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_A 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 0.000 174.528 174.700 -0.286 0.000 1.109 57 T CA 0.000 61.866 62.100 -0.390 0.000 1.349 57 T CB 0.000 68.644 68.868 -0.373 0.000 0.612 58 Y N 1.841 122.122 120.300 -0.032 0.000 4.841 58 Y HA -0.292 4.257 4.550 -0.002 0.000 0.223 58 Y C 0.478 176.349 175.900 -0.049 0.000 1.002 58 Y CA 0.979 59.055 58.100 -0.041 0.000 1.941 58 Y CB -1.460 36.995 38.460 -0.009 0.000 1.588 58 Y HN 0.352 nan 8.280 nan 0.000 0.555 59 Q N -1.481 118.348 119.800 0.048 0.000 2.389 59 Q HA 0.437 4.776 4.340 -0.002 0.000 0.277 59 Q C -1.077 174.933 176.000 0.016 0.000 1.082 59 Q CA -1.107 54.733 55.803 0.062 0.000 0.810 59 Q CB 1.440 30.281 28.738 0.172 0.000 1.374 59 Q HN 0.124 nan 8.270 nan 0.000 0.422 60 Y N 1.480 121.825 120.300 0.075 0.000 2.620 60 Y HA -0.031 4.517 4.550 -0.002 0.000 0.330 60 Y C 0.707 176.668 175.900 0.102 0.000 1.186 60 Y CA 0.235 58.377 58.100 0.070 0.000 1.467 60 Y CB 0.222 38.702 38.460 0.034 0.000 1.262 60 Y HN 0.558 nan 8.280 nan 0.000 0.550 61 N N 3.360 122.232 118.700 0.286 0.000 2.468 61 N HA -0.004 4.734 4.740 -0.002 0.000 0.265 61 N C -0.004 175.729 175.510 0.373 0.000 1.199 61 N CA 0.143 53.344 53.050 0.252 0.000 0.928 61 N CB 0.485 39.097 38.487 0.208 0.000 1.059 61 N HN 0.498 nan 8.380 nan 0.000 0.467 62 M N 1.410 121.170 119.600 0.267 0.000 2.404 62 M HA 0.171 4.649 4.480 -0.002 0.000 0.271 62 M C -0.106 176.376 176.300 0.304 0.000 1.128 62 M CA -0.107 55.380 55.300 0.312 0.000 0.982 62 M CB -0.970 31.737 32.600 0.178 0.000 1.445 62 M HN 0.471 nan 8.290 nan 0.000 0.495 63 N N 1.424 120.173 118.700 0.082 0.000 2.549 63 N HA 0.257 4.996 4.740 -0.002 0.000 0.267 63 N C -1.437 173.771 175.510 -0.503 0.000 1.182 63 N CA 0.436 53.388 53.050 -0.163 0.000 1.019 63 N CB -0.011 38.330 38.487 -0.245 0.000 1.380 63 N HN 0.033 nan 8.380 nan 0.000 0.505 64 F N -0.916 119.043 119.950 0.014 0.000 2.662 64 F HA 0.241 4.767 4.527 -0.002 0.000 0.312 64 F C 1.570 177.374 175.800 0.008 0.000 1.113 64 F CA -0.836 57.175 58.000 0.017 0.000 0.951 64 F CB 1.114 40.131 39.000 0.028 0.000 1.344 64 F HN 0.111 nan 8.300 nan 0.000 0.462 65 E N 0.540 120.863 120.200 0.205 0.000 2.110 65 E HA -0.129 4.220 4.350 -0.002 0.000 0.193 65 E C -0.272 176.384 176.600 0.093 0.000 0.988 65 E CA 1.221 57.688 56.400 0.110 0.000 0.804 65 E CB 0.046 29.802 29.700 0.092 0.000 0.745 65 E HN 0.452 nan 8.360 nan 0.000 0.458 66 K N -0.343 120.127 120.400 0.116 0.000 2.443 66 K HA 0.326 4.645 4.320 -0.002 0.000 0.251 66 K C 0.487 177.095 176.600 0.013 0.000 0.972 66 K CA -0.625 55.691 56.287 0.048 0.000 0.833 66 K CB 1.759 34.287 32.500 0.046 0.000 1.317 66 K HN -0.136 nan 8.250 nan 0.000 0.441 67 L N 0.282 121.445 121.223 -0.099 0.000 2.056 67 L HA -0.004 4.335 4.340 -0.002 0.000 0.207 67 L C 0.610 177.372 176.870 -0.180 0.000 1.078 67 L CA 2.047 56.751 54.840 -0.228 0.000 0.749 67 L CB -0.026 41.693 42.059 -0.566 0.000 0.901 67 L HN 1.127 nan 8.230 nan 0.000 0.433 68 G N -0.713 108.047 108.800 -0.067 0.000 2.359 68 G HA2 -0.066 3.893 3.960 -0.002 0.000 0.303 68 G HA3 -0.066 3.893 3.960 -0.002 0.000 0.303 68 G C -1.482 173.592 174.900 0.290 0.000 1.293 68 G CA -0.553 44.624 45.100 0.128 0.000 0.964 68 G HN 0.045 nan 8.290 nan 0.000 0.531 69 K N -1.304 119.287 120.400 0.318 0.000 2.118 69 K HA 0.622 4.941 4.320 -0.002 0.000 0.267 69 K C -0.752 175.823 176.600 -0.042 0.000 0.991 69 K CA -0.474 55.958 56.287 0.242 0.000 0.916 69 K CB 1.434 34.134 32.500 0.334 0.000 1.041 69 K HN 0.876 nan 8.250 nan 0.000 0.455 70 C N 6.577 125.802 119.300 -0.125 0.000 2.356 70 C HA 0.511 4.970 4.460 -0.002 0.000 0.324 70 C C -0.649 174.184 174.990 -0.262 0.000 1.167 70 C CA -0.795 57.948 59.018 -0.459 0.000 1.420 70 C CB -0.811 26.595 27.740 -0.556 0.000 2.036 70 C HN 0.782 nan 8.230 nan 0.000 0.435 71 I N 6.857 127.263 120.570 -0.272 0.000 2.331 71 I HA 0.400 4.569 4.170 -0.002 0.000 0.292 71 I C -0.125 175.949 176.117 -0.071 0.000 0.998 71 I CA -0.057 61.243 61.300 0.001 0.000 1.267 71 I CB 1.111 39.172 38.000 0.102 0.000 1.386 71 I HN 0.517 nan 8.210 nan 0.000 0.476 72 I N 7.737 128.331 120.570 0.040 0.000 2.390 72 I HA 0.360 4.529 4.170 -0.002 0.000 0.283 72 I C -0.236 175.945 176.117 0.105 0.000 1.016 72 I CA -0.409 60.877 61.300 -0.024 0.000 1.151 72 I CB 1.246 39.200 38.000 -0.078 0.000 1.293 72 I HN 0.397 nan 8.210 nan 0.000 0.458 73 I N 6.163 126.784 120.570 0.084 0.000 2.301 73 I HA 0.166 4.335 4.170 -0.002 0.000 0.292 73 I C 0.318 176.463 176.117 0.046 0.000 1.046 73 I CA -0.036 61.328 61.300 0.106 0.000 1.282 73 I CB 0.639 38.692 38.000 0.090 0.000 1.409 73 I HN 0.611 nan 8.210 nan 0.000 0.484 74 N N 6.323 125.039 118.700 0.026 0.000 2.707 74 N HA 0.210 4.949 4.740 -0.002 0.000 0.235 74 N C -0.919 174.556 175.510 -0.060 0.000 1.028 74 N CA -0.638 52.401 53.050 -0.019 0.000 0.906 74 N CB 0.442 38.907 38.487 -0.036 0.000 1.131 74 N HN 0.497 nan 8.380 nan 0.000 0.509 75 N N 2.969 121.625 118.700 -0.072 0.000 2.437 75 N HA 0.056 4.795 4.740 -0.002 0.000 0.243 75 N C 0.405 175.764 175.510 -0.252 0.000 1.041 75 N CA -0.075 52.840 53.050 -0.223 0.000 0.940 75 N CB 1.890 40.263 38.487 -0.189 0.000 1.133 75 N HN 0.633 nan 8.380 nan 0.000 0.506 76 K N 1.861 122.084 120.400 -0.296 0.000 2.273 76 K HA 0.190 4.509 4.320 -0.002 0.000 0.206 76 K C -0.301 176.227 176.600 -0.120 0.000 1.072 76 K CA 0.310 56.513 56.287 -0.140 0.000 0.953 76 K CB 0.417 32.861 32.500 -0.093 0.000 1.043 76 K HN 0.344 nan 8.250 nan 0.000 0.477 77 N N 0.852 119.395 118.700 -0.263 0.000 2.421 77 N HA 0.228 4.967 4.740 -0.002 0.000 0.285 77 N C -1.184 174.138 175.510 -0.313 0.000 1.027 77 N CA -0.142 52.838 53.050 -0.118 0.000 0.918 77 N CB 1.148 39.595 38.487 -0.067 0.000 1.152 77 N HN -0.048 nan 8.380 nan 0.000 0.485 78 F N -0.111 119.860 119.950 0.035 0.000 2.575 78 F HA 0.339 4.865 4.527 -0.002 0.000 0.330 78 F C 0.995 176.822 175.800 0.045 0.000 1.056 78 F CA -0.987 57.048 58.000 0.058 0.000 0.964 78 F CB 0.863 39.915 39.000 0.087 0.000 1.258 78 F HN 0.198 nan 8.300 nan 0.000 0.484 79 D N 0.234 120.777 120.400 0.238 0.000 2.369 79 D HA 0.038 4.677 4.640 -0.002 0.000 0.241 79 D C 1.100 177.477 176.300 0.129 0.000 1.271 79 D CA -0.007 54.079 54.000 0.143 0.000 0.942 79 D CB 0.705 41.575 40.800 0.117 0.000 1.129 79 D HN 0.467 nan 8.370 nan 0.000 0.476 80 K N -0.024 120.426 120.400 0.084 0.000 2.155 80 K HA -0.046 4.273 4.320 -0.002 0.000 0.203 80 K C 1.604 178.240 176.600 0.060 0.000 1.052 80 K CA 0.640 56.964 56.287 0.061 0.000 0.948 80 K CB -0.237 32.289 32.500 0.044 0.000 0.728 80 K HN 0.180 nan 8.250 nan 0.000 0.448 81 V N 1.167 121.122 119.914 0.069 0.000 2.490 81 V HA -0.241 3.878 4.120 -0.002 0.000 0.250 81 V C 2.292 178.437 176.094 0.086 0.000 1.061 81 V CA 2.161 64.500 62.300 0.066 0.000 1.064 81 V CB -0.911 30.950 31.823 0.063 0.000 0.670 81 V HN 0.682 nan 8.190 nan 0.000 0.461 82 T N -2.636 111.994 114.554 0.126 0.000 2.942 82 T HA 0.154 4.503 4.350 -0.002 0.000 0.265 82 T C 1.776 176.526 174.700 0.084 0.000 1.062 82 T CA 1.317 63.527 62.100 0.183 0.000 1.139 82 T CB 0.125 69.175 68.868 0.305 0.000 0.883 82 T HN 0.976 nan 8.240 nan 0.000 0.468 83 G N 1.293 110.106 108.800 0.023 0.000 2.176 83 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.253 83 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.253 83 G C 0.148 174.954 174.900 -0.157 0.000 0.979 83 G CA 0.309 45.382 45.100 -0.044 0.000 0.641 83 G HN 0.499 nan 8.290 nan 0.000 0.530 84 M N 0.862 120.304 119.600 -0.264 0.000 2.247 84 M HA 0.583 5.062 4.480 -0.002 0.000 0.326 84 M C 1.160 177.307 176.300 -0.256 0.000 1.134 84 M CA -0.063 54.912 55.300 -0.543 0.000 1.136 84 M CB 0.362 32.299 32.600 -1.105 0.000 1.454 84 M HN 0.318 nan 8.290 nan 0.000 0.467 85 G N 0.376 109.037 108.800 -0.231 0.000 2.601 85 G HA2 0.564 4.522 3.960 -0.002 0.000 0.317 85 G HA3 0.564 4.522 3.960 -0.002 0.000 0.317 85 G C -0.962 174.057 174.900 0.199 0.000 1.246 85 G CA -0.658 44.447 45.100 0.007 0.000 1.012 85 G HN 0.501 nan 8.290 nan 0.000 0.494 86 V N 0.670 120.673 119.914 0.148 0.000 2.521 86 V HA 0.130 4.249 4.120 -0.002 0.000 0.286 86 V C 0.616 176.759 176.094 0.082 0.000 1.034 86 V CA 0.099 62.488 62.300 0.148 0.000 1.045 86 V CB 0.766 32.635 31.823 0.077 0.000 0.974 86 V HN 0.594 nan 8.190 nan 0.000 0.480 87 R N 4.509 125.044 120.500 0.060 0.000 3.235 87 R HA 0.231 4.569 4.340 -0.002 0.000 0.232 87 R C -0.056 176.219 176.300 -0.042 0.000 1.475 87 R CA -0.403 55.666 56.100 -0.052 0.000 1.405 87 R CB -0.299 29.912 30.300 -0.148 0.000 1.266 87 R HN 0.652 nan 8.270 nan 0.000 0.650 88 N N 0.707 119.389 118.700 -0.029 0.000 2.374 88 N HA -0.016 4.722 4.740 -0.002 0.000 0.241 88 N C 1.420 176.911 175.510 -0.033 0.000 1.262 88 N CA 1.335 54.371 53.050 -0.023 0.000 0.880 88 N CB 0.971 39.452 38.487 -0.010 0.000 1.105 88 N HN 0.695 nan 8.380 nan 0.000 0.438 89 G N -0.082 108.704 108.800 -0.022 0.000 2.253 89 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.251 89 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.251 89 G C 1.031 175.917 174.900 -0.022 0.000 0.998 89 G CA 0.896 45.985 45.100 -0.018 0.000 0.621 89 G HN 0.642 nan 8.290 nan 0.000 0.524 90 T N -0.068 114.465 114.554 -0.035 0.000 2.977 90 T HA 0.005 4.353 4.350 -0.002 0.000 0.271 90 T C 1.809 176.490 174.700 -0.031 0.000 1.105 90 T CA 2.101 64.180 62.100 -0.036 0.000 1.116 90 T CB -0.316 68.522 68.868 -0.050 0.000 0.878 90 T HN 0.378 nan 8.240 nan 0.000 0.509 91 D N 0.286 120.668 120.400 -0.031 0.000 2.271 91 D HA 0.050 4.689 4.640 -0.002 0.000 0.206 91 D C 2.230 178.515 176.300 -0.024 0.000 0.967 91 D CA 0.558 54.536 54.000 -0.036 0.000 0.867 91 D CB 0.070 40.846 40.800 -0.041 0.000 0.960 91 D HN 0.311 nan 8.370 nan 0.000 0.509 92 K N 0.903 121.297 120.400 -0.011 0.000 2.103 92 K HA -0.060 4.258 4.320 -0.002 0.000 0.204 92 K C 1.354 177.962 176.600 0.013 0.000 1.052 92 K CA 0.780 57.069 56.287 0.004 0.000 0.945 92 K CB -0.223 32.286 32.500 0.015 0.000 0.722 92 K HN 0.155 nan 8.250 nan 0.000 0.443 93 D N 1.017 121.423 120.400 0.010 0.000 2.103 93 D HA -0.054 4.584 4.640 -0.002 0.000 0.199 93 D C 1.879 178.180 176.300 0.003 0.000 0.978 93 D CA 1.323 55.333 54.000 0.017 0.000 0.829 93 D CB -0.159 40.655 40.800 0.023 0.000 0.981 93 D HN 0.118 nan 8.370 nan 0.000 0.464 94 A N 0.966 123.779 122.820 -0.011 0.000 1.902 94 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 94 A C 2.119 179.715 177.584 0.019 0.000 1.181 94 A CA 1.901 53.927 52.037 -0.018 0.000 0.623 94 A CB -0.596 18.381 19.000 -0.038 0.000 0.818 94 A HN 0.291 nan 8.150 nan 0.000 0.443 95 E N -0.216 119.988 120.200 0.007 0.000 2.072 95 E HA -0.067 4.281 4.350 -0.002 0.000 0.191 95 E C 2.130 178.790 176.600 0.101 0.000 0.985 95 E CA 0.967 57.386 56.400 0.032 0.000 0.801 95 E CB -0.273 29.419 29.700 -0.013 0.000 0.750 95 E HN 0.515 nan 8.360 nan 0.000 0.452 96 A N 1.180 124.036 122.820 0.060 0.000 1.877 96 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 96 A C 2.223 179.847 177.584 0.067 0.000 1.186 96 A CA 1.262 53.335 52.037 0.060 0.000 0.620 96 A CB -0.756 18.270 19.000 0.043 0.000 0.822 96 A HN 0.334 nan 8.150 nan 0.000 0.443 97 L N -2.170 119.075 121.223 0.038 0.000 2.083 97 L HA -0.156 4.182 4.340 -0.002 0.000 0.209 97 L C 2.470 179.355 176.870 0.024 0.000 1.083 97 L CA 1.529 56.365 54.840 -0.007 0.000 0.752 97 L CB -0.502 41.450 42.059 -0.179 0.000 0.899 97 L HN 0.524 nan 8.230 nan 0.000 0.433 98 F N 1.059 120.960 119.950 -0.081 0.000 2.046 98 F HA -0.301 4.224 4.527 -0.002 0.000 0.297 98 F C 2.699 178.497 175.800 -0.003 0.000 1.123 98 F CA 2.049 60.010 58.000 -0.064 0.000 1.199 98 F CB -0.183 38.773 39.000 -0.073 0.000 0.972 98 F HN -0.117 nan 8.300 nan 0.000 0.474 99 K N -0.083 120.425 120.400 0.181 0.000 1.991 99 K HA -0.288 4.030 4.320 -0.002 0.000 0.212 99 K C 2.485 179.066 176.600 -0.033 0.000 1.049 99 K CA 1.911 58.246 56.287 0.080 0.000 0.932 99 K CB -1.085 31.483 32.500 0.112 0.000 0.717 99 K HN 0.539 nan 8.250 nan 0.000 0.441 100 C N 0.567 119.868 119.300 0.003 0.000 2.367 100 C HA -0.185 4.274 4.460 -0.002 0.000 0.276 100 C C 2.479 177.392 174.990 -0.130 0.000 1.195 100 C CA 1.198 60.188 59.018 -0.047 0.000 1.756 100 C CB -1.409 26.331 27.740 0.000 0.000 2.046 100 C HN 0.590 nan 8.230 nan 0.000 0.453 101 F N 1.110 120.901 119.950 -0.266 0.000 2.234 101 F HA 0.037 4.563 4.527 -0.002 0.000 0.299 101 F C 2.541 178.228 175.800 -0.189 0.000 1.087 101 F CA 1.834 59.679 58.000 -0.257 0.000 1.340 101 F CB -0.769 37.989 39.000 -0.402 0.000 1.031 101 F HN 0.202 nan 8.300 nan 0.000 0.500 102 R N 1.007 121.410 120.500 -0.162 0.000 2.073 102 R HA -0.152 4.187 4.340 -0.002 0.000 0.234 102 R C 2.325 178.531 176.300 -0.157 0.000 1.134 102 R CA 2.030 57.983 56.100 -0.246 0.000 0.952 102 R CB -1.198 28.816 30.300 -0.476 0.000 0.850 102 R HN 0.247 nan 8.270 nan 0.000 0.433 103 S N -0.464 115.149 115.700 -0.144 0.000 2.507 103 S HA -0.032 4.437 4.470 -0.002 0.000 0.235 103 S C 1.929 176.432 174.600 -0.160 0.000 0.988 103 S CA 0.720 58.846 58.200 -0.124 0.000 0.944 103 S CB -0.304 62.838 63.200 -0.097 0.000 0.762 103 S HN 0.397 nan 8.310 nan 0.000 0.526 104 L N 0.330 121.418 121.223 -0.226 0.000 2.240 104 L HA 0.247 4.586 4.340 -0.002 0.000 0.211 104 L C 2.043 178.724 176.870 -0.316 0.000 1.106 104 L CA 0.894 55.537 54.840 -0.329 0.000 0.793 104 L CB -0.264 41.454 42.059 -0.568 0.000 0.927 104 L HN 0.666 nan 8.230 nan 0.000 0.446 105 G N -1.650 106.996 108.800 -0.258 0.000 2.227 105 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.168 105 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.168 105 G C 0.063 174.796 174.900 -0.278 0.000 1.006 105 G CA -0.728 44.219 45.100 -0.254 0.000 0.684 105 G HN 0.061 nan 8.290 nan 0.000 0.489 106 F N 1.832 121.684 119.950 -0.164 0.000 2.418 106 F HA 0.422 4.948 4.527 -0.002 0.000 0.341 106 F C 0.427 176.153 175.800 -0.125 0.000 1.120 106 F CA -0.210 57.714 58.000 -0.127 0.000 1.232 106 F CB 0.784 39.712 39.000 -0.120 0.000 1.175 106 F HN -0.108 nan 8.300 nan 0.000 0.569 107 D N 2.740 123.230 120.400 0.150 0.000 2.522 107 D HA 0.185 4.824 4.640 -0.002 0.000 0.218 107 D C -0.417 175.917 176.300 0.056 0.000 1.149 107 D CA 0.077 54.120 54.000 0.071 0.000 0.981 107 D CB 0.559 41.413 40.800 0.089 0.000 1.041 107 D HN 0.020 nan 8.370 nan 0.000 0.518 108 V N 2.442 122.328 119.914 -0.046 0.000 2.583 108 V HA 0.337 4.456 4.120 -0.002 0.000 0.287 108 V C 0.758 176.888 176.094 0.061 0.000 1.051 108 V CA -0.381 61.860 62.300 -0.098 0.000 1.010 108 V CB 1.104 32.687 31.823 -0.399 0.000 0.988 108 V HN 0.266 nan 8.190 nan 0.000 0.478 109 I N 4.090 124.702 120.570 0.071 0.000 2.534 109 I HA 0.419 4.587 4.170 -0.002 0.000 0.288 109 I C -0.826 175.197 176.117 -0.157 0.000 1.077 109 I CA -0.742 60.554 61.300 -0.006 0.000 1.051 109 I CB 2.328 40.307 38.000 -0.035 0.000 1.234 109 I HN 0.284 nan 8.210 nan 0.000 0.425 110 V N 6.461 126.215 119.914 -0.267 0.000 2.370 110 V HA 0.366 4.485 4.120 -0.002 0.000 0.279 110 V C -0.934 174.863 176.094 -0.496 0.000 1.029 110 V CA -0.556 61.587 62.300 -0.262 0.000 0.870 110 V CB 1.015 32.753 31.823 -0.142 0.000 0.984 110 V HN 0.399 nan 8.190 nan 0.000 0.451 111 Y N 3.053 123.341 120.300 -0.019 0.000 2.341 111 Y HA 0.527 5.076 4.550 -0.002 0.000 0.337 111 Y C 0.348 176.222 175.900 -0.045 0.000 1.014 111 Y CA -0.825 57.261 58.100 -0.025 0.000 1.111 111 Y CB 1.256 39.712 38.460 -0.007 0.000 1.194 111 Y HN 0.622 nan 8.280 nan 0.000 0.462 112 N N 1.981 120.710 118.700 0.048 0.000 2.430 112 N HA 0.258 4.997 4.740 -0.002 0.000 0.298 112 N C -1.396 174.092 175.510 -0.036 0.000 1.130 112 N CA -0.853 52.186 53.050 -0.017 0.000 0.894 112 N CB 0.763 39.216 38.487 -0.057 0.000 1.209 112 N HN 0.494 nan 8.380 nan 0.000 0.503 113 D N 0.073 120.409 120.400 -0.107 0.000 2.779 113 D HA -0.185 4.453 4.640 -0.002 0.000 0.223 113 D C -0.523 175.714 176.300 -0.104 0.000 1.227 113 D CA 0.585 54.479 54.000 -0.177 0.000 0.653 113 D CB -1.054 39.642 40.800 -0.172 0.000 0.973 113 D HN 0.382 nan 8.370 nan 0.000 0.402 114 C N 0.974 120.237 119.300 -0.060 0.000 2.604 114 C HA 0.417 4.876 4.460 -0.002 0.000 0.396 114 C C 1.562 176.544 174.990 -0.014 0.000 1.282 114 C CA -0.612 58.399 59.018 -0.013 0.000 2.292 114 C CB 1.012 28.761 27.740 0.015 0.000 2.633 114 C HN 0.570 nan 8.230 nan 0.000 0.620 115 S N 0.795 116.498 115.700 0.004 0.000 2.669 115 S HA 0.198 4.666 4.470 -0.002 0.000 0.270 115 S C 0.805 175.425 174.600 0.034 0.000 1.225 115 S CA -0.620 57.593 58.200 0.022 0.000 0.991 115 S CB 0.352 63.563 63.200 0.018 0.000 0.987 115 S HN 0.800 nan 8.310 nan 0.000 0.552 116 C N 0.559 119.886 119.300 0.044 0.000 2.422 116 C HA 0.059 4.518 4.460 -0.002 0.000 0.279 116 C C 3.147 178.158 174.990 0.035 0.000 1.305 116 C CA 0.919 59.963 59.018 0.044 0.000 1.757 116 C CB -2.102 25.658 27.740 0.033 0.000 1.962 116 C HN 0.976 nan 8.230 nan 0.000 0.499 117 A N 0.553 123.388 122.820 0.025 0.000 1.883 117 A HA -0.243 4.075 4.320 -0.002 0.000 0.217 117 A C 2.245 179.834 177.584 0.007 0.000 1.186 117 A CA 2.071 54.119 52.037 0.018 0.000 0.624 117 A CB -0.530 18.478 19.000 0.013 0.000 0.822 117 A HN 0.677 nan 8.150 nan 0.000 0.444 118 K N -0.895 119.505 120.400 -0.000 0.000 2.001 118 K HA -0.066 4.252 4.320 -0.002 0.000 0.208 118 K C 2.167 178.742 176.600 -0.042 0.000 1.048 118 K CA 1.520 57.791 56.287 -0.026 0.000 0.932 118 K CB -0.284 32.201 32.500 -0.024 0.000 0.715 118 K HN 0.482 nan 8.250 nan 0.000 0.437 119 M N 0.803 120.396 119.600 -0.011 0.000 2.143 119 M HA -0.265 4.214 4.480 -0.002 0.000 0.258 119 M C 2.274 178.594 176.300 0.034 0.000 1.071 119 M CA 1.572 56.878 55.300 0.010 0.000 1.088 119 M CB -0.292 32.344 32.600 0.059 0.000 1.360 119 M HN 0.195 nan 8.290 nan 0.000 0.404 120 Q N 0.211 120.038 119.800 0.045 0.000 2.016 120 Q HA -0.171 4.167 4.340 -0.002 0.000 0.200 120 Q C 1.688 177.671 176.000 -0.028 0.000 0.978 120 Q CA 1.805 57.656 55.803 0.079 0.000 0.833 120 Q CB -0.576 28.217 28.738 0.092 0.000 0.895 120 Q HN 0.519 nan 8.270 nan 0.000 0.427 121 D N -0.005 120.366 120.400 -0.049 0.000 2.117 121 D HA -0.145 4.493 4.640 -0.002 0.000 0.198 121 D C 1.893 178.108 176.300 -0.141 0.000 0.982 121 D CA 0.449 54.392 54.000 -0.095 0.000 0.828 121 D CB -0.105 40.659 40.800 -0.059 0.000 0.967 121 D HN 0.037 nan 8.370 nan 0.000 0.464 122 L N -0.121 121.021 121.223 -0.136 0.000 2.051 122 L HA -0.151 4.188 4.340 -0.002 0.000 0.214 122 L C 2.098 178.898 176.870 -0.117 0.000 1.076 122 L CA 1.526 56.250 54.840 -0.192 0.000 0.758 122 L CB -0.575 41.307 42.059 -0.295 0.000 0.890 122 L HN 0.192 nan 8.230 nan 0.000 0.433 123 L N -1.672 119.503 121.223 -0.079 0.000 2.375 123 L HA -0.039 4.299 4.340 -0.002 0.000 0.215 123 L C 2.347 179.002 176.870 -0.357 0.000 1.108 123 L CA 0.797 55.646 54.840 0.015 0.000 0.830 123 L CB -0.488 41.754 42.059 0.305 0.000 0.959 123 L HN 0.165 nan 8.230 nan 0.000 0.457 124 K N 0.206 120.197 120.400 -0.682 0.000 2.057 124 K HA -0.164 4.155 4.320 -0.002 0.000 0.206 124 K C 1.992 178.377 176.600 -0.358 0.000 1.050 124 K CA 1.241 57.049 56.287 -0.798 0.000 0.935 124 K CB 0.144 32.325 32.500 -0.532 0.000 0.715 124 K HN 0.198 nan 8.250 nan 0.000 0.439 125 K N 0.195 120.460 120.400 -0.226 0.000 2.032 125 K HA -0.134 4.184 4.320 -0.002 0.000 0.209 125 K C 2.201 178.745 176.600 -0.095 0.000 1.048 125 K CA 1.384 57.595 56.287 -0.126 0.000 0.927 125 K CB -0.213 32.239 32.500 -0.080 0.000 0.712 125 K HN 0.162 nan 8.250 nan 0.000 0.441 126 A N 1.705 124.492 122.820 -0.055 0.000 1.908 126 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 126 A C 2.221 179.791 177.584 -0.024 0.000 1.181 126 A CA 2.319 54.394 52.037 0.063 0.000 0.627 126 A CB -0.819 18.313 19.000 0.220 0.000 0.818 126 A HN 0.432 nan 8.150 nan 0.000 0.445 127 S N -0.530 114.928 115.700 -0.404 0.000 2.474 127 S HA -0.126 4.343 4.470 -0.002 0.000 0.235 127 S C 1.459 175.906 174.600 -0.255 0.000 0.997 127 S CA 1.434 59.206 58.200 -0.714 0.000 0.949 127 S CB -0.273 62.206 63.200 -1.201 0.000 0.766 127 S HN 0.674 nan 8.310 nan 0.000 0.517 128 E N 0.911 121.008 120.200 -0.171 0.000 2.318 128 E HA 0.141 4.490 4.350 -0.002 0.000 0.193 128 E C 0.501 177.040 176.600 -0.101 0.000 0.998 128 E CA 0.008 56.341 56.400 -0.110 0.000 0.859 128 E CB 0.175 29.815 29.700 -0.100 0.000 0.812 128 E HN 0.675 nan 8.360 nan 0.000 0.492 129 E N 1.260 121.388 120.200 -0.120 0.000 2.409 129 E HA -0.018 4.330 4.350 -0.002 0.000 0.257 129 E C -0.443 175.882 176.600 -0.458 0.000 1.150 129 E CA -0.080 56.177 56.400 -0.239 0.000 0.942 129 E CB 0.484 30.049 29.700 -0.224 0.000 0.979 129 E HN -0.049 nan 8.360 nan 0.000 0.447 130 D N 0.410 120.579 120.400 -0.385 0.000 2.295 130 D HA 0.038 4.677 4.640 -0.002 0.000 0.248 130 D C -0.284 175.759 176.300 -0.428 0.000 1.154 130 D CA -0.055 53.760 54.000 -0.308 0.000 0.857 130 D CB 0.475 41.200 40.800 -0.125 0.000 1.117 130 D HN 0.394 nan 8.370 nan 0.000 0.468 131 H N 2.741 121.823 119.070 0.020 0.000 2.528 131 H HA 0.123 4.678 4.556 -0.002 0.000 0.282 131 H C 1.053 176.388 175.328 0.012 0.000 1.097 131 H CA 0.020 56.078 56.048 0.017 0.000 1.121 131 H CB 0.305 30.071 29.762 0.007 0.000 1.590 131 H HN 0.405 nan 8.280 nan 0.000 0.553 132 T N 1.099 115.715 114.554 0.104 0.000 2.760 132 T HA -0.145 4.203 4.350 -0.002 0.000 0.269 132 T C 1.653 176.490 174.700 0.228 0.000 1.047 132 T CA 1.258 63.443 62.100 0.141 0.000 1.139 132 T CB 0.068 69.000 68.868 0.107 0.000 0.855 132 T HN 0.455 nan 8.240 nan 0.000 0.471 133 N N 0.815 119.630 118.700 0.192 0.000 2.270 133 N HA 0.323 5.062 4.740 -0.002 0.000 0.198 133 N C 0.086 175.726 175.510 0.218 0.000 1.117 133 N CA -0.044 53.176 53.050 0.284 0.000 0.845 133 N CB 0.368 38.960 38.487 0.175 0.000 0.980 133 N HN 0.370 nan 8.380 nan 0.000 0.486 134 A N -0.048 122.780 122.820 0.014 0.000 2.303 134 A HA 0.705 5.024 4.320 -0.002 0.000 0.317 134 A C 1.054 178.252 177.584 -0.642 0.000 1.149 134 A CA -0.306 51.663 52.037 -0.113 0.000 0.822 134 A CB 0.981 20.019 19.000 0.064 0.000 1.131 134 A HN 0.153 nan 8.150 nan 0.000 0.493 135 A N 0.509 123.023 122.820 -0.509 0.000 1.984 135 A HA 0.359 4.678 4.320 -0.002 0.000 0.214 135 A C 1.134 178.489 177.584 -0.381 0.000 1.173 135 A CA 1.559 53.201 52.037 -0.659 0.000 0.673 135 A CB -0.952 17.973 19.000 -0.126 0.000 0.830 135 A HN 2.047 nan 8.150 nan 0.000 0.453 136 C N -5.250 113.935 119.300 -0.191 0.000 3.266 136 C HA 0.805 5.264 4.460 -0.002 0.000 0.369 136 C C -1.202 173.821 174.990 0.055 0.000 1.580 136 C CA -1.282 57.676 59.018 -0.099 0.000 1.165 136 C CB 0.555 28.259 27.740 -0.061 0.000 1.835 136 C HN 0.661 nan 8.230 nan 0.000 0.433 137 F N 0.993 120.857 119.950 -0.143 0.000 2.588 137 F HA 0.817 5.342 4.527 -0.002 0.000 0.310 137 F C -0.472 175.157 175.800 -0.285 0.000 1.082 137 F CA 0.150 58.028 58.000 -0.203 0.000 0.929 137 F CB 1.840 40.601 39.000 -0.398 0.000 1.254 137 F HN 1.340 nan 8.300 nan 0.000 0.455 138 A N 3.848 125.791 122.820 -1.461 0.000 2.427 138 A HA 0.672 4.991 4.320 -0.002 0.000 0.298 138 A C -1.794 174.930 177.584 -1.434 0.000 1.036 138 A CA -0.616 50.689 52.037 -1.219 0.000 0.701 138 A CB 0.966 19.440 19.000 -0.877 0.000 1.250 138 A HN 1.067 nan 8.150 nan 0.000 0.412 139 C N 3.379 122.009 119.300 -1.116 0.000 2.455 139 C HA 0.846 5.305 4.460 -0.002 0.000 0.320 139 C C -0.880 173.918 174.990 -0.319 0.000 1.226 139 C CA -0.576 58.035 59.018 -0.678 0.000 1.569 139 C CB -0.195 27.227 27.740 -0.529 0.000 2.200 139 C HN 0.696 nan 8.230 nan 0.000 0.491 140 I N 6.599 127.025 120.570 -0.240 0.000 2.439 140 I HA 0.360 4.529 4.170 -0.002 0.000 0.283 140 I C -0.756 175.342 176.117 -0.031 0.000 1.023 140 I CA -0.266 60.948 61.300 -0.143 0.000 1.100 140 I CB 1.330 39.092 38.000 -0.396 0.000 1.238 140 I HN 0.477 nan 8.210 nan 0.000 0.445 141 L N 7.307 128.568 121.223 0.064 0.000 2.296 141 L HA 0.557 4.895 4.340 -0.002 0.000 0.286 141 L C -0.668 176.248 176.870 0.076 0.000 1.023 141 L CA -0.550 54.341 54.840 0.085 0.000 0.812 141 L CB 1.278 43.416 42.059 0.133 0.000 1.223 141 L HN 0.420 nan 8.230 nan 0.000 0.421 142 L N 3.464 124.720 121.223 0.055 0.000 2.353 142 L HA 0.606 4.944 4.340 -0.002 0.000 0.270 142 L C -0.143 176.752 176.870 0.042 0.000 1.003 142 L CA 0.065 54.927 54.840 0.038 0.000 0.862 142 L CB 1.460 43.526 42.059 0.010 0.000 1.221 142 L HN 0.706 nan 8.230 nan 0.000 0.430 143 S N 0.432 116.162 115.700 0.051 0.000 2.755 143 S HA 0.498 4.966 4.470 -0.002 0.000 0.286 143 S C -1.264 173.325 174.600 -0.019 0.000 1.207 143 S CA -0.650 57.614 58.200 0.106 0.000 0.892 143 S CB 1.288 64.642 63.200 0.257 0.000 1.240 143 S HN 0.567 nan 8.310 nan 0.000 0.525 144 H N -0.058 119.045 119.070 0.055 0.000 2.488 144 H HA 0.671 5.226 4.556 -0.002 0.000 0.347 144 H C 0.471 175.826 175.328 0.046 0.000 1.174 144 H CA 0.482 56.410 56.048 -0.200 0.000 1.307 144 H CB 1.132 30.461 29.762 -0.722 0.000 1.517 144 H HN 0.878 nan 8.280 nan 0.000 0.554 145 G N 0.423 109.317 108.800 0.156 0.000 2.646 145 G HA2 0.394 4.352 3.960 -0.002 0.000 0.291 145 G HA3 0.394 4.352 3.960 -0.002 0.000 0.291 145 G C -0.559 174.406 174.900 0.108 0.000 1.445 145 G CA -0.505 44.710 45.100 0.192 0.000 0.814 145 G HN 0.557 nan 8.290 nan 0.000 0.495 146 E N -0.414 119.843 120.200 0.096 0.000 3.471 146 E HA 0.284 4.632 4.350 -0.002 0.000 0.253 146 E C -0.742 175.856 176.600 -0.003 0.000 1.036 146 E CA -0.356 56.069 56.400 0.042 0.000 0.924 146 E CB 0.674 30.409 29.700 0.058 0.000 3.088 146 E HN 0.283 nan 8.360 nan 0.000 0.570 147 E N 1.651 121.839 120.200 -0.020 0.000 2.141 147 E HA 0.263 4.612 4.350 -0.002 0.000 0.259 147 E C -1.289 175.276 176.600 -0.059 0.000 0.883 147 E CA -0.246 56.121 56.400 -0.055 0.000 0.744 147 E CB 0.610 30.275 29.700 -0.058 0.000 1.150 147 E HN 0.348 nan 8.360 nan 0.000 0.420 148 N N 0.901 119.558 118.700 -0.071 0.000 2.714 148 N HA -0.201 4.537 4.740 -0.002 0.000 0.250 148 N C -0.622 174.873 175.510 -0.025 0.000 1.117 148 N CA 0.865 53.879 53.050 -0.061 0.000 0.719 148 N CB -1.409 37.023 38.487 -0.092 0.000 1.081 148 N HN 0.282 nan 8.380 nan 0.000 0.557 149 V N -0.042 119.871 119.914 -0.001 0.000 2.891 149 V HA 0.666 4.785 4.120 -0.002 0.000 0.304 149 V C -1.005 175.115 176.094 0.044 0.000 1.171 149 V CA -1.058 61.241 62.300 -0.001 0.000 0.943 149 V CB 1.937 33.730 31.823 -0.050 0.000 1.037 149 V HN 0.194 nan 8.190 nan 0.000 0.427 150 I N 4.402 125.011 120.570 0.065 0.000 2.750 150 I HA 0.606 4.775 4.170 -0.002 0.000 0.308 150 I C -0.796 175.404 176.117 0.138 0.000 1.016 150 I CA -1.016 60.370 61.300 0.143 0.000 1.098 150 I CB 0.979 39.076 38.000 0.161 0.000 1.279 150 I HN 0.528 nan 8.210 nan 0.000 0.454 151 Y N 1.820 122.207 120.300 0.144 0.000 2.316 151 Y HA 0.637 5.186 4.550 -0.002 0.000 0.331 151 Y C 0.976 177.061 175.900 0.307 0.000 1.083 151 Y CA 0.343 58.569 58.100 0.210 0.000 1.206 151 Y CB 1.414 39.990 38.460 0.194 0.000 1.195 151 Y HN 0.858 nan 8.280 nan 0.000 0.497 152 G N 2.366 111.371 108.800 0.342 0.000 2.511 152 G HA2 0.249 4.208 3.960 -0.002 0.000 0.316 152 G HA3 0.249 4.208 3.960 -0.002 0.000 0.316 152 G C 0.364 175.467 174.900 0.338 0.000 1.210 152 G CA -0.766 44.477 45.100 0.239 0.000 0.969 152 G HN 0.763 nan 8.290 nan 0.000 0.492 153 K N -1.257 119.212 120.400 0.115 0.000 2.148 153 K HA -0.067 4.252 4.320 -0.002 0.000 0.204 153 K C 0.879 177.608 176.600 0.215 0.000 1.050 153 K CA 1.774 58.102 56.287 0.069 0.000 0.942 153 K CB 0.063 32.502 32.500 -0.102 0.000 0.724 153 K HN 0.407 nan 8.250 nan 0.000 0.446 154 D N -0.189 120.301 120.400 0.151 0.000 2.388 154 D HA 0.206 4.845 4.640 -0.002 0.000 0.221 154 D C 0.745 177.114 176.300 0.116 0.000 1.133 154 D CA 0.173 54.248 54.000 0.124 0.000 0.831 154 D CB 0.881 41.722 40.800 0.069 0.000 0.962 154 D HN 0.398 nan 8.370 nan 0.000 0.502 155 G N -1.232 107.657 108.800 0.148 0.000 2.579 155 G HA2 0.325 4.284 3.960 -0.002 0.000 0.080 155 G HA3 0.325 4.284 3.960 -0.002 0.000 0.080 155 G C -1.700 173.108 174.900 -0.154 0.000 1.040 155 G CA 0.053 45.169 45.100 0.027 0.000 1.118 155 G HN 0.301 nan 8.290 nan 0.000 0.485 156 V N 0.016 119.808 119.914 -0.203 0.000 3.077 156 V HA 0.771 4.890 4.120 -0.002 0.000 0.299 156 V C -1.148 174.867 176.094 -0.132 0.000 1.276 156 V CA -0.042 62.070 62.300 -0.313 0.000 0.993 156 V CB 2.286 33.776 31.823 -0.555 0.000 1.076 156 V HN 1.125 nan 8.190 nan 0.000 0.434 157 T N 6.340 120.848 114.554 -0.077 0.000 2.916 157 T HA 0.500 4.849 4.350 -0.002 0.000 0.298 157 T C -3.052 171.640 174.700 -0.013 0.000 1.031 157 T CA -1.085 61.002 62.100 -0.022 0.000 0.993 157 T CB 2.327 71.211 68.868 0.027 0.000 1.045 157 T HN 0.570 nan 8.240 nan 0.000 0.454 158 P HA 0.284 nan 4.420 nan 0.000 0.276 158 P C 0.942 178.242 177.300 -0.001 0.000 1.264 158 P CA -0.239 62.849 63.100 -0.021 0.000 0.769 158 P CB 0.578 32.256 31.700 -0.038 0.000 0.840 159 I N 3.855 124.431 120.570 0.010 0.000 2.143 159 I HA -0.382 3.787 4.170 -0.002 0.000 0.245 159 I C 2.473 178.580 176.117 -0.016 0.000 1.068 159 I CA 1.963 63.278 61.300 0.026 0.000 1.326 159 I CB -0.632 37.391 38.000 0.039 0.000 1.028 159 I HN 0.436 nan 8.210 nan 0.000 0.412 160 K N 0.355 120.717 120.400 -0.062 0.000 2.173 160 K HA -0.265 4.054 4.320 -0.002 0.000 0.207 160 K C 1.284 177.838 176.600 -0.077 0.000 1.046 160 K CA 2.108 58.338 56.287 -0.096 0.000 0.929 160 K CB -0.691 31.742 32.500 -0.111 0.000 0.720 160 K HN 0.347 nan 8.250 nan 0.000 0.453 161 D N 1.386 121.758 120.400 -0.046 0.000 2.144 161 D HA -0.032 4.606 4.640 -0.002 0.000 0.200 161 D C 2.237 178.531 176.300 -0.011 0.000 0.978 161 D CA 0.886 54.852 54.000 -0.058 0.000 0.833 161 D CB -0.178 40.615 40.800 -0.011 0.000 0.961 161 D HN 0.213 nan 8.370 nan 0.000 0.470 162 L N 0.601 121.898 121.223 0.124 0.000 2.017 162 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 162 L C 2.572 179.704 176.870 0.437 0.000 1.073 162 L CA 1.706 56.741 54.840 0.325 0.000 0.745 162 L CB -1.027 41.198 42.059 0.277 0.000 0.894 162 L HN 0.127 nan 8.230 nan 0.000 0.432 163 T N -2.792 111.864 114.554 0.171 0.000 3.055 163 T HA 0.071 4.420 4.350 -0.002 0.000 0.265 163 T C 1.911 176.783 174.700 0.286 0.000 1.111 163 T CA 0.604 62.816 62.100 0.186 0.000 1.118 163 T CB -0.133 68.566 68.868 -0.282 0.000 0.909 163 T HN 0.280 nan 8.240 nan 0.000 0.501 164 A N 2.400 125.239 122.820 0.031 0.000 1.917 164 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 164 A C 2.215 179.791 177.584 -0.013 0.000 1.182 164 A CA 1.752 53.741 52.037 -0.079 0.000 0.633 164 A CB -1.239 17.616 19.000 -0.241 0.000 0.819 164 A HN 0.731 nan 8.150 nan 0.000 0.448 165 H N -1.705 117.438 119.070 0.121 0.000 2.466 165 H HA -0.180 4.375 4.556 -0.002 0.000 0.297 165 H C 1.494 176.648 175.328 -0.290 0.000 1.113 165 H CA 1.804 57.775 56.048 -0.128 0.000 1.273 165 H CB -0.356 29.230 29.762 -0.294 0.000 1.371 165 H HN 0.702 nan 8.280 nan 0.000 0.528 166 F N 0.053 120.158 119.950 0.258 0.000 2.717 166 F HA 0.171 4.696 4.527 -0.002 0.000 0.295 166 F C 1.349 177.367 175.800 0.363 0.000 1.117 166 F CA -0.565 57.584 58.000 0.248 0.000 1.361 166 F CB 0.219 39.382 39.000 0.270 0.000 1.112 166 F HN -0.228 nan 8.300 nan 0.000 0.594 167 R N 1.891 122.686 120.500 0.493 0.000 2.526 167 R HA 0.218 4.557 4.340 -0.002 0.000 0.319 167 R C 1.042 177.485 176.300 0.239 0.000 0.888 167 R CA 0.812 57.099 56.100 0.313 0.000 1.127 167 R CB -0.789 29.558 30.300 0.079 0.000 0.888 167 R HN 0.480 nan 8.270 nan 0.000 0.410 168 G N 3.460 112.430 108.800 0.283 0.000 2.614 168 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.303 168 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.303 168 G C 0.565 175.548 174.900 0.138 0.000 1.270 168 G CA 0.401 45.612 45.100 0.184 0.000 0.988 168 G HN 0.979 nan 8.290 nan 0.000 0.551 169 A N 0.036 122.912 122.820 0.093 0.000 2.265 169 A HA 0.357 4.675 4.320 -0.002 0.000 0.213 169 A C 2.053 179.667 177.584 0.051 0.000 1.255 169 A CA 1.533 53.611 52.037 0.068 0.000 0.862 169 A CB -0.330 18.702 19.000 0.054 0.000 0.852 169 A HN 0.691 nan 8.150 nan 0.000 0.484 170 R N -1.231 119.302 120.500 0.056 0.000 2.313 170 R HA 0.086 4.424 4.340 -0.002 0.000 0.199 170 R C 0.055 176.354 176.300 -0.002 0.000 0.958 170 R CA 0.874 56.989 56.100 0.025 0.000 1.047 170 R CB -0.225 30.090 30.300 0.025 0.000 0.955 170 R HN 0.427 nan 8.270 nan 0.000 0.481 171 C N 0.596 119.908 119.300 0.019 0.000 3.104 171 C HA 0.283 4.742 4.460 -0.002 0.000 0.206 171 C C 0.905 175.924 174.990 0.049 0.000 1.429 171 C CA -0.966 58.053 59.018 0.001 0.000 1.105 171 C CB -0.223 27.481 27.740 -0.060 0.000 1.904 171 C HN 0.485 nan 8.230 nan 0.000 0.626 172 K N 0.403 120.832 120.400 0.048 0.000 2.144 172 K HA -0.225 4.094 4.320 -0.002 0.000 0.209 172 K C 2.098 178.740 176.600 0.071 0.000 1.047 172 K CA 2.294 58.616 56.287 0.058 0.000 0.927 172 K CB -0.103 32.425 32.500 0.047 0.000 0.716 172 K HN 0.778 nan 8.250 nan 0.000 0.454 173 T N -0.238 114.365 114.554 0.083 0.000 3.025 173 T HA -0.090 4.259 4.350 -0.002 0.000 0.270 173 T C 1.295 176.064 174.700 0.115 0.000 1.126 173 T CA 0.861 63.025 62.100 0.108 0.000 1.105 173 T CB 0.000 68.938 68.868 0.116 0.000 0.884 173 T HN 0.166 nan 8.240 nan 0.000 0.522 174 L N 0.074 121.345 121.223 0.081 0.000 2.808 174 L HA 0.494 4.833 4.340 -0.002 0.000 0.246 174 L C 0.323 177.198 176.870 0.008 0.000 1.153 174 L CA -0.527 54.315 54.840 0.004 0.000 0.956 174 L CB 0.395 42.412 42.059 -0.071 0.000 1.270 174 L HN 0.249 nan 8.230 nan 0.000 0.528 175 L N 1.093 122.347 121.223 0.051 0.000 2.490 175 L HA -0.009 4.329 4.340 -0.002 0.000 0.274 175 L C 0.936 177.854 176.870 0.081 0.000 1.201 175 L CA 0.996 55.878 54.840 0.071 0.000 0.869 175 L CB 0.124 42.232 42.059 0.081 0.000 1.123 175 L HN 0.260 nan 8.230 nan 0.000 0.484 176 E N 0.763 121.025 120.200 0.103 0.000 4.028 176 E HA -0.225 4.124 4.350 -0.002 0.000 0.343 176 E C -0.400 176.316 176.600 0.194 0.000 0.700 176 E CA 0.829 57.323 56.400 0.157 0.000 1.288 176 E CB -1.109 28.678 29.700 0.145 0.000 1.677 176 E HN 0.652 nan 8.360 nan 0.000 0.424 177 K N 1.459 121.888 120.400 0.049 0.000 2.164 177 K HA 0.361 4.680 4.320 -0.002 0.000 0.258 177 K C -2.481 173.951 176.600 -0.281 0.000 0.951 177 K CA -1.940 54.288 56.287 -0.098 0.000 0.844 177 K CB 1.799 34.212 32.500 -0.145 0.000 1.099 177 K HN -0.155 nan 8.250 nan 0.000 0.435 178 P HA 0.045 nan 4.420 nan 0.000 0.267 178 P C -1.194 175.882 177.300 -0.373 0.000 1.205 178 P CA -0.077 62.674 63.100 -0.583 0.000 0.765 178 P CB 0.578 31.768 31.700 -0.850 0.000 0.828 179 K N 3.209 123.356 120.400 -0.421 0.000 2.389 179 K HA 0.392 4.711 4.320 -0.002 0.000 0.261 179 K C -0.683 175.687 176.600 -0.383 0.000 1.014 179 K CA -0.649 55.374 56.287 -0.441 0.000 0.920 179 K CB 0.652 32.663 32.500 -0.814 0.000 1.149 179 K HN 0.297 nan 8.250 nan 0.000 0.444 180 L N 4.322 125.289 121.223 -0.428 0.000 2.289 180 L HA 0.506 4.845 4.340 -0.002 0.000 0.285 180 L C -0.709 175.745 176.870 -0.693 0.000 1.049 180 L CA -0.345 54.240 54.840 -0.426 0.000 0.804 180 L CB 0.148 42.131 42.059 -0.126 0.000 1.195 180 L HN 0.446 nan 8.230 nan 0.000 0.428 181 F N 3.451 123.031 119.950 -0.615 0.000 2.499 181 F HA 0.506 5.032 4.527 -0.002 0.000 0.333 181 F C -0.471 175.045 175.800 -0.473 0.000 1.138 181 F CA -0.438 57.296 58.000 -0.443 0.000 0.945 181 F CB 1.232 39.936 39.000 -0.494 0.000 1.181 181 F HN 0.144 nan 8.300 nan 0.000 0.435 182 F N 4.665 124.588 119.950 -0.045 0.000 2.388 182 F HA 0.601 5.126 4.527 -0.002 0.000 0.358 182 F C -0.134 175.683 175.800 0.028 0.000 1.122 182 F CA -0.997 57.022 58.000 0.033 0.000 1.056 182 F CB 1.049 40.073 39.000 0.041 0.000 1.155 182 F HN 0.170 nan 8.300 nan 0.000 0.461 183 I N 2.940 123.573 120.570 0.104 0.000 2.436 183 I HA 0.332 4.501 4.170 -0.002 0.000 0.289 183 I C -0.635 175.521 176.117 0.064 0.000 1.010 183 I CA -0.826 60.515 61.300 0.068 0.000 1.098 183 I CB 2.031 40.016 38.000 -0.025 0.000 1.266 183 I HN 0.465 nan 8.210 nan 0.000 0.434 184 Q N 6.082 125.941 119.800 0.098 0.000 2.788 184 Q HA 0.555 4.894 4.340 -0.002 0.000 0.261 184 Q C -0.941 175.077 176.000 0.031 0.000 1.029 184 Q CA -0.425 55.413 55.803 0.059 0.000 0.848 184 Q CB 1.370 30.197 28.738 0.147 0.000 1.185 184 Q HN 0.746 nan 8.270 nan 0.000 0.482 185 A N 3.058 125.897 122.820 0.032 0.000 3.175 185 A HA 0.385 4.704 4.320 -0.002 0.000 0.289 185 A C 0.492 178.038 177.584 -0.063 0.000 1.429 185 A CA -0.442 51.608 52.037 0.023 0.000 1.155 185 A CB -1.184 17.870 19.000 0.090 0.000 1.169 185 A HN 0.960 nan 8.150 nan 0.000 0.574 186 C N 0.203 119.415 119.300 -0.146 0.000 2.812 186 C HA 0.459 4.917 4.460 -0.002 0.000 0.395 186 C C 1.054 175.790 174.990 -0.425 0.000 1.256 186 C CA -0.277 58.550 59.018 -0.318 0.000 1.962 186 C CB -0.751 26.761 27.740 -0.380 0.000 2.701 186 C HN 1.078 nan 8.230 nan 0.000 0.702 187 R N 0.722 120.686 120.500 -0.893 0.000 2.717 187 R HA -0.083 4.256 4.340 -0.002 0.000 0.298 187 R C 0.005 176.095 176.300 -0.350 0.000 0.971 187 R CA 0.738 56.267 56.100 -0.951 0.000 0.773 187 R CB -1.407 28.498 30.300 -0.658 0.000 2.073 187 R HN 1.475 nan 8.270 nan 0.000 0.494 188 G N 2.327 111.016 108.800 -0.185 0.000 2.322 188 G HA2 0.492 4.451 3.960 -0.002 0.000 0.309 188 G HA3 0.492 4.451 3.960 -0.002 0.000 0.309 188 G C -0.449 174.477 174.900 0.043 0.000 1.121 188 G CA -0.180 44.901 45.100 -0.032 0.000 0.886 188 G HN 0.288 nan 8.290 nan 0.000 0.447 189 T N 1.528 116.129 114.554 0.078 0.000 2.807 189 T HA 0.665 5.014 4.350 -0.002 0.000 0.279 189 T C -0.542 174.271 174.700 0.188 0.000 0.993 189 T CA -0.346 61.851 62.100 0.162 0.000 0.970 189 T CB 1.549 70.502 68.868 0.141 0.000 0.950 189 T HN 0.729 nan 8.240 nan 0.000 0.441 190 E N 2.796 123.155 120.200 0.266 0.000 4.843 190 E HA 0.026 4.375 4.350 -0.002 0.000 0.373 190 E C -1.449 175.319 176.600 0.280 0.000 1.085 190 E CA -0.314 56.223 56.400 0.229 0.000 0.812 190 E CB 0.028 29.835 29.700 0.180 0.000 1.114 190 E HN 0.334 nan 8.360 nan 0.000 0.620 191 L N 3.034 124.395 121.223 0.230 0.000 2.928 191 L HA 0.619 4.957 4.340 -0.002 0.000 0.162 191 L C 1.028 177.879 176.870 -0.032 0.000 1.540 191 L CA 0.338 55.275 54.840 0.162 0.000 1.836 191 L CB -0.071 42.067 42.059 0.132 0.000 2.626 191 L HN 0.726 nan 8.230 nan 0.000 0.549 192 D N -3.528 116.791 120.400 -0.135 0.000 3.604 192 D HA 0.232 4.870 4.640 -0.002 0.000 0.181 192 D C -0.070 176.168 176.300 -0.105 0.000 1.161 192 D CA 0.067 53.916 54.000 -0.253 0.000 1.302 192 D CB 0.986 41.498 40.800 -0.480 0.000 1.058 192 D HN 0.523 nan 8.370 nan 0.000 0.348 193 D N -1.915 118.425 120.400 -0.101 0.000 2.093 193 D HA 0.264 4.902 4.640 -0.002 0.000 0.067 193 D C -0.985 175.274 176.300 -0.067 0.000 1.444 193 D CA 0.844 54.804 54.000 -0.068 0.000 1.102 193 D CB 0.690 41.467 40.800 -0.037 0.000 2.831 193 D HN 0.583 nan 8.370 nan 0.000 0.196 194 G N 1.255 110.030 108.800 -0.041 0.000 2.249 194 G HA2 0.373 4.332 3.960 -0.002 0.000 0.252 194 G HA3 0.373 4.332 3.960 -0.002 0.000 0.252 194 G C -1.304 173.589 174.900 -0.012 0.000 1.697 194 G CA -0.015 45.069 45.100 -0.028 0.000 0.916 194 G HN 0.344 nan 8.290 nan 0.000 0.725 195 I N 0.583 121.153 120.570 0.000 0.000 4.216 195 I HA 0.859 5.027 4.170 -0.002 0.000 0.234 195 I C 0.872 176.992 176.117 0.005 0.000 1.279 195 I CA 0.101 61.405 61.300 0.007 0.000 1.321 195 I CB 1.188 39.199 38.000 0.018 0.000 1.449 195 I HN 1.257 nan 8.210 nan 0.000 0.506 213 I N 1.329 121.587 120.570 -0.519 0.000 2.797 213 I HA 0.562 4.731 4.170 -0.002 0.000 0.310 213 I C -2.772 173.099 176.117 -0.410 0.000 0.990 213 I CA -2.485 58.596 61.300 -0.366 0.000 1.228 213 I CB 1.475 39.259 38.000 -0.360 0.000 1.406 213 I HN -0.080 nan 8.210 nan 0.000 0.534 214 P HA 0.355 nan 4.420 nan 0.000 0.293 214 P C -1.575 175.539 177.300 -0.310 0.000 1.291 214 P CA -0.334 62.462 63.100 -0.507 0.000 0.867 214 P CB 1.515 32.400 31.700 -1.357 0.000 1.074 215 V N 1.402 121.190 119.914 -0.209 0.000 2.293 215 V HA 0.666 4.785 4.120 -0.002 0.000 0.275 215 V C -0.267 175.779 176.094 -0.081 0.000 1.021 215 V CA -0.289 61.953 62.300 -0.097 0.000 0.815 215 V CB 0.538 32.321 31.823 -0.068 0.000 1.025 215 V HN 0.432 nan 8.190 nan 0.000 0.448 216 E N 2.291 122.479 120.200 -0.019 0.000 2.935 216 E HA 0.487 4.836 4.350 -0.002 0.000 0.321 216 E C -0.356 176.424 176.600 0.301 0.000 1.070 216 E CA -0.269 56.204 56.400 0.122 0.000 0.882 216 E CB 2.053 31.829 29.700 0.126 0.000 1.224 216 E HN 0.868 nan 8.360 nan 0.000 0.445 217 A N 1.837 124.824 122.820 0.278 0.000 2.409 217 A HA 0.283 4.601 4.320 -0.002 0.000 0.246 217 A C 0.300 178.098 177.584 0.357 0.000 1.099 217 A CA 0.852 53.055 52.037 0.276 0.000 0.789 217 A CB 0.051 19.169 19.000 0.195 0.000 1.053 217 A HN 0.757 nan 8.150 nan 0.000 0.503 218 D N -1.931 118.639 120.400 0.283 0.000 2.837 218 D HA -0.163 4.476 4.640 -0.002 0.000 0.230 218 D C -0.827 175.493 176.300 0.035 0.000 1.152 218 D CA 1.459 55.574 54.000 0.191 0.000 0.736 218 D CB -1.427 39.455 40.800 0.136 0.000 1.084 218 D HN 0.358 nan 8.370 nan 0.000 0.429 219 F N -0.042 119.961 119.950 0.089 0.000 2.546 219 F HA 0.675 5.201 4.527 -0.002 0.000 0.320 219 F C 0.317 176.117 175.800 -0.002 0.000 1.076 219 F CA -0.886 57.133 58.000 0.032 0.000 0.928 219 F CB 1.953 41.024 39.000 0.118 0.000 1.189 219 F HN -0.098 nan 8.300 nan 0.000 0.465 220 L N 3.161 124.375 121.223 -0.015 0.000 2.493 220 L HA 0.643 4.982 4.340 -0.002 0.000 0.265 220 L C -1.989 174.700 176.870 -0.301 0.000 0.954 220 L CA -0.313 54.508 54.840 -0.031 0.000 0.844 220 L CB 1.360 43.382 42.059 -0.062 0.000 1.302 220 L HN 0.451 nan 8.230 nan 0.000 0.405 221 F N 3.410 123.346 119.950 -0.025 0.000 2.522 221 F HA 0.825 5.351 4.527 -0.002 0.000 0.324 221 F C 0.224 175.905 175.800 -0.198 0.000 1.077 221 F CA -0.637 57.257 58.000 -0.176 0.000 0.944 221 F CB 2.264 41.134 39.000 -0.217 0.000 1.175 221 F HN 0.476 nan 8.300 nan 0.000 0.468 222 A N 2.654 125.378 122.820 -0.161 0.000 2.410 222 A HA 0.669 4.988 4.320 -0.002 0.000 0.289 222 A C -1.913 175.619 177.584 -0.087 0.000 1.200 222 A CA -0.482 51.555 52.037 0.001 0.000 0.751 222 A CB -0.091 18.966 19.000 0.094 0.000 1.161 222 A HN 0.659 nan 8.150 nan 0.000 0.459 223 Y N 1.381 121.675 120.300 -0.011 0.000 2.320 223 Y HA 0.341 4.890 4.550 -0.002 0.000 0.334 223 Y C 1.735 177.381 175.900 -0.423 0.000 1.055 223 Y CA 0.448 58.470 58.100 -0.131 0.000 1.143 223 Y CB 2.107 40.526 38.460 -0.068 0.000 1.193 223 Y HN 0.688 nan 8.280 nan 0.000 0.477 224 S N 1.297 116.722 115.700 -0.458 0.000 2.371 224 S HA -0.114 4.355 4.470 -0.002 0.000 0.224 224 S C 1.441 175.910 174.600 -0.218 0.000 1.029 224 S CA 2.013 59.757 58.200 -0.760 0.000 0.978 224 S CB -0.036 62.893 63.200 -0.451 0.000 0.833 224 S HN 0.861 nan 8.310 nan 0.000 0.466 225 T N 0.390 114.910 114.554 -0.057 0.000 3.259 225 T HA 0.540 4.888 4.350 -0.002 0.000 0.190 225 T C -0.126 174.621 174.700 0.078 0.000 0.797 225 T CA 0.560 62.688 62.100 0.046 0.000 2.302 225 T CB -0.012 68.870 68.868 0.023 0.000 1.952 225 T HN 0.277 nan 8.240 nan 0.000 0.414 226 V N 0.648 120.568 119.914 0.009 0.000 2.731 226 V HA 0.196 4.315 4.120 -0.002 0.000 0.275 226 V C -2.921 173.041 176.094 -0.219 0.000 1.859 226 V CA -1.351 60.876 62.300 -0.122 0.000 0.858 226 V CB 1.526 33.299 31.823 -0.083 0.000 1.365 226 V HN 0.405 nan 8.190 nan 0.000 0.394 227 P HA 0.345 nan 4.420 nan 0.000 0.257 227 P C 0.443 177.587 177.300 -0.259 0.000 1.359 227 P CA 1.761 64.685 63.100 -0.293 0.000 1.239 227 P CB -0.217 31.297 31.700 -0.310 0.000 1.549 228 G N 0.654 109.364 108.800 -0.150 0.000 2.173 228 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.174 228 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.174 228 G C -0.338 174.640 174.900 0.130 0.000 1.025 228 G CA -0.677 44.388 45.100 -0.059 0.000 0.706 228 G HN 0.436 nan 8.290 nan 0.000 0.499 229 Y N -2.143 118.176 120.300 0.032 0.000 3.013 229 Y HA 0.701 5.250 4.550 -0.002 0.000 0.310 229 Y C -0.443 175.542 175.900 0.143 0.000 1.450 229 Y CA -1.687 56.470 58.100 0.095 0.000 1.091 229 Y CB 1.882 40.394 38.460 0.087 0.000 1.373 229 Y HN 0.088 nan 8.280 nan 0.000 0.590 230 Y N 1.661 122.077 120.300 0.194 0.000 2.359 230 Y HA 0.238 4.787 4.550 -0.002 0.000 0.336 230 Y C -0.711 175.230 175.900 0.068 0.000 1.098 230 Y CA -1.329 56.815 58.100 0.073 0.000 1.272 230 Y CB 0.756 39.256 38.460 0.066 0.000 1.112 230 Y HN 0.400 nan 8.280 nan 0.000 0.481 231 S N 3.026 118.808 115.700 0.136 0.000 2.565 231 S HA 0.456 4.925 4.470 -0.002 0.000 0.276 231 S C -0.474 174.184 174.600 0.096 0.000 1.326 231 S CA -0.354 57.943 58.200 0.162 0.000 1.045 231 S CB 0.941 64.181 63.200 0.067 0.000 0.918 231 S HN 0.618 nan 8.310 nan 0.000 0.505 232 W N 2.048 123.332 121.300 -0.027 0.000 2.703 232 W HA 0.727 5.386 4.660 -0.002 0.000 0.359 232 W C 0.841 177.027 176.519 -0.555 0.000 1.168 232 W CA -0.671 56.541 57.345 -0.222 0.000 1.177 232 W CB 1.643 30.901 29.460 -0.336 0.000 1.434 232 W HN 1.036 nan 8.180 nan 0.000 0.618 233 R N -0.714 119.660 120.500 -0.210 0.000 3.985 233 R HA 0.739 5.077 4.340 -0.002 0.000 0.253 233 R C -1.494 174.708 176.300 -0.162 0.000 0.994 233 R CA -0.810 55.027 56.100 -0.438 0.000 0.806 233 R CB 0.955 31.113 30.300 -0.237 0.000 1.750 233 R HN 0.309 nan 8.270 nan 0.000 0.388 234 S N -0.470 115.172 115.700 -0.097 0.000 2.614 234 S HA 0.384 4.853 4.470 -0.002 0.000 0.275 234 S C -2.424 172.183 174.600 0.012 0.000 1.161 234 S CA -1.202 57.007 58.200 0.014 0.000 0.969 234 S CB 2.449 65.655 63.200 0.010 0.000 1.059 234 S HN 0.585 nan 8.310 nan 0.000 0.482 235 P HA 0.066 nan 4.420 nan 0.000 0.240 235 P C 0.892 178.202 177.300 0.017 0.000 1.186 235 P CA 0.935 64.044 63.100 0.014 0.000 0.755 235 P CB -0.404 31.313 31.700 0.028 0.000 0.870 236 G N -0.470 108.345 108.800 0.025 0.000 2.831 236 G HA2 0.019 3.978 3.960 -0.002 0.000 0.200 236 G HA3 0.019 3.978 3.960 -0.002 0.000 0.200 236 G C 1.668 176.589 174.900 0.035 0.000 1.130 236 G CA -0.080 45.038 45.100 0.029 0.000 0.678 236 G HN 0.096 nan 8.290 nan 0.000 0.795 237 R N 0.226 120.753 120.500 0.044 0.000 2.210 237 R HA 0.344 4.683 4.340 -0.002 0.000 0.203 237 R C 1.142 177.478 176.300 0.060 0.000 1.010 237 R CA 1.022 57.160 56.100 0.064 0.000 1.008 237 R CB 0.053 30.410 30.300 0.093 0.000 0.923 237 R HN 0.521 nan 8.270 nan 0.000 0.469 238 G N -0.116 108.702 108.800 0.030 0.000 2.631 238 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.504 238 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.504 238 G C -0.743 174.162 174.900 0.009 0.000 1.306 238 G CA -0.250 44.863 45.100 0.021 0.000 0.897 238 G HN 0.214 nan 8.290 nan 0.000 0.520 239 S N -0.618 115.101 115.700 0.031 0.000 2.560 239 S HA 0.302 4.771 4.470 -0.002 0.000 0.284 239 S C 1.333 176.066 174.600 0.222 0.000 1.327 239 S CA 0.782 59.018 58.200 0.060 0.000 1.055 239 S CB 0.100 63.376 63.200 0.126 0.000 0.868 239 S HN 0.650 nan 8.310 nan 0.000 0.506 240 W N 4.221 125.583 121.300 0.102 0.000 2.418 240 W HA -0.009 4.649 4.660 -0.002 0.000 0.292 240 W C 1.874 178.590 176.519 0.329 0.000 1.213 240 W CA -0.106 57.325 57.345 0.144 0.000 1.283 240 W CB -1.415 28.098 29.460 0.090 0.000 1.119 240 W HN 0.921 nan 8.180 nan 0.000 0.542 241 F N 0.932 121.126 119.950 0.407 0.000 2.046 241 F HA -0.250 4.276 4.527 -0.002 0.000 0.297 241 F C 2.215 178.166 175.800 0.251 0.000 1.123 241 F CA 2.042 60.228 58.000 0.309 0.000 1.199 241 F CB -0.962 38.186 39.000 0.247 0.000 0.972 241 F HN -0.326 nan 8.300 nan 0.000 0.474 242 V N 0.755 120.767 119.914 0.163 0.000 2.287 242 V HA -0.361 3.757 4.120 -0.002 0.000 0.248 242 V C 2.398 178.511 176.094 0.031 0.000 1.053 242 V CA 2.372 64.671 62.300 -0.002 0.000 1.027 242 V CB -1.010 30.866 31.823 0.088 0.000 0.646 242 V HN 0.428 nan 8.190 nan 0.000 0.447 243 Q N -0.169 119.721 119.800 0.149 0.000 2.112 243 Q HA -0.252 4.087 4.340 -0.002 0.000 0.206 243 Q C 2.407 178.487 176.000 0.133 0.000 0.987 243 Q CA 2.021 57.924 55.803 0.167 0.000 0.858 243 Q CB -0.464 28.442 28.738 0.280 0.000 0.905 243 Q HN 0.699 nan 8.270 nan 0.000 0.420 244 A N 0.791 123.704 122.820 0.156 0.000 1.873 244 A HA -0.165 4.153 4.320 -0.002 0.000 0.215 244 A C 2.052 179.633 177.584 -0.006 0.000 1.186 244 A CA 1.172 53.267 52.037 0.097 0.000 0.616 244 A CB -0.680 18.411 19.000 0.152 0.000 0.823 244 A HN 0.340 nan 8.150 nan 0.000 0.442 245 L N 0.103 121.242 121.223 -0.140 0.000 1.989 245 L HA -0.200 4.139 4.340 -0.002 0.000 0.211 245 L C 2.488 179.309 176.870 -0.081 0.000 1.071 245 L CA 2.306 57.033 54.840 -0.189 0.000 0.749 245 L CB -1.103 40.697 42.059 -0.433 0.000 0.890 245 L HN 0.481 nan 8.230 nan 0.000 0.431 246 C N -1.406 117.863 119.300 -0.053 0.000 2.432 246 C HA -0.131 4.328 4.460 -0.002 0.000 0.277 246 C C 3.191 178.173 174.990 -0.013 0.000 1.249 246 C CA 1.161 60.166 59.018 -0.023 0.000 1.725 246 C CB -1.022 26.722 27.740 0.008 0.000 2.028 246 C HN 0.763 nan 8.230 nan 0.000 0.477 247 S N 0.642 116.350 115.700 0.014 0.000 2.359 247 S HA -0.135 4.333 4.470 -0.002 0.000 0.224 247 S C 1.648 176.262 174.600 0.024 0.000 1.035 247 S CA 1.771 59.984 58.200 0.022 0.000 1.018 247 S CB -0.387 62.838 63.200 0.043 0.000 0.876 247 S HN 0.586 nan 8.310 nan 0.000 0.448 248 I N 0.907 121.499 120.570 0.038 0.000 2.315 248 I HA -0.123 4.046 4.170 -0.002 0.000 0.248 248 I C 2.215 178.379 176.117 0.078 0.000 1.117 248 I CA 0.918 62.268 61.300 0.083 0.000 1.404 248 I CB -0.300 37.748 38.000 0.079 0.000 1.071 248 I HN 0.305 nan 8.210 nan 0.000 0.419 249 L N 0.191 121.419 121.223 0.008 0.000 2.109 249 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 249 L C 1.968 178.800 176.870 -0.063 0.000 1.086 249 L CA 0.886 55.699 54.840 -0.044 0.000 0.760 249 L CB -0.300 41.655 42.059 -0.173 0.000 0.910 249 L HN 0.119 nan 8.230 nan 0.000 0.437 250 E N 0.037 120.203 120.200 -0.057 0.000 2.461 250 E HA -0.176 4.172 4.350 -0.002 0.000 0.196 250 E C 1.142 177.701 176.600 -0.069 0.000 1.129 250 E CA 0.352 56.715 56.400 -0.062 0.000 0.902 250 E CB 0.074 29.750 29.700 -0.040 0.000 0.963 250 E HN 0.469 nan 8.360 nan 0.000 0.503 251 E N -2.133 118.018 120.200 -0.082 0.000 2.552 251 E HA 0.017 4.366 4.350 -0.002 0.000 0.189 251 E C 0.552 176.933 176.600 -0.365 0.000 0.970 251 E CA 0.014 56.294 56.400 -0.199 0.000 1.571 251 E CB 0.196 29.772 29.700 -0.206 0.000 2.223 251 E HN 0.220 nan 8.360 nan 0.000 1.018 252 H N -1.177 117.902 119.070 0.016 0.000 3.398 252 H HA 0.260 4.815 4.556 -0.002 0.000 0.260 252 H C 1.487 176.862 175.328 0.077 0.000 1.189 252 H CA 0.616 56.691 56.048 0.045 0.000 1.145 252 H CB 1.296 31.087 29.762 0.049 0.000 1.599 252 H HN 0.245 nan 8.280 nan 0.000 0.615 253 G N 1.382 110.262 108.800 0.132 0.000 2.517 253 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.222 253 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.222 253 G C 1.420 176.469 174.900 0.249 0.000 1.109 253 G CA 0.766 45.952 45.100 0.143 0.000 0.746 253 G HN 0.271 nan 8.290 nan 0.000 0.576 254 K N 0.218 120.720 120.400 0.170 0.000 2.373 254 K HA 0.129 4.448 4.320 -0.002 0.000 0.202 254 K C 0.564 177.273 176.600 0.181 0.000 1.025 254 K CA 0.542 56.936 56.287 0.178 0.000 1.115 254 K CB 0.632 33.184 32.500 0.086 0.000 0.858 254 K HN 0.454 nan 8.250 nan 0.000 0.525 255 D N -0.024 120.512 120.400 0.227 0.000 2.525 255 D HA 0.058 4.697 4.640 -0.002 0.000 0.231 255 D C 0.170 176.659 176.300 0.316 0.000 1.216 255 D CA -0.134 53.995 54.000 0.215 0.000 0.813 255 D CB 0.528 41.432 40.800 0.174 0.000 1.108 255 D HN 0.018 nan 8.370 nan 0.000 0.524 256 L N 1.001 122.434 121.223 0.349 0.000 2.370 256 L HA 0.335 4.674 4.340 -0.002 0.000 0.266 256 L C 0.245 177.121 176.870 0.010 0.000 1.002 256 L CA -0.969 54.025 54.840 0.256 0.000 0.818 256 L CB 2.800 44.916 42.059 0.094 0.000 1.325 256 L HN -0.131 nan 8.230 nan 0.000 0.418 257 E N 1.378 121.364 120.200 -0.357 0.000 2.398 257 E HA -0.033 4.316 4.350 -0.002 0.000 0.263 257 E C 0.786 177.172 176.600 -0.357 0.000 1.046 257 E CA -0.025 55.856 56.400 -0.863 0.000 0.908 257 E CB 1.194 30.502 29.700 -0.653 0.000 0.963 257 E HN 0.529 nan 8.360 nan 0.000 0.431 258 I N 4.480 124.841 120.570 -0.348 0.000 2.236 258 I HA -0.333 3.835 4.170 -0.002 0.000 0.249 258 I C 1.857 177.958 176.117 -0.027 0.000 1.102 258 I CA 1.594 62.817 61.300 -0.128 0.000 1.365 258 I CB -0.074 37.850 38.000 -0.128 0.000 1.051 258 I HN 0.555 nan 8.210 nan 0.000 0.420 259 M N -0.673 118.893 119.600 -0.055 0.000 2.394 259 M HA -0.143 4.335 4.480 -0.002 0.000 0.264 259 M C 2.123 178.428 176.300 0.008 0.000 1.073 259 M CA 1.392 56.691 55.300 -0.001 0.000 1.111 259 M CB -1.086 31.511 32.600 -0.005 0.000 1.401 259 M HN 0.421 nan 8.290 nan 0.000 0.448 260 Q N -0.371 119.416 119.800 -0.022 0.000 2.096 260 Q HA -0.065 4.273 4.340 -0.002 0.000 0.197 260 Q C 2.061 178.068 176.000 0.011 0.000 0.964 260 Q CA 0.848 56.644 55.803 -0.012 0.000 0.838 260 Q CB 0.154 28.872 28.738 -0.032 0.000 0.906 260 Q HN 0.363 nan 8.270 nan 0.000 0.444 261 I N 1.224 121.812 120.570 0.030 0.000 2.091 261 I HA -0.299 3.870 4.170 -0.002 0.000 0.239 261 I C 2.375 178.550 176.117 0.097 0.000 1.061 261 I CA 1.641 62.985 61.300 0.073 0.000 1.317 261 I CB -1.177 36.899 38.000 0.126 0.000 1.031 261 I HN 0.266 nan 8.210 nan 0.000 0.401 262 L N -0.048 121.249 121.223 0.124 0.000 2.046 262 L HA -0.201 4.137 4.340 -0.002 0.000 0.208 262 L C 2.577 179.534 176.870 0.147 0.000 1.077 262 L CA 1.513 56.454 54.840 0.168 0.000 0.747 262 L CB -1.060 41.109 42.059 0.183 0.000 0.896 262 L HN 0.258 nan 8.230 nan 0.000 0.432 263 T N -0.558 114.055 114.554 0.099 0.000 2.746 263 T HA -0.179 4.169 4.350 -0.002 0.000 0.267 263 T C 2.032 176.781 174.700 0.080 0.000 1.039 263 T CA 1.248 63.400 62.100 0.086 0.000 1.142 263 T CB -0.171 68.729 68.868 0.053 0.000 0.866 263 T HN 0.302 nan 8.240 nan 0.000 0.444 264 R N 0.380 120.916 120.500 0.060 0.000 2.081 264 R HA -0.030 4.309 4.340 -0.002 0.000 0.235 264 R C 2.513 178.856 176.300 0.072 0.000 1.131 264 R CA 0.956 57.083 56.100 0.044 0.000 0.960 264 R CB -0.738 29.573 30.300 0.017 0.000 0.856 264 R HN 0.249 nan 8.270 nan 0.000 0.436 265 V N 1.979 121.957 119.914 0.106 0.000 2.332 265 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 265 V C 1.773 177.988 176.094 0.200 0.000 1.055 265 V CA 1.782 64.168 62.300 0.143 0.000 1.038 265 V CB -0.586 31.332 31.823 0.159 0.000 0.651 265 V HN 0.334 nan 8.190 nan 0.000 0.450 266 N N 0.444 119.265 118.700 0.202 0.000 2.025 266 N HA -0.202 4.536 4.740 -0.002 0.000 0.194 266 N C 1.713 177.310 175.510 0.145 0.000 1.044 266 N CA 2.005 55.175 53.050 0.201 0.000 0.851 266 N CB -0.664 37.921 38.487 0.165 0.000 1.036 266 N HN 0.619 nan 8.380 nan 0.000 0.422 267 D N 0.428 120.885 120.400 0.095 0.000 2.092 267 D HA -0.167 4.472 4.640 -0.002 0.000 0.193 267 D C 1.996 178.310 176.300 0.024 0.000 0.994 267 D CA 1.184 55.215 54.000 0.053 0.000 0.828 267 D CB -0.089 40.728 40.800 0.028 0.000 0.963 267 D HN 0.013 nan 8.370 nan 0.000 0.450 268 R N -0.202 120.305 120.500 0.013 0.000 2.119 268 R HA -0.111 4.227 4.340 -0.002 0.000 0.246 268 R C 2.207 178.456 176.300 -0.084 0.000 1.146 268 R CA 1.447 57.508 56.100 -0.064 0.000 0.962 268 R CB -0.729 29.558 30.300 -0.022 0.000 0.863 268 R HN 0.209 nan 8.270 nan 0.000 0.442 269 V N -0.043 119.939 119.914 0.113 0.000 2.591 269 V HA -0.056 4.063 4.120 -0.002 0.000 0.249 269 V C 2.166 178.362 176.094 0.171 0.000 1.053 269 V CA 1.577 64.035 62.300 0.263 0.000 1.068 269 V CB -0.392 31.684 31.823 0.422 0.000 0.689 269 V HN 0.527 nan 8.190 nan 0.000 0.462 270 A N 1.254 124.142 122.820 0.114 0.000 1.843 270 A HA -0.038 4.281 4.320 -0.002 0.000 0.213 270 A C 1.720 179.312 177.584 0.013 0.000 1.202 270 A CA 0.920 53.010 52.037 0.088 0.000 0.607 270 A CB -0.377 18.676 19.000 0.088 0.000 0.847 270 A HN 0.639 nan 8.150 nan 0.000 0.445 271 R N -1.804 118.686 120.500 -0.017 0.000 2.896 271 R HA 0.143 4.482 4.340 -0.002 0.000 0.283 271 R C 1.113 177.350 176.300 -0.106 0.000 1.201 271 R CA 0.541 56.622 56.100 -0.032 0.000 1.178 271 R CB -0.278 30.011 30.300 -0.019 0.000 1.152 271 R HN 0.497 nan 8.270 nan 0.000 0.590 272 H N -0.188 118.755 119.070 -0.212 0.000 1.452 272 H HA -0.333 4.222 4.556 -0.002 0.000 0.090 272 H C -0.353 174.808 175.328 -0.279 0.000 1.175 272 H CA 2.366 58.247 56.048 -0.278 0.000 1.901 272 H CB -1.240 28.304 29.762 -0.363 0.000 2.257 272 H HN 0.474 nan 8.280 nan 0.000 0.961 273 F N 1.153 120.769 119.950 -0.558 0.000 2.585 273 F HA -0.099 4.427 4.527 -0.002 0.000 0.358 273 F C 1.185 176.653 175.800 -0.553 0.000 1.068 273 F CA 1.295 58.704 58.000 -0.985 0.000 1.301 273 F CB 0.085 37.911 39.000 -1.956 0.000 0.964 273 F HN 0.468 nan 8.300 nan 0.000 0.608 274 E N 2.781 122.915 120.200 -0.110 0.000 2.642 274 E HA 0.136 4.484 4.350 -0.002 0.000 0.284 274 E C -0.866 175.940 176.600 0.343 0.000 1.039 274 E CA -0.503 55.962 56.400 0.108 0.000 0.777 274 E CB 1.287 30.981 29.700 -0.011 0.000 1.473 274 E HN 0.548 nan 8.360 nan 0.000 0.388 275 S N 3.058 119.087 115.700 0.549 0.000 2.599 275 S HA -0.106 4.362 4.470 -0.002 0.000 0.303 275 S C -0.203 174.320 174.600 -0.128 0.000 1.267 275 S CA 0.836 59.180 58.200 0.239 0.000 1.055 275 S CB 0.590 63.901 63.200 0.185 0.000 0.790 275 S HN 0.695 nan 8.310 nan 0.000 0.500 276 Q N 1.783 121.328 119.800 -0.425 0.000 2.707 276 Q HA 0.645 4.984 4.340 -0.002 0.000 0.307 276 Q C -1.455 173.993 176.000 -0.921 0.000 0.934 276 Q CA -0.800 54.691 55.803 -0.520 0.000 0.753 276 Q CB 1.843 30.408 28.738 -0.288 0.000 1.478 276 Q HN 0.692 nan 8.270 nan 0.000 0.458 277 S N -1.063 114.303 115.700 -0.557 0.000 2.656 277 S HA 0.247 4.716 4.470 -0.002 0.000 0.273 277 S C -1.202 173.303 174.600 -0.158 0.000 1.168 277 S CA -0.386 57.470 58.200 -0.572 0.000 0.817 277 S CB 1.601 64.605 63.200 -0.328 0.000 1.146 277 S HN 0.782 nan 8.310 nan 0.000 0.475 278 D N 0.622 120.982 120.400 -0.066 0.000 2.349 278 D HA 0.148 4.787 4.640 -0.002 0.000 0.214 278 D C -0.570 175.744 176.300 0.023 0.000 1.063 278 D CA 0.206 54.202 54.000 -0.007 0.000 0.847 278 D CB 0.272 41.087 40.800 0.026 0.000 0.933 278 D HN 0.467 nan 8.370 nan 0.000 0.513 279 D N 0.392 120.843 120.400 0.084 0.000 2.256 279 D HA 0.155 4.793 4.640 -0.002 0.000 0.246 279 D C -1.719 174.541 176.300 -0.067 0.000 1.042 279 D CA -1.797 52.240 54.000 0.063 0.000 0.841 279 D CB 2.797 43.774 40.800 0.294 0.000 1.223 279 D HN -0.067 nan 8.370 nan 0.000 0.470 280 P HA -0.108 nan 4.420 nan 0.000 0.230 280 P C 0.786 177.878 177.300 -0.347 0.000 1.158 280 P CA 0.832 63.747 63.100 -0.307 0.000 0.769 280 P CB 0.365 31.830 31.700 -0.391 0.000 0.807 281 H N -1.700 117.177 119.070 -0.321 0.000 2.525 281 H HA 0.153 4.707 4.556 -0.003 0.000 0.275 281 H C 0.802 175.740 175.328 -0.651 0.000 0.984 281 H CA 0.797 56.504 56.048 -0.568 0.000 1.264 281 H CB -0.099 29.123 29.762 -0.900 0.000 1.432 281 H HN 0.238 nan 8.280 nan 0.000 0.549 282 F N -0.816 119.174 119.950 0.067 0.000 2.729 282 F HA 0.134 4.660 4.527 -0.001 0.000 0.315 282 F C 0.751 176.487 175.800 -0.107 0.000 1.102 282 F CA -0.861 57.127 58.000 -0.020 0.000 1.204 282 F CB -0.398 38.612 39.000 0.016 0.000 1.052 282 F HN 0.011 nan 8.300 nan 0.000 0.551 283 H N 2.848 121.881 119.070 -0.062 0.000 2.929 283 H HA 0.134 4.689 4.556 -0.002 0.000 0.317 283 H C 0.225 175.485 175.328 -0.112 0.000 1.031 283 H CA 0.222 56.194 56.048 -0.127 0.000 1.466 283 H CB 0.278 29.966 29.762 -0.122 0.000 1.482 283 H HN 0.064 nan 8.280 nan 0.000 0.561 284 E N 3.855 123.652 120.200 -0.671 0.000 4.395 284 E HA -0.203 4.146 4.350 -0.002 0.000 0.190 284 E C -0.913 175.549 176.600 -0.229 0.000 1.926 284 E CA 0.647 56.752 56.400 -0.491 0.000 1.001 284 E CB -0.591 28.748 29.700 -0.600 0.000 1.026 284 E HN 0.603 nan 8.360 nan 0.000 0.337 285 K N 2.332 122.644 120.400 -0.147 0.000 2.723 285 K HA 0.212 4.531 4.320 -0.002 0.000 0.229 285 K C -0.186 176.407 176.600 -0.012 0.000 1.022 285 K CA -0.916 55.329 56.287 -0.070 0.000 1.045 285 K CB 1.198 33.688 32.500 -0.017 0.000 1.227 285 K HN -0.010 nan 8.250 nan 0.000 0.516 286 K N 2.337 122.723 120.400 -0.022 0.000 2.436 286 K HA 0.093 4.412 4.320 -0.002 0.000 0.282 286 K C 0.455 177.065 176.600 0.017 0.000 1.044 286 K CA 0.164 56.476 56.287 0.043 0.000 1.028 286 K CB 0.460 32.978 32.500 0.030 0.000 0.919 286 K HN 0.354 nan 8.250 nan 0.000 0.474 287 Q N 1.516 121.408 119.800 0.154 0.000 2.359 287 Q HA 0.593 4.931 4.340 -0.002 0.000 0.275 287 Q C -0.605 175.547 176.000 0.255 0.000 1.082 287 Q CA -1.046 54.868 55.803 0.185 0.000 0.849 287 Q CB 2.190 31.080 28.738 0.253 0.000 1.377 287 Q HN 0.510 nan 8.270 nan 0.000 0.452 288 I N 0.703 121.440 120.570 0.278 0.000 2.692 288 I HA 0.415 4.583 4.170 -0.002 0.000 0.293 288 I C -2.751 173.496 176.117 0.216 0.000 1.200 288 I CA -1.974 59.474 61.300 0.247 0.000 1.036 288 I CB 2.400 40.529 38.000 0.214 0.000 1.258 288 I HN 0.346 nan 8.210 nan 0.000 0.421 289 P HA 0.248 nan 4.420 nan 0.000 0.273 289 P C -1.452 175.933 177.300 0.142 0.000 1.250 289 P CA -0.374 62.801 63.100 0.127 0.000 0.793 289 P CB 0.494 32.329 31.700 0.225 0.000 1.011 290 C N 1.453 120.835 119.300 0.137 0.000 2.535 290 C HA 0.582 5.041 4.460 -0.002 0.000 0.319 290 C C -1.045 174.080 174.990 0.225 0.000 1.171 290 C CA -0.367 58.743 59.018 0.153 0.000 1.394 290 C CB 0.245 28.036 27.740 0.085 0.000 1.990 290 C HN 0.285 nan 8.230 nan 0.000 0.466 291 V N 6.411 126.437 119.914 0.186 0.000 2.417 291 V HA 0.571 4.690 4.120 -0.002 0.000 0.291 291 V C -0.255 175.949 176.094 0.184 0.000 1.024 291 V CA -0.429 61.985 62.300 0.190 0.000 0.861 291 V CB 1.566 33.479 31.823 0.151 0.000 0.985 291 V HN 0.716 nan 8.190 nan 0.000 0.436 292 V N 3.802 123.862 119.914 0.243 0.000 2.378 292 V HA 0.577 4.696 4.120 -0.002 0.000 0.288 292 V C 0.045 176.295 176.094 0.260 0.000 1.016 292 V CA -0.177 62.262 62.300 0.233 0.000 0.840 292 V CB 1.745 33.722 31.823 0.258 0.000 0.994 292 V HN 0.885 nan 8.190 nan 0.000 0.431 293 S N 4.853 120.664 115.700 0.185 0.000 2.519 293 S HA 0.692 5.161 4.470 -0.002 0.000 0.309 293 S C -0.093 174.610 174.600 0.172 0.000 1.100 293 S CA -0.588 57.717 58.200 0.175 0.000 1.059 293 S CB 1.451 64.724 63.200 0.122 0.000 1.008 293 S HN 0.619 nan 8.310 nan 0.000 0.478 294 M N 4.598 124.325 119.600 0.211 0.000 2.412 294 M HA 0.433 4.911 4.480 -0.002 0.000 0.315 294 M C -0.345 176.079 176.300 0.207 0.000 1.092 294 M CA 0.049 55.472 55.300 0.205 0.000 0.974 294 M CB 0.286 33.041 32.600 0.260 0.000 1.437 294 M HN 0.540 nan 8.290 nan 0.000 0.524 295 L N 0.377 121.720 121.223 0.200 0.000 2.506 295 L HA 0.070 4.409 4.340 -0.002 0.000 0.281 295 L C 1.176 178.160 176.870 0.190 0.000 1.228 295 L CA 0.448 55.444 54.840 0.261 0.000 0.850 295 L CB 0.270 42.485 42.059 0.260 0.000 1.110 295 L HN 0.410 nan 8.230 nan 0.000 0.496 296 T N -2.671 111.982 114.554 0.165 0.000 3.040 296 T HA 0.271 4.620 4.350 -0.002 0.000 0.266 296 T C 0.357 174.949 174.700 -0.180 0.000 1.005 296 T CA -0.369 61.731 62.100 0.000 0.000 0.906 296 T CB 0.427 69.303 68.868 0.015 0.000 1.082 296 T HN 0.387 nan 8.240 nan 0.000 0.531 297 K N 0.987 121.165 120.400 -0.370 0.000 2.466 297 K HA 0.475 4.793 4.320 -0.002 0.000 0.277 297 K C -0.953 175.567 176.600 -0.133 0.000 1.039 297 K CA -0.631 55.403 56.287 -0.421 0.000 0.904 297 K CB 1.654 33.567 32.500 -0.978 0.000 1.506 297 K HN 0.189 nan 8.250 nan 0.000 0.441 298 E N 0.965 121.145 120.200 -0.034 0.000 2.301 298 E HA 0.267 4.615 4.350 -0.002 0.000 0.275 298 E C -0.677 175.962 176.600 0.065 0.000 1.030 298 E CA -0.758 55.646 56.400 0.007 0.000 0.852 298 E CB 1.035 30.765 29.700 0.050 0.000 1.060 298 E HN 0.151 nan 8.360 nan 0.000 0.401 299 L N 3.813 124.976 121.223 -0.100 0.000 2.319 299 L HA 0.348 4.687 4.340 -0.002 0.000 0.281 299 L C -1.786 174.783 176.870 -0.501 0.000 1.005 299 L CA -0.429 54.323 54.840 -0.146 0.000 0.828 299 L CB 0.412 42.363 42.059 -0.180 0.000 1.227 299 L HN 0.388 nan 8.230 nan 0.000 0.415 300 Y N 4.428 124.599 120.300 -0.215 0.000 2.446 300 Y HA 0.383 4.932 4.550 -0.002 0.000 0.345 300 Y C 0.237 175.960 175.900 -0.295 0.000 0.984 300 Y CA -0.355 57.603 58.100 -0.235 0.000 1.058 300 Y CB 1.623 40.045 38.460 -0.063 0.000 1.220 300 Y HN 0.541 nan 8.280 nan 0.000 0.455 301 F N -0.416 119.623 119.950 0.148 0.000 2.416 301 F HA -0.048 4.478 4.527 -0.002 0.000 0.296 301 F C 1.346 177.154 175.800 0.013 0.000 1.099 301 F CA 0.172 58.185 58.000 0.022 0.000 1.427 301 F CB -0.338 38.634 39.000 -0.047 0.000 1.079 301 F HN 0.327 nan 8.300 nan 0.000 0.536 302 S N 2.088 117.913 115.700 0.208 0.000 2.465 302 S HA 0.113 4.581 4.470 -0.002 0.000 0.307 302 S C 0.120 174.768 174.600 0.079 0.000 1.187 302 S CA -0.636 57.628 58.200 0.106 0.000 1.141 302 S CB -0.468 62.772 63.200 0.067 0.000 1.108 302 S HN 0.315 nan 8.310 nan 0.000 0.525 303 Q N 0.000 119.841 119.800 0.069 0.000 2.315 303 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 303 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 303 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481