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 1sfl_1_B DATA FIRST_RESID 3 DATA SEQUENCE HVEVVATITP QLSIEETLIQ KINHRIDAID VLELRIDQFE NVTVDQVAEM DATA SEQUENCE ITKLKXXXDS FKLLVTYRTK LQGGYGQFTN DSYLNLISDL ANINGIDMID DATA SEQUENCE IEWQADIDIE KHQRIITHLQ QYNKEVIISH HNFESTPPLD ELQFIFFKMQ DATA SEQUENCE KFNPEYVKLA VMPHNKNDVL NLLQAMSTFS DTMDCKVVGI SMSKLGLISR DATA SEQUENCE TAQGVFGGAL TYGCIGEPQA PGQIDVTDLK AQVTLY 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.350 175.328 0.037 0.000 0.993 3 H CA 0.000 56.063 56.048 0.025 0.000 1.023 3 H CB 0.000 29.776 29.762 0.023 0.000 1.292 4 V N 4.851 124.685 119.914 -0.133 0.000 2.649 4 V HA 0.190 4.310 4.120 -0.000 0.000 0.292 4 V C 0.745 176.808 176.094 -0.052 0.000 1.055 4 V CA -0.186 62.094 62.300 -0.033 0.000 1.023 4 V CB 1.384 33.180 31.823 -0.045 0.000 0.992 4 V HN 0.614 nan 8.190 nan 0.000 0.480 5 E N 2.371 122.616 120.200 0.076 0.000 2.191 5 E HA 0.459 4.809 4.350 -0.000 0.000 0.278 5 E C -1.193 175.393 176.600 -0.025 0.000 0.972 5 E CA -0.665 55.782 56.400 0.080 0.000 0.804 5 E CB 2.324 32.097 29.700 0.122 0.000 1.110 5 E HN 0.429 nan 8.360 nan 0.000 0.394 6 V N 3.451 123.345 119.914 -0.034 0.000 2.432 6 V HA 0.141 4.261 4.120 -0.000 0.000 0.275 6 V C -0.021 175.989 176.094 -0.140 0.000 1.043 6 V CA -0.550 61.703 62.300 -0.078 0.000 0.925 6 V CB 1.357 33.154 31.823 -0.044 0.000 0.985 6 V HN 0.392 nan 8.190 nan 0.000 0.466 7 V N 4.469 124.236 119.914 -0.246 0.000 2.398 7 V HA 0.693 4.813 4.120 -0.000 0.000 0.286 7 V C 0.443 176.413 176.094 -0.207 0.000 1.026 7 V CA -0.561 61.541 62.300 -0.331 0.000 0.868 7 V CB 1.571 32.944 31.823 -0.750 0.000 0.982 7 V HN 0.955 nan 8.190 nan 0.000 0.443 8 A N 3.477 126.186 122.820 -0.185 0.000 2.260 8 A HA 0.685 5.005 4.320 -0.000 0.000 0.314 8 A C 0.241 177.765 177.584 -0.099 0.000 1.257 8 A CA -0.348 51.609 52.037 -0.133 0.000 0.871 8 A CB 0.432 19.320 19.000 -0.186 0.000 1.166 8 A HN 0.734 nan 8.150 nan 0.000 0.522 9 T N 3.951 118.491 114.554 -0.023 0.000 2.767 9 T HA 0.540 4.890 4.350 -0.000 0.000 0.288 9 T C 0.183 174.871 174.700 -0.019 0.000 0.963 9 T CA 0.072 62.175 62.100 0.004 0.000 1.019 9 T CB 0.080 68.989 68.868 0.068 0.000 0.923 9 T HN 0.627 nan 8.240 nan 0.000 0.468 10 I N -0.124 120.427 120.570 -0.033 0.000 2.740 10 I HA 0.754 4.924 4.170 -0.000 0.000 0.303 10 I C -0.434 175.663 176.117 -0.033 0.000 1.044 10 I CA -0.814 60.469 61.300 -0.028 0.000 1.064 10 I CB 2.598 40.579 38.000 -0.032 0.000 1.249 10 I HN 0.350 nan 8.210 nan 0.000 0.433 11 T N 4.177 118.718 114.554 -0.022 0.000 3.734 11 T HA 0.338 4.688 4.350 -0.000 0.000 0.238 11 T C -2.299 172.401 174.700 0.001 0.000 1.205 11 T CA -0.608 61.462 62.100 -0.049 0.000 1.606 11 T CB 0.182 69.038 68.868 -0.020 0.000 0.832 11 T HN 0.586 nan 8.240 nan 0.000 0.655 12 P HA 0.312 nan 4.420 nan 0.000 0.282 12 P C -0.424 177.105 177.300 0.383 0.000 1.286 12 P CA -0.420 62.770 63.100 0.150 0.000 0.777 12 P CB 0.915 32.696 31.700 0.134 0.000 1.184 13 Q N -0.718 119.273 119.800 0.318 0.000 2.240 13 Q HA 0.247 4.587 4.340 -0.000 0.000 0.260 13 Q C 1.492 177.471 176.000 -0.036 0.000 1.018 13 Q CA -1.048 54.890 55.803 0.223 0.000 0.898 13 Q CB 0.834 29.582 28.738 0.016 0.000 1.301 13 Q HN 0.259 nan 8.270 nan 0.000 0.469 14 L N 0.354 121.211 121.223 -0.610 0.000 2.119 14 L HA -0.230 4.110 4.340 -0.000 0.000 0.226 14 L C 0.713 177.530 176.870 -0.090 0.000 1.093 14 L CA 1.875 56.498 54.840 -0.361 0.000 0.806 14 L CB -1.361 40.475 42.059 -0.372 0.000 0.902 14 L HN 0.418 nan 8.230 nan 0.000 0.444 15 S N 0.640 116.295 115.700 -0.075 0.000 3.036 15 S HA 0.190 4.660 4.470 -0.000 0.000 0.301 15 S C 0.382 174.991 174.600 0.016 0.000 1.205 15 S CA -0.537 57.650 58.200 -0.022 0.000 0.999 15 S CB -0.233 62.949 63.200 -0.031 0.000 1.337 15 S HN 0.185 nan 8.310 nan 0.000 0.515 16 I N 4.586 125.182 120.570 0.043 0.000 2.792 16 I HA -0.012 4.158 4.170 -0.000 0.000 0.284 16 I C 0.696 176.833 176.117 0.032 0.000 1.166 16 I CA -0.057 61.277 61.300 0.057 0.000 1.375 16 I CB -0.257 37.784 38.000 0.067 0.000 1.421 16 I HN 0.426 nan 8.210 nan 0.000 0.544 17 E N 5.195 125.411 120.200 0.027 0.000 2.556 17 E HA -0.213 4.137 4.350 -0.000 0.000 0.273 17 E C 0.645 177.250 176.600 0.008 0.000 1.175 17 E CA 0.376 56.785 56.400 0.014 0.000 1.066 17 E CB 0.358 30.065 29.700 0.012 0.000 1.036 17 E HN 0.677 nan 8.360 nan 0.000 0.471 18 E N -0.091 120.110 120.200 0.002 0.000 2.431 18 E HA 0.012 4.362 4.350 -0.000 0.000 0.200 18 E C 1.351 177.942 176.600 -0.015 0.000 0.995 18 E CA 0.680 57.077 56.400 -0.004 0.000 0.915 18 E CB 0.154 29.852 29.700 -0.002 0.000 0.930 18 E HN 0.429 nan 8.360 nan 0.000 0.496 19 T N 1.285 115.833 114.554 -0.010 0.000 2.770 19 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 19 T C 1.597 176.281 174.700 -0.027 0.000 1.039 19 T CA 1.107 63.198 62.100 -0.014 0.000 1.142 19 T CB -0.240 68.627 68.868 -0.002 0.000 0.868 19 T HN 0.115 nan 8.240 nan 0.000 0.435 20 L N 1.701 122.914 121.223 -0.016 0.000 2.005 20 L HA 0.102 4.442 4.340 -0.000 0.000 0.207 20 L C 2.199 179.049 176.870 -0.032 0.000 1.072 20 L CA 1.406 56.235 54.840 -0.018 0.000 0.744 20 L CB -1.033 41.026 42.059 -0.001 0.000 0.895 20 L HN 0.242 nan 8.230 nan 0.000 0.433 21 I N -0.649 119.908 120.570 -0.021 0.000 2.530 21 I HA -0.307 3.863 4.170 -0.000 0.000 0.257 21 I C 2.345 178.425 176.117 -0.061 0.000 1.179 21 I CA 1.675 62.965 61.300 -0.016 0.000 1.440 21 I CB -0.463 37.539 38.000 0.004 0.000 1.087 21 I HN 0.575 nan 8.210 nan 0.000 0.440 22 Q N 0.124 119.856 119.800 -0.112 0.000 2.123 22 Q HA -0.128 4.212 4.340 -0.000 0.000 0.196 22 Q C 2.167 177.909 176.000 -0.430 0.000 0.958 22 Q CA 0.924 56.577 55.803 -0.249 0.000 0.841 22 Q CB 0.032 28.640 28.738 -0.216 0.000 0.915 22 Q HN 0.506 nan 8.270 nan 0.000 0.455 23 K N 0.307 120.566 120.400 -0.235 0.000 2.147 23 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 23 K C 1.973 178.530 176.600 -0.071 0.000 1.049 23 K CA 0.905 57.115 56.287 -0.128 0.000 0.936 23 K CB 0.031 32.516 32.500 -0.024 0.000 0.722 23 K HN 0.249 nan 8.250 nan 0.000 0.446 24 I N 1.923 122.451 120.570 -0.071 0.000 2.142 24 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 24 I C 1.652 177.777 176.117 0.013 0.000 1.078 24 I CA 1.646 62.925 61.300 -0.035 0.000 1.343 24 I CB -1.329 36.658 38.000 -0.021 0.000 1.046 24 I HN 0.281 nan 8.210 nan 0.000 0.405 25 N N -0.168 118.528 118.700 -0.006 0.000 2.205 25 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 25 N C 1.767 177.344 175.510 0.113 0.000 1.015 25 N CA 0.863 53.942 53.050 0.048 0.000 0.862 25 N CB -0.277 38.213 38.487 0.005 0.000 0.986 25 N HN 0.552 nan 8.380 nan 0.000 0.429 26 H N 0.214 119.306 119.070 0.037 0.000 2.421 26 H HA 0.058 4.614 4.556 -0.000 0.000 0.298 26 H C 1.236 176.579 175.328 0.025 0.000 1.087 26 H CA 0.633 56.697 56.048 0.027 0.000 1.330 26 H CB 0.273 30.046 29.762 0.018 0.000 1.388 26 H HN 0.108 nan 8.280 nan 0.000 0.526 27 R N 0.486 121.074 120.500 0.148 0.000 2.466 27 R HA 0.101 4.441 4.340 -0.000 0.000 0.279 27 R C 1.661 178.003 176.300 0.070 0.000 0.976 27 R CA -0.183 55.966 56.100 0.081 0.000 1.081 27 R CB 0.215 30.541 30.300 0.043 0.000 1.215 27 R HN 0.353 nan 8.270 nan 0.000 0.546 28 I N 1.501 122.134 120.570 0.104 0.000 2.290 28 I HA -0.388 3.782 4.170 -0.000 0.000 0.253 28 I C 1.928 178.114 176.117 0.115 0.000 1.112 28 I CA 1.758 63.142 61.300 0.139 0.000 1.377 28 I CB 0.035 38.122 38.000 0.144 0.000 1.060 28 I HN 0.297 nan 8.210 nan 0.000 0.428 29 D N 0.628 121.077 120.400 0.081 0.000 2.224 29 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 29 D C 1.777 178.110 176.300 0.055 0.000 0.965 29 D CA 1.247 55.287 54.000 0.065 0.000 0.852 29 D CB 0.306 41.135 40.800 0.048 0.000 0.947 29 D HN 0.488 nan 8.370 nan 0.000 0.494 30 A N 0.078 122.923 122.820 0.041 0.000 2.308 30 A HA 0.247 4.567 4.320 -0.000 0.000 0.217 30 A C 0.989 178.576 177.584 0.005 0.000 1.216 30 A CA -0.250 51.799 52.037 0.021 0.000 0.864 30 A CB 0.137 19.144 19.000 0.010 0.000 0.902 30 A HN 0.185 nan 8.150 nan 0.000 0.499 31 I N 0.455 121.033 120.570 0.013 0.000 2.328 31 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 31 I C -0.185 175.962 176.117 0.050 0.000 1.012 31 I CA -0.465 60.813 61.300 -0.037 0.000 1.195 31 I CB 1.512 39.411 38.000 -0.169 0.000 1.350 31 I HN 0.116 nan 8.210 nan 0.000 0.464 32 D N 4.508 124.928 120.400 0.032 0.000 2.262 32 D HA 0.104 4.744 4.640 -0.000 0.000 0.212 32 D C 0.328 176.693 176.300 0.108 0.000 0.964 32 D CA 1.234 55.293 54.000 0.099 0.000 0.875 32 D CB 0.993 41.846 40.800 0.089 0.000 0.996 32 D HN 0.179 nan 8.370 nan 0.000 0.497 33 V N 1.800 121.704 119.914 -0.016 0.000 2.638 33 V HA 0.270 4.390 4.120 -0.000 0.000 0.306 33 V C -0.800 175.182 176.094 -0.188 0.000 1.052 33 V CA -0.922 61.352 62.300 -0.042 0.000 0.885 33 V CB 2.723 34.478 31.823 -0.112 0.000 0.999 33 V HN -0.049 nan 8.190 nan 0.000 0.424 34 L N 4.205 125.306 121.223 -0.204 0.000 2.262 34 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 34 L C 0.072 176.868 176.870 -0.124 0.000 1.035 34 L CA 0.222 54.861 54.840 -0.336 0.000 0.820 34 L CB 1.142 42.836 42.059 -0.608 0.000 1.204 34 L HN 0.822 nan 8.230 nan 0.000 0.424 35 E N 4.873 125.008 120.200 -0.108 0.000 2.089 35 E HA 0.230 4.580 4.350 -0.000 0.000 0.284 35 E C -1.277 175.308 176.600 -0.026 0.000 1.023 35 E CA -0.780 55.600 56.400 -0.034 0.000 0.819 35 E CB 1.080 30.795 29.700 0.025 0.000 1.076 35 E HN 0.645 nan 8.360 nan 0.000 0.396 36 L N 6.307 127.522 121.223 -0.013 0.000 2.270 36 L HA 0.293 4.633 4.340 -0.000 0.000 0.286 36 L C -0.457 176.380 176.870 -0.056 0.000 1.059 36 L CA -0.312 54.512 54.840 -0.026 0.000 0.839 36 L CB 0.320 42.380 42.059 0.002 0.000 1.221 36 L HN 0.457 nan 8.230 nan 0.000 0.431 37 R N 5.550 125.994 120.500 -0.092 0.000 2.438 37 R HA 0.267 4.607 4.340 -0.000 0.000 0.287 37 R C 0.741 176.872 176.300 -0.282 0.000 1.077 37 R CA 0.040 56.052 56.100 -0.146 0.000 1.034 37 R CB 0.840 31.058 30.300 -0.136 0.000 0.993 37 R HN 0.896 nan 8.270 nan 0.000 0.459 38 I N -1.273 119.109 120.570 -0.313 0.000 4.338 38 I HA 0.105 4.275 4.170 -0.000 0.000 0.329 38 I C 0.846 176.655 176.117 -0.513 0.000 1.378 38 I CA -0.176 60.816 61.300 -0.514 0.000 1.170 38 I CB 0.331 38.212 38.000 -0.198 0.000 1.206 38 I HN 0.392 nan 8.210 nan 0.000 0.432 39 D N 1.790 121.837 120.400 -0.590 0.000 2.350 39 D HA -0.234 4.406 4.640 -0.000 0.000 0.216 39 D C 1.464 177.531 176.300 -0.389 0.000 0.968 39 D CA 0.657 54.100 54.000 -0.928 0.000 0.894 39 D CB -0.158 39.971 40.800 -1.119 0.000 0.909 39 D HN 0.620 nan 8.370 nan 0.000 0.520 40 Q N 0.710 120.340 119.800 -0.284 0.000 2.282 40 Q HA 0.051 4.391 4.340 -0.000 0.000 0.205 40 Q C -0.390 175.706 176.000 0.160 0.000 0.915 40 Q CA -0.179 55.559 55.803 -0.108 0.000 0.949 40 Q CB -0.928 27.732 28.738 -0.130 0.000 1.035 40 Q HN 0.364 nan 8.270 nan 0.000 0.484 41 F N 1.279 121.204 119.950 -0.042 0.000 2.427 41 F HA 0.383 4.910 4.527 -0.000 0.000 0.348 41 F C 0.470 176.317 175.800 0.079 0.000 1.125 41 F CA -1.208 56.802 58.000 0.016 0.000 0.989 41 F CB 1.609 40.636 39.000 0.044 0.000 1.165 41 F HN -0.030 nan 8.300 nan 0.000 0.442 42 E N 3.829 124.196 120.200 0.278 0.000 2.344 42 E HA 0.003 4.353 4.350 -0.000 0.000 0.270 42 E C -0.133 176.663 176.600 0.328 0.000 1.021 42 E CA -0.012 56.555 56.400 0.279 0.000 0.887 42 E CB 0.431 30.231 29.700 0.167 0.000 0.997 42 E HN 0.594 nan 8.360 nan 0.000 0.429 43 N N 0.925 119.936 118.700 0.519 0.000 2.725 43 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 43 N C -0.422 175.345 175.510 0.428 0.000 1.031 43 N CA 0.454 53.760 53.050 0.427 0.000 0.720 43 N CB -1.449 37.138 38.487 0.167 0.000 0.930 43 N HN 0.221 nan 8.380 nan 0.000 0.543 44 V N 0.989 121.240 119.914 0.561 0.000 2.637 44 V HA 0.328 4.448 4.120 -0.000 0.000 0.296 44 V C 1.081 177.392 176.094 0.361 0.000 1.046 44 V CA 0.613 63.159 62.300 0.409 0.000 1.066 44 V CB 1.193 33.267 31.823 0.418 0.000 0.968 44 V HN 0.503 nan 8.190 nan 0.000 0.483 45 T N 3.019 117.712 114.554 0.232 0.000 2.932 45 T HA 0.450 4.800 4.350 -0.000 0.000 0.289 45 T C 0.856 175.632 174.700 0.126 0.000 1.039 45 T CA -0.239 61.957 62.100 0.160 0.000 1.024 45 T CB 1.596 70.524 68.868 0.100 0.000 1.090 45 T HN 0.359 nan 8.240 nan 0.000 0.496 46 V N 1.362 121.326 119.914 0.084 0.000 2.490 46 V HA -0.118 4.002 4.120 -0.000 0.000 0.250 46 V C 2.086 178.212 176.094 0.054 0.000 1.061 46 V CA 2.085 64.419 62.300 0.057 0.000 1.064 46 V CB -1.067 30.769 31.823 0.022 0.000 0.670 46 V HN 0.893 nan 8.190 nan 0.000 0.461 47 D N -0.309 120.121 120.400 0.051 0.000 2.117 47 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 47 D C 2.334 178.666 176.300 0.053 0.000 0.982 47 D CA 1.050 55.075 54.000 0.042 0.000 0.828 47 D CB -0.193 40.626 40.800 0.032 0.000 0.967 47 D HN 0.502 nan 8.370 nan 0.000 0.464 48 Q N 0.245 120.087 119.800 0.070 0.000 2.050 48 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 48 Q C 2.312 178.381 176.000 0.115 0.000 0.980 48 Q CA 1.013 56.863 55.803 0.078 0.000 0.840 48 Q CB -0.112 28.679 28.738 0.088 0.000 0.898 48 Q HN 0.198 nan 8.270 nan 0.000 0.424 49 V N 1.155 121.151 119.914 0.138 0.000 2.343 49 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 49 V C 2.305 178.453 176.094 0.090 0.000 1.051 49 V CA 1.781 64.162 62.300 0.135 0.000 1.036 49 V CB -1.071 30.818 31.823 0.111 0.000 0.654 49 V HN 0.410 nan 8.190 nan 0.000 0.451 50 A N -0.406 122.454 122.820 0.066 0.000 1.908 50 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 50 A C 2.177 179.791 177.584 0.049 0.000 1.181 50 A CA 1.982 54.047 52.037 0.048 0.000 0.627 50 A CB -0.457 18.564 19.000 0.034 0.000 0.818 50 A HN 0.632 nan 8.150 nan 0.000 0.445 51 E N -0.526 119.705 120.200 0.052 0.000 2.023 51 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 51 E C 2.138 178.771 176.600 0.055 0.000 1.003 51 E CA 1.696 58.123 56.400 0.045 0.000 0.809 51 E CB -0.347 29.375 29.700 0.038 0.000 0.755 51 E HN 0.669 nan 8.360 nan 0.000 0.449 52 M N 0.154 119.800 119.600 0.078 0.000 2.143 52 M HA -0.237 4.243 4.480 -0.000 0.000 0.258 52 M C 2.262 178.610 176.300 0.079 0.000 1.071 52 M CA 1.220 56.575 55.300 0.092 0.000 1.088 52 M CB -0.465 32.219 32.600 0.141 0.000 1.360 52 M HN 0.109 nan 8.290 nan 0.000 0.404 53 I N 0.755 121.369 120.570 0.074 0.000 2.099 53 I HA -0.279 3.890 4.170 -0.000 0.000 0.239 53 I C 2.856 179.005 176.117 0.055 0.000 1.066 53 I CA 2.269 63.609 61.300 0.067 0.000 1.324 53 I CB -1.116 36.918 38.000 0.056 0.000 1.037 53 I HN 0.453 nan 8.210 nan 0.000 0.401 54 T N -1.422 113.157 114.554 0.043 0.000 2.737 54 T HA -0.284 4.066 4.350 -0.000 0.000 0.269 54 T C 1.970 176.690 174.700 0.032 0.000 1.040 54 T CA 1.227 63.346 62.100 0.031 0.000 1.142 54 T CB -0.444 68.439 68.868 0.026 0.000 0.861 54 T HN 0.106 nan 8.240 nan 0.000 0.456 55 K N 0.796 121.221 120.400 0.040 0.000 2.585 55 K HA 0.113 4.433 4.320 -0.000 0.000 0.194 55 K C 1.589 178.218 176.600 0.049 0.000 1.037 55 K CA 0.492 56.802 56.287 0.040 0.000 0.964 55 K CB -0.331 32.195 32.500 0.043 0.000 0.787 55 K HN 0.536 nan 8.250 nan 0.000 0.488 56 L N -0.681 120.576 121.223 0.057 0.000 2.590 56 L HA 0.091 4.431 4.340 -0.000 0.000 0.181 56 L C 0.867 177.761 176.870 0.040 0.000 1.134 56 L CA -0.171 54.717 54.840 0.079 0.000 0.850 56 L CB -0.285 41.851 42.059 0.128 0.000 1.172 56 L HN -0.109 nan 8.230 nan 0.000 0.498 62 S N -0.382 115.035 115.700 -0.472 0.000 2.524 62 S HA 0.395 4.865 4.470 -0.000 0.000 0.215 62 S C -0.058 174.480 174.600 -0.103 0.000 0.986 62 S CA -0.278 57.787 58.200 -0.226 0.000 0.911 62 S CB 0.070 63.217 63.200 -0.088 0.000 0.805 62 S HN 0.495 nan 8.310 nan 0.000 0.501 63 F N -0.230 119.725 119.950 0.008 0.000 2.686 63 F HA 0.661 5.188 4.527 -0.000 0.000 0.311 63 F C -0.898 174.905 175.800 0.004 0.000 1.128 63 F CA -1.689 56.314 58.000 0.006 0.000 0.946 63 F CB 0.914 39.915 39.000 0.000 0.000 1.336 63 F HN -0.445 nan 8.300 nan 0.000 0.457 64 K N 1.768 122.334 120.400 0.277 0.000 2.185 64 K HA 0.440 4.760 4.320 -0.000 0.000 0.271 64 K C -1.180 175.572 176.600 0.254 0.000 1.013 64 K CA -0.744 55.650 56.287 0.177 0.000 0.943 64 K CB 1.084 33.651 32.500 0.112 0.000 0.998 64 K HN 0.499 nan 8.250 nan 0.000 0.468 65 L N 4.676 126.003 121.223 0.173 0.000 2.265 65 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 65 L C -1.361 175.558 176.870 0.081 0.000 1.033 65 L CA -0.780 54.156 54.840 0.160 0.000 0.814 65 L CB 0.936 43.080 42.059 0.142 0.000 1.203 65 L HN 0.519 nan 8.230 nan 0.000 0.423 66 L N 6.520 127.772 121.223 0.048 0.000 2.307 66 L HA 0.581 4.921 4.340 -0.000 0.000 0.284 66 L C -1.033 175.855 176.870 0.030 0.000 1.023 66 L CA -0.208 54.646 54.840 0.023 0.000 0.810 66 L CB 1.862 43.913 42.059 -0.015 0.000 1.231 66 L HN 0.303 nan 8.230 nan 0.000 0.423 67 V N 4.227 124.162 119.914 0.036 0.000 2.384 67 V HA 0.601 4.721 4.120 -0.000 0.000 0.287 67 V C -0.153 175.971 176.094 0.050 0.000 1.020 67 V CA -0.310 62.011 62.300 0.035 0.000 0.850 67 V CB 1.676 33.520 31.823 0.037 0.000 0.987 67 V HN 0.903 nan 8.190 nan 0.000 0.436 68 T N 4.721 119.301 114.554 0.043 0.000 2.841 68 T HA 0.415 4.765 4.350 -0.000 0.000 0.285 68 T C -1.218 173.519 174.700 0.062 0.000 0.991 68 T CA -0.307 61.833 62.100 0.066 0.000 0.966 68 T CB 1.013 69.909 68.868 0.047 0.000 0.962 68 T HN 0.533 nan 8.240 nan 0.000 0.438 69 Y N 3.615 123.923 120.300 0.013 0.000 2.587 69 Y HA 0.607 5.157 4.550 -0.000 0.000 0.328 69 Y C -0.019 175.871 175.900 -0.017 0.000 0.980 69 Y CA -1.286 56.802 58.100 -0.020 0.000 1.272 69 Y CB 0.411 38.890 38.460 0.032 0.000 1.094 69 Y HN 0.430 nan 8.280 nan 0.000 0.503 70 R N 3.690 124.003 120.500 -0.311 0.000 2.234 70 R HA 0.253 4.593 4.340 -0.000 0.000 0.324 70 R C -0.158 175.891 176.300 -0.419 0.000 1.054 70 R CA -0.084 55.839 56.100 -0.296 0.000 0.912 70 R CB 0.152 30.252 30.300 -0.334 0.000 1.030 70 R HN 0.746 nan 8.270 nan 0.000 0.455 71 T N 0.896 115.276 114.554 -0.291 0.000 2.899 71 T HA 0.134 4.484 4.350 -0.000 0.000 0.295 71 T C 1.122 175.670 174.700 -0.252 0.000 1.033 71 T CA -0.310 61.640 62.100 -0.250 0.000 1.084 71 T CB 1.011 69.718 68.868 -0.267 0.000 0.979 71 T HN 0.723 nan 8.240 nan 0.000 0.532 72 K N 1.502 121.786 120.400 -0.194 0.000 2.103 72 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 72 K C 2.056 178.538 176.600 -0.197 0.000 1.048 72 K CA 0.658 56.824 56.287 -0.202 0.000 0.930 72 K CB -0.440 31.990 32.500 -0.116 0.000 0.716 72 K HN 0.393 nan 8.250 nan 0.000 0.444 73 L N 1.675 122.811 121.223 -0.144 0.000 2.043 73 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 73 L C 1.235 178.037 176.870 -0.114 0.000 1.075 73 L CA 2.004 56.777 54.840 -0.112 0.000 0.752 73 L CB -0.721 41.286 42.059 -0.087 0.000 0.891 73 L HN 0.471 nan 8.230 nan 0.000 0.432 74 Q N -1.385 118.334 119.800 -0.136 0.000 2.225 74 Q HA 0.257 4.597 4.340 -0.000 0.000 0.259 74 Q C 0.870 176.769 176.000 -0.168 0.000 0.872 74 Q CA 0.447 56.207 55.803 -0.072 0.000 1.042 74 Q CB 0.341 29.072 28.738 -0.012 0.000 1.142 74 Q HN 0.666 nan 8.270 nan 0.000 0.463 75 G N -0.395 108.170 108.800 -0.392 0.000 2.176 75 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.232 75 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.232 75 G C 0.384 174.946 174.900 -0.563 0.000 0.986 75 G CA -0.277 44.428 45.100 -0.659 0.000 0.643 75 G HN 0.564 nan 8.290 nan 0.000 0.522 76 G N -1.342 107.160 108.800 -0.497 0.000 2.736 76 G HA2 0.556 4.516 3.960 -0.000 0.000 0.229 76 G HA3 0.556 4.516 3.960 -0.000 0.000 0.229 76 G C 0.348 174.882 174.900 -0.611 0.000 1.380 76 G CA -0.070 44.667 45.100 -0.603 0.000 1.040 76 G HN 0.174 nan 8.290 nan 0.000 0.568 77 Y N -0.064 120.056 120.300 -0.299 0.000 2.442 77 Y HA 0.309 4.859 4.550 -0.000 0.000 0.250 77 Y C 1.983 177.731 175.900 -0.253 0.000 1.113 77 Y CA -0.636 57.320 58.100 -0.239 0.000 1.273 77 Y CB 0.045 38.379 38.460 -0.209 0.000 1.138 77 Y HN 0.445 nan 8.280 nan 0.000 0.522 78 G N 1.072 109.688 108.800 -0.307 0.000 2.298 78 G HA2 0.109 4.069 3.960 -0.000 0.000 0.263 78 G HA3 0.109 4.069 3.960 -0.000 0.000 0.263 78 G C 0.461 175.395 174.900 0.057 0.000 1.229 78 G CA -0.183 44.745 45.100 -0.286 0.000 0.976 78 G HN 0.403 nan 8.290 nan 0.000 0.459 79 Q N 2.340 122.267 119.800 0.213 0.000 2.247 79 Q HA 0.146 4.486 4.340 -0.000 0.000 0.211 79 Q C 0.367 176.580 176.000 0.356 0.000 0.861 79 Q CA -0.409 55.528 55.803 0.222 0.000 0.949 79 Q CB 0.567 29.409 28.738 0.173 0.000 1.115 79 Q HN 0.706 nan 8.270 nan 0.000 0.507 80 F N 1.652 121.724 119.950 0.204 0.000 2.657 80 F HA -0.108 4.419 4.527 -0.000 0.000 0.347 80 F C 1.268 177.119 175.800 0.085 0.000 1.180 80 F CA 0.111 58.188 58.000 0.129 0.000 1.383 80 F CB 0.530 39.575 39.000 0.075 0.000 1.077 80 F HN -0.104 nan 8.300 nan 0.000 0.622 81 T N 2.172 116.831 114.554 0.175 0.000 2.918 81 T HA -0.066 4.284 4.350 -0.000 0.000 0.302 81 T C 1.095 175.894 174.700 0.165 0.000 1.045 81 T CA -0.314 61.849 62.100 0.106 0.000 1.114 81 T CB 0.811 69.693 68.868 0.024 0.000 0.965 81 T HN 0.589 nan 8.240 nan 0.000 0.540 82 N N 1.968 120.750 118.700 0.137 0.000 2.137 82 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 82 N C 1.569 177.199 175.510 0.200 0.000 1.017 82 N CA 1.654 54.820 53.050 0.193 0.000 0.859 82 N CB -0.036 38.527 38.487 0.127 0.000 1.002 82 N HN 0.574 nan 8.380 nan 0.000 0.428 83 D N -0.885 119.579 120.400 0.106 0.000 2.117 83 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 83 D C 1.522 177.844 176.300 0.037 0.000 0.982 83 D CA 0.884 54.918 54.000 0.056 0.000 0.828 83 D CB 0.003 40.815 40.800 0.021 0.000 0.967 83 D HN 0.278 nan 8.370 nan 0.000 0.464 84 S N -0.448 115.275 115.700 0.039 0.000 2.428 84 S HA -0.143 4.327 4.470 -0.000 0.000 0.230 84 S C 1.692 176.363 174.600 0.119 0.000 1.014 84 S CA 0.287 58.485 58.200 -0.004 0.000 0.957 84 S CB -0.246 62.848 63.200 -0.177 0.000 0.784 84 S HN 0.389 nan 8.310 nan 0.000 0.499 85 Y N 2.683 123.022 120.300 0.066 0.000 2.114 85 Y HA -0.047 4.503 4.550 -0.000 0.000 0.284 85 Y C 1.739 177.612 175.900 -0.046 0.000 1.143 85 Y CA 1.269 59.363 58.100 -0.009 0.000 1.135 85 Y CB -0.640 37.835 38.460 0.025 0.000 0.980 85 Y HN 0.129 nan 8.280 nan 0.000 0.499 86 L N 0.327 121.394 121.223 -0.259 0.000 2.191 86 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 86 L C 2.027 178.745 176.870 -0.252 0.000 1.103 86 L CA 1.627 56.250 54.840 -0.361 0.000 0.769 86 L CB -0.693 41.283 42.059 -0.139 0.000 0.908 86 L HN 0.374 nan 8.230 nan 0.000 0.438 87 N N -0.072 118.539 118.700 -0.149 0.000 2.171 87 N HA -0.181 4.559 4.740 -0.000 0.000 0.184 87 N C 1.809 177.248 175.510 -0.119 0.000 1.021 87 N CA 0.603 53.585 53.050 -0.114 0.000 0.854 87 N CB -0.001 38.443 38.487 -0.072 0.000 0.994 87 N HN 0.123 nan 8.380 nan 0.000 0.426 88 L N 1.601 122.753 121.223 -0.117 0.000 2.017 88 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 88 L C 1.823 178.599 176.870 -0.157 0.000 1.073 88 L CA 1.413 56.193 54.840 -0.101 0.000 0.745 88 L CB -0.447 41.552 42.059 -0.100 0.000 0.894 88 L HN 0.206 nan 8.230 nan 0.000 0.432 89 I N -1.282 119.122 120.570 -0.278 0.000 2.226 89 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 89 I C 2.627 178.656 176.117 -0.147 0.000 1.100 89 I CA 1.590 62.739 61.300 -0.250 0.000 1.374 89 I CB -0.445 37.306 38.000 -0.415 0.000 1.057 89 I HN 0.355 nan 8.210 nan 0.000 0.413 90 S N 0.463 116.077 115.700 -0.143 0.000 2.383 90 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 90 S C 1.599 176.188 174.600 -0.019 0.000 1.026 90 S CA 1.558 59.723 58.200 -0.058 0.000 0.981 90 S CB -0.219 62.883 63.200 -0.163 0.000 0.818 90 S HN 0.373 nan 8.310 nan 0.000 0.472 91 D N 1.269 121.630 120.400 -0.066 0.000 2.219 91 D HA -0.008 4.632 4.640 -0.000 0.000 0.205 91 D C 1.711 177.963 176.300 -0.081 0.000 0.970 91 D CA 0.608 54.571 54.000 -0.061 0.000 0.851 91 D CB -0.316 40.456 40.800 -0.047 0.000 0.943 91 D HN 0.403 nan 8.370 nan 0.000 0.488 92 L N 0.503 121.681 121.223 -0.074 0.000 2.456 92 L HA -0.062 4.278 4.340 -0.000 0.000 0.224 92 L C 2.319 179.118 176.870 -0.118 0.000 1.148 92 L CA 0.375 55.174 54.840 -0.068 0.000 0.825 92 L CB -0.281 41.753 42.059 -0.042 0.000 0.937 92 L HN -0.032 nan 8.230 nan 0.000 0.450 93 A N 0.157 122.858 122.820 -0.197 0.000 2.015 93 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 93 A C 1.946 179.186 177.584 -0.573 0.000 1.163 93 A CA 1.368 53.174 52.037 -0.385 0.000 0.646 93 A CB -0.384 18.250 19.000 -0.611 0.000 0.806 93 A HN 0.462 nan 8.150 nan 0.000 0.448 94 N N -0.107 118.309 118.700 -0.474 0.000 2.494 94 N HA 0.045 4.785 4.740 -0.000 0.000 0.182 94 N C 0.082 175.530 175.510 -0.103 0.000 1.076 94 N CA 0.436 53.294 53.050 -0.319 0.000 0.908 94 N CB 0.062 38.432 38.487 -0.195 0.000 0.967 94 N HN 0.470 nan 8.380 nan 0.000 0.449 95 I N 2.138 122.660 120.570 -0.081 0.000 2.311 95 I HA -0.012 4.158 4.170 -0.000 0.000 0.297 95 I C 1.423 177.542 176.117 0.005 0.000 1.131 95 I CA -0.247 61.042 61.300 -0.020 0.000 1.289 95 I CB 0.411 38.406 38.000 -0.008 0.000 1.446 95 I HN -0.092 nan 8.210 nan 0.000 0.524 96 N N 5.168 123.883 118.700 0.025 0.000 2.132 96 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 96 N C 1.971 177.500 175.510 0.032 0.000 1.015 96 N CA 1.990 55.064 53.050 0.041 0.000 0.864 96 N CB 0.044 38.556 38.487 0.041 0.000 1.006 96 N HN 0.709 nan 8.380 nan 0.000 0.430 97 G N -0.465 108.351 108.800 0.027 0.000 2.559 97 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.216 97 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.216 97 G C 0.400 175.320 174.900 0.034 0.000 1.126 97 G CA -0.038 45.077 45.100 0.026 0.000 0.778 97 G HN 0.194 nan 8.290 nan 0.000 0.543 98 I N 1.812 122.402 120.570 0.033 0.000 2.471 98 I HA 0.153 4.323 4.170 -0.000 0.000 0.286 98 I C 0.262 176.405 176.117 0.043 0.000 1.079 98 I CA -0.564 60.759 61.300 0.038 0.000 1.398 98 I CB 1.214 39.229 38.000 0.025 0.000 1.403 98 I HN 0.016 nan 8.210 nan 0.000 0.530 99 D N 5.329 125.760 120.400 0.051 0.000 2.338 99 D HA 0.141 4.781 4.640 -0.000 0.000 0.224 99 D C 0.388 176.726 176.300 0.063 0.000 0.967 99 D CA 1.124 55.158 54.000 0.057 0.000 0.896 99 D CB 0.553 41.391 40.800 0.063 0.000 1.028 99 D HN 0.415 nan 8.370 nan 0.000 0.493 100 M N 0.773 120.406 119.600 0.055 0.000 2.457 100 M HA 0.405 4.885 4.480 -0.000 0.000 0.300 100 M C -1.075 175.249 176.300 0.041 0.000 1.141 100 M CA -0.558 54.773 55.300 0.052 0.000 0.901 100 M CB 3.487 36.100 32.600 0.022 0.000 1.687 100 M HN -0.305 nan 8.290 nan 0.000 0.449 101 I N 1.173 121.771 120.570 0.046 0.000 2.545 101 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 101 I C -0.980 175.170 176.117 0.055 0.000 1.040 101 I CA -0.369 60.955 61.300 0.040 0.000 1.068 101 I CB 2.018 40.029 38.000 0.020 0.000 1.251 101 I HN 0.706 nan 8.210 nan 0.000 0.424 102 D N 5.937 126.380 120.400 0.071 0.000 2.198 102 D HA 0.402 5.042 4.640 -0.000 0.000 0.245 102 D C -1.195 175.179 176.300 0.122 0.000 1.079 102 D CA -0.279 53.785 54.000 0.107 0.000 0.854 102 D CB 2.041 42.918 40.800 0.129 0.000 1.148 102 D HN 0.325 nan 8.370 nan 0.000 0.456 103 I N 2.286 122.935 120.570 0.131 0.000 2.466 103 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 103 I C -0.641 175.636 176.117 0.267 0.000 1.026 103 I CA -0.599 60.780 61.300 0.131 0.000 1.078 103 I CB 1.756 39.720 38.000 -0.060 0.000 1.249 103 I HN 0.255 nan 8.210 nan 0.000 0.429 104 E N 5.893 126.340 120.200 0.412 0.000 2.313 104 E HA 0.175 4.525 4.350 -0.000 0.000 0.276 104 E C -1.689 175.191 176.600 0.467 0.000 1.031 104 E CA -0.130 56.512 56.400 0.402 0.000 0.857 104 E CB 1.029 30.907 29.700 0.296 0.000 1.040 104 E HN 0.619 nan 8.360 nan 0.000 0.408 105 W N 3.068 124.508 121.300 0.232 0.000 2.627 105 W HA 0.233 4.893 4.660 -0.000 0.000 0.339 105 W C -1.028 175.605 176.519 0.189 0.000 1.058 105 W CA -0.223 57.206 57.345 0.140 0.000 1.223 105 W CB 1.070 30.578 29.460 0.080 0.000 1.389 105 W HN 0.453 nan 8.180 nan 0.000 0.541 106 Q N 3.614 122.781 119.800 -1.055 0.000 2.594 106 Q HA 0.529 4.869 4.340 -0.000 0.000 0.278 106 Q C -0.075 175.061 176.000 -1.440 0.000 0.961 106 Q CA -0.356 54.884 55.803 -0.938 0.000 0.844 106 Q CB 1.104 29.691 28.738 -0.251 0.000 1.475 106 Q HN 0.581 nan 8.270 nan 0.000 0.389 107 A N 1.745 123.983 122.820 -0.969 0.000 1.915 107 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 107 A C 1.300 178.659 177.584 -0.375 0.000 1.198 107 A CA 2.601 54.300 52.037 -0.562 0.000 0.647 107 A CB -1.109 17.770 19.000 -0.203 0.000 0.825 107 A HN 0.925 nan 8.150 nan 0.000 0.456 108 D N -0.072 120.148 120.400 -0.299 0.000 2.324 108 D HA 0.064 4.704 4.640 -0.000 0.000 0.235 108 D C 0.745 176.922 176.300 -0.205 0.000 1.095 108 D CA -0.075 53.812 54.000 -0.189 0.000 0.871 108 D CB -0.549 40.180 40.800 -0.118 0.000 0.906 108 D HN 0.505 nan 8.370 nan 0.000 0.522 109 I N -1.222 119.144 120.570 -0.340 0.000 2.882 109 I HA 0.272 4.442 4.170 -0.000 0.000 0.286 109 I C -0.081 175.934 176.117 -0.170 0.000 1.139 109 I CA -0.697 60.410 61.300 -0.323 0.000 1.379 109 I CB 0.276 37.867 38.000 -0.681 0.000 1.410 109 I HN -0.202 nan 8.210 nan 0.000 0.594 110 D N 4.538 124.885 120.400 -0.088 0.000 2.422 110 D HA 0.230 4.870 4.640 -0.000 0.000 0.227 110 D C 1.264 177.603 176.300 0.065 0.000 1.190 110 D CA -0.242 53.765 54.000 0.011 0.000 0.905 110 D CB 0.205 41.032 40.800 0.045 0.000 1.034 110 D HN 0.556 nan 8.370 nan 0.000 0.507 111 I N 2.576 123.214 120.570 0.113 0.000 2.163 111 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 111 I C 2.046 178.363 176.117 0.332 0.000 1.085 111 I CA 1.095 62.565 61.300 0.284 0.000 1.347 111 I CB -0.086 38.061 38.000 0.246 0.000 1.044 111 I HN 0.454 nan 8.210 nan 0.000 0.408 112 E N 0.585 120.906 120.200 0.201 0.000 2.204 112 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 112 E C 2.137 178.840 176.600 0.173 0.000 0.990 112 E CA 0.941 57.446 56.400 0.176 0.000 0.821 112 E CB -0.039 29.727 29.700 0.110 0.000 0.750 112 E HN 0.394 nan 8.360 nan 0.000 0.477 113 K N 0.094 120.590 120.400 0.159 0.000 2.062 113 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 113 K C 1.977 178.671 176.600 0.156 0.000 1.051 113 K CA 1.158 57.522 56.287 0.129 0.000 0.941 113 K CB -0.013 32.554 32.500 0.112 0.000 0.719 113 K HN 0.077 nan 8.250 nan 0.000 0.440 114 H N 0.348 119.441 119.070 0.039 0.000 2.321 114 H HA -0.127 4.429 4.556 -0.000 0.000 0.300 114 H C 2.073 177.394 175.328 -0.012 0.000 1.087 114 H CA 1.978 57.981 56.048 -0.075 0.000 1.319 114 H CB -0.088 29.502 29.762 -0.287 0.000 1.379 114 H HN 0.238 nan 8.280 nan 0.000 0.501 115 Q N 0.770 120.770 119.800 0.333 0.000 2.096 115 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 115 Q C 2.418 178.530 176.000 0.188 0.000 0.982 115 Q CA 1.823 57.845 55.803 0.364 0.000 0.850 115 Q CB -0.151 28.819 28.738 0.387 0.000 0.901 115 Q HN 0.389 nan 8.270 nan 0.000 0.422 116 R N -0.475 120.109 120.500 0.141 0.000 2.081 116 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 116 R C 2.144 178.492 176.300 0.081 0.000 1.131 116 R CA 1.723 57.880 56.100 0.096 0.000 0.960 116 R CB -0.322 30.015 30.300 0.062 0.000 0.856 116 R HN 0.411 nan 8.270 nan 0.000 0.436 117 I N 0.199 120.784 120.570 0.026 0.000 2.252 117 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 117 I C 1.927 178.079 176.117 0.059 0.000 1.102 117 I CA 0.798 62.097 61.300 -0.000 0.000 1.385 117 I CB -0.195 37.723 38.000 -0.137 0.000 1.064 117 I HN 0.151 nan 8.210 nan 0.000 0.414 118 I N 0.672 121.252 120.570 0.017 0.000 2.226 118 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 118 I C 2.580 178.758 176.117 0.102 0.000 1.100 118 I CA 1.795 63.122 61.300 0.045 0.000 1.374 118 I CB -0.883 37.152 38.000 0.058 0.000 1.057 118 I HN 0.145 nan 8.210 nan 0.000 0.413 119 T N -1.248 113.382 114.554 0.128 0.000 2.746 119 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 119 T C 1.917 176.702 174.700 0.143 0.000 1.039 119 T CA 1.821 63.995 62.100 0.124 0.000 1.142 119 T CB -0.419 68.522 68.868 0.121 0.000 0.866 119 T HN 0.458 nan 8.240 nan 0.000 0.444 120 H N 1.288 120.404 119.070 0.076 0.000 2.290 120 H HA 0.003 4.559 4.556 -0.000 0.000 0.298 120 H C 2.019 177.455 175.328 0.180 0.000 1.087 120 H CA 1.544 57.663 56.048 0.119 0.000 1.291 120 H CB -0.598 29.213 29.762 0.082 0.000 1.369 120 H HN 0.256 nan 8.280 nan 0.000 0.492 121 L N -0.019 121.248 121.223 0.073 0.000 2.012 121 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 121 L C 2.604 179.504 176.870 0.050 0.000 1.073 121 L CA 1.799 56.650 54.840 0.018 0.000 0.748 121 L CB -0.580 41.504 42.059 0.041 0.000 0.891 121 L HN 0.459 nan 8.230 nan 0.000 0.431 122 Q N -0.475 119.359 119.800 0.057 0.000 2.291 122 Q HA -0.204 4.136 4.340 -0.000 0.000 0.205 122 Q C 2.109 178.121 176.000 0.020 0.000 0.970 122 Q CA 0.942 56.775 55.803 0.049 0.000 0.876 122 Q CB -0.070 28.701 28.738 0.055 0.000 0.935 122 Q HN 0.575 nan 8.270 nan 0.000 0.455 123 Q N -0.717 119.082 119.800 -0.001 0.000 2.369 123 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 123 Q C 0.452 176.334 176.000 -0.196 0.000 0.963 123 Q CA 0.763 56.515 55.803 -0.085 0.000 0.894 123 Q CB 0.297 28.977 28.738 -0.096 0.000 0.965 123 Q HN 0.443 nan 8.270 nan 0.000 0.475 124 Y N 0.251 120.474 120.300 -0.128 0.000 2.493 124 Y HA 0.109 4.659 4.550 0.000 0.000 0.275 124 Y C -0.210 175.653 175.900 -0.061 0.000 1.183 124 Y CA -0.147 57.885 58.100 -0.114 0.000 1.258 124 Y CB 0.052 38.410 38.460 -0.170 0.000 1.108 124 Y HN 0.139 nan 8.280 nan 0.000 0.521 125 N N 0.033 118.760 118.700 0.045 0.000 2.754 125 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 125 N C -1.254 174.292 175.510 0.060 0.000 1.093 125 N CA 0.289 53.362 53.050 0.039 0.000 0.699 125 N CB -0.511 37.989 38.487 0.021 0.000 1.016 125 N HN -0.017 nan 8.380 nan 0.000 0.552 126 K N 1.327 121.769 120.400 0.070 0.000 2.185 126 K HA 0.304 4.624 4.320 -0.000 0.000 0.269 126 K C 0.207 176.853 176.600 0.077 0.000 0.987 126 K CA -0.269 56.059 56.287 0.068 0.000 0.865 126 K CB 1.037 33.569 32.500 0.054 0.000 1.090 126 K HN 0.215 nan 8.250 nan 0.000 0.450 127 E N 1.421 121.679 120.200 0.097 0.000 2.316 127 E HA 0.171 4.521 4.350 -0.000 0.000 0.275 127 E C -0.441 176.245 176.600 0.144 0.000 1.029 127 E CA -0.454 56.030 56.400 0.140 0.000 0.871 127 E CB 1.141 30.963 29.700 0.204 0.000 1.022 127 E HN 0.121 nan 8.360 nan 0.000 0.418 128 V N 5.036 125.044 119.914 0.157 0.000 2.427 128 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 128 V C 0.051 176.266 176.094 0.201 0.000 1.034 128 V CA -0.637 61.747 62.300 0.140 0.000 0.893 128 V CB 1.230 33.116 31.823 0.105 0.000 0.982 128 V HN 0.579 nan 8.190 nan 0.000 0.452 129 I N 5.969 126.632 120.570 0.154 0.000 2.359 129 I HA 0.425 4.595 4.170 -0.000 0.000 0.284 129 I C -0.175 176.030 176.117 0.147 0.000 1.018 129 I CA -0.128 61.269 61.300 0.161 0.000 1.173 129 I CB 1.455 39.496 38.000 0.069 0.000 1.326 129 I HN 0.460 nan 8.210 nan 0.000 0.462 130 I N 5.891 126.556 120.570 0.160 0.000 2.342 130 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 130 I C 0.561 176.775 176.117 0.162 0.000 1.010 130 I CA -0.043 61.356 61.300 0.164 0.000 1.308 130 I CB 1.377 39.470 38.000 0.156 0.000 1.400 130 I HN 0.592 nan 8.210 nan 0.000 0.488 131 S N 5.159 120.979 115.700 0.200 0.000 2.568 131 S HA 0.552 5.022 4.470 -0.000 0.000 0.293 131 S C -0.977 173.737 174.600 0.190 0.000 1.089 131 S CA -0.762 57.513 58.200 0.125 0.000 0.945 131 S CB 2.389 65.662 63.200 0.121 0.000 1.077 131 S HN 0.709 nan 8.310 nan 0.000 0.485 132 H N 0.731 119.701 119.070 -0.168 0.000 2.865 132 H HA 0.429 4.985 4.556 0.000 0.000 0.362 132 H C -1.702 173.368 175.328 -0.429 0.000 1.114 132 H CA -0.418 55.590 56.048 -0.066 0.000 1.208 132 H CB 1.527 31.358 29.762 0.115 0.000 1.727 132 H HN 0.904 nan 8.280 nan 0.000 0.534 133 H N 2.705 121.455 119.070 -0.534 0.000 2.609 133 H HA 0.220 4.776 4.556 0.000 0.000 0.344 133 H C -0.353 174.681 175.328 -0.490 0.000 1.040 133 H CA -0.794 54.985 56.048 -0.449 0.000 1.216 133 H CB 1.312 30.949 29.762 -0.209 0.000 1.529 133 H HN 0.429 nan 8.280 nan 0.000 0.519 134 N N 3.345 121.841 118.700 -0.341 0.000 2.524 134 N HA 0.097 4.837 4.740 -0.000 0.000 0.261 134 N C -0.698 174.700 175.510 -0.187 0.000 0.998 134 N CA -0.352 52.602 53.050 -0.161 0.000 0.915 134 N CB 0.399 38.834 38.487 -0.087 0.000 1.187 134 N HN 0.464 nan 8.380 nan 0.000 0.507 135 F N 1.437 121.363 119.950 -0.040 0.000 2.797 135 F HA 0.225 4.752 4.527 -0.000 0.000 0.302 135 F C 1.686 177.495 175.800 0.015 0.000 1.130 135 F CA 0.089 58.077 58.000 -0.020 0.000 1.387 135 F CB 0.618 39.593 39.000 -0.041 0.000 1.107 135 F HN 0.442 nan 8.300 nan 0.000 0.577 136 E N -0.190 120.105 120.200 0.157 0.000 2.127 136 E HA 0.075 4.425 4.350 -0.000 0.000 0.191 136 E C 0.873 177.568 176.600 0.159 0.000 0.964 136 E CA 0.760 57.252 56.400 0.154 0.000 0.832 136 E CB 0.263 30.029 29.700 0.110 0.000 0.790 136 E HN 0.259 nan 8.360 nan 0.000 0.465 137 S N -2.247 113.455 115.700 0.003 0.000 2.724 137 S HA 0.507 4.977 4.470 -0.000 0.000 0.278 137 S C -0.889 173.609 174.600 -0.170 0.000 1.190 137 S CA -0.976 57.100 58.200 -0.206 0.000 0.860 137 S CB 1.584 64.591 63.200 -0.322 0.000 1.206 137 S HN -0.158 nan 8.310 nan 0.000 0.507 138 T N 2.850 117.267 114.554 -0.228 0.000 2.864 138 T HA 0.619 4.969 4.350 -0.000 0.000 0.310 138 T C -2.778 171.850 174.700 -0.120 0.000 1.040 138 T CA -0.812 61.201 62.100 -0.144 0.000 0.977 138 T CB 1.140 69.931 68.868 -0.128 0.000 0.976 138 T HN 0.411 nan 8.240 nan 0.000 0.459 139 P HA 0.224 nan 4.420 nan 0.000 0.271 139 P C -2.443 174.830 177.300 -0.044 0.000 1.238 139 P CA -1.099 61.973 63.100 -0.046 0.000 0.794 139 P CB -0.198 31.495 31.700 -0.011 0.000 0.959 140 P HA 0.023 nan 4.420 nan 0.000 0.270 140 P C 1.158 178.452 177.300 -0.010 0.000 1.227 140 P CA -0.074 63.013 63.100 -0.022 0.000 0.788 140 P CB 0.338 32.029 31.700 -0.015 0.000 0.926 141 L N 1.073 122.293 121.223 -0.006 0.000 1.990 141 L HA -0.275 4.065 4.340 -0.000 0.000 0.213 141 L C 1.428 178.318 176.870 0.035 0.000 1.072 141 L CA 2.097 56.944 54.840 0.012 0.000 0.755 141 L CB -0.543 41.523 42.059 0.012 0.000 0.889 141 L HN 0.384 nan 8.230 nan 0.000 0.432 142 D N -0.343 120.071 120.400 0.023 0.000 2.158 142 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 142 D C 2.157 178.497 176.300 0.066 0.000 0.995 142 D CA 1.141 55.159 54.000 0.029 0.000 0.846 142 D CB -0.060 40.732 40.800 -0.012 0.000 0.941 142 D HN 0.428 nan 8.370 nan 0.000 0.456 143 E N 0.187 120.420 120.200 0.055 0.000 2.107 143 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 143 E C 2.552 179.202 176.600 0.083 0.000 0.982 143 E CA 0.173 56.632 56.400 0.099 0.000 0.809 143 E CB -0.178 29.559 29.700 0.061 0.000 0.756 143 E HN 0.370 nan 8.360 nan 0.000 0.459 144 L N 0.847 122.080 121.223 0.016 0.000 2.017 144 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 144 L C 2.885 179.740 176.870 -0.024 0.000 1.073 144 L CA 1.404 56.193 54.840 -0.085 0.000 0.745 144 L CB -0.507 41.506 42.059 -0.077 0.000 0.894 144 L HN 0.168 nan 8.230 nan 0.000 0.432 145 Q N -0.319 119.572 119.800 0.151 0.000 2.124 145 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 145 Q C 2.221 178.424 176.000 0.338 0.000 0.977 145 Q CA 1.675 57.660 55.803 0.304 0.000 0.850 145 Q CB -0.114 28.770 28.738 0.242 0.000 0.901 145 Q HN 0.396 nan 8.270 nan 0.000 0.429 146 F N 0.665 120.666 119.950 0.085 0.000 2.259 146 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 146 F C 1.741 177.586 175.800 0.075 0.000 1.088 146 F CA 0.632 58.692 58.000 0.101 0.000 1.358 146 F CB -0.089 38.934 39.000 0.039 0.000 1.040 146 F HN 0.104 nan 8.300 nan 0.000 0.505 147 I N -0.481 120.016 120.570 -0.121 0.000 2.179 147 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 147 I C 2.537 178.364 176.117 -0.483 0.000 1.088 147 I CA 1.508 62.527 61.300 -0.469 0.000 1.357 147 I CB -1.630 36.091 38.000 -0.465 0.000 1.051 147 I HN 0.115 nan 8.210 nan 0.000 0.409 148 F N 0.143 119.963 119.950 -0.216 0.000 2.126 148 F HA -0.315 4.212 4.527 -0.000 0.000 0.299 148 F C 2.572 178.359 175.800 -0.023 0.000 1.096 148 F CA 1.112 59.004 58.000 -0.179 0.000 1.255 148 F CB -0.450 38.518 39.000 -0.053 0.000 0.997 148 F HN -0.007 nan 8.300 nan 0.000 0.479 149 F N 1.456 121.480 119.950 0.123 0.000 2.102 149 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 149 F C 2.192 177.904 175.800 -0.147 0.000 1.105 149 F CA 1.792 59.819 58.000 0.046 0.000 1.239 149 F CB -0.478 38.563 39.000 0.069 0.000 0.991 149 F HN -0.242 nan 8.300 nan 0.000 0.474 150 K N -0.325 119.808 120.400 -0.445 0.000 2.148 150 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 150 K C 2.143 178.437 176.600 -0.511 0.000 1.050 150 K CA 1.723 57.676 56.287 -0.557 0.000 0.942 150 K CB -0.226 31.984 32.500 -0.484 0.000 0.724 150 K HN 0.375 nan 8.250 nan 0.000 0.446 151 M N 0.851 120.108 119.600 -0.573 0.000 2.132 151 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 151 M C 2.203 178.500 176.300 -0.005 0.000 1.065 151 M CA 1.591 56.694 55.300 -0.330 0.000 1.122 151 M CB -0.297 32.053 32.600 -0.415 0.000 1.365 151 M HN 0.095 nan 8.290 nan 0.000 0.411 152 Q N 0.067 119.831 119.800 -0.059 0.000 2.437 152 Q HA -0.057 4.283 4.340 -0.000 0.000 0.210 152 Q C 1.487 177.412 176.000 -0.124 0.000 0.972 152 Q CA 1.076 56.892 55.803 0.022 0.000 0.903 152 Q CB -0.448 28.404 28.738 0.190 0.000 0.967 152 Q HN 0.147 nan 8.270 nan 0.000 0.486 153 K N 0.268 120.455 120.400 -0.355 0.000 2.280 153 K HA -0.063 4.257 4.320 -0.000 0.000 0.202 153 K C 0.897 177.269 176.600 -0.380 0.000 1.047 153 K CA 0.854 56.853 56.287 -0.481 0.000 0.942 153 K CB -0.220 31.862 32.500 -0.697 0.000 0.739 153 K HN 0.415 nan 8.250 nan 0.000 0.457 154 F N 0.766 120.688 119.950 -0.048 0.000 2.811 154 F HA 0.052 4.579 4.527 0.000 0.000 0.301 154 F C 0.157 175.970 175.800 0.021 0.000 1.151 154 F CA -0.064 57.949 58.000 0.022 0.000 1.412 154 F CB -0.650 38.400 39.000 0.083 0.000 1.113 154 F HN 0.114 nan 8.300 nan 0.000 0.579 155 N N -0.109 118.664 118.700 0.120 0.000 2.727 155 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 155 N C -2.616 172.962 175.510 0.114 0.000 1.040 155 N CA -0.252 52.848 53.050 0.083 0.000 0.712 155 N CB -1.049 37.468 38.487 0.050 0.000 0.912 155 N HN 0.213 nan 8.380 nan 0.000 0.545 156 P HA 0.131 nan 4.420 nan 0.000 0.289 156 P C 0.229 177.590 177.300 0.103 0.000 1.299 156 P CA 0.014 63.198 63.100 0.141 0.000 0.766 156 P CB 0.808 32.609 31.700 0.168 0.000 1.226 157 E N -1.563 118.713 120.200 0.126 0.000 2.190 157 E HA 0.080 4.430 4.350 -0.000 0.000 0.191 157 E C -0.279 176.262 176.600 -0.098 0.000 0.978 157 E CA 1.179 57.596 56.400 0.028 0.000 0.839 157 E CB -0.226 29.546 29.700 0.121 0.000 0.787 157 E HN 0.438 nan 8.360 nan 0.000 0.473 158 Y N -1.263 119.076 120.300 0.066 0.000 2.524 158 Y HA 0.432 4.982 4.550 0.000 0.000 0.347 158 Y C -0.771 175.154 175.900 0.041 0.000 1.005 158 Y CA -1.578 56.555 58.100 0.054 0.000 1.025 158 Y CB 1.948 40.446 38.460 0.063 0.000 1.275 158 Y HN -0.304 nan 8.280 nan 0.000 0.460 159 V N 0.220 120.220 119.914 0.142 0.000 2.448 159 V HA 0.659 4.779 4.120 -0.000 0.000 0.295 159 V C -0.907 175.240 176.094 0.088 0.000 1.025 159 V CA -1.102 61.232 62.300 0.058 0.000 0.859 159 V CB 1.584 33.345 31.823 -0.103 0.000 0.988 159 V HN 0.787 nan 8.190 nan 0.000 0.431 160 K N 4.149 124.612 120.400 0.104 0.000 2.413 160 K HA 0.721 5.041 4.320 -0.000 0.000 0.257 160 K C -2.008 174.577 176.600 -0.026 0.000 0.946 160 K CA -0.822 55.509 56.287 0.073 0.000 0.823 160 K CB 2.081 34.611 32.500 0.050 0.000 1.109 160 K HN 0.766 nan 8.250 nan 0.000 0.427 161 L N 3.754 124.961 121.223 -0.027 0.000 2.372 161 L HA 0.621 4.961 4.340 -0.000 0.000 0.274 161 L C -1.502 175.234 176.870 -0.223 0.000 0.988 161 L CA -0.188 54.529 54.840 -0.204 0.000 0.833 161 L CB 1.591 43.365 42.059 -0.474 0.000 1.236 161 L HN 0.713 nan 8.230 nan 0.000 0.410 162 A N 5.361 127.974 122.820 -0.344 0.000 2.318 162 A HA 0.832 5.152 4.320 -0.000 0.000 0.317 162 A C -0.953 176.440 177.584 -0.318 0.000 1.159 162 A CA -0.233 51.617 52.037 -0.313 0.000 0.799 162 A CB 1.288 20.087 19.000 -0.335 0.000 1.194 162 A HN 1.070 nan 8.150 nan 0.000 0.479 163 V N -0.042 119.724 119.914 -0.247 0.000 3.040 163 V HA 0.866 4.986 4.120 -0.000 0.000 0.312 163 V C -0.517 175.467 176.094 -0.183 0.000 1.115 163 V CA -1.052 61.120 62.300 -0.213 0.000 0.998 163 V CB 1.863 33.595 31.823 -0.151 0.000 1.042 163 V HN 0.927 nan 8.190 nan 0.000 0.433 164 M N 5.059 124.578 119.600 -0.135 0.000 2.129 164 M HA 0.658 5.138 4.480 -0.000 0.000 0.348 164 M C -2.767 173.540 176.300 0.012 0.000 1.116 164 M CA -2.406 52.867 55.300 -0.045 0.000 1.022 164 M CB 1.651 34.269 32.600 0.030 0.000 1.599 164 M HN 0.636 nan 8.290 nan 0.000 0.449 165 P HA 0.217 nan 4.420 nan 0.000 0.282 165 P C -0.771 176.680 177.300 0.251 0.000 1.249 165 P CA 0.044 63.185 63.100 0.069 0.000 0.806 165 P CB 0.783 32.496 31.700 0.022 0.000 0.984 166 H N 0.819 119.880 119.070 -0.016 0.000 2.986 166 H HA 0.150 4.706 4.556 0.000 0.000 0.267 166 H C 0.266 175.589 175.328 -0.009 0.000 1.072 166 H CA -0.313 55.730 56.048 -0.009 0.000 1.202 166 H CB 0.749 30.508 29.762 -0.005 0.000 1.535 166 H HN 0.569 nan 8.280 nan 0.000 0.522 167 N N -1.095 117.670 118.700 0.108 0.000 3.116 167 N HA 0.066 4.806 4.740 -0.000 0.000 0.244 167 N C -0.198 175.325 175.510 0.022 0.000 1.485 167 N CA -0.812 52.269 53.050 0.052 0.000 0.884 167 N CB 1.222 39.736 38.487 0.046 0.000 1.415 167 N HN -0.275 nan 8.380 nan 0.000 0.524 168 K N -0.536 119.870 120.400 0.009 0.000 2.097 168 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 168 K C 0.710 177.299 176.600 -0.018 0.000 1.049 168 K CA 1.439 57.723 56.287 -0.005 0.000 0.933 168 K CB -0.337 32.160 32.500 -0.004 0.000 0.717 168 K HN 0.399 nan 8.250 nan 0.000 0.442 169 N N 1.359 120.050 118.700 -0.015 0.000 2.223 169 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 169 N C 1.180 176.669 175.510 -0.035 0.000 1.016 169 N CA 1.210 54.245 53.050 -0.025 0.000 0.863 169 N CB -0.291 38.185 38.487 -0.018 0.000 0.983 169 N HN 0.172 nan 8.380 nan 0.000 0.429 170 D N -0.024 120.357 120.400 -0.031 0.000 2.144 170 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 170 D C 1.990 178.258 176.300 -0.052 0.000 0.984 170 D CA 0.485 54.458 54.000 -0.046 0.000 0.834 170 D CB -0.082 40.690 40.800 -0.046 0.000 0.955 170 D HN 0.036 nan 8.370 nan 0.000 0.465 171 V N 0.921 120.807 119.914 -0.047 0.000 2.307 171 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 171 V C 2.665 178.701 176.094 -0.097 0.000 1.045 171 V CA 0.988 63.251 62.300 -0.062 0.000 1.024 171 V CB -0.429 31.364 31.823 -0.050 0.000 0.651 171 V HN 0.183 nan 8.190 nan 0.000 0.449 172 L N 0.148 121.314 121.223 -0.096 0.000 2.046 172 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 172 L C 2.309 179.111 176.870 -0.114 0.000 1.077 172 L CA 2.050 56.812 54.840 -0.129 0.000 0.747 172 L CB -0.787 41.215 42.059 -0.093 0.000 0.896 172 L HN 0.463 nan 8.230 nan 0.000 0.432 173 N N -0.300 118.357 118.700 -0.072 0.000 2.120 173 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 173 N C 1.881 177.368 175.510 -0.037 0.000 1.024 173 N CA 0.691 53.713 53.050 -0.047 0.000 0.852 173 N CB -0.052 38.412 38.487 -0.038 0.000 1.003 173 N HN 0.232 nan 8.380 nan 0.000 0.424 174 L N 1.721 122.914 121.223 -0.051 0.000 2.017 174 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 174 L C 1.859 178.719 176.870 -0.017 0.000 1.073 174 L CA 1.575 56.399 54.840 -0.028 0.000 0.745 174 L CB -0.807 41.223 42.059 -0.049 0.000 0.894 174 L HN 0.275 nan 8.230 nan 0.000 0.432 175 L N -0.278 120.874 121.223 -0.119 0.000 2.046 175 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 175 L C 2.695 179.472 176.870 -0.154 0.000 1.077 175 L CA 1.532 56.230 54.840 -0.237 0.000 0.747 175 L CB -0.550 41.148 42.059 -0.601 0.000 0.896 175 L HN 0.361 nan 8.230 nan 0.000 0.432 176 Q N 0.238 119.970 119.800 -0.113 0.000 2.084 176 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 176 Q C 2.192 178.230 176.000 0.063 0.000 0.978 176 Q CA 2.026 57.810 55.803 -0.030 0.000 0.844 176 Q CB -0.244 28.478 28.738 -0.026 0.000 0.898 176 Q HN 0.424 nan 8.270 nan 0.000 0.426 177 A N 0.448 123.334 122.820 0.112 0.000 1.902 177 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 177 A C 2.154 179.908 177.584 0.283 0.000 1.181 177 A CA 1.817 54.004 52.037 0.250 0.000 0.623 177 A CB -0.749 18.436 19.000 0.308 0.000 0.818 177 A HN 0.642 nan 8.150 nan 0.000 0.443 178 M N -1.079 118.653 119.600 0.219 0.000 2.132 178 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 178 M C 2.268 178.618 176.300 0.084 0.000 1.065 178 M CA 2.116 57.454 55.300 0.063 0.000 1.122 178 M CB -0.160 32.501 32.600 0.103 0.000 1.365 178 M HN 0.364 nan 8.290 nan 0.000 0.411 179 S N -0.196 115.577 115.700 0.121 0.000 2.356 179 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 179 S C 1.754 176.419 174.600 0.109 0.000 1.032 179 S CA 2.114 60.400 58.200 0.143 0.000 1.005 179 S CB -0.491 62.811 63.200 0.170 0.000 0.867 179 S HN 0.677 nan 8.310 nan 0.000 0.449 180 T N 1.096 115.712 114.554 0.103 0.000 2.788 180 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 180 T C 1.346 176.087 174.700 0.069 0.000 1.044 180 T CA 1.382 63.531 62.100 0.080 0.000 1.139 180 T CB -0.457 68.464 68.868 0.088 0.000 0.867 180 T HN 0.522 nan 8.240 nan 0.000 0.454 181 F N 1.586 121.494 119.950 -0.071 0.000 2.113 181 F HA -0.105 4.422 4.527 0.000 0.000 0.297 181 F C 2.736 178.459 175.800 -0.129 0.000 1.103 181 F CA 1.468 59.378 58.000 -0.149 0.000 1.248 181 F CB -0.462 38.286 39.000 -0.420 0.000 0.999 181 F HN 0.103 nan 8.300 nan 0.000 0.475 182 S N -0.056 115.746 115.700 0.171 0.000 2.402 182 S HA -0.234 4.236 4.470 -0.000 0.000 0.233 182 S C 1.723 176.321 174.600 -0.003 0.000 1.030 182 S CA 2.030 60.289 58.200 0.098 0.000 1.003 182 S CB -0.624 62.632 63.200 0.094 0.000 0.813 182 S HN 0.506 nan 8.310 nan 0.000 0.477 183 D N 0.089 120.479 120.400 -0.016 0.000 2.234 183 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 183 D C 2.093 178.346 176.300 -0.079 0.000 0.962 183 D CA 1.691 55.672 54.000 -0.032 0.000 0.855 183 D CB -0.245 40.550 40.800 -0.007 0.000 0.951 183 D HN 0.738 nan 8.370 nan 0.000 0.500 184 T N -2.952 111.514 114.554 -0.146 0.000 2.999 184 T HA 0.200 4.550 4.350 -0.000 0.000 0.247 184 T C 0.870 175.412 174.700 -0.264 0.000 1.012 184 T CA -0.299 61.697 62.100 -0.174 0.000 1.048 184 T CB 0.476 69.257 68.868 -0.146 0.000 1.020 184 T HN -0.217 nan 8.240 nan 0.000 0.478 185 M N 2.225 121.534 119.600 -0.485 0.000 2.227 185 M HA 0.390 4.870 4.480 -0.000 0.000 0.316 185 M C 0.578 176.696 176.300 -0.302 0.000 1.144 185 M CA -0.391 54.567 55.300 -0.569 0.000 1.121 185 M CB 0.992 32.755 32.600 -1.395 0.000 1.440 185 M HN -0.053 nan 8.290 nan 0.000 0.473 186 D N -0.645 119.636 120.400 -0.199 0.000 2.327 186 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 186 D C 0.087 176.353 176.300 -0.056 0.000 0.989 186 D CA 0.449 54.388 54.000 -0.102 0.000 0.873 186 D CB 0.257 41.011 40.800 -0.077 0.000 0.955 186 D HN 0.684 nan 8.370 nan 0.000 0.515 187 C N -0.058 119.241 119.300 -0.002 0.000 2.349 187 C HA 0.570 5.030 4.460 -0.000 0.000 0.361 187 C C 0.325 175.359 174.990 0.074 0.000 1.189 187 C CA -1.431 57.600 59.018 0.021 0.000 2.155 187 C CB 1.350 29.124 27.740 0.057 0.000 2.336 187 C HN -0.040 nan 8.230 nan 0.000 0.540 188 K N 0.753 121.099 120.400 -0.090 0.000 2.258 188 K HA 0.510 4.830 4.320 -0.000 0.000 0.264 188 K C -0.436 176.170 176.600 0.010 0.000 1.007 188 K CA -0.165 56.070 56.287 -0.087 0.000 0.941 188 K CB 1.000 33.273 32.500 -0.379 0.000 0.966 188 K HN 0.616 nan 8.250 nan 0.000 0.480 189 V N 2.239 122.157 119.914 0.006 0.000 2.735 189 V HA 0.468 4.588 4.120 -0.000 0.000 0.310 189 V C -1.422 174.672 176.094 0.001 0.000 1.061 189 V CA -0.717 61.484 62.300 -0.165 0.000 0.913 189 V CB 2.089 33.601 31.823 -0.517 0.000 1.005 189 V HN 0.435 nan 8.190 nan 0.000 0.428 190 V N 5.506 125.442 119.914 0.037 0.000 2.443 190 V HA 0.771 4.891 4.120 -0.000 0.000 0.293 190 V C 0.445 176.617 176.094 0.130 0.000 1.021 190 V CA 0.032 62.405 62.300 0.122 0.000 0.848 190 V CB 1.486 33.420 31.823 0.185 0.000 0.998 190 V HN 1.091 nan 8.190 nan 0.000 0.424 191 G N 5.055 113.933 108.800 0.129 0.000 2.487 191 G HA2 0.784 4.744 3.960 -0.000 0.000 0.314 191 G HA3 0.784 4.744 3.960 -0.000 0.000 0.314 191 G C -1.044 173.897 174.900 0.068 0.000 1.267 191 G CA -0.427 44.761 45.100 0.146 0.000 0.937 191 G HN 0.601 nan 8.290 nan 0.000 0.481 192 I N 1.467 122.039 120.570 0.003 0.000 2.447 192 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 192 I C -0.061 176.011 176.117 -0.074 0.000 1.023 192 I CA -0.722 60.558 61.300 -0.034 0.000 1.083 192 I CB 2.415 40.371 38.000 -0.073 0.000 1.245 192 I HN 0.435 nan 8.210 nan 0.000 0.434 193 S N 7.619 123.287 115.700 -0.054 0.000 2.438 193 S HA 0.608 5.078 4.470 -0.000 0.000 0.316 193 S C -0.084 174.480 174.600 -0.059 0.000 1.084 193 S CA -0.699 57.462 58.200 -0.065 0.000 1.107 193 S CB 0.472 63.643 63.200 -0.047 0.000 0.981 193 S HN 0.479 nan 8.310 nan 0.000 0.466 194 M N 3.436 122.985 119.600 -0.086 0.000 2.114 194 M HA 0.352 4.832 4.480 -0.000 0.000 0.293 194 M C 0.803 177.090 176.300 -0.021 0.000 1.201 194 M CA 0.079 55.338 55.300 -0.068 0.000 1.107 194 M CB 0.532 33.056 32.600 -0.125 0.000 1.405 194 M HN 1.063 nan 8.290 nan 0.000 0.486 195 S N -0.688 115.011 115.700 -0.002 0.000 3.914 195 S HA -0.182 4.288 4.470 -0.000 0.000 0.674 195 S C 0.272 174.880 174.600 0.012 0.000 1.528 195 S CA 0.601 58.810 58.200 0.014 0.000 1.636 195 S CB -0.475 62.736 63.200 0.019 0.000 0.356 195 S HN 0.967 nan 8.310 nan 0.000 1.280 196 K N 0.145 120.554 120.400 0.015 0.000 2.148 196 K HA 0.059 4.379 4.320 -0.000 0.000 0.204 196 K C 2.233 178.842 176.600 0.014 0.000 1.050 196 K CA 1.407 57.703 56.287 0.016 0.000 0.942 196 K CB -0.368 32.142 32.500 0.016 0.000 0.724 196 K HN 0.545 nan 8.250 nan 0.000 0.446 197 L N 0.066 121.297 121.223 0.012 0.000 2.081 197 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 197 L C 1.854 178.727 176.870 0.005 0.000 1.080 197 L CA 1.785 56.631 54.840 0.011 0.000 0.754 197 L CB -0.401 41.667 42.059 0.014 0.000 0.893 197 L HN 0.422 nan 8.230 nan 0.000 0.433 198 G N -1.366 107.435 108.800 0.002 0.000 3.233 198 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.227 198 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.227 198 G C 1.230 176.132 174.900 0.003 0.000 1.175 198 G CA -0.150 44.946 45.100 -0.006 0.000 0.781 198 G HN 0.246 nan 8.290 nan 0.000 0.542 199 L N 1.087 122.318 121.223 0.013 0.000 2.051 199 L HA -0.128 4.212 4.340 -0.000 0.000 0.214 199 L C 2.352 179.239 176.870 0.028 0.000 1.076 199 L CA 1.445 56.299 54.840 0.024 0.000 0.758 199 L CB -0.222 41.855 42.059 0.030 0.000 0.890 199 L HN 0.250 nan 8.230 nan 0.000 0.433 200 I N -0.594 119.990 120.570 0.023 0.000 2.315 200 I HA -0.308 3.862 4.170 -0.000 0.000 0.251 200 I C 2.451 178.590 176.117 0.035 0.000 1.125 200 I CA 1.975 63.289 61.300 0.022 0.000 1.392 200 I CB -0.720 37.294 38.000 0.023 0.000 1.065 200 I HN 0.669 nan 8.210 nan 0.000 0.424 201 S N 0.890 116.610 115.700 0.034 0.000 2.402 201 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 201 S C 2.057 176.697 174.600 0.067 0.000 1.021 201 S CA 0.740 58.974 58.200 0.056 0.000 0.974 201 S CB -0.428 62.785 63.200 0.021 0.000 0.800 201 S HN 0.538 nan 8.310 nan 0.000 0.484 202 R N 1.027 121.558 120.500 0.052 0.000 2.100 202 R HA 0.045 4.385 4.340 -0.000 0.000 0.220 202 R C 2.836 179.172 176.300 0.061 0.000 1.091 202 R CA 1.578 57.717 56.100 0.064 0.000 0.986 202 R CB -0.749 29.588 30.300 0.062 0.000 0.888 202 R HN 0.750 nan 8.270 nan 0.000 0.444 203 T N -1.589 112.994 114.554 0.048 0.000 2.851 203 T HA 0.080 4.430 4.350 -0.000 0.000 0.262 203 T C 1.666 176.359 174.700 -0.012 0.000 1.043 203 T CA 0.874 63.014 62.100 0.067 0.000 1.140 203 T CB 0.099 69.033 68.868 0.110 0.000 0.872 203 T HN 0.162 nan 8.240 nan 0.000 0.446 204 A N 0.649 123.374 122.820 -0.158 0.000 2.577 204 A HA 0.449 4.769 4.320 -0.000 0.000 0.280 204 A C 1.926 179.438 177.584 -0.119 0.000 1.331 204 A CA 0.142 51.957 52.037 -0.370 0.000 0.935 204 A CB -0.357 18.310 19.000 -0.556 0.000 1.082 204 A HN 0.437 nan 8.150 nan 0.000 0.525 205 Q N 0.528 120.329 119.800 0.001 0.000 2.096 205 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 205 Q C 1.822 177.838 176.000 0.026 0.000 0.993 205 Q CA 2.726 58.569 55.803 0.067 0.000 0.862 205 Q CB -0.737 28.044 28.738 0.072 0.000 0.915 205 Q HN 0.516 nan 8.270 nan 0.000 0.416 206 G N -0.871 107.911 108.800 -0.029 0.000 2.443 206 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.219 206 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.219 206 G C 1.386 176.208 174.900 -0.130 0.000 1.131 206 G CA 0.826 45.899 45.100 -0.045 0.000 0.775 206 G HN 0.312 nan 8.290 nan 0.000 0.547 207 V N 0.155 119.887 119.914 -0.304 0.000 2.490 207 V HA -0.036 4.084 4.120 -0.000 0.000 0.250 207 V C 1.532 177.227 176.094 -0.665 0.000 1.061 207 V CA 1.035 62.990 62.300 -0.575 0.000 1.064 207 V CB -0.530 30.699 31.823 -0.990 0.000 0.670 207 V HN 0.320 nan 8.190 nan 0.000 0.461 208 F N 0.384 120.321 119.950 -0.021 0.000 2.837 208 F HA 0.573 5.099 4.527 -0.000 0.000 0.298 208 F C 1.606 177.412 175.800 0.010 0.000 1.161 208 F CA 0.053 58.050 58.000 -0.005 0.000 1.353 208 F CB -0.093 38.901 39.000 -0.009 0.000 0.951 208 F HN 0.179 nan 8.300 nan 0.000 0.508 209 G N -0.122 108.728 108.800 0.083 0.000 2.179 209 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 209 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 209 G C 0.831 175.778 174.900 0.079 0.000 0.977 209 G CA -0.167 44.979 45.100 0.077 0.000 0.641 209 G HN 0.809 nan 8.290 nan 0.000 0.533 210 G N -0.767 108.087 108.800 0.090 0.000 2.544 210 G HA2 0.617 4.577 3.960 -0.000 0.000 0.242 210 G HA3 0.617 4.577 3.960 -0.000 0.000 0.242 210 G C 0.986 175.944 174.900 0.097 0.000 1.247 210 G CA 0.701 45.856 45.100 0.092 0.000 0.840 210 G HN 1.345 nan 8.290 nan 0.000 0.578 211 A N 0.674 123.575 122.820 0.134 0.000 2.167 211 A HA 0.562 4.882 4.320 -0.000 0.000 0.208 211 A C 0.325 178.014 177.584 0.176 0.000 1.198 211 A CA 0.574 52.719 52.037 0.181 0.000 0.863 211 A CB 0.230 19.388 19.000 0.263 0.000 0.904 211 A HN 0.441 nan 8.150 nan 0.000 0.484 212 L N -1.257 120.048 121.223 0.137 0.000 2.388 212 L HA 0.669 5.009 4.340 -0.000 0.000 0.264 212 L C -0.475 176.437 176.870 0.069 0.000 0.998 212 L CA 0.032 54.893 54.840 0.034 0.000 0.817 212 L CB 2.048 44.069 42.059 -0.062 0.000 1.338 212 L HN -0.014 nan 8.230 nan 0.000 0.414 213 T N 1.595 116.140 114.554 -0.015 0.000 3.011 213 T HA 0.581 4.931 4.350 -0.000 0.000 0.303 213 T C -1.384 173.329 174.700 0.020 0.000 0.997 213 T CA -0.285 61.870 62.100 0.092 0.000 1.007 213 T CB 0.236 69.141 68.868 0.063 0.000 1.017 213 T HN 0.205 nan 8.240 nan 0.000 0.443 214 Y N 2.322 122.622 120.300 -0.001 0.000 2.308 214 Y HA 0.676 5.226 4.550 -0.000 0.000 0.329 214 Y C 1.043 176.938 175.900 -0.008 0.000 1.111 214 Y CA -0.163 57.931 58.100 -0.010 0.000 1.179 214 Y CB 1.710 40.164 38.460 -0.010 0.000 1.201 214 Y HN 0.839 nan 8.280 nan 0.000 0.483 215 G N 0.195 109.059 108.800 0.106 0.000 2.798 215 G HA2 0.603 4.563 3.960 -0.000 0.000 0.286 215 G HA3 0.603 4.563 3.960 -0.000 0.000 0.286 215 G C -1.155 173.769 174.900 0.041 0.000 1.389 215 G CA -0.799 44.337 45.100 0.060 0.000 0.894 215 G HN 0.961 nan 8.290 nan 0.000 0.488 216 C N -1.717 117.598 119.300 0.025 0.000 2.710 216 C HA 0.815 5.275 4.460 -0.000 0.000 0.367 216 C C 0.978 175.968 174.990 -0.000 0.000 1.315 216 C CA -0.736 58.290 59.018 0.013 0.000 1.764 216 C CB 0.589 28.340 27.740 0.019 0.000 2.182 216 C HN 0.464 nan 8.230 nan 0.000 0.491 217 I N 0.508 121.075 120.570 -0.003 0.000 3.790 217 I HA 0.335 4.505 4.170 -0.000 0.000 0.305 217 I C 1.924 178.047 176.117 0.010 0.000 1.253 217 I CA 1.651 62.949 61.300 -0.003 0.000 1.355 217 I CB 0.082 38.073 38.000 -0.015 0.000 1.137 217 I HN 1.040 nan 8.210 nan 0.000 0.435 218 G N -1.215 107.592 108.800 0.011 0.000 2.645 218 G HA2 0.195 4.155 3.960 -0.000 0.000 0.208 218 G HA3 0.195 4.155 3.960 -0.000 0.000 0.208 218 G C -0.137 174.772 174.900 0.016 0.000 1.264 218 G CA 0.084 45.193 45.100 0.015 0.000 0.586 218 G HN 0.129 nan 8.290 nan 0.000 0.952 219 E N 0.434 120.644 120.200 0.016 0.000 2.317 219 E HA 0.600 4.950 4.350 -0.000 0.000 0.270 219 E C -2.731 173.881 176.600 0.020 0.000 0.885 219 E CA -2.288 54.122 56.400 0.018 0.000 0.760 219 E CB 2.575 32.285 29.700 0.018 0.000 1.227 219 E HN -0.063 nan 8.360 nan 0.000 0.434 220 P HA -0.042 nan 4.420 nan 0.000 0.261 220 P C -0.439 176.871 177.300 0.016 0.000 1.165 220 P CA 0.500 63.612 63.100 0.020 0.000 0.759 220 P CB 0.541 32.253 31.700 0.019 0.000 0.772 221 Q N 1.743 121.550 119.800 0.012 0.000 2.217 221 Q HA 0.457 4.797 4.340 -0.000 0.000 0.217 221 Q C -0.109 175.871 176.000 -0.032 0.000 0.844 221 Q CA -0.029 55.769 55.803 -0.007 0.000 0.957 221 Q CB 0.607 29.345 28.738 -0.001 0.000 1.127 221 Q HN 0.551 nan 8.270 nan 0.000 0.503 222 A N -0.546 122.270 122.820 -0.008 0.000 2.568 222 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 222 A C -2.620 174.980 177.584 0.027 0.000 1.159 222 A CA -1.519 50.521 52.037 0.006 0.000 0.679 222 A CB 0.242 19.229 19.000 -0.022 0.000 1.285 222 A HN -0.050 nan 8.150 nan 0.000 0.428 223 P HA 0.169 nan 4.420 nan 0.000 0.227 223 P C 0.631 177.947 177.300 0.027 0.000 1.036 223 P CA 2.462 65.586 63.100 0.041 0.000 1.080 223 P CB -0.503 31.217 31.700 0.032 0.000 1.046 224 G N 2.833 111.648 108.800 0.025 0.000 2.247 224 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 224 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 224 G C -0.009 174.907 174.900 0.026 0.000 0.852 224 G CA -0.430 44.684 45.100 0.023 0.000 1.281 224 G HN 0.477 nan 8.290 nan 0.000 0.378 225 Q N -0.643 119.173 119.800 0.027 0.000 2.443 225 Q HA 0.541 4.881 4.340 -0.000 0.000 0.232 225 Q C 0.951 176.970 176.000 0.032 0.000 1.026 225 Q CA 0.013 55.836 55.803 0.034 0.000 0.924 225 Q CB 1.119 29.878 28.738 0.036 0.000 1.256 225 Q HN 0.609 nan 8.270 nan 0.000 0.519 226 I N 0.494 121.086 120.570 0.038 0.000 2.562 226 I HA 0.136 4.306 4.170 -0.000 0.000 0.301 226 I C -0.216 175.918 176.117 0.029 0.000 1.003 226 I CA -0.867 60.453 61.300 0.033 0.000 1.127 226 I CB 1.766 39.789 38.000 0.038 0.000 1.304 226 I HN 0.593 nan 8.210 nan 0.000 0.446 227 D N 2.678 123.091 120.400 0.023 0.000 2.455 227 D HA 0.031 4.671 4.640 -0.000 0.000 0.241 227 D C 1.212 177.521 176.300 0.015 0.000 1.138 227 D CA -0.162 53.848 54.000 0.017 0.000 0.877 227 D CB 1.376 42.187 40.800 0.017 0.000 1.187 227 D HN 0.372 nan 8.370 nan 0.000 0.451 228 V N 1.284 121.202 119.914 0.006 0.000 2.568 228 V HA -0.224 3.896 4.120 -0.000 0.000 0.253 228 V C 1.862 177.957 176.094 0.002 0.000 1.072 228 V CA 2.005 64.304 62.300 -0.003 0.000 1.084 228 V CB -1.241 30.567 31.823 -0.026 0.000 0.676 228 V HN 0.619 nan 8.190 nan 0.000 0.469 229 T N 0.404 114.962 114.554 0.008 0.000 2.777 229 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 229 T C 1.667 176.372 174.700 0.009 0.000 1.040 229 T CA 1.866 63.971 62.100 0.010 0.000 1.141 229 T CB -0.436 68.440 68.868 0.013 0.000 0.868 229 T HN 0.599 nan 8.240 nan 0.000 0.444 230 D N 0.736 121.144 120.400 0.013 0.000 2.149 230 D HA 0.011 4.651 4.640 -0.000 0.000 0.201 230 D C 2.026 178.339 176.300 0.022 0.000 0.972 230 D CA 0.498 54.507 54.000 0.016 0.000 0.835 230 D CB -0.225 40.587 40.800 0.020 0.000 0.966 230 D HN 0.171 nan 8.370 nan 0.000 0.476 231 L N 1.218 122.455 121.223 0.023 0.000 2.093 231 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 231 L C 2.134 179.016 176.870 0.020 0.000 1.085 231 L CA 1.549 56.407 54.840 0.030 0.000 0.755 231 L CB -0.404 41.671 42.059 0.027 0.000 0.904 231 L HN -0.183 nan 8.230 nan 0.000 0.435 232 K N -0.028 120.376 120.400 0.007 0.000 2.057 232 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 232 K C 1.975 178.573 176.600 -0.005 0.000 1.049 232 K CA 1.675 57.961 56.287 -0.002 0.000 0.931 232 K CB -0.552 31.948 32.500 -0.000 0.000 0.714 232 K HN 0.304 nan 8.250 nan 0.000 0.440 233 A N 0.595 123.414 122.820 -0.002 0.000 1.933 233 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 233 A C 2.085 179.658 177.584 -0.020 0.000 1.175 233 A CA 1.530 53.559 52.037 -0.014 0.000 0.628 233 A CB -0.546 18.448 19.000 -0.011 0.000 0.814 233 A HN 0.403 nan 8.150 nan 0.000 0.444 234 Q N -0.264 119.547 119.800 0.018 0.000 2.020 234 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 234 Q C 2.360 178.422 176.000 0.104 0.000 0.982 234 Q CA 1.682 57.528 55.803 0.072 0.000 0.838 234 Q CB -0.998 27.819 28.738 0.132 0.000 0.899 234 Q HN 0.463 nan 8.270 nan 0.000 0.423 235 V N 1.049 121.005 119.914 0.071 0.000 2.392 235 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 235 V C 2.184 178.279 176.094 0.002 0.000 1.059 235 V CA 2.142 64.471 62.300 0.048 0.000 1.051 235 V CB -0.934 30.875 31.823 -0.024 0.000 0.658 235 V HN 0.394 nan 8.190 nan 0.000 0.455 236 T N 0.110 114.644 114.554 -0.033 0.000 2.951 236 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 236 T C 1.794 176.435 174.700 -0.099 0.000 1.073 236 T CA 1.127 63.194 62.100 -0.056 0.000 1.134 236 T CB -0.172 68.668 68.868 -0.047 0.000 0.884 236 T HN 0.310 nan 8.240 nan 0.000 0.479 237 L N -0.299 120.820 121.223 -0.173 0.000 2.156 237 L HA 0.216 4.556 4.340 -0.000 0.000 0.208 237 L C 0.313 176.898 176.870 -0.476 0.000 1.095 237 L CA 1.201 55.822 54.840 -0.364 0.000 0.770 237 L CB -0.344 41.389 42.059 -0.544 0.000 0.914 237 L HN 0.216 nan 8.230 nan 0.000 0.439 238 Y N 0.000 120.272 120.300 -0.047 0.000 2.660 238 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 238 Y CA 0.000 58.062 58.100 -0.064 0.000 1.940 238 Y CB 0.000 38.411 38.460 -0.082 0.000 1.050 238 Y HN 0.000 nan 8.280 nan 0.000 0.758