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 1r24_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQITSS LSVSLGDRVI IScRASQDIG NFLNWYQQKP DGSLKLLIYY DATA SEQUENCE TSRLQSGVPS RFSGWGSGTD YSLTISNLEE EDIATFFcQQ GKTLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIV 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.261 176.300 -0.065 0.000 2.045 1 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 2 I N 1.458 121.982 120.570 -0.076 0.000 2.634 2 I HA 0.023 4.190 4.170 -0.005 0.000 0.284 2 I C 0.878 176.972 176.117 -0.038 0.000 1.124 2 I CA 0.009 61.276 61.300 -0.055 0.000 1.417 2 I CB 0.478 38.437 38.000 -0.069 0.000 1.396 2 I HN 0.103 nan 8.210 nan 0.000 0.571 3 Q N 3.941 123.732 119.800 -0.016 0.000 2.259 3 Q HA 0.443 4.780 4.340 -0.005 0.000 0.246 3 Q C -0.659 175.343 176.000 0.004 0.000 0.920 3 Q CA -0.512 55.291 55.803 -0.001 0.000 0.895 3 Q CB 1.592 30.337 28.738 0.012 0.000 1.220 3 Q HN 0.399 nan 8.270 nan 0.000 0.439 4 M N 1.164 120.772 119.600 0.014 0.000 2.364 4 M HA 0.441 4.918 4.480 -0.005 0.000 0.334 4 M C -1.358 174.975 176.300 0.053 0.000 1.107 4 M CA -0.154 55.156 55.300 0.017 0.000 0.988 4 M CB 2.070 34.669 32.600 -0.000 0.000 1.673 4 M HN 0.561 nan 8.290 nan 0.000 0.441 5 T N 3.425 118.020 114.554 0.068 0.000 2.928 5 T HA 0.456 4.803 4.350 -0.005 0.000 0.296 5 T C -0.928 173.843 174.700 0.118 0.000 1.000 5 T CA -0.751 61.402 62.100 0.089 0.000 0.989 5 T CB 1.335 70.249 68.868 0.078 0.000 1.005 5 T HN 0.582 nan 8.240 nan 0.000 0.442 6 Q N 3.029 122.911 119.800 0.135 0.000 2.394 6 Q HA 0.398 4.736 4.340 -0.005 0.000 0.259 6 Q C -0.280 175.800 176.000 0.134 0.000 1.021 6 Q CA -0.851 55.054 55.803 0.171 0.000 0.805 6 Q CB 0.786 29.645 28.738 0.202 0.000 1.226 6 Q HN 0.603 nan 8.270 nan 0.000 0.476 7 I N 0.580 121.224 120.570 0.122 0.000 2.312 7 I HA 0.438 4.605 4.170 -0.005 0.000 0.291 7 I C -0.435 175.729 176.117 0.078 0.000 1.031 7 I CA -0.288 61.065 61.300 0.089 0.000 1.293 7 I CB 0.176 38.222 38.000 0.076 0.000 1.403 7 I HN 0.510 nan 8.210 nan 0.000 0.484 8 T N 3.879 118.472 114.554 0.064 0.000 2.007 8 T HA -0.079 4.268 4.350 -0.005 0.000 0.602 8 T C 0.445 175.181 174.700 0.059 0.000 0.902 8 T CA 0.336 62.467 62.100 0.053 0.000 3.184 8 T CB -1.009 67.888 68.868 0.048 0.000 1.926 8 T HN 0.964 nan 8.240 nan 0.000 0.512 9 S N 0.290 116.018 115.700 0.047 0.000 2.602 9 S HA 0.569 5.036 4.470 -0.005 0.000 0.240 9 S C 0.374 174.994 174.600 0.033 0.000 0.992 9 S CA 0.056 58.282 58.200 0.043 0.000 0.971 9 S CB 0.397 63.619 63.200 0.038 0.000 0.855 9 S HN 0.958 nan 8.310 nan 0.000 0.481 10 S N 0.641 116.361 115.700 0.033 0.000 2.533 10 S HA 0.777 5.244 4.470 -0.005 0.000 0.271 10 S C -1.508 173.115 174.600 0.037 0.000 1.143 10 S CA -0.794 57.428 58.200 0.038 0.000 0.891 10 S CB 1.742 64.960 63.200 0.031 0.000 1.105 10 S HN 0.208 nan 8.310 nan 0.000 0.468 11 L N 1.509 122.757 121.223 0.042 0.000 2.614 11 L HA 0.618 4.955 4.340 -0.005 0.000 0.264 11 L C -0.324 176.576 176.870 0.051 0.000 0.940 11 L CA 0.054 54.913 54.840 0.032 0.000 0.903 11 L CB 2.177 44.237 42.059 0.001 0.000 1.306 11 L HN 0.850 nan 8.230 nan 0.000 0.410 12 S N 2.060 117.806 115.700 0.076 0.000 2.610 12 S HA 0.873 5.340 4.470 -0.005 0.000 0.273 12 S C -0.763 173.875 174.600 0.062 0.000 1.274 12 S CA -0.167 58.104 58.200 0.119 0.000 1.023 12 S CB 1.285 64.610 63.200 0.208 0.000 0.962 12 S HN 0.673 nan 8.310 nan 0.000 0.523 13 V N 2.705 122.642 119.914 0.040 0.000 3.216 13 V HA 0.726 4.843 4.120 -0.005 0.000 0.302 13 V C -0.225 175.878 176.094 0.015 0.000 1.286 13 V CA -0.346 61.959 62.300 0.009 0.000 1.048 13 V CB 1.819 33.634 31.823 -0.013 0.000 1.081 13 V HN 0.952 nan 8.190 nan 0.000 0.442 14 S N 2.280 117.981 115.700 0.002 0.000 3.884 14 S HA 0.779 5.246 4.470 -0.005 0.000 0.212 14 S C -0.624 173.968 174.600 -0.013 0.000 1.037 14 S CA -0.313 57.886 58.200 -0.000 0.000 1.611 14 S CB 0.755 63.959 63.200 0.006 0.000 0.898 14 S HN 0.687 nan 8.310 nan 0.000 0.672 15 L N -0.933 120.280 121.223 -0.016 0.000 2.194 15 L HA 0.680 5.017 4.340 -0.005 0.000 0.248 15 L C 0.956 177.810 176.870 -0.027 0.000 1.071 15 L CA 0.346 55.173 54.840 -0.021 0.000 0.901 15 L CB 0.607 42.656 42.059 -0.017 0.000 1.497 15 L HN 0.821 nan 8.230 nan 0.000 0.442 16 G N 0.230 109.010 108.800 -0.033 0.000 2.244 16 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.274 16 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.274 16 G C -0.534 174.340 174.900 -0.044 0.000 1.002 16 G CA 0.915 45.992 45.100 -0.037 0.000 0.740 16 G HN 0.677 nan 8.290 nan 0.000 0.516 17 D N -1.877 118.491 120.400 -0.054 0.000 2.423 17 D HA 0.629 5.266 4.640 -0.005 0.000 0.235 17 D C 0.175 176.426 176.300 -0.083 0.000 1.011 17 D CA -1.097 52.869 54.000 -0.057 0.000 0.963 17 D CB 0.903 41.675 40.800 -0.047 0.000 1.349 17 D HN 0.247 nan 8.370 nan 0.000 0.508 18 R N 0.459 120.911 120.500 -0.080 0.000 2.349 18 R HA 0.567 4.904 4.340 -0.005 0.000 0.299 18 R C -1.318 174.924 176.300 -0.097 0.000 1.027 18 R CA -0.656 55.387 56.100 -0.094 0.000 0.958 18 R CB 0.826 31.087 30.300 -0.066 0.000 1.047 18 R HN 0.345 nan 8.270 nan 0.000 0.468 19 V N 6.296 126.134 119.914 -0.127 0.000 2.459 19 V HA 0.392 4.509 4.120 -0.005 0.000 0.295 19 V C 0.248 176.269 176.094 -0.121 0.000 1.029 19 V CA -0.797 61.424 62.300 -0.132 0.000 0.874 19 V CB 1.545 33.249 31.823 -0.197 0.000 0.985 19 V HN 0.742 nan 8.190 nan 0.000 0.438 20 I N 5.019 125.534 120.570 -0.093 0.000 2.498 20 I HA 0.569 4.736 4.170 -0.005 0.000 0.301 20 I C -0.852 175.203 176.117 -0.102 0.000 0.984 20 I CA -0.533 60.723 61.300 -0.074 0.000 1.204 20 I CB 1.197 39.162 38.000 -0.058 0.000 1.362 20 I HN 0.516 nan 8.210 nan 0.000 0.471 21 I N 5.364 125.846 120.570 -0.148 0.000 2.545 21 I HA 0.362 4.529 4.170 -0.005 0.000 0.292 21 I C -0.627 175.502 176.117 0.019 0.000 1.040 21 I CA -0.454 60.779 61.300 -0.112 0.000 1.068 21 I CB 2.122 39.970 38.000 -0.254 0.000 1.251 21 I HN 0.461 nan 8.210 nan 0.000 0.424 22 S N 3.555 119.379 115.700 0.207 0.000 2.566 22 S HA 0.636 5.103 4.470 -0.005 0.000 0.298 22 S C -1.122 173.757 174.600 0.465 0.000 1.083 22 S CA -0.582 57.807 58.200 0.314 0.000 0.978 22 S CB 2.412 65.721 63.200 0.182 0.000 1.073 22 S HN 0.751 nan 8.310 nan 0.000 0.491 23 c N 2.634 121.533 118.600 0.498 0.000 2.880 23 c HA 0.825 5.392 4.570 -0.005 0.000 0.320 23 c C -1.320 172.949 174.090 0.299 0.000 1.176 23 c CA -0.478 56.072 56.329 0.367 0.000 1.390 23 c CB 1.246 43.934 42.510 0.297 0.000 1.846 23 c HN 1.014 nan 8.230 nan 0.000 0.478 24 R N 3.841 124.453 120.500 0.186 0.000 2.548 24 R HA 0.626 4.963 4.340 -0.005 0.000 0.280 24 R C -0.586 175.772 176.300 0.097 0.000 1.061 24 R CA -0.111 56.094 56.100 0.175 0.000 0.915 24 R CB 1.800 32.199 30.300 0.164 0.000 1.210 24 R HN 1.072 nan 8.270 nan 0.000 0.442 25 A N 2.418 125.293 122.820 0.092 0.000 2.462 25 A HA 0.225 4.542 4.320 -0.005 0.000 0.243 25 A C 1.176 178.787 177.584 0.045 0.000 1.076 25 A CA 0.358 52.419 52.037 0.040 0.000 0.773 25 A CB 0.650 19.678 19.000 0.047 0.000 1.010 25 A HN 0.971 nan 8.150 nan 0.000 0.493 26 S N 2.606 118.318 115.700 0.020 0.000 2.359 26 S HA -0.020 4.447 4.470 -0.005 0.000 0.186 26 S C 0.874 175.486 174.600 0.020 0.000 1.163 26 S CA 0.942 59.154 58.200 0.020 0.000 1.479 26 S CB -0.730 62.473 63.200 0.004 0.000 0.880 26 S HN 0.762 nan 8.310 nan 0.000 0.395 27 Q N 2.186 121.988 119.800 0.003 0.000 2.474 27 Q HA 0.242 4.579 4.340 -0.005 0.000 0.256 27 Q C -0.511 175.506 176.000 0.028 0.000 1.048 27 Q CA 0.302 56.112 55.803 0.011 0.000 0.922 27 Q CB 0.128 28.861 28.738 -0.007 0.000 1.288 27 Q HN 0.552 nan 8.270 nan 0.000 0.484 28 D N 1.393 121.823 120.400 0.051 0.000 2.402 28 D HA -0.093 4.544 4.640 -0.005 0.000 0.268 28 D C 0.098 176.454 176.300 0.094 0.000 1.294 28 D CA 0.177 54.233 54.000 0.092 0.000 0.945 28 D CB 0.417 41.266 40.800 0.082 0.000 1.112 28 D HN 0.376 nan 8.370 nan 0.000 0.517 29 I N 2.969 123.611 120.570 0.120 0.000 3.564 29 I HA 0.110 4.278 4.170 -0.005 0.000 0.294 29 I C 2.038 178.333 176.117 0.297 0.000 1.289 29 I CA 0.425 61.792 61.300 0.112 0.000 1.325 29 I CB -0.757 37.246 38.000 0.005 0.000 1.039 29 I HN 0.764 nan 8.210 nan 0.000 0.474 30 G N 1.290 110.288 108.800 0.331 0.000 2.147 30 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.244 30 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.244 30 G C 0.704 175.809 174.900 0.343 0.000 1.005 30 G CA 0.285 45.668 45.100 0.472 0.000 0.713 30 G HN 0.363 nan 8.290 nan 0.000 0.515 31 N N -1.780 117.094 118.700 0.290 0.000 2.696 31 N HA -0.197 4.540 4.740 -0.005 0.000 0.249 31 N C 0.435 175.921 175.510 -0.040 0.000 1.090 31 N CA 1.318 54.490 53.050 0.203 0.000 0.716 31 N CB -1.033 37.397 38.487 -0.095 0.000 1.020 31 N HN 0.522 nan 8.380 nan 0.000 0.548 32 F N 0.666 120.620 119.950 0.007 0.000 2.843 32 F HA 0.266 4.790 4.527 -0.005 0.000 0.290 32 F C 1.224 177.001 175.800 -0.038 0.000 1.221 32 F CA 0.028 58.072 58.000 0.074 0.000 1.413 32 F CB 0.092 39.144 39.000 0.086 0.000 1.019 32 F HN 0.124 nan 8.300 nan 0.000 0.512 33 L N 0.665 121.899 121.223 0.018 0.000 2.344 33 L HA 0.550 4.887 4.340 -0.005 0.000 0.272 33 L C -0.755 176.114 176.870 -0.003 0.000 1.035 33 L CA -0.500 54.253 54.840 -0.145 0.000 0.807 33 L CB 1.050 42.786 42.059 -0.538 0.000 1.237 33 L HN 0.028 nan 8.230 nan 0.000 0.442 34 N N 2.150 120.773 118.700 -0.129 0.000 2.484 34 N HA 0.358 5.095 4.740 -0.005 0.000 0.269 34 N C -2.140 173.146 175.510 -0.373 0.000 1.237 34 N CA -0.398 52.601 53.050 -0.085 0.000 0.838 34 N CB 1.486 39.952 38.487 -0.036 0.000 1.593 34 N HN 0.510 nan 8.380 nan 0.000 0.485 35 W N 1.072 122.306 121.300 -0.110 0.000 2.538 35 W HA 0.498 5.155 4.660 -0.005 0.000 0.322 35 W C -0.723 175.640 176.519 -0.259 0.000 1.028 35 W CA -0.376 56.962 57.345 -0.011 0.000 1.228 35 W CB 0.906 30.422 29.460 0.093 0.000 1.356 35 W HN 0.381 nan 8.180 nan 0.000 0.452 36 Y N 1.137 121.623 120.300 0.310 0.000 2.549 36 Y HA 0.424 4.971 4.550 -0.005 0.000 0.339 36 Y C -0.030 175.923 175.900 0.088 0.000 1.053 36 Y CA -1.311 56.891 58.100 0.170 0.000 1.105 36 Y CB 2.045 40.595 38.460 0.150 0.000 1.258 36 Y HN 0.240 nan 8.280 nan 0.000 0.478 37 Q N 2.522 122.325 119.800 0.004 0.000 2.327 37 Q HA 0.281 4.618 4.340 -0.005 0.000 0.270 37 Q C -1.453 174.449 176.000 -0.162 0.000 1.022 37 Q CA -0.856 54.698 55.803 -0.414 0.000 0.773 37 Q CB 1.644 29.998 28.738 -0.640 0.000 1.251 37 Q HN 0.800 nan 8.270 nan 0.000 0.457 38 Q N 4.302 124.061 119.800 -0.068 0.000 2.293 38 Q HA 0.420 4.757 4.340 -0.005 0.000 0.261 38 Q C -1.435 174.549 176.000 -0.027 0.000 0.960 38 Q CA -0.570 55.252 55.803 0.032 0.000 0.882 38 Q CB 1.120 30.002 28.738 0.241 0.000 1.275 38 Q HN 0.486 nan 8.270 nan 0.000 0.445 39 K N 3.065 123.452 120.400 -0.021 0.000 2.385 39 K HA 0.485 4.802 4.320 -0.005 0.000 0.248 39 K C -2.490 174.111 176.600 0.002 0.000 0.955 39 K CA -2.214 54.065 56.287 -0.012 0.000 0.816 39 K CB 1.597 34.086 32.500 -0.019 0.000 1.250 39 K HN 0.237 nan 8.250 nan 0.000 0.434 40 P HA -0.415 nan 4.420 nan 0.000 0.237 40 P C -0.055 177.249 177.300 0.006 0.000 1.042 40 P CA 2.452 65.555 63.100 0.006 0.000 1.029 40 P CB -0.110 31.590 31.700 0.001 0.000 0.696 41 D N -2.628 117.773 120.400 0.002 0.000 2.714 41 D HA 0.140 4.777 4.640 -0.005 0.000 0.259 41 D C 1.966 178.266 176.300 0.001 0.000 1.242 41 D CA 0.837 54.837 54.000 -0.000 0.000 1.106 41 D CB -1.018 39.780 40.800 -0.004 0.000 0.931 41 D HN 0.174 nan 8.370 nan 0.000 0.231 42 G N -0.724 108.072 108.800 -0.006 0.000 2.682 42 G HA2 0.072 4.029 3.960 -0.005 0.000 0.221 42 G HA3 0.072 4.029 3.960 -0.005 0.000 0.221 42 G C 0.394 175.286 174.900 -0.012 0.000 1.386 42 G CA 1.184 46.276 45.100 -0.013 0.000 0.909 42 G HN 0.423 nan 8.290 nan 0.000 0.558 43 S N -0.498 115.192 115.700 -0.017 0.000 3.402 43 S HA -0.173 4.294 4.470 -0.005 0.000 0.329 43 S C 0.526 175.117 174.600 -0.014 0.000 1.194 43 S CA 0.434 58.624 58.200 -0.016 0.000 0.951 43 S CB -1.944 61.246 63.200 -0.015 0.000 0.975 43 S HN 0.397 nan 8.310 nan 0.000 0.574 44 L N 1.449 122.661 121.223 -0.018 0.000 2.601 44 L HA 0.094 4.431 4.340 -0.005 0.000 0.277 44 L C 0.676 177.565 176.870 0.032 0.000 1.219 44 L CA 1.068 55.914 54.840 0.009 0.000 0.915 44 L CB 0.305 42.343 42.059 -0.036 0.000 1.160 44 L HN 0.212 nan 8.230 nan 0.000 0.494 45 K N 4.394 124.813 120.400 0.031 0.000 2.164 45 K HA 0.406 4.723 4.320 -0.005 0.000 0.258 45 K C -0.675 175.972 176.600 0.078 0.000 0.951 45 K CA -0.833 55.462 56.287 0.014 0.000 0.844 45 K CB 1.284 33.745 32.500 -0.066 0.000 1.099 45 K HN 0.444 nan 8.250 nan 0.000 0.435 46 L N 5.322 126.593 121.223 0.081 0.000 2.453 46 L HA 0.127 4.465 4.340 -0.005 0.000 0.261 46 L C -0.053 176.756 176.870 -0.102 0.000 1.179 46 L CA 0.267 55.095 54.840 -0.020 0.000 0.813 46 L CB 0.853 42.903 42.059 -0.016 0.000 1.110 46 L HN 0.914 nan 8.230 nan 0.000 0.466 47 L N 3.018 124.157 121.223 -0.140 0.000 2.691 47 L HA 0.375 4.712 4.340 -0.005 0.000 0.185 47 L C -0.035 176.864 176.870 0.049 0.000 1.081 47 L CA 0.071 54.860 54.840 -0.084 0.000 0.865 47 L CB 0.845 42.836 42.059 -0.113 0.000 1.370 47 L HN 0.493 nan 8.230 nan 0.000 0.488 48 I N -1.055 119.592 120.570 0.127 0.000 2.913 48 I HA 0.276 4.443 4.170 -0.005 0.000 0.302 48 I C -1.714 174.562 176.117 0.265 0.000 1.246 48 I CA -0.824 60.591 61.300 0.193 0.000 1.010 48 I CB 2.773 40.851 38.000 0.129 0.000 1.259 48 I HN -0.060 nan 8.210 nan 0.000 0.434 49 Y N 3.254 123.585 120.300 0.052 0.000 2.524 49 Y HA 0.623 5.171 4.550 -0.004 0.000 0.347 49 Y C -0.723 175.287 175.900 0.183 0.000 1.005 49 Y CA -2.439 55.706 58.100 0.075 0.000 1.025 49 Y CB 0.286 38.765 38.460 0.032 0.000 1.275 49 Y HN 0.537 nan 8.280 nan 0.000 0.460 50 Y N 2.217 122.519 120.300 0.004 0.000 2.978 50 Y HA -0.286 4.261 4.550 -0.004 0.000 0.142 50 Y C 1.220 177.080 175.900 -0.067 0.000 1.837 50 Y CA 1.041 59.080 58.100 -0.101 0.000 0.947 50 Y CB -1.703 36.637 38.460 -0.200 0.000 1.519 50 Y HN 1.075 nan 8.280 nan 0.000 0.359 51 T N -0.347 114.266 114.554 0.099 0.000 9.870 51 T HA -0.389 3.958 4.350 -0.005 0.000 0.419 51 T C 1.222 175.949 174.700 0.046 0.000 1.442 51 T CA 2.605 64.813 62.100 0.179 0.000 2.446 51 T CB -0.852 68.161 68.868 0.241 0.000 2.959 51 T HN 0.725 nan 8.240 nan 0.000 1.178 52 S N -0.831 114.828 115.700 -0.068 0.000 2.728 52 S HA 0.217 4.684 4.470 -0.005 0.000 0.257 52 S C 0.224 174.684 174.600 -0.233 0.000 1.060 52 S CA -0.587 57.522 58.200 -0.151 0.000 1.126 52 S CB 0.740 63.833 63.200 -0.178 0.000 1.099 52 S HN 0.277 nan 8.310 nan 0.000 0.617 53 R N 1.891 122.120 120.500 -0.451 0.000 2.370 53 R HA 0.278 4.615 4.340 -0.005 0.000 0.309 53 R C -0.612 175.484 176.300 -0.339 0.000 1.059 53 R CA -0.271 55.396 56.100 -0.721 0.000 0.981 53 R CB -0.230 28.819 30.300 -2.085 0.000 0.972 53 R HN 0.175 nan 8.270 nan 0.000 0.437 54 L N 3.103 124.288 121.223 -0.063 0.000 2.380 54 L HA 0.053 4.390 4.340 -0.005 0.000 0.273 54 L C 0.834 177.869 176.870 0.275 0.000 1.138 54 L CA 0.172 55.068 54.840 0.093 0.000 0.832 54 L CB 0.872 42.969 42.059 0.063 0.000 1.124 54 L HN 0.544 nan 8.230 nan 0.000 0.454 55 Q N 2.276 122.247 119.800 0.285 0.000 2.407 55 Q HA 0.397 4.734 4.340 -0.005 0.000 0.214 55 Q C -0.351 175.706 176.000 0.094 0.000 1.043 55 Q CA -0.359 55.560 55.803 0.194 0.000 0.983 55 Q CB 0.709 29.463 28.738 0.027 0.000 1.211 55 Q HN 0.661 nan 8.270 nan 0.000 0.564 56 S N -0.229 115.498 115.700 0.045 0.000 2.533 56 S HA 0.427 4.894 4.470 -0.005 0.000 0.282 56 S C 1.117 175.736 174.600 0.031 0.000 1.304 56 S CA -0.241 57.981 58.200 0.038 0.000 1.063 56 S CB 0.240 63.451 63.200 0.018 0.000 0.881 56 S HN 1.620 nan 8.310 nan 0.000 0.493 57 G N 1.302 110.125 108.800 0.038 0.000 2.220 57 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.269 57 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.269 57 G C 0.195 175.125 174.900 0.049 0.000 0.977 57 G CA 0.106 45.229 45.100 0.038 0.000 0.634 57 G HN 1.037 nan 8.290 nan 0.000 0.539 58 V N 2.979 122.924 119.914 0.051 0.000 2.673 58 V HA 0.382 4.499 4.120 -0.005 0.000 0.303 58 V C -1.302 174.865 176.094 0.122 0.000 1.046 58 V CA -0.404 61.932 62.300 0.061 0.000 1.126 58 V CB 1.256 33.091 31.823 0.021 0.000 0.934 58 V HN 0.256 nan 8.190 nan 0.000 0.487 59 P HA 0.247 nan 4.420 nan 0.000 0.290 59 P C 0.065 177.466 177.300 0.169 0.000 1.276 59 P CA -0.553 62.634 63.100 0.146 0.000 0.808 59 P CB 0.981 32.766 31.700 0.142 0.000 0.966 60 S N 1.994 117.750 115.700 0.093 0.000 2.881 60 S HA -0.075 4.392 4.470 -0.005 0.000 0.228 60 S C 1.232 175.841 174.600 0.015 0.000 0.965 60 S CA -0.182 58.058 58.200 0.066 0.000 0.998 60 S CB -0.893 62.327 63.200 0.033 0.000 0.795 60 S HN 0.551 nan 8.310 nan 0.000 0.518 61 R N -0.239 120.240 120.500 -0.035 0.000 2.240 61 R HA 0.197 4.534 4.340 -0.005 0.000 0.203 61 R C -0.452 175.680 176.300 -0.280 0.000 1.011 61 R CA -0.086 55.919 56.100 -0.158 0.000 1.007 61 R CB -0.315 29.857 30.300 -0.212 0.000 0.911 61 R HN 0.404 nan 8.270 nan 0.000 0.468 62 F N 1.422 121.365 119.950 -0.011 0.000 2.456 62 F HA 0.303 4.828 4.527 -0.005 0.000 0.358 62 F C 0.513 176.251 175.800 -0.103 0.000 1.095 62 F CA 0.301 58.281 58.000 -0.033 0.000 1.216 62 F CB 1.527 40.535 39.000 0.013 0.000 1.125 62 F HN -0.048 nan 8.300 nan 0.000 0.549 63 S N 1.141 116.827 115.700 -0.022 0.000 2.547 63 S HA 0.822 5.289 4.470 -0.005 0.000 0.270 63 S C -0.608 173.716 174.600 -0.460 0.000 1.150 63 S CA -0.469 57.567 58.200 -0.273 0.000 0.850 63 S CB 1.621 64.651 63.200 -0.282 0.000 1.118 63 S HN 0.956 nan 8.310 nan 0.000 0.461 64 G N 0.882 109.198 108.800 -0.806 0.000 2.680 64 G HA2 0.806 4.763 3.960 -0.005 0.000 0.290 64 G HA3 0.806 4.763 3.960 -0.005 0.000 0.290 64 G C -2.150 171.957 174.900 -1.322 0.000 1.355 64 G CA -0.650 43.989 45.100 -0.768 0.000 0.903 64 G HN 0.607 nan 8.290 nan 0.000 0.474 65 W N -1.256 120.078 121.300 0.055 0.000 2.961 65 W HA 0.852 5.511 4.660 -0.003 0.000 0.368 65 W C 0.191 176.718 176.519 0.013 0.000 1.213 65 W CA -1.037 56.316 57.345 0.014 0.000 1.173 65 W CB 1.280 30.712 29.460 -0.048 0.000 1.487 65 W HN 1.461 nan 8.180 nan 0.000 0.585 66 G N 0.176 108.979 108.800 0.005 0.000 2.343 66 G HA2 0.519 4.476 3.960 -0.005 0.000 0.298 66 G HA3 0.519 4.476 3.960 -0.005 0.000 0.298 66 G C -1.752 172.508 174.900 -1.068 0.000 1.644 66 G CA -0.197 44.415 45.100 -0.813 0.000 0.958 66 G HN 0.977 nan 8.290 nan 0.000 0.702 67 S N -0.429 114.610 115.700 -1.101 0.000 2.556 67 S HA 0.780 5.247 4.470 -0.005 0.000 0.280 67 S C 0.835 175.276 174.600 -0.265 0.000 1.141 67 S CA 1.310 59.240 58.200 -0.450 0.000 0.883 67 S CB 0.962 64.027 63.200 -0.225 0.000 1.103 67 S HN 2.919 nan 8.310 nan 0.000 0.453 68 G N 3.064 111.868 108.800 0.007 0.000 3.487 68 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.295 68 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.295 68 G C 0.844 175.906 174.900 0.270 0.000 1.454 68 G CA 1.342 46.508 45.100 0.110 0.000 1.039 68 G HN 1.971 nan 8.290 nan 0.000 0.624 69 T N -2.362 112.351 114.554 0.266 0.000 2.986 69 T HA 0.406 4.753 4.350 -0.005 0.000 0.264 69 T C -0.065 174.903 174.700 0.446 0.000 0.964 69 T CA 0.953 63.240 62.100 0.312 0.000 0.895 69 T CB 0.817 69.781 68.868 0.159 0.000 1.163 69 T HN 0.509 nan 8.240 nan 0.000 0.517 70 D N 1.123 121.722 120.400 0.332 0.000 2.278 70 D HA 0.551 5.188 4.640 -0.005 0.000 0.245 70 D C -1.387 175.070 176.300 0.263 0.000 1.052 70 D CA -0.167 54.016 54.000 0.306 0.000 0.834 70 D CB 1.756 42.628 40.800 0.121 0.000 1.194 70 D HN 0.212 nan 8.370 nan 0.000 0.481 71 Y N -0.353 120.064 120.300 0.196 0.000 2.597 71 Y HA 0.450 4.998 4.550 -0.004 0.000 0.340 71 Y C -0.264 175.866 175.900 0.384 0.000 1.097 71 Y CA -0.910 57.367 58.100 0.296 0.000 1.037 71 Y CB 2.113 40.773 38.460 0.332 0.000 1.305 71 Y HN 0.138 nan 8.280 nan 0.000 0.463 72 S N 1.544 117.582 115.700 0.563 0.000 2.533 72 S HA 0.581 5.048 4.470 -0.005 0.000 0.271 72 S C -1.854 172.848 174.600 0.169 0.000 1.143 72 S CA -0.651 57.768 58.200 0.365 0.000 0.891 72 S CB 2.267 65.595 63.200 0.214 0.000 1.105 72 S HN 0.564 nan 8.310 nan 0.000 0.468 73 L N 2.014 122.980 121.223 -0.429 0.000 2.325 73 L HA 0.741 5.078 4.340 -0.005 0.000 0.279 73 L C -0.472 176.273 176.870 -0.208 0.000 1.054 73 L CA 0.425 54.865 54.840 -0.666 0.000 0.804 73 L CB 1.555 42.755 42.059 -1.431 0.000 1.200 73 L HN 0.726 nan 8.230 nan 0.000 0.436 74 T N 6.193 120.725 114.554 -0.037 0.000 2.864 74 T HA 0.510 4.857 4.350 -0.005 0.000 0.310 74 T C -0.200 174.449 174.700 -0.085 0.000 1.040 74 T CA -0.159 61.974 62.100 0.055 0.000 0.977 74 T CB 0.098 69.217 68.868 0.418 0.000 0.976 74 T HN 0.371 nan 8.240 nan 0.000 0.459 75 I N 3.107 123.565 120.570 -0.187 0.000 2.312 75 I HA 0.151 4.318 4.170 -0.005 0.000 0.291 75 I C 1.652 177.617 176.117 -0.253 0.000 1.031 75 I CA -0.435 60.665 61.300 -0.333 0.000 1.293 75 I CB 1.500 39.231 38.000 -0.448 0.000 1.403 75 I HN 0.647 nan 8.210 nan 0.000 0.484 76 S N 4.260 119.825 115.700 -0.225 0.000 2.355 76 S HA -0.130 4.337 4.470 -0.005 0.000 0.222 76 S C 0.960 175.483 174.600 -0.128 0.000 1.031 76 S CA 0.767 58.888 58.200 -0.132 0.000 0.993 76 S CB -0.159 62.989 63.200 -0.086 0.000 0.859 76 S HN 0.739 nan 8.310 nan 0.000 0.453 77 N N 1.044 119.653 118.700 -0.151 0.000 2.851 77 N HA 0.326 5.063 4.740 -0.005 0.000 0.248 77 N C -1.282 174.162 175.510 -0.111 0.000 1.221 77 N CA -0.252 52.736 53.050 -0.103 0.000 0.847 77 N CB 0.756 39.199 38.487 -0.073 0.000 1.150 77 N HN 0.218 nan 8.380 nan 0.000 0.507 78 L N 2.291 123.446 121.223 -0.112 0.000 2.776 78 L HA -0.133 4.204 4.340 -0.005 0.000 0.283 78 L C 0.283 177.121 176.870 -0.054 0.000 1.194 78 L CA 1.121 55.903 54.840 -0.097 0.000 0.947 78 L CB 0.098 42.113 42.059 -0.073 0.000 1.255 78 L HN 0.383 nan 8.230 nan 0.000 0.481 79 E N 3.681 123.863 120.200 -0.030 0.000 2.202 79 E HA 0.083 4.431 4.350 -0.005 0.000 0.272 79 E C 0.579 177.195 176.600 0.027 0.000 0.951 79 E CA -0.586 55.815 56.400 0.001 0.000 0.813 79 E CB 1.023 30.732 29.700 0.014 0.000 1.151 79 E HN 0.613 nan 8.360 nan 0.000 0.398 80 E N 2.447 122.657 120.200 0.017 0.000 2.476 80 E HA -0.235 4.112 4.350 -0.005 0.000 0.206 80 E C 0.110 176.736 176.600 0.042 0.000 1.079 80 E CA 1.147 57.559 56.400 0.020 0.000 0.891 80 E CB -0.053 29.650 29.700 0.005 0.000 0.821 80 E HN 0.417 nan 8.360 nan 0.000 0.572 81 E N 0.530 120.770 120.200 0.067 0.000 2.693 81 E HA 0.159 4.506 4.350 -0.005 0.000 0.214 81 E C -0.267 176.412 176.600 0.133 0.000 0.990 81 E CA -0.134 56.314 56.400 0.080 0.000 1.047 81 E CB 0.265 30.006 29.700 0.067 0.000 1.039 81 E HN 0.084 nan 8.360 nan 0.000 0.475 82 D N 1.112 121.619 120.400 0.179 0.000 2.501 82 D HA 0.174 4.811 4.640 -0.005 0.000 0.224 82 D C 0.281 176.761 176.300 0.301 0.000 1.202 82 D CA -0.223 53.971 54.000 0.323 0.000 0.829 82 D CB 0.830 41.857 40.800 0.379 0.000 1.023 82 D HN 0.297 nan 8.370 nan 0.000 0.499 83 I N 0.199 120.876 120.570 0.178 0.000 2.287 83 I HA 0.583 4.750 4.170 -0.005 0.000 0.290 83 I C -0.773 175.436 176.117 0.153 0.000 1.069 83 I CA -0.136 61.260 61.300 0.159 0.000 1.237 83 I CB 0.172 38.216 38.000 0.073 0.000 1.418 83 I HN -0.112 nan 8.210 nan 0.000 0.481 84 A N 4.662 127.627 122.820 0.241 0.000 2.557 84 A HA 0.738 5.055 4.320 -0.005 0.000 0.292 84 A C -0.524 177.196 177.584 0.226 0.000 1.139 84 A CA -0.276 51.840 52.037 0.131 0.000 0.665 84 A CB 1.589 20.588 19.000 -0.001 0.000 1.285 84 A HN 0.641 nan 8.150 nan 0.000 0.433 85 T N -1.186 113.421 114.554 0.088 0.000 2.940 85 T HA 0.798 5.145 4.350 -0.005 0.000 0.288 85 T C -1.060 173.646 174.700 0.010 0.000 1.033 85 T CA -0.463 61.702 62.100 0.107 0.000 1.033 85 T CB 0.672 69.482 68.868 -0.097 0.000 1.079 85 T HN 0.534 nan 8.240 nan 0.000 0.496 86 F N 1.261 121.076 119.950 -0.225 0.000 2.556 86 F HA 0.667 5.192 4.527 -0.004 0.000 0.314 86 F C -0.698 175.108 175.800 0.011 0.000 1.106 86 F CA -1.170 56.827 58.000 -0.005 0.000 0.911 86 F CB 2.003 41.140 39.000 0.227 0.000 1.190 86 F HN 0.535 nan 8.300 nan 0.000 0.448 87 F N 1.592 121.794 119.950 0.421 0.000 2.556 87 F HA 0.718 5.242 4.527 -0.005 0.000 0.327 87 F C -0.066 175.781 175.800 0.079 0.000 1.059 87 F CA -0.912 57.246 58.000 0.262 0.000 0.953 87 F CB 1.829 40.938 39.000 0.181 0.000 1.227 87 F HN 0.525 nan 8.300 nan 0.000 0.478 88 c N 0.741 119.385 118.600 0.073 0.000 2.898 88 c HA 0.922 5.490 4.570 -0.005 0.000 0.304 88 c C -0.981 173.064 174.090 -0.075 0.000 1.237 88 c CA -0.750 55.229 56.329 -0.584 0.000 1.529 88 c CB 1.055 42.889 42.510 -1.127 0.000 2.021 88 c HN 0.981 nan 8.230 nan 0.000 0.474 89 Q N 1.088 120.798 119.800 -0.149 0.000 2.553 89 Q HA 0.713 5.050 4.340 -0.005 0.000 0.293 89 Q C -1.476 174.375 176.000 -0.249 0.000 1.038 89 Q CA -0.467 55.161 55.803 -0.292 0.000 0.777 89 Q CB 1.573 29.913 28.738 -0.664 0.000 1.487 89 Q HN 0.859 nan 8.270 nan 0.000 0.426 90 Q N -0.233 119.416 119.800 -0.252 0.000 2.368 90 Q HA 0.628 4.965 4.340 -0.005 0.000 0.263 90 Q C -0.456 175.543 176.000 -0.002 0.000 1.009 90 Q CA -0.610 55.117 55.803 -0.126 0.000 0.818 90 Q CB 1.456 30.110 28.738 -0.140 0.000 1.239 90 Q HN 0.835 nan 8.270 nan 0.000 0.464 91 G N 2.595 111.444 108.800 0.083 0.000 4.084 91 G HA2 0.186 4.143 3.960 -0.005 0.000 0.293 91 G HA3 0.186 4.143 3.960 -0.005 0.000 0.293 91 G C 0.263 175.209 174.900 0.078 0.000 1.303 91 G CA -0.387 44.828 45.100 0.192 0.000 1.289 91 G HN 0.631 nan 8.290 nan 0.000 0.609 92 K N -0.506 119.831 120.400 -0.106 0.000 2.511 92 K HA 0.232 4.549 4.320 -0.005 0.000 0.209 92 K C 0.134 176.544 176.600 -0.316 0.000 1.301 92 K CA 0.448 56.482 56.287 -0.421 0.000 0.967 92 K CB 1.069 33.227 32.500 -0.571 0.000 1.109 92 K HN 0.046 nan 8.250 nan 0.000 0.561 93 T N 1.077 115.411 114.554 -0.367 0.000 3.295 93 T HA 0.329 4.676 4.350 -0.005 0.000 0.331 93 T C -1.499 172.867 174.700 -0.557 0.000 1.142 93 T CA -0.740 61.132 62.100 -0.379 0.000 1.078 93 T CB 1.205 69.922 68.868 -0.252 0.000 1.150 93 T HN -0.061 nan 8.240 nan 0.000 0.465 94 L N 4.735 125.619 121.223 -0.565 0.000 2.492 94 L HA 0.285 4.622 4.340 -0.005 0.000 0.280 94 L C -1.547 175.108 176.870 -0.357 0.000 1.240 94 L CA -0.892 53.594 54.840 -0.588 0.000 0.831 94 L CB -0.415 41.433 42.059 -0.352 0.000 1.100 94 L HN 0.420 nan 8.230 nan 0.000 0.505 95 P HA -0.036 nan 4.420 nan 0.000 0.266 95 P C -1.093 176.005 177.300 -0.336 0.000 1.193 95 P CA 0.210 63.155 63.100 -0.259 0.000 0.770 95 P CB 0.081 31.717 31.700 -0.107 0.000 0.836 96 Y N 0.602 120.820 120.300 -0.136 0.000 2.301 96 Y HA 0.388 4.935 4.550 -0.005 0.000 0.328 96 Y C 1.605 177.350 175.900 -0.258 0.000 1.242 96 Y CA 0.442 58.420 58.100 -0.203 0.000 1.323 96 Y CB 0.623 38.958 38.460 -0.208 0.000 1.266 96 Y HN 0.357 nan 8.280 nan 0.000 0.527 97 T N -1.549 112.855 114.554 -0.250 0.000 2.865 97 T HA 0.676 5.023 4.350 -0.005 0.000 0.294 97 T C -1.282 173.177 174.700 -0.402 0.000 1.119 97 T CA -1.061 60.893 62.100 -0.243 0.000 1.007 97 T CB 1.417 70.223 68.868 -0.103 0.000 1.225 97 T HN 0.322 nan 8.240 nan 0.000 0.515 98 F N 0.260 120.186 119.950 -0.040 0.000 2.482 98 F HA 0.614 5.138 4.527 -0.005 0.000 0.331 98 F C 1.200 177.012 175.800 0.021 0.000 1.115 98 F CA -0.780 57.199 58.000 -0.037 0.000 0.955 98 F CB 1.929 40.860 39.000 -0.115 0.000 1.136 98 F HN 1.010 nan 8.300 nan 0.000 0.452 99 G N 1.124 110.085 108.800 0.269 0.000 2.432 99 G HA2 0.281 4.238 3.960 -0.005 0.000 0.239 99 G HA3 0.281 4.238 3.960 -0.005 0.000 0.239 99 G C 1.024 176.133 174.900 0.349 0.000 1.291 99 G CA -0.180 45.054 45.100 0.223 0.000 0.863 99 G HN 1.009 nan 8.290 nan 0.000 0.560 100 G N 0.302 109.265 108.800 0.271 0.000 2.687 100 G HA2 0.443 4.401 3.960 -0.005 0.000 0.209 100 G HA3 0.443 4.401 3.960 -0.005 0.000 0.209 100 G C 1.057 176.178 174.900 0.368 0.000 1.146 100 G CA 0.835 46.125 45.100 0.318 0.000 0.787 100 G HN 1.984 nan 8.290 nan 0.000 0.532 101 G N -1.467 107.487 108.800 0.256 0.000 3.172 101 G HA2 -0.001 3.956 3.960 -0.005 0.000 0.686 101 G HA3 -0.001 3.956 3.960 -0.005 0.000 0.686 101 G C -0.304 174.553 174.900 -0.071 0.000 1.009 101 G CA -0.310 44.649 45.100 -0.236 0.000 0.787 101 G HN 0.514 nan 8.290 nan 0.000 0.559 102 T N 4.532 119.085 114.554 -0.002 0.000 3.016 102 T HA 0.357 4.704 4.350 -0.005 0.000 0.335 102 T C 0.755 175.476 174.700 0.036 0.000 1.176 102 T CA -0.439 61.691 62.100 0.049 0.000 0.987 102 T CB 0.828 69.753 68.868 0.094 0.000 1.073 102 T HN 0.588 nan 8.240 nan 0.000 0.547 103 K N 3.047 123.457 120.400 0.017 0.000 2.219 103 K HA 0.407 4.724 4.320 -0.005 0.000 0.258 103 K C -0.441 176.193 176.600 0.057 0.000 1.008 103 K CA -0.424 55.885 56.287 0.038 0.000 0.928 103 K CB 0.771 33.288 32.500 0.027 0.000 0.983 103 K HN 0.541 nan 8.250 nan 0.000 0.484 104 L N 1.609 122.878 121.223 0.075 0.000 2.401 104 L HA 0.468 4.805 4.340 -0.005 0.000 0.266 104 L C -1.231 175.675 176.870 0.061 0.000 0.991 104 L CA -0.341 54.532 54.840 0.057 0.000 0.818 104 L CB 1.792 43.877 42.059 0.043 0.000 1.321 104 L HN 0.868 nan 8.230 nan 0.000 0.413 105 E N 3.828 124.062 120.200 0.056 0.000 2.390 105 E HA 0.389 4.736 4.350 -0.005 0.000 0.280 105 E C -1.622 175.005 176.600 0.045 0.000 0.992 105 E CA -0.962 55.469 56.400 0.052 0.000 0.790 105 E CB 1.503 31.268 29.700 0.109 0.000 1.248 105 E HN 0.390 nan 8.360 nan 0.000 0.447 106 I N 1.837 122.400 120.570 -0.012 0.000 2.363 106 I HA 0.245 4.412 4.170 -0.005 0.000 0.292 106 I C 0.572 176.573 176.117 -0.192 0.000 1.075 106 I CA -0.498 60.758 61.300 -0.072 0.000 1.333 106 I CB -0.529 37.403 38.000 -0.113 0.000 1.415 106 I HN 0.574 nan 8.210 nan 0.000 0.502 107 K N 6.122 126.483 120.400 -0.065 0.000 2.440 107 K HA 0.330 4.647 4.320 -0.005 0.000 0.270 107 K C 0.288 176.787 176.600 -0.169 0.000 0.980 107 K CA 0.051 56.338 56.287 -0.000 0.000 0.953 107 K CB 1.028 33.613 32.500 0.142 0.000 0.925 107 K HN 0.609 nan 8.250 nan 0.000 0.497 108 R N -0.114 120.337 120.500 -0.082 0.000 2.774 108 R HA 0.323 4.660 4.340 -0.005 0.000 0.279 108 R C -1.934 174.519 176.300 0.255 0.000 1.022 108 R CA -0.624 55.441 56.100 -0.058 0.000 0.855 108 R CB 0.956 31.043 30.300 -0.355 0.000 1.279 108 R HN 0.673 nan 8.270 nan 0.000 0.485 109 A N 1.603 124.535 122.820 0.186 0.000 2.316 109 A HA 0.419 4.737 4.320 -0.005 0.000 0.284 109 A C -0.655 177.093 177.584 0.273 0.000 1.115 109 A CA -0.448 51.711 52.037 0.204 0.000 0.812 109 A CB 0.508 19.581 19.000 0.122 0.000 1.064 109 A HN 0.659 nan 8.150 nan 0.000 0.489 110 D N -0.135 120.414 120.400 0.249 0.000 2.380 110 D HA 0.634 5.271 4.640 -0.005 0.000 0.254 110 D C 0.406 176.852 176.300 0.244 0.000 1.288 110 D CA 1.229 55.394 54.000 0.274 0.000 1.008 110 D CB 0.719 41.625 40.800 0.176 0.000 1.099 110 D HN 0.947 nan 8.370 nan 0.000 0.537 111 A N -1.284 121.704 122.820 0.280 0.000 2.490 111 A HA 0.713 5.030 4.320 -0.005 0.000 0.292 111 A C -1.889 175.808 177.584 0.189 0.000 1.047 111 A CA -0.185 51.987 52.037 0.226 0.000 0.632 111 A CB 0.633 19.773 19.000 0.232 0.000 1.323 111 A HN 0.683 nan 8.150 nan 0.000 0.448 112 A N 0.640 123.529 122.820 0.116 0.000 2.475 112 A HA 0.911 5.228 4.320 -0.005 0.000 0.301 112 A C -2.997 174.590 177.584 0.006 0.000 1.059 112 A CA -1.708 50.332 52.037 0.006 0.000 0.710 112 A CB 1.276 20.293 19.000 0.028 0.000 1.288 112 A HN 0.710 nan 8.150 nan 0.000 0.408 113 P HA 0.037 nan 4.420 nan 0.000 0.258 113 P C -0.134 177.169 177.300 0.006 0.000 1.187 113 P CA 0.664 63.727 63.100 -0.062 0.000 0.767 113 P CB -0.116 31.413 31.700 -0.284 0.000 0.770 114 T N 2.369 116.961 114.554 0.063 0.000 2.992 114 T HA 0.211 4.558 4.350 -0.005 0.000 0.299 114 T C 0.835 175.550 174.700 0.024 0.000 1.027 114 T CA -0.652 61.463 62.100 0.025 0.000 1.001 114 T CB -0.327 68.569 68.868 0.045 0.000 1.005 114 T HN 0.122 nan 8.240 nan 0.000 0.599 115 V N 3.073 122.990 119.914 0.005 0.000 3.178 115 V HA 0.282 4.400 4.120 -0.005 0.000 0.306 115 V C 0.685 176.771 176.094 -0.012 0.000 1.107 115 V CA 0.249 62.555 62.300 0.011 0.000 1.195 115 V CB 1.255 33.059 31.823 -0.032 0.000 0.993 115 V HN 0.980 nan 8.190 nan 0.000 0.493 116 S N 2.386 118.093 115.700 0.011 0.000 2.543 116 S HA 0.549 5.016 4.470 -0.005 0.000 0.273 116 S C -0.830 173.710 174.600 -0.101 0.000 1.152 116 S CA -0.421 57.691 58.200 -0.147 0.000 0.910 116 S CB 1.640 64.728 63.200 -0.187 0.000 1.105 116 S HN 0.667 nan 8.310 nan 0.000 0.465 117 I N 2.155 122.604 120.570 -0.203 0.000 2.750 117 I HA 0.753 4.920 4.170 -0.005 0.000 0.308 117 I C -1.874 174.157 176.117 -0.144 0.000 1.016 117 I CA -1.064 60.270 61.300 0.056 0.000 1.098 117 I CB 1.220 39.302 38.000 0.136 0.000 1.279 117 I HN 0.628 nan 8.210 nan 0.000 0.454 118 F N 6.343 126.381 119.950 0.147 0.000 2.617 118 F HA 0.496 5.020 4.527 -0.005 0.000 0.325 118 F C -2.316 173.506 175.800 0.036 0.000 1.179 118 F CA -1.397 56.651 58.000 0.081 0.000 0.965 118 F CB 1.795 40.836 39.000 0.068 0.000 1.232 118 F HN 0.259 nan 8.300 nan 0.000 0.461 119 P HA 0.356 nan 4.420 nan 0.000 0.283 119 P C -2.757 174.495 177.300 -0.080 0.000 1.278 119 P CA -2.114 61.000 63.100 0.023 0.000 0.834 119 P CB 0.783 32.564 31.700 0.135 0.000 1.150 120 P HA -0.074 nan 4.420 nan 0.000 0.257 120 P C 0.584 177.831 177.300 -0.088 0.000 1.153 120 P CA 0.916 63.869 63.100 -0.244 0.000 0.762 120 P CB -0.125 31.340 31.700 -0.393 0.000 0.743 121 S N 1.990 117.658 115.700 -0.053 0.000 2.598 121 S HA 0.035 4.502 4.470 -0.005 0.000 0.256 121 S C 1.417 176.008 174.600 -0.014 0.000 1.350 121 S CA 0.137 58.328 58.200 -0.014 0.000 0.984 121 S CB 0.162 63.355 63.200 -0.011 0.000 0.930 121 S HN 0.446 nan 8.310 nan 0.000 0.577 122 S N 1.567 117.271 115.700 0.007 0.000 2.380 122 S HA -0.173 4.294 4.470 -0.005 0.000 0.217 122 S C 1.546 176.143 174.600 -0.005 0.000 1.036 122 S CA 1.339 59.546 58.200 0.011 0.000 1.050 122 S CB -1.161 62.049 63.200 0.017 0.000 1.016 122 S HN 0.804 nan 8.310 nan 0.000 0.419 123 E N 1.547 121.743 120.200 -0.007 0.000 2.237 123 E HA -0.305 4.042 4.350 -0.005 0.000 0.249 123 E C 2.064 178.650 176.600 -0.024 0.000 1.035 123 E CA 1.967 58.358 56.400 -0.014 0.000 0.992 123 E CB -1.045 28.643 29.700 -0.019 0.000 0.899 123 E HN 0.586 nan 8.360 nan 0.000 0.525 124 Q N -0.294 119.483 119.800 -0.039 0.000 1.968 124 Q HA -0.282 4.055 4.340 -0.005 0.000 0.216 124 Q C 2.365 178.337 176.000 -0.046 0.000 1.037 124 Q CA 2.565 58.336 55.803 -0.054 0.000 0.889 124 Q CB -0.556 28.129 28.738 -0.088 0.000 0.998 124 Q HN 0.322 nan 8.270 nan 0.000 0.417 125 L N -0.374 120.820 121.223 -0.048 0.000 2.021 125 L HA -0.290 4.047 4.340 -0.005 0.000 0.215 125 L C 2.566 179.430 176.870 -0.010 0.000 1.074 125 L CA 1.743 56.567 54.840 -0.027 0.000 0.760 125 L CB -1.161 40.903 42.059 0.008 0.000 0.889 125 L HN 0.321 nan 8.230 nan 0.000 0.433 126 T N -0.597 113.953 114.554 -0.006 0.000 2.649 126 T HA -0.241 4.106 4.350 -0.005 0.000 0.268 126 T C 2.037 176.731 174.700 -0.010 0.000 1.036 126 T CA 2.065 64.163 62.100 -0.004 0.000 1.157 126 T CB -0.231 68.634 68.868 -0.004 0.000 0.861 126 T HN 0.356 nan 8.240 nan 0.000 0.445 127 S N -0.593 115.097 115.700 -0.018 0.000 2.515 127 S HA 0.256 4.723 4.470 -0.005 0.000 0.231 127 S C 1.740 176.328 174.600 -0.021 0.000 0.987 127 S CA 0.879 59.068 58.200 -0.019 0.000 0.936 127 S CB 0.138 63.324 63.200 -0.024 0.000 0.766 127 S HN 0.790 nan 8.310 nan 0.000 0.528 128 G N 0.076 108.863 108.800 -0.023 0.000 2.367 128 G HA2 -0.023 3.934 3.960 -0.005 0.000 0.181 128 G HA3 -0.023 3.934 3.960 -0.005 0.000 0.181 128 G C 0.207 175.087 174.900 -0.034 0.000 1.000 128 G CA -0.340 44.747 45.100 -0.021 0.000 0.693 128 G HN 0.749 nan 8.290 nan 0.000 0.480 129 G N -0.522 108.248 108.800 -0.050 0.000 2.552 129 G HA2 0.829 4.786 3.960 -0.005 0.000 0.318 129 G HA3 0.829 4.786 3.960 -0.005 0.000 0.318 129 G C -0.278 174.553 174.900 -0.115 0.000 1.240 129 G CA -0.116 44.938 45.100 -0.076 0.000 1.002 129 G HN 1.599 nan 8.290 nan 0.000 0.493 130 A N -0.058 122.656 122.820 -0.177 0.000 2.684 130 A HA 0.653 4.970 4.320 -0.005 0.000 0.289 130 A C -0.443 176.933 177.584 -0.348 0.000 1.139 130 A CA -0.338 51.498 52.037 -0.335 0.000 0.793 130 A CB 0.932 19.689 19.000 -0.405 0.000 1.334 130 A HN 0.662 nan 8.150 nan 0.000 0.408 131 S N 0.629 116.140 115.700 -0.315 0.000 2.472 131 S HA 0.703 5.170 4.470 -0.005 0.000 0.303 131 S C -0.270 174.138 174.600 -0.321 0.000 1.099 131 S CA -0.441 57.587 58.200 -0.287 0.000 1.077 131 S CB 1.572 64.655 63.200 -0.196 0.000 1.031 131 S HN 0.673 nan 8.310 nan 0.000 0.487 132 V N 3.729 123.420 119.914 -0.373 0.000 2.555 132 V HA 0.577 4.694 4.120 -0.005 0.000 0.302 132 V C -0.312 175.669 176.094 -0.189 0.000 1.038 132 V CA -0.612 61.502 62.300 -0.309 0.000 0.887 132 V CB 1.912 33.441 31.823 -0.491 0.000 0.991 132 V HN 0.645 nan 8.190 nan 0.000 0.434 133 V N 2.987 122.943 119.914 0.071 0.000 2.769 133 V HA 0.552 4.669 4.120 -0.005 0.000 0.312 133 V C -0.436 175.969 176.094 0.518 0.000 1.058 133 V CA -0.503 61.918 62.300 0.202 0.000 0.952 133 V CB 1.988 33.867 31.823 0.093 0.000 1.019 133 V HN 1.018 nan 8.190 nan 0.000 0.445 134 c N 5.280 124.218 118.600 0.563 0.000 2.446 134 c HA 0.646 5.213 4.570 -0.005 0.000 0.329 134 c C -0.913 173.429 174.090 0.420 0.000 1.166 134 c CA -0.785 55.846 56.329 0.503 0.000 1.341 134 c CB -0.149 42.583 42.510 0.370 0.000 1.970 134 c HN 0.888 nan 8.230 nan 0.000 0.452 135 F N 7.267 127.379 119.950 0.270 0.000 2.445 135 F HA 0.601 5.125 4.527 -0.005 0.000 0.348 135 F C -0.771 175.104 175.800 0.125 0.000 1.125 135 F CA -1.152 56.950 58.000 0.170 0.000 0.983 135 F CB 1.060 40.168 39.000 0.180 0.000 1.198 135 F HN 0.534 nan 8.300 nan 0.000 0.436 136 L N 6.104 127.573 121.223 0.410 0.000 2.334 136 L HA 0.283 4.620 4.340 -0.005 0.000 0.286 136 L C 0.445 177.616 176.870 0.501 0.000 1.108 136 L CA -0.162 54.834 54.840 0.261 0.000 0.875 136 L CB -0.621 41.453 42.059 0.026 0.000 1.246 136 L HN 0.588 nan 8.230 nan 0.000 0.439 137 N N 1.774 120.707 118.700 0.389 0.000 2.383 137 N HA 0.101 4.838 4.740 -0.005 0.000 0.288 137 N C -0.047 175.744 175.510 0.469 0.000 1.320 137 N CA -0.499 52.815 53.050 0.439 0.000 0.941 137 N CB 0.145 38.689 38.487 0.094 0.000 1.078 137 N HN 0.532 nan 8.380 nan 0.000 0.509 138 N N 0.140 119.004 118.700 0.274 0.000 1.661 138 N HA -0.121 4.616 4.740 -0.005 0.000 0.331 138 N C -0.858 174.857 175.510 0.342 0.000 1.293 138 N CA 0.919 54.100 53.050 0.218 0.000 0.828 138 N CB -0.935 37.634 38.487 0.137 0.000 1.096 138 N HN 0.361 nan 8.380 nan 0.000 0.505 139 F N -0.474 119.575 119.950 0.165 0.000 2.779 139 F HA 0.704 5.228 4.527 -0.005 0.000 0.316 139 F C -1.464 174.525 175.800 0.316 0.000 1.164 139 F CA -1.490 56.592 58.000 0.136 0.000 0.924 139 F CB 1.441 40.399 39.000 -0.070 0.000 1.348 139 F HN 0.250 nan 8.300 nan 0.000 0.467 140 Y N 1.665 122.227 120.300 0.437 0.000 2.480 140 Y HA 0.533 5.080 4.550 -0.005 0.000 0.329 140 Y C -3.044 173.139 175.900 0.473 0.000 1.127 140 Y CA -2.295 56.031 58.100 0.377 0.000 1.037 140 Y CB 2.822 41.438 38.460 0.260 0.000 1.320 140 Y HN 0.557 nan 8.280 nan 0.000 0.446 141 P HA 0.110 nan 4.420 nan 0.000 0.276 141 P C -0.160 177.247 177.300 0.179 0.000 1.252 141 P CA -0.157 62.702 63.100 -0.402 0.000 0.802 141 P CB 1.682 33.033 31.700 -0.581 0.000 1.035 142 K N -0.118 120.210 120.400 -0.120 0.000 2.144 142 K HA -0.169 4.148 4.320 -0.005 0.000 0.209 142 K C -0.004 176.701 176.600 0.174 0.000 1.047 142 K CA 1.507 57.549 56.287 -0.408 0.000 0.927 142 K CB -0.459 31.715 32.500 -0.543 0.000 0.716 142 K HN 0.521 nan 8.250 nan 0.000 0.454 143 D N 0.906 121.384 120.400 0.130 0.000 2.382 143 D HA 0.069 4.707 4.640 -0.005 0.000 0.259 143 D C -0.144 176.356 176.300 0.335 0.000 1.224 143 D CA 0.568 54.675 54.000 0.179 0.000 0.894 143 D CB 0.640 41.446 40.800 0.010 0.000 1.127 143 D HN 0.128 nan 8.370 nan 0.000 0.487 144 I N 1.998 122.763 120.570 0.325 0.000 2.722 144 I HA 0.213 4.381 4.170 -0.005 0.000 0.292 144 I C -1.380 174.827 176.117 0.151 0.000 1.267 144 I CA -0.664 60.714 61.300 0.129 0.000 1.036 144 I CB 2.304 40.093 38.000 -0.352 0.000 1.281 144 I HN 0.106 nan 8.210 nan 0.000 0.423 145 N N 4.920 123.657 118.700 0.063 0.000 2.421 145 N HA 0.664 5.402 4.740 -0.005 0.000 0.285 145 N C -1.536 173.975 175.510 0.003 0.000 1.027 145 N CA -0.218 52.867 53.050 0.059 0.000 0.918 145 N CB 1.684 40.187 38.487 0.027 0.000 1.152 145 N HN 0.304 nan 8.380 nan 0.000 0.485 146 V N 2.674 122.586 119.914 -0.004 0.000 2.876 146 V HA 0.494 4.611 4.120 -0.005 0.000 0.312 146 V C -0.552 175.482 176.094 -0.099 0.000 1.085 146 V CA -0.781 61.468 62.300 -0.085 0.000 0.945 146 V CB 2.144 33.888 31.823 -0.132 0.000 1.017 146 V HN 0.661 nan 8.190 nan 0.000 0.428 147 K N 2.166 122.454 120.400 -0.187 0.000 2.306 147 K HA 0.708 5.025 4.320 -0.005 0.000 0.236 147 K C -1.830 174.614 176.600 -0.262 0.000 1.013 147 K CA -0.708 55.498 56.287 -0.135 0.000 0.857 147 K CB 2.361 34.812 32.500 -0.081 0.000 1.214 147 K HN 0.529 nan 8.250 nan 0.000 0.449 148 W N 0.928 122.251 121.300 0.039 0.000 3.211 148 W HA 0.319 4.976 4.660 -0.005 0.000 0.335 148 W C -1.030 175.526 176.519 0.062 0.000 1.113 148 W CA -0.555 56.827 57.345 0.062 0.000 1.235 148 W CB 1.796 31.303 29.460 0.079 0.000 1.365 148 W HN 0.302 nan 8.180 nan 0.000 0.476 149 K N 3.887 124.457 120.400 0.285 0.000 2.221 149 K HA 0.757 5.074 4.320 -0.005 0.000 0.258 149 K C -0.807 175.906 176.600 0.190 0.000 0.944 149 K CA -0.722 55.669 56.287 0.173 0.000 0.823 149 K CB 2.030 34.571 32.500 0.067 0.000 1.113 149 K HN 0.328 nan 8.250 nan 0.000 0.431 150 I N 2.561 123.183 120.570 0.086 0.000 2.411 150 I HA 0.136 4.303 4.170 -0.005 0.000 0.284 150 I C -0.579 175.408 176.117 -0.217 0.000 1.012 150 I CA -0.438 60.830 61.300 -0.053 0.000 1.119 150 I CB 1.635 39.606 38.000 -0.048 0.000 1.261 150 I HN 0.643 nan 8.210 nan 0.000 0.448 151 D N 5.049 125.298 120.400 -0.252 0.000 2.983 151 D HA -0.194 4.443 4.640 -0.005 0.000 0.225 151 D C 0.961 177.181 176.300 -0.133 0.000 1.174 151 D CA 2.015 55.882 54.000 -0.221 0.000 0.831 151 D CB -0.839 39.791 40.800 -0.284 0.000 1.104 151 D HN 1.130 nan 8.370 nan 0.000 0.421 152 G N -2.132 106.613 108.800 -0.091 0.000 2.198 152 G HA2 -0.017 3.940 3.960 -0.005 0.000 0.156 152 G HA3 -0.017 3.940 3.960 -0.005 0.000 0.156 152 G C 0.113 174.993 174.900 -0.033 0.000 1.012 152 G CA 0.465 45.532 45.100 -0.054 0.000 0.692 152 G HN 0.730 nan 8.290 nan 0.000 0.492 153 S N -0.625 115.059 115.700 -0.027 0.000 2.634 153 S HA 0.663 5.130 4.470 -0.005 0.000 0.296 153 S C -0.492 174.132 174.600 0.040 0.000 1.104 153 S CA -0.357 57.845 58.200 0.003 0.000 0.920 153 S CB 1.728 64.932 63.200 0.008 0.000 1.111 153 S HN 0.230 nan 8.310 nan 0.000 0.493 154 E N 1.437 121.666 120.200 0.048 0.000 2.376 154 E HA 0.281 4.628 4.350 -0.005 0.000 0.266 154 E C -0.366 176.297 176.600 0.106 0.000 1.009 154 E CA 0.148 56.596 56.400 0.081 0.000 0.902 154 E CB 0.395 30.132 29.700 0.061 0.000 0.972 154 E HN 0.342 nan 8.360 nan 0.000 0.439 155 R N 2.626 123.230 120.500 0.172 0.000 2.229 155 R HA 0.150 4.487 4.340 -0.005 0.000 0.328 155 R C 0.075 176.470 176.300 0.158 0.000 1.009 155 R CA -0.066 56.134 56.100 0.167 0.000 0.864 155 R CB 0.819 31.246 30.300 0.211 0.000 1.085 155 R HN 0.493 nan 8.270 nan 0.000 0.453 156 Q N 2.973 122.838 119.800 0.109 0.000 2.527 156 Q HA 0.258 4.595 4.340 -0.005 0.000 0.194 156 Q C -0.450 175.599 176.000 0.081 0.000 0.963 156 Q CA 0.661 56.521 55.803 0.095 0.000 0.861 156 Q CB 0.118 28.899 28.738 0.071 0.000 1.051 156 Q HN 0.671 nan 8.270 nan 0.000 0.605 157 N N 0.650 119.389 118.700 0.065 0.000 2.347 157 N HA 0.220 4.957 4.740 -0.005 0.000 0.278 157 N C 0.171 175.701 175.510 0.033 0.000 1.367 157 N CA 1.532 54.610 53.050 0.048 0.000 0.898 157 N CB 0.214 38.727 38.487 0.043 0.000 1.203 157 N HN 0.624 nan 8.380 nan 0.000 0.491 158 G N 0.031 108.843 108.800 0.020 0.000 2.705 158 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.193 158 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.193 158 G C 0.076 174.955 174.900 -0.035 0.000 1.015 158 G CA -0.121 44.970 45.100 -0.015 0.000 0.743 158 G HN 0.444 nan 8.290 nan 0.000 0.476 159 V N 1.547 121.463 119.914 0.004 0.000 3.376 159 V HA 0.672 4.789 4.120 -0.005 0.000 0.303 159 V C 0.760 176.863 176.094 0.016 0.000 1.100 159 V CA 0.255 62.561 62.300 0.009 0.000 1.126 159 V CB 1.586 33.486 31.823 0.128 0.000 1.085 159 V HN 0.457 nan 8.190 nan 0.000 0.480 160 L N 1.436 122.669 121.223 0.017 0.000 2.518 160 L HA 0.567 4.904 4.340 -0.005 0.000 0.257 160 L C -1.402 175.479 176.870 0.019 0.000 0.980 160 L CA -0.541 54.315 54.840 0.025 0.000 0.837 160 L CB 2.676 44.736 42.059 0.002 0.000 1.410 160 L HN 0.775 nan 8.230 nan 0.000 0.410 161 N N 0.272 118.990 118.700 0.030 0.000 2.396 161 N HA 0.786 5.523 4.740 -0.005 0.000 0.275 161 N C -1.929 173.603 175.510 0.036 0.000 1.218 161 N CA -0.734 52.285 53.050 -0.053 0.000 0.812 161 N CB 2.504 40.917 38.487 -0.122 0.000 1.592 161 N HN 0.478 nan 8.380 nan 0.000 0.480 162 S N -0.558 115.093 115.700 -0.081 0.000 2.547 162 S HA 0.510 4.977 4.470 -0.005 0.000 0.270 162 S C -1.486 173.232 174.600 0.197 0.000 1.150 162 S CA -0.998 57.355 58.200 0.254 0.000 0.850 162 S CB 1.403 64.671 63.200 0.113 0.000 1.118 162 S HN 0.409 nan 8.310 nan 0.000 0.461 163 W N 1.252 122.562 121.300 0.018 0.000 2.578 163 W HA 0.463 5.121 4.660 -0.005 0.000 0.364 163 W C 0.445 176.975 176.519 0.017 0.000 1.144 163 W CA -0.992 56.373 57.345 0.033 0.000 1.242 163 W CB 1.325 30.847 29.460 0.104 0.000 1.382 163 W HN 0.693 nan 8.180 nan 0.000 0.625 164 T N -1.087 113.615 114.554 0.247 0.000 2.770 164 T HA 0.121 4.468 4.350 -0.005 0.000 0.281 164 T C -0.478 174.319 174.700 0.161 0.000 0.981 164 T CA -0.448 61.730 62.100 0.129 0.000 0.955 164 T CB 1.359 70.280 68.868 0.087 0.000 1.060 164 T HN 0.243 nan 8.240 nan 0.000 0.531 165 D N -1.051 119.378 120.400 0.047 0.000 2.539 165 D HA 0.220 4.857 4.640 -0.005 0.000 0.276 165 D C -0.072 176.085 176.300 -0.238 0.000 1.206 165 D CA -0.669 53.322 54.000 -0.013 0.000 1.081 165 D CB 0.837 41.617 40.800 -0.034 0.000 1.142 165 D HN 0.641 nan 8.370 nan 0.000 0.595 166 Q N 0.707 120.203 119.800 -0.506 0.000 2.311 166 Q HA 0.030 4.367 4.340 -0.005 0.000 0.272 166 Q C -0.889 174.900 176.000 -0.351 0.000 1.012 166 Q CA -0.258 55.094 55.803 -0.752 0.000 0.891 166 Q CB 0.715 28.987 28.738 -0.777 0.000 1.201 166 Q HN 0.356 nan 8.270 nan 0.000 0.391 167 D N 2.590 122.833 120.400 -0.261 0.000 2.312 167 D HA 0.018 4.655 4.640 -0.005 0.000 0.252 167 D C 0.438 176.674 176.300 -0.106 0.000 1.150 167 D CA 0.134 54.056 54.000 -0.131 0.000 0.870 167 D CB 1.179 41.938 40.800 -0.068 0.000 1.153 167 D HN 0.789 nan 8.370 nan 0.000 0.457 168 S N 5.109 120.762 115.700 -0.077 0.000 2.434 168 S HA -0.321 4.147 4.470 -0.005 0.000 0.240 168 S C 1.782 176.353 174.600 -0.048 0.000 1.052 168 S CA 1.262 59.428 58.200 -0.056 0.000 1.198 168 S CB -0.377 62.801 63.200 -0.037 0.000 1.124 168 S HN 0.690 nan 8.310 nan 0.000 0.426 169 K N 2.058 122.437 120.400 -0.035 0.000 2.000 169 K HA -0.237 4.080 4.320 -0.005 0.000 0.218 169 K C 0.286 176.867 176.600 -0.032 0.000 1.053 169 K CA 2.226 58.497 56.287 -0.025 0.000 0.946 169 K CB -0.468 32.024 32.500 -0.014 0.000 0.723 169 K HN 0.717 nan 8.250 nan 0.000 0.446 170 D N -1.545 118.833 120.400 -0.037 0.000 2.895 170 D HA 0.198 4.835 4.640 -0.005 0.000 0.350 170 D C -0.325 175.934 176.300 -0.070 0.000 1.389 170 D CA 0.029 54.005 54.000 -0.041 0.000 0.812 170 D CB 0.912 41.705 40.800 -0.012 0.000 1.164 170 D HN 0.167 nan 8.370 nan 0.000 0.455 171 S N -1.368 114.264 115.700 -0.114 0.000 2.879 171 S HA -0.299 4.168 4.470 -0.005 0.000 0.280 171 S C 0.903 175.407 174.600 -0.160 0.000 1.317 171 S CA 1.701 59.790 58.200 -0.184 0.000 1.310 171 S CB -2.642 60.428 63.200 -0.217 0.000 1.616 171 S HN 0.823 nan 8.310 nan 0.000 0.717 172 T N 0.719 115.245 114.554 -0.046 0.000 2.834 172 T HA 0.535 4.882 4.350 -0.005 0.000 0.298 172 T C 0.193 174.935 174.700 0.070 0.000 0.966 172 T CA -0.542 61.606 62.100 0.080 0.000 1.141 172 T CB 0.273 69.194 68.868 0.087 0.000 0.905 172 T HN 0.392 nan 8.240 nan 0.000 0.535 173 Y N 1.128 121.219 120.300 -0.349 0.000 2.496 173 Y HA 0.611 5.158 4.550 -0.005 0.000 0.325 173 Y C 1.151 176.735 175.900 -0.528 0.000 1.271 173 Y CA -1.570 56.298 58.100 -0.387 0.000 1.368 173 Y CB 1.370 39.659 38.460 -0.286 0.000 1.415 173 Y HN 0.626 nan 8.280 nan 0.000 0.527 174 S N 0.869 116.570 115.700 0.002 0.000 2.740 174 S HA 0.662 5.129 4.470 -0.005 0.000 0.300 174 S C -1.205 173.404 174.600 0.015 0.000 1.147 174 S CA -0.799 57.490 58.200 0.150 0.000 0.871 174 S CB 2.102 65.590 63.200 0.480 0.000 1.173 174 S HN 0.525 nan 8.310 nan 0.000 0.510 175 M N 1.406 120.897 119.600 -0.181 0.000 2.605 175 M HA 0.425 4.902 4.480 -0.005 0.000 0.281 175 M C -2.138 173.830 176.300 -0.553 0.000 1.166 175 M CA -0.231 54.780 55.300 -0.482 0.000 0.875 175 M CB 1.798 34.045 32.600 -0.588 0.000 1.732 175 M HN 0.630 nan 8.290 nan 0.000 0.504 176 S N 1.824 117.224 115.700 -0.499 0.000 2.672 176 S HA 0.553 5.020 4.470 -0.005 0.000 0.291 176 S C -0.964 173.549 174.600 -0.145 0.000 1.145 176 S CA -0.542 57.489 58.200 -0.282 0.000 1.013 176 S CB 1.876 64.922 63.200 -0.257 0.000 1.017 176 S HN 0.640 nan 8.310 nan 0.000 0.487 177 S N 2.195 117.923 115.700 0.046 0.000 2.593 177 S HA 0.838 5.305 4.470 -0.005 0.000 0.297 177 S C -0.760 173.997 174.600 0.261 0.000 1.112 177 S CA -0.240 58.066 58.200 0.176 0.000 1.043 177 S CB 0.989 64.404 63.200 0.358 0.000 1.054 177 S HN 0.637 nan 8.310 nan 0.000 0.516 178 T N 3.840 118.457 114.554 0.106 0.000 3.071 178 T HA 0.392 4.739 4.350 -0.005 0.000 0.311 178 T C -1.138 173.374 174.700 -0.313 0.000 1.042 178 T CA -0.449 61.591 62.100 -0.100 0.000 1.028 178 T CB 0.978 69.799 68.868 -0.080 0.000 1.068 178 T HN 0.582 nan 8.240 nan 0.000 0.451 179 L N 2.546 123.394 121.223 -0.625 0.000 2.309 179 L HA 0.565 4.902 4.340 -0.005 0.000 0.282 179 L C 0.094 176.736 176.870 -0.379 0.000 1.036 179 L CA -0.374 54.121 54.840 -0.576 0.000 0.806 179 L CB 1.437 43.016 42.059 -0.801 0.000 1.220 179 L HN 0.630 nan 8.230 nan 0.000 0.429 180 T N 5.257 119.668 114.554 -0.239 0.000 2.749 180 T HA 0.554 4.901 4.350 -0.005 0.000 0.287 180 T C -0.301 174.291 174.700 -0.178 0.000 0.970 180 T CA -0.271 61.712 62.100 -0.195 0.000 0.980 180 T CB 0.634 69.426 68.868 -0.127 0.000 0.924 180 T HN 0.300 nan 8.240 nan 0.000 0.456 181 L N 2.055 123.157 121.223 -0.201 0.000 2.354 181 L HA 0.481 4.818 4.340 -0.005 0.000 0.264 181 L C 0.746 177.549 176.870 -0.112 0.000 1.008 181 L CA -1.017 53.740 54.840 -0.138 0.000 0.819 181 L CB 2.283 44.260 42.059 -0.137 0.000 1.339 181 L HN 0.553 nan 8.230 nan 0.000 0.420 182 T N 0.572 115.089 114.554 -0.062 0.000 2.795 182 T HA -0.045 4.302 4.350 -0.005 0.000 0.314 182 T C 1.055 175.744 174.700 -0.017 0.000 1.069 182 T CA 0.029 62.104 62.100 -0.042 0.000 1.071 182 T CB 0.911 69.765 68.868 -0.024 0.000 0.988 182 T HN 0.619 nan 8.240 nan 0.000 0.543 183 K N 1.005 121.406 120.400 0.001 0.000 2.057 183 K HA -0.132 4.185 4.320 -0.005 0.000 0.206 183 K C 1.652 178.286 176.600 0.056 0.000 1.050 183 K CA 1.767 58.092 56.287 0.064 0.000 0.935 183 K CB -0.194 32.337 32.500 0.051 0.000 0.715 183 K HN 0.535 nan 8.250 nan 0.000 0.439 184 D N 0.607 121.015 120.400 0.014 0.000 2.172 184 D HA -0.186 4.451 4.640 -0.005 0.000 0.196 184 D C 1.419 177.691 176.300 -0.046 0.000 0.999 184 D CA 1.317 55.312 54.000 -0.008 0.000 0.856 184 D CB 0.172 40.965 40.800 -0.013 0.000 0.934 184 D HN 0.365 nan 8.370 nan 0.000 0.453 185 E N -1.571 118.595 120.200 -0.057 0.000 2.474 185 E HA -0.041 4.306 4.350 -0.005 0.000 0.195 185 E C 0.983 177.455 176.600 -0.215 0.000 1.039 185 E CA -0.274 56.015 56.400 -0.185 0.000 0.881 185 E CB 0.202 29.839 29.700 -0.105 0.000 0.970 185 E HN 0.511 nan 8.360 nan 0.000 0.486 186 Y N 0.981 121.198 120.300 -0.140 0.000 2.176 186 Y HA -0.090 4.457 4.550 -0.005 0.000 0.291 186 Y C 1.868 177.760 175.900 -0.013 0.000 1.122 186 Y CA 1.310 59.371 58.100 -0.064 0.000 1.128 186 Y CB 0.362 38.763 38.460 -0.099 0.000 1.005 186 Y HN 0.031 nan 8.280 nan 0.000 0.509 187 E N 0.347 120.505 120.200 -0.070 0.000 2.204 187 E HA -0.168 4.179 4.350 -0.005 0.000 0.195 187 E C 1.211 177.714 176.600 -0.163 0.000 0.990 187 E CA 0.666 56.988 56.400 -0.130 0.000 0.821 187 E CB -0.073 29.590 29.700 -0.061 0.000 0.750 187 E HN 0.348 nan 8.360 nan 0.000 0.477 188 R N 1.202 121.529 120.500 -0.287 0.000 2.808 188 R HA -0.009 4.328 4.340 -0.005 0.000 0.215 188 R C -0.430 175.762 176.300 -0.180 0.000 1.569 188 R CA 0.447 56.328 56.100 -0.365 0.000 1.396 188 R CB -0.480 29.504 30.300 -0.527 0.000 1.048 188 R HN 0.183 nan 8.270 nan 0.000 0.501 189 H N -2.339 116.725 119.070 -0.010 0.000 2.904 189 H HA 0.259 4.812 4.556 -0.005 0.000 0.290 189 H C 0.150 175.378 175.328 -0.167 0.000 1.437 189 H CA -1.157 54.856 56.048 -0.058 0.000 1.147 189 H CB 0.609 30.401 29.762 0.050 0.000 1.824 189 H HN -0.117 nan 8.280 nan 0.000 0.505 190 N N -0.889 117.701 118.700 -0.183 0.000 2.357 190 N HA 0.080 4.817 4.740 -0.005 0.000 0.260 190 N C -0.388 174.874 175.510 -0.413 0.000 1.035 190 N CA 0.113 53.017 53.050 -0.245 0.000 0.839 190 N CB 1.315 39.723 38.487 -0.131 0.000 1.723 190 N HN 0.230 nan 8.380 nan 0.000 0.617 191 S N 0.177 115.614 115.700 -0.438 0.000 2.664 191 S HA 0.611 5.078 4.470 -0.005 0.000 0.304 191 S C -1.373 172.874 174.600 -0.589 0.000 1.099 191 S CA -0.382 57.617 58.200 -0.335 0.000 1.003 191 S CB 1.361 64.478 63.200 -0.139 0.000 1.092 191 S HN 0.124 nan 8.310 nan 0.000 0.525 192 Y N 0.545 120.959 120.300 0.189 0.000 2.409 192 Y HA 0.552 5.099 4.550 -0.005 0.000 0.343 192 Y C 0.283 176.363 175.900 0.299 0.000 0.973 192 Y CA -0.628 57.657 58.100 0.310 0.000 1.064 192 Y CB 2.088 40.776 38.460 0.380 0.000 1.207 192 Y HN 0.485 nan 8.280 nan 0.000 0.452 193 T N 1.969 116.745 114.554 0.370 0.000 2.921 193 T HA 0.343 4.690 4.350 -0.005 0.000 0.297 193 T C -1.221 173.337 174.700 -0.237 0.000 1.013 193 T CA -0.643 61.499 62.100 0.069 0.000 0.990 193 T CB 1.087 69.947 68.868 -0.015 0.000 1.023 193 T HN 0.793 nan 8.240 nan 0.000 0.447 194 c N 3.654 121.842 118.600 -0.686 0.000 2.341 194 c HA 0.841 5.408 4.570 -0.005 0.000 0.338 194 c C -0.289 173.477 174.090 -0.539 0.000 1.257 194 c CA -0.216 55.371 56.329 -1.237 0.000 1.883 194 c CB -0.313 41.382 42.510 -1.358 0.000 2.334 194 c HN 1.066 nan 8.230 nan 0.000 0.524 195 E N 3.832 123.779 120.200 -0.421 0.000 2.321 195 E HA 0.670 5.017 4.350 -0.005 0.000 0.278 195 E C -1.506 174.977 176.600 -0.195 0.000 0.902 195 E CA -0.454 55.805 56.400 -0.235 0.000 0.758 195 E CB 1.958 31.559 29.700 -0.164 0.000 1.213 195 E HN 1.093 nan 8.360 nan 0.000 0.426 196 A N 2.991 125.723 122.820 -0.147 0.000 2.422 196 A HA 0.632 4.949 4.320 -0.005 0.000 0.302 196 A C -0.340 177.198 177.584 -0.076 0.000 1.041 196 A CA -0.605 51.361 52.037 -0.119 0.000 0.708 196 A CB 1.888 20.799 19.000 -0.147 0.000 1.257 196 A HN 0.566 nan 8.150 nan 0.000 0.414 197 T N 1.581 116.104 114.554 -0.052 0.000 2.770 197 T HA 0.585 4.933 4.350 -0.005 0.000 0.281 197 T C -0.369 174.346 174.700 0.026 0.000 0.981 197 T CA 0.216 62.301 62.100 -0.024 0.000 0.955 197 T CB 0.243 69.096 68.868 -0.026 0.000 1.060 197 T HN 0.802 nan 8.240 nan 0.000 0.531 198 H N 0.258 119.270 119.070 -0.096 0.000 3.091 198 H HA 0.035 4.588 4.556 -0.005 0.000 0.298 198 H C 0.530 175.809 175.328 -0.083 0.000 1.313 198 H CA -0.328 55.650 56.048 -0.117 0.000 1.638 198 H CB 0.616 30.264 29.762 -0.190 0.000 2.329 198 H HN 0.657 nan 8.280 nan 0.000 0.409 199 K N 2.185 122.105 120.400 -0.801 0.000 2.370 199 K HA -0.215 4.102 4.320 -0.005 0.000 0.204 199 K C 0.860 177.328 176.600 -0.220 0.000 1.038 199 K CA 2.645 58.648 56.287 -0.473 0.000 0.936 199 K CB -0.076 32.117 32.500 -0.512 0.000 0.737 199 K HN 0.553 nan 8.250 nan 0.000 0.493 200 T N -2.440 112.086 114.554 -0.046 0.000 3.235 200 T HA 0.211 4.558 4.350 -0.005 0.000 0.251 200 T C 0.435 175.164 174.700 0.048 0.000 1.060 200 T CA -0.052 62.101 62.100 0.088 0.000 0.949 200 T CB 0.331 69.337 68.868 0.229 0.000 1.020 200 T HN 0.218 nan 8.240 nan 0.000 0.564 201 S N -0.622 115.083 115.700 0.009 0.000 2.815 201 S HA 0.558 5.025 4.470 -0.005 0.000 0.296 201 S C -0.258 174.333 174.600 -0.014 0.000 1.224 201 S CA 0.049 58.251 58.200 0.003 0.000 0.938 201 S CB 1.040 64.245 63.200 0.008 0.000 1.285 201 S HN 0.145 nan 8.310 nan 0.000 0.549 202 T N 1.063 115.611 114.554 -0.011 0.000 3.154 202 T HA 0.270 4.617 4.350 -0.005 0.000 0.258 202 T C 0.194 174.883 174.700 -0.018 0.000 0.899 202 T CA 0.480 62.569 62.100 -0.017 0.000 0.908 202 T CB -0.271 68.588 68.868 -0.015 0.000 1.260 202 T HN 0.847 nan 8.240 nan 0.000 0.521 203 S N 2.828 118.519 115.700 -0.016 0.000 2.580 203 S HA 0.494 4.961 4.470 -0.005 0.000 0.274 203 S C -2.743 171.841 174.600 -0.026 0.000 1.329 203 S CA -1.121 57.067 58.200 -0.021 0.000 1.036 203 S CB 0.575 63.763 63.200 -0.020 0.000 0.919 203 S HN -0.005 nan 8.310 nan 0.000 0.515 204 P HA 0.140 nan 4.420 nan 0.000 0.271 204 P C -0.412 176.859 177.300 -0.049 0.000 1.233 204 P CA -0.355 62.718 63.100 -0.046 0.000 0.795 204 P CB 0.333 32.001 31.700 -0.053 0.000 0.936 205 I N 0.907 121.438 120.570 -0.065 0.000 2.530 205 I HA 0.550 4.717 4.170 -0.005 0.000 0.297 205 I C -0.944 175.123 176.117 -0.083 0.000 1.011 205 I CA -0.673 60.588 61.300 -0.065 0.000 1.107 205 I CB 1.346 39.303 38.000 -0.072 0.000 1.285 205 I HN 0.091 nan 8.210 nan 0.000 0.436 206 V N 0.000 119.869 119.914 -0.075 0.000 2.409 206 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 206 V CA 0.000 62.245 62.300 -0.091 0.000 1.235 206 V CB 0.000 31.776 31.823 -0.078 0.000 1.184 206 V HN 0.000 nan 8.190 nan 0.000 0.556