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 3dfa_1_A DATA FIRST_RESID -2 DATA SEQUENCE YFQGTFAERY NIVCMLGKGS FGEVLKCKDR ITQQEYAVKV INKASAKNKD DATA SEQUENCE TSTILREVEL LKKLDHPNIM KLFEILEDSS SFYIVGELYT XGELFDEIIK DATA SEQUENCE RKRFSEHDAA RIIKQVFSGI TYMHKHNIVH RDLKPENILL XXXXKDCDIK DATA SEQUENCE IIDFGLSTCF QQNTKMKDRI GTAYYIAPEV LRGTYDEKCD VWSAGVILYI DATA SEQUENCE LLSGTPPFYG KNEYDILKRV ETGKYAFDLP QWRTISDDAK DLIRKMLTFH DATA SEQUENCE PSLRITATQC LEHPWIQKYS 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 -2 Y C 0.000 175.940 175.900 0.067 0.000 1.272 -2 Y CA 0.000 58.081 58.100 -0.032 0.000 1.940 -2 Y CB 0.000 38.439 38.460 -0.035 0.000 1.050 -1 F N 1.183 121.210 119.950 0.129 0.000 2.805 -1 F HA -0.290 4.212 4.527 -0.042 0.000 0.217 -1 F C 1.084 176.939 175.800 0.092 0.000 1.035 -1 F CA 1.180 59.229 58.000 0.082 0.000 0.835 -1 F CB -1.564 37.463 39.000 0.044 0.000 0.687 -1 F HN 0.304 nan 8.300 nan 0.000 0.844 0 Q N 0.930 120.850 119.800 0.200 0.000 2.417 0 Q HA 0.623 4.938 4.340 -0.042 0.000 0.241 0 Q C 0.946 177.031 176.000 0.142 0.000 1.008 0 Q CA -0.011 55.889 55.803 0.162 0.000 0.901 0 Q CB 0.441 29.237 28.738 0.097 0.000 1.259 0 Q HN 0.593 nan 8.270 nan 0.000 0.489 1 G N -1.066 107.820 108.800 0.143 0.000 2.510 1 G HA2 0.476 4.411 3.960 -0.042 0.000 0.280 1 G HA3 0.476 4.411 3.960 -0.042 0.000 0.280 1 G C 1.265 176.229 174.900 0.107 0.000 1.386 1 G CA 0.630 45.812 45.100 0.138 0.000 1.047 1 G HN 1.258 nan 8.290 nan 0.000 0.527 2 T N -1.327 113.301 114.554 0.123 0.000 2.995 2 T HA 0.025 4.350 4.350 -0.042 0.000 0.269 2 T C 1.833 176.605 174.700 0.121 0.000 1.091 2 T CA 1.506 63.669 62.100 0.105 0.000 1.128 2 T CB -0.294 68.646 68.868 0.120 0.000 0.891 2 T HN 0.333 nan 8.240 nan 0.000 0.492 3 F N 2.199 122.132 119.950 -0.029 0.000 2.098 3 F HA 0.286 4.790 4.527 -0.039 0.000 0.294 3 F C 2.648 178.413 175.800 -0.057 0.000 1.107 3 F CA 1.031 58.970 58.000 -0.101 0.000 1.234 3 F CB -0.509 38.156 39.000 -0.558 0.000 1.002 3 F HN 0.160 nan 8.300 nan 0.000 0.472 4 A N 0.012 122.651 122.820 -0.302 0.000 2.019 4 A HA -0.159 4.136 4.320 -0.042 0.000 0.219 4 A C 2.094 179.517 177.584 -0.268 0.000 1.164 4 A CA 1.754 53.571 52.037 -0.366 0.000 0.644 4 A CB -0.846 18.094 19.000 -0.100 0.000 0.805 4 A HN 0.611 nan 8.150 nan 0.000 0.449 5 E N -1.201 118.897 120.200 -0.170 0.000 2.216 5 E HA -0.098 4.227 4.350 -0.042 0.000 0.192 5 E C 2.201 178.684 176.600 -0.194 0.000 0.988 5 E CA 0.766 57.081 56.400 -0.143 0.000 0.834 5 E CB -0.014 29.639 29.700 -0.079 0.000 0.772 5 E HN 0.596 nan 8.360 nan 0.000 0.479 6 R N -0.657 119.700 120.500 -0.238 0.000 2.175 6 R HA 0.063 4.378 4.340 -0.042 0.000 0.202 6 R C -0.174 175.746 176.300 -0.634 0.000 1.018 6 R CA 0.462 56.336 56.100 -0.376 0.000 1.029 6 R CB 0.525 30.652 30.300 -0.288 0.000 0.959 6 R HN -0.012 nan 8.270 nan 0.000 0.480 7 Y N 0.060 120.074 120.300 -0.476 0.000 2.576 7 Y HA 0.346 4.872 4.550 -0.041 0.000 0.346 7 Y C -0.758 174.804 175.900 -0.563 0.000 1.018 7 Y CA -1.539 56.259 58.100 -0.503 0.000 1.050 7 Y CB 1.654 39.762 38.460 -0.586 0.000 1.280 7 Y HN 0.045 nan 8.280 nan 0.000 0.474 8 N N -0.056 118.552 118.700 -0.153 0.000 2.397 8 N HA 0.521 5.236 4.740 -0.042 0.000 0.291 8 N C -0.758 174.753 175.510 0.002 0.000 1.065 8 N CA -0.538 52.437 53.050 -0.124 0.000 0.884 8 N CB 0.694 39.118 38.487 -0.105 0.000 1.551 8 N HN 0.778 nan 8.380 nan 0.000 0.487 9 I N 1.119 121.725 120.570 0.059 0.000 2.775 9 I HA 0.093 4.238 4.170 -0.042 0.000 0.290 9 I C 1.360 177.524 176.117 0.078 0.000 1.203 9 I CA -0.293 61.079 61.300 0.119 0.000 1.433 9 I CB -0.338 37.755 38.000 0.155 0.000 1.354 9 I HN 0.510 nan 8.210 nan 0.000 0.579 10 V N 4.216 124.181 119.914 0.084 0.000 2.374 10 V HA 0.056 4.151 4.120 -0.042 0.000 0.241 10 V C 1.028 177.157 176.094 0.057 0.000 1.034 10 V CA 1.800 64.136 62.300 0.060 0.000 1.037 10 V CB -0.228 31.629 31.823 0.058 0.000 0.682 10 V HN 1.352 nan 8.190 nan 0.000 0.463 11 C N -3.091 116.250 119.300 0.069 0.000 3.295 11 C HA 0.683 5.118 4.460 -0.042 0.000 0.341 11 C C -0.394 174.640 174.990 0.073 0.000 1.418 11 C CA -1.011 58.044 59.018 0.063 0.000 1.240 11 C CB 1.220 28.991 27.740 0.051 0.000 1.562 11 C HN 0.126 nan 8.230 nan 0.000 0.457 12 M N 1.789 121.428 119.600 0.065 0.000 2.185 12 M HA 0.474 4.929 4.480 -0.042 0.000 0.357 12 M C 0.443 176.780 176.300 0.062 0.000 1.260 12 M CA -0.130 55.210 55.300 0.066 0.000 1.124 12 M CB 0.379 33.014 32.600 0.058 0.000 1.600 12 M HN 0.859 nan 8.290 nan 0.000 0.467 13 L N 3.391 124.654 121.223 0.068 0.000 2.416 13 L HA 0.581 4.896 4.340 -0.042 0.000 0.216 13 L C 1.377 178.286 176.870 0.064 0.000 1.098 13 L CA 1.022 55.903 54.840 0.068 0.000 0.840 13 L CB -1.029 41.078 42.059 0.079 0.000 0.981 13 L HN 1.318 nan 8.230 nan 0.000 0.462 14 G N -0.727 108.108 108.800 0.059 0.000 2.335 14 G HA2 0.031 3.966 3.960 -0.042 0.000 0.592 14 G HA3 0.031 3.966 3.960 -0.042 0.000 0.592 14 G C -1.058 173.871 174.900 0.049 0.000 1.442 14 G CA -1.099 44.033 45.100 0.054 0.000 0.976 14 G HN 0.203 nan 8.290 nan 0.000 0.652 15 K N 0.269 120.694 120.400 0.040 0.000 2.448 15 K HA 0.529 4.824 4.320 -0.042 0.000 0.278 15 K C 1.056 177.676 176.600 0.032 0.000 1.009 15 K CA 0.834 57.139 56.287 0.031 0.000 0.995 15 K CB 1.004 33.516 32.500 0.020 0.000 0.917 15 K HN 0.944 nan 8.250 nan 0.000 0.481 16 G N -0.004 108.817 108.800 0.034 0.000 2.887 16 G HA2 0.446 4.381 3.960 -0.042 0.000 0.277 16 G HA3 0.446 4.381 3.960 -0.042 0.000 0.277 16 G C 0.711 175.607 174.900 -0.007 0.000 1.346 16 G CA -0.251 44.874 45.100 0.042 0.000 1.058 16 G HN 0.591 nan 8.290 nan 0.000 0.535 17 S N -1.556 114.118 115.700 -0.044 0.000 2.453 17 S HA 0.193 4.638 4.470 -0.042 0.000 0.231 17 S C 1.510 175.865 174.600 -0.407 0.000 1.005 17 S CA 1.056 59.102 58.200 -0.256 0.000 0.949 17 S CB -0.298 62.669 63.200 -0.390 0.000 0.774 17 S HN 0.356 nan 8.310 nan 0.000 0.510 18 F N 0.051 119.975 119.950 -0.043 0.000 2.724 18 F HA 0.470 4.970 4.527 -0.045 0.000 0.306 18 F C 1.332 177.079 175.800 -0.088 0.000 1.100 18 F CA 0.347 58.307 58.000 -0.068 0.000 1.255 18 F CB 1.009 39.943 39.000 -0.109 0.000 1.072 18 F HN 0.409 nan 8.300 nan 0.000 0.589 19 G N -0.250 108.596 108.800 0.077 0.000 2.368 19 G HA2 0.355 4.290 3.960 -0.042 0.000 0.269 19 G HA3 0.355 4.290 3.960 -0.042 0.000 0.269 19 G C -1.283 173.626 174.900 0.016 0.000 1.291 19 G CA -0.415 44.696 45.100 0.018 0.000 0.903 19 G HN 0.111 nan 8.290 nan 0.000 0.483 20 E N -0.906 119.293 120.200 -0.002 0.000 2.373 20 E HA 0.565 4.890 4.350 -0.042 0.000 0.267 20 E C -0.098 176.513 176.600 0.019 0.000 1.032 20 E CA -0.021 56.388 56.400 0.014 0.000 0.889 20 E CB 1.382 31.092 29.700 0.016 0.000 0.984 20 E HN 1.484 nan 8.360 nan 0.000 0.425 21 V N 2.905 122.843 119.914 0.041 0.000 2.417 21 V HA 0.516 4.612 4.120 -0.042 0.000 0.291 21 V C -0.576 175.558 176.094 0.067 0.000 1.024 21 V CA -0.737 61.595 62.300 0.053 0.000 0.861 21 V CB 1.039 32.903 31.823 0.068 0.000 0.985 21 V HN 0.719 nan 8.190 nan 0.000 0.436 22 L N 4.121 125.391 121.223 0.079 0.000 2.333 22 L HA 0.569 4.884 4.340 -0.042 0.000 0.269 22 L C -0.029 176.910 176.870 0.115 0.000 1.010 22 L CA -0.449 54.453 54.840 0.102 0.000 0.818 22 L CB 1.810 43.947 42.059 0.130 0.000 1.306 22 L HN 0.575 nan 8.230 nan 0.000 0.430 23 K N 1.678 122.146 120.400 0.113 0.000 2.253 23 K HA 0.546 4.841 4.320 -0.042 0.000 0.277 23 K C -1.480 175.203 176.600 0.138 0.000 1.053 23 K CA -0.289 56.069 56.287 0.117 0.000 0.892 23 K CB 0.589 33.142 32.500 0.089 0.000 1.102 23 K HN 0.639 nan 8.250 nan 0.000 0.469 24 C N 3.069 122.474 119.300 0.175 0.000 2.561 24 C HA 0.726 5.161 4.460 -0.042 0.000 0.319 24 C C -0.138 175.011 174.990 0.264 0.000 1.198 24 C CA -0.897 58.250 59.018 0.215 0.000 1.665 24 C CB 1.239 29.120 27.740 0.236 0.000 2.258 24 C HN 0.871 nan 8.230 nan 0.000 0.493 25 K N 0.860 121.398 120.400 0.231 0.000 2.182 25 K HA 0.522 4.817 4.320 -0.042 0.000 0.262 25 K C -0.446 176.276 176.600 0.202 0.000 0.957 25 K CA -0.385 56.023 56.287 0.201 0.000 0.842 25 K CB 0.746 33.292 32.500 0.077 0.000 1.099 25 K HN 0.881 nan 8.250 nan 0.000 0.438 26 D N 1.159 121.639 120.400 0.133 0.000 2.424 26 D HA 0.050 4.665 4.640 -0.042 0.000 0.244 26 D C 0.513 176.695 176.300 -0.196 0.000 1.134 26 D CA 0.054 53.910 54.000 -0.241 0.000 0.881 26 D CB 0.823 41.533 40.800 -0.151 0.000 1.191 26 D HN 0.545 nan 8.370 nan 0.000 0.445 27 R N 2.800 123.125 120.500 -0.291 0.000 2.189 27 R HA -0.016 4.299 4.340 -0.042 0.000 0.218 27 R C 1.507 177.720 176.300 -0.145 0.000 1.074 27 R CA 0.790 56.776 56.100 -0.189 0.000 0.991 27 R CB 0.269 30.447 30.300 -0.204 0.000 0.883 27 R HN 0.553 nan 8.270 nan 0.000 0.457 28 I N -1.089 119.385 120.570 -0.160 0.000 2.962 28 I HA -0.107 4.038 4.170 -0.042 0.000 0.246 28 I C 2.446 178.515 176.117 -0.080 0.000 1.091 28 I CA 0.971 62.204 61.300 -0.111 0.000 1.469 28 I CB -0.470 37.462 38.000 -0.113 0.000 1.324 28 I HN 0.049 nan 8.210 nan 0.000 0.461 29 T N -2.308 112.200 114.554 -0.077 0.000 2.951 29 T HA -0.084 4.241 4.350 -0.042 0.000 0.268 29 T C 1.145 175.828 174.700 -0.027 0.000 1.073 29 T CA 0.581 62.658 62.100 -0.039 0.000 1.134 29 T CB -0.020 68.839 68.868 -0.015 0.000 0.884 29 T HN 0.380 nan 8.240 nan 0.000 0.479 30 Q N -0.213 119.569 119.800 -0.030 0.000 2.374 30 Q HA -0.184 4.131 4.340 -0.042 0.000 0.218 30 Q C 0.074 176.072 176.000 -0.003 0.000 0.691 30 Q CA 0.887 56.680 55.803 -0.018 0.000 1.340 30 Q CB -1.856 26.866 28.738 -0.027 0.000 1.498 30 Q HN 0.874 nan 8.270 nan 0.000 0.739 31 Q N 0.666 120.474 119.800 0.013 0.000 2.394 31 Q HA 0.214 4.530 4.340 -0.042 0.000 0.248 31 Q C -0.424 175.549 176.000 -0.045 0.000 0.992 31 Q CA 0.259 56.027 55.803 -0.058 0.000 0.888 31 Q CB 0.666 29.342 28.738 -0.103 0.000 1.257 31 Q HN 0.127 nan 8.270 nan 0.000 0.462 32 E N 1.856 121.931 120.200 -0.209 0.000 2.204 32 E HA 0.338 4.663 4.350 -0.042 0.000 0.276 32 E C -1.492 174.910 176.600 -0.330 0.000 0.974 32 E CA -0.379 55.956 56.400 -0.109 0.000 0.815 32 E CB 1.176 30.844 29.700 -0.053 0.000 1.119 32 E HN 0.434 nan 8.360 nan 0.000 0.393 33 Y N -0.303 120.035 120.300 0.063 0.000 2.581 33 Y HA 0.498 5.023 4.550 -0.041 0.000 0.345 33 Y C -0.367 175.579 175.900 0.076 0.000 1.036 33 Y CA -1.193 56.944 58.100 0.061 0.000 1.042 33 Y CB 1.936 40.417 38.460 0.035 0.000 1.289 33 Y HN 0.545 nan 8.280 nan 0.000 0.471 34 A N 1.946 124.925 122.820 0.266 0.000 2.260 34 A HA 0.656 4.951 4.320 -0.042 0.000 0.312 34 A C -1.232 176.446 177.584 0.156 0.000 1.321 34 A CA -0.509 51.640 52.037 0.185 0.000 0.928 34 A CB -0.223 18.880 19.000 0.172 0.000 1.158 34 A HN 0.474 nan 8.150 nan 0.000 0.542 35 V N 4.476 124.455 119.914 0.107 0.000 2.370 35 V HA 0.251 4.346 4.120 -0.042 0.000 0.283 35 V C -0.019 176.086 176.094 0.018 0.000 1.023 35 V CA -0.680 61.647 62.300 0.045 0.000 0.857 35 V CB 1.508 33.338 31.823 0.012 0.000 0.985 35 V HN 0.815 nan 8.190 nan 0.000 0.443 36 K N 4.231 124.613 120.400 -0.030 0.000 2.262 36 K HA 0.456 4.751 4.320 -0.042 0.000 0.282 36 K C -0.779 175.709 176.600 -0.187 0.000 1.066 36 K CA -0.509 55.731 56.287 -0.078 0.000 0.901 36 K CB 1.749 34.191 32.500 -0.096 0.000 1.089 36 K HN 0.433 nan 8.250 nan 0.000 0.476 37 V N 5.726 125.523 119.914 -0.194 0.000 2.408 37 V HA 0.239 4.334 4.120 -0.042 0.000 0.267 37 V C 0.270 176.169 176.094 -0.324 0.000 1.047 37 V CA -0.342 61.725 62.300 -0.388 0.000 0.937 37 V CB 0.047 31.703 31.823 -0.278 0.000 0.999 37 V HN 0.607 nan 8.190 nan 0.000 0.472 38 I N 4.572 124.894 120.570 -0.414 0.000 2.410 38 I HA 0.322 4.467 4.170 -0.042 0.000 0.286 38 I C 0.325 176.320 176.117 -0.202 0.000 1.009 38 I CA -0.515 60.602 61.300 -0.305 0.000 1.111 38 I CB 1.481 39.141 38.000 -0.566 0.000 1.262 38 I HN 0.537 nan 8.210 nan 0.000 0.443 39 N N 6.020 124.654 118.700 -0.110 0.000 2.412 39 N HA -0.035 4.681 4.740 -0.042 0.000 0.258 39 N C 0.864 176.404 175.510 0.049 0.000 1.236 39 N CA 0.630 53.647 53.050 -0.056 0.000 0.882 39 N CB 1.044 39.518 38.487 -0.023 0.000 1.066 39 N HN 0.578 nan 8.380 nan 0.000 0.465 40 K N 2.659 123.071 120.400 0.020 0.000 2.280 40 K HA -0.112 4.183 4.320 -0.042 0.000 0.202 40 K C 1.512 178.218 176.600 0.176 0.000 1.047 40 K CA 1.204 57.569 56.287 0.131 0.000 0.942 40 K CB -0.003 32.453 32.500 -0.075 0.000 0.739 40 K HN 0.626 nan 8.250 nan 0.000 0.457 41 A N 0.949 123.828 122.820 0.098 0.000 2.121 41 A HA -0.087 4.208 4.320 -0.042 0.000 0.218 41 A C 2.214 179.868 177.584 0.116 0.000 1.154 41 A CA 1.792 53.882 52.037 0.088 0.000 0.679 41 A CB -0.533 18.495 19.000 0.048 0.000 0.795 41 A HN 0.393 nan 8.150 nan 0.000 0.458 42 S N -0.333 115.463 115.700 0.160 0.000 2.603 42 S HA 0.581 5.026 4.470 -0.042 0.000 0.220 42 S C 1.081 175.852 174.600 0.284 0.000 0.967 42 S CA 0.494 58.811 58.200 0.195 0.000 0.920 42 S CB -0.492 62.822 63.200 0.190 0.000 0.773 42 S HN 0.926 nan 8.310 nan 0.000 0.529 43 A N 1.227 124.233 122.820 0.311 0.000 2.520 43 A HA 0.355 4.650 4.320 -0.042 0.000 0.245 43 A C 1.101 178.720 177.584 0.057 0.000 1.072 43 A CA -0.082 52.079 52.037 0.207 0.000 0.761 43 A CB 0.224 19.373 19.000 0.248 0.000 1.004 43 A HN 0.427 nan 8.150 nan 0.000 0.499 44 K N 1.048 121.412 120.400 -0.060 0.000 2.314 44 K HA 0.003 4.298 4.320 -0.042 0.000 0.198 44 K C 0.274 176.840 176.600 -0.056 0.000 1.045 44 K CA 0.289 56.545 56.287 -0.051 0.000 0.988 44 K CB 0.182 32.633 32.500 -0.082 0.000 0.783 44 K HN 0.716 nan 8.250 nan 0.000 0.484 45 N N 1.198 119.847 118.700 -0.085 0.000 2.372 45 N HA 0.045 4.760 4.740 -0.042 0.000 0.285 45 N C 0.357 175.856 175.510 -0.018 0.000 1.008 45 N CA -0.064 52.950 53.050 -0.060 0.000 0.880 45 N CB 1.449 39.878 38.487 -0.095 0.000 1.239 45 N HN -0.006 nan 8.380 nan 0.000 0.484 46 K N 0.975 121.376 120.400 0.001 0.000 2.211 46 K HA -0.079 4.216 4.320 -0.042 0.000 0.203 46 K C 0.041 176.659 176.600 0.029 0.000 1.050 46 K CA 0.663 56.964 56.287 0.023 0.000 0.945 46 K CB 0.123 32.633 32.500 0.017 0.000 0.732 46 K HN 0.269 nan 8.250 nan 0.000 0.451 47 D N 2.020 122.427 120.400 0.012 0.000 2.402 47 D HA 0.059 4.674 4.640 -0.042 0.000 0.235 47 D C 0.161 176.474 176.300 0.020 0.000 1.226 47 D CA 0.042 54.051 54.000 0.016 0.000 0.918 47 D CB 1.119 41.919 40.800 0.000 0.000 1.043 47 D HN 0.031 nan 8.370 nan 0.000 0.506 48 T N 1.296 115.889 114.554 0.065 0.000 2.737 48 T HA -0.211 4.114 4.350 -0.042 0.000 0.269 48 T C 1.984 176.720 174.700 0.060 0.000 1.040 48 T CA 1.825 63.992 62.100 0.111 0.000 1.142 48 T CB -0.121 68.876 68.868 0.215 0.000 0.861 48 T HN 0.557 nan 8.240 nan 0.000 0.456 49 S N 1.044 116.772 115.700 0.045 0.000 2.399 49 S HA -0.155 4.290 4.470 -0.042 0.000 0.231 49 S C 2.135 176.734 174.600 -0.002 0.000 1.022 49 S CA 1.583 59.802 58.200 0.030 0.000 0.983 49 S CB -1.068 62.149 63.200 0.028 0.000 0.803 49 S HN 0.438 nan 8.310 nan 0.000 0.480 50 T N 2.645 117.187 114.554 -0.021 0.000 2.708 50 T HA 0.074 4.399 4.350 -0.042 0.000 0.266 50 T C 1.691 176.339 174.700 -0.088 0.000 1.037 50 T CA 1.603 63.674 62.100 -0.048 0.000 1.146 50 T CB -0.495 68.342 68.868 -0.052 0.000 0.865 50 T HN 0.410 nan 8.240 nan 0.000 0.435 51 I N 0.720 121.211 120.570 -0.131 0.000 2.226 51 I HA -0.130 4.015 4.170 -0.042 0.000 0.245 51 I C 2.155 178.176 176.117 -0.159 0.000 1.100 51 I CA 1.153 62.310 61.300 -0.237 0.000 1.374 51 I CB -0.329 37.428 38.000 -0.406 0.000 1.057 51 I HN 0.209 nan 8.210 nan 0.000 0.413 52 L N 0.183 121.366 121.223 -0.067 0.000 2.191 52 L HA -0.205 4.110 4.340 -0.042 0.000 0.212 52 L C 2.657 179.520 176.870 -0.012 0.000 1.103 52 L CA 0.998 55.834 54.840 -0.006 0.000 0.769 52 L CB -0.593 41.499 42.059 0.056 0.000 0.908 52 L HN 0.259 nan 8.230 nan 0.000 0.438 53 R N 0.308 120.793 120.500 -0.026 0.000 2.075 53 R HA -0.113 4.202 4.340 -0.042 0.000 0.226 53 R C 2.157 178.437 176.300 -0.033 0.000 1.114 53 R CA 1.128 57.215 56.100 -0.021 0.000 0.972 53 R CB -0.261 30.027 30.300 -0.019 0.000 0.869 53 R HN 0.116 nan 8.270 nan 0.000 0.437 54 E N 0.235 120.399 120.200 -0.060 0.000 2.038 54 E HA -0.149 4.176 4.350 -0.042 0.000 0.195 54 E C 1.998 178.567 176.600 -0.052 0.000 1.000 54 E CA 1.795 58.156 56.400 -0.065 0.000 0.803 54 E CB -0.389 29.245 29.700 -0.109 0.000 0.750 54 E HN 0.239 nan 8.360 nan 0.000 0.448 55 V N 1.125 121.004 119.914 -0.059 0.000 2.343 55 V HA -0.246 3.849 4.120 -0.042 0.000 0.247 55 V C 2.437 178.524 176.094 -0.012 0.000 1.051 55 V CA 2.011 64.293 62.300 -0.031 0.000 1.036 55 V CB -0.508 31.305 31.823 -0.016 0.000 0.654 55 V HN 0.192 nan 8.190 nan 0.000 0.451 56 E N 0.508 120.705 120.200 -0.005 0.000 2.070 56 E HA -0.225 4.100 4.350 -0.042 0.000 0.197 56 E C 2.027 178.623 176.600 -0.006 0.000 1.004 56 E CA 1.614 58.017 56.400 0.005 0.000 0.805 56 E CB -0.470 29.237 29.700 0.011 0.000 0.744 56 E HN 0.562 nan 8.360 nan 0.000 0.451 57 L N -0.200 121.014 121.223 -0.016 0.000 2.079 57 L HA -0.200 4.115 4.340 -0.042 0.000 0.210 57 L C 2.466 179.309 176.870 -0.045 0.000 1.081 57 L CA 1.015 55.839 54.840 -0.027 0.000 0.752 57 L CB -0.408 41.638 42.059 -0.022 0.000 0.896 57 L HN 0.219 nan 8.230 nan 0.000 0.433 58 L N -0.632 120.570 121.223 -0.034 0.000 2.141 58 L HA -0.181 4.134 4.340 -0.042 0.000 0.209 58 L C 2.538 179.383 176.870 -0.041 0.000 1.094 58 L CA 1.118 55.937 54.840 -0.034 0.000 0.763 58 L CB -0.488 41.563 42.059 -0.014 0.000 0.908 58 L HN 0.226 nan 8.230 nan 0.000 0.437 59 K N 0.206 120.588 120.400 -0.031 0.000 2.148 59 K HA -0.155 4.140 4.320 -0.042 0.000 0.204 59 K C 1.980 178.560 176.600 -0.033 0.000 1.050 59 K CA 0.997 57.264 56.287 -0.032 0.000 0.942 59 K CB -0.036 32.467 32.500 0.005 0.000 0.724 59 K HN 0.075 nan 8.250 nan 0.000 0.446 60 K N 0.777 121.160 120.400 -0.029 0.000 2.296 60 K HA 0.092 4.387 4.320 -0.042 0.000 0.200 60 K C 0.681 177.261 176.600 -0.033 0.000 1.048 60 K CA 0.333 56.606 56.287 -0.023 0.000 0.966 60 K CB 0.003 32.490 32.500 -0.023 0.000 0.754 60 K HN 0.018 nan 8.250 nan 0.000 0.466 61 L N 0.856 122.047 121.223 -0.054 0.000 2.436 61 L HA 0.158 4.473 4.340 -0.042 0.000 0.265 61 L C -0.381 176.512 176.870 0.039 0.000 1.168 61 L CA -0.072 54.768 54.840 -0.000 0.000 0.815 61 L CB 0.554 42.597 42.059 -0.026 0.000 1.109 61 L HN 0.064 nan 8.230 nan 0.000 0.462 62 D N 0.766 121.218 120.400 0.087 0.000 2.738 62 D HA 0.271 4.886 4.640 -0.042 0.000 0.218 62 D C -1.472 174.614 176.300 -0.357 0.000 1.345 62 D CA -0.270 53.676 54.000 -0.090 0.000 0.943 62 D CB 1.014 41.783 40.800 -0.051 0.000 1.514 62 D HN 0.439 nan 8.370 nan 0.000 0.585 63 H N 3.458 122.254 119.070 -0.457 0.000 3.026 63 H HA 0.253 4.785 4.556 -0.040 0.000 0.352 63 H C -2.139 173.032 175.328 -0.262 0.000 1.090 63 H CA -1.470 54.247 56.048 -0.552 0.000 1.268 63 H CB 2.552 31.796 29.762 -0.864 0.000 1.816 63 H HN 0.031 nan 8.280 nan 0.000 0.518 64 P HA -0.128 nan 4.420 nan 0.000 0.217 64 P C 0.130 177.334 177.300 -0.161 0.000 1.148 64 P CA 1.571 64.465 63.100 -0.343 0.000 0.834 64 P CB 0.236 31.703 31.700 -0.389 0.000 0.783 65 N N -1.611 117.065 118.700 -0.040 0.000 2.235 65 N HA 0.105 4.820 4.740 -0.042 0.000 0.209 65 N C -0.389 175.198 175.510 0.128 0.000 1.122 65 N CA -0.132 52.982 53.050 0.107 0.000 0.845 65 N CB 0.301 38.903 38.487 0.192 0.000 1.004 65 N HN 0.040 nan 8.380 nan 0.000 0.499 66 I N 1.385 122.016 120.570 0.102 0.000 2.418 66 I HA 0.253 4.398 4.170 -0.042 0.000 0.287 66 I C -0.045 176.086 176.117 0.023 0.000 1.008 66 I CA -0.858 60.481 61.300 0.065 0.000 1.104 66 I CB 1.247 39.258 38.000 0.019 0.000 1.264 66 I HN 0.060 nan 8.210 nan 0.000 0.438 67 M N 5.566 125.190 119.600 0.040 0.000 2.260 67 M HA -0.037 4.418 4.480 -0.042 0.000 0.348 67 M C 0.152 176.444 176.300 -0.013 0.000 1.342 67 M CA 0.396 55.710 55.300 0.023 0.000 1.040 67 M CB -0.076 32.555 32.600 0.052 0.000 1.810 67 M HN 0.346 nan 8.290 nan 0.000 0.453 68 K N 3.744 124.098 120.400 -0.076 0.000 2.276 68 K HA 0.376 4.672 4.320 -0.042 0.000 0.283 68 K C -1.402 175.007 176.600 -0.318 0.000 1.044 68 K CA -0.436 55.683 56.287 -0.280 0.000 0.944 68 K CB 0.476 32.665 32.500 -0.519 0.000 1.012 68 K HN 0.583 nan 8.250 nan 0.000 0.472 69 L N 6.847 127.904 121.223 -0.276 0.000 2.262 69 L HA 0.349 4.664 4.340 -0.042 0.000 0.288 69 L C -0.691 176.061 176.870 -0.196 0.000 1.035 69 L CA 0.068 54.822 54.840 -0.144 0.000 0.820 69 L CB 0.041 42.071 42.059 -0.048 0.000 1.204 69 L HN 0.808 nan 8.230 nan 0.000 0.424 70 F N 2.676 122.667 119.950 0.068 0.000 2.188 70 F HA 0.166 4.670 4.527 -0.039 0.000 0.289 70 F C 1.086 176.903 175.800 0.028 0.000 1.082 70 F CA 0.860 58.892 58.000 0.055 0.000 1.282 70 F CB 0.314 39.339 39.000 0.042 0.000 1.060 70 F HN 0.613 nan 8.300 nan 0.000 0.493 71 E N -1.224 119.097 120.200 0.202 0.000 2.437 71 E HA 0.456 4.781 4.350 -0.042 0.000 0.280 71 E C -1.625 175.043 176.600 0.113 0.000 1.044 71 E CA -0.922 55.560 56.400 0.136 0.000 0.826 71 E CB 2.198 31.984 29.700 0.144 0.000 1.358 71 E HN -0.131 nan 8.360 nan 0.000 0.459 72 I N 1.903 122.549 120.570 0.126 0.000 2.436 72 I HA 0.606 4.751 4.170 -0.042 0.000 0.289 72 I C -1.454 174.791 176.117 0.214 0.000 1.010 72 I CA -0.384 61.008 61.300 0.154 0.000 1.098 72 I CB 0.617 38.700 38.000 0.138 0.000 1.266 72 I HN 0.615 nan 8.210 nan 0.000 0.434 73 L N 5.407 126.787 121.223 0.263 0.000 2.283 73 L HA 0.706 5.021 4.340 -0.042 0.000 0.259 73 L C -0.303 176.772 176.870 0.341 0.000 1.027 73 L CA -0.764 54.251 54.840 0.291 0.000 0.828 73 L CB 2.204 44.443 42.059 0.299 0.000 1.380 73 L HN 0.582 nan 8.230 nan 0.000 0.425 74 E N 0.039 120.395 120.200 0.260 0.000 2.266 74 E HA 0.352 4.677 4.350 -0.042 0.000 0.268 74 E C -1.543 175.157 176.600 0.167 0.000 0.879 74 E CA -0.760 55.705 56.400 0.108 0.000 0.762 74 E CB 2.660 32.348 29.700 -0.020 0.000 1.199 74 E HN 0.401 nan 8.360 nan 0.000 0.422 75 D N -0.097 120.371 120.400 0.113 0.000 2.564 75 D HA 0.249 4.864 4.640 -0.042 0.000 0.273 75 D C 0.820 177.118 176.300 -0.005 0.000 1.192 75 D CA -0.471 53.609 54.000 0.133 0.000 1.080 75 D CB 1.443 42.368 40.800 0.207 0.000 1.160 75 D HN 0.180 nan 8.370 nan 0.000 0.607 76 S N -1.073 114.639 115.700 0.019 0.000 2.406 76 S HA -0.055 4.390 4.470 -0.042 0.000 0.228 76 S C 1.679 176.239 174.600 -0.067 0.000 1.020 76 S CA 0.912 59.098 58.200 -0.025 0.000 0.965 76 S CB 0.079 63.279 63.200 -0.000 0.000 0.798 76 S HN 0.304 nan 8.310 nan 0.000 0.488 77 S N 0.483 116.147 115.700 -0.060 0.000 2.497 77 S HA 0.240 4.685 4.470 -0.042 0.000 0.221 77 S C 0.556 175.056 174.600 -0.167 0.000 1.037 77 S CA -0.171 57.979 58.200 -0.083 0.000 0.920 77 S CB 0.445 63.623 63.200 -0.036 0.000 0.800 77 S HN 0.536 nan 8.310 nan 0.000 0.505 78 S N 0.191 115.736 115.700 -0.258 0.000 2.607 78 S HA 0.741 5.186 4.470 -0.042 0.000 0.273 78 S C -1.208 173.024 174.600 -0.613 0.000 1.148 78 S CA -0.897 57.053 58.200 -0.417 0.000 0.833 78 S CB 0.849 63.771 63.200 -0.463 0.000 1.130 78 S HN 0.095 nan 8.310 nan 0.000 0.470 79 F N 0.573 120.251 119.950 -0.452 0.000 2.399 79 F HA 0.586 5.100 4.527 -0.021 0.000 0.328 79 F C -0.530 174.825 175.800 -0.742 0.000 1.084 79 F CA -0.487 57.268 58.000 -0.409 0.000 1.053 79 F CB 0.905 39.716 39.000 -0.316 0.000 1.209 79 F HN 0.537 nan 8.300 nan 0.000 0.502 80 Y N 2.964 123.226 120.300 -0.062 0.000 2.363 80 Y HA 0.397 4.923 4.550 -0.041 0.000 0.325 80 Y C -0.589 175.221 175.900 -0.150 0.000 0.984 80 Y CA -0.953 56.995 58.100 -0.254 0.000 1.248 80 Y CB 0.858 39.005 38.460 -0.523 0.000 1.116 80 Y HN 0.182 nan 8.280 nan 0.000 0.470 81 I N 5.180 125.708 120.570 -0.071 0.000 2.291 81 I HA 0.161 4.306 4.170 -0.042 0.000 0.292 81 I C -0.162 175.952 176.117 -0.005 0.000 1.064 81 I CA -0.668 60.602 61.300 -0.049 0.000 1.269 81 I CB 0.523 38.442 38.000 -0.135 0.000 1.418 81 I HN 0.259 nan 8.210 nan 0.000 0.485 82 V N 6.914 126.843 119.914 0.025 0.000 2.389 82 V HA 0.630 4.725 4.120 -0.042 0.000 0.264 82 V C 0.855 177.092 176.094 0.238 0.000 1.049 82 V CA -0.199 62.120 62.300 0.033 0.000 0.932 82 V CB 0.674 32.419 31.823 -0.131 0.000 1.011 82 V HN 0.928 nan 8.190 nan 0.000 0.475 83 G N 3.411 112.405 108.800 0.322 0.000 3.140 83 G HA2 0.538 4.473 3.960 -0.042 0.000 0.271 83 G HA3 0.538 4.473 3.960 -0.042 0.000 0.271 83 G C -0.752 174.523 174.900 0.624 0.000 1.370 83 G CA -0.733 44.640 45.100 0.455 0.000 1.014 83 G HN 0.553 nan 8.290 nan 0.000 0.541 84 E N -0.574 119.944 120.200 0.530 0.000 2.414 84 E HA 0.103 4.428 4.350 -0.042 0.000 0.263 84 E C -0.663 176.117 176.600 0.300 0.000 1.000 84 E CA -0.190 56.487 56.400 0.462 0.000 0.914 84 E CB 1.302 31.209 29.700 0.344 0.000 0.948 84 E HN 0.182 nan 8.360 nan 0.000 0.444 85 L N 4.861 126.209 121.223 0.208 0.000 2.305 85 L HA 0.286 4.601 4.340 -0.042 0.000 0.281 85 L C -1.312 175.677 176.870 0.197 0.000 1.085 85 L CA 0.065 54.998 54.840 0.155 0.000 0.813 85 L CB 0.280 42.369 42.059 0.049 0.000 1.157 85 L HN 0.454 nan 8.230 nan 0.000 0.436 86 Y N 2.655 122.993 120.300 0.063 0.000 2.513 86 Y HA 0.627 5.153 4.550 -0.040 0.000 0.340 86 Y C -0.305 175.624 175.900 0.049 0.000 1.055 86 Y CA -0.344 57.789 58.100 0.055 0.000 1.020 86 Y CB 2.039 40.539 38.460 0.065 0.000 1.301 86 Y HN 0.771 nan 8.280 nan 0.000 0.453 90 E N -0.388 119.890 120.200 0.130 0.000 2.373 90 E HA 0.279 4.604 4.350 -0.042 0.000 0.263 90 E C 1.227 177.905 176.600 0.130 0.000 1.073 90 E CA -0.720 55.758 56.400 0.131 0.000 0.894 90 E CB 1.950 31.757 29.700 0.178 0.000 1.008 90 E HN 0.367 nan 8.360 nan 0.000 0.420 91 L N 2.851 124.137 121.223 0.104 0.000 2.187 91 L HA -0.164 4.151 4.340 -0.042 0.000 0.213 91 L C 1.666 178.628 176.870 0.153 0.000 1.100 91 L CA 1.564 56.461 54.840 0.095 0.000 0.765 91 L CB -0.466 41.605 42.059 0.020 0.000 0.904 91 L HN 0.680 nan 8.230 nan 0.000 0.437 92 F N 0.606 120.577 119.950 0.035 0.000 2.095 92 F HA -0.252 4.251 4.527 -0.040 0.000 0.298 92 F C 2.165 178.010 175.800 0.075 0.000 1.104 92 F CA 2.110 60.143 58.000 0.054 0.000 1.232 92 F CB -0.529 38.496 39.000 0.041 0.000 0.987 92 F HN 0.223 nan 8.300 nan 0.000 0.475 93 D N 0.009 120.375 120.400 -0.056 0.000 2.178 93 D HA -0.176 4.439 4.640 -0.042 0.000 0.201 93 D C 2.078 178.315 176.300 -0.106 0.000 0.980 93 D CA 1.357 55.265 54.000 -0.154 0.000 0.842 93 D CB -0.264 40.540 40.800 0.006 0.000 0.948 93 D HN 0.388 nan 8.370 nan 0.000 0.472 94 E N 0.615 120.822 120.200 0.011 0.000 2.107 94 E HA -0.039 4.287 4.350 -0.042 0.000 0.191 94 E C 2.162 178.822 176.600 0.100 0.000 0.982 94 E CA 0.340 56.790 56.400 0.083 0.000 0.809 94 E CB -0.196 29.635 29.700 0.219 0.000 0.756 94 E HN 0.266 nan 8.360 nan 0.000 0.459 95 I N 0.205 120.854 120.570 0.132 0.000 2.179 95 I HA -0.280 3.865 4.170 -0.042 0.000 0.242 95 I C 2.154 178.235 176.117 -0.060 0.000 1.088 95 I CA 1.031 62.421 61.300 0.150 0.000 1.357 95 I CB -0.269 37.818 38.000 0.144 0.000 1.051 95 I HN 0.150 nan 8.210 nan 0.000 0.409 96 I N 0.568 121.006 120.570 -0.221 0.000 2.194 96 I HA -0.359 3.786 4.170 -0.042 0.000 0.246 96 I C 2.642 178.669 176.117 -0.149 0.000 1.093 96 I CA 1.576 62.741 61.300 -0.225 0.000 1.355 96 I CB -0.468 37.335 38.000 -0.328 0.000 1.046 96 I HN 0.236 nan 8.210 nan 0.000 0.413 97 K N 1.042 121.358 120.400 -0.139 0.000 2.001 97 K HA -0.112 4.183 4.320 -0.042 0.000 0.208 97 K C 2.322 178.825 176.600 -0.161 0.000 1.048 97 K CA 1.250 57.462 56.287 -0.125 0.000 0.932 97 K CB 0.024 32.464 32.500 -0.101 0.000 0.715 97 K HN 0.188 nan 8.250 nan 0.000 0.437 98 R N -0.172 120.185 120.500 -0.239 0.000 2.200 98 R HA 0.008 4.323 4.340 -0.042 0.000 0.208 98 R C 0.687 176.812 176.300 -0.293 0.000 1.033 98 R CA 0.472 56.357 56.100 -0.358 0.000 1.000 98 R CB 0.227 30.082 30.300 -0.742 0.000 0.906 98 R HN 0.174 nan 8.270 nan 0.000 0.462 99 K N -0.911 119.370 120.400 -0.199 0.000 6.796 99 K HA -0.235 4.060 4.320 -0.042 0.000 0.469 99 K C 0.298 176.847 176.600 -0.084 0.000 0.368 99 K CA 1.872 58.089 56.287 -0.117 0.000 1.945 99 K CB -0.813 31.622 32.500 -0.108 0.000 0.693 99 K HN 0.251 nan 8.250 nan 0.000 0.773 100 R N -0.583 119.818 120.500 -0.164 0.000 2.808 100 R HA 0.610 4.925 4.340 -0.042 0.000 0.272 100 R C -0.805 175.368 176.300 -0.212 0.000 0.995 100 R CA -0.711 55.344 56.100 -0.076 0.000 0.917 100 R CB 1.227 31.467 30.300 -0.101 0.000 1.217 100 R HN -0.081 nan 8.270 nan 0.000 0.471 101 F N 0.297 120.199 119.950 -0.080 0.000 2.508 101 F HA 0.303 4.806 4.527 -0.040 0.000 0.325 101 F C 0.846 176.606 175.800 -0.066 0.000 1.090 101 F CA -0.682 57.284 58.000 -0.057 0.000 0.945 101 F CB 1.939 40.921 39.000 -0.031 0.000 1.156 101 F HN 0.480 nan 8.300 nan 0.000 0.463 102 S N 0.873 116.629 115.700 0.092 0.000 2.584 102 S HA 0.095 4.540 4.470 -0.042 0.000 0.270 102 S C 0.913 175.542 174.600 0.048 0.000 1.346 102 S CA -0.519 57.702 58.200 0.034 0.000 1.018 102 S CB 0.739 63.935 63.200 -0.007 0.000 0.899 102 S HN 0.765 nan 8.310 nan 0.000 0.542 103 E N 0.349 120.548 120.200 -0.001 0.000 2.118 103 E HA -0.250 4.076 4.350 -0.042 0.000 0.195 103 E C 1.856 178.132 176.600 -0.540 0.000 0.992 103 E CA 1.467 57.862 56.400 -0.009 0.000 0.804 103 E CB -0.344 29.416 29.700 0.100 0.000 0.741 103 E HN 0.831 nan 8.360 nan 0.000 0.458 104 H N 1.608 120.224 119.070 -0.758 0.000 2.293 104 H HA -0.132 4.399 4.556 -0.041 0.000 0.300 104 H C 1.456 176.589 175.328 -0.326 0.000 1.082 104 H CA 1.776 57.388 56.048 -0.726 0.000 1.308 104 H CB 0.085 29.666 29.762 -0.302 0.000 1.375 104 H HN 0.072 nan 8.280 nan 0.000 0.495 105 D N 0.521 121.008 120.400 0.145 0.000 2.144 105 D HA -0.063 4.552 4.640 -0.042 0.000 0.200 105 D C 2.278 178.612 176.300 0.056 0.000 0.978 105 D CA 1.294 55.399 54.000 0.174 0.000 0.833 105 D CB -0.473 40.475 40.800 0.246 0.000 0.961 105 D HN 0.498 nan 8.370 nan 0.000 0.470 106 A N 1.020 123.868 122.820 0.048 0.000 1.898 106 A HA -0.029 4.266 4.320 -0.042 0.000 0.216 106 A C 2.315 179.874 177.584 -0.041 0.000 1.181 106 A CA 2.107 54.143 52.037 -0.002 0.000 0.620 106 A CB -0.692 18.393 19.000 0.143 0.000 0.819 106 A HN 0.226 nan 8.150 nan 0.000 0.442 107 A N -0.233 122.463 122.820 -0.208 0.000 1.902 107 A HA -0.174 4.122 4.320 -0.042 0.000 0.217 107 A C 2.265 179.695 177.584 -0.255 0.000 1.181 107 A CA 1.540 53.328 52.037 -0.415 0.000 0.623 107 A CB -0.473 17.971 19.000 -0.927 0.000 0.818 107 A HN 0.540 nan 8.150 nan 0.000 0.443 108 R N -0.862 119.489 120.500 -0.248 0.000 2.081 108 R HA -0.097 4.218 4.340 -0.042 0.000 0.235 108 R C 2.166 178.387 176.300 -0.132 0.000 1.131 108 R CA 1.612 57.608 56.100 -0.174 0.000 0.960 108 R CB -0.608 29.598 30.300 -0.157 0.000 0.856 108 R HN 0.474 nan 8.270 nan 0.000 0.436 109 I N 0.575 121.065 120.570 -0.134 0.000 2.142 109 I HA -0.190 3.955 4.170 -0.042 0.000 0.240 109 I C 2.341 178.331 176.117 -0.210 0.000 1.078 109 I CA 1.027 62.239 61.300 -0.147 0.000 1.343 109 I CB -0.545 37.344 38.000 -0.185 0.000 1.046 109 I HN 0.204 nan 8.210 nan 0.000 0.405 110 I N -0.066 120.339 120.570 -0.276 0.000 2.761 110 I HA -0.139 4.007 4.170 -0.042 0.000 0.261 110 I C 2.465 178.108 176.117 -0.791 0.000 1.198 110 I CA 1.455 62.450 61.300 -0.509 0.000 1.482 110 I CB -0.606 37.117 38.000 -0.462 0.000 1.100 110 I HN 0.167 nan 8.210 nan 0.000 0.445 111 K N 0.016 120.176 120.400 -0.401 0.000 2.057 111 K HA -0.244 4.051 4.320 -0.042 0.000 0.207 111 K C 2.061 178.618 176.600 -0.071 0.000 1.049 111 K CA 1.719 57.911 56.287 -0.160 0.000 0.931 111 K CB -0.091 32.393 32.500 -0.026 0.000 0.714 111 K HN 0.419 nan 8.250 nan 0.000 0.440 112 Q N 0.006 119.754 119.800 -0.088 0.000 2.084 112 Q HA -0.137 4.178 4.340 -0.042 0.000 0.202 112 Q C 2.087 178.089 176.000 0.003 0.000 0.978 112 Q CA 1.572 57.367 55.803 -0.012 0.000 0.844 112 Q CB 0.039 28.760 28.738 -0.028 0.000 0.898 112 Q HN 0.149 nan 8.270 nan 0.000 0.426 113 V N 0.400 120.251 119.914 -0.105 0.000 2.332 113 V HA -0.255 3.840 4.120 -0.042 0.000 0.248 113 V C 1.903 178.049 176.094 0.086 0.000 1.055 113 V CA 1.664 63.927 62.300 -0.062 0.000 1.038 113 V CB -0.609 31.111 31.823 -0.172 0.000 0.651 113 V HN 0.277 nan 8.190 nan 0.000 0.450 114 F N 0.336 120.310 119.950 0.040 0.000 2.146 114 F HA -0.115 4.385 4.527 -0.043 0.000 0.298 114 F C 2.826 178.629 175.800 0.005 0.000 1.096 114 F CA 1.361 59.377 58.000 0.027 0.000 1.275 114 F CB -1.475 37.560 39.000 0.057 0.000 1.008 114 F HN 0.130 nan 8.300 nan 0.000 0.480 115 S N 0.053 115.889 115.700 0.227 0.000 2.370 115 S HA -0.136 4.309 4.470 -0.042 0.000 0.226 115 S C 2.465 177.009 174.600 -0.093 0.000 1.033 115 S CA 1.542 59.839 58.200 0.162 0.000 1.011 115 S CB -0.924 62.436 63.200 0.268 0.000 0.852 115 S HN 0.414 nan 8.310 nan 0.000 0.457 116 G N 1.360 110.118 108.800 -0.069 0.000 2.414 116 G HA2 -0.104 3.831 3.960 -0.042 0.000 0.215 116 G HA3 -0.104 3.831 3.960 -0.042 0.000 0.215 116 G C 1.429 176.183 174.900 -0.243 0.000 1.188 116 G CA 0.893 45.821 45.100 -0.288 0.000 0.783 116 G HN 0.554 nan 8.290 nan 0.000 0.537 117 I N 0.866 121.400 120.570 -0.059 0.000 2.163 117 I HA -0.217 3.928 4.170 -0.042 0.000 0.243 117 I C 3.047 178.980 176.117 -0.307 0.000 1.085 117 I CA 1.640 62.859 61.300 -0.134 0.000 1.347 117 I CB -0.617 37.341 38.000 -0.071 0.000 1.044 117 I HN 0.120 nan 8.210 nan 0.000 0.408 118 T N -0.010 114.454 114.554 -0.150 0.000 2.635 118 T HA -0.310 4.015 4.350 -0.042 0.000 0.267 118 T C 1.770 176.452 174.700 -0.030 0.000 1.040 118 T CA 2.089 64.152 62.100 -0.063 0.000 1.156 118 T CB -0.596 68.280 68.868 0.014 0.000 0.863 118 T HN 0.411 nan 8.240 nan 0.000 0.430 119 Y N 1.235 121.401 120.300 -0.222 0.000 2.181 119 Y HA -0.132 4.395 4.550 -0.038 0.000 0.288 119 Y C 2.255 178.122 175.900 -0.055 0.000 1.146 119 Y CA 1.250 59.247 58.100 -0.172 0.000 1.164 119 Y CB -0.270 37.942 38.460 -0.413 0.000 0.982 119 Y HN 0.053 nan 8.280 nan 0.000 0.515 120 M N -0.682 118.815 119.600 -0.173 0.000 2.200 120 M HA -0.173 4.282 4.480 -0.042 0.000 0.265 120 M C 2.027 178.370 176.300 0.071 0.000 1.066 120 M CA 1.642 56.815 55.300 -0.211 0.000 1.127 120 M CB -1.545 30.635 32.600 -0.700 0.000 1.379 120 M HN 0.485 nan 8.290 nan 0.000 0.420 121 H N -0.489 118.563 119.070 -0.031 0.000 2.457 121 H HA -0.084 4.449 4.556 -0.038 0.000 0.294 121 H C 2.129 177.424 175.328 -0.055 0.000 1.064 121 H CA 0.752 56.812 56.048 0.019 0.000 1.330 121 H CB 0.229 30.025 29.762 0.057 0.000 1.395 121 H HN 0.337 nan 8.280 nan 0.000 0.541 122 K N 0.603 120.995 120.400 -0.014 0.000 2.209 122 K HA -0.139 4.156 4.320 -0.042 0.000 0.204 122 K C 0.595 176.990 176.600 -0.343 0.000 1.048 122 K CA 1.195 57.364 56.287 -0.197 0.000 0.940 122 K CB 0.129 32.449 32.500 -0.301 0.000 0.729 122 K HN 0.445 nan 8.250 nan 0.000 0.451 123 H N 0.026 118.995 119.070 -0.168 0.000 2.507 123 H HA 0.216 4.744 4.556 -0.047 0.000 0.294 123 H C -0.311 174.974 175.328 -0.073 0.000 1.064 123 H CA -0.120 55.837 56.048 -0.151 0.000 1.138 123 H CB 0.351 29.968 29.762 -0.243 0.000 1.515 123 H HN 0.232 nan 8.280 nan 0.000 0.547 124 N N -0.583 118.132 118.700 0.026 0.000 2.778 124 N HA -0.172 4.543 4.740 -0.042 0.000 0.249 124 N C -0.750 174.799 175.510 0.065 0.000 1.069 124 N CA 0.880 53.940 53.050 0.017 0.000 0.831 124 N CB -1.647 36.839 38.487 -0.002 0.000 1.142 124 N HN 0.137 nan 8.380 nan 0.000 0.573 125 I N 1.461 122.111 120.570 0.133 0.000 2.304 125 I HA 0.310 4.455 4.170 -0.042 0.000 0.291 125 I C 0.759 177.130 176.117 0.423 0.000 1.018 125 I CA -0.799 60.637 61.300 0.226 0.000 1.260 125 I CB 1.264 39.385 38.000 0.201 0.000 1.390 125 I HN -0.056 nan 8.210 nan 0.000 0.475 126 V N 5.312 125.415 119.914 0.316 0.000 2.427 126 V HA 0.287 4.382 4.120 -0.042 0.000 0.286 126 V C 1.320 177.489 176.094 0.124 0.000 1.034 126 V CA -0.435 62.040 62.300 0.292 0.000 0.893 126 V CB 1.174 33.124 31.823 0.213 0.000 0.982 126 V HN 0.889 nan 8.190 nan 0.000 0.452 127 H N 4.679 123.623 119.070 -0.210 0.000 2.276 127 H HA -0.021 4.515 4.556 -0.033 0.000 0.301 127 H C 1.617 176.753 175.328 -0.320 0.000 1.073 127 H CA 2.272 57.931 56.048 -0.648 0.000 1.311 127 H CB 0.367 29.439 29.762 -1.150 0.000 1.379 127 H HN 0.745 nan 8.280 nan 0.000 0.494 128 R N -1.240 119.252 120.500 -0.013 0.000 3.590 128 R HA -0.130 4.185 4.340 -0.042 0.000 0.463 128 R C -0.305 175.995 176.300 -0.001 0.000 0.657 128 R CA 1.443 57.482 56.100 -0.101 0.000 1.512 128 R CB -1.291 28.808 30.300 -0.336 0.000 2.154 128 R HN 0.388 nan 8.270 nan 0.000 0.409 129 D N 0.561 121.086 120.400 0.208 0.000 2.837 129 D HA 0.163 4.778 4.640 -0.042 0.000 0.340 129 D C -0.367 175.883 176.300 -0.084 0.000 1.451 129 D CA -0.200 53.861 54.000 0.102 0.000 0.798 129 D CB 0.429 41.280 40.800 0.086 0.000 1.169 129 D HN 0.089 nan 8.370 nan 0.000 0.449 130 L N 2.355 123.396 121.223 -0.304 0.000 2.562 130 L HA 0.040 4.355 4.340 -0.042 0.000 0.271 130 L C 0.424 177.049 176.870 -0.409 0.000 1.167 130 L CA 1.034 55.567 54.840 -0.512 0.000 0.917 130 L CB 0.065 41.911 42.059 -0.354 0.000 1.187 130 L HN 0.014 nan 8.230 nan 0.000 0.482 131 K N 3.278 123.394 120.400 -0.474 0.000 2.533 131 K HA 0.502 4.797 4.320 -0.042 0.000 0.272 131 K C -2.555 173.799 176.600 -0.410 0.000 0.985 131 K CA -1.761 54.103 56.287 -0.706 0.000 0.876 131 K CB 1.171 33.257 32.500 -0.691 0.000 1.452 131 K HN -0.078 nan 8.250 nan 0.000 0.439 132 P HA -0.137 nan 4.420 nan 0.000 0.220 132 P C 0.249 177.545 177.300 -0.006 0.000 1.148 132 P CA 1.171 64.223 63.100 -0.080 0.000 0.803 132 P CB 0.162 31.919 31.700 0.096 0.000 0.782 133 E N -0.877 119.281 120.200 -0.069 0.000 2.268 133 E HA -0.105 4.220 4.350 -0.042 0.000 0.195 133 E C 1.162 177.746 176.600 -0.026 0.000 0.995 133 E CA 0.781 57.158 56.400 -0.038 0.000 0.836 133 E CB -0.644 28.969 29.700 -0.145 0.000 0.763 133 E HN 0.224 nan 8.360 nan 0.000 0.491 134 N N -0.061 118.596 118.700 -0.072 0.000 2.268 134 N HA 0.154 4.869 4.740 -0.042 0.000 0.204 134 N C -0.647 174.841 175.510 -0.036 0.000 1.124 134 N CA 0.226 53.255 53.050 -0.035 0.000 0.838 134 N CB 0.625 39.072 38.487 -0.066 0.000 0.994 134 N HN 0.135 nan 8.380 nan 0.000 0.489 135 I N 1.092 121.636 120.570 -0.043 0.000 2.418 135 I HA 0.271 4.416 4.170 -0.042 0.000 0.287 135 I C -0.765 175.335 176.117 -0.029 0.000 1.008 135 I CA -0.759 60.514 61.300 -0.046 0.000 1.104 135 I CB 1.681 39.641 38.000 -0.067 0.000 1.264 135 I HN -0.319 nan 8.210 nan 0.000 0.438 136 L N 6.832 128.010 121.223 -0.075 0.000 2.344 136 L HA 0.601 4.916 4.340 -0.042 0.000 0.272 136 L C -0.127 176.696 176.870 -0.078 0.000 1.035 136 L CA -0.204 54.588 54.840 -0.079 0.000 0.807 136 L CB 1.418 43.373 42.059 -0.172 0.000 1.237 136 L HN 0.418 nan 8.230 nan 0.000 0.442 143 D N -1.314 119.118 120.400 0.053 0.000 3.001 143 D HA 0.242 4.857 4.640 -0.042 0.000 0.183 143 D C 0.589 176.922 176.300 0.056 0.000 1.502 143 D CA 1.430 55.457 54.000 0.045 0.000 1.490 143 D CB 1.005 41.825 40.800 0.033 0.000 1.274 143 D HN 0.588 nan 8.370 nan 0.000 0.269 144 C N 0.770 120.108 119.300 0.063 0.000 4.717 144 C HA 0.268 4.703 4.460 -0.042 0.000 0.495 144 C C -0.815 174.206 174.990 0.053 0.000 1.530 144 C CA -0.356 58.695 59.018 0.055 0.000 2.309 144 C CB 0.467 28.232 27.740 0.041 0.000 3.351 144 C HN 0.244 nan 8.230 nan 0.000 0.587 145 D N 1.903 122.349 120.400 0.076 0.000 2.308 145 D HA 0.497 5.112 4.640 -0.042 0.000 0.251 145 D C 0.058 176.390 176.300 0.054 0.000 1.127 145 D CA 0.598 54.641 54.000 0.072 0.000 0.876 145 D CB 0.983 41.852 40.800 0.114 0.000 1.176 145 D HN 0.469 nan 8.370 nan 0.000 0.446 146 I N 0.737 121.304 120.570 -0.005 0.000 2.493 146 I HA 0.561 4.706 4.170 -0.042 0.000 0.298 146 I C 0.116 176.178 176.117 -0.092 0.000 0.998 146 I CA -0.777 60.490 61.300 -0.054 0.000 1.137 146 I CB 1.173 39.143 38.000 -0.050 0.000 1.310 146 I HN 0.212 nan 8.210 nan 0.000 0.445 147 K N 5.650 125.949 120.400 -0.168 0.000 2.507 147 K HA 0.743 5.038 4.320 -0.042 0.000 0.251 147 K C -1.378 175.179 176.600 -0.073 0.000 0.943 147 K CA -0.324 55.876 56.287 -0.145 0.000 0.794 147 K CB 2.468 34.795 32.500 -0.288 0.000 1.188 147 K HN 0.723 nan 8.250 nan 0.000 0.428 148 I N 5.391 125.985 120.570 0.040 0.000 2.371 148 I HA 0.252 4.397 4.170 -0.042 0.000 0.290 148 I C 0.501 176.730 176.117 0.187 0.000 1.028 148 I CA -0.681 60.696 61.300 0.127 0.000 1.345 148 I CB 0.363 38.528 38.000 0.275 0.000 1.407 148 I HN 0.520 nan 8.210 nan 0.000 0.501 149 I N 2.373 123.042 120.570 0.166 0.000 2.783 149 I HA 0.451 4.596 4.170 -0.042 0.000 0.312 149 I C -0.005 176.263 176.117 0.251 0.000 0.988 149 I CA -0.466 60.938 61.300 0.174 0.000 1.182 149 I CB 1.049 39.119 38.000 0.118 0.000 1.368 149 I HN 0.554 nan 8.210 nan 0.000 0.511 150 D N 1.342 121.839 120.400 0.162 0.000 2.882 150 D HA -0.281 4.334 4.640 -0.042 0.000 0.229 150 D C -0.404 175.874 176.300 -0.036 0.000 1.167 150 D CA 0.977 55.021 54.000 0.074 0.000 0.759 150 D CB -1.571 39.333 40.800 0.173 0.000 1.088 150 D HN 0.508 nan 8.370 nan 0.000 0.425 151 F N 0.944 120.877 119.950 -0.030 0.000 2.519 151 F HA 0.370 4.865 4.527 -0.054 0.000 0.375 151 F C 1.759 177.490 175.800 -0.114 0.000 1.084 151 F CA 1.417 59.380 58.000 -0.063 0.000 1.147 151 F CB 0.235 39.316 39.000 0.135 0.000 1.088 151 F HN 0.222 nan 8.300 nan 0.000 0.555 152 G N 4.407 113.177 108.800 -0.050 0.000 2.194 152 G HA2 -0.283 3.652 3.960 -0.042 0.000 0.236 152 G HA3 -0.283 3.652 3.960 -0.042 0.000 0.236 152 G C 1.069 175.923 174.900 -0.078 0.000 0.987 152 G CA 0.217 45.331 45.100 0.022 0.000 0.635 152 G HN 0.633 nan 8.290 nan 0.000 0.520 153 L N 1.740 122.888 121.223 -0.126 0.000 2.217 153 L HA -0.011 4.304 4.340 -0.042 0.000 0.211 153 L C 3.082 179.930 176.870 -0.037 0.000 1.107 153 L CA 1.928 56.687 54.840 -0.134 0.000 0.783 153 L CB -0.433 41.424 42.059 -0.336 0.000 0.919 153 L HN 0.543 nan 8.230 nan 0.000 0.442 154 S N -1.150 114.574 115.700 0.040 0.000 2.442 154 S HA -0.169 4.276 4.470 -0.042 0.000 0.236 154 S C 1.952 176.543 174.600 -0.015 0.000 1.007 154 S CA 1.384 59.655 58.200 0.119 0.000 0.965 154 S CB -0.763 62.437 63.200 -0.000 0.000 0.773 154 S HN 0.585 nan 8.310 nan 0.000 0.504 155 T N -1.751 112.751 114.554 -0.087 0.000 3.023 155 T HA 0.060 4.385 4.350 -0.042 0.000 0.266 155 T C 1.853 176.446 174.700 -0.180 0.000 1.093 155 T CA 0.892 62.934 62.100 -0.097 0.000 1.129 155 T CB -0.976 67.863 68.868 -0.048 0.000 0.899 155 T HN 0.527 nan 8.240 nan 0.000 0.491 156 C N 0.087 119.200 119.300 -0.313 0.000 2.507 156 C HA 0.475 4.910 4.460 -0.042 0.000 0.280 156 C C 0.238 174.710 174.990 -0.865 0.000 1.345 156 C CA -0.625 57.962 59.018 -0.718 0.000 1.736 156 C CB -0.871 26.211 27.740 -1.097 0.000 2.060 156 C HN 0.492 nan 8.230 nan 0.000 0.498 157 F N 0.123 120.044 119.950 -0.048 0.000 2.565 157 F HA 0.525 5.056 4.527 0.007 0.000 0.313 157 F C -0.125 175.794 175.800 0.198 0.000 1.091 157 F CA -0.801 57.227 58.000 0.047 0.000 0.915 157 F CB 0.815 39.803 39.000 -0.020 0.000 1.208 157 F HN -0.170 nan 8.300 nan 0.000 0.453 158 Q N 2.072 122.062 119.800 0.318 0.000 2.314 158 Q HA 0.322 4.637 4.340 -0.042 0.000 0.258 158 Q C -0.688 175.385 176.000 0.122 0.000 0.954 158 Q CA -0.043 55.860 55.803 0.166 0.000 0.890 158 Q CB 0.926 29.722 28.738 0.097 0.000 1.210 158 Q HN 0.640 nan 8.270 nan 0.000 0.410 159 Q N 1.631 121.384 119.800 -0.078 0.000 2.185 159 Q HA 0.353 4.668 4.340 -0.042 0.000 0.225 159 Q C -0.505 175.394 176.000 -0.168 0.000 0.983 159 Q CA -0.969 54.649 55.803 -0.309 0.000 0.950 159 Q CB 0.636 29.079 28.738 -0.493 0.000 1.176 159 Q HN 0.580 nan 8.270 nan 0.000 0.510 160 N N 0.972 119.557 118.700 -0.191 0.000 2.492 160 N HA 0.052 4.767 4.740 -0.042 0.000 0.262 160 N C -0.378 175.071 175.510 -0.102 0.000 1.202 160 N CA 0.352 53.334 53.050 -0.112 0.000 0.926 160 N CB 0.700 39.128 38.487 -0.099 0.000 1.078 160 N HN 0.599 nan 8.380 nan 0.000 0.454 161 T N -1.819 112.695 114.554 -0.066 0.000 3.533 161 T HA 0.238 4.563 4.350 -0.042 0.000 0.275 161 T C 0.298 174.975 174.700 -0.040 0.000 1.000 161 T CA -0.784 61.282 62.100 -0.056 0.000 1.015 161 T CB 0.325 69.164 68.868 -0.048 0.000 1.153 161 T HN 0.073 nan 8.240 nan 0.000 0.504 162 K N 0.555 120.932 120.400 -0.037 0.000 2.149 162 K HA 0.528 4.823 4.320 -0.042 0.000 0.245 162 K C 2.147 178.734 176.600 -0.023 0.000 1.024 162 K CA 0.225 56.497 56.287 -0.025 0.000 0.899 162 K CB 0.072 32.560 32.500 -0.020 0.000 1.038 162 K HN 0.329 nan 8.250 nan 0.000 0.496 163 M N 1.281 120.873 119.600 -0.014 0.000 2.089 163 M HA -0.243 4.212 4.480 -0.042 0.000 0.257 163 M C 2.228 178.522 176.300 -0.010 0.000 1.071 163 M CA 2.713 58.007 55.300 -0.010 0.000 1.096 163 M CB -1.316 31.284 32.600 -0.001 0.000 1.330 163 M HN 0.717 nan 8.290 nan 0.000 0.403 164 K N -0.548 119.849 120.400 -0.006 0.000 2.063 164 K HA -0.242 4.053 4.320 -0.042 0.000 0.208 164 K C 1.892 178.481 176.600 -0.018 0.000 1.048 164 K CA 1.982 58.268 56.287 -0.003 0.000 0.928 164 K CB -0.489 32.010 32.500 -0.001 0.000 0.713 164 K HN 0.725 nan 8.250 nan 0.000 0.442 165 D N 0.315 120.695 120.400 -0.034 0.000 2.097 165 D HA -0.153 4.462 4.640 -0.042 0.000 0.195 165 D C 2.104 178.379 176.300 -0.041 0.000 0.989 165 D CA 1.061 55.031 54.000 -0.050 0.000 0.827 165 D CB -0.054 40.705 40.800 -0.069 0.000 0.966 165 D HN 0.279 nan 8.370 nan 0.000 0.456 166 R N 0.598 121.073 120.500 -0.041 0.000 2.075 166 R HA -0.057 4.258 4.340 -0.042 0.000 0.232 166 R C 2.649 178.911 176.300 -0.064 0.000 1.126 166 R CA 0.624 56.696 56.100 -0.048 0.000 0.963 166 R CB -0.547 29.727 30.300 -0.043 0.000 0.858 166 R HN 0.142 nan 8.270 nan 0.000 0.435 167 I N 0.051 120.584 120.570 -0.063 0.000 2.226 167 I HA -0.134 4.011 4.170 -0.042 0.000 0.245 167 I C 2.687 178.740 176.117 -0.106 0.000 1.100 167 I CA 1.496 62.721 61.300 -0.124 0.000 1.374 167 I CB -1.575 36.389 38.000 -0.060 0.000 1.057 167 I HN 0.491 nan 8.210 nan 0.000 0.413 168 G N -0.311 108.517 108.800 0.047 0.000 2.418 168 G HA2 -0.242 3.693 3.960 -0.042 0.000 0.217 168 G HA3 -0.242 3.693 3.960 -0.042 0.000 0.217 168 G C 1.754 176.814 174.900 0.265 0.000 1.158 168 G CA 1.415 46.637 45.100 0.204 0.000 0.771 168 G HN 0.461 nan 8.290 nan 0.000 0.545 169 T N 1.622 116.241 114.554 0.108 0.000 2.788 169 T HA 0.004 4.329 4.350 -0.042 0.000 0.268 169 T C 2.788 177.538 174.700 0.084 0.000 1.044 169 T CA 1.451 63.612 62.100 0.102 0.000 1.139 169 T CB -0.327 68.543 68.868 0.002 0.000 0.867 169 T HN 0.375 nan 8.240 nan 0.000 0.454 170 A N 0.322 123.111 122.820 -0.051 0.000 1.933 170 A HA -0.090 4.205 4.320 -0.042 0.000 0.218 170 A C 1.982 179.469 177.584 -0.161 0.000 1.175 170 A CA 1.335 53.277 52.037 -0.158 0.000 0.628 170 A CB -1.040 17.797 19.000 -0.271 0.000 0.814 170 A HN 0.643 nan 8.150 nan 0.000 0.444 171 Y N -2.122 118.108 120.300 -0.116 0.000 2.224 171 Y HA -0.251 4.273 4.550 -0.042 0.000 0.289 171 Y C 1.916 177.616 175.900 -0.333 0.000 1.146 171 Y CA 1.722 59.623 58.100 -0.332 0.000 1.182 171 Y CB -0.250 37.769 38.460 -0.734 0.000 0.983 171 Y HN 0.476 nan 8.280 nan 0.000 0.524 172 Y N -1.474 118.977 120.300 0.251 0.000 2.442 172 Y HA 0.211 4.736 4.550 -0.042 0.000 0.250 172 Y C 0.639 176.683 175.900 0.240 0.000 1.113 172 Y CA -0.894 57.348 58.100 0.237 0.000 1.273 172 Y CB 0.266 38.816 38.460 0.150 0.000 1.138 172 Y HN -0.077 nan 8.280 nan 0.000 0.522 173 I N 1.576 122.268 120.570 0.203 0.000 2.556 173 I HA 0.298 4.443 4.170 -0.042 0.000 0.284 173 I C 0.513 176.494 176.117 -0.227 0.000 1.114 173 I CA -0.401 60.907 61.300 0.014 0.000 1.418 173 I CB 0.476 38.435 38.000 -0.068 0.000 1.394 173 I HN 0.139 nan 8.210 nan 0.000 0.552 174 A N 8.593 131.143 122.820 -0.451 0.000 2.386 174 A HA 0.379 4.674 4.320 -0.042 0.000 0.248 174 A C -1.804 175.248 177.584 -0.888 0.000 1.082 174 A CA -1.122 50.227 52.037 -1.147 0.000 0.789 174 A CB -0.128 18.436 19.000 -0.726 0.000 1.025 174 A HN 0.673 nan 8.150 nan 0.000 0.490 175 P HA -0.164 nan 4.420 nan 0.000 0.216 175 P C 0.740 177.731 177.300 -0.514 0.000 1.150 175 P CA 1.654 64.301 63.100 -0.754 0.000 0.837 175 P CB 0.124 31.252 31.700 -0.953 0.000 0.786 176 E N -0.596 119.302 120.200 -0.502 0.000 2.110 176 E HA -0.118 4.207 4.350 -0.042 0.000 0.193 176 E C 1.951 178.433 176.600 -0.197 0.000 0.988 176 E CA 0.923 57.145 56.400 -0.297 0.000 0.804 176 E CB -1.399 28.163 29.700 -0.231 0.000 0.745 176 E HN 0.066 nan 8.360 nan 0.000 0.458 177 V N 1.069 120.860 119.914 -0.207 0.000 2.407 177 V HA -0.231 3.864 4.120 -0.042 0.000 0.248 177 V C 2.149 178.171 176.094 -0.121 0.000 1.055 177 V CA 1.443 63.672 62.300 -0.118 0.000 1.049 177 V CB -0.543 31.203 31.823 -0.127 0.000 0.662 177 V HN 0.244 nan 8.190 nan 0.000 0.455 178 L N -0.454 120.666 121.223 -0.173 0.000 2.056 178 L HA -0.116 4.199 4.340 -0.042 0.000 0.207 178 L C 2.663 179.468 176.870 -0.109 0.000 1.078 178 L CA 1.544 56.299 54.840 -0.142 0.000 0.749 178 L CB -0.628 41.327 42.059 -0.174 0.000 0.901 178 L HN 0.183 nan 8.230 nan 0.000 0.433 179 R N 0.167 120.594 120.500 -0.122 0.000 2.285 179 R HA -0.013 4.302 4.340 -0.042 0.000 0.213 179 R C 1.189 177.450 176.300 -0.064 0.000 1.068 179 R CA 0.750 56.798 56.100 -0.087 0.000 1.004 179 R CB -0.112 30.132 30.300 -0.093 0.000 0.873 179 R HN 0.568 nan 8.270 nan 0.000 0.467 180 G N 0.800 109.565 108.800 -0.059 0.000 2.159 180 G HA2 -0.222 3.713 3.960 -0.042 0.000 0.170 180 G HA3 -0.222 3.713 3.960 -0.042 0.000 0.170 180 G C 0.114 175.005 174.900 -0.015 0.000 1.007 180 G CA 0.065 45.147 45.100 -0.030 0.000 0.672 180 G HN 0.419 nan 8.290 nan 0.000 0.507 181 T N -1.698 112.842 114.554 -0.023 0.000 2.896 181 T HA 0.813 5.138 4.350 -0.042 0.000 0.297 181 T C -0.745 173.975 174.700 0.033 0.000 1.108 181 T CA -0.257 61.824 62.100 -0.032 0.000 1.004 181 T CB 2.815 71.629 68.868 -0.091 0.000 1.159 181 T HN 1.682 nan 8.240 nan 0.000 0.499 182 Y N -0.014 120.235 120.300 -0.086 0.000 2.581 182 Y HA 0.775 5.279 4.550 -0.076 0.000 0.337 182 Y C -1.348 174.508 175.900 -0.072 0.000 1.108 182 Y CA -1.057 56.992 58.100 -0.085 0.000 1.033 182 Y CB 1.363 39.779 38.460 -0.073 0.000 1.318 182 Y HN 0.946 nan 8.280 nan 0.000 0.459 183 D N 0.563 120.972 120.400 0.015 0.000 3.076 183 D HA 0.227 4.842 4.640 -0.042 0.000 0.301 183 D C 0.254 176.586 176.300 0.054 0.000 1.260 183 D CA -0.388 53.579 54.000 -0.055 0.000 1.027 183 D CB 0.272 41.004 40.800 -0.112 0.000 1.370 183 D HN 0.532 nan 8.370 nan 0.000 0.602 184 E N -0.112 120.035 120.200 -0.088 0.000 2.160 184 E HA -0.107 4.218 4.350 -0.042 0.000 0.195 184 E C 1.444 178.065 176.600 0.036 0.000 0.991 184 E CA 1.031 57.267 56.400 -0.272 0.000 0.810 184 E CB -0.202 29.167 29.700 -0.552 0.000 0.742 184 E HN 0.249 nan 8.360 nan 0.000 0.466 185 K N 0.582 121.024 120.400 0.070 0.000 2.360 185 K HA -0.067 4.228 4.320 -0.042 0.000 0.201 185 K C 2.128 178.832 176.600 0.173 0.000 1.046 185 K CA 1.147 57.514 56.287 0.133 0.000 0.945 185 K CB -0.620 31.931 32.500 0.085 0.000 0.750 185 K HN 0.488 nan 8.250 nan 0.000 0.464 186 C N -0.105 119.284 119.300 0.148 0.000 2.468 186 C HA 0.078 4.513 4.460 -0.042 0.000 0.277 186 C C 1.786 176.905 174.990 0.215 0.000 1.400 186 C CA 0.005 59.107 59.018 0.140 0.000 1.770 186 C CB -0.321 27.459 27.740 0.067 0.000 1.905 186 C HN 0.231 nan 8.230 nan 0.000 0.519 187 D N 1.340 121.893 120.400 0.255 0.000 2.183 187 D HA -0.027 4.588 4.640 -0.042 0.000 0.203 187 D C 2.381 178.837 176.300 0.260 0.000 0.969 187 D CA 1.044 55.206 54.000 0.270 0.000 0.842 187 D CB -0.070 40.983 40.800 0.420 0.000 0.957 187 D HN 0.449 nan 8.370 nan 0.000 0.484 188 V N 0.696 120.776 119.914 0.276 0.000 2.453 188 V HA -0.143 3.952 4.120 -0.042 0.000 0.247 188 V C 2.126 178.355 176.094 0.224 0.000 1.048 188 V CA 0.921 63.348 62.300 0.210 0.000 1.049 188 V CB -0.322 31.596 31.823 0.159 0.000 0.672 188 V HN 0.382 nan 8.190 nan 0.000 0.457 189 W N 1.263 122.612 121.300 0.081 0.000 2.333 189 W HA -0.217 4.419 4.660 -0.041 0.000 0.316 189 W C 2.487 179.063 176.519 0.096 0.000 1.215 189 W CA 2.204 59.586 57.345 0.062 0.000 1.278 189 W CB -0.555 28.915 29.460 0.015 0.000 1.154 189 W HN 0.326 nan 8.180 nan 0.000 0.486 190 S N 1.130 117.071 115.700 0.403 0.000 2.359 190 S HA -0.187 4.258 4.470 -0.042 0.000 0.224 190 S C 2.136 176.855 174.600 0.199 0.000 1.035 190 S CA 1.928 60.321 58.200 0.322 0.000 1.018 190 S CB -0.988 62.354 63.200 0.236 0.000 0.876 190 S HN 0.372 nan 8.310 nan 0.000 0.448 191 A N 1.472 124.394 122.820 0.169 0.000 1.972 191 A HA 0.052 4.347 4.320 -0.042 0.000 0.219 191 A C 2.309 179.989 177.584 0.159 0.000 1.169 191 A CA 1.726 53.869 52.037 0.177 0.000 0.635 191 A CB -1.364 17.822 19.000 0.308 0.000 0.810 191 A HN 0.528 nan 8.150 nan 0.000 0.446 192 G N -0.535 108.313 108.800 0.081 0.000 2.418 192 G HA2 -0.110 3.825 3.960 -0.042 0.000 0.217 192 G HA3 -0.110 3.825 3.960 -0.042 0.000 0.217 192 G C 1.508 176.378 174.900 -0.050 0.000 1.158 192 G CA 1.212 46.296 45.100 -0.026 0.000 0.771 192 G HN 0.314 nan 8.290 nan 0.000 0.545 193 V N 1.342 121.204 119.914 -0.087 0.000 2.295 193 V HA -0.173 3.922 4.120 -0.042 0.000 0.246 193 V C 2.812 179.007 176.094 0.168 0.000 1.049 193 V CA 1.624 63.913 62.300 -0.018 0.000 1.024 193 V CB -0.438 31.421 31.823 0.059 0.000 0.648 193 V HN 0.404 nan 8.190 nan 0.000 0.447 194 I N -0.471 120.241 120.570 0.235 0.000 2.163 194 I HA -0.280 3.865 4.170 -0.042 0.000 0.243 194 I C 2.443 178.632 176.117 0.119 0.000 1.085 194 I CA 1.523 62.941 61.300 0.196 0.000 1.347 194 I CB -0.481 37.567 38.000 0.081 0.000 1.044 194 I HN 0.319 nan 8.210 nan 0.000 0.408 195 L N 0.298 121.584 121.223 0.104 0.000 2.046 195 L HA -0.270 4.045 4.340 -0.042 0.000 0.208 195 L C 2.484 179.443 176.870 0.148 0.000 1.077 195 L CA 1.857 56.745 54.840 0.080 0.000 0.747 195 L CB -1.038 41.071 42.059 0.083 0.000 0.896 195 L HN 0.229 nan 8.230 nan 0.000 0.432 196 Y N -0.322 120.032 120.300 0.090 0.000 2.165 196 Y HA -0.286 4.239 4.550 -0.041 0.000 0.286 196 Y C 2.346 178.364 175.900 0.196 0.000 1.155 196 Y CA 2.123 60.364 58.100 0.233 0.000 1.164 196 Y CB -0.082 38.420 38.460 0.071 0.000 0.978 196 Y HN 0.240 nan 8.280 nan 0.000 0.513 197 I N -0.483 120.296 120.570 0.348 0.000 2.286 197 I HA -0.312 3.833 4.170 -0.042 0.000 0.245 197 I C 2.190 178.385 176.117 0.129 0.000 1.104 197 I CA 0.931 62.370 61.300 0.232 0.000 1.397 197 I CB -0.398 37.719 38.000 0.194 0.000 1.072 197 I HN 0.235 nan 8.210 nan 0.000 0.417 198 L N 0.238 121.497 121.223 0.061 0.000 2.081 198 L HA -0.249 4.066 4.340 -0.042 0.000 0.212 198 L C 2.420 179.354 176.870 0.108 0.000 1.080 198 L CA 1.551 56.386 54.840 -0.009 0.000 0.754 198 L CB -0.513 41.401 42.059 -0.242 0.000 0.893 198 L HN 0.312 nan 8.230 nan 0.000 0.433 199 L N -1.333 119.865 121.223 -0.041 0.000 2.202 199 L HA -0.048 4.267 4.340 -0.042 0.000 0.205 199 L C 2.590 179.208 176.870 -0.421 0.000 1.083 199 L CA 1.162 55.870 54.840 -0.221 0.000 0.790 199 L CB -0.277 41.559 42.059 -0.372 0.000 0.942 199 L HN 0.304 nan 8.230 nan 0.000 0.452 200 S N -1.266 114.173 115.700 -0.435 0.000 2.497 200 S HA 0.193 4.638 4.470 -0.042 0.000 0.218 200 S C 1.555 176.070 174.600 -0.142 0.000 1.023 200 S CA 0.446 58.370 58.200 -0.459 0.000 0.913 200 S CB 0.725 63.630 63.200 -0.492 0.000 0.800 200 S HN 0.425 nan 8.310 nan 0.000 0.505 201 G N 0.428 109.220 108.800 -0.015 0.000 2.147 201 G HA2 -0.181 3.754 3.960 -0.042 0.000 0.244 201 G HA3 -0.181 3.754 3.960 -0.042 0.000 0.244 201 G C 0.065 174.998 174.900 0.056 0.000 1.005 201 G CA 0.406 45.526 45.100 0.034 0.000 0.713 201 G HN 0.749 nan 8.290 nan 0.000 0.515 202 T N 1.035 115.666 114.554 0.129 0.000 2.952 202 T HA 0.574 4.899 4.350 -0.042 0.000 0.305 202 T C -2.890 171.952 174.700 0.236 0.000 1.064 202 T CA -0.905 61.292 62.100 0.161 0.000 1.008 202 T CB 3.011 71.996 68.868 0.195 0.000 1.078 202 T HN -0.011 nan 8.240 nan 0.000 0.459 203 P HA 0.185 nan 4.420 nan 0.000 0.271 203 P C -1.822 175.371 177.300 -0.179 0.000 1.220 203 P CA -1.346 61.712 63.100 -0.070 0.000 0.768 203 P CB 0.377 32.022 31.700 -0.092 0.000 0.848 204 P HA -0.106 nan 4.420 nan 0.000 0.217 204 P C -0.208 176.521 177.300 -0.952 0.000 1.150 204 P CA 1.460 63.734 63.100 -1.377 0.000 0.832 204 P CB 0.076 30.609 31.700 -1.946 0.000 0.787 205 F N 0.238 120.091 119.950 -0.162 0.000 2.403 205 F HA 0.357 4.860 4.527 -0.040 0.000 0.355 205 F C 0.425 176.253 175.800 0.047 0.000 1.119 205 F CA -1.372 56.557 58.000 -0.119 0.000 1.007 205 F CB 0.774 39.723 39.000 -0.086 0.000 1.194 205 F HN -0.102 nan 8.300 nan 0.000 0.443 206 Y N 0.434 120.839 120.300 0.175 0.000 2.650 206 Y HA 1.025 5.550 4.550 -0.041 0.000 0.331 206 Y C -0.023 175.956 175.900 0.132 0.000 1.082 206 Y CA -2.257 55.961 58.100 0.196 0.000 1.171 206 Y CB 1.731 40.264 38.460 0.122 0.000 1.326 206 Y HN 0.762 nan 8.280 nan 0.000 0.513 207 G N -1.366 107.657 108.800 0.372 0.000 2.368 207 G HA2 0.405 4.340 3.960 -0.042 0.000 0.303 207 G HA3 0.405 4.340 3.960 -0.042 0.000 0.303 207 G C -0.487 174.516 174.900 0.171 0.000 1.590 207 G CA -0.394 44.834 45.100 0.213 0.000 0.938 207 G HN 0.870 nan 8.290 nan 0.000 0.675 208 K N -1.096 119.386 120.400 0.137 0.000 2.486 208 K HA 0.370 4.665 4.320 -0.042 0.000 0.194 208 K C 0.811 177.459 176.600 0.080 0.000 1.033 208 K CA 1.783 58.137 56.287 0.111 0.000 1.004 208 K CB -0.535 32.023 32.500 0.097 0.000 0.798 208 K HN 1.626 nan 8.250 nan 0.000 0.495 209 N N -3.067 115.669 118.700 0.060 0.000 2.825 209 N HA 0.097 4.813 4.740 -0.042 0.000 0.253 209 N C 0.372 175.877 175.510 -0.008 0.000 1.426 209 N CA -0.352 52.720 53.050 0.036 0.000 0.851 209 N CB 0.835 39.358 38.487 0.061 0.000 1.470 209 N HN -0.010 nan 8.380 nan 0.000 0.517 210 E N -0.624 119.565 120.200 -0.018 0.000 2.070 210 E HA -0.301 4.024 4.350 -0.042 0.000 0.197 210 E C 0.894 177.479 176.600 -0.025 0.000 1.004 210 E CA 1.429 57.794 56.400 -0.058 0.000 0.805 210 E CB -0.192 29.489 29.700 -0.033 0.000 0.744 210 E HN 0.601 nan 8.360 nan 0.000 0.451 211 Y N 1.846 122.103 120.300 -0.071 0.000 2.097 211 Y HA -0.255 4.270 4.550 -0.042 0.000 0.282 211 Y C 1.889 177.752 175.900 -0.062 0.000 1.152 211 Y CA 2.317 60.380 58.100 -0.061 0.000 1.136 211 Y CB -0.299 38.136 38.460 -0.041 0.000 0.975 211 Y HN 0.082 nan 8.280 nan 0.000 0.498 212 D N 0.179 120.567 120.400 -0.019 0.000 2.117 212 D HA -0.187 4.428 4.640 -0.042 0.000 0.197 212 D C 2.281 178.481 176.300 -0.166 0.000 0.987 212 D CA 1.885 55.828 54.000 -0.094 0.000 0.829 212 D CB -0.392 40.434 40.800 0.044 0.000 0.961 212 D HN 0.474 nan 8.370 nan 0.000 0.460 213 I N 0.384 120.866 120.570 -0.146 0.000 2.179 213 I HA -0.244 3.901 4.170 -0.042 0.000 0.242 213 I C 2.348 178.346 176.117 -0.199 0.000 1.088 213 I CA 0.808 62.008 61.300 -0.166 0.000 1.357 213 I CB -0.187 37.644 38.000 -0.282 0.000 1.051 213 I HN -0.012 nan 8.210 nan 0.000 0.409 214 L N 0.270 121.348 121.223 -0.242 0.000 2.141 214 L HA -0.179 4.136 4.340 -0.042 0.000 0.209 214 L C 2.569 179.267 176.870 -0.288 0.000 1.094 214 L CA 1.092 55.779 54.840 -0.255 0.000 0.763 214 L CB -0.568 41.356 42.059 -0.225 0.000 0.908 214 L HN 0.210 nan 8.230 nan 0.000 0.437 215 K N 0.125 120.307 120.400 -0.363 0.000 2.097 215 K HA -0.121 4.174 4.320 -0.042 0.000 0.205 215 K C 2.206 178.684 176.600 -0.202 0.000 1.050 215 K CA 1.106 57.195 56.287 -0.330 0.000 0.938 215 K CB -0.098 32.144 32.500 -0.430 0.000 0.718 215 K HN 0.344 nan 8.250 nan 0.000 0.442 216 R N 0.484 120.882 120.500 -0.171 0.000 2.090 216 R HA -0.031 4.284 4.340 -0.042 0.000 0.228 216 R C 2.373 178.631 176.300 -0.070 0.000 1.110 216 R CA 0.662 56.726 56.100 -0.061 0.000 0.973 216 R CB -0.257 30.012 30.300 -0.051 0.000 0.869 216 R HN -0.058 nan 8.270 nan 0.000 0.440 217 V N 1.259 120.994 119.914 -0.300 0.000 2.287 217 V HA -0.281 3.815 4.120 -0.042 0.000 0.248 217 V C 2.246 178.125 176.094 -0.358 0.000 1.053 217 V CA 2.012 63.924 62.300 -0.647 0.000 1.027 217 V CB -0.504 31.013 31.823 -0.510 0.000 0.646 217 V HN 0.395 nan 8.190 nan 0.000 0.447 218 E N -0.033 120.033 120.200 -0.223 0.000 2.097 218 E HA -0.248 4.077 4.350 -0.042 0.000 0.196 218 E C 2.150 178.767 176.600 0.027 0.000 1.000 218 E CA 1.987 58.321 56.400 -0.111 0.000 0.804 218 E CB -0.096 29.530 29.700 -0.124 0.000 0.740 218 E HN 0.671 nan 8.360 nan 0.000 0.454 219 T N -1.259 113.287 114.554 -0.013 0.000 2.985 219 T HA 0.053 4.379 4.350 -0.042 0.000 0.266 219 T C 1.350 176.063 174.700 0.021 0.000 1.076 219 T CA 0.880 62.964 62.100 -0.028 0.000 1.135 219 T CB -0.014 68.832 68.868 -0.037 0.000 0.890 219 T HN 0.471 nan 8.240 nan 0.000 0.480 220 G N 1.754 110.681 108.800 0.213 0.000 2.162 220 G HA2 -0.276 3.659 3.960 -0.042 0.000 0.260 220 G HA3 -0.276 3.659 3.960 -0.042 0.000 0.260 220 G C 0.012 175.268 174.900 0.593 0.000 0.976 220 G CA 0.078 45.481 45.100 0.506 0.000 0.655 220 G HN 0.487 nan 8.290 nan 0.000 0.533 221 K N 0.080 120.719 120.400 0.397 0.000 2.227 221 K HA 0.617 4.912 4.320 -0.042 0.000 0.280 221 K C -0.058 176.665 176.600 0.206 0.000 1.041 221 K CA -0.583 55.824 56.287 0.200 0.000 0.905 221 K CB 0.777 33.289 32.500 0.020 0.000 1.068 221 K HN 0.571 nan 8.250 nan 0.000 0.470 222 Y N -0.641 119.557 120.300 -0.169 0.000 2.689 222 Y HA 0.787 5.313 4.550 -0.041 0.000 0.333 222 Y C -1.469 174.203 175.900 -0.379 0.000 1.190 222 Y CA -1.457 56.391 58.100 -0.422 0.000 1.063 222 Y CB 1.274 39.215 38.460 -0.864 0.000 1.294 222 Y HN 0.472 nan 8.280 nan 0.000 0.466 223 A N 0.755 123.357 122.820 -0.362 0.000 2.498 223 A HA 0.718 5.013 4.320 -0.042 0.000 0.298 223 A C -1.830 175.465 177.584 -0.482 0.000 1.075 223 A CA -0.877 50.913 52.037 -0.411 0.000 0.714 223 A CB 0.726 19.630 19.000 -0.159 0.000 1.299 223 A HN 0.797 nan 8.150 nan 0.000 0.407 224 F N 0.755 120.511 119.950 -0.322 0.000 2.986 224 F HA 0.181 4.683 4.527 -0.042 0.000 0.297 224 F C 0.679 176.368 175.800 -0.184 0.000 1.210 224 F CA -0.159 57.493 58.000 -0.580 0.000 1.346 224 F CB 0.687 39.339 39.000 -0.580 0.000 1.007 224 F HN 0.600 nan 8.300 nan 0.000 0.512 225 D N 0.084 120.529 120.400 0.074 0.000 2.346 225 D HA 0.059 4.674 4.640 -0.042 0.000 0.206 225 D C 0.855 177.266 176.300 0.184 0.000 1.001 225 D CA 0.542 54.612 54.000 0.117 0.000 0.871 225 D CB 0.376 41.211 40.800 0.059 0.000 0.943 225 D HN 0.042 nan 8.370 nan 0.000 0.518 226 L N 2.506 123.909 121.223 0.300 0.000 2.453 226 L HA 0.081 4.396 4.340 -0.042 0.000 0.272 226 L C -0.974 176.039 176.870 0.239 0.000 1.182 226 L CA -1.188 53.814 54.840 0.270 0.000 0.858 226 L CB -0.100 42.156 42.059 0.328 0.000 1.120 226 L HN -0.113 nan 8.230 nan 0.000 0.474 227 P HA -0.250 nan 4.420 nan 0.000 0.217 227 P C 1.131 178.454 177.300 0.037 0.000 1.151 227 P CA 1.383 64.526 63.100 0.072 0.000 0.849 227 P CB 0.199 31.919 31.700 0.032 0.000 0.787 228 Q N -1.589 118.194 119.800 -0.027 0.000 2.268 228 Q HA -0.191 4.124 4.340 -0.042 0.000 0.210 228 Q C 1.887 177.714 176.000 -0.289 0.000 0.988 228 Q CA 1.679 57.369 55.803 -0.189 0.000 0.883 228 Q CB -0.766 27.792 28.738 -0.301 0.000 0.911 228 Q HN 0.439 nan 8.270 nan 0.000 0.430 229 W N -0.347 120.939 121.300 -0.022 0.000 2.863 229 W HA 0.106 4.740 4.660 -0.042 0.000 0.258 229 W C 2.198 178.689 176.519 -0.048 0.000 1.298 229 W CA -0.170 57.150 57.345 -0.043 0.000 1.451 229 W CB 0.182 29.654 29.460 0.020 0.000 1.107 229 W HN 0.024 nan 8.180 nan 0.000 0.641 230 R N 1.003 121.592 120.500 0.148 0.000 2.105 230 R HA -0.156 4.159 4.340 -0.042 0.000 0.239 230 R C 1.752 178.085 176.300 0.055 0.000 1.135 230 R CA 2.148 58.303 56.100 0.091 0.000 0.967 230 R CB -0.819 29.518 30.300 0.062 0.000 0.861 230 R HN 0.105 nan 8.270 nan 0.000 0.442 231 T N -2.669 111.903 114.554 0.029 0.000 3.215 231 T HA 0.389 4.714 4.350 -0.042 0.000 0.271 231 T C 0.465 175.179 174.700 0.022 0.000 1.012 231 T CA -0.554 61.559 62.100 0.021 0.000 0.899 231 T CB -0.290 68.582 68.868 0.007 0.000 1.089 231 T HN 0.030 nan 8.240 nan 0.000 0.552 232 I N 2.861 123.448 120.570 0.028 0.000 2.488 232 I HA 0.356 4.501 4.170 -0.042 0.000 0.299 232 I C 0.835 176.985 176.117 0.054 0.000 0.984 232 I CA -1.032 60.289 61.300 0.036 0.000 1.250 232 I CB 1.621 39.621 38.000 0.001 0.000 1.389 232 I HN 0.316 nan 8.210 nan 0.000 0.488 233 S N 2.900 118.658 115.700 0.097 0.000 2.572 233 S HA 0.035 4.480 4.470 -0.042 0.000 0.279 233 S C 0.654 175.265 174.600 0.019 0.000 1.341 233 S CA -0.613 57.654 58.200 0.111 0.000 1.043 233 S CB 1.020 64.376 63.200 0.261 0.000 0.887 233 S HN 0.561 nan 8.310 nan 0.000 0.516 234 D N 1.475 121.889 120.400 0.023 0.000 2.149 234 D HA -0.123 4.492 4.640 -0.042 0.000 0.198 234 D C 1.245 177.544 176.300 -0.002 0.000 0.990 234 D CA 1.417 55.405 54.000 -0.020 0.000 0.839 234 D CB -0.339 40.469 40.800 0.014 0.000 0.948 234 D HN 0.647 nan 8.370 nan 0.000 0.460 235 D N 0.464 120.926 120.400 0.103 0.000 2.117 235 D HA -0.107 4.508 4.640 -0.042 0.000 0.197 235 D C 2.040 178.342 176.300 0.003 0.000 0.987 235 D CA 1.252 55.386 54.000 0.223 0.000 0.829 235 D CB -0.272 40.783 40.800 0.424 0.000 0.961 235 D HN 0.157 nan 8.370 nan 0.000 0.460 236 A N 1.016 123.638 122.820 -0.330 0.000 1.898 236 A HA -0.191 4.104 4.320 -0.042 0.000 0.216 236 A C 2.072 179.342 177.584 -0.523 0.000 1.181 236 A CA 1.414 52.902 52.037 -0.915 0.000 0.620 236 A CB -0.337 18.140 19.000 -0.871 0.000 0.819 236 A HN 0.142 nan 8.150 nan 0.000 0.442 237 K N -0.598 119.553 120.400 -0.415 0.000 2.097 237 K HA -0.166 4.130 4.320 -0.042 0.000 0.205 237 K C 1.801 178.268 176.600 -0.222 0.000 1.050 237 K CA 1.472 57.407 56.287 -0.586 0.000 0.938 237 K CB -0.219 31.744 32.500 -0.895 0.000 0.718 237 K HN 0.581 nan 8.250 nan 0.000 0.442 238 D N 0.861 121.191 120.400 -0.117 0.000 2.097 238 D HA -0.187 4.429 4.640 -0.042 0.000 0.195 238 D C 1.814 178.108 176.300 -0.010 0.000 0.989 238 D CA 0.763 54.785 54.000 0.035 0.000 0.827 238 D CB 0.025 40.931 40.800 0.176 0.000 0.966 238 D HN -0.025 nan 8.370 nan 0.000 0.456 239 L N 0.634 121.688 121.223 -0.283 0.000 1.970 239 L HA -0.126 4.189 4.340 -0.042 0.000 0.212 239 L C 2.198 178.966 176.870 -0.170 0.000 1.071 239 L CA 1.699 56.242 54.840 -0.496 0.000 0.751 239 L CB -0.849 40.772 42.059 -0.729 0.000 0.889 239 L HN 0.251 nan 8.230 nan 0.000 0.432 240 I N -0.832 119.672 120.570 -0.110 0.000 2.208 240 I HA -0.343 3.802 4.170 -0.042 0.000 0.245 240 I C 2.700 178.870 176.117 0.088 0.000 1.097 240 I CA 1.332 62.645 61.300 0.021 0.000 1.363 240 I CB -0.411 37.685 38.000 0.161 0.000 1.051 240 I HN 0.285 nan 8.210 nan 0.000 0.413 241 R N 0.839 121.454 120.500 0.191 0.000 2.091 241 R HA -0.174 4.141 4.340 -0.042 0.000 0.238 241 R C 2.304 178.696 176.300 0.153 0.000 1.136 241 R CA 1.462 57.704 56.100 0.238 0.000 0.959 241 R CB -0.177 30.256 30.300 0.222 0.000 0.856 241 R HN 0.376 nan 8.270 nan 0.000 0.437 242 K N -0.158 120.303 120.400 0.102 0.000 2.155 242 K HA -0.049 4.246 4.320 -0.042 0.000 0.203 242 K C 2.044 178.692 176.600 0.079 0.000 1.052 242 K CA 1.252 57.599 56.287 0.099 0.000 0.948 242 K CB 0.043 32.603 32.500 0.099 0.000 0.728 242 K HN 0.173 nan 8.250 nan 0.000 0.448 243 M N 0.304 119.920 119.600 0.027 0.000 2.334 243 M HA -0.021 4.434 4.480 -0.042 0.000 0.266 243 M C 1.261 177.537 176.300 -0.040 0.000 1.082 243 M CA 1.085 56.388 55.300 0.005 0.000 1.141 243 M CB 0.184 32.764 32.600 -0.032 0.000 1.380 243 M HN 0.020 nan 8.290 nan 0.000 0.440 244 L N 0.356 121.492 121.223 -0.144 0.000 2.783 244 L HA 0.153 4.468 4.340 -0.042 0.000 0.236 244 L C 0.046 177.009 176.870 0.155 0.000 1.225 244 L CA -0.381 54.226 54.840 -0.388 0.000 1.026 244 L CB -0.732 40.834 42.059 -0.821 0.000 1.314 244 L HN 0.069 nan 8.230 nan 0.000 0.489 245 T N 0.087 114.796 114.554 0.258 0.000 2.902 245 T HA -0.070 4.255 4.350 -0.042 0.000 0.301 245 T C 0.911 175.869 174.700 0.429 0.000 1.012 245 T CA 0.040 62.331 62.100 0.318 0.000 1.151 245 T CB 0.856 69.861 68.868 0.228 0.000 0.946 245 T HN 0.116 nan 8.240 nan 0.000 0.542 246 F N 3.047 123.120 119.950 0.206 0.000 2.026 246 F HA -0.130 4.375 4.527 -0.038 0.000 0.296 246 F C 1.619 177.369 175.800 -0.084 0.000 1.133 246 F CA 1.454 59.477 58.000 0.040 0.000 1.188 246 F CB -0.079 38.809 39.000 -0.187 0.000 0.968 246 F HN 0.591 nan 8.300 nan 0.000 0.476 247 H N 2.194 121.349 119.070 0.142 0.000 2.819 247 H HA 0.103 4.633 4.556 -0.043 0.000 0.303 247 H C -1.417 173.911 175.328 -0.001 0.000 1.058 247 H CA -1.734 54.314 56.048 0.001 0.000 1.471 247 H CB 0.260 30.078 29.762 0.092 0.000 1.480 247 H HN 0.152 nan 8.280 nan 0.000 0.517 248 P HA -0.190 nan 4.420 nan 0.000 0.215 248 P C 1.446 178.787 177.300 0.067 0.000 1.153 248 P CA 1.619 64.743 63.100 0.039 0.000 0.853 248 P CB 0.223 31.910 31.700 -0.023 0.000 0.788 249 S N -0.291 115.446 115.700 0.061 0.000 2.419 249 S HA -0.087 4.358 4.470 -0.042 0.000 0.233 249 S C 2.008 176.652 174.600 0.073 0.000 1.016 249 S CA 0.951 59.178 58.200 0.046 0.000 0.974 249 S CB -1.492 61.716 63.200 0.014 0.000 0.786 249 S HN 0.128 nan 8.310 nan 0.000 0.492 250 L N 0.137 121.432 121.223 0.121 0.000 2.529 250 L HA 0.298 4.613 4.340 -0.042 0.000 0.223 250 L C 1.521 178.471 176.870 0.133 0.000 1.113 250 L CA -0.193 54.726 54.840 0.131 0.000 0.861 250 L CB -0.080 42.089 42.059 0.183 0.000 1.012 250 L HN 0.186 nan 8.230 nan 0.000 0.461 251 R N 0.534 121.116 120.500 0.136 0.000 2.594 251 R HA 0.182 4.498 4.340 -0.042 0.000 0.272 251 R C -0.141 176.222 176.300 0.104 0.000 1.074 251 R CA -0.213 55.970 56.100 0.138 0.000 1.105 251 R CB 0.945 31.341 30.300 0.161 0.000 1.008 251 R HN -0.170 nan 8.270 nan 0.000 0.472 252 I N 2.519 123.145 120.570 0.093 0.000 2.779 252 I HA 0.027 4.172 4.170 -0.042 0.000 0.285 252 I C 0.885 177.035 176.117 0.055 0.000 1.134 252 I CA -0.009 61.330 61.300 0.066 0.000 1.398 252 I CB 1.209 39.242 38.000 0.056 0.000 1.404 252 I HN 0.937 nan 8.210 nan 0.000 0.587 253 T N 3.236 117.817 114.554 0.045 0.000 2.754 253 T HA 0.472 4.797 4.350 -0.042 0.000 0.286 253 T C 1.305 176.008 174.700 0.004 0.000 0.997 253 T CA -0.030 62.102 62.100 0.054 0.000 0.982 253 T CB 0.938 69.838 68.868 0.054 0.000 1.027 253 T HN 0.945 nan 8.240 nan 0.000 0.529 254 A N 0.616 123.455 122.820 0.031 0.000 1.969 254 A HA 0.029 4.324 4.320 -0.042 0.000 0.218 254 A C 2.451 179.979 177.584 -0.093 0.000 1.169 254 A CA 1.754 53.747 52.037 -0.074 0.000 0.635 254 A CB -1.608 17.349 19.000 -0.071 0.000 0.810 254 A HN 0.911 nan 8.150 nan 0.000 0.445 255 T N 0.012 114.556 114.554 -0.017 0.000 2.821 255 T HA -0.151 4.174 4.350 -0.042 0.000 0.267 255 T C 1.996 176.692 174.700 -0.007 0.000 1.046 255 T CA 1.668 63.770 62.100 0.004 0.000 1.139 255 T CB -0.217 68.666 68.868 0.025 0.000 0.871 255 T HN 0.627 nan 8.240 nan 0.000 0.454 256 Q N -0.142 119.649 119.800 -0.015 0.000 2.167 256 Q HA -0.064 4.251 4.340 -0.042 0.000 0.202 256 Q C 2.603 178.593 176.000 -0.017 0.000 0.970 256 Q CA 1.047 56.854 55.803 0.006 0.000 0.855 256 Q CB -0.380 28.373 28.738 0.025 0.000 0.911 256 Q HN 0.531 nan 8.270 nan 0.000 0.438 257 C N 0.327 119.512 119.300 -0.192 0.000 2.462 257 C HA -0.110 4.325 4.460 -0.042 0.000 0.278 257 C C 2.445 177.302 174.990 -0.221 0.000 1.253 257 C CA 0.363 59.095 59.018 -0.477 0.000 1.713 257 C CB -0.948 25.965 27.740 -1.378 0.000 2.049 257 C HN 0.546 nan 8.230 nan 0.000 0.477 258 L N 0.431 121.592 121.223 -0.103 0.000 2.261 258 L HA -0.162 4.153 4.340 -0.042 0.000 0.216 258 L C 1.819 178.793 176.870 0.174 0.000 1.114 258 L CA 1.704 56.656 54.840 0.185 0.000 0.777 258 L CB -0.372 41.777 42.059 0.150 0.000 0.910 258 L HN 0.530 nan 8.230 nan 0.000 0.440 259 E N -2.418 117.855 120.200 0.122 0.000 2.583 259 E HA 0.033 4.358 4.350 -0.042 0.000 0.213 259 E C 0.098 176.777 176.600 0.131 0.000 0.989 259 E CA -0.258 56.208 56.400 0.110 0.000 0.991 259 E CB 0.337 30.076 29.700 0.065 0.000 1.040 259 E HN 0.290 nan 8.360 nan 0.000 0.481 260 H N 1.307 120.439 119.070 0.103 0.000 2.928 260 H HA 0.010 4.541 4.556 -0.042 0.000 0.338 260 H C -1.747 173.681 175.328 0.166 0.000 1.047 260 H CA -1.251 54.879 56.048 0.136 0.000 1.435 260 H CB 1.268 31.139 29.762 0.180 0.000 1.428 260 H HN -0.084 nan 8.280 nan 0.000 0.590 261 P HA -0.186 nan 4.420 nan 0.000 0.218 261 P C 1.304 178.740 177.300 0.226 0.000 1.146 261 P CA 1.290 64.400 63.100 0.017 0.000 0.820 261 P CB -0.152 31.490 31.700 -0.096 0.000 0.778 262 W N -0.228 121.297 121.300 0.376 0.000 2.381 262 W HA -0.097 4.538 4.660 -0.043 0.000 0.301 262 W C 1.904 178.603 176.519 0.300 0.000 1.205 262 W CA 0.931 58.482 57.345 0.344 0.000 1.285 262 W CB -0.792 28.895 29.460 0.378 0.000 1.133 262 W HN -0.209 nan 8.180 nan 0.000 0.521 263 I N 0.762 121.541 120.570 0.349 0.000 2.315 263 I HA -0.301 3.844 4.170 -0.042 0.000 0.248 263 I C 2.424 178.546 176.117 0.009 0.000 1.117 263 I CA 1.754 63.135 61.300 0.135 0.000 1.404 263 I CB -0.760 37.434 38.000 0.322 0.000 1.071 263 I HN 0.096 nan 8.210 nan 0.000 0.419 264 Q N 0.053 119.871 119.800 0.031 0.000 2.172 264 Q HA -0.178 4.137 4.340 -0.042 0.000 0.200 264 Q C 2.450 178.371 176.000 -0.132 0.000 0.964 264 Q CA 1.663 57.449 55.803 -0.029 0.000 0.855 264 Q CB -0.312 28.424 28.738 -0.004 0.000 0.918 264 Q HN 0.596 nan 8.270 nan 0.000 0.444 265 K N 0.432 120.686 120.400 -0.243 0.000 2.211 265 K HA -0.125 4.170 4.320 -0.042 0.000 0.203 265 K C 1.042 177.244 176.600 -0.664 0.000 1.050 265 K CA 1.255 57.253 56.287 -0.481 0.000 0.945 265 K CB -0.562 31.544 32.500 -0.657 0.000 0.732 265 K HN 0.335 nan 8.250 nan 0.000 0.451 266 Y N -0.100 120.038 120.300 -0.270 0.000 2.607 266 Y HA 0.490 5.015 4.550 -0.042 0.000 0.266 266 Y C 1.442 177.171 175.900 -0.285 0.000 1.178 266 Y CA -0.251 57.653 58.100 -0.327 0.000 1.226 266 Y CB -0.071 38.075 38.460 -0.523 0.000 1.144 266 Y HN 0.359 nan 8.280 nan 0.000 0.528 267 S N 0.000 115.639 115.700 -0.101 0.000 2.498 267 S HA 0.000 4.445 4.470 -0.042 0.000 0.327 267 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 267 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 267 S HN 0.000 nan 8.310 nan 0.000 0.517