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 2bgc_1_F DATA FIRST_RESID 2 DATA SEQUENCE NAQAEEFKKY LETNGIKPKQ FHKKELIFNQ WDPQEYCIFL YDGITKLTSI DATA SEQUENCE SENGTIMNLQ YYKGAFVIMS GFIDTETSVG YYNLEVISEQ ATAYVIKINE DATA SEQUENCE LKELLSKNLT HFFYVFQTLQ KQVSYSLAKF NDFSINGKLG SICSQLLILT DATA SEQUENCE YVYGKETPDG IKITLDNLTM QELGYSSGIA HSSAVSRIIS KLKQEKVIVY DATA SEQUENCE KNSCFYVQNL DYLKRYAPKL DEWFYLAXPA TWGKLN 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.577 175.510 0.112 0.000 1.280 2 N CA 0.000 53.123 53.050 0.122 0.000 0.885 2 N CB 0.000 38.541 38.487 0.090 0.000 1.341 3 A N 1.189 124.055 122.820 0.076 0.000 1.933 3 A HA -0.087 4.233 4.320 0.000 0.000 0.218 3 A C 1.819 179.412 177.584 0.016 0.000 1.175 3 A CA 1.846 53.916 52.037 0.056 0.000 0.628 3 A CB -0.658 18.366 19.000 0.039 0.000 0.814 3 A HN 0.584 nan 8.150 nan 0.000 0.444 4 Q N -0.661 119.116 119.800 -0.039 0.000 2.170 4 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 4 Q C 2.353 178.115 176.000 -0.397 0.000 0.976 4 Q CA 1.311 56.978 55.803 -0.225 0.000 0.858 4 Q CB -0.365 28.194 28.738 -0.298 0.000 0.907 4 Q HN 0.703 nan 8.270 nan 0.000 0.433 5 A N 1.081 123.807 122.820 -0.157 0.000 1.929 5 A HA -0.171 4.149 4.320 0.000 0.000 0.216 5 A C 1.895 179.649 177.584 0.284 0.000 1.176 5 A CA 1.070 53.207 52.037 0.166 0.000 0.628 5 A CB -0.149 19.129 19.000 0.464 0.000 0.816 5 A HN 0.179 nan 8.150 nan 0.000 0.444 6 E N 0.502 120.825 120.200 0.205 0.000 2.072 6 E HA -0.159 4.191 4.350 0.000 0.000 0.191 6 E C 1.857 178.487 176.600 0.050 0.000 0.985 6 E CA 1.153 57.640 56.400 0.145 0.000 0.801 6 E CB -0.401 29.381 29.700 0.136 0.000 0.750 6 E HN 0.675 nan 8.360 nan 0.000 0.452 7 E N 0.281 120.508 120.200 0.045 0.000 2.077 7 E HA -0.151 4.199 4.350 0.000 0.000 0.193 7 E C 1.995 178.599 176.600 0.007 0.000 0.989 7 E CA 0.520 56.963 56.400 0.071 0.000 0.800 7 E CB -0.370 29.419 29.700 0.147 0.000 0.746 7 E HN 0.180 nan 8.360 nan 0.000 0.452 8 F N 2.399 122.150 119.950 -0.330 0.000 2.134 8 F HA -0.132 4.396 4.527 0.000 0.000 0.299 8 F C 2.387 177.911 175.800 -0.461 0.000 1.097 8 F CA 1.327 58.964 58.000 -0.605 0.000 1.264 8 F CB -0.241 38.303 39.000 -0.760 0.000 1.001 8 F HN -0.137 nan 8.300 nan 0.000 0.479 9 K N 0.000 120.233 120.400 -0.280 0.000 2.074 9 K HA -0.261 4.059 4.320 0.000 0.000 0.209 9 K C 2.053 178.413 176.600 -0.400 0.000 1.048 9 K CA 1.779 57.800 56.287 -0.443 0.000 0.926 9 K CB -0.028 32.273 32.500 -0.330 0.000 0.713 9 K HN 0.027 nan 8.250 nan 0.000 0.444 10 K N -0.212 120.066 120.400 -0.203 0.000 2.062 10 K HA -0.128 4.192 4.320 0.000 0.000 0.205 10 K C 1.860 178.398 176.600 -0.103 0.000 1.051 10 K CA 1.187 57.408 56.287 -0.110 0.000 0.941 10 K CB -0.775 31.714 32.500 -0.020 0.000 0.719 10 K HN 0.227 nan 8.250 nan 0.000 0.440 11 Y N 1.343 121.484 120.300 -0.265 0.000 2.165 11 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 11 Y C 1.624 177.342 175.900 -0.304 0.000 1.155 11 Y CA 1.517 59.462 58.100 -0.259 0.000 1.164 11 Y CB -0.298 37.898 38.460 -0.441 0.000 0.978 11 Y HN -0.062 nan 8.280 nan 0.000 0.513 12 L N -0.365 120.558 121.223 -0.501 0.000 1.988 12 L HA -0.220 4.120 4.340 0.000 0.000 0.207 12 L C 2.442 179.136 176.870 -0.294 0.000 1.071 12 L CA 1.872 56.400 54.840 -0.520 0.000 0.744 12 L CB -0.781 40.860 42.059 -0.696 0.000 0.893 12 L HN 0.151 nan 8.230 nan 0.000 0.433 13 E N -0.280 119.793 120.200 -0.211 0.000 2.086 13 E HA -0.254 4.096 4.350 0.000 0.000 0.200 13 E C 2.023 178.565 176.600 -0.096 0.000 1.012 13 E CA 2.126 58.486 56.400 -0.066 0.000 0.812 13 E CB -0.146 29.538 29.700 -0.026 0.000 0.743 13 E HN 0.402 nan 8.360 nan 0.000 0.453 14 T N 0.809 115.284 114.554 -0.130 0.000 2.929 14 T HA -0.063 4.287 4.350 0.000 0.000 0.271 14 T C 0.948 175.549 174.700 -0.165 0.000 1.085 14 T CA 0.591 62.623 62.100 -0.114 0.000 1.125 14 T CB -0.089 68.734 68.868 -0.077 0.000 0.874 14 T HN 0.122 nan 8.240 nan 0.000 0.494 15 N N 1.156 119.698 118.700 -0.262 0.000 2.575 15 N HA 0.198 4.938 4.740 0.000 0.000 0.275 15 N C 0.762 176.179 175.510 -0.155 0.000 1.202 15 N CA 0.003 52.897 53.050 -0.260 0.000 0.945 15 N CB 0.357 38.581 38.487 -0.438 0.000 1.247 15 N HN 0.412 nan 8.380 nan 0.000 0.510 16 G N 1.483 110.222 108.800 -0.101 0.000 2.412 16 G HA2 -0.266 3.694 3.960 0.000 0.000 0.297 16 G HA3 -0.266 3.694 3.960 0.000 0.000 0.297 16 G C -0.094 174.783 174.900 -0.039 0.000 0.965 16 G CA 0.278 45.344 45.100 -0.057 0.000 1.134 16 G HN 0.452 nan 8.290 nan 0.000 0.511 17 I N -0.153 120.402 120.570 -0.026 0.000 2.468 17 I HA 0.299 4.469 4.170 0.000 0.000 0.284 17 I C 0.209 176.397 176.117 0.118 0.000 1.038 17 I CA -0.770 60.551 61.300 0.035 0.000 1.083 17 I CB 1.544 39.562 38.000 0.031 0.000 1.223 17 I HN 0.045 nan 8.210 nan 0.000 0.443 18 K N 6.973 127.400 120.400 0.046 0.000 2.098 18 K HA 0.532 4.852 4.320 0.000 0.000 0.261 18 K C -2.452 174.001 176.600 -0.244 0.000 0.987 18 K CA -1.595 54.679 56.287 -0.022 0.000 0.916 18 K CB 0.678 33.146 32.500 -0.054 0.000 1.039 18 K HN 0.209 nan 8.250 nan 0.000 0.455 19 P HA 0.151 nan 4.420 nan 0.000 0.274 19 P C -1.212 175.811 177.300 -0.462 0.000 1.246 19 P CA -0.450 62.068 63.100 -0.969 0.000 0.795 19 P CB 0.681 31.894 31.700 -0.811 0.000 1.006 20 K N 0.986 121.150 120.400 -0.394 0.000 2.482 20 K HA 0.341 4.661 4.320 0.000 0.000 0.251 20 K C -0.346 176.032 176.600 -0.371 0.000 0.936 20 K CA -0.813 55.261 56.287 -0.353 0.000 0.791 20 K CB 1.970 34.270 32.500 -0.333 0.000 1.213 20 K HN 0.363 nan 8.250 nan 0.000 0.428 21 Q N 2.011 121.536 119.800 -0.457 0.000 2.222 21 Q HA 0.503 4.843 4.340 0.000 0.000 0.252 21 Q C -0.797 174.856 176.000 -0.578 0.000 0.926 21 Q CA -0.208 55.411 55.803 -0.306 0.000 0.899 21 Q CB 1.112 29.756 28.738 -0.156 0.000 1.250 21 Q HN 0.429 nan 8.270 nan 0.000 0.441 22 F N 0.360 120.271 119.950 -0.065 0.000 2.588 22 F HA 0.303 4.830 4.527 0.000 0.000 0.310 22 F C 0.091 175.851 175.800 -0.067 0.000 1.082 22 F CA -1.019 56.901 58.000 -0.133 0.000 0.929 22 F CB 1.476 40.392 39.000 -0.139 0.000 1.254 22 F HN 0.558 nan 8.300 nan 0.000 0.455 23 H N -1.055 118.119 119.070 0.174 0.000 2.595 23 H HA 0.466 5.022 4.556 0.000 0.000 0.346 23 H C -0.603 174.784 175.328 0.097 0.000 1.181 23 H CA -1.660 54.450 56.048 0.104 0.000 1.242 23 H CB 0.760 30.558 29.762 0.060 0.000 1.652 23 H HN 0.511 nan 8.280 nan 0.000 0.548 24 K N 1.305 121.872 120.400 0.278 0.000 2.438 24 K HA -0.175 4.145 4.320 0.000 0.000 0.270 24 K C -0.286 176.443 176.600 0.214 0.000 1.095 24 K CA 1.023 57.422 56.287 0.186 0.000 1.174 24 K CB -0.101 32.480 32.500 0.135 0.000 0.830 24 K HN 0.865 nan 8.250 nan 0.000 0.487 25 K N 1.020 121.485 120.400 0.108 0.000 3.510 25 K HA -0.175 4.145 4.320 0.000 0.000 0.280 25 K C -0.498 176.126 176.600 0.041 0.000 1.307 25 K CA 0.963 57.297 56.287 0.078 0.000 0.955 25 K CB -0.872 31.692 32.500 0.106 0.000 1.363 25 K HN 0.718 nan 8.250 nan 0.000 0.492 26 E N 0.986 121.180 120.200 -0.010 0.000 2.390 26 E HA 0.235 4.585 4.350 0.000 0.000 0.261 26 E C -0.262 176.282 176.600 -0.093 0.000 1.076 26 E CA -0.018 56.349 56.400 -0.054 0.000 0.905 26 E CB 0.556 30.196 29.700 -0.099 0.000 0.984 26 E HN 0.102 nan 8.360 nan 0.000 0.427 27 L N 4.539 125.719 121.223 -0.072 0.000 2.295 27 L HA 0.247 4.587 4.340 0.000 0.000 0.281 27 L C 1.025 177.778 176.870 -0.195 0.000 1.018 27 L CA -0.325 54.427 54.840 -0.147 0.000 0.841 27 L CB 0.834 42.862 42.059 -0.053 0.000 1.218 27 L HN 0.669 nan 8.230 nan 0.000 0.424 28 I N 2.970 123.270 120.570 -0.450 0.000 2.208 28 I HA -0.226 3.944 4.170 0.000 0.000 0.245 28 I C 0.539 176.570 176.117 -0.142 0.000 1.097 28 I CA 1.779 62.796 61.300 -0.472 0.000 1.363 28 I CB -0.060 37.544 38.000 -0.660 0.000 1.051 28 I HN 0.457 nan 8.210 nan 0.000 0.413 29 F N 0.292 120.141 119.950 -0.168 0.000 2.626 29 F HA 0.566 5.093 4.527 0.000 0.000 0.311 29 F C -0.816 174.992 175.800 0.014 0.000 1.088 29 F CA -1.605 56.366 58.000 -0.048 0.000 0.949 29 F CB 0.709 39.712 39.000 0.004 0.000 1.322 29 F HN -0.058 nan 8.300 nan 0.000 0.461 30 N N -0.201 118.696 118.700 0.328 0.000 2.328 30 N HA 0.265 5.005 4.740 0.000 0.000 0.299 30 N C -0.123 175.488 175.510 0.170 0.000 1.179 30 N CA -0.732 52.439 53.050 0.202 0.000 0.793 30 N CB 1.679 40.342 38.487 0.294 0.000 1.366 30 N HN 0.837 nan 8.380 nan 0.000 0.493 31 Q N -0.318 119.363 119.800 -0.198 0.000 2.541 31 Q HA -0.021 4.319 4.340 0.000 0.000 0.215 31 Q C -0.365 175.334 176.000 -0.502 0.000 0.977 31 Q CA 0.696 56.276 55.803 -0.372 0.000 0.934 31 Q CB -0.092 28.235 28.738 -0.684 0.000 0.988 31 Q HN 0.721 nan 8.270 nan 0.000 0.521 32 W N 0.986 122.311 121.300 0.040 0.000 3.127 32 W HA 0.268 4.928 4.660 0.000 0.000 0.344 32 W C 0.088 176.614 176.519 0.013 0.000 1.151 32 W CA -0.792 56.536 57.345 -0.029 0.000 1.765 32 W CB 0.362 29.805 29.460 -0.028 0.000 1.085 32 W HN 0.122 nan 8.180 nan 0.000 0.596 33 D N 2.552 123.101 120.400 0.249 0.000 2.339 33 D HA 0.067 4.707 4.640 0.000 0.000 0.256 33 D C -1.078 175.304 176.300 0.137 0.000 1.214 33 D CA -1.501 52.630 54.000 0.218 0.000 0.877 33 D CB 1.837 42.816 40.800 0.299 0.000 1.111 33 D HN -0.076 nan 8.370 nan 0.000 0.478 34 P HA -0.041 nan 4.420 nan 0.000 0.241 34 P C 0.245 177.535 177.300 -0.016 0.000 1.191 34 P CA 0.221 63.349 63.100 0.046 0.000 0.771 34 P CB 0.408 32.129 31.700 0.037 0.000 0.929 35 Q N 1.383 121.147 119.800 -0.060 0.000 2.288 35 Q HA 0.195 4.535 4.340 0.000 0.000 0.254 35 Q C -0.676 175.052 176.000 -0.453 0.000 0.932 35 Q CA 0.113 55.759 55.803 -0.262 0.000 0.902 35 Q CB 0.551 29.106 28.738 -0.306 0.000 1.203 35 Q HN -0.040 nan 8.270 nan 0.000 0.415 36 E N 2.634 122.537 120.200 -0.495 0.000 2.214 36 E HA 0.473 4.823 4.350 0.000 0.000 0.274 36 E C -1.225 174.987 176.600 -0.646 0.000 0.977 36 E CA -0.249 55.868 56.400 -0.471 0.000 0.827 36 E CB 1.001 30.540 29.700 -0.267 0.000 1.130 36 E HN 0.511 nan 8.360 nan 0.000 0.394 37 Y N -0.519 119.651 120.300 -0.217 0.000 2.605 37 Y HA 0.470 5.020 4.550 0.000 0.000 0.343 37 Y C -0.579 175.240 175.900 -0.135 0.000 1.036 37 Y CA -1.332 56.683 58.100 -0.142 0.000 1.065 37 Y CB 1.467 39.862 38.460 -0.107 0.000 1.288 37 Y HN 0.504 nan 8.280 nan 0.000 0.481 38 C N 4.033 123.424 119.300 0.152 0.000 2.264 38 C HA 0.770 5.230 4.460 0.000 0.000 0.324 38 C C -0.380 174.724 174.990 0.190 0.000 1.267 38 C CA -0.773 58.320 59.018 0.126 0.000 1.618 38 C CB -1.944 25.863 27.740 0.112 0.000 2.278 38 C HN 0.646 nan 8.230 nan 0.000 0.499 39 I N 5.227 125.905 120.570 0.181 0.000 2.377 39 I HA 0.612 4.782 4.170 0.000 0.000 0.293 39 I C -1.071 175.233 176.117 0.311 0.000 0.987 39 I CA -0.233 61.196 61.300 0.215 0.000 1.185 39 I CB 1.041 39.133 38.000 0.154 0.000 1.341 39 I HN 0.599 nan 8.210 nan 0.000 0.455 40 F N 8.171 128.252 119.950 0.218 0.000 2.313 40 F HA 0.458 4.985 4.527 0.000 0.000 0.369 40 F C -0.780 175.215 175.800 0.326 0.000 1.109 40 F CA -1.151 57.021 58.000 0.287 0.000 1.132 40 F CB 0.724 39.906 39.000 0.303 0.000 1.291 40 F HN 0.533 nan 8.300 nan 0.000 0.496 41 L N 7.400 128.607 121.223 -0.027 0.000 2.485 41 L HA -0.013 4.327 4.340 0.000 0.000 0.279 41 L C 0.329 177.021 176.870 -0.296 0.000 1.124 41 L CA 0.085 54.876 54.840 -0.081 0.000 0.888 41 L CB 0.407 42.481 42.059 0.024 0.000 1.217 41 L HN 0.799 nan 8.230 nan 0.000 0.464 42 Y N 4.178 124.274 120.300 -0.340 0.000 2.201 42 Y HA 0.005 4.555 4.550 0.000 0.000 0.292 42 Y C 0.598 176.463 175.900 -0.057 0.000 1.119 42 Y CA 0.858 58.784 58.100 -0.290 0.000 1.127 42 Y CB 0.401 38.840 38.460 -0.035 0.000 1.019 42 Y HN 0.726 nan 8.280 nan 0.000 0.514 43 D N -0.812 119.522 120.400 -0.110 0.000 2.753 43 D HA 0.486 5.126 4.640 0.000 0.000 0.224 43 D C -0.553 175.749 176.300 0.003 0.000 1.213 43 D CA 0.371 54.285 54.000 -0.143 0.000 0.833 43 D CB 1.816 42.517 40.800 -0.165 0.000 1.607 43 D HN 0.589 nan 8.370 nan 0.000 0.463 44 G N 0.694 109.507 108.800 0.023 0.000 2.408 44 G HA2 0.186 4.146 3.960 0.000 0.000 0.682 44 G HA3 0.186 4.146 3.960 0.000 0.000 0.682 44 G C -1.611 173.346 174.900 0.095 0.000 1.303 44 G CA -0.493 44.645 45.100 0.062 0.000 0.966 44 G HN 0.579 nan 8.290 nan 0.000 0.560 45 I N 1.256 121.884 120.570 0.097 0.000 2.509 45 I HA 0.760 4.930 4.170 0.000 0.000 0.293 45 I C 0.723 176.899 176.117 0.099 0.000 1.020 45 I CA -0.077 61.303 61.300 0.133 0.000 1.088 45 I CB 1.047 39.101 38.000 0.090 0.000 1.267 45 I HN 1.207 nan 8.210 nan 0.000 0.430 46 T N 2.381 117.020 114.554 0.141 0.000 2.778 46 T HA 0.789 5.139 4.350 0.000 0.000 0.293 46 T C -0.912 173.832 174.700 0.074 0.000 1.144 46 T CA -0.866 61.274 62.100 0.066 0.000 1.010 46 T CB 3.087 71.954 68.868 -0.002 0.000 1.325 46 T HN 0.771 nan 8.240 nan 0.000 0.515 47 K N 0.098 120.472 120.400 -0.044 0.000 2.546 47 K HA 0.706 5.026 4.320 0.000 0.000 0.264 47 K C -2.047 174.484 176.600 -0.116 0.000 0.937 47 K CA -1.147 55.039 56.287 -0.169 0.000 0.833 47 K CB 2.074 34.336 32.500 -0.396 0.000 1.378 47 K HN 0.542 nan 8.250 nan 0.000 0.432 48 L N 2.429 123.603 121.223 -0.082 0.000 2.272 48 L HA 0.479 4.819 4.340 0.000 0.000 0.289 48 L C -0.817 176.005 176.870 -0.081 0.000 1.032 48 L CA 0.416 55.218 54.840 -0.063 0.000 0.810 48 L CB 1.609 43.684 42.059 0.027 0.000 1.205 48 L HN 0.925 nan 8.230 nan 0.000 0.422 49 T N 0.808 115.339 114.554 -0.037 0.000 2.908 49 T HA 0.721 5.071 4.350 0.000 0.000 0.290 49 T C -0.480 174.286 174.700 0.110 0.000 1.034 49 T CA -0.727 61.367 62.100 -0.009 0.000 1.010 49 T CB 1.690 70.514 68.868 -0.073 0.000 1.068 49 T HN 0.536 nan 8.240 nan 0.000 0.481 50 S N 1.062 116.817 115.700 0.093 0.000 2.526 50 S HA 0.721 5.191 4.470 0.000 0.000 0.293 50 S C -0.987 173.579 174.600 -0.058 0.000 1.092 50 S CA -0.929 57.285 58.200 0.024 0.000 0.980 50 S CB 0.401 63.650 63.200 0.082 0.000 1.048 50 S HN 0.694 nan 8.310 nan 0.000 0.483 51 I N 3.675 124.183 120.570 -0.105 0.000 2.389 51 I HA 0.317 4.487 4.170 0.000 0.000 0.288 51 I C 0.529 176.626 176.117 -0.034 0.000 0.999 51 I CA -0.469 60.797 61.300 -0.057 0.000 1.129 51 I CB 2.068 40.069 38.000 0.001 0.000 1.288 51 I HN 0.544 nan 8.210 nan 0.000 0.444 52 S N 4.039 119.730 115.700 -0.015 0.000 2.617 52 S HA 0.031 4.501 4.470 0.000 0.000 0.255 52 S C 1.267 175.883 174.600 0.026 0.000 1.318 52 S CA -0.544 57.656 58.200 0.000 0.000 0.978 52 S CB 0.806 64.009 63.200 0.005 0.000 0.961 52 S HN 0.647 nan 8.310 nan 0.000 0.582 53 E N 1.517 121.732 120.200 0.026 0.000 2.085 53 E HA -0.201 4.149 4.350 0.000 0.000 0.194 53 E C 1.570 178.191 176.600 0.036 0.000 0.994 53 E CA 1.635 58.057 56.400 0.036 0.000 0.801 53 E CB -0.452 29.264 29.700 0.027 0.000 0.743 53 E HN 0.723 nan 8.360 nan 0.000 0.453 54 N N -1.095 117.621 118.700 0.026 0.000 2.463 54 N HA 0.005 4.745 4.740 0.000 0.000 0.181 54 N C 1.186 176.709 175.510 0.021 0.000 1.078 54 N CA 1.159 54.222 53.050 0.021 0.000 0.902 54 N CB 0.172 38.669 38.487 0.016 0.000 0.970 54 N HN 0.161 nan 8.380 nan 0.000 0.451 55 G N -1.578 107.237 108.800 0.024 0.000 2.138 55 G HA2 -0.231 3.729 3.960 0.000 0.000 0.193 55 G HA3 -0.231 3.729 3.960 0.000 0.000 0.193 55 G C -0.230 174.662 174.900 -0.013 0.000 0.998 55 G CA 0.076 45.188 45.100 0.021 0.000 0.668 55 G HN 0.394 nan 8.290 nan 0.000 0.516 56 T N 1.908 116.451 114.554 -0.019 0.000 2.870 56 T HA 0.508 4.858 4.350 0.000 0.000 0.300 56 T C 1.032 175.672 174.700 -0.100 0.000 0.989 56 T CA 0.409 62.482 62.100 -0.045 0.000 1.139 56 T CB 0.892 69.754 68.868 -0.010 0.000 0.920 56 T HN 0.654 nan 8.240 nan 0.000 0.537 57 I N 1.520 121.949 120.570 -0.235 0.000 2.359 57 I HA 0.668 4.838 4.170 0.000 0.000 0.294 57 I C -0.318 175.637 176.117 -0.271 0.000 0.987 57 I CA -1.078 60.016 61.300 -0.343 0.000 1.225 57 I CB 1.212 38.844 38.000 -0.614 0.000 1.366 57 I HN 0.430 nan 8.210 nan 0.000 0.466 58 M N 5.940 125.464 119.600 -0.127 0.000 2.243 58 M HA 0.389 4.869 4.480 0.000 0.000 0.324 58 M C -1.157 175.128 176.300 -0.024 0.000 1.031 58 M CA -0.115 55.173 55.300 -0.019 0.000 0.949 58 M CB 1.262 33.880 32.600 0.029 0.000 1.615 58 M HN 0.520 nan 8.290 nan 0.000 0.430 59 N N 5.177 123.889 118.700 0.019 0.000 2.414 59 N HA 0.192 4.932 4.740 0.000 0.000 0.256 59 N C 0.194 175.676 175.510 -0.047 0.000 1.029 59 N CA -0.547 52.482 53.050 -0.035 0.000 0.948 59 N CB 1.003 39.483 38.487 -0.012 0.000 1.102 59 N HN 0.586 nan 8.380 nan 0.000 0.496 60 L N 1.369 122.537 121.223 -0.091 0.000 2.168 60 L HA 0.139 4.479 4.340 0.000 0.000 0.203 60 L C 0.711 177.490 176.870 -0.153 0.000 1.078 60 L CA 1.614 56.386 54.840 -0.114 0.000 0.780 60 L CB -0.613 41.349 42.059 -0.162 0.000 0.939 60 L HN 0.687 nan 8.230 nan 0.000 0.451 61 Q N -2.155 117.523 119.800 -0.202 0.000 2.594 61 Q HA 0.240 4.580 4.340 0.000 0.000 0.278 61 Q C -1.888 173.890 176.000 -0.371 0.000 0.961 61 Q CA -0.569 55.081 55.803 -0.255 0.000 0.844 61 Q CB 1.517 30.028 28.738 -0.378 0.000 1.475 61 Q HN 0.009 nan 8.270 nan 0.000 0.389 62 Y N 1.082 121.251 120.300 -0.217 0.000 2.299 62 Y HA 0.460 5.010 4.550 0.000 0.000 0.326 62 Y C -0.830 174.856 175.900 -0.357 0.000 1.164 62 Y CA 0.163 58.181 58.100 -0.138 0.000 1.234 62 Y CB 0.959 39.445 38.460 0.043 0.000 1.219 62 Y HN 0.426 nan 8.280 nan 0.000 0.497 63 Y N 1.824 122.185 120.300 0.102 0.000 2.373 63 Y HA 0.402 4.952 4.550 0.000 0.000 0.336 63 Y C -0.232 175.725 175.900 0.095 0.000 0.979 63 Y CA -1.203 56.901 58.100 0.007 0.000 1.080 63 Y CB 1.914 40.358 38.460 -0.026 0.000 1.190 63 Y HN 0.434 nan 8.280 nan 0.000 0.446 64 K N 1.916 122.449 120.400 0.222 0.000 2.281 64 K HA 0.794 5.115 4.320 0.000 0.000 0.242 64 K C 0.536 177.225 176.600 0.148 0.000 0.971 64 K CA 0.175 56.580 56.287 0.196 0.000 0.834 64 K CB 1.640 34.234 32.500 0.155 0.000 1.181 64 K HN 0.840 nan 8.250 nan 0.000 0.435 65 G N 1.033 109.892 108.800 0.098 0.000 2.525 65 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 65 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 65 G C -0.626 174.303 174.900 0.047 0.000 1.238 65 G CA -0.272 44.850 45.100 0.037 0.000 0.926 65 G HN 0.946 nan 8.290 nan 0.000 0.574 66 A N -0.510 122.368 122.820 0.096 0.000 2.309 66 A HA 0.819 5.139 4.320 0.000 0.000 0.290 66 A C -0.511 177.349 177.584 0.461 0.000 1.206 66 A CA 0.634 52.790 52.037 0.198 0.000 0.850 66 A CB 0.446 19.636 19.000 0.317 0.000 1.118 66 A HN 1.965 nan 8.150 nan 0.000 0.523 67 F N 1.290 121.389 119.950 0.248 0.000 2.877 67 F HA 0.534 5.061 4.527 0.000 0.000 0.319 67 F C -1.247 174.749 175.800 0.327 0.000 1.174 67 F CA -0.529 57.647 58.000 0.294 0.000 0.903 67 F CB 1.499 40.641 39.000 0.238 0.000 1.357 67 F HN 0.410 nan 8.300 nan 0.000 0.472 68 V N 3.322 123.191 119.914 -0.075 0.000 2.604 68 V HA 0.649 4.769 4.120 0.000 0.000 0.305 68 V C -1.033 175.083 176.094 0.037 0.000 1.043 68 V CA -0.579 61.746 62.300 0.042 0.000 0.888 68 V CB 1.751 33.512 31.823 -0.104 0.000 0.995 68 V HN 0.485 nan 8.190 nan 0.000 0.429 69 I N 4.580 125.174 120.570 0.039 0.000 2.582 69 I HA 0.659 4.829 4.170 0.000 0.000 0.292 69 I C -0.447 175.683 176.117 0.021 0.000 1.066 69 I CA -0.488 60.796 61.300 -0.028 0.000 1.053 69 I CB 2.041 39.934 38.000 -0.179 0.000 1.241 69 I HN 0.524 nan 8.210 nan 0.000 0.421 70 M N 3.634 123.219 119.600 -0.026 0.000 2.326 70 M HA 0.378 4.858 4.480 0.000 0.000 0.306 70 M C 0.258 176.437 176.300 -0.201 0.000 1.054 70 M CA 0.008 55.249 55.300 -0.098 0.000 0.922 70 M CB 2.155 34.704 32.600 -0.086 0.000 1.632 70 M HN 0.660 nan 8.290 nan 0.000 0.436 71 S N 0.775 116.279 115.700 -0.328 0.000 2.559 71 S HA 0.558 5.028 4.470 0.000 0.000 0.226 71 S C 0.426 174.811 174.600 -0.358 0.000 1.000 71 S CA -0.104 57.855 58.200 -0.401 0.000 0.948 71 S CB 0.199 62.967 63.200 -0.719 0.000 0.870 71 S HN 0.792 nan 8.310 nan 0.000 0.497 72 G N 0.489 109.091 108.800 -0.330 0.000 2.619 72 G HA2 0.624 4.584 3.960 0.000 0.000 0.296 72 G HA3 0.624 4.584 3.960 0.000 0.000 0.296 72 G C -1.235 173.466 174.900 -0.332 0.000 1.334 72 G CA -0.938 43.960 45.100 -0.337 0.000 0.934 72 G HN 0.164 nan 8.290 nan 0.000 0.476 73 F N 0.755 120.668 119.950 -0.062 0.000 2.456 73 F HA 0.278 4.805 4.527 0.000 0.000 0.358 73 F C 1.760 177.537 175.800 -0.039 0.000 1.095 73 F CA -0.575 57.400 58.000 -0.042 0.000 1.216 73 F CB 1.515 40.493 39.000 -0.036 0.000 1.125 73 F HN 0.367 nan 8.300 nan 0.000 0.549 74 I N 1.346 122.010 120.570 0.157 0.000 2.454 74 I HA -0.256 3.914 4.170 0.000 0.000 0.254 74 I C 1.724 177.875 176.117 0.057 0.000 1.156 74 I CA 1.556 62.897 61.300 0.068 0.000 1.433 74 I CB 0.003 38.030 38.000 0.046 0.000 1.082 74 I HN 0.715 nan 8.210 nan 0.000 0.432 75 D N -0.459 119.991 120.400 0.083 0.000 2.320 75 D HA -0.127 4.513 4.640 0.000 0.000 0.228 75 D C 2.087 178.404 176.300 0.029 0.000 0.978 75 D CA 1.936 55.958 54.000 0.037 0.000 0.905 75 D CB -0.127 40.683 40.800 0.016 0.000 1.051 75 D HN 0.321 nan 8.370 nan 0.000 0.471 76 T N -2.362 112.217 114.554 0.042 0.000 3.043 76 T HA 0.108 4.458 4.350 0.000 0.000 0.263 76 T C 0.565 175.304 174.700 0.064 0.000 1.094 76 T CA 0.780 62.901 62.100 0.036 0.000 1.127 76 T CB -0.237 68.638 68.868 0.011 0.000 0.905 76 T HN 0.362 nan 8.240 nan 0.000 0.490 77 E N 1.135 121.392 120.200 0.095 0.000 2.868 77 E HA -0.166 4.184 4.350 0.000 0.000 0.278 77 E C -0.154 176.472 176.600 0.044 0.000 1.009 77 E CA 0.686 57.113 56.400 0.045 0.000 0.856 77 E CB -2.388 27.316 29.700 0.006 0.000 1.428 77 E HN 0.866 nan 8.360 nan 0.000 0.423 78 T N -3.027 111.601 114.554 0.123 0.000 2.948 78 T HA 0.533 4.883 4.350 0.000 0.000 0.285 78 T C 0.308 175.033 174.700 0.041 0.000 1.019 78 T CA -0.362 61.799 62.100 0.101 0.000 1.013 78 T CB 1.972 70.923 68.868 0.139 0.000 1.117 78 T HN 0.110 nan 8.240 nan 0.000 0.533 79 S N 0.083 115.758 115.700 -0.043 0.000 2.562 79 S HA 0.106 4.576 4.470 0.000 0.000 0.281 79 S C 1.432 175.810 174.600 -0.371 0.000 1.333 79 S CA -0.326 57.733 58.200 -0.234 0.000 1.052 79 S CB 0.245 63.280 63.200 -0.275 0.000 0.884 79 S HN 1.176 nan 8.310 nan 0.000 0.506 80 V N 2.252 121.794 119.914 -0.620 0.000 3.380 80 V HA 0.538 4.658 4.120 0.000 0.000 0.268 80 V C 1.073 176.979 176.094 -0.313 0.000 1.168 80 V CA 0.792 62.676 62.300 -0.694 0.000 1.156 80 V CB -1.594 29.807 31.823 -0.703 0.000 0.785 80 V HN 1.443 nan 8.190 nan 0.000 0.487 81 G N -0.879 107.647 108.800 -0.456 0.000 2.375 81 G HA2 0.101 4.061 3.960 0.000 0.000 0.663 81 G HA3 0.101 4.061 3.960 0.000 0.000 0.663 81 G C -1.288 173.227 174.900 -0.640 0.000 1.391 81 G CA -0.593 44.167 45.100 -0.567 0.000 0.949 81 G HN 0.352 nan 8.290 nan 0.000 0.646 82 Y N 0.237 120.273 120.300 -0.439 0.000 2.335 82 Y HA 0.758 5.308 4.550 0.000 0.000 0.339 82 Y C 0.352 175.812 175.900 -0.734 0.000 0.987 82 Y CA -0.545 57.292 58.100 -0.438 0.000 1.140 82 Y CB 1.080 39.317 38.460 -0.372 0.000 1.173 82 Y HN 0.618 nan 8.280 nan 0.000 0.486 83 Y N 0.339 120.697 120.300 0.097 0.000 2.715 83 Y HA 0.458 5.008 4.550 0.000 0.000 0.331 83 Y C -0.495 175.434 175.900 0.047 0.000 1.197 83 Y CA -1.603 56.524 58.100 0.044 0.000 1.079 83 Y CB 1.717 40.224 38.460 0.078 0.000 1.298 83 Y HN 0.437 nan 8.280 nan 0.000 0.477 84 N N 1.093 119.819 118.700 0.044 0.000 2.269 84 N HA 0.439 5.179 4.740 0.000 0.000 0.304 84 N C -1.802 173.425 175.510 -0.472 0.000 1.072 84 N CA -0.627 52.280 53.050 -0.237 0.000 0.802 84 N CB 2.691 41.087 38.487 -0.152 0.000 1.348 84 N HN 0.476 nan 8.380 nan 0.000 0.484 85 L N 1.315 122.023 121.223 -0.859 0.000 2.294 85 L HA 0.332 4.672 4.340 0.000 0.000 0.283 85 L C -0.112 176.490 176.870 -0.447 0.000 1.015 85 L CA -0.346 54.073 54.840 -0.702 0.000 0.831 85 L CB 1.017 42.470 42.059 -1.011 0.000 1.217 85 L HN 0.552 nan 8.230 nan 0.000 0.420 86 E N 3.183 123.218 120.200 -0.275 0.000 2.183 86 E HA 0.403 4.753 4.350 0.000 0.000 0.271 86 E C -1.230 175.284 176.600 -0.142 0.000 0.919 86 E CA -0.745 55.544 56.400 -0.186 0.000 0.781 86 E CB 2.251 31.882 29.700 -0.116 0.000 1.140 86 E HN 0.320 nan 8.360 nan 0.000 0.402 87 V N 5.894 125.736 119.914 -0.121 0.000 2.546 87 V HA 0.091 4.211 4.120 0.000 0.000 0.284 87 V C 0.693 176.787 176.094 0.001 0.000 1.050 87 V CA -0.252 62.012 62.300 -0.061 0.000 0.981 87 V CB 1.269 33.067 31.823 -0.043 0.000 0.990 87 V HN 0.790 nan 8.190 nan 0.000 0.474 88 I N 2.347 122.931 120.570 0.023 0.000 4.312 88 I HA 0.104 4.274 4.170 0.000 0.000 0.324 88 I C 1.315 177.455 176.117 0.038 0.000 1.298 88 I CA 0.678 62.002 61.300 0.040 0.000 1.231 88 I CB 0.537 38.571 38.000 0.057 0.000 1.152 88 I HN 0.740 nan 8.210 nan 0.000 0.421 89 S N 0.032 115.757 115.700 0.041 0.000 2.632 89 S HA 0.209 4.679 4.470 0.000 0.000 0.267 89 S C 1.095 175.733 174.600 0.062 0.000 1.276 89 S CA -0.300 57.925 58.200 0.042 0.000 0.998 89 S CB 1.889 65.119 63.200 0.049 0.000 0.953 89 S HN 0.052 nan 8.310 nan 0.000 0.547 90 E N 0.237 120.472 120.200 0.058 0.000 2.110 90 E HA -0.050 4.300 4.350 0.000 0.000 0.193 90 E C 0.604 177.261 176.600 0.095 0.000 0.988 90 E CA 1.316 57.757 56.400 0.069 0.000 0.804 90 E CB 0.060 29.790 29.700 0.050 0.000 0.745 90 E HN 0.722 nan 8.360 nan 0.000 0.458 91 Q N -1.545 118.308 119.800 0.089 0.000 2.421 91 Q HA 0.666 5.006 4.340 0.000 0.000 0.280 91 Q C -1.849 174.213 176.000 0.104 0.000 1.085 91 Q CA -0.699 55.167 55.803 0.105 0.000 0.807 91 Q CB 2.031 30.820 28.738 0.086 0.000 1.405 91 Q HN 0.075 nan 8.270 nan 0.000 0.419 92 A N 1.036 123.937 122.820 0.134 0.000 2.604 92 A HA 0.716 5.036 4.320 0.000 0.000 0.295 92 A C -1.440 176.269 177.584 0.210 0.000 1.067 92 A CA -0.358 51.763 52.037 0.140 0.000 0.683 92 A CB 2.192 21.253 19.000 0.103 0.000 1.281 92 A HN 0.519 nan 8.150 nan 0.000 0.407 93 T N -0.161 114.507 114.554 0.189 0.000 2.921 93 T HA 0.785 5.135 4.350 0.000 0.000 0.297 93 T C -0.768 174.049 174.700 0.196 0.000 1.013 93 T CA 0.364 62.581 62.100 0.196 0.000 0.990 93 T CB 1.040 70.005 68.868 0.163 0.000 1.023 93 T HN 2.271 nan 8.240 nan 0.000 0.447 94 A N 3.718 126.651 122.820 0.188 0.000 2.549 94 A HA 0.734 5.054 4.320 0.000 0.000 0.297 94 A C -2.030 175.597 177.584 0.072 0.000 1.061 94 A CA -0.738 51.407 52.037 0.179 0.000 0.690 94 A CB 1.230 20.317 19.000 0.145 0.000 1.287 94 A HN 0.795 nan 8.150 nan 0.000 0.402 95 Y N 0.993 121.381 120.300 0.147 0.000 2.353 95 Y HA 0.455 5.005 4.550 0.000 0.000 0.340 95 Y C 0.131 176.116 175.900 0.141 0.000 0.972 95 Y CA -0.625 57.557 58.100 0.136 0.000 1.157 95 Y CB 1.710 40.260 38.460 0.149 0.000 1.157 95 Y HN 0.336 nan 8.280 nan 0.000 0.495 96 V N 6.545 126.572 119.914 0.189 0.000 2.334 96 V HA 0.289 4.409 4.120 0.000 0.000 0.267 96 V C 0.034 176.236 176.094 0.180 0.000 1.040 96 V CA -0.669 61.711 62.300 0.133 0.000 0.866 96 V CB 0.597 32.436 31.823 0.025 0.000 1.019 96 V HN 0.690 nan 8.190 nan 0.000 0.468 97 I N 4.169 124.869 120.570 0.217 0.000 2.441 97 I HA 0.554 4.724 4.170 0.000 0.000 0.295 97 I C 0.139 176.399 176.117 0.239 0.000 0.994 97 I CA -0.733 60.684 61.300 0.194 0.000 1.144 97 I CB 1.403 39.476 38.000 0.122 0.000 1.314 97 I HN 0.462 nan 8.210 nan 0.000 0.445 98 K N 6.495 126.992 120.400 0.163 0.000 2.350 98 K HA 0.155 4.475 4.320 0.000 0.000 0.279 98 K C 1.035 177.629 176.600 -0.010 0.000 1.027 98 K CA -0.437 55.874 56.287 0.041 0.000 0.969 98 K CB 1.136 33.633 32.500 -0.004 0.000 0.954 98 K HN 0.629 nan 8.250 nan 0.000 0.474 99 I N 3.411 123.930 120.570 -0.084 0.000 2.399 99 I HA -0.303 3.867 4.170 0.000 0.000 0.254 99 I C 1.168 177.260 176.117 -0.041 0.000 1.146 99 I CA 1.824 63.087 61.300 -0.062 0.000 1.412 99 I CB -0.736 37.200 38.000 -0.105 0.000 1.076 99 I HN 0.682 nan 8.210 nan 0.000 0.432 100 N N 0.132 118.804 118.700 -0.048 0.000 2.512 100 N HA -0.155 4.585 4.740 0.000 0.000 0.183 100 N C 1.314 176.812 175.510 -0.021 0.000 1.073 100 N CA 0.661 53.692 53.050 -0.032 0.000 0.911 100 N CB -0.186 38.280 38.487 -0.035 0.000 0.964 100 N HN 0.421 nan 8.380 nan 0.000 0.447 101 E N -0.173 120.019 120.200 -0.013 0.000 2.489 101 E HA 0.171 4.522 4.350 0.000 0.000 0.204 101 E C 1.377 177.973 176.600 -0.007 0.000 1.006 101 E CA -0.242 56.153 56.400 -0.008 0.000 0.936 101 E CB 0.257 29.957 29.700 -0.000 0.000 1.002 101 E HN 0.286 nan 8.360 nan 0.000 0.488 102 L N 1.255 122.473 121.223 -0.008 0.000 2.056 102 L HA -0.173 4.167 4.340 0.000 0.000 0.207 102 L C 2.434 179.266 176.870 -0.063 0.000 1.078 102 L CA 1.404 56.237 54.840 -0.011 0.000 0.749 102 L CB -0.095 41.959 42.059 -0.009 0.000 0.901 102 L HN 0.055 nan 8.230 nan 0.000 0.433 103 K N 0.241 120.594 120.400 -0.078 0.000 2.009 103 K HA -0.247 4.073 4.320 0.000 0.000 0.210 103 K C 1.890 178.420 176.600 -0.118 0.000 1.049 103 K CA 1.873 58.084 56.287 -0.127 0.000 0.929 103 K CB -0.072 32.382 32.500 -0.077 0.000 0.714 103 K HN 0.288 nan 8.250 nan 0.000 0.440 104 E N 0.351 120.518 120.200 -0.055 0.000 2.058 104 E HA -0.223 4.127 4.350 0.000 0.000 0.194 104 E C 2.114 178.719 176.600 0.007 0.000 0.997 104 E CA 1.567 57.954 56.400 -0.023 0.000 0.801 104 E CB -0.181 29.514 29.700 -0.008 0.000 0.746 104 E HN 0.318 nan 8.360 nan 0.000 0.450 105 L N 0.547 121.785 121.223 0.025 0.000 2.129 105 L HA -0.227 4.113 4.340 0.000 0.000 0.212 105 L C 2.343 179.325 176.870 0.187 0.000 1.087 105 L CA 0.967 55.887 54.840 0.133 0.000 0.757 105 L CB -0.248 41.895 42.059 0.141 0.000 0.896 105 L HN 0.185 nan 8.230 nan 0.000 0.434 106 L N -1.483 119.722 121.223 -0.030 0.000 2.307 106 L HA -0.029 4.311 4.340 0.000 0.000 0.211 106 L C 2.669 179.436 176.870 -0.171 0.000 1.099 106 L CA 0.848 55.572 54.840 -0.193 0.000 0.816 106 L CB -0.369 41.277 42.059 -0.689 0.000 0.952 106 L HN 0.282 nan 8.230 nan 0.000 0.455 107 S N -0.500 115.114 115.700 -0.143 0.000 2.461 107 S HA -0.082 4.388 4.470 0.000 0.000 0.228 107 S C 1.806 176.440 174.600 0.057 0.000 1.005 107 S CA 0.400 58.599 58.200 -0.001 0.000 0.942 107 S CB -0.170 63.024 63.200 -0.010 0.000 0.776 107 S HN 0.336 nan 8.310 nan 0.000 0.514 108 K N 1.295 121.739 120.400 0.072 0.000 2.365 108 K HA 0.140 4.460 4.320 0.000 0.000 0.199 108 K C 0.322 176.988 176.600 0.110 0.000 1.045 108 K CA 0.462 56.815 56.287 0.109 0.000 0.962 108 K CB -0.042 32.554 32.500 0.159 0.000 0.759 108 K HN 0.347 nan 8.250 nan 0.000 0.469 109 N N 0.453 119.197 118.700 0.074 0.000 2.629 109 N HA 0.076 4.816 4.740 0.000 0.000 0.277 109 N C 0.164 175.643 175.510 -0.051 0.000 1.188 109 N CA -0.108 52.919 53.050 -0.039 0.000 0.835 109 N CB 0.879 39.239 38.487 -0.213 0.000 1.420 109 N HN -0.101 nan 8.380 nan 0.000 0.542 110 L N 1.128 122.351 121.223 -0.000 0.000 2.275 110 L HA -0.076 4.264 4.340 0.000 0.000 0.215 110 L C 2.278 179.188 176.870 0.067 0.000 1.119 110 L CA 1.061 55.935 54.840 0.056 0.000 0.790 110 L CB -0.325 41.793 42.059 0.098 0.000 0.919 110 L HN 0.528 nan 8.230 nan 0.000 0.443 111 T N -0.800 113.680 114.554 -0.123 0.000 2.746 111 T HA -0.217 4.133 4.350 0.000 0.000 0.267 111 T C 1.712 176.277 174.700 -0.225 0.000 1.039 111 T CA 1.743 63.722 62.100 -0.203 0.000 1.142 111 T CB -0.191 68.443 68.868 -0.390 0.000 0.866 111 T HN 0.494 nan 8.240 nan 0.000 0.444 112 H N -1.024 117.997 119.070 -0.082 0.000 2.470 112 H HA 0.147 4.703 4.556 0.000 0.000 0.289 112 H C 1.848 177.150 175.328 -0.043 0.000 1.033 112 H CA 1.008 56.972 56.048 -0.140 0.000 1.331 112 H CB -0.161 29.470 29.762 -0.218 0.000 1.414 112 H HN 0.268 nan 8.280 nan 0.000 0.545 113 F N 0.861 120.745 119.950 -0.110 0.000 2.102 113 F HA -0.196 4.331 4.527 0.000 0.000 0.298 113 F C 1.484 177.152 175.800 -0.220 0.000 1.105 113 F CA 1.191 59.068 58.000 -0.204 0.000 1.239 113 F CB -0.739 38.062 39.000 -0.331 0.000 0.991 113 F HN 0.048 nan 8.300 nan 0.000 0.474 114 F N -1.293 118.730 119.950 0.121 0.000 2.234 114 F HA -0.165 4.362 4.527 0.000 0.000 0.299 114 F C 2.366 178.228 175.800 0.104 0.000 1.087 114 F CA 1.345 59.370 58.000 0.041 0.000 1.340 114 F CB -1.379 37.590 39.000 -0.051 0.000 1.031 114 F HN 0.064 nan 8.300 nan 0.000 0.500 115 Y N 0.359 120.713 120.300 0.090 0.000 2.145 115 Y HA -0.198 4.352 4.550 0.000 0.000 0.286 115 Y C 2.293 178.126 175.900 -0.112 0.000 1.145 115 Y CA 1.445 59.519 58.100 -0.044 0.000 1.148 115 Y CB -0.810 37.543 38.460 -0.179 0.000 0.981 115 Y HN -0.137 nan 8.280 nan 0.000 0.507 116 V N 0.082 119.786 119.914 -0.350 0.000 2.343 116 V HA -0.296 3.824 4.120 0.000 0.000 0.247 116 V C 2.236 178.220 176.094 -0.183 0.000 1.051 116 V CA 2.092 64.155 62.300 -0.395 0.000 1.036 116 V CB -1.101 30.598 31.823 -0.205 0.000 0.654 116 V HN 0.497 nan 8.190 nan 0.000 0.451 117 F N 0.856 120.744 119.950 -0.103 0.000 2.161 117 F HA -0.258 4.269 4.527 0.000 0.000 0.300 117 F C 2.610 178.374 175.800 -0.059 0.000 1.089 117 F CA 2.294 60.268 58.000 -0.043 0.000 1.282 117 F CB -0.243 38.743 39.000 -0.024 0.000 1.010 117 F HN 0.210 nan 8.300 nan 0.000 0.485 118 Q N -0.199 119.604 119.800 0.005 0.000 2.119 118 Q HA -0.197 4.143 4.340 0.000 0.000 0.201 118 Q C 2.081 177.970 176.000 -0.185 0.000 0.972 118 Q CA 2.259 58.026 55.803 -0.060 0.000 0.847 118 Q CB -0.427 28.330 28.738 0.033 0.000 0.903 118 Q HN 0.521 nan 8.270 nan 0.000 0.433 119 T N -0.716 113.611 114.554 -0.379 0.000 2.867 119 T HA -0.137 4.213 4.350 0.000 0.000 0.268 119 T C 1.810 176.359 174.700 -0.251 0.000 1.057 119 T CA 0.977 62.777 62.100 -0.501 0.000 1.136 119 T CB -0.257 67.966 68.868 -1.074 0.000 0.874 119 T HN 0.253 nan 8.240 nan 0.000 0.466 120 L N 1.022 122.080 121.223 -0.275 0.000 2.056 120 L HA 0.052 4.392 4.340 0.000 0.000 0.207 120 L C 2.840 179.604 176.870 -0.175 0.000 1.078 120 L CA 1.630 56.346 54.840 -0.206 0.000 0.749 120 L CB -0.790 41.095 42.059 -0.291 0.000 0.901 120 L HN 0.273 nan 8.230 nan 0.000 0.433 121 Q N -0.670 118.963 119.800 -0.279 0.000 2.096 121 Q HA -0.287 4.053 4.340 0.000 0.000 0.204 121 Q C 2.271 178.302 176.000 0.051 0.000 0.982 121 Q CA 1.860 57.571 55.803 -0.154 0.000 0.850 121 Q CB -0.133 28.508 28.738 -0.161 0.000 0.901 121 Q HN 0.357 nan 8.270 nan 0.000 0.422 122 K N 0.647 121.131 120.400 0.140 0.000 2.057 122 K HA -0.219 4.101 4.320 0.000 0.000 0.207 122 K C 1.994 178.826 176.600 0.387 0.000 1.049 122 K CA 1.439 57.942 56.287 0.359 0.000 0.931 122 K CB -0.128 32.653 32.500 0.470 0.000 0.714 122 K HN 0.038 nan 8.250 nan 0.000 0.440 123 Q N 0.197 120.184 119.800 0.311 0.000 2.046 123 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 123 Q C 1.822 177.892 176.000 0.116 0.000 0.975 123 Q CA 1.640 57.582 55.803 0.231 0.000 0.836 123 Q CB -0.320 28.583 28.738 0.276 0.000 0.896 123 Q HN 0.090 nan 8.270 nan 0.000 0.428 124 V N 0.705 120.662 119.914 0.072 0.000 2.231 124 V HA -0.339 3.781 4.120 0.000 0.000 0.248 124 V C 2.396 178.513 176.094 0.038 0.000 1.054 124 V CA 2.332 64.648 62.300 0.027 0.000 1.015 124 V CB -1.147 30.672 31.823 -0.006 0.000 0.638 124 V HN 0.666 nan 8.190 nan 0.000 0.444 125 S N -0.923 114.844 115.700 0.111 0.000 2.399 125 S HA -0.284 4.186 4.470 0.000 0.000 0.231 125 S C 1.940 176.529 174.600 -0.019 0.000 1.022 125 S CA 1.849 60.141 58.200 0.152 0.000 0.983 125 S CB -0.816 62.589 63.200 0.341 0.000 0.803 125 S HN 0.653 nan 8.310 nan 0.000 0.480 126 Y N 2.847 122.953 120.300 -0.322 0.000 2.200 126 Y HA -0.071 4.479 4.550 0.000 0.000 0.290 126 Y C 2.465 178.024 175.900 -0.568 0.000 1.137 126 Y CA 1.419 58.938 58.100 -0.969 0.000 1.163 126 Y CB -0.559 37.284 38.460 -1.028 0.000 0.988 126 Y HN 0.283 nan 8.280 nan 0.000 0.518 127 S N 0.398 115.937 115.700 -0.269 0.000 2.387 127 S HA -0.129 4.341 4.470 0.000 0.000 0.226 127 S C 1.985 176.456 174.600 -0.215 0.000 1.026 127 S CA 1.394 59.437 58.200 -0.261 0.000 0.972 127 S CB -0.473 62.647 63.200 -0.134 0.000 0.814 127 S HN 0.431 nan 8.310 nan 0.000 0.477 128 L N 1.283 122.421 121.223 -0.142 0.000 2.056 128 L HA -0.098 4.242 4.340 0.000 0.000 0.207 128 L C 2.821 179.662 176.870 -0.049 0.000 1.078 128 L CA 1.225 56.043 54.840 -0.037 0.000 0.749 128 L CB -0.705 41.351 42.059 -0.005 0.000 0.901 128 L HN 0.318 nan 8.230 nan 0.000 0.433 129 A N 0.043 122.755 122.820 -0.179 0.000 1.902 129 A HA -0.256 4.064 4.320 0.000 0.000 0.217 129 A C 2.409 179.875 177.584 -0.197 0.000 1.181 129 A CA 2.022 53.958 52.037 -0.169 0.000 0.623 129 A CB -0.442 18.425 19.000 -0.222 0.000 0.818 129 A HN 0.349 nan 8.150 nan 0.000 0.443 130 K N -1.749 118.419 120.400 -0.386 0.000 2.057 130 K HA -0.124 4.197 4.320 0.000 0.000 0.206 130 K C 1.798 178.288 176.600 -0.183 0.000 1.050 130 K CA 1.370 57.431 56.287 -0.377 0.000 0.935 130 K CB -0.316 31.745 32.500 -0.732 0.000 0.715 130 K HN 0.349 nan 8.250 nan 0.000 0.439 131 F N 2.911 122.695 119.950 -0.275 0.000 2.069 131 F HA -0.263 4.264 4.527 0.000 0.000 0.298 131 F C 2.195 177.977 175.800 -0.029 0.000 1.113 131 F CA 1.937 59.852 58.000 -0.143 0.000 1.214 131 F CB -0.709 38.213 39.000 -0.129 0.000 0.978 131 F HN 0.190 nan 8.300 nan 0.000 0.474 132 N N 0.420 119.070 118.700 -0.083 0.000 2.069 132 N HA -0.223 4.517 4.740 0.000 0.000 0.191 132 N C 1.435 176.891 175.510 -0.091 0.000 1.031 132 N CA 2.161 55.129 53.050 -0.138 0.000 0.852 132 N CB -0.478 37.992 38.487 -0.029 0.000 1.018 132 N HN 0.283 nan 8.380 nan 0.000 0.423 133 D N -0.239 120.168 120.400 0.013 0.000 2.144 133 D HA -0.083 4.557 4.640 0.000 0.000 0.200 133 D C 1.692 178.076 176.300 0.140 0.000 0.978 133 D CA 0.662 54.715 54.000 0.088 0.000 0.833 133 D CB -0.520 40.365 40.800 0.141 0.000 0.961 133 D HN 0.300 nan 8.370 nan 0.000 0.470 134 F N 1.073 120.957 119.950 -0.109 0.000 2.293 134 F HA -0.035 4.492 4.527 0.000 0.000 0.300 134 F C 2.534 178.255 175.800 -0.131 0.000 1.086 134 F CA 0.560 58.506 58.000 -0.089 0.000 1.375 134 F CB -0.383 38.582 39.000 -0.058 0.000 1.045 134 F HN -0.144 nan 8.300 nan 0.000 0.516 135 S N -0.392 115.264 115.700 -0.074 0.000 2.446 135 S HA 0.022 4.492 4.470 0.000 0.000 0.225 135 S C 2.107 176.649 174.600 -0.097 0.000 1.016 135 S CA 0.418 58.518 58.200 -0.168 0.000 0.943 135 S CB 0.017 62.964 63.200 -0.423 0.000 0.786 135 S HN 0.184 nan 8.310 nan 0.000 0.508 136 I N 1.729 122.256 120.570 -0.071 0.000 2.716 136 I HA 0.040 4.210 4.170 0.000 0.000 0.259 136 I C 0.385 176.498 176.117 -0.008 0.000 1.172 136 I CA 1.195 62.469 61.300 -0.043 0.000 1.478 136 I CB -0.561 37.418 38.000 -0.035 0.000 1.104 136 I HN 0.263 nan 8.210 nan 0.000 0.439 137 N N -0.119 118.588 118.700 0.012 0.000 2.377 137 N HA 0.315 5.055 4.740 0.000 0.000 0.259 137 N C 0.562 176.083 175.510 0.019 0.000 1.332 137 N CA 0.360 53.444 53.050 0.057 0.000 0.877 137 N CB 1.397 39.998 38.487 0.191 0.000 1.299 137 N HN 0.285 nan 8.380 nan 0.000 0.501 138 G N 1.577 110.369 108.800 -0.013 0.000 2.552 138 G HA2 -0.342 3.618 3.960 0.000 0.000 0.265 138 G HA3 -0.342 3.618 3.960 0.000 0.000 0.265 138 G C 0.523 175.379 174.900 -0.074 0.000 1.234 138 G CA -0.110 44.973 45.100 -0.029 0.000 0.944 138 G HN 0.139 nan 8.290 nan 0.000 0.568 139 K N -0.132 120.225 120.400 -0.072 0.000 2.418 139 K HA 0.273 4.593 4.320 0.000 0.000 0.195 139 K C 2.532 179.035 176.600 -0.161 0.000 1.035 139 K CA 0.605 56.830 56.287 -0.105 0.000 1.003 139 K CB -0.182 32.286 32.500 -0.053 0.000 0.793 139 K HN 0.434 nan 8.250 nan 0.000 0.494 140 L N 0.248 121.371 121.223 -0.167 0.000 1.988 140 L HA -0.112 4.228 4.340 0.000 0.000 0.207 140 L C 2.212 178.828 176.870 -0.422 0.000 1.071 140 L CA 1.628 56.295 54.840 -0.289 0.000 0.744 140 L CB -0.885 41.012 42.059 -0.270 0.000 0.893 140 L HN 0.251 nan 8.230 nan 0.000 0.433 141 G N -1.132 107.505 108.800 -0.271 0.000 2.503 141 G HA2 -0.316 3.644 3.960 0.000 0.000 0.221 141 G HA3 -0.316 3.644 3.960 0.000 0.000 0.221 141 G C 1.634 176.319 174.900 -0.359 0.000 1.131 141 G CA 1.211 46.216 45.100 -0.158 0.000 0.756 141 G HN 0.437 nan 8.290 nan 0.000 0.572 142 S N 0.145 115.547 115.700 -0.498 0.000 2.357 142 S HA 0.007 4.477 4.470 0.000 0.000 0.221 142 S C 2.295 176.486 174.600 -0.681 0.000 1.031 142 S CA 0.649 58.266 58.200 -0.972 0.000 0.982 142 S CB -0.113 62.689 63.200 -0.663 0.000 0.853 142 S HN 0.238 nan 8.310 nan 0.000 0.458 143 I N 1.544 121.898 120.570 -0.359 0.000 2.179 143 I HA -0.182 3.988 4.170 0.000 0.000 0.242 143 I C 2.460 178.475 176.117 -0.170 0.000 1.088 143 I CA 0.978 62.149 61.300 -0.214 0.000 1.357 143 I CB -1.606 36.298 38.000 -0.161 0.000 1.051 143 I HN 0.345 nan 8.210 nan 0.000 0.409 144 C N 0.460 119.646 119.300 -0.189 0.000 2.429 144 C HA -0.131 4.329 4.460 0.000 0.000 0.277 144 C C 3.188 178.180 174.990 0.003 0.000 1.262 144 C CA 1.193 60.168 59.018 -0.071 0.000 1.733 144 C CB -0.965 26.734 27.740 -0.068 0.000 2.010 144 C HN 0.520 nan 8.230 nan 0.000 0.483 145 S N 0.172 115.841 115.700 -0.052 0.000 2.356 145 S HA -0.231 4.239 4.470 0.000 0.000 0.223 145 S C 1.837 176.541 174.600 0.174 0.000 1.032 145 S CA 1.618 59.863 58.200 0.075 0.000 1.005 145 S CB -0.464 62.750 63.200 0.023 0.000 0.867 145 S HN 0.637 nan 8.310 nan 0.000 0.449 146 Q N 1.258 121.124 119.800 0.109 0.000 2.084 146 Q HA 0.051 4.391 4.340 0.000 0.000 0.202 146 Q C 1.942 177.994 176.000 0.085 0.000 0.978 146 Q CA 1.354 57.273 55.803 0.192 0.000 0.844 146 Q CB -0.539 28.309 28.738 0.183 0.000 0.898 146 Q HN 0.521 nan 8.270 nan 0.000 0.426 147 L N -0.169 121.058 121.223 0.007 0.000 2.191 147 L HA -0.147 4.193 4.340 0.000 0.000 0.212 147 L C 2.305 179.184 176.870 0.015 0.000 1.103 147 L CA 0.714 55.534 54.840 -0.033 0.000 0.769 147 L CB -0.407 41.618 42.059 -0.056 0.000 0.908 147 L HN 0.312 nan 8.230 nan 0.000 0.438 148 L N -0.241 121.035 121.223 0.088 0.000 2.072 148 L HA -0.167 4.173 4.340 0.000 0.000 0.205 148 L C 2.438 179.426 176.870 0.197 0.000 1.079 148 L CA 1.248 56.169 54.840 0.134 0.000 0.752 148 L CB -0.025 42.181 42.059 0.244 0.000 0.906 148 L HN 0.075 nan 8.230 nan 0.000 0.436 149 I N -0.658 120.081 120.570 0.283 0.000 2.208 149 I HA -0.322 3.848 4.170 0.000 0.000 0.245 149 I C 2.122 178.339 176.117 0.166 0.000 1.097 149 I CA 1.063 62.582 61.300 0.364 0.000 1.363 149 I CB -0.155 38.094 38.000 0.414 0.000 1.051 149 I HN 0.272 nan 8.210 nan 0.000 0.413 150 L N -0.215 121.064 121.223 0.092 0.000 2.131 150 L HA -0.106 4.234 4.340 0.000 0.000 0.206 150 L C 2.565 179.445 176.870 0.017 0.000 1.087 150 L CA 1.829 56.717 54.840 0.079 0.000 0.767 150 L CB -1.164 40.866 42.059 -0.048 0.000 0.917 150 L HN 0.187 nan 8.230 nan 0.000 0.441 151 T N -1.690 112.823 114.554 -0.070 0.000 2.720 151 T HA -0.231 4.119 4.350 0.000 0.000 0.268 151 T C 1.790 176.340 174.700 -0.251 0.000 1.037 151 T CA 1.604 63.602 62.100 -0.170 0.000 1.144 151 T CB -0.395 68.326 68.868 -0.245 0.000 0.864 151 T HN 0.138 nan 8.240 nan 0.000 0.444 152 Y N 0.785 120.923 120.300 -0.269 0.000 2.163 152 Y HA -0.046 4.504 4.550 0.000 0.000 0.288 152 Y C 2.593 178.267 175.900 -0.378 0.000 1.136 152 Y CA 0.386 58.225 58.100 -0.435 0.000 1.147 152 Y CB -0.647 37.226 38.460 -0.978 0.000 0.987 152 Y HN -0.004 nan 8.280 nan 0.000 0.509 153 V N -1.944 117.824 119.914 -0.243 0.000 2.346 153 V HA -0.244 3.876 4.120 0.000 0.000 0.244 153 V C 0.916 176.660 176.094 -0.584 0.000 1.037 153 V CA 1.751 63.773 62.300 -0.464 0.000 1.029 153 V CB -0.571 30.824 31.823 -0.714 0.000 0.663 153 V HN 0.368 nan 8.190 nan 0.000 0.454 154 Y N 0.066 120.321 120.300 -0.076 0.000 2.557 154 Y HA 0.547 5.097 4.550 0.000 0.000 0.247 154 Y C 1.416 177.252 175.900 -0.106 0.000 1.164 154 Y CA -0.448 57.599 58.100 -0.088 0.000 1.218 154 Y CB -0.235 38.153 38.460 -0.120 0.000 1.210 154 Y HN 0.184 nan 8.280 nan 0.000 0.529 155 G N 1.513 110.292 108.800 -0.035 0.000 2.406 155 G HA2 0.327 4.287 3.960 0.000 0.000 0.251 155 G HA3 0.327 4.287 3.960 0.000 0.000 0.251 155 G C -0.615 174.244 174.900 -0.068 0.000 1.271 155 G CA -0.421 44.630 45.100 -0.081 0.000 0.859 155 G HN 0.127 nan 8.290 nan 0.000 0.540 156 K N 1.893 122.250 120.400 -0.072 0.000 2.463 156 K HA 0.199 4.519 4.320 0.000 0.000 0.255 156 K C -0.225 176.350 176.600 -0.040 0.000 0.942 156 K CA -0.645 55.613 56.287 -0.048 0.000 0.814 156 K CB 1.276 33.754 32.500 -0.037 0.000 1.122 156 K HN 0.440 nan 8.250 nan 0.000 0.425 157 E N 2.381 122.563 120.200 -0.029 0.000 2.452 157 E HA 0.031 4.381 4.350 0.000 0.000 0.261 157 E C -0.447 176.166 176.600 0.020 0.000 0.987 157 E CA 0.661 57.054 56.400 -0.011 0.000 0.926 157 E CB 1.086 30.774 29.700 -0.020 0.000 0.934 157 E HN 0.731 nan 8.360 nan 0.000 0.452 158 T N -0.209 114.375 114.554 0.050 0.000 2.868 158 T HA 0.305 4.655 4.350 0.000 0.000 0.306 158 T C -2.368 172.357 174.700 0.042 0.000 1.224 158 T CA -1.626 60.515 62.100 0.068 0.000 1.012 158 T CB 1.564 70.526 68.868 0.156 0.000 1.221 158 T HN 0.002 nan 8.240 nan 0.000 0.499 159 P HA 0.058 nan 4.420 nan 0.000 0.228 159 P C 0.358 177.635 177.300 -0.038 0.000 1.151 159 P CA 0.805 63.898 63.100 -0.012 0.000 0.770 159 P CB 0.042 31.731 31.700 -0.018 0.000 0.786 160 D N -1.472 118.893 120.400 -0.059 0.000 2.340 160 D HA 0.320 4.960 4.640 0.000 0.000 0.217 160 D C 1.042 177.299 176.300 -0.072 0.000 1.081 160 D CA 0.516 54.414 54.000 -0.169 0.000 0.842 160 D CB 0.185 40.727 40.800 -0.430 0.000 0.934 160 D HN 0.075 nan 8.370 nan 0.000 0.511 161 G N -0.073 108.768 108.800 0.068 0.000 2.297 161 G HA2 -0.129 3.831 3.960 0.000 0.000 0.209 161 G HA3 -0.129 3.831 3.960 0.000 0.000 0.209 161 G C -0.959 174.042 174.900 0.168 0.000 1.267 161 G CA -0.731 44.450 45.100 0.136 0.000 1.127 161 G HN 0.085 nan 8.290 nan 0.000 0.498 162 I N 1.591 122.230 120.570 0.116 0.000 2.306 162 I HA 0.329 4.499 4.170 0.000 0.000 0.288 162 I C 0.628 176.669 176.117 -0.127 0.000 1.036 162 I CA -0.427 60.871 61.300 -0.003 0.000 1.221 162 I CB 1.494 39.451 38.000 -0.071 0.000 1.385 162 I HN 0.444 nan 8.210 nan 0.000 0.472 163 K N 7.555 127.797 120.400 -0.263 0.000 2.349 163 K HA 0.359 4.679 4.320 0.000 0.000 0.289 163 K C -0.356 176.053 176.600 -0.318 0.000 1.064 163 K CA -0.404 55.505 56.287 -0.630 0.000 0.947 163 K CB 0.566 32.736 32.500 -0.549 0.000 1.007 163 K HN 0.558 nan 8.250 nan 0.000 0.478 164 I N 4.788 125.187 120.570 -0.285 0.000 2.436 164 I HA -0.031 4.139 4.170 0.000 0.000 0.289 164 I C 1.006 177.041 176.117 -0.136 0.000 1.083 164 I CA -0.099 61.117 61.300 -0.139 0.000 1.372 164 I CB 0.891 38.830 38.000 -0.103 0.000 1.408 164 I HN 0.655 nan 8.210 nan 0.000 0.516 165 T N 4.588 119.098 114.554 -0.072 0.000 3.843 165 T HA 0.346 4.696 4.350 0.000 0.000 0.227 165 T C -0.225 174.418 174.700 -0.094 0.000 1.043 165 T CA -0.528 61.532 62.100 -0.067 0.000 1.012 165 T CB -0.587 68.273 68.868 -0.013 0.000 1.279 165 T HN 0.153 nan 8.240 nan 0.000 0.730 166 L N 2.147 123.291 121.223 -0.131 0.000 2.272 166 L HA 0.381 4.721 4.340 0.000 0.000 0.289 166 L C 1.371 178.197 176.870 -0.074 0.000 1.032 166 L CA -0.111 54.625 54.840 -0.173 0.000 0.810 166 L CB 1.223 43.137 42.059 -0.241 0.000 1.205 166 L HN 0.302 nan 8.230 nan 0.000 0.422 167 D N 2.077 122.441 120.400 -0.059 0.000 2.116 167 D HA -0.184 4.456 4.640 0.000 0.000 0.193 167 D C 0.241 176.552 176.300 0.018 0.000 0.998 167 D CA 1.579 55.571 54.000 -0.014 0.000 0.836 167 D CB 0.487 41.285 40.800 -0.003 0.000 0.951 167 D HN 0.452 nan 8.370 nan 0.000 0.449 168 N N -0.063 118.653 118.700 0.027 0.000 2.610 168 N HA 0.093 4.833 4.740 0.000 0.000 0.307 168 N C -0.891 174.673 175.510 0.089 0.000 1.813 168 N CA -0.339 52.749 53.050 0.064 0.000 0.901 168 N CB 0.566 39.090 38.487 0.061 0.000 1.354 168 N HN 0.032 nan 8.380 nan 0.000 0.491 169 L N 2.021 123.310 121.223 0.110 0.000 2.395 169 L HA 0.248 4.588 4.340 0.000 0.000 0.268 169 L C 0.635 177.653 176.870 0.247 0.000 1.223 169 L CA -0.124 54.792 54.840 0.127 0.000 1.093 169 L CB -0.992 41.098 42.059 0.051 0.000 1.349 169 L HN 0.233 nan 8.230 nan 0.000 0.427 170 T N 0.347 114.997 114.554 0.159 0.000 2.868 170 T HA 0.184 4.534 4.350 0.000 0.000 0.292 170 T C 1.457 176.220 174.700 0.105 0.000 1.028 170 T CA -0.633 61.555 62.100 0.146 0.000 1.059 170 T CB 0.815 69.726 68.868 0.071 0.000 0.991 170 T HN 0.532 nan 8.240 nan 0.000 0.531 171 M N 0.340 120.003 119.600 0.106 0.000 2.374 171 M HA -0.103 4.377 4.480 0.000 0.000 0.264 171 M C 2.511 178.757 176.300 -0.091 0.000 1.067 171 M CA 1.322 56.649 55.300 0.046 0.000 1.103 171 M CB -0.635 31.999 32.600 0.056 0.000 1.402 171 M HN 0.828 nan 8.290 nan 0.000 0.444 172 Q N 0.423 120.131 119.800 -0.154 0.000 2.167 172 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 172 Q C 1.845 177.442 176.000 -0.672 0.000 0.970 172 Q CA 1.120 56.676 55.803 -0.412 0.000 0.855 172 Q CB 0.274 28.814 28.738 -0.330 0.000 0.911 172 Q HN 0.326 nan 8.270 nan 0.000 0.438 173 E N 0.458 120.498 120.200 -0.266 0.000 2.047 173 E HA -0.154 4.197 4.350 0.000 0.000 0.191 173 E C 2.053 178.644 176.600 -0.015 0.000 0.987 173 E CA 0.835 57.199 56.400 -0.061 0.000 0.799 173 E CB -0.279 29.478 29.700 0.095 0.000 0.752 173 E HN 0.400 nan 8.360 nan 0.000 0.449 174 L N -0.007 121.191 121.223 -0.043 0.000 2.042 174 L HA -0.158 4.182 4.340 0.000 0.000 0.210 174 L C 2.434 179.299 176.870 -0.009 0.000 1.076 174 L CA 1.432 56.260 54.840 -0.020 0.000 0.749 174 L CB -0.783 41.229 42.059 -0.078 0.000 0.893 174 L HN 0.203 nan 8.230 nan 0.000 0.432 175 G N -1.185 107.560 108.800 -0.092 0.000 2.432 175 G HA2 -0.264 3.697 3.960 0.000 0.000 0.219 175 G HA3 -0.264 3.697 3.960 0.000 0.000 0.219 175 G C 1.270 176.215 174.900 0.075 0.000 1.135 175 G CA 0.385 45.453 45.100 -0.054 0.000 0.767 175 G HN 0.243 nan 8.290 nan 0.000 0.550 176 Y N 1.744 122.078 120.300 0.056 0.000 2.293 176 Y HA -0.001 4.549 4.550 0.000 0.000 0.291 176 Y C 3.105 179.045 175.900 0.067 0.000 1.137 176 Y CA 0.647 58.776 58.100 0.050 0.000 1.202 176 Y CB -0.501 37.978 38.460 0.031 0.000 0.990 176 Y HN 0.156 nan 8.280 nan 0.000 0.537 177 S N -0.824 115.022 115.700 0.244 0.000 2.446 177 S HA -0.088 4.382 4.470 0.000 0.000 0.225 177 S C 1.918 176.702 174.600 0.307 0.000 1.016 177 S CA 0.985 59.324 58.200 0.232 0.000 0.943 177 S CB -0.350 63.009 63.200 0.266 0.000 0.786 177 S HN 0.532 nan 8.310 nan 0.000 0.508 178 S N 0.578 116.422 115.700 0.240 0.000 2.556 178 S HA 0.395 4.865 4.470 0.000 0.000 0.216 178 S C 1.341 176.051 174.600 0.184 0.000 0.970 178 S CA 0.397 58.729 58.200 0.221 0.000 0.912 178 S CB -0.098 63.135 63.200 0.054 0.000 0.790 178 S HN 0.689 nan 8.310 nan 0.000 0.504 179 G N 1.419 110.327 108.800 0.181 0.000 2.221 179 G HA2 -0.239 3.721 3.960 0.000 0.000 0.265 179 G HA3 -0.239 3.721 3.960 0.000 0.000 0.265 179 G C -0.135 174.841 174.900 0.127 0.000 1.041 179 G CA 0.345 45.537 45.100 0.152 0.000 0.807 179 G HN 0.635 nan 8.290 nan 0.000 0.502 180 I N 0.478 121.119 120.570 0.118 0.000 2.304 180 I HA 0.468 4.638 4.170 0.000 0.000 0.291 180 I C 1.531 177.704 176.117 0.092 0.000 1.018 180 I CA -0.111 61.249 61.300 0.100 0.000 1.260 180 I CB 1.384 39.423 38.000 0.066 0.000 1.390 180 I HN 0.142 nan 8.210 nan 0.000 0.475 181 A N 5.960 128.824 122.820 0.073 0.000 1.930 181 A HA -0.006 4.314 4.320 0.000 0.000 0.215 181 A C 0.942 178.433 177.584 -0.155 0.000 1.176 181 A CA 0.913 52.919 52.037 -0.051 0.000 0.632 181 A CB -0.204 18.698 19.000 -0.163 0.000 0.819 181 A HN 0.660 nan 8.150 nan 0.000 0.445 182 H N -0.278 118.811 119.070 0.032 0.000 2.562 182 H HA 0.290 4.846 4.556 0.000 0.000 0.314 182 H C 0.409 175.736 175.328 -0.001 0.000 1.079 182 H CA -0.055 56.003 56.048 0.017 0.000 1.349 182 H CB 1.544 31.314 29.762 0.014 0.000 1.432 182 H HN 0.233 nan 8.280 nan 0.000 0.479 183 S N 2.107 117.852 115.700 0.075 0.000 2.453 183 S HA -0.140 4.330 4.470 0.000 0.000 0.231 183 S C 2.200 176.820 174.600 0.034 0.000 1.005 183 S CA 1.036 59.251 58.200 0.025 0.000 0.949 183 S CB 0.069 63.265 63.200 -0.006 0.000 0.774 183 S HN 0.748 nan 8.310 nan 0.000 0.510 184 S N 2.264 117.999 115.700 0.058 0.000 2.382 184 S HA -0.008 4.462 4.470 0.000 0.000 0.228 184 S C 2.039 176.653 174.600 0.023 0.000 1.027 184 S CA 0.851 59.071 58.200 0.034 0.000 0.991 184 S CB -0.563 62.658 63.200 0.035 0.000 0.823 184 S HN 0.493 nan 8.310 nan 0.000 0.469 185 A N 1.206 124.053 122.820 0.045 0.000 1.972 185 A HA 0.147 4.467 4.320 0.000 0.000 0.219 185 A C 1.811 179.401 177.584 0.010 0.000 1.169 185 A CA 1.288 53.338 52.037 0.022 0.000 0.635 185 A CB -0.724 18.305 19.000 0.048 0.000 0.810 185 A HN 0.484 nan 8.150 nan 0.000 0.446 186 V N 0.509 120.431 119.914 0.014 0.000 3.292 186 V HA 0.123 4.243 4.120 0.000 0.000 0.372 186 V C 0.835 176.930 176.094 0.002 0.000 1.249 186 V CA 1.059 63.359 62.300 -0.001 0.000 1.378 186 V CB -0.949 30.869 31.823 -0.009 0.000 1.245 186 V HN 0.549 nan 8.190 nan 0.000 0.467 187 S N 0.340 116.039 115.700 -0.002 0.000 3.640 187 S HA 0.026 4.496 4.470 0.000 0.000 0.246 187 S C 1.871 176.465 174.600 -0.009 0.000 1.133 187 S CA 0.079 58.278 58.200 -0.002 0.000 0.882 187 S CB -0.033 63.164 63.200 -0.005 0.000 1.015 187 S HN 0.624 nan 8.310 nan 0.000 0.469 188 R N 2.035 122.528 120.500 -0.012 0.000 2.117 188 R HA -0.041 4.299 4.340 0.000 0.000 0.243 188 R C 1.587 177.876 176.300 -0.018 0.000 1.143 188 R CA 1.683 57.773 56.100 -0.015 0.000 0.968 188 R CB -0.698 29.592 30.300 -0.016 0.000 0.863 188 R HN 0.289 nan 8.270 nan 0.000 0.444 189 I N 1.238 121.794 120.570 -0.023 0.000 2.286 189 I HA -0.122 4.048 4.170 0.000 0.000 0.245 189 I C 2.511 178.610 176.117 -0.030 0.000 1.104 189 I CA 0.892 62.170 61.300 -0.036 0.000 1.397 189 I CB -0.800 37.167 38.000 -0.056 0.000 1.072 189 I HN 0.200 nan 8.210 nan 0.000 0.417 190 I N 0.505 121.069 120.570 -0.011 0.000 2.315 190 I HA -0.235 3.935 4.170 0.000 0.000 0.248 190 I C 2.496 178.617 176.117 0.007 0.000 1.117 190 I CA 0.997 62.306 61.300 0.015 0.000 1.404 190 I CB -0.111 37.922 38.000 0.057 0.000 1.071 190 I HN 0.123 nan 8.210 nan 0.000 0.419 191 S N 0.405 116.102 115.700 -0.005 0.000 2.368 191 S HA -0.211 4.259 4.470 0.000 0.000 0.224 191 S C 1.965 176.552 174.600 -0.022 0.000 1.029 191 S CA 1.118 59.309 58.200 -0.014 0.000 0.988 191 S CB -0.247 62.942 63.200 -0.017 0.000 0.838 191 S HN 0.340 nan 8.310 nan 0.000 0.462 192 K N 0.986 121.371 120.400 -0.024 0.000 2.152 192 K HA -0.033 4.287 4.320 0.000 0.000 0.206 192 K C 1.713 178.281 176.600 -0.053 0.000 1.048 192 K CA 0.982 57.252 56.287 -0.028 0.000 0.933 192 K CB -0.193 32.297 32.500 -0.017 0.000 0.721 192 K HN 0.323 nan 8.250 nan 0.000 0.447 193 L N 0.129 121.313 121.223 -0.065 0.000 2.341 193 L HA -0.065 4.275 4.340 0.000 0.000 0.214 193 L C 2.125 178.934 176.870 -0.102 0.000 1.115 193 L CA 0.704 55.471 54.840 -0.122 0.000 0.820 193 L CB -0.090 41.911 42.059 -0.097 0.000 0.944 193 L HN 0.053 nan 8.230 nan 0.000 0.452 194 K N -0.055 120.315 120.400 -0.051 0.000 2.031 194 K HA -0.210 4.110 4.320 0.000 0.000 0.205 194 K C 2.042 178.613 176.600 -0.048 0.000 1.049 194 K CA 1.138 57.403 56.287 -0.037 0.000 0.939 194 K CB -0.109 32.382 32.500 -0.016 0.000 0.717 194 K HN 0.063 nan 8.250 nan 0.000 0.438 195 Q N 1.983 121.755 119.800 -0.046 0.000 2.118 195 Q HA -0.240 4.100 4.340 0.000 0.000 0.211 195 Q C 1.030 176.997 176.000 -0.056 0.000 0.998 195 Q CA 2.057 57.835 55.803 -0.042 0.000 0.872 195 Q CB -0.093 28.625 28.738 -0.033 0.000 0.925 195 Q HN 0.333 nan 8.270 nan 0.000 0.414 196 E N -0.508 119.636 120.200 -0.093 0.000 2.489 196 E HA 0.040 4.390 4.350 0.000 0.000 0.193 196 E C -0.435 176.089 176.600 -0.127 0.000 1.057 196 E CA 0.244 56.568 56.400 -0.126 0.000 0.866 196 E CB 0.233 29.794 29.700 -0.232 0.000 0.916 196 E HN 0.296 nan 8.360 nan 0.000 0.500 197 K N -0.859 119.484 120.400 -0.095 0.000 3.192 197 K HA -0.203 4.117 4.320 0.000 0.000 0.278 197 K C 0.698 177.253 176.600 -0.075 0.000 1.164 197 K CA 0.288 56.535 56.287 -0.067 0.000 0.816 197 K CB -2.090 30.381 32.500 -0.047 0.000 1.256 197 K HN 0.038 nan 8.250 nan 0.000 0.497 198 V N 0.300 120.140 119.914 -0.123 0.000 2.407 198 V HA -0.048 4.072 4.120 0.000 0.000 0.245 198 V C 1.283 177.367 176.094 -0.017 0.000 1.041 198 V CA 1.873 64.105 62.300 -0.114 0.000 1.040 198 V CB -0.369 31.307 31.823 -0.245 0.000 0.671 198 V HN 0.453 nan 8.190 nan 0.000 0.455 199 I N -2.999 117.576 120.570 0.007 0.000 3.002 199 I HA 0.782 4.952 4.170 0.000 0.000 0.310 199 I C -0.977 175.188 176.117 0.080 0.000 1.087 199 I CA -0.903 60.445 61.300 0.080 0.000 1.017 199 I CB 2.168 40.254 38.000 0.142 0.000 1.226 199 I HN -0.277 nan 8.210 nan 0.000 0.443 200 V N 2.194 122.183 119.914 0.125 0.000 3.078 200 V HA 0.381 4.501 4.120 0.000 0.000 0.311 200 V C -1.606 174.578 176.094 0.150 0.000 1.138 200 V CA -0.692 61.665 62.300 0.096 0.000 1.007 200 V CB 2.391 34.224 31.823 0.017 0.000 1.045 200 V HN 0.684 nan 8.190 nan 0.000 0.432 201 Y N 2.595 122.870 120.300 -0.042 0.000 2.334 201 Y HA 0.748 5.298 4.550 0.000 0.000 0.336 201 Y C -0.253 175.623 175.900 -0.040 0.000 0.960 201 Y CA -0.413 57.627 58.100 -0.100 0.000 1.164 201 Y CB 1.252 39.566 38.460 -0.244 0.000 1.155 201 Y HN 0.592 nan 8.280 nan 0.000 0.478 202 K N 3.938 124.243 120.400 -0.158 0.000 2.501 202 K HA 0.412 4.732 4.320 0.000 0.000 0.252 202 K C -0.486 176.093 176.600 -0.034 0.000 0.934 202 K CA -0.575 55.657 56.287 -0.091 0.000 0.797 202 K CB 0.993 33.292 32.500 -0.336 0.000 1.270 202 K HN 0.664 nan 8.250 nan 0.000 0.431 203 N N 1.322 119.999 118.700 -0.038 0.000 2.782 203 N HA -0.194 4.546 4.740 0.000 0.000 0.251 203 N C -1.013 174.452 175.510 -0.075 0.000 1.101 203 N CA 1.377 54.416 53.050 -0.018 0.000 0.764 203 N CB -1.509 37.006 38.487 0.047 0.000 1.122 203 N HN 0.631 nan 8.380 nan 0.000 0.561 204 S N -2.152 113.458 115.700 -0.150 0.000 3.672 204 S HA -0.214 4.256 4.470 0.000 0.000 0.319 204 S C -0.099 174.265 174.600 -0.394 0.000 1.151 204 S CA 0.967 59.085 58.200 -0.136 0.000 0.911 204 S CB -1.531 61.699 63.200 0.050 0.000 0.939 204 S HN 0.642 nan 8.310 nan 0.000 0.524 205 C N 0.169 118.983 119.300 -0.809 0.000 3.154 205 C HA 0.792 5.252 4.460 0.000 0.000 0.312 205 C C -0.434 174.088 174.990 -0.780 0.000 1.349 205 C CA -0.886 57.797 59.018 -0.558 0.000 1.518 205 C CB 1.118 28.628 27.740 -0.383 0.000 1.934 205 C HN 0.485 nan 8.230 nan 0.000 0.462 206 F N 1.155 120.896 119.950 -0.349 0.000 2.399 206 F HA 0.534 5.061 4.527 0.000 0.000 0.334 206 F C -0.283 175.373 175.800 -0.240 0.000 1.097 206 F CA -0.215 57.697 58.000 -0.147 0.000 1.076 206 F CB 0.537 39.509 39.000 -0.045 0.000 1.162 206 F HN 0.423 nan 8.300 nan 0.000 0.495 207 Y N 1.560 121.896 120.300 0.059 0.000 2.326 207 Y HA 0.505 5.055 4.550 0.000 0.000 0.331 207 Y C -0.457 175.461 175.900 0.031 0.000 0.962 207 Y CA -1.110 56.998 58.100 0.013 0.000 1.167 207 Y CB 1.621 40.060 38.460 -0.036 0.000 1.148 207 Y HN 0.218 nan 8.280 nan 0.000 0.463 208 V N 4.800 124.785 119.914 0.119 0.000 2.530 208 V HA 0.099 4.219 4.120 0.000 0.000 0.282 208 V C 0.375 176.507 176.094 0.063 0.000 1.048 208 V CA -0.143 62.199 62.300 0.070 0.000 0.997 208 V CB 1.425 33.252 31.823 0.007 0.000 0.987 208 V HN 0.825 nan 8.190 nan 0.000 0.477 209 Q N 2.510 122.338 119.800 0.046 0.000 2.423 209 Q HA 0.157 4.497 4.340 0.000 0.000 0.231 209 Q C 0.493 176.503 176.000 0.016 0.000 0.894 209 Q CA 0.245 56.064 55.803 0.026 0.000 0.938 209 Q CB 0.379 29.125 28.738 0.012 0.000 1.079 209 Q HN 0.689 nan 8.270 nan 0.000 0.552 210 N N 1.299 120.014 118.700 0.025 0.000 2.804 210 N HA 0.090 4.830 4.740 0.000 0.000 0.251 210 N C 0.313 175.875 175.510 0.086 0.000 1.250 210 N CA -0.074 53.008 53.050 0.053 0.000 0.820 210 N CB 0.902 39.424 38.487 0.058 0.000 1.156 210 N HN 0.011 nan 8.380 nan 0.000 0.512 211 L N 2.732 123.977 121.223 0.037 0.000 2.042 211 L HA -0.030 4.310 4.340 0.000 0.000 0.210 211 L C 1.043 177.957 176.870 0.073 0.000 1.076 211 L CA 2.030 56.877 54.840 0.012 0.000 0.749 211 L CB -0.342 41.669 42.059 -0.080 0.000 0.893 211 L HN 0.418 nan 8.230 nan 0.000 0.432 212 D N -2.228 118.221 120.400 0.082 0.000 2.218 212 D HA -0.247 4.393 4.640 0.000 0.000 0.204 212 D C 1.820 178.193 176.300 0.122 0.000 0.976 212 D CA 1.259 55.316 54.000 0.094 0.000 0.853 212 D CB -0.161 40.682 40.800 0.072 0.000 0.939 212 D HN 0.496 nan 8.370 nan 0.000 0.481 213 Y N 0.824 121.158 120.300 0.057 0.000 2.200 213 Y HA -0.104 4.446 4.550 0.000 0.000 0.290 213 Y C 1.773 177.765 175.900 0.154 0.000 1.137 213 Y CA 1.153 59.308 58.100 0.092 0.000 1.163 213 Y CB -0.018 38.498 38.460 0.093 0.000 0.988 213 Y HN -0.042 nan 8.280 nan 0.000 0.518 214 L N 0.006 121.413 121.223 0.306 0.000 2.131 214 L HA -0.238 4.102 4.340 0.000 0.000 0.210 214 L C 2.206 179.184 176.870 0.179 0.000 1.092 214 L CA 1.512 56.496 54.840 0.241 0.000 0.759 214 L CB -0.510 41.650 42.059 0.168 0.000 0.903 214 L HN 0.194 nan 8.230 nan 0.000 0.435 215 K N -0.396 120.090 120.400 0.143 0.000 2.148 215 K HA -0.162 4.158 4.320 0.000 0.000 0.204 215 K C 2.244 178.882 176.600 0.064 0.000 1.050 215 K CA 0.673 57.049 56.287 0.149 0.000 0.942 215 K CB -0.160 32.433 32.500 0.155 0.000 0.724 215 K HN 0.161 nan 8.250 nan 0.000 0.446 216 R N 0.324 120.798 120.500 -0.045 0.000 2.148 216 R HA -0.110 4.230 4.340 0.000 0.000 0.227 216 R C 1.138 177.265 176.300 -0.288 0.000 1.103 216 R CA 1.390 57.364 56.100 -0.210 0.000 0.983 216 R CB 0.018 30.084 30.300 -0.391 0.000 0.874 216 R HN 0.265 nan 8.270 nan 0.000 0.451 217 Y N -1.131 119.105 120.300 -0.107 0.000 2.500 217 Y HA 0.280 4.830 4.550 0.000 0.000 0.270 217 Y C 0.797 176.682 175.900 -0.024 0.000 1.134 217 Y CA 0.574 58.625 58.100 -0.082 0.000 1.293 217 Y CB 0.772 39.179 38.460 -0.087 0.000 1.063 217 Y HN 0.068 nan 8.280 nan 0.000 0.534 218 A N 0.074 122.982 122.820 0.148 0.000 3.365 218 A HA 0.342 4.662 4.320 0.000 0.000 0.258 218 A C -2.027 175.649 177.584 0.154 0.000 0.964 218 A CA -0.870 51.261 52.037 0.157 0.000 0.988 218 A CB 0.070 19.192 19.000 0.204 0.000 1.193 218 A HN -0.026 nan 8.150 nan 0.000 0.508 219 P HA -0.160 nan 4.420 nan 0.000 0.215 219 P C 1.113 178.471 177.300 0.097 0.000 1.157 219 P CA 1.217 64.368 63.100 0.085 0.000 0.859 219 P CB 0.253 31.969 31.700 0.027 0.000 0.786 220 K N -0.623 119.823 120.400 0.076 0.000 2.097 220 K HA -0.057 4.263 4.320 0.000 0.000 0.206 220 K C 2.154 178.824 176.600 0.116 0.000 1.049 220 K CA 0.747 57.078 56.287 0.073 0.000 0.933 220 K CB -1.075 31.447 32.500 0.035 0.000 0.717 220 K HN 0.160 nan 8.250 nan 0.000 0.442 221 L N 1.342 122.644 121.223 0.132 0.000 2.027 221 L HA -0.164 4.176 4.340 0.000 0.000 0.206 221 L C 2.138 179.247 176.870 0.398 0.000 1.074 221 L CA 1.765 56.721 54.840 0.193 0.000 0.745 221 L CB -1.293 40.904 42.059 0.230 0.000 0.898 221 L HN 0.223 nan 8.230 nan 0.000 0.433 222 D N -0.469 120.172 120.400 0.402 0.000 2.133 222 D HA -0.269 4.371 4.640 0.000 0.000 0.195 222 D C 2.181 178.665 176.300 0.307 0.000 0.997 222 D CA 1.402 55.676 54.000 0.456 0.000 0.840 222 D CB 0.116 41.166 40.800 0.417 0.000 0.947 222 D HN 0.406 nan 8.370 nan 0.000 0.452 223 E N -1.100 119.211 120.200 0.184 0.000 2.106 223 E HA -0.188 4.162 4.350 0.000 0.000 0.192 223 E C 1.899 178.552 176.600 0.088 0.000 0.984 223 E CA 0.826 57.261 56.400 0.059 0.000 0.806 223 E CB -0.353 29.365 29.700 0.030 0.000 0.750 223 E HN 0.594 nan 8.360 nan 0.000 0.458 224 W N 0.107 121.376 121.300 -0.052 0.000 2.409 224 W HA -0.100 4.560 4.660 0.000 0.000 0.299 224 W C 1.560 177.968 176.519 -0.185 0.000 1.203 224 W CA 1.084 58.348 57.345 -0.135 0.000 1.298 224 W CB -0.340 28.996 29.460 -0.207 0.000 1.127 224 W HN 0.017 nan 8.180 nan 0.000 0.528 225 F N -0.376 119.690 119.950 0.194 0.000 2.095 225 F HA -0.226 4.301 4.527 0.000 0.000 0.298 225 F C 2.379 177.990 175.800 -0.315 0.000 1.104 225 F CA 2.157 60.095 58.000 -0.104 0.000 1.232 225 F CB -1.717 37.192 39.000 -0.152 0.000 0.987 225 F HN -0.020 nan 8.300 nan 0.000 0.475 226 Y N 0.542 120.582 120.300 -0.435 0.000 2.114 226 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 226 Y C 2.074 177.662 175.900 -0.521 0.000 1.165 226 Y CA 1.840 59.418 58.100 -0.869 0.000 1.148 226 Y CB -0.481 37.267 38.460 -1.186 0.000 0.972 226 Y HN -0.000 nan 8.280 nan 0.000 0.504 227 L N -0.567 120.471 121.223 -0.308 0.000 2.209 227 L HA 0.099 4.439 4.340 0.000 0.000 0.207 227 L C 1.423 178.007 176.870 -0.478 0.000 1.094 227 L CA 0.273 54.915 54.840 -0.331 0.000 0.790 227 L CB -0.568 41.379 42.059 -0.187 0.000 0.932 227 L HN 0.243 nan 8.230 nan 0.000 0.447 231 A N 0.849 123.703 122.820 0.057 0.000 1.855 231 A HA 0.016 4.336 4.320 0.000 0.000 0.213 231 A C 2.142 179.788 177.584 0.104 0.000 1.195 231 A CA 2.575 54.658 52.037 0.076 0.000 0.610 231 A CB -1.362 17.666 19.000 0.046 0.000 0.837 231 A HN 0.257 nan 8.150 nan 0.000 0.444 232 T N -1.081 113.537 114.554 0.106 0.000 2.620 232 T HA -0.294 4.056 4.350 0.000 0.000 0.267 232 T C 1.498 176.309 174.700 0.185 0.000 1.044 232 T CA 1.969 64.141 62.100 0.120 0.000 1.161 232 T CB -0.494 68.453 68.868 0.132 0.000 0.862 232 T HN 0.716 nan 8.240 nan 0.000 0.438 233 W N 1.751 123.056 121.300 0.008 0.000 2.355 233 W HA -0.025 4.635 4.660 0.000 0.000 0.309 233 W C 2.551 179.159 176.519 0.149 0.000 1.206 233 W CA 1.225 58.585 57.345 0.025 0.000 1.284 233 W CB -0.878 28.555 29.460 -0.045 0.000 1.145 233 W HN 0.265 nan 8.180 nan 0.000 0.502 234 G N 0.828 109.786 108.800 0.264 0.000 2.462 234 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 234 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 234 G C 1.546 176.413 174.900 -0.055 0.000 1.121 234 G CA 1.046 46.188 45.100 0.070 0.000 0.758 234 G HN 0.215 nan 8.290 nan 0.000 0.559 235 K N 0.048 120.441 120.400 -0.011 0.000 2.103 235 K HA -0.007 4.313 4.320 0.000 0.000 0.207 235 K C 1.868 178.414 176.600 -0.090 0.000 1.048 235 K CA 0.803 57.071 56.287 -0.031 0.000 0.930 235 K CB -0.223 32.274 32.500 -0.006 0.000 0.716 235 K HN 0.407 nan 8.250 nan 0.000 0.444 236 L N 0.334 121.471 121.223 -0.145 0.000 2.857 236 L HA 0.173 4.513 4.340 0.000 0.000 0.249 236 L C 0.288 176.992 176.870 -0.277 0.000 1.172 236 L CA -0.304 54.416 54.840 -0.200 0.000 0.980 236 L CB 0.014 41.914 42.059 -0.266 0.000 1.299 236 L HN 0.013 nan 8.230 nan 0.000 0.535 237 N N 0.000 118.472 118.700 -0.380 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 52.743 53.050 -0.512 0.000 0.885 237 N CB 0.000 37.686 38.487 -1.335 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667