 4.480 -0.000 0.000 0.261 119 M C 2.198 178.499 176.300 0.002 0.000 1.066 119 M CA 1.553 56.841 55.300 -0.019 0.000 1.107 119 M CB -0.325 32.300 32.600 0.042 0.000 1.356 119 M HN 0.161 nan 8.290 nan 0.000 0.406 120 Q N 0.186 120.001 119.800 0.025 0.000 2.046 120 Q HA -0.200 4.140 4.340 -0.000 0.000 0.200 120 Q C 1.619 177.561 176.000 -0.096 0.000 0.975 120 Q CA 1.852 57.682 55.803 0.046 0.000 0.836 120 Q CB -0.452 28.334 28.738 0.080 0.000 0.896 120 Q HN 0.547 nan 8.270 nan 0.000 0.428 121 D N 0.525 120.874 120.400 -0.085 0.000 2.097 121 D HA -0.159 4.480 4.640 -0.000 0.000 0.195 121 D C 2.068 178.279 176.300 -0.148 0.000 0.989 121 D CA 1.274 55.206 54.000 -0.115 0.000 0.827 121 D CB -0.041 40.719 40.800 -0.066 0.000 0.966 121 D HN 0.216 nan 8.370 nan 0.000 0.456 122 L N -0.832 120.301 121.223 -0.151 0.000 2.093 122 L HA 0.007 4.346 4.340 -0.000 0.000 0.208 122 L C 2.213 179.012 176.870 -0.119 0.000 1.085 122 L CA 1.367 56.102 54.840 -0.175 0.000 0.755 122 L CB -0.974 40.839 42.059 -0.409 0.000 0.904 122 L HN 0.066 nan 8.230 nan 0.000 0.435 123 L N -0.154 121.015 121.223 -0.090 0.000 2.056 123 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 123 L C 2.890 179.587 176.870 -0.287 0.000 1.078 123 L CA 1.773 56.638 54.840 0.041 0.000 0.749 123 L CB -0.553 41.655 42.059 0.249 0.000 0.901 123 L HN 0.424 nan 8.230 nan 0.000 0.433 124 K N 0.790 120.832 120.400 -0.597 0.000 2.026 124 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 124 K C 2.110 178.491 176.600 -0.364 0.000 1.048 124 K CA 1.491 57.331 56.287 -0.745 0.000 0.929 124 K CB 0.049 32.150 32.500 -0.664 0.000 0.713 124 K HN 0.139 nan 8.250 nan 0.000 0.439 125 K N -0.030 120.238 120.400 -0.220 0.000 2.147 125 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 125 K C 2.063 178.623 176.600 -0.067 0.000 1.049 125 K CA 1.115 57.333 56.287 -0.114 0.000 0.936 125 K CB -0.083 32.379 32.500 -0.063 0.000 0.722 125 K HN 0.243 nan 8.250 nan 0.000 0.446 126 A N 1.319 124.113 122.820 -0.044 0.000 1.930 126 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 126 A C 2.157 179.776 177.584 0.058 0.000 1.175 126 A CA 1.877 53.965 52.037 0.086 0.000 0.627 126 A CB -0.521 18.621 19.000 0.237 0.000 0.815 126 A HN 0.373 nan 8.150 nan 0.000 0.443 127 S N -0.014 115.488 115.700 -0.331 0.000 2.453 127 S HA -0.091 4.379 4.470 -0.000 0.000 0.231 127 S C 1.238 175.749 174.600 -0.148 0.000 1.005 127 S CA 1.168 59.053 58.200 -0.525 0.000 0.949 127 S CB -0.360 62.202 63.200 -1.064 0.000 0.774 127 S HN 0.677 nan 8.310 nan 0.000 0.510 128 E N 0.991 121.129 120.200 -0.103 0.000 2.489 128 E HA 0.159 4.508 4.350 -0.000 0.000 0.193 128 E C 0.411 177.008 176.600 -0.004 0.000 1.057 128 E CA -0.023 56.349 56.400 -0.047 0.000 0.866 128 E CB 0.191 29.850 29.700 -0.068 0.000 0.916 128 E HN 0.701 nan 8.360 nan 0.000 0.500 129 E N 1.081 121.294 120.200 0.022 0.000 2.622 129 E HA 0.064 4.414 4.350 -0.000 0.000 0.255 129 E C -0.392 176.138 176.600 -0.117 0.000 1.313 129 E CA -0.331 56.012 56.400 -0.095 0.000 1.011 129 E CB 0.512 30.073 29.700 -0.232 0.000 1.173 129 E HN -0.127 nan 8.360 nan 0.000 0.601 130 D N 0.013 120.296 120.400 -0.195 0.000 2.443 130 D HA 0.078 4.718 4.640 -0.000 0.000 0.221 130 D C -0.286 175.904 176.300 -0.185 0.000 1.097 130 D CA -0.143 53.799 54.000 -0.097 0.000 0.865 130 D CB 0.233 41.010 40.800 -0.038 0.000 1.034 130 D HN 0.410 nan 8.370 nan 0.000 0.511 131 H N 2.527 121.610 119.070 0.022 0.000 2.524 131 H HA 0.063 4.619 4.556 -0.001 0.000 0.280 131 H C 1.130 176.464 175.328 0.009 0.000 1.018 131 H CA 0.082 56.140 56.048 0.016 0.000 1.165 131 H CB 0.361 30.125 29.762 0.004 0.000 1.411 131 H HN 0.377 nan 8.280 nan 0.000 0.569 132 T N 1.402 116.028 114.554 0.119 0.000 2.721 132 T HA -0.203 4.146 4.350 -0.000 0.000 0.268 132 T C 1.517 176.343 174.700 0.209 0.000 1.038 132 T CA 1.846 64.031 62.100 0.141 0.000 1.145 132 T CB -0.305 68.633 68.868 0.118 0.000 0.858 132 T HN 0.752 nan 8.240 nan 0.000 0.459 133 N N 0.323 119.127 118.700 0.174 0.000 2.279 133 N HA 0.454 5.193 4.740 -0.000 0.000 0.226 133 N C -0.200 175.426 175.510 0.194 0.000 1.126 133 N CA -0.523 52.689 53.050 0.270 0.000 0.846 133 N CB 0.563 39.152 38.487 0.170 0.000 1.050 133 N HN 0.233 nan 8.380 nan 0.000 0.502 134 A N -0.069 122.734 122.820 -0.028 0.000 2.337 134 A HA 0.768 5.088 4.320 -0.000 0.000 0.329 134 A C 0.942 178.138 177.584 -0.646 0.000 1.146 134 A CA -0.624 51.322 52.037 -0.152 0.000 0.800 134 A CB 1.437 20.443 19.000 0.010 0.000 1.220 134 A HN 0.214 nan 8.150 nan 0.000 0.472 135 A N 0.729 123.251 122.820 -0.496 0.000 1.872 135 A HA 0.233 4.553 4.320 -0.000 0.000 0.214 135 A C 1.306 178.659 177.584 -0.384 0.000 1.187 135 A CA 1.898 53.589 52.037 -0.576 0.000 0.614 135 A CB -1.096 17.835 19.000 -0.115 0.000 0.826 135 A HN 2.015 nan 8.150 nan 0.000 0.442 136 C N -5.659 113.527 119.300 -0.190 0.000 3.275 136 C HA 0.862 5.322 4.460 -0.000 0.000 0.373 136 C C -0.963 174.085 174.990 0.096 0.000 1.934 136 C CA -1.228 57.737 59.018 -0.088 0.000 1.228 136 C CB 0.809 28.526 27.740 -0.039 0.000 2.317 136 C HN 0.731 nan 8.230 nan 0.000 0.437 137 F N 0.888 120.788 119.950 -0.084 0.000 2.588 137 F HA 0.754 5.280 4.527 -0.000 0.000 0.314 137 F C -0.425 175.240 175.800 -0.225 0.000 1.134 137 F CA 0.014 57.947 58.000 -0.111 0.000 0.961 137 F CB 1.491 40.296 39.000 -0.325 0.000 1.239 137 F HN 1.238 nan 8.300 nan 0.000 0.448 138 A N 3.952 126.031 122.820 -1.236 0.000 2.401 138 A HA 0.812 5.132 4.320 -0.000 0.000 0.310 138 A C -1.588 175.106 177.584 -1.484 0.000 1.075 138 A CA -0.577 50.795 52.037 -1.108 0.000 0.746 138 A CB 1.338 19.950 19.000 -0.648 0.000 1.277 138 A HN 1.271 nan 8.150 nan 0.000 0.425 139 C N 2.709 121.355 119.300 -1.090 0.000 2.608 139 C HA 0.801 5.261 4.460 -0.000 0.000 0.325 139 C C -1.389 173.409 174.990 -0.319 0.000 1.147 139 C CA -0.583 58.016 59.018 -0.697 0.000 1.359 139 C CB -0.395 26.984 27.740 -0.602 0.000 1.912 139 C HN 0.709 nan 8.230 nan 0.000 0.466 140 I N 6.146 126.588 120.570 -0.212 0.000 2.447 140 I HA 0.418 4.588 4.170 -0.000 0.000 0.287 140 I C -0.719 175.392 176.117 -0.010 0.000 1.023 140 I CA -0.436 60.804 61.300 -0.099 0.000 1.083 140 I CB 1.551 39.383 38.000 -0.280 0.000 1.245 140 I HN 0.489 nan 8.210 nan 0.000 0.434 141 L N 7.317 128.580 121.223 0.068 0.000 2.280 141 L HA 0.550 4.889 4.340 -0.000 0.000 0.287 141 L C -0.711 176.212 176.870 0.088 0.000 1.023 141 L CA -0.525 54.371 54.840 0.094 0.000 0.819 141 L CB 1.226 43.367 42.059 0.137 0.000 1.212 141 L HN 0.444 nan 8.230 nan 0.000 0.420 142 L N 3.430 124.698 121.223 0.075 0.000 2.366 142 L HA 0.606 4.945 4.340 -0.000 0.000 0.266 142 L C -0.052 176.868 176.870 0.085 0.000 1.010 142 L CA 0.069 54.947 54.840 0.064 0.000 0.879 142 L CB 1.331 43.415 42.059 0.042 0.000 1.228 142 L HN 0.686 nan 8.230 nan 0.000 0.439 143 S N 0.332 116.084 115.700 0.087 0.000 2.800 143 S HA 0.493 4.963 4.470 -0.000 0.000 0.293 143 S C -1.169 173.415 174.600 -0.026 0.000 1.209 143 S CA -0.658 57.642 58.200 0.166 0.000 0.884 143 S CB 1.307 64.700 63.200 0.320 0.000 1.244 143 S HN 0.553 nan 8.310 nan 0.000 0.540 144 H N -0.026 119.042 119.070 -0.003 0.000 2.505 144 H HA 0.624 5.180 4.556 -0.000 0.000 0.351 144 H C 0.475 175.827 175.328 0.040 0.000 1.151 144 H CA 0.577 56.457 56.048 -0.279 0.000 1.339 144 H CB 1.123 30.323 29.762 -0.936 0.000 1.483 144 H HN 0.834 nan 8.280 nan 0.000 0.558 145 G N 0.723 109.617 108.800 0.158 0.000 2.695 145 G HA2 0.531 4.490 3.960 -0.000 0.000 0.290 145 G HA3 0.531 4.490 3.960 -0.000 0.000 0.290 145 G C -1.240 173.768 174.900 0.181 0.000 1.410 145 G CA -0.617 44.626 45.100 0.238 0.000 0.844 145 G HN 0.552 nan 8.290 nan 0.000 0.478 146 E N -0.877 119.420 120.200 0.162 0.000 2.416 146 E HA 0.268 4.618 4.350 -0.000 0.000 0.280 146 E C -1.250 175.381 176.600 0.051 0.000 1.055 146 E CA -1.049 55.412 56.400 0.102 0.000 0.825 146 E CB 2.258 32.039 29.700 0.135 0.000 1.312 146 E HN 0.504 nan 8.360 nan 0.000 0.452 147 E N 3.113 123.324 120.200 0.019 0.000 3.437 147 E HA -0.257 4.092 4.350 -0.000 0.000 0.262 147 E C -0.186 176.400 176.600 -0.023 0.000 0.837 147 E CA 1.241 57.631 56.400 -0.016 0.000 0.999 147 E CB -1.097 28.592 29.700 -0.019 0.000 0.798 147 E HN 0.620 nan 8.360 nan 0.000 0.535 148 N N 0.937 119.614 118.700 -0.037 0.000 2.708 148 N HA -0.271 4.468 4.740 -0.000 0.000 0.251 148 N C -0.777 174.731 175.510 -0.003 0.000 1.017 148 N CA 0.540 53.573 53.050 -0.030 0.000 0.742 148 N CB -1.366 37.078 38.487 -0.072 0.000 0.943 148 N HN 0.168 nan 8.380 nan 0.000 0.539 149 V N 0.647 120.575 119.914 0.024 0.000 2.932 149 V HA 0.638 4.758 4.120 -0.000 0.000 0.307 149 V C -0.618 175.514 176.094 0.064 0.000 1.147 149 V CA -0.930 61.377 62.300 0.011 0.000 0.951 149 V CB 2.568 34.369 31.823 -0.037 0.000 1.031 149 V HN 0.349 nan 8.190 nan 0.000 0.426 150 I N 3.562 124.170 120.570 0.063 0.000 2.646 150 I HA 0.562 4.732 4.170 -0.000 0.000 0.299 150 I C -1.307 174.891 176.117 0.135 0.000 1.036 150 I CA -0.690 60.703 61.300 0.155 0.000 1.074 150 I CB 2.068 40.169 38.000 0.168 0.000 1.258 150 I HN 0.619 nan 8.210 nan 0.000 0.430 151 Y N 4.356 124.749 120.300 0.154 0.000 2.319 151 Y HA 0.467 5.017 4.550 -0.000 0.000 0.328 151 Y C 0.933 177.023 175.900 0.317 0.000 1.133 151 Y CA 0.214 58.452 58.100 0.229 0.000 1.265 151 Y CB 1.405 40.009 38.460 0.239 0.000 1.218 151 Y HN 0.561 nan 8.280 nan 0.000 0.508 152 G N 2.036 111.049 108.800 0.357 0.000 2.552 152 G HA2 0.204 4.164 3.960 -0.000 0.000 0.318 152 G HA3 0.204 4.164 3.960 -0.000 0.000 0.318 152 G C 0.493 175.572 174.900 0.299 0.000 1.240 152 G CA -0.699 44.546 45.100 0.242 0.000 1.002 152 G HN 0.667 nan 8.290 nan 0.000 0.493 153 K N -0.712 119.736 120.400 0.080 0.000 2.057 153 K HA -0.121 4.198 4.320 -0.000 0.000 0.207 153 K C 1.472 178.174 176.600 0.169 0.000 1.049 153 K CA 2.011 58.300 56.287 0.003 0.000 0.931 153 K CB 0.033 32.486 32.500 -0.077 0.000 0.714 153 K HN 0.552 nan 8.250 nan 0.000 0.440 154 D N -1.607 118.872 120.400 0.132 0.000 2.349 154 D HA 0.138 4.778 4.640 -0.000 0.000 0.214 154 D C 0.773 177.143 176.300 0.116 0.000 1.063 154 D CA 0.328 54.398 54.000 0.117 0.000 0.847 154 D CB 0.880 41.718 40.800 0.064 0.000 0.933 154 D HN 0.324 nan 8.370 nan 0.000 0.513 155 G N -1.180 107.701 108.800 0.135 0.000 2.498 155 G HA2 0.357 4.316 3.960 -0.000 0.000 0.181 155 G HA3 0.357 4.316 3.960 -0.000 0.000 0.181 155 G C -1.904 172.887 174.900 -0.182 0.000 1.169 155 G CA -0.194 44.914 45.100 0.014 0.000 0.992 155 G HN 0.090 nan 8.290 nan 0.000 0.490 156 V N 0.805 120.570 119.914 -0.248 0.000 2.638 156 V HA 0.753 4.873 4.120 -0.000 0.000 0.306 156 V C -0.570 175.433 176.094 -0.152 0.000 1.052 156 V CA -0.297 61.791 62.300 -0.352 0.000 0.885 156 V CB 1.961 33.485 31.823 -0.498 0.000 0.999 156 V HN 0.912 nan 8.190 nan 0.000 0.424 157 T N 7.486 121.983 114.554 -0.094 0.000 2.841 157 T HA 0.508 4.857 4.350 -0.000 0.000 0.283 157 T C -2.893 171.796 174.700 -0.018 0.000 1.000 157 T CA -1.302 60.780 62.100 -0.030 0.000 0.977 157 T CB 2.148 71.028 68.868 0.020 0.000 0.979 157 T HN 0.487 nan 8.240 nan 0.000 0.446 158 P HA 0.285 nan 4.420 nan 0.000 0.271 158 P C 0.649 177.953 177.300 0.006 0.000 1.216 158 P CA -0.300 62.790 63.100 -0.018 0.000 0.771 158 P CB 0.950 32.629 31.700 -0.035 0.000 0.864 159 I N 2.387 122.969 120.570 0.020 0.000 2.286 159 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 159 I C 2.540 178.661 176.117 0.006 0.000 1.115 159 I CA 1.531 62.859 61.300 0.048 0.000 1.392 159 I CB -0.440 37.612 38.000 0.087 0.000 1.065 159 I HN 0.467 nan 8.210 nan 0.000 0.418 160 K N 1.037 121.409 120.400 -0.046 0.000 2.103 160 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 160 K C 1.464 178.009 176.600 -0.091 0.000 1.048 160 K CA 1.964 58.197 56.287 -0.089 0.000 0.930 160 K CB -0.024 32.407 32.500 -0.114 0.000 0.716 160 K HN 0.216 nan 8.250 nan 0.000 0.444 161 D N 0.714 121.067 120.400 -0.078 0.000 2.178 161 D HA -0.106 4.533 4.640 -0.000 0.000 0.202 161 D C 1.839 178.056 176.300 -0.139 0.000 0.974 161 D CA 0.819 54.745 54.000 -0.124 0.000 0.841 161 D CB 0.030 40.791 40.800 -0.065 0.000 0.953 161 D HN 0.226 nan 8.370 nan 0.000 0.478 162 L N 0.305 121.547 121.223 0.031 0.000 2.109 162 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 162 L C 2.358 179.421 176.870 0.321 0.000 1.086 162 L CA 1.521 56.491 54.840 0.217 0.000 0.760 162 L CB -0.608 41.582 42.059 0.219 0.000 0.910 162 L HN 0.164 nan 8.230 nan 0.000 0.437 163 T N -3.722 110.909 114.554 0.128 0.000 3.081 163 T HA 0.151 4.500 4.350 -0.000 0.000 0.255 163 T C 1.768 176.632 174.700 0.273 0.000 1.113 163 T CA 0.519 62.693 62.100 0.123 0.000 1.082 163 T CB 0.143 68.778 68.868 -0.388 0.000 0.939 163 T HN 0.219 nan 8.240 nan 0.000 0.506 164 A N 1.511 124.340 122.820 0.016 0.000 2.067 164 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 164 A C 2.089 179.660 177.584 -0.022 0.000 1.158 164 A CA 0.836 52.843 52.037 -0.050 0.000 0.661 164 A CB -0.928 17.965 19.000 -0.180 0.000 0.801 164 A HN 0.655 nan 8.150 nan 0.000 0.452 165 H N -1.382 117.723 119.070 0.059 0.000 2.489 165 H HA -0.110 4.446 4.556 -0.001 0.000 0.295 165 H C 0.748 175.874 175.328 -0.337 0.000 1.082 165 H CA 1.297 57.221 56.048 -0.207 0.000 1.295 165 H CB -0.217 29.285 29.762 -0.434 0.000 1.380 165 H HN 0.673 nan 8.280 nan 0.000 0.548 166 F N 0.460 120.548 119.950 0.229 0.000 2.693 166 F HA 0.186 4.713 4.527 -0.000 0.000 0.303 166 F C 1.092 177.056 175.800 0.274 0.000 1.097 166 F CA -0.321 57.779 58.000 0.167 0.000 1.330 166 F CB 0.231 39.306 39.000 0.125 0.000 1.067 166 F HN -0.224 nan 8.300 nan 0.000 0.565 167 R N 0.619 121.361 120.500 0.403 0.000 2.570 167 R HA 0.091 4.430 4.340 -0.000 0.000 0.277 167 R C 1.723 178.158 176.300 0.225 0.000 1.039 167 R CA 0.458 56.763 56.100 0.343 0.000 1.065 167 R CB 0.175 30.557 30.300 0.136 0.000 0.964 167 R HN 0.370 nan 8.270 nan 0.000 0.428 168 G N 2.650 111.592 108.800 0.237 0.000 2.783 168 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.225 168 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.225 168 G C 1.432 176.391 174.900 0.098 0.000 1.191 168 G CA 1.449 46.639 45.100 0.150 0.000 0.774 168 G HN 0.747 nan 8.290 nan 0.000 0.632 169 A N 1.203 124.072 122.820 0.081 0.000 1.884 169 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 169 A C 2.300 179.909 177.584 0.042 0.000 1.197 169 A CA 2.247 54.316 52.037 0.053 0.000 0.637 169 A CB -0.434 18.589 19.000 0.039 0.000 0.827 169 A HN 0.597 nan 8.150 nan 0.000 0.450 170 R N -1.917 118.607 120.500 0.040 0.000 2.391 170 R HA 0.295 4.635 4.340 -0.000 0.000 0.249 170 R C 0.141 176.441 176.300 0.001 0.000 0.957 170 R CA 0.556 56.667 56.100 0.017 0.000 1.093 170 R CB -0.670 29.635 30.300 0.007 0.000 1.156 170 R HN 0.362 nan 8.270 nan 0.000 0.526 171 C N 1.237 120.552 119.300 0.025 0.000 3.090 171 C HA 0.245 4.705 4.460 -0.000 0.000 0.227 171 C C 1.087 176.100 174.990 0.039 0.000 1.753 171 C CA -0.829 58.196 59.018 0.011 0.000 1.152 171 C CB -0.247 27.483 27.740 -0.018 0.000 2.036 171 C HN 0.495 nan 8.230 nan 0.000 0.610 172 K N 0.126 120.554 120.400 0.047 0.000 2.242 172 K HA -0.173 4.146 4.320 -0.000 0.000 0.206 172 K C 1.620 178.258 176.600 0.064 0.000 1.045 172 K CA 2.212 58.532 56.287 0.056 0.000 0.930 172 K CB -0.089 32.442 32.500 0.051 0.000 0.726 172 K HN 0.683 nan 8.250 nan 0.000 0.462 173 T N 0.871 115.469 114.554 0.073 0.000 3.051 173 T HA -0.013 4.337 4.350 -0.000 0.000 0.269 173 T C 1.252 175.994 174.700 0.070 0.000 1.127 173 T CA 0.769 62.929 62.100 0.100 0.000 1.107 173 T CB 0.091 69.060 68.868 0.169 0.000 0.898 173 T HN 0.159 nan 8.240 nan 0.000 0.517 174 L N 0.505 121.737 121.223 0.015 0.000 3.122 174 L HA 0.402 4.742 4.340 -0.000 0.000 0.274 174 L C -0.102 176.761 176.870 -0.012 0.000 1.222 174 L CA -0.215 54.597 54.840 -0.046 0.000 1.028 174 L CB 0.360 42.328 42.059 -0.152 0.000 1.386 174 L HN 0.168 nan 8.230 nan 0.000 0.578 175 L N 0.920 122.166 121.223 0.039 0.000 2.490 175 L HA -0.008 4.332 4.340 -0.000 0.000 0.274 175 L C 0.847 177.765 176.870 0.080 0.000 1.201 175 L CA 0.540 55.422 54.840 0.070 0.000 0.869 175 L CB 0.295 42.404 42.059 0.082 0.000 1.123 175 L HN 0.342 nan 8.230 nan 0.000 0.484 176 E N 0.377 120.642 120.200 0.108 0.000 3.286 176 E HA -0.231 4.119 4.350 -0.000 0.000 0.292 176 E C -0.595 176.101 176.600 0.160 0.000 0.928 176 E CA 0.756 57.255 56.400 0.164 0.000 0.982 176 E CB -0.906 28.893 29.700 0.166 0.000 1.500 176 E HN 0.530 nan 8.360 nan 0.000 0.441 177 K N 0.887 121.289 120.400 0.003 0.000 2.270 177 K HA 0.340 4.660 4.320 -0.000 0.000 0.255 177 K C -2.563 173.839 176.600 -0.330 0.000 0.936 177 K CA -2.213 53.969 56.287 -0.175 0.000 0.809 177 K CB 1.828 34.218 32.500 -0.183 0.000 1.131 177 K HN -0.162 nan 8.250 nan 0.000 0.427 178 P HA -0.003 nan 4.420 nan 0.000 0.267 178 P C -1.202 175.885 177.300 -0.355 0.000 1.205 178 P CA 0.059 62.826 63.100 -0.555 0.000 0.765 178 P CB 0.496 31.752 31.700 -0.740 0.000 0.828 179 K N 3.408 123.564 120.400 -0.406 0.000 2.389 179 K HA 0.384 4.704 4.320 -0.000 0.000 0.261 179 K C -0.678 175.631 176.600 -0.485 0.000 1.014 179 K CA -0.828 55.177 56.287 -0.470 0.000 0.920 179 K CB 0.800 32.823 32.500 -0.795 0.000 1.149 179 K HN 0.298 nan 8.250 nan 0.000 0.444 180 L N 4.010 124.894 121.223 -0.565 0.000 2.275 180 L HA 0.465 4.805 4.340 -0.000 0.000 0.288 180 L C -0.663 175.553 176.870 -1.090 0.000 1.046 180 L CA -0.328 54.118 54.840 -0.657 0.000 0.805 180 L CB 0.076 41.920 42.059 -0.359 0.000 1.193 180 L HN 0.440 nan 8.230 nan 0.000 0.426 181 F N 3.842 123.261 119.950 -0.884 0.000 2.500 181 F HA 0.466 4.993 4.527 -0.000 0.000 0.349 181 F C -0.364 175.005 175.800 -0.719 0.000 1.127 181 F CA -0.490 57.081 58.000 -0.715 0.000 0.998 181 F CB 0.898 39.466 39.000 -0.720 0.000 1.237 181 F HN 0.167 nan 8.300 nan 0.000 0.439 182 F N 4.486 124.375 119.950 -0.100 0.000 2.405 182 F HA 0.586 5.113 4.527 -0.000 0.000 0.355 182 F C 0.054 175.862 175.800 0.014 0.000 1.121 182 F CA -0.815 57.187 58.000 0.003 0.000 1.112 182 F CB 0.923 39.917 39.000 -0.011 0.000 1.126 182 F HN 0.175 nan 8.300 nan 0.000 0.481 183 I N 3.128 123.766 120.570 0.114 0.000 2.418 183 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 183 I C -0.863 175.287 176.117 0.055 0.000 1.008 183 I CA -0.847 60.491 61.300 0.063 0.000 1.104 183 I CB 1.983 39.955 38.000 -0.045 0.000 1.264 183 I HN 0.450 nan 8.210 nan 0.000 0.438 184 Q N 6.344 126.201 119.800 0.095 0.000 2.413 184 Q HA 0.758 5.098 4.340 -0.000 0.000 0.258 184 Q C -1.508 174.502 176.000 0.017 0.000 1.037 184 Q CA -0.402 55.433 55.803 0.054 0.000 0.764 184 Q CB 1.623 30.453 28.738 0.152 0.000 1.217 184 Q HN 0.743 nan 8.270 nan 0.000 0.490 185 A N 2.696 125.507 122.820 -0.014 0.000 2.437 185 A HA 0.762 5.082 4.320 -0.000 0.000 0.293 185 A C -0.992 176.526 177.584 -0.110 0.000 1.038 185 A CA -0.628 51.391 52.037 -0.030 0.000 0.708 185 A CB 0.799 19.842 19.000 0.072 0.000 1.251 185 A HN 0.750 nan 8.150 nan 0.000 0.409 186 C N 1.003 120.175 119.300 -0.213 0.000 2.771 186 C HA 0.743 5.203 4.460 -0.000 0.000 0.333 186 C C 1.147 176.055 174.990 -0.137 0.000 1.267 186 C CA -0.801 58.012 59.018 -0.342 0.000 1.721 186 C CB 1.722 28.851 27.740 -1.018 0.000 2.222 186 C HN 1.108 nan 8.230 nan 0.000 0.485 187 R N 0.207 120.661 120.500 -0.078 0.000 2.502 187 R HA 0.603 4.943 4.340 -0.000 0.000 0.188 187 R C 0.307 176.585 176.300 -0.037 0.000 1.063 187 R CA -0.096 55.986 56.100 -0.030 0.000 1.174 187 R CB -0.061 30.257 30.300 0.030 0.000 1.531 187 R HN 0.928 nan 8.270 nan 0.000 0.525 188 G N 0.032 108.790 108.800 -0.071 0.000 3.982 188 G HA2 0.303 4.263 3.960 -0.000 0.000 0.274 188 G HA3 0.303 4.263 3.960 -0.000 0.000 0.274 188 G C -1.228 173.620 174.900 -0.088 0.000 1.847 188 G CA -0.379 44.645 45.100 -0.127 0.000 0.608 188 G HN 0.421 nan 8.290 nan 0.000 0.407 189 T N -0.320 114.243 114.554 0.015 0.000 1.117 189 T HA -0.054 4.296 4.350 -0.000 0.000 0.715 189 T C -0.621 174.116 174.700 0.060 0.000 0.976 189 T CA 1.134 63.330 62.100 0.160 0.000 3.779 189 T CB -1.005 67.909 68.868 0.077 0.000 2.152 189 T HN 1.342 nan 8.240 nan 0.000 0.403 190 E N 2.057 122.270 120.200 0.022 0.000 3.745 190 E HA 0.255 4.605 4.350 -0.000 0.000 0.349 190 E C -1.798 174.665 176.600 -0.227 0.000 1.106 190 E CA -0.803 55.514 56.400 -0.138 0.000 0.879 190 E CB 0.460 30.102 29.700 -0.097 0.000 1.186 190 E HN 0.424 nan 8.360 nan 0.000 0.519 191 L N 3.672 124.655 121.223 -0.400 0.000 2.334 191 L HA 0.477 4.817 4.340 -0.000 0.000 0.276 191 L C 0.699 177.430 176.870 -0.232 0.000 1.014 191 L CA -0.305 54.304 54.840 -0.385 0.000 0.815 191 L CB 1.495 43.199 42.059 -0.591 0.000 1.268 191 L HN 0.766 nan 8.230 nan 0.000 0.428 192 D N 0.937 121.248 120.400 -0.147 0.000 2.132 192 D HA 0.049 4.689 4.640 -0.000 0.000 0.265 192 D C -0.046 176.225 176.300 -0.049 0.000 1.194 192 D CA 0.079 54.024 54.000 -0.092 0.000 0.988 192 D CB 1.035 41.784 40.800 -0.085 0.000 1.167 192 D HN 0.510 nan 8.370 nan 0.000 0.517 193 D N -1.729 118.652 120.400 -0.033 0.000 2.973 193 D HA 0.309 4.948 4.640 -0.000 0.000 0.187 193 D C 0.022 176.315 176.300 -0.012 0.000 1.467 193 D CA 0.146 54.138 54.000 -0.014 0.000 1.515 193 D CB 0.734 41.525 40.800 -0.016 0.000 1.182 193 D HN 0.548 nan 8.370 nan 0.000 0.213 194 G N 1.978 110.770 108.800 -0.012 0.000 2.881 194 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.597 194 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.597 194 G C -0.801 174.096 174.900 -0.005 0.000 1.188 194 G CA -0.489 44.607 45.100 -0.007 0.000 1.218 194 G HN 0.290 nan 8.290 nan 0.000 0.544 195 I N 2.196 122.764 120.570 -0.003 0.000 2.519 195 I HA 0.595 4.764 4.170 -0.000 0.000 0.287 195 I C 0.626 176.743 176.117 0.000 0.000 1.047 195 I CA 0.310 61.609 61.300 -0.002 0.000 1.381 195 I CB 1.241 39.240 38.000 -0.003 0.000 1.417 195 I HN 1.173 nan 8.210 nan 0.000 0.540 213 I N -2.520 117.862 120.570 -0.313 0.000 3.149 213 I HA 0.496 4.665 4.170 -0.000 0.000 0.310 213 I C -2.878 173.036 176.117 -0.338 0.000 1.343 213 I CA -2.448 58.610 61.300 -0.404 0.000 0.955 213 I CB 0.660 38.088 38.000 -0.954 0.000 1.309 213 I HN 0.362 nan 8.210 nan 0.000 0.478 214 P HA 0.111 nan 4.420 nan 0.000 0.256 214 P C -0.161 176.886 177.300 -0.422 0.000 1.173 214 P CA 0.109 62.964 63.100 -0.410 0.000 0.768 214 P CB 0.025 31.332 31.700 -0.654 0.000 0.758 215 V N 2.165 121.916 119.914 -0.271 0.000 2.154 215 V HA 0.385 4.505 4.120 -0.000 0.000 0.265 215 V C 0.256 176.290 176.094 -0.100 0.000 1.293 215 V CA -0.386 61.819 62.300 -0.158 0.000 1.205 215 V CB -0.819 30.941 31.823 -0.104 0.000 1.306 215 V HN 0.568 nan 8.190 nan 0.000 0.479 216 E N 1.981 122.122 120.200 -0.097 0.000 2.449 216 E HA 0.839 5.189 4.350 -0.000 0.000 0.278 216 E C -0.225 176.521 176.600 0.243 0.000 0.992 216 E CA -1.036 55.398 56.400 0.058 0.000 0.807 216 E CB 1.903 31.638 29.700 0.058 0.000 1.350 216 E HN 0.544 nan 8.360 nan 0.000 0.462 217 A N 1.610 124.571 122.820 0.235 0.000 2.586 217 A HA 0.072 4.391 4.320 -0.000 0.000 0.231 217 A C 0.171 177.963 177.584 0.348 0.000 1.055 217 A CA 1.004 53.199 52.037 0.263 0.000 0.756 217 A CB -0.489 18.627 19.000 0.194 0.000 0.988 217 A HN 0.823 nan 8.150 nan 0.000 0.509 218 D N -1.120 119.457 120.400 0.294 0.000 2.800 218 D HA -0.172 4.467 4.640 -0.000 0.000 0.232 218 D C -0.751 175.594 176.300 0.075 0.000 1.137 218 D CA 1.437 55.562 54.000 0.207 0.000 0.718 218 D CB -1.706 39.173 40.800 0.132 0.000 1.084 218 D HN 0.418 nan 8.370 nan 0.000 0.432 219 F N 0.169 120.189 119.950 0.117 0.000 2.495 219 F HA 0.643 5.170 4.527 -0.000 0.000 0.327 219 F C 0.248 176.102 175.800 0.091 0.000 1.103 219 F CA -0.866 57.194 58.000 0.101 0.000 0.949 219 F CB 1.903 41.028 39.000 0.208 0.000 1.142 219 F HN -0.057 nan 8.300 nan 0.000 0.457 220 L N 4.310 125.584 121.223 0.084 0.000 2.464 220 L HA 0.633 4.973 4.340 -0.000 0.000 0.266 220 L C -1.981 174.785 176.870 -0.174 0.000 0.965 220 L CA -0.349 54.532 54.840 0.067 0.000 0.833 220 L CB 1.294 43.347 42.059 -0.009 0.000 1.296 220 L HN 0.429 nan 8.230 nan 0.000 0.405 221 F N 3.546 123.501 119.950 0.009 0.000 2.520 221 F HA 0.788 5.314 4.527 -0.001 0.000 0.322 221 F C 0.268 175.964 175.800 -0.173 0.000 1.103 221 F CA -0.660 57.251 58.000 -0.148 0.000 0.926 221 F CB 2.223 41.105 39.000 -0.197 0.000 1.154 221 F HN 0.478 nan 8.300 nan 0.000 0.453 222 A N 3.241 125.986 122.820 -0.124 0.000 2.310 222 A HA 0.699 5.019 4.320 -0.000 0.000 0.304 222 A C -1.797 175.732 177.584 -0.092 0.000 1.231 222 A CA -0.489 51.591 52.037 0.072 0.000 0.799 222 A CB -0.072 19.132 19.000 0.340 0.000 1.162 222 A HN 0.665 nan 8.150 nan 0.000 0.486 223 Y N 1.606 121.901 120.300 -0.008 0.000 2.323 223 Y HA 0.285 4.835 4.550 -0.001 0.000 0.331 223 Y C 1.851 177.433 175.900 -0.529 0.000 1.092 223 Y CA 0.352 58.352 58.100 -0.166 0.000 1.150 223 Y CB 1.852 40.262 38.460 -0.084 0.000 1.200 223 Y HN 0.825 nan 8.280 nan 0.000 0.472 224 S N 0.251 115.596 115.700 -0.591 0.000 2.382 224 S HA -0.079 4.390 4.470 -0.000 0.000 0.228 224 S C 0.526 174.944 174.600 -0.304 0.000 1.027 224 S CA 1.243 58.914 58.200 -0.883 0.000 0.991 224 S CB -0.556 62.389 63.200 -0.426 0.000 0.823 224 S HN 0.723 nan 8.310 nan 0.000 0.469 225 T N -0.366 114.118 114.554 -0.117 0.000 2.916 225 T HA 0.608 4.957 4.350 -0.000 0.000 0.298 225 T C -0.660 174.015 174.700 -0.041 0.000 1.031 225 T CA -0.921 61.163 62.100 -0.026 0.000 0.993 225 T CB 1.723 70.618 68.868 0.046 0.000 1.045 225 T HN 0.023 nan 8.240 nan 0.000 0.454 226 V N 3.465 123.327 119.914 -0.088 0.000 2.475 226 V HA 0.123 4.243 4.120 -0.000 0.000 0.292 226 V C -1.958 174.063 176.094 -0.122 0.000 1.003 226 V CA -0.950 61.262 62.300 -0.146 0.000 1.120 226 V CB -0.646 31.053 31.823 -0.206 0.000 0.937 226 V HN 0.784 nan 8.190 nan 0.000 0.476 227 P HA 0.014 nan 4.420 nan 0.000 0.235 227 P C 0.924 178.221 177.300 -0.004 0.000 1.068 227 P CA 1.654 64.677 63.100 -0.127 0.000 0.934 227 P CB -0.281 31.270 31.700 -0.249 0.000 0.863 228 G N 0.647 109.517 108.800 0.117 0.000 3.578 228 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.220 228 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.220 228 G C -0.377 174.802 174.900 0.465 0.000 0.933 228 G CA -0.369 44.885 45.100 0.258 0.000 0.847 228 G HN 0.312 nan 8.290 nan 0.000 0.612 229 Y N -0.734 119.586 120.300 0.034 0.000 3.072 229 Y HA 0.827 5.377 4.550 -0.001 0.000 0.314 229 Y C -0.633 175.343 175.900 0.127 0.000 1.446 229 Y CA -2.489 55.665 58.100 0.089 0.000 1.055 229 Y CB 0.449 38.968 38.460 0.100 0.000 1.365 229 Y HN 0.061 nan 8.280 nan 0.000 0.657 230 Y N -0.158 120.256 120.300 0.190 0.000 2.373 230 Y HA 0.464 5.014 4.550 -0.000 0.000 0.336 230 Y C -0.402 175.547 175.900 0.081 0.000 0.979 230 Y CA -1.378 56.755 58.100 0.055 0.000 1.080 230 Y CB 1.886 40.303 38.460 -0.071 0.000 1.190 230 Y HN 0.375 nan 8.280 nan 0.000 0.446 231 S N 7.130 122.779 115.700 -0.086 0.000 2.423 231 S HA 0.051 4.521 4.470 -0.000 0.000 0.302 231 S C -0.457 174.277 174.600 0.223 0.000 1.143 231 S CA -0.444 57.800 58.200 0.073 0.000 1.080 231 S CB -0.399 62.768 63.200 -0.055 0.000 1.081 231 S HN 0.753 nan 8.310 nan 0.000 0.522 232 W N 8.297 129.756 121.300 0.265 0.000 2.745 232 W HA 0.097 4.757 4.660 -0.000 0.000 0.370 232 W C 1.361 177.702 176.519 -0.296 0.000 1.274 232 W CA -1.143 56.257 57.345 0.092 0.000 1.502 232 W CB 0.300 29.670 29.460 -0.150 0.000 1.589 232 W HN 0.752 nan 8.180 nan 0.000 0.482 233 R N 1.976 122.798 120.500 0.538 0.000 0.907 233 R HA 0.495 4.835 4.340 -0.000 0.000 0.051 233 R C -0.361 175.924 176.300 -0.025 0.000 0.449 233 R CA -0.208 55.990 56.100 0.164 0.000 2.146 233 R CB -0.366 30.037 30.300 0.172 0.000 0.497 233 R HN 0.196 nan 8.270 nan 0.000 0.796 234 S N 0.357 116.083 115.700 0.043 0.000 2.365 234 S HA 0.107 4.576 4.470 -0.000 0.000 0.319 234 S C -2.572 172.044 174.600 0.025 0.000 0.851 234 S CA -0.826 57.331 58.200 -0.071 0.000 0.875 234 S CB 1.941 65.019 63.200 -0.204 0.000 1.190 234 S HN 0.572 nan 8.310 nan 0.000 0.448 235 P HA 0.044 nan 4.420 nan 0.000 0.240 235 P C 0.938 178.260 177.300 0.037 0.000 1.186 235 P CA 0.820 63.958 63.100 0.062 0.000 0.755 235 P CB -0.220 31.527 31.700 0.079 0.000 0.870 236 G N 0.177 108.989 108.800 0.021 0.000 2.599 236 G HA2 0.011 3.971 3.960 -0.000 0.000 0.196 236 G HA3 0.011 3.971 3.960 -0.000 0.000 0.196 236 G C 1.139 176.055 174.900 0.026 0.000 1.148 236 G CA -0.213 44.900 45.100 0.021 0.000 0.809 236 G HN 0.186 nan 8.290 nan 0.000 0.764 237 R N 0.062 120.578 120.500 0.026 0.000 2.531 237 R HA 0.530 4.870 4.340 -0.000 0.000 0.316 237 R C 0.972 177.304 176.300 0.053 0.000 0.955 237 R CA -0.609 55.518 56.100 0.045 0.000 1.120 237 R CB 0.031 30.371 30.300 0.067 0.000 1.361 237 R HN 0.674 nan 8.270 nan 0.000 0.534 238 G N 0.590 109.413 108.800 0.039 0.000 2.698 238 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.225 238 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.225 238 G C -0.366 174.558 174.900 0.039 0.000 1.345 238 G CA -0.437 44.691 45.100 0.048 0.000 0.871 238 G HN 0.529 nan 8.290 nan 0.000 0.540 239 S N -0.633 115.111 115.700 0.074 0.000 2.617 239 S HA 0.509 4.979 4.470 -0.000 0.000 0.269 239 S C 1.038 175.767 174.600 0.215 0.000 1.292 239 S CA 0.383 58.638 58.200 0.090 0.000 1.010 239 S CB 1.239 64.529 63.200 0.151 0.000 0.944 239 S HN 0.777 nan 8.310 nan 0.000 0.536 240 W N 0.742 122.150 121.300 0.181 0.000 2.381 240 W HA -0.016 4.644 4.660 -0.000 0.000 0.301 240 W C 1.995 178.615 176.519 0.168 0.000 1.205 240 W CA -0.146 57.286 57.345 0.146 0.000 1.285 240 W CB -1.367 28.182 29.460 0.148 0.000 1.133 240 W HN 0.898 nan 8.180 nan 0.000 0.521 241 F N 1.002 121.140 119.950 0.313 0.000 2.065 241 F HA -0.270 4.256 4.527 -0.000 0.000 0.298 241 F C 2.198 178.088 175.800 0.149 0.000 1.112 241 F CA 2.115 60.238 58.000 0.205 0.000 1.212 241 F CB -0.895 38.213 39.000 0.180 0.000 0.975 241 F HN -0.331 nan 8.300 nan 0.000 0.476 242 V N 0.281 120.264 119.914 0.115 0.000 2.407 242 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 242 V C 2.400 178.471 176.094 -0.038 0.000 1.055 242 V CA 2.199 64.477 62.300 -0.037 0.000 1.049 242 V CB -0.850 31.015 31.823 0.070 0.000 0.662 242 V HN 0.476 nan 8.190 nan 0.000 0.455 243 Q N -0.375 119.462 119.800 0.063 0.000 2.119 243 Q HA -0.157 4.183 4.340 -0.000 0.000 0.201 243 Q C 2.211 178.222 176.000 0.019 0.000 0.972 243 Q CA 1.719 57.562 55.803 0.067 0.000 0.847 243 Q CB -0.186 28.651 28.738 0.164 0.000 0.903 243 Q HN 0.658 nan 8.270 nan 0.000 0.433 244 A N 0.408 123.232 122.820 0.007 0.000 1.874 244 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 244 A C 1.925 179.449 177.584 -0.100 0.000 1.189 244 A CA 0.949 52.967 52.037 -0.031 0.000 0.615 244 A CB -0.782 18.215 19.000 -0.005 0.000 0.830 244 A HN 0.447 nan 8.150 nan 0.000 0.443 245 L N 0.399 121.486 121.223 -0.228 0.000 1.978 245 L HA -0.256 4.084 4.340 -0.000 0.000 0.218 245 L C 2.538 179.320 176.870 -0.147 0.000 1.075 245 L CA 2.474 57.158 54.840 -0.260 0.000 0.767 245 L CB -1.092 40.689 42.059 -0.463 0.000 0.890 245 L HN 0.505 nan 8.230 nan 0.000 0.434 246 C N -1.400 117.826 119.300 -0.123 0.000 2.413 246 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 246 C C 3.206 178.151 174.990 -0.075 0.000 1.248 246 C CA 1.181 60.146 59.018 -0.089 0.000 1.742 246 C CB -1.257 26.444 27.740 -0.065 0.000 2.017 246 C HN 0.790 nan 8.230 nan 0.000 0.481 247 S N 1.054 116.721 115.700 -0.055 0.000 2.351 247 S HA -0.133 4.337 4.470 -0.000 0.000 0.220 247 S C 1.765 176.344 174.600 -0.035 0.000 1.035 247 S CA 1.890 60.066 58.200 -0.040 0.000 1.031 247 S CB -0.319 62.868 63.200 -0.021 0.000 0.928 247 S HN 0.492 nan 8.310 nan 0.000 0.433 248 I N 1.113 121.676 120.570 -0.013 0.000 2.361 248 I HA -0.098 4.072 4.170 -0.000 0.000 0.251 248 I C 2.377 178.512 176.117 0.030 0.000 1.133 248 I CA 0.943 62.269 61.300 0.043 0.000 1.413 248 I CB -1.362 36.670 38.000 0.052 0.000 1.073 248 I HN 0.335 nan 8.210 nan 0.000 0.424 249 L N 0.898 122.102 121.223 -0.031 0.000 2.109 249 L HA -0.105 4.234 4.340 -0.000 0.000 0.207 249 L C 2.592 179.410 176.870 -0.086 0.000 1.086 249 L CA 1.686 56.488 54.840 -0.064 0.000 0.760 249 L CB -0.722 41.240 42.059 -0.163 0.000 0.910 249 L HN 0.147 nan 8.230 nan 0.000 0.437 250 E N -0.227 119.914 120.200 -0.098 0.000 2.072 250 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 250 E C 2.005 178.535 176.600 -0.118 0.000 0.985 250 E CA 1.200 57.536 56.400 -0.107 0.000 0.801 250 E CB -0.037 29.603 29.700 -0.100 0.000 0.750 250 E HN 0.614 nan 8.360 nan 0.000 0.452 251 E N 0.051 120.161 120.200 -0.150 0.000 2.015 251 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 251 E C 1.702 178.065 176.600 -0.393 0.000 0.991 251 E CA 0.966 57.185 56.400 -0.302 0.000 0.802 251 E CB -0.086 29.377 29.700 -0.396 0.000 0.759 251 E HN 0.353 nan 8.360 nan 0.000 0.447 252 H N -0.941 118.131 119.070 0.003 0.000 2.755 252 H HA 0.213 4.768 4.556 -0.000 0.000 0.273 252 H C 1.856 177.216 175.328 0.052 0.000 1.055 252 H CA 0.522 56.586 56.048 0.027 0.000 1.191 252 H CB 0.592 30.372 29.762 0.029 0.000 1.536 252 H HN 0.242 nan 8.280 nan 0.000 0.529 253 G N 1.641 110.509 108.800 0.112 0.000 2.562 253 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.223 253 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.223 253 G C 1.542 176.576 174.900 0.224 0.000 1.102 253 G CA 0.871 46.055 45.100 0.139 0.000 0.742 253 G HN 0.247 nan 8.290 nan 0.000 0.587 254 K N 0.463 120.956 120.400 0.155 0.000 2.393 254 K HA 0.137 4.457 4.320 -0.000 0.000 0.193 254 K C 1.392 178.105 176.600 0.187 0.000 1.026 254 K CA 1.019 57.405 56.287 0.165 0.000 1.064 254 K CB 0.458 33.009 32.500 0.085 0.000 0.833 254 K HN 0.574 nan 8.250 nan 0.000 0.521 255 D N -1.109 119.418 120.400 0.210 0.000 2.502 255 D HA 0.033 4.673 4.640 -0.000 0.000 0.232 255 D C 0.243 176.721 176.300 0.297 0.000 1.137 255 D CA -0.104 54.029 54.000 0.223 0.000 0.827 255 D CB 0.535 41.434 40.800 0.165 0.000 1.141 255 D HN 0.029 nan 8.370 nan 0.000 0.517 256 L N 1.304 122.659 121.223 0.221 0.000 2.344 256 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 256 L C 0.495 177.298 176.870 -0.113 0.000 1.035 256 L CA -0.745 54.154 54.840 0.098 0.000 0.807 256 L CB 2.296 44.370 42.059 0.025 0.000 1.237 256 L HN -0.088 nan 8.230 nan 0.000 0.442 257 E N 2.133 122.116 120.200 -0.361 0.000 2.331 257 E HA 0.039 4.389 4.350 -0.000 0.000 0.272 257 E C 0.979 177.389 176.600 -0.317 0.000 1.036 257 E CA -0.556 55.431 56.400 -0.688 0.000 0.864 257 E CB 1.328 30.598 29.700 -0.717 0.000 1.035 257 E HN 0.509 nan 8.360 nan 0.000 0.408 258 I N 2.209 122.598 120.570 -0.301 0.000 2.143 258 I HA -0.362 3.808 4.170 -0.000 0.000 0.245 258 I C 1.773 177.876 176.117 -0.023 0.000 1.068 258 I CA 1.554 62.795 61.300 -0.098 0.000 1.326 258 I CB -1.521 36.457 38.000 -0.036 0.000 1.028 258 I HN 0.476 nan 8.210 nan 0.000 0.412 259 M N 0.597 120.170 119.600 -0.046 0.000 2.149 259 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 259 M C 2.358 178.655 176.300 -0.005 0.000 1.064 259 M CA 1.685 56.983 55.300 -0.003 0.000 1.102 259 M CB -1.335 31.258 32.600 -0.012 0.000 1.369 259 M HN 0.485 nan 8.290 nan 0.000 0.408 260 Q N -0.293 119.481 119.800 -0.043 0.000 2.046 260 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 260 Q C 2.182 178.174 176.000 -0.012 0.000 0.975 260 Q CA 1.229 57.010 55.803 -0.036 0.000 0.836 260 Q CB -0.105 28.595 28.738 -0.063 0.000 0.896 260 Q HN 0.480 nan 8.270 nan 0.000 0.428 261 I N 0.574 121.144 120.570 0.001 0.000 2.142 261 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 261 I C 2.109 178.265 176.117 0.064 0.000 1.078 261 I CA 1.224 62.548 61.300 0.041 0.000 1.343 261 I CB -0.213 37.832 38.000 0.075 0.000 1.046 261 I HN 0.183 nan 8.210 nan 0.000 0.405 262 L N -0.279 121.002 121.223 0.096 0.000 2.201 262 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 262 L C 2.480 179.420 176.870 0.117 0.000 1.105 262 L CA 1.094 56.019 54.840 0.142 0.000 0.775 262 L CB -0.763 41.414 42.059 0.196 0.000 0.913 262 L HN 0.238 nan 8.230 nan 0.000 0.440 263 T N -0.717 113.881 114.554 0.073 0.000 2.867 263 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 263 T C 2.038 176.762 174.700 0.041 0.000 1.057 263 T CA 0.998 63.130 62.100 0.054 0.000 1.136 263 T CB -0.062 68.823 68.868 0.027 0.000 0.874 263 T HN 0.298 nan 8.240 nan 0.000 0.466 264 R N 0.363 120.882 120.500 0.031 0.000 2.090 264 R HA 0.034 4.373 4.340 -0.000 0.000 0.228 264 R C 2.454 178.771 176.300 0.030 0.000 1.110 264 R CA 0.693 56.804 56.100 0.018 0.000 0.973 264 R CB -0.563 29.743 30.300 0.010 0.000 0.869 264 R HN 0.228 nan 8.270 nan 0.000 0.440 265 V N 2.077 122.023 119.914 0.054 0.000 2.343 265 V HA -0.268 3.851 4.120 -0.000 0.000 0.247 265 V C 1.663 177.827 176.094 0.116 0.000 1.051 265 V CA 1.817 64.159 62.300 0.070 0.000 1.036 265 V CB -0.532 31.337 31.823 0.076 0.000 0.654 265 V HN 0.329 nan 8.190 nan 0.000 0.451 266 N N 0.242 119.019 118.700 0.128 0.000 2.104 266 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 266 N C 1.642 177.176 175.510 0.039 0.000 1.024 266 N CA 1.784 54.902 53.050 0.113 0.000 0.853 266 N CB -0.519 38.023 38.487 0.093 0.000 1.008 266 N HN 0.570 nan 8.380 nan 0.000 0.424 267 D N 0.515 120.920 120.400 0.009 0.000 2.117 267 D HA -0.026 4.614 4.640 -0.000 0.000 0.198 267 D C 1.931 178.177 176.300 -0.091 0.000 0.982 267 D CA 0.914 54.889 54.000 -0.042 0.000 0.828 267 D CB 0.187 40.968 40.800 -0.033 0.000 0.967 267 D HN 0.123 nan 8.370 nan 0.000 0.464 268 R N -0.144 120.318 120.500 -0.064 0.000 2.062 268 R HA -0.086 4.253 4.340 -0.000 0.000 0.231 268 R C 2.495 178.685 176.300 -0.182 0.000 1.136 268 R CA 1.604 57.635 56.100 -0.115 0.000 0.948 268 R CB -0.675 29.588 30.300 -0.062 0.000 0.845 268 R HN 0.305 nan 8.270 nan 0.000 0.430 269 V N -1.656 118.222 119.914 -0.060 0.000 2.759 269 V HA -0.039 4.080 4.120 -0.000 0.000 0.256 269 V C 2.195 178.214 176.094 -0.125 0.000 1.080 269 V CA 1.663 63.948 62.300 -0.025 0.000 1.101 269 V CB -0.777 31.182 31.823 0.227 0.000 0.698 269 V HN 0.223 nan 8.190 nan 0.000 0.477 270 A N 0.357 123.084 122.820 -0.155 0.000 1.969 270 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 270 A C 1.850 179.087 177.584 -0.578 0.000 1.169 270 A CA 0.764 52.661 52.037 -0.234 0.000 0.635 270 A CB -0.431 18.472 19.000 -0.162 0.000 0.810 270 A HN 0.434 nan 8.150 nan 0.000 0.445 271 R N 1.241 121.361 120.500 -0.633 0.000 4.860 271 R HA 0.079 4.419 4.340 -0.000 0.000 0.191 271 R C 0.870 176.333 176.300 -1.395 0.000 1.936 271 R CA 0.459 55.908 56.100 -1.084 0.000 1.609 271 R CB -1.244 28.615 30.300 -0.734 0.000 1.392 271 R HN 0.855 nan 8.270 nan 0.000 0.844 272 H N -0.125 118.448 119.070 -0.829 0.000 2.472 272 H HA -0.189 4.367 4.556 -0.000 0.000 0.295 272 H C 0.360 175.315 175.328 -0.623 0.000 1.051 272 H CA 1.131 56.774 56.048 -0.675 0.000 1.138 272 H CB -0.429 29.197 29.762 -0.228 0.000 1.404 272 H HN 0.264 nan 8.280 nan 0.000 0.603 273 F N -0.241 120.093 119.950 0.640 0.000 2.737 273 F HA -0.058 4.469 4.527 -0.000 0.000 0.286 273 F C -0.501 175.319 175.800 0.034 0.000 0.757 273 F CA 0.499 58.637 58.000 0.231 0.000 1.542 273 F CB -2.718 36.322 39.000 0.067 0.000 1.729 273 F HN 0.505 nan 8.300 nan 0.000 0.406 274 E N -1.535 118.705 120.200 0.066 0.000 7.527 274 E HA -0.018 4.332 4.350 -0.000 0.000 0.389 274 E C 0.282 176.972 176.600 0.151 0.000 0.568 274 E CA 0.763 57.180 56.400 0.028 0.000 1.067 274 E CB -0.916 28.780 29.700 -0.007 0.000 0.942 274 E HN 0.580 nan 8.360 nan 0.000 0.262 275 S N 2.949 118.758 115.700 0.182 0.000 3.940 275 S HA 0.118 4.588 4.470 -0.000 0.000 0.210 275 S C 0.488 175.094 174.600 0.010 0.000 1.419 275 S CA -0.635 57.627 58.200 0.104 0.000 0.912 275 S CB 0.686 63.901 63.200 0.026 0.000 1.489 275 S HN 0.500 nan 8.310 nan 0.000 0.469 276 Q N 2.412 122.230 119.800 0.029 0.000 2.444 276 Q HA -0.045 4.295 4.340 -0.000 0.000 0.205 276 Q C 0.302 176.416 176.000 0.190 0.000 1.227 276 Q CA 0.043 55.906 55.803 0.100 0.000 0.915 276 Q CB -0.406 28.395 28.738 0.106 0.000 1.606 276 Q HN 0.752 nan 8.270 nan 0.000 0.492 277 S N 1.562 117.473 115.700 0.352 0.000 2.646 277 S HA 0.143 4.613 4.470 -0.000 0.000 0.273 277 S C 0.408 175.221 174.600 0.355 0.000 1.168 277 S CA -0.475 57.961 58.200 0.394 0.000 1.013 277 S CB 0.819 64.352 63.200 0.555 0.000 1.098 277 S HN 0.663 nan 8.310 nan 0.000 0.544 278 D N -0.170 120.374 120.400 0.239 0.000 2.943 278 D HA 0.124 4.764 4.640 -0.000 0.000 0.282 278 D C -0.214 176.114 176.300 0.048 0.000 1.148 278 D CA 0.092 54.144 54.000 0.086 0.000 1.006 278 D CB -0.559 40.291 40.800 0.084 0.000 1.168 278 D HN 0.506 nan 8.370 nan 0.000 0.450 279 D N 2.044 122.530 120.400 0.143 0.000 2.488 279 D HA -0.019 4.621 4.640 -0.000 0.000 0.238 279 D C -1.245 175.087 176.300 0.053 0.000 1.138 279 D CA -0.995 53.071 54.000 0.110 0.000 0.873 279 D CB 2.052 42.998 40.800 0.243 0.000 1.183 279 D HN -0.020 nan 8.370 nan 0.000 0.458 280 P HA -0.178 nan 4.420 nan 0.000 0.219 280 P C 0.921 178.078 177.300 -0.238 0.000 1.146 280 P CA 1.263 64.252 63.100 -0.185 0.000 0.808 280 P CB 0.250 31.745 31.700 -0.342 0.000 0.779 281 H N -1.816 117.146 119.070 -0.180 0.000 2.502 281 H HA 0.114 4.670 4.556 -0.000 0.000 0.283 281 H C 0.793 175.716 175.328 -0.677 0.000 1.015 281 H CA 0.892 56.655 56.048 -0.474 0.000 1.298 281 H CB -0.149 29.206 29.762 -0.677 0.000 1.411 281 H HN 0.228 nan 8.280 nan 0.000 0.556 282 F N -0.773 119.239 119.950 0.104 0.000 2.791 282 F HA 0.125 4.652 4.527 -0.001 0.000 0.316 282 F C 0.394 176.318 175.800 0.206 0.000 1.134 282 F CA -0.655 57.376 58.000 0.051 0.000 1.222 282 F CB -0.062 38.887 39.000 -0.086 0.000 1.034 282 F HN 0.001 nan 8.300 nan 0.000 0.516 283 H N 2.053 121.231 119.070 0.181 0.000 2.872 283 H HA 0.311 4.866 4.556 -0.000 0.000 0.273 283 H C -0.139 175.272 175.328 0.138 0.000 1.205 283 H CA -0.285 55.860 56.048 0.161 0.000 1.342 283 H CB -0.235 29.573 29.762 0.077 0.000 1.469 283 H HN 0.303 nan 8.280 nan 0.000 0.487 284 E N 3.493 123.640 120.200 -0.088 0.000 2.937 284 E HA -0.225 4.124 4.350 -0.000 0.000 0.152 284 E C -0.127 176.479 176.600 0.010 0.000 1.769 284 E CA 0.189 56.528 56.400 -0.102 0.000 0.688 284 E CB -0.276 29.220 29.700 -0.340 0.000 1.091 284 E HN 0.629 nan 8.360 nan 0.000 0.362 285 K N 1.332 121.814 120.400 0.137 0.000 4.485 285 K HA 0.611 4.930 4.320 -0.000 0.000 0.264 285 K C 0.130 176.844 176.600 0.190 0.000 1.023 285 K CA -0.300 56.073 56.287 0.143 0.000 1.902 285 K CB 0.261 32.859 32.500 0.163 0.000 3.087 285 K HN 0.160 nan 8.250 nan 0.000 0.774 286 K N 0.342 120.915 120.400 0.289 0.000 2.610 286 K HA 0.181 4.500 4.320 -0.000 0.000 0.278 286 K C -2.196 174.655 176.600 0.418 0.000 0.964 286 K CA -0.404 56.085 56.287 0.337 0.000 0.859 286 K CB 1.688 34.363 32.500 0.291 0.000 1.434 286 K HN 0.457 nan 8.250 nan 0.000 0.410 287 Q N 2.968 122.978 119.800 0.350 0.000 2.386 287 Q HA 0.679 5.019 4.340 -0.000 0.000 0.274 287 Q C -1.781 174.327 176.000 0.180 0.000 1.011 287 Q CA -1.030 54.948 55.803 0.292 0.000 0.867 287 Q CB 1.936 30.903 28.738 0.382 0.000 1.409 287 Q HN 0.496 nan 8.270 nan 0.000 0.395 288 I N 2.993 123.606 120.570 0.071 0.000 2.610 288 I HA 0.550 4.720 4.170 -0.000 0.000 0.289 288 I C -2.937 173.193 176.117 0.022 0.000 1.163 288 I CA -2.006 59.321 61.300 0.045 0.000 1.044 288 I CB 2.412 40.405 38.000 -0.012 0.000 1.251 288 I HN 0.583 nan 8.210 nan 0.000 0.424 289 P HA 0.403 nan 4.420 nan 0.000 0.274 289 P C -1.290 176.048 177.300 0.063 0.000 1.246 289 P CA -0.363 62.753 63.100 0.027 0.000 0.795 289 P CB 0.558 32.326 31.700 0.113 0.000 1.006 290 C N -0.557 118.799 119.300 0.093 0.000 2.888 290 C HA 0.780 5.240 4.460 -0.000 0.000 0.308 290 C C -1.004 174.115 174.990 0.214 0.000 1.213 290 C CA -0.773 58.314 59.018 0.116 0.000 1.461 290 C CB 0.916 28.682 27.740 0.044 0.000 1.934 290 C HN 0.316 nan 8.230 nan 0.000 0.474 291 V N 3.151 123.176 119.914 0.186 0.000 2.448 291 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 291 V C -0.270 175.943 176.094 0.199 0.000 1.025 291 V CA -0.354 62.072 62.300 0.211 0.000 0.859 291 V CB 1.621 33.546 31.823 0.170 0.000 0.988 291 V HN 0.849 nan 8.190 nan 0.000 0.431 292 V N 3.722 123.796 119.914 0.266 0.000 2.328 292 V HA 0.464 4.584 4.120 -0.000 0.000 0.278 292 V C 0.229 176.479 176.094 0.259 0.000 1.021 292 V CA -0.148 62.291 62.300 0.231 0.000 0.838 292 V CB 1.549 33.510 31.823 0.229 0.000 0.999 292 V HN 0.858 nan 8.190 nan 0.000 0.447 293 S N 4.464 120.275 115.700 0.184 0.000 2.451 293 S HA 0.658 5.128 4.470 -0.000 0.000 0.301 293 S C 0.164 174.871 174.600 0.178 0.000 1.116 293 S CA -0.573 57.735 58.200 0.180 0.000 1.093 293 S CB 1.232 64.508 63.200 0.128 0.000 1.017 293 S HN 0.666 nan 8.310 nan 0.000 0.482 294 M N 4.708 124.442 119.600 0.224 0.000 2.347 294 M HA 0.433 4.913 4.480 -0.000 0.000 0.302 294 M C -0.384 176.047 176.300 0.217 0.000 1.051 294 M CA 0.058 55.489 55.300 0.219 0.000 0.988 294 M CB 0.296 33.072 32.600 0.294 0.000 1.475 294 M HN 0.531 nan 8.290 nan 0.000 0.530 295 L N 0.279 121.626 121.223 0.206 0.000 2.483 295 L HA 0.096 4.436 4.340 -0.000 0.000 0.275 295 L C 1.301 178.275 176.870 0.173 0.000 1.220 295 L CA 0.468 55.455 54.840 0.245 0.000 0.833 295 L CB 0.446 42.658 42.059 0.254 0.000 1.102 295 L HN 0.387 nan 8.230 nan 0.000 0.490 296 T N -2.352 112.298 114.554 0.160 0.000 3.040 296 T HA 0.274 4.624 4.350 -0.000 0.000 0.266 296 T C 0.353 174.974 174.700 -0.131 0.000 1.005 296 T CA -0.278 61.842 62.100 0.033 0.000 0.906 296 T CB 0.383 69.292 68.868 0.068 0.000 1.082 296 T HN 0.516 nan 8.240 nan 0.000 0.531 297 K N 0.715 120.903 120.400 -0.353 0.000 2.533 297 K HA 0.367 4.686 4.320 -0.000 0.000 0.284 297 K C -1.145 175.250 176.600 -0.341 0.000 1.025 297 K CA -0.842 55.163 56.287 -0.470 0.000 0.900 297 K CB 1.648 33.667 32.500 -0.802 0.000 1.519 297 K HN 0.065 nan 8.250 nan 0.000 0.432 298 E N 1.406 121.514 120.200 -0.152 0.000 2.373 298 E HA 0.107 4.457 4.350 -0.000 0.000 0.267 298 E C -0.619 176.023 176.600 0.069 0.000 1.032 298 E CA -0.391 55.990 56.400 -0.031 0.000 0.889 298 E CB 0.679 30.430 29.700 0.085 0.000 0.984 298 E HN 0.219 nan 8.360 nan 0.000 0.425 299 L N 4.175 125.382 121.223 -0.027 0.000 2.316 299 L HA 0.324 4.664 4.340 -0.000 0.000 0.280 299 L C -1.765 174.859 176.870 -0.410 0.000 1.006 299 L CA -0.638 54.189 54.840 -0.021 0.000 0.836 299 L CB 0.393 42.431 42.059 -0.036 0.000 1.221 299 L HN 0.325 nan 8.230 nan 0.000 0.418 300 Y N 4.465 124.664 120.300 -0.168 0.000 2.393 300 Y HA 0.396 4.946 4.550 -0.000 0.000 0.341 300 Y C 0.108 175.883 175.900 -0.208 0.000 0.988 300 Y CA -0.336 57.643 58.100 -0.202 0.000 1.078 300 Y CB 1.610 40.040 38.460 -0.050 0.000 1.203 300 Y HN 0.485 nan 8.280 nan 0.000 0.453 301 F N 0.511 120.557 119.950 0.159 0.000 2.725 301 F HA 0.182 4.709 4.527 -0.001 0.000 0.303 301 F C 0.590 176.413 175.800 0.039 0.000 1.167 301 F CA 0.032 58.062 58.000 0.049 0.000 1.403 301 F CB -0.474 38.520 39.000 -0.011 0.000 1.077 301 F HN 0.226 nan 8.300 nan 0.000 0.537 302 S N -1.750 114.078 115.700 0.212 0.000 2.810 302 S HA 0.590 5.060 4.470 -0.000 0.000 0.315 302 S C -0.552 174.099 174.600 0.085 0.000 1.138 302 S CA -0.889 57.385 58.200 0.123 0.000 0.889 302 S CB 1.652 64.907 63.200 0.091 0.000 1.236 302 S HN 0.011 nan 8.310 nan 0.000 0.548 303 Q N 0.000 119.825 119.800 0.041 0.000 2.315 303 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 303 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 303 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481