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 1fnd_1_A DATA FIRST_RESID 19 DATA SEQUENCE HSKKMEEGIT VNKFKPKTPY VGRCLLNTKI TGDDAPGETW HMVFSHEGEI DATA SEQUENCE PYREGQSVGV IPDGEDKNGK PHKLRLYSIA SSALGDFGDA KSVSLCVKRL DATA SEQUENCE IYTNDAGETI KGVCSNFLCD LKPGAEVKLT GPVGKEMLMP KDPNATIIML DATA SEQUENCE GTGTGIAPFR SFLWKMFFEK HDDYKFNGLA WLFLGVPTSS SLLYKEEFEK DATA SEQUENCE MKEKAPDNFR LDFAVSREQT NEKGEKMYIQ TRMAQYAVEL WEMLKKDNTY DATA SEQUENCE VYMCGLKGME KGIDDIMVSL AAAEGIDWIE YKRQLKKAEQ WNVEVY 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 19 H HA 0.000 nan 4.556 nan 0.000 0.296 19 H C 0.000 175.347 175.328 0.031 0.000 0.993 19 H CA 0.000 56.062 56.048 0.023 0.000 1.023 19 H CB 0.000 29.773 29.762 0.019 0.000 1.292 20 S N 1.147 116.932 115.700 0.142 0.000 2.580 20 S HA 0.157 4.636 4.470 0.016 0.000 0.274 20 S C 0.892 175.542 174.600 0.083 0.000 1.329 20 S CA -0.318 57.945 58.200 0.104 0.000 1.036 20 S CB 0.842 64.089 63.200 0.079 0.000 0.919 20 S HN 0.326 nan 8.310 nan 0.000 0.515 21 K N 1.597 122.057 120.400 0.101 0.000 2.426 21 K HA 0.127 4.457 4.320 0.016 0.000 0.193 21 K C 0.060 176.680 176.600 0.033 0.000 1.028 21 K CA 0.475 56.825 56.287 0.106 0.000 1.047 21 K CB 0.223 32.855 32.500 0.219 0.000 0.821 21 K HN 0.395 nan 8.250 nan 0.000 0.513 22 K N 0.333 120.753 120.400 0.032 0.000 2.185 22 K HA 0.343 4.672 4.320 0.016 0.000 0.240 22 K C -0.113 176.472 176.600 -0.025 0.000 0.983 22 K CA -0.501 55.782 56.287 -0.008 0.000 0.873 22 K CB 1.368 33.894 32.500 0.044 0.000 1.118 22 K HN -0.127 nan 8.250 nan 0.000 0.441 23 M N 2.471 122.030 119.600 -0.069 0.000 3.596 23 M HA 0.016 4.505 4.480 0.016 0.000 0.219 23 M C 0.246 176.514 176.300 -0.053 0.000 1.471 23 M CA 0.540 55.790 55.300 -0.084 0.000 1.644 23 M CB -0.203 32.299 32.600 -0.164 0.000 1.083 23 M HN 0.580 nan 8.290 nan 0.000 0.579 24 E N 0.231 120.418 120.200 -0.022 0.000 2.452 24 E HA -0.011 4.349 4.350 0.016 0.000 0.197 24 E C -0.326 176.270 176.600 -0.006 0.000 1.022 24 E CA 0.225 56.623 56.400 -0.002 0.000 0.890 24 E CB 0.583 30.295 29.700 0.021 0.000 0.918 24 E HN 0.543 nan 8.360 nan 0.000 0.496 25 E N 0.016 120.206 120.200 -0.017 0.000 2.324 25 E HA 0.250 4.609 4.350 0.016 0.000 0.271 25 E C 0.549 177.136 176.600 -0.021 0.000 1.028 25 E CA 0.529 56.919 56.400 -0.016 0.000 0.890 25 E CB 0.777 30.465 29.700 -0.020 0.000 1.004 25 E HN 0.219 nan 8.360 nan 0.000 0.431 26 G N 2.807 111.599 108.800 -0.014 0.000 2.198 26 G HA2 -0.295 3.675 3.960 0.016 0.000 0.260 26 G HA3 -0.295 3.675 3.960 0.016 0.000 0.260 26 G C 0.353 175.242 174.900 -0.017 0.000 1.025 26 G CA 0.383 45.473 45.100 -0.016 0.000 0.769 26 G HN 0.606 nan 8.290 nan 0.000 0.507 27 I N -1.871 118.693 120.570 -0.011 0.000 2.823 27 I HA 0.674 4.853 4.170 0.016 0.000 0.290 27 I C 0.455 176.572 176.117 -0.001 0.000 1.091 27 I CA -0.433 60.864 61.300 -0.006 0.000 1.365 27 I CB 0.859 38.862 38.000 0.005 0.000 1.427 27 I HN 0.004 nan 8.210 nan 0.000 0.583 28 T N 3.767 118.324 114.554 0.006 0.000 2.855 28 T HA 0.612 4.972 4.350 0.016 0.000 0.281 28 T C -0.450 174.260 174.700 0.016 0.000 1.007 28 T CA -0.476 61.626 62.100 0.004 0.000 1.009 28 T CB 1.959 70.828 68.868 0.002 0.000 0.983 28 T HN 0.450 nan 8.240 nan 0.000 0.455 29 V N 3.403 123.321 119.914 0.007 0.000 2.623 29 V HA 0.398 4.527 4.120 0.016 0.000 0.304 29 V C 0.149 176.248 176.094 0.007 0.000 1.054 29 V CA -0.937 61.373 62.300 0.016 0.000 0.882 29 V CB 1.492 33.324 31.823 0.014 0.000 1.002 29 V HN 1.100 nan 8.190 nan 0.000 0.424 30 N N 2.586 121.301 118.700 0.026 0.000 2.740 30 N HA -0.238 4.512 4.740 0.016 0.000 0.248 30 N C 1.450 176.941 175.510 -0.031 0.000 1.062 30 N CA 0.939 54.002 53.050 0.023 0.000 0.704 30 N CB -0.404 38.092 38.487 0.016 0.000 0.968 30 N HN 0.818 nan 8.380 nan 0.000 0.547 31 K N -0.111 120.250 120.400 -0.065 0.000 2.063 31 K HA -0.086 4.243 4.320 0.016 0.000 0.208 31 K C -0.134 176.202 176.600 -0.440 0.000 1.048 31 K CA 1.252 57.387 56.287 -0.253 0.000 0.928 31 K CB 0.106 32.441 32.500 -0.275 0.000 0.713 31 K HN 0.231 nan 8.250 nan 0.000 0.442 32 F N 0.772 120.745 119.950 0.038 0.000 2.469 32 F HA 0.416 4.953 4.527 0.015 0.000 0.332 32 F C -0.169 175.655 175.800 0.040 0.000 1.103 32 F CA -0.810 57.224 58.000 0.056 0.000 0.979 32 F CB 1.990 41.049 39.000 0.097 0.000 1.137 32 F HN -0.243 nan 8.300 nan 0.000 0.463 33 K N 3.014 123.538 120.400 0.206 0.000 2.395 33 K HA 0.431 4.760 4.320 0.016 0.000 0.245 33 K C -2.040 174.627 176.600 0.111 0.000 1.017 33 K CA -1.768 54.592 56.287 0.120 0.000 0.852 33 K CB 1.598 34.137 32.500 0.064 0.000 1.311 33 K HN 0.111 nan 8.250 nan 0.000 0.452 34 P HA -0.200 nan 4.420 nan 0.000 0.216 34 P C 0.171 177.495 177.300 0.041 0.000 1.150 34 P CA 1.528 64.658 63.100 0.050 0.000 0.843 34 P CB 0.197 31.917 31.700 0.032 0.000 0.787 35 K N -0.839 119.585 120.400 0.040 0.000 2.365 35 K HA 0.017 4.347 4.320 0.016 0.000 0.199 35 K C 0.493 177.119 176.600 0.043 0.000 1.045 35 K CA 1.266 57.570 56.287 0.029 0.000 0.962 35 K CB -0.370 32.144 32.500 0.022 0.000 0.759 35 K HN 0.288 nan 8.250 nan 0.000 0.469 36 T N -0.006 114.595 114.554 0.078 0.000 3.428 36 T HA 0.241 4.600 4.350 0.016 0.000 0.301 36 T C -2.845 171.983 174.700 0.212 0.000 1.323 36 T CA -1.914 60.255 62.100 0.116 0.000 1.647 36 T CB 1.156 70.093 68.868 0.116 0.000 0.871 36 T HN -0.179 nan 8.240 nan 0.000 0.627 37 P HA 0.184 nan 4.420 nan 0.000 0.273 37 P C -0.776 176.524 177.300 0.000 0.000 1.250 37 P CA -0.499 62.669 63.100 0.114 0.000 0.793 37 P CB 0.587 32.291 31.700 0.006 0.000 1.011 38 Y N 0.495 120.531 120.300 -0.440 0.000 2.308 38 Y HA 0.386 4.945 4.550 0.015 0.000 0.329 38 Y C -0.684 174.998 175.900 -0.362 0.000 1.111 38 Y CA -0.582 57.044 58.100 -0.791 0.000 1.179 38 Y CB 0.873 38.307 38.460 -1.709 0.000 1.201 38 Y HN 0.012 nan 8.280 nan 0.000 0.483 39 V N 7.484 126.694 119.914 -1.173 0.000 2.318 39 V HA 0.536 4.665 4.120 0.016 0.000 0.271 39 V C 0.574 176.186 176.094 -0.803 0.000 1.030 39 V CA -0.074 61.787 62.300 -0.731 0.000 0.844 39 V CB 0.297 31.863 31.823 -0.430 0.000 1.015 39 V HN 1.012 nan 8.190 nan 0.000 0.460 40 G N 4.394 112.984 108.800 -0.349 0.000 2.705 40 G HA2 0.736 4.705 3.960 0.016 0.000 0.299 40 G HA3 0.736 4.705 3.960 0.016 0.000 0.299 40 G C -0.765 174.084 174.900 -0.086 0.000 1.315 40 G CA -0.859 44.236 45.100 -0.008 0.000 1.045 40 G HN 0.546 nan 8.290 nan 0.000 0.517 41 R N -1.592 118.917 120.500 0.015 0.000 2.740 41 R HA 0.409 4.758 4.340 0.016 0.000 0.282 41 R C -0.867 175.500 176.300 0.112 0.000 0.969 41 R CA -0.582 55.516 56.100 -0.004 0.000 0.918 41 R CB 2.044 32.352 30.300 0.013 0.000 1.175 41 R HN 0.566 nan 8.270 nan 0.000 0.464 42 C N 4.852 124.215 119.300 0.104 0.000 2.629 42 C HA 0.201 4.670 4.460 0.016 0.000 0.410 42 C C 1.582 176.674 174.990 0.170 0.000 1.339 42 C CA -0.266 58.923 59.018 0.285 0.000 1.810 42 C CB -1.014 26.834 27.740 0.180 0.000 2.549 42 C HN 0.821 nan 8.230 nan 0.000 0.589 43 L N 4.636 125.964 121.223 0.175 0.000 2.200 43 L HA 0.312 4.661 4.340 0.016 0.000 0.200 43 L C 0.187 177.117 176.870 0.099 0.000 1.072 43 L CA 0.696 55.598 54.840 0.103 0.000 0.787 43 L CB -0.389 41.725 42.059 0.091 0.000 0.957 43 L HN 0.532 nan 8.230 nan 0.000 0.459 44 L N -0.963 120.324 121.223 0.106 0.000 2.465 44 L HA 0.465 4.815 4.340 0.016 0.000 0.257 44 L C -1.142 175.776 176.870 0.080 0.000 0.988 44 L CA -0.512 54.393 54.840 0.108 0.000 0.827 44 L CB 2.199 44.349 42.059 0.153 0.000 1.397 44 L HN -0.120 nan 8.230 nan 0.000 0.410 45 N N 0.147 118.924 118.700 0.128 0.000 2.599 45 N HA 0.454 5.204 4.740 0.016 0.000 0.283 45 N C -1.833 173.875 175.510 0.330 0.000 1.160 45 N CA -0.236 52.928 53.050 0.190 0.000 0.869 45 N CB 1.932 40.493 38.487 0.124 0.000 1.448 45 N HN 0.582 nan 8.380 nan 0.000 0.535 46 T N 1.625 116.366 114.554 0.310 0.000 2.876 46 T HA 0.352 4.711 4.350 0.016 0.000 0.289 46 T C -0.234 174.359 174.700 -0.179 0.000 1.014 46 T CA -0.618 61.548 62.100 0.111 0.000 0.986 46 T CB 1.807 70.712 68.868 0.061 0.000 1.021 46 T HN 0.284 nan 8.240 nan 0.000 0.458 47 K N 2.750 122.675 120.400 -0.791 0.000 2.349 47 K HA 0.300 4.629 4.320 0.016 0.000 0.288 47 K C 0.946 177.211 176.600 -0.558 0.000 1.058 47 K CA -0.294 55.262 56.287 -1.219 0.000 0.953 47 K CB 0.079 31.711 32.500 -1.447 0.000 0.997 47 K HN 0.682 nan 8.250 nan 0.000 0.477 48 I N 0.517 120.828 120.570 -0.433 0.000 3.976 48 I HA 0.130 4.309 4.170 0.016 0.000 0.337 48 I C 0.071 176.023 176.117 -0.275 0.000 1.359 48 I CA -0.647 60.467 61.300 -0.311 0.000 1.098 48 I CB 0.505 38.310 38.000 -0.325 0.000 1.027 48 I HN 0.329 nan 8.210 nan 0.000 0.394 49 T N -1.130 113.259 114.554 -0.275 0.000 2.945 49 T HA 0.741 5.100 4.350 0.016 0.000 0.286 49 T C 0.488 175.084 174.700 -0.172 0.000 1.025 49 T CA -0.384 61.603 62.100 -0.188 0.000 1.039 49 T CB 1.781 70.568 68.868 -0.134 0.000 1.068 49 T HN 0.198 nan 8.240 nan 0.000 0.497 50 G N 0.242 108.970 108.800 -0.120 0.000 2.562 50 G HA2 0.307 4.276 3.960 0.016 0.000 0.275 50 G HA3 0.307 4.276 3.960 0.016 0.000 0.275 50 G C 0.367 175.221 174.900 -0.076 0.000 1.196 50 G CA -0.624 44.417 45.100 -0.098 0.000 0.908 50 G HN 0.758 nan 8.290 nan 0.000 0.524 51 D N -0.536 119.828 120.400 -0.061 0.000 2.178 51 D HA -0.129 4.520 4.640 0.016 0.000 0.201 51 D C 1.903 178.190 176.300 -0.023 0.000 0.980 51 D CA 1.158 55.135 54.000 -0.038 0.000 0.842 51 D CB -0.009 40.774 40.800 -0.028 0.000 0.948 51 D HN 0.518 nan 8.370 nan 0.000 0.472 52 D N 1.079 121.463 120.400 -0.025 0.000 2.106 52 D HA -0.125 4.524 4.640 0.016 0.000 0.191 52 D C 0.417 176.712 176.300 -0.009 0.000 0.997 52 D CA 1.170 55.161 54.000 -0.016 0.000 0.834 52 D CB -0.294 40.494 40.800 -0.020 0.000 0.956 52 D HN 0.090 nan 8.370 nan 0.000 0.448 53 A N 0.253 123.063 122.820 -0.017 0.000 2.632 53 A HA 0.093 4.422 4.320 0.016 0.000 0.229 53 A C -1.986 175.605 177.584 0.013 0.000 1.047 53 A CA -0.080 51.953 52.037 -0.006 0.000 0.754 53 A CB -0.266 18.722 19.000 -0.020 0.000 0.969 53 A HN 0.321 nan 8.150 nan 0.000 0.509 54 P HA 0.449 nan 4.420 nan 0.000 0.241 54 P C 0.195 177.527 177.300 0.054 0.000 1.780 54 P CA 1.138 64.263 63.100 0.041 0.000 1.111 54 P CB -0.056 31.672 31.700 0.047 0.000 1.852 55 G N 2.050 110.884 108.800 0.058 0.000 2.515 55 G HA2 -0.052 3.918 3.960 0.016 0.000 0.686 55 G HA3 -0.052 3.918 3.960 0.016 0.000 0.686 55 G C -1.539 173.406 174.900 0.076 0.000 1.274 55 G CA -0.932 44.217 45.100 0.081 0.000 0.874 55 G HN 0.335 nan 8.290 nan 0.000 0.631 56 E N -0.276 120.001 120.200 0.128 0.000 2.195 56 E HA 0.703 5.063 4.350 0.016 0.000 0.271 56 E C -0.687 176.026 176.600 0.189 0.000 0.923 56 E CA -0.794 55.685 56.400 0.132 0.000 0.790 56 E CB 2.215 32.102 29.700 0.312 0.000 1.155 56 E HN 0.421 nan 8.360 nan 0.000 0.402 57 T N 1.757 116.346 114.554 0.058 0.000 2.881 57 T HA 0.419 4.778 4.350 0.016 0.000 0.290 57 T C -1.335 173.362 174.700 -0.005 0.000 1.000 57 T CA -0.764 61.413 62.100 0.128 0.000 0.978 57 T CB 0.598 69.506 68.868 0.066 0.000 0.997 57 T HN 0.315 nan 8.240 nan 0.000 0.443 58 W N 1.195 122.500 121.300 0.009 0.000 2.761 58 W HA 0.539 5.207 4.660 0.014 0.000 0.340 58 W C -0.163 176.376 176.519 0.034 0.000 1.072 58 W CA -0.807 56.541 57.345 0.005 0.000 1.215 58 W CB 0.924 30.372 29.460 -0.021 0.000 1.420 58 W HN 0.677 nan 8.180 nan 0.000 0.519 59 H N 3.867 123.020 119.070 0.138 0.000 2.511 59 H HA 0.626 5.191 4.556 0.015 0.000 0.328 59 H C -0.325 175.019 175.328 0.027 0.000 1.044 59 H CA -0.633 55.464 56.048 0.082 0.000 1.212 59 H CB 0.707 30.520 29.762 0.085 0.000 1.428 59 H HN 0.416 nan 8.280 nan 0.000 0.483 60 M N 3.587 122.920 119.600 -0.445 0.000 2.530 60 M HA 0.661 5.150 4.480 0.016 0.000 0.307 60 M C -1.840 173.992 176.300 -0.780 0.000 1.161 60 M CA -1.242 53.789 55.300 -0.449 0.000 0.903 60 M CB 2.378 34.744 32.600 -0.390 0.000 1.711 60 M HN 0.260 nan 8.290 nan 0.000 0.451 61 V N 2.934 122.501 119.914 -0.578 0.000 2.588 61 V HA 0.636 4.765 4.120 0.016 0.000 0.304 61 V C -1.270 174.649 176.094 -0.291 0.000 1.042 61 V CA -0.394 61.643 62.300 -0.440 0.000 0.877 61 V CB 1.807 33.604 31.823 -0.042 0.000 0.996 61 V HN 0.752 nan 8.190 nan 0.000 0.425 62 F N 1.298 121.268 119.950 0.034 0.000 2.522 62 F HA 0.610 5.146 4.527 0.015 0.000 0.324 62 F C 0.627 176.489 175.800 0.102 0.000 1.077 62 F CA -1.151 56.881 58.000 0.053 0.000 0.944 62 F CB 2.018 41.042 39.000 0.040 0.000 1.175 62 F HN 0.411 nan 8.300 nan 0.000 0.468 63 S N 0.455 116.331 115.700 0.293 0.000 2.523 63 S HA 0.288 4.767 4.470 0.016 0.000 0.275 63 S C 0.146 174.902 174.600 0.261 0.000 1.281 63 S CA -0.175 58.131 58.200 0.176 0.000 1.050 63 S CB -0.048 63.213 63.200 0.101 0.000 0.937 63 S HN 0.815 nan 8.310 nan 0.000 0.492 64 H N 1.092 120.232 119.070 0.116 0.000 3.398 64 H HA 0.432 4.997 4.556 0.016 0.000 0.260 64 H C 0.037 175.298 175.328 -0.112 0.000 1.189 64 H CA 0.082 56.095 56.048 -0.057 0.000 1.145 64 H CB -0.136 29.513 29.762 -0.188 0.000 1.599 64 H HN 0.624 nan 8.280 nan 0.000 0.615 65 E N 1.003 121.091 120.200 -0.188 0.000 2.494 65 E HA -0.266 4.093 4.350 0.016 0.000 0.249 65 E C 1.280 177.812 176.600 -0.113 0.000 1.184 65 E CA 1.294 57.621 56.400 -0.121 0.000 0.727 65 E CB -2.118 27.604 29.700 0.035 0.000 1.281 65 E HN 1.058 nan 8.360 nan 0.000 0.405 66 G N -0.192 108.469 108.800 -0.232 0.000 2.179 66 G HA2 -0.367 3.602 3.960 0.016 0.000 0.260 66 G HA3 -0.367 3.602 3.960 0.016 0.000 0.260 66 G C 0.709 175.738 174.900 0.216 0.000 0.977 66 G CA 0.495 45.638 45.100 0.071 0.000 0.641 66 G HN 0.352 nan 8.290 nan 0.000 0.533 67 E N -0.417 119.928 120.200 0.242 0.000 2.371 67 E HA 0.141 4.500 4.350 0.016 0.000 0.194 67 E C 1.158 177.833 176.600 0.123 0.000 1.012 67 E CA 0.422 56.886 56.400 0.107 0.000 0.860 67 E CB 0.371 30.024 29.700 -0.077 0.000 0.811 67 E HN 0.649 nan 8.360 nan 0.000 0.502 68 I N 3.498 124.034 120.570 -0.058 0.000 2.388 68 I HA 0.138 4.317 4.170 0.016 0.000 0.281 68 I C -2.269 173.790 176.117 -0.096 0.000 1.046 68 I CA -1.998 59.217 61.300 -0.142 0.000 1.187 68 I CB 1.335 39.072 38.000 -0.439 0.000 1.351 68 I HN -0.285 nan 8.210 nan 0.000 0.472 69 P HA 0.115 nan 4.420 nan 0.000 0.225 69 P C -0.770 176.512 177.300 -0.029 0.000 1.813 69 P CA -0.191 62.888 63.100 -0.035 0.000 1.013 69 P CB -0.690 31.006 31.700 -0.008 0.000 1.961 70 Y N -0.022 120.241 120.300 -0.062 0.000 2.298 70 Y HA 0.591 5.151 4.550 0.016 0.000 0.329 70 Y C 0.448 176.328 175.900 -0.033 0.000 1.293 70 Y CA -1.256 56.815 58.100 -0.047 0.000 1.388 70 Y CB 0.784 39.206 38.460 -0.065 0.000 1.309 70 Y HN -0.026 nan 8.280 nan 0.000 0.544 71 R N 0.563 121.153 120.500 0.150 0.000 2.832 71 R HA 0.307 4.656 4.340 0.016 0.000 0.271 71 R C -1.008 175.394 176.300 0.170 0.000 0.996 71 R CA -1.025 55.106 56.100 0.052 0.000 0.977 71 R CB 1.215 31.514 30.300 -0.001 0.000 1.168 71 R HN 0.820 nan 8.270 nan 0.000 0.482 72 E N 0.055 120.305 120.200 0.083 0.000 2.529 72 E HA 0.116 4.475 4.350 0.016 0.000 0.259 72 E C 0.751 177.478 176.600 0.211 0.000 0.966 72 E CA 1.917 58.405 56.400 0.148 0.000 0.937 72 E CB 0.516 30.235 29.700 0.032 0.000 0.923 72 E HN 0.804 nan 8.360 nan 0.000 0.468 73 G N 2.415 111.354 108.800 0.231 0.000 2.232 73 G HA2 -0.275 3.695 3.960 0.016 0.000 0.226 73 G HA3 -0.275 3.695 3.960 0.016 0.000 0.226 73 G C 0.286 175.236 174.900 0.082 0.000 0.996 73 G CA -0.120 45.103 45.100 0.205 0.000 0.626 73 G HN 0.470 nan 8.290 nan 0.000 0.509 74 Q N 0.371 120.214 119.800 0.070 0.000 2.316 74 Q HA 0.689 5.038 4.340 0.016 0.000 0.215 74 Q C -0.131 175.849 176.000 -0.032 0.000 1.020 74 Q CA 0.126 55.949 55.803 0.033 0.000 0.970 74 Q CB 1.193 29.970 28.738 0.064 0.000 1.187 74 Q HN 0.287 nan 8.270 nan 0.000 0.546 75 S N -0.208 115.471 115.700 -0.035 0.000 2.638 75 S HA 0.654 5.133 4.470 0.016 0.000 0.302 75 S C -0.814 173.756 174.600 -0.049 0.000 1.096 75 S CA -0.845 57.319 58.200 -0.061 0.000 0.953 75 S CB 1.712 64.876 63.200 -0.060 0.000 1.107 75 S HN 0.457 nan 8.310 nan 0.000 0.503 76 V N -0.842 119.054 119.914 -0.030 0.000 2.919 76 V HA 1.007 5.137 4.120 0.016 0.000 0.316 76 V C 0.264 176.397 176.094 0.066 0.000 1.077 76 V CA -0.941 61.365 62.300 0.011 0.000 0.977 76 V CB 1.241 33.064 31.823 0.001 0.000 1.039 76 V HN 0.915 nan 8.190 nan 0.000 0.441 77 G N 0.584 109.428 108.800 0.073 0.000 2.371 77 G HA2 0.601 4.571 3.960 0.016 0.000 0.326 77 G HA3 0.601 4.571 3.960 0.016 0.000 0.326 77 G C -1.034 173.939 174.900 0.122 0.000 1.127 77 G CA -0.642 44.513 45.100 0.092 0.000 0.885 77 G HN 0.871 nan 8.290 nan 0.000 0.477 78 V N 2.764 122.785 119.914 0.178 0.000 2.459 78 V HA 0.393 4.522 4.120 0.016 0.000 0.295 78 V C -0.157 175.988 176.094 0.085 0.000 1.029 78 V CA -0.565 61.816 62.300 0.135 0.000 0.874 78 V CB 1.672 33.596 31.823 0.168 0.000 0.985 78 V HN 0.624 nan 8.190 nan 0.000 0.438 79 I N 7.540 128.121 120.570 0.018 0.000 2.337 79 I HA 0.329 4.508 4.170 0.016 0.000 0.285 79 I C -2.142 173.875 176.117 -0.166 0.000 1.041 79 I CA -1.845 59.434 61.300 -0.035 0.000 1.199 79 I CB 1.692 39.675 38.000 -0.029 0.000 1.370 79 I HN 0.437 nan 8.210 nan 0.000 0.470 80 P HA 0.054 nan 4.420 nan 0.000 0.268 80 P C -0.733 176.193 177.300 -0.624 0.000 1.205 80 P CA -0.196 62.442 63.100 -0.771 0.000 0.771 80 P CB 0.659 32.005 31.700 -0.590 0.000 0.858 81 D N 0.854 120.620 120.400 -1.056 0.000 2.423 81 D HA 0.405 5.055 4.640 0.016 0.000 0.238 81 D C 1.248 177.456 176.300 -0.154 0.000 1.142 81 D CA 1.380 55.117 54.000 -0.438 0.000 0.884 81 D CB 0.307 40.907 40.800 -0.332 0.000 1.199 81 D HN 0.695 nan 8.370 nan 0.000 0.438 82 G N 1.379 110.136 108.800 -0.073 0.000 2.409 82 G HA2 -0.027 3.943 3.960 0.016 0.000 0.421 82 G HA3 -0.027 3.943 3.960 0.016 0.000 0.421 82 G C -1.160 173.579 174.900 -0.269 0.000 1.259 82 G CA -0.818 44.249 45.100 -0.056 0.000 1.011 82 G HN 0.471 nan 8.290 nan 0.000 0.497 83 E N 0.133 120.116 120.200 -0.362 0.000 2.336 83 E HA 0.513 4.872 4.350 0.016 0.000 0.267 83 E C -0.540 175.706 176.600 -0.591 0.000 0.906 83 E CA -0.660 55.448 56.400 -0.486 0.000 0.781 83 E CB 1.849 31.413 29.700 -0.227 0.000 1.261 83 E HN 0.747 nan 8.360 nan 0.000 0.436 84 D N 0.295 120.410 120.400 -0.476 0.000 2.398 84 D HA -0.040 4.609 4.640 0.016 0.000 0.264 84 D C 0.765 177.003 176.300 -0.104 0.000 1.263 84 D CA -0.328 53.533 54.000 -0.232 0.000 1.037 84 D CB 0.438 41.171 40.800 -0.111 0.000 1.101 84 D HN 0.501 nan 8.370 nan 0.000 0.551 85 K N -1.253 119.125 120.400 -0.036 0.000 2.439 85 K HA -0.007 4.322 4.320 0.016 0.000 0.197 85 K C 0.369 176.951 176.600 -0.030 0.000 1.041 85 K CA 0.552 56.827 56.287 -0.021 0.000 0.970 85 K CB -0.300 32.201 32.500 0.002 0.000 0.773 85 K HN 0.145 nan 8.250 nan 0.000 0.479 86 N N 0.907 119.582 118.700 -0.041 0.000 2.251 86 N HA 0.065 4.814 4.740 0.016 0.000 0.217 86 N C 0.318 175.796 175.510 -0.053 0.000 1.124 86 N CA 0.700 53.727 53.050 -0.039 0.000 0.843 86 N CB 1.165 39.634 38.487 -0.031 0.000 1.024 86 N HN 0.512 nan 8.380 nan 0.000 0.501 87 G N 1.129 109.885 108.800 -0.073 0.000 2.179 87 G HA2 -0.315 3.654 3.960 0.016 0.000 0.257 87 G HA3 -0.315 3.654 3.960 0.016 0.000 0.257 87 G C 0.079 174.921 174.900 -0.096 0.000 1.010 87 G CA 0.468 45.519 45.100 -0.082 0.000 0.736 87 G HN 0.328 nan 8.290 nan 0.000 0.513 88 K N 0.280 120.611 120.400 -0.115 0.000 2.139 88 K HA 0.561 4.890 4.320 0.016 0.000 0.243 88 K C -2.540 173.949 176.600 -0.186 0.000 0.983 88 K CA -2.237 53.982 56.287 -0.114 0.000 0.890 88 K CB 1.481 33.933 32.500 -0.081 0.000 1.090 88 K HN -0.035 nan 8.250 nan 0.000 0.445 89 P HA 0.015 nan 4.420 nan 0.000 0.271 89 P C -0.755 176.449 177.300 -0.160 0.000 1.218 89 P CA 0.017 63.010 63.100 -0.178 0.000 0.780 89 P CB 0.374 32.017 31.700 -0.094 0.000 0.901 90 H N 0.920 119.945 119.070 -0.076 0.000 2.929 90 H HA 0.080 4.646 4.556 0.016 0.000 0.358 90 H C 0.611 175.910 175.328 -0.049 0.000 1.111 90 H CA 0.596 56.604 56.048 -0.066 0.000 1.409 90 H CB 0.468 30.172 29.762 -0.097 0.000 1.373 90 H HN 0.338 nan 8.280 nan 0.000 0.610 91 K N 1.344 121.820 120.400 0.126 0.000 2.295 91 K HA 0.112 4.441 4.320 0.016 0.000 0.270 91 K C -0.057 176.571 176.600 0.047 0.000 1.011 91 K CA -0.619 55.703 56.287 0.058 0.000 0.953 91 K CB 0.453 32.979 32.500 0.043 0.000 0.956 91 K HN 0.303 nan 8.250 nan 0.000 0.477 92 L N 0.488 121.729 121.223 0.030 0.000 2.461 92 L HA 0.346 4.695 4.340 0.016 0.000 0.272 92 L C -0.426 176.453 176.870 0.016 0.000 1.197 92 L CA -0.008 54.852 54.840 0.032 0.000 0.836 92 L CB 0.562 42.641 42.059 0.033 0.000 1.105 92 L HN 0.330 nan 8.230 nan 0.000 0.477 93 R N 2.863 123.387 120.500 0.039 0.000 2.589 93 R HA 0.717 5.066 4.340 0.016 0.000 0.293 93 R C -0.886 175.344 176.300 -0.115 0.000 0.963 93 R CA -0.573 55.502 56.100 -0.042 0.000 0.905 93 R CB 1.409 31.736 30.300 0.046 0.000 1.144 93 R HN 0.734 nan 8.270 nan 0.000 0.459 94 L N 3.214 124.240 121.223 -0.328 0.000 2.334 94 L HA 0.480 4.830 4.340 0.016 0.000 0.277 94 L C -0.784 175.626 176.870 -0.767 0.000 1.075 94 L CA -0.505 54.131 54.840 -0.339 0.000 0.804 94 L CB 0.634 42.547 42.059 -0.244 0.000 1.174 94 L HN 0.510 nan 8.230 nan 0.000 0.438 95 Y N -0.001 120.219 120.300 -0.133 0.000 2.386 95 Y HA 0.256 4.815 4.550 0.016 0.000 0.334 95 Y C 0.176 175.986 175.900 -0.150 0.000 1.002 95 Y CA -0.776 57.231 58.100 -0.154 0.000 1.068 95 Y CB 2.126 40.532 38.460 -0.089 0.000 1.203 95 Y HN 0.491 nan 8.280 nan 0.000 0.443 96 S N 3.611 119.264 115.700 -0.078 0.000 2.572 96 S HA 0.343 4.822 4.470 0.016 0.000 0.279 96 S C 0.053 174.601 174.600 -0.087 0.000 1.341 96 S CA -0.526 57.621 58.200 -0.088 0.000 1.043 96 S CB 0.307 63.439 63.200 -0.113 0.000 0.887 96 S HN 0.441 nan 8.310 nan 0.000 0.516 97 I N 1.888 122.369 120.570 -0.149 0.000 2.496 97 I HA 0.172 4.351 4.170 0.016 0.000 0.285 97 I C 1.081 177.093 176.117 -0.175 0.000 1.080 97 I CA -0.228 60.935 61.300 -0.228 0.000 1.404 97 I CB 0.873 38.614 38.000 -0.433 0.000 1.403 97 I HN 0.823 nan 8.210 nan 0.000 0.539 98 A N 4.465 127.179 122.820 -0.177 0.000 2.308 98 A HA 0.165 4.494 4.320 0.016 0.000 0.217 98 A C 0.787 178.236 177.584 -0.225 0.000 1.216 98 A CA 0.056 51.996 52.037 -0.161 0.000 0.864 98 A CB -0.107 18.843 19.000 -0.083 0.000 0.902 98 A HN 0.708 nan 8.150 nan 0.000 0.499 99 S N 0.090 115.666 115.700 -0.207 0.000 2.578 99 S HA 0.607 5.087 4.470 0.016 0.000 0.301 99 S C 0.260 174.848 174.600 -0.019 0.000 1.091 99 S CA 0.079 58.139 58.200 -0.234 0.000 1.032 99 S CB 1.426 64.526 63.200 -0.166 0.000 1.064 99 S HN 0.672 nan 8.310 nan 0.000 0.508 100 S N 1.270 116.954 115.700 -0.027 0.000 2.617 100 S HA 0.528 5.007 4.470 0.016 0.000 0.259 100 S C 1.519 176.216 174.600 0.162 0.000 1.301 100 S CA -0.379 57.901 58.200 0.133 0.000 0.984 100 S CB 0.024 63.343 63.200 0.198 0.000 0.954 100 S HN 1.384 nan 8.310 nan 0.000 0.572 101 A N 0.359 123.190 122.820 0.018 0.000 1.978 101 A HA -0.009 4.321 4.320 0.016 0.000 0.220 101 A C 2.129 179.609 177.584 -0.175 0.000 1.170 101 A CA 1.408 53.270 52.037 -0.292 0.000 0.636 101 A CB -1.057 17.757 19.000 -0.311 0.000 0.810 101 A HN 0.796 nan 8.150 nan 0.000 0.448 102 L N -1.700 119.541 121.223 0.030 0.000 2.240 102 L HA 0.227 4.576 4.340 0.016 0.000 0.211 102 L C 1.372 178.305 176.870 0.106 0.000 1.106 102 L CA 0.469 55.359 54.840 0.083 0.000 0.793 102 L CB -0.798 41.353 42.059 0.154 0.000 0.927 102 L HN 0.667 nan 8.230 nan 0.000 0.446 103 G N -0.006 108.853 108.800 0.099 0.000 2.712 103 G HA2 -0.221 3.749 3.960 0.016 0.000 0.683 103 G HA3 -0.221 3.749 3.960 0.016 0.000 0.683 103 G C -0.286 174.561 174.900 -0.088 0.000 1.320 103 G CA -0.247 44.881 45.100 0.047 0.000 0.847 103 G HN 0.082 nan 8.290 nan 0.000 0.553 104 D N -0.463 119.758 120.400 -0.299 0.000 2.310 104 D HA 0.047 4.697 4.640 0.016 0.000 0.212 104 D C 1.891 177.902 176.300 -0.482 0.000 0.965 104 D CA 1.244 54.891 54.000 -0.589 0.000 0.879 104 D CB -0.089 40.281 40.800 -0.715 0.000 0.921 104 D HN 0.319 nan 8.370 nan 0.000 0.510 105 F N -0.737 119.256 119.950 0.071 0.000 2.695 105 F HA 0.293 4.829 4.527 0.016 0.000 0.303 105 F C 1.904 177.761 175.800 0.094 0.000 1.091 105 F CA 0.091 58.143 58.000 0.086 0.000 1.300 105 F CB 0.364 39.391 39.000 0.046 0.000 1.071 105 F HN -0.041 nan 8.300 nan 0.000 0.578 106 G N 1.173 110.111 108.800 0.230 0.000 2.155 106 G HA2 -0.348 3.622 3.960 0.016 0.000 0.257 106 G HA3 -0.348 3.622 3.960 0.016 0.000 0.257 106 G C 0.518 175.500 174.900 0.136 0.000 0.983 106 G CA 0.791 46.000 45.100 0.183 0.000 0.676 106 G HN 0.475 nan 8.290 nan 0.000 0.528 107 D N -1.408 119.075 120.400 0.137 0.000 2.469 107 D HA 0.499 5.148 4.640 0.016 0.000 0.215 107 D C 1.437 177.763 176.300 0.044 0.000 1.154 107 D CA 0.679 54.726 54.000 0.079 0.000 0.832 107 D CB -0.377 40.463 40.800 0.068 0.000 1.008 107 D HN 1.537 nan 8.370 nan 0.000 0.506 108 A N 0.420 123.273 122.820 0.055 0.000 2.860 108 A HA -0.294 4.036 4.320 0.016 0.000 0.267 108 A C 1.073 178.630 177.584 -0.045 0.000 1.421 108 A CA 1.514 53.565 52.037 0.024 0.000 0.831 108 A CB -2.451 16.552 19.000 0.006 0.000 1.041 108 A HN 0.404 nan 8.150 nan 0.000 0.623 109 K N -0.379 119.952 120.400 -0.116 0.000 2.402 109 K HA 0.216 4.546 4.320 0.016 0.000 0.204 109 K C 0.532 176.819 176.600 -0.521 0.000 1.056 109 K CA 0.735 56.777 56.287 -0.409 0.000 1.069 109 K CB 0.697 33.073 32.500 -0.207 0.000 0.888 109 K HN 0.908 nan 8.250 nan 0.000 0.546 110 S N -0.555 115.092 115.700 -0.088 0.000 2.671 110 S HA 0.648 5.128 4.470 0.016 0.000 0.299 110 S C -0.903 173.934 174.600 0.396 0.000 1.116 110 S CA -0.761 57.530 58.200 0.152 0.000 0.912 110 S CB 2.353 65.701 63.200 0.248 0.000 1.130 110 S HN -0.099 nan 8.310 nan 0.000 0.501 111 V N 0.753 120.854 119.914 0.313 0.000 2.888 111 V HA 0.773 4.902 4.120 0.016 0.000 0.309 111 V C -1.107 174.908 176.094 -0.131 0.000 1.114 111 V CA -0.220 62.155 62.300 0.124 0.000 0.940 111 V CB 2.210 34.065 31.823 0.054 0.000 1.021 111 V HN 1.124 nan 8.190 nan 0.000 0.426 112 S N 6.407 121.955 115.700 -0.254 0.000 2.532 112 S HA 0.815 5.294 4.470 0.016 0.000 0.301 112 S C -0.962 173.391 174.600 -0.411 0.000 1.083 112 S CA -0.600 57.333 58.200 -0.444 0.000 1.025 112 S CB 1.605 64.559 63.200 -0.410 0.000 1.056 112 S HN 0.663 nan 8.310 nan 0.000 0.494 113 L N 1.048 121.969 121.223 -0.503 0.000 2.354 113 L HA 0.648 4.998 4.340 0.016 0.000 0.264 113 L C -0.861 175.881 176.870 -0.212 0.000 1.008 113 L CA -0.806 53.861 54.840 -0.290 0.000 0.819 113 L CB 1.891 43.790 42.059 -0.268 0.000 1.339 113 L HN 0.662 nan 8.230 nan 0.000 0.420 114 C N 3.074 122.383 119.300 0.015 0.000 2.293 114 C HA 0.776 5.245 4.460 0.016 0.000 0.323 114 C C -0.395 174.696 174.990 0.168 0.000 1.240 114 C CA -0.262 58.861 59.018 0.175 0.000 1.497 114 C CB 0.250 28.169 27.740 0.299 0.000 2.171 114 C HN 0.535 nan 8.230 nan 0.000 0.465 115 V N 6.536 126.545 119.914 0.159 0.000 2.577 115 V HA 0.449 4.578 4.120 0.016 0.000 0.303 115 V C -0.171 176.056 176.094 0.221 0.000 1.042 115 V CA -0.717 61.687 62.300 0.173 0.000 0.872 115 V CB 1.746 33.584 31.823 0.025 0.000 0.998 115 V HN 0.797 nan 8.190 nan 0.000 0.423 116 K N 3.705 124.240 120.400 0.225 0.000 2.234 116 K HA 0.401 4.731 4.320 0.016 0.000 0.282 116 K C 0.139 176.855 176.600 0.195 0.000 1.039 116 K CA -0.633 55.782 56.287 0.213 0.000 0.928 116 K CB 0.847 33.460 32.500 0.189 0.000 1.039 116 K HN 0.660 nan 8.250 nan 0.000 0.470 117 R N 4.415 125.036 120.500 0.202 0.000 2.316 117 R HA 0.073 4.423 4.340 0.016 0.000 0.314 117 R C -0.734 175.653 176.300 0.144 0.000 1.069 117 R CA -0.493 55.694 56.100 0.145 0.000 0.959 117 R CB 0.297 30.691 30.300 0.157 0.000 0.987 117 R HN 0.397 nan 8.270 nan 0.000 0.446 118 L N 7.358 128.666 121.223 0.142 0.000 2.260 118 L HA 0.405 4.754 4.340 0.016 0.000 0.289 118 L C -0.947 176.035 176.870 0.187 0.000 1.057 118 L CA 0.053 54.996 54.840 0.170 0.000 0.811 118 L CB 0.862 43.028 42.059 0.179 0.000 1.184 118 L HN 0.535 nan 8.230 nan 0.000 0.429 119 I N 6.787 127.473 120.570 0.193 0.000 2.466 119 I HA 0.391 4.570 4.170 0.016 0.000 0.289 119 I C -0.967 175.295 176.117 0.242 0.000 1.026 119 I CA -0.703 60.690 61.300 0.156 0.000 1.078 119 I CB 1.577 39.628 38.000 0.085 0.000 1.249 119 I HN 0.677 nan 8.210 nan 0.000 0.429 120 Y N 2.895 123.217 120.300 0.035 0.000 2.644 120 Y HA 0.760 5.320 4.550 0.016 0.000 0.338 120 Y C -0.567 175.349 175.900 0.027 0.000 1.119 120 Y CA -1.333 56.787 58.100 0.032 0.000 1.060 120 Y CB 1.035 39.514 38.460 0.032 0.000 1.294 120 Y HN 0.508 nan 8.280 nan 0.000 0.472 121 T N 0.678 115.292 114.554 0.099 0.000 2.797 121 T HA 0.498 4.857 4.350 0.016 0.000 0.279 121 T C -0.333 174.428 174.700 0.103 0.000 0.991 121 T CA -0.870 61.243 62.100 0.023 0.000 0.979 121 T CB 1.000 69.902 68.868 0.056 0.000 0.943 121 T HN 0.900 nan 8.240 nan 0.000 0.444 122 N N 2.149 120.865 118.700 0.027 0.000 2.385 122 N HA 0.073 4.823 4.740 0.016 0.000 0.291 122 N C 1.056 176.613 175.510 0.078 0.000 1.298 122 N CA -0.248 52.860 53.050 0.095 0.000 0.955 122 N CB -0.063 38.451 38.487 0.046 0.000 1.096 122 N HN 0.754 nan 8.380 nan 0.000 0.543 123 D N -1.541 118.901 120.400 0.071 0.000 2.182 123 D HA -0.173 4.476 4.640 0.016 0.000 0.201 123 D C 0.858 177.179 176.300 0.035 0.000 0.986 123 D CA 1.601 55.632 54.000 0.051 0.000 0.847 123 D CB -0.358 40.469 40.800 0.045 0.000 0.942 123 D HN 0.587 nan 8.370 nan 0.000 0.467 124 A N -0.469 122.367 122.820 0.027 0.000 2.379 124 A HA 0.544 4.873 4.320 0.016 0.000 0.236 124 A C 1.769 179.362 177.584 0.014 0.000 1.272 124 A CA 0.605 52.652 52.037 0.017 0.000 0.886 124 A CB -0.293 18.714 19.000 0.012 0.000 0.962 124 A HN 0.490 nan 8.150 nan 0.000 0.504 125 G N -0.383 108.428 108.800 0.019 0.000 2.184 125 G HA2 -0.263 3.707 3.960 0.016 0.000 0.264 125 G HA3 -0.263 3.707 3.960 0.016 0.000 0.264 125 G C -0.075 174.825 174.900 0.000 0.000 0.975 125 G CA 0.486 45.595 45.100 0.015 0.000 0.642 125 G HN 0.647 nan 8.290 nan 0.000 0.536 126 E N 0.785 120.978 120.200 -0.011 0.000 2.331 126 E HA 0.458 4.817 4.350 0.016 0.000 0.272 126 E C 0.104 176.663 176.600 -0.068 0.000 1.036 126 E CA -0.118 56.262 56.400 -0.032 0.000 0.864 126 E CB 0.760 30.440 29.700 -0.034 0.000 1.035 126 E HN 0.105 nan 8.360 nan 0.000 0.408 127 T N 3.854 118.364 114.554 -0.074 0.000 2.814 127 T HA 0.230 4.590 4.350 0.016 0.000 0.297 127 T C 0.033 174.620 174.700 -0.189 0.000 0.956 127 T CA -0.245 61.788 62.100 -0.112 0.000 1.123 127 T CB 0.093 68.921 68.868 -0.066 0.000 0.902 127 T HN 0.225 nan 8.240 nan 0.000 0.528 128 I N 3.308 123.659 120.570 -0.364 0.000 2.474 128 I HA 0.420 4.600 4.170 0.016 0.000 0.294 128 I C 0.254 176.115 176.117 -0.426 0.000 1.005 128 I CA -0.976 60.036 61.300 -0.479 0.000 1.113 128 I CB 1.788 39.258 38.000 -0.883 0.000 1.289 128 I HN 0.427 nan 8.210 nan 0.000 0.436 129 K N 3.478 123.757 120.400 -0.202 0.000 2.183 129 K HA 0.480 4.809 4.320 0.016 0.000 0.274 129 K C 0.431 177.039 176.600 0.013 0.000 1.009 129 K CA -0.437 55.813 56.287 -0.063 0.000 0.888 129 K CB 1.835 34.315 32.500 -0.033 0.000 1.078 129 K HN 0.863 nan 8.250 nan 0.000 0.459 130 G N 1.380 110.252 108.800 0.120 0.000 2.441 130 G HA2 0.088 4.057 3.960 0.016 0.000 0.243 130 G HA3 0.088 4.057 3.960 0.016 0.000 0.243 130 G C 1.126 176.067 174.900 0.070 0.000 1.281 130 G CA -0.648 44.547 45.100 0.158 0.000 0.854 130 G HN 0.387 nan 8.290 nan 0.000 0.560 131 V N 1.845 121.775 119.914 0.026 0.000 2.223 131 V HA -0.237 3.893 4.120 0.016 0.000 0.244 131 V C 2.908 178.988 176.094 -0.023 0.000 1.045 131 V CA 2.210 64.470 62.300 -0.066 0.000 1.000 131 V CB -0.859 30.821 31.823 -0.237 0.000 0.635 131 V HN 0.877 nan 8.190 nan 0.000 0.445 132 C N 0.646 119.953 119.300 0.012 0.000 2.466 132 C HA -0.099 4.370 4.460 0.016 0.000 0.278 132 C C 3.392 178.477 174.990 0.157 0.000 1.288 132 C CA 1.250 60.335 59.018 0.112 0.000 1.722 132 C CB -1.039 26.802 27.740 0.169 0.000 2.017 132 C HN 0.807 nan 8.230 nan 0.000 0.488 133 S N 1.045 116.830 115.700 0.142 0.000 2.370 133 S HA -0.183 4.296 4.470 0.016 0.000 0.226 133 S C 1.593 176.198 174.600 0.010 0.000 1.033 133 S CA 1.850 60.109 58.200 0.097 0.000 1.011 133 S CB -0.758 62.528 63.200 0.144 0.000 0.852 133 S HN 0.736 nan 8.310 nan 0.000 0.457 134 N N 0.517 119.233 118.700 0.026 0.000 2.354 134 N HA 0.035 4.785 4.740 0.016 0.000 0.179 134 N C 1.405 176.884 175.510 -0.052 0.000 1.021 134 N CA 1.033 54.063 53.050 -0.032 0.000 0.887 134 N CB -0.367 38.117 38.487 -0.004 0.000 0.974 134 N HN 0.529 nan 8.380 nan 0.000 0.437 135 F N 2.278 122.157 119.950 -0.117 0.000 2.102 135 F HA -0.063 4.473 4.527 0.015 0.000 0.298 135 F C 2.096 177.806 175.800 -0.150 0.000 1.105 135 F CA 1.087 59.012 58.000 -0.124 0.000 1.239 135 F CB -0.483 38.450 39.000 -0.112 0.000 0.991 135 F HN -0.122 nan 8.300 nan 0.000 0.474 136 L N -0.541 120.498 121.223 -0.307 0.000 2.027 136 L HA -0.263 4.087 4.340 0.016 0.000 0.206 136 L C 2.551 179.169 176.870 -0.419 0.000 1.074 136 L CA 1.417 56.019 54.840 -0.396 0.000 0.745 136 L CB -0.967 40.953 42.059 -0.232 0.000 0.898 136 L HN 0.250 nan 8.230 nan 0.000 0.433 137 C N -0.387 118.648 119.300 -0.441 0.000 2.437 137 C HA -0.103 4.366 4.460 0.016 0.000 0.283 137 C C 1.906 176.353 174.990 -0.905 0.000 1.424 137 C CA 0.246 58.770 59.018 -0.823 0.000 1.782 137 C CB -0.944 26.191 27.740 -1.009 0.000 1.833 137 C HN 0.497 nan 8.230 nan 0.000 0.532 138 D N 0.417 120.479 120.400 -0.563 0.000 2.350 138 D HA 0.162 4.811 4.640 0.016 0.000 0.213 138 D C 0.669 176.748 176.300 -0.368 0.000 1.031 138 D CA 0.129 53.869 54.000 -0.433 0.000 0.861 138 D CB -0.092 40.546 40.800 -0.271 0.000 0.926 138 D HN 0.448 nan 8.370 nan 0.000 0.520 139 L N 1.484 122.457 121.223 -0.416 0.000 2.525 139 L HA -0.029 4.320 4.340 0.016 0.000 0.278 139 L C 0.895 177.666 176.870 -0.166 0.000 1.218 139 L CA 0.573 55.227 54.840 -0.311 0.000 0.878 139 L CB 0.421 42.299 42.059 -0.303 0.000 1.127 139 L HN -0.311 nan 8.230 nan 0.000 0.492 140 K N 3.673 124.006 120.400 -0.112 0.000 2.203 140 K HA 0.452 4.781 4.320 0.016 0.000 0.251 140 K C -2.398 174.195 176.600 -0.012 0.000 0.944 140 K CA -2.104 54.156 56.287 -0.045 0.000 0.829 140 K CB 1.372 33.848 32.500 -0.039 0.000 1.125 140 K HN 0.173 nan 8.250 nan 0.000 0.430 141 P HA -0.028 nan 4.420 nan 0.000 0.261 141 P C 0.711 178.019 177.300 0.013 0.000 1.183 141 P CA 0.975 64.094 63.100 0.033 0.000 0.761 141 P CB 0.324 32.047 31.700 0.038 0.000 0.785 142 G N 1.865 110.673 108.800 0.014 0.000 2.259 142 G HA2 -0.145 3.824 3.960 0.016 0.000 0.217 142 G HA3 -0.145 3.824 3.960 0.016 0.000 0.217 142 G C 0.430 175.318 174.900 -0.021 0.000 1.001 142 G CA -0.032 45.067 45.100 -0.003 0.000 0.627 142 G HN 0.836 nan 8.290 nan 0.000 0.501 143 A N 0.393 123.193 122.820 -0.034 0.000 2.386 143 A HA 0.634 4.963 4.320 0.016 0.000 0.248 143 A C 0.325 177.857 177.584 -0.086 0.000 1.082 143 A CA 0.549 52.549 52.037 -0.061 0.000 0.789 143 A CB 0.289 19.231 19.000 -0.096 0.000 1.025 143 A HN 0.504 nan 8.150 nan 0.000 0.490 144 E N -0.668 119.483 120.200 -0.082 0.000 2.283 144 E HA 0.506 4.866 4.350 0.016 0.000 0.271 144 E C -0.956 175.568 176.600 -0.126 0.000 1.031 144 E CA -0.357 55.976 56.400 -0.112 0.000 0.868 144 E CB 1.887 31.532 29.700 -0.092 0.000 1.094 144 E HN 0.466 nan 8.360 nan 0.000 0.401 145 V N 2.368 122.156 119.914 -0.211 0.000 2.777 145 V HA 0.313 4.442 4.120 0.016 0.000 0.306 145 V C -1.644 174.333 176.094 -0.195 0.000 1.112 145 V CA -0.748 61.422 62.300 -0.216 0.000 0.917 145 V CB 1.738 33.224 31.823 -0.562 0.000 1.018 145 V HN 0.558 nan 8.190 nan 0.000 0.426 146 K N 6.782 127.115 120.400 -0.113 0.000 2.227 146 K HA 0.696 5.026 4.320 0.016 0.000 0.280 146 K C -1.154 175.406 176.600 -0.066 0.000 1.041 146 K CA -0.277 55.944 56.287 -0.110 0.000 0.905 146 K CB 1.407 33.856 32.500 -0.085 0.000 1.068 146 K HN 0.570 nan 8.250 nan 0.000 0.470 147 L N 1.603 122.794 121.223 -0.052 0.000 2.354 147 L HA 0.537 4.886 4.340 0.016 0.000 0.264 147 L C 0.147 177.040 176.870 0.039 0.000 1.008 147 L CA -0.836 54.007 54.840 0.005 0.000 0.819 147 L CB 2.249 44.322 42.059 0.023 0.000 1.339 147 L HN 0.733 nan 8.230 nan 0.000 0.420 148 T N -1.732 112.873 114.554 0.085 0.000 2.887 148 T HA 0.950 5.310 4.350 0.016 0.000 0.292 148 T C -0.056 174.732 174.700 0.146 0.000 1.087 148 T CA -0.151 62.043 62.100 0.157 0.000 1.009 148 T CB 2.166 71.105 68.868 0.119 0.000 1.203 148 T HN 1.237 nan 8.240 nan 0.000 0.518 149 G N 0.916 109.821 108.800 0.176 0.000 2.384 149 G HA2 0.203 4.172 3.960 0.016 0.000 0.204 149 G HA3 0.203 4.172 3.960 0.016 0.000 0.204 149 G C -3.263 171.726 174.900 0.148 0.000 1.237 149 G CA -0.497 44.675 45.100 0.119 0.000 1.060 149 G HN 0.851 nan 8.290 nan 0.000 0.514 150 P HA 0.566 nan 4.420 nan 0.000 0.274 150 P C -0.371 176.959 177.300 0.049 0.000 1.246 150 P CA -0.377 62.764 63.100 0.067 0.000 0.795 150 P CB 1.278 33.032 31.700 0.089 0.000 1.006 151 V N 0.017 119.950 119.914 0.032 0.000 2.735 151 V HA 0.856 4.985 4.120 0.016 0.000 0.310 151 V C 0.262 176.371 176.094 0.024 0.000 1.061 151 V CA 0.063 62.378 62.300 0.024 0.000 0.913 151 V CB 1.184 33.013 31.823 0.011 0.000 1.005 151 V HN 1.025 nan 8.190 nan 0.000 0.428 152 G N 3.337 112.154 108.800 0.029 0.000 2.742 152 G HA2 -0.002 3.967 3.960 0.016 0.000 0.686 152 G HA3 -0.002 3.967 3.960 0.016 0.000 0.686 152 G C -0.599 174.331 174.900 0.050 0.000 1.220 152 G CA -0.107 45.016 45.100 0.038 0.000 0.783 152 G HN 0.730 nan 8.290 nan 0.000 0.646 153 K N 0.158 120.594 120.400 0.059 0.000 2.567 153 K HA 0.163 4.492 4.320 0.016 0.000 0.218 153 K C 1.682 178.341 176.600 0.099 0.000 1.440 153 K CA 0.489 56.817 56.287 0.070 0.000 0.995 153 K CB 0.797 33.330 32.500 0.056 0.000 1.186 153 K HN 0.453 nan 8.250 nan 0.000 0.593 154 E N 1.114 121.375 120.200 0.101 0.000 2.085 154 E HA -0.112 4.248 4.350 0.016 0.000 0.194 154 E C 1.189 177.919 176.600 0.218 0.000 0.994 154 E CA 1.428 57.904 56.400 0.126 0.000 0.801 154 E CB 0.197 29.956 29.700 0.099 0.000 0.743 154 E HN 0.047 nan 8.360 nan 0.000 0.453 155 M N 0.815 120.562 119.600 0.246 0.000 2.493 155 M HA 0.222 4.712 4.480 0.016 0.000 0.244 155 M C -0.281 176.277 176.300 0.430 0.000 1.182 155 M CA -0.042 55.501 55.300 0.405 0.000 0.981 155 M CB -0.375 32.372 32.600 0.245 0.000 1.551 155 M HN 0.034 nan 8.290 nan 0.000 0.476 156 L N 0.621 122.015 121.223 0.285 0.000 2.467 156 L HA 0.191 4.540 4.340 0.016 0.000 0.270 156 L C 0.762 177.649 176.870 0.028 0.000 1.205 156 L CA 0.033 54.948 54.840 0.125 0.000 0.828 156 L CB 0.258 42.346 42.059 0.049 0.000 1.101 156 L HN 0.208 nan 8.230 nan 0.000 0.479 157 M N 2.468 121.843 119.600 -0.374 0.000 2.226 157 M HA 0.235 4.724 4.480 0.016 0.000 0.324 157 M C -2.140 173.979 176.300 -0.300 0.000 1.112 157 M CA -1.478 53.443 55.300 -0.631 0.000 1.176 157 M CB 0.319 32.382 32.600 -0.895 0.000 1.430 157 M HN 0.270 nan 8.290 nan 0.000 0.462 158 P HA 0.110 nan 4.420 nan 0.000 0.271 158 P C -0.498 176.670 177.300 -0.220 0.000 1.216 158 P CA 0.012 62.890 63.100 -0.370 0.000 0.776 158 P CB 0.497 31.711 31.700 -0.809 0.000 0.881 159 K N 0.586 120.905 120.400 -0.135 0.000 2.147 159 K HA -0.118 4.212 4.320 0.016 0.000 0.205 159 K C 0.656 177.276 176.600 0.033 0.000 1.049 159 K CA 0.970 57.233 56.287 -0.039 0.000 0.936 159 K CB -0.266 32.226 32.500 -0.013 0.000 0.722 159 K HN 0.541 nan 8.250 nan 0.000 0.446 160 D N 1.433 121.836 120.400 0.004 0.000 2.368 160 D HA -0.020 4.629 4.640 0.016 0.000 0.268 160 D C -1.704 174.660 176.300 0.106 0.000 1.298 160 D CA -1.774 52.263 54.000 0.061 0.000 0.938 160 D CB 1.112 41.973 40.800 0.102 0.000 1.101 160 D HN 0.012 nan 8.370 nan 0.000 0.509 161 P HA -0.046 nan 4.420 nan 0.000 0.230 161 P C -0.073 177.121 177.300 -0.177 0.000 1.158 161 P CA 0.687 63.761 63.100 -0.043 0.000 0.769 161 P CB 0.218 31.744 31.700 -0.290 0.000 0.807 162 N N -0.576 118.057 118.700 -0.111 0.000 2.214 162 N HA 0.246 4.995 4.740 0.016 0.000 0.214 162 N C 0.426 175.918 175.510 -0.028 0.000 1.132 162 N CA -0.318 52.629 53.050 -0.171 0.000 0.856 162 N CB 0.145 38.567 38.487 -0.108 0.000 1.020 162 N HN 0.060 nan 8.380 nan 0.000 0.509 163 A N 0.378 123.280 122.820 0.136 0.000 2.448 163 A HA 0.223 4.553 4.320 0.016 0.000 0.239 163 A C 0.375 178.166 177.584 0.344 0.000 1.080 163 A CA 0.303 52.523 52.037 0.306 0.000 0.779 163 A CB 0.189 19.409 19.000 0.367 0.000 1.026 163 A HN 0.139 nan 8.150 nan 0.000 0.499 164 T N 2.171 116.941 114.554 0.361 0.000 2.733 164 T HA 0.501 4.861 4.350 0.016 0.000 0.294 164 T C -0.202 174.754 174.700 0.426 0.000 0.956 164 T CA 0.269 62.578 62.100 0.348 0.000 0.987 164 T CB -0.120 68.902 68.868 0.257 0.000 0.920 164 T HN 0.386 nan 8.240 nan 0.000 0.470 165 I N 4.880 125.706 120.570 0.427 0.000 2.382 165 I HA 0.433 4.612 4.170 0.016 0.000 0.285 165 I C -0.327 175.980 176.117 0.316 0.000 1.007 165 I CA -0.701 60.837 61.300 0.397 0.000 1.142 165 I CB 1.296 39.477 38.000 0.302 0.000 1.289 165 I HN 0.450 nan 8.210 nan 0.000 0.453 166 I N 6.808 127.537 120.570 0.265 0.000 2.336 166 I HA 0.397 4.576 4.170 0.016 0.000 0.292 166 I C -0.259 175.848 176.117 -0.017 0.000 0.991 166 I CA -0.300 61.085 61.300 0.142 0.000 1.227 166 I CB 1.368 39.423 38.000 0.093 0.000 1.366 166 I HN 0.450 nan 8.210 nan 0.000 0.466 167 M N 7.580 127.059 119.600 -0.201 0.000 2.125 167 M HA 0.480 4.970 4.480 0.016 0.000 0.321 167 M C -1.158 174.838 176.300 -0.506 0.000 0.983 167 M CA -0.355 54.521 55.300 -0.707 0.000 0.934 167 M CB 1.606 33.505 32.600 -1.168 0.000 1.542 167 M HN 0.360 nan 8.290 nan 0.000 0.424 168 L N 3.289 124.293 121.223 -0.365 0.000 2.318 168 L HA 0.812 5.161 4.340 0.016 0.000 0.277 168 L C 0.219 177.164 176.870 0.125 0.000 1.008 168 L CA -0.609 54.175 54.840 -0.093 0.000 0.846 168 L CB 1.242 43.215 42.059 -0.144 0.000 1.220 168 L HN 0.790 nan 8.230 nan 0.000 0.423 169 G N 0.954 109.882 108.800 0.213 0.000 2.533 169 G HA2 0.757 4.726 3.960 0.016 0.000 0.304 169 G HA3 0.757 4.726 3.960 0.016 0.000 0.304 169 G C -0.834 174.169 174.900 0.171 0.000 1.263 169 G CA -0.472 44.809 45.100 0.301 0.000 0.964 169 G HN 0.374 nan 8.290 nan 0.000 0.479 170 T N -1.447 113.168 114.554 0.102 0.000 2.848 170 T HA 0.694 5.053 4.350 0.016 0.000 0.285 170 T C 1.015 175.765 174.700 0.084 0.000 0.995 170 T CA 0.406 62.548 62.100 0.071 0.000 0.970 170 T CB 1.362 70.220 68.868 -0.018 0.000 0.976 170 T HN 2.264 nan 8.240 nan 0.000 0.441 171 G N 3.150 112.022 108.800 0.121 0.000 2.651 171 G HA2 -0.401 3.568 3.960 0.016 0.000 0.315 171 G HA3 -0.401 3.568 3.960 0.016 0.000 0.315 171 G C 1.219 176.225 174.900 0.177 0.000 1.258 171 G CA 1.437 46.617 45.100 0.133 0.000 1.002 171 G HN 1.905 nan 8.290 nan 0.000 0.551 172 T N -0.709 113.958 114.554 0.189 0.000 3.077 172 T HA 0.231 4.590 4.350 0.016 0.000 0.269 172 T C 2.248 177.077 174.700 0.215 0.000 1.146 172 T CA 1.561 63.801 62.100 0.234 0.000 1.091 172 T CB -0.409 68.621 68.868 0.270 0.000 0.892 172 T HN 1.729 nan 8.240 nan 0.000 0.533 173 G N 0.944 109.842 108.800 0.162 0.000 2.679 173 G HA2 0.033 4.002 3.960 0.016 0.000 0.212 173 G HA3 0.033 4.002 3.960 0.016 0.000 0.212 173 G C 1.189 176.092 174.900 0.006 0.000 1.137 173 G CA 0.160 45.303 45.100 0.071 0.000 0.787 173 G HN 0.518 nan 8.290 nan 0.000 0.534 174 I N 1.583 122.251 120.570 0.163 0.000 2.567 174 I HA 0.003 4.183 4.170 0.016 0.000 0.257 174 I C 2.785 178.927 176.117 0.042 0.000 1.184 174 I CA 0.570 62.023 61.300 0.255 0.000 1.451 174 I CB -0.332 37.943 38.000 0.458 0.000 1.089 174 I HN 0.180 nan 8.210 nan 0.000 0.441 175 A N 2.034 124.848 122.820 -0.011 0.000 1.881 175 A HA -0.197 4.133 4.320 0.016 0.000 0.219 175 A C 0.082 177.520 177.584 -0.242 0.000 1.215 175 A CA 2.535 54.525 52.037 -0.078 0.000 0.648 175 A CB -2.438 16.551 19.000 -0.018 0.000 0.832 175 A HN 0.441 nan 8.150 nan 0.000 0.455 176 P HA -0.070 nan 4.420 nan 0.000 0.223 176 P C 0.890 177.790 177.300 -0.668 0.000 1.151 176 P CA 0.806 63.560 63.100 -0.577 0.000 0.787 176 P CB -0.204 31.034 31.700 -0.769 0.000 0.788 177 F N 0.385 120.107 119.950 -0.381 0.000 2.367 177 F HA 0.122 4.657 4.527 0.014 0.000 0.298 177 F C 2.744 178.494 175.800 -0.083 0.000 1.094 177 F CA 0.173 57.947 58.000 -0.377 0.000 1.409 177 F CB -1.290 37.571 39.000 -0.232 0.000 1.064 177 F HN -0.143 nan 8.300 nan 0.000 0.528 178 R N -0.104 120.482 120.500 0.143 0.000 2.096 178 R HA -0.145 4.205 4.340 0.016 0.000 0.235 178 R C 2.507 178.901 176.300 0.157 0.000 1.127 178 R CA 1.450 57.667 56.100 0.194 0.000 0.968 178 R CB -0.432 29.811 30.300 -0.095 0.000 0.861 178 R HN 0.208 nan 8.270 nan 0.000 0.440 179 S N -0.147 115.578 115.700 0.041 0.000 2.351 179 S HA -0.140 4.339 4.470 0.016 0.000 0.220 179 S C 1.723 176.469 174.600 0.243 0.000 1.035 179 S CA 1.275 59.530 58.200 0.092 0.000 1.031 179 S CB -0.318 62.923 63.200 0.069 0.000 0.928 179 S HN 0.347 nan 8.310 nan 0.000 0.433 180 F N 1.739 121.673 119.950 -0.025 0.000 2.069 180 F HA -0.007 4.530 4.527 0.017 0.000 0.298 180 F C 2.210 177.927 175.800 -0.137 0.000 1.113 180 F CA 0.721 58.651 58.000 -0.118 0.000 1.214 180 F CB -1.281 37.631 39.000 -0.147 0.000 0.978 180 F HN 0.209 nan 8.300 nan 0.000 0.474 181 L N -2.453 118.864 121.223 0.156 0.000 2.083 181 L HA -0.223 4.127 4.340 0.016 0.000 0.209 181 L C 2.353 179.202 176.870 -0.034 0.000 1.083 181 L CA 1.056 55.880 54.840 -0.027 0.000 0.752 181 L CB -0.780 41.280 42.059 0.002 0.000 0.899 181 L HN 0.140 nan 8.230 nan 0.000 0.433 182 W N 0.861 122.099 121.300 -0.103 0.000 2.358 182 W HA -0.215 4.455 4.660 0.015 0.000 0.303 182 W C 2.793 179.323 176.519 0.018 0.000 1.208 182 W CA 1.688 59.002 57.345 -0.051 0.000 1.274 182 W CB -0.192 29.312 29.460 0.073 0.000 1.138 182 W HN 0.059 nan 8.180 nan 0.000 0.515 183 K N -0.259 120.269 120.400 0.214 0.000 2.057 183 K HA -0.209 4.121 4.320 0.016 0.000 0.207 183 K C 1.941 178.575 176.600 0.056 0.000 1.049 183 K CA 1.878 58.243 56.287 0.131 0.000 0.931 183 K CB -0.390 32.064 32.500 -0.077 0.000 0.714 183 K HN 0.079 nan 8.250 nan 0.000 0.440 184 M N -0.751 118.736 119.600 -0.188 0.000 2.132 184 M HA -0.077 4.412 4.480 0.016 0.000 0.263 184 M C 1.125 177.093 176.300 -0.552 0.000 1.065 184 M CA 1.601 56.605 55.300 -0.493 0.000 1.122 184 M CB 0.084 31.925 32.600 -1.266 0.000 1.365 184 M HN 0.108 nan 8.290 nan 0.000 0.411 185 F N -3.272 116.622 119.950 -0.092 0.000 2.752 185 F HA 0.212 4.748 4.527 0.015 0.000 0.310 185 F C 1.143 176.952 175.800 0.014 0.000 1.097 185 F CA -0.109 57.816 58.000 -0.124 0.000 1.238 185 F CB 0.279 39.077 39.000 -0.338 0.000 1.061 185 F HN -0.064 nan 8.300 nan 0.000 0.591 186 F N 0.574 120.507 119.950 -0.028 0.000 2.682 186 F HA 0.326 4.862 4.527 0.016 0.000 0.308 186 F C 0.334 176.093 175.800 -0.069 0.000 1.093 186 F CA -0.528 57.367 58.000 -0.175 0.000 1.244 186 F CB -0.269 38.367 39.000 -0.606 0.000 1.052 186 F HN -0.124 nan 8.300 nan 0.000 0.573 187 E N 0.163 120.486 120.200 0.205 0.000 2.312 187 E HA 0.350 4.710 4.350 0.016 0.000 0.267 187 E C -0.450 176.167 176.600 0.028 0.000 0.894 187 E CA -0.982 55.482 56.400 0.107 0.000 0.773 187 E CB 2.000 31.813 29.700 0.189 0.000 1.241 187 E HN -0.256 nan 8.360 nan 0.000 0.432 188 K N 2.410 122.729 120.400 -0.134 0.000 2.240 188 K HA 0.381 4.710 4.320 0.016 0.000 0.271 188 K C -0.749 175.633 176.600 -0.363 0.000 1.018 188 K CA -0.407 55.800 56.287 -0.134 0.000 0.874 188 K CB 0.870 33.321 32.500 -0.081 0.000 1.098 188 K HN 0.498 nan 8.250 nan 0.000 0.458 189 H N 1.391 120.510 119.070 0.083 0.000 2.572 189 H HA 0.153 4.718 4.556 0.016 0.000 0.359 189 H C 0.289 175.658 175.328 0.068 0.000 1.134 189 H CA -0.544 55.555 56.048 0.084 0.000 1.187 189 H CB 2.040 31.882 29.762 0.134 0.000 1.597 189 H HN 0.485 nan 8.280 nan 0.000 0.524 190 D N 0.561 121.063 120.400 0.170 0.000 2.144 190 D HA -0.107 4.542 4.640 0.016 0.000 0.199 190 D C 0.274 176.638 176.300 0.107 0.000 0.984 190 D CA 1.366 55.428 54.000 0.104 0.000 0.834 190 D CB 0.314 41.161 40.800 0.078 0.000 0.955 190 D HN 0.559 nan 8.370 nan 0.000 0.465 191 D N -1.455 119.032 120.400 0.146 0.000 2.501 191 D HA 0.036 4.685 4.640 0.016 0.000 0.224 191 D C -0.416 175.990 176.300 0.176 0.000 1.202 191 D CA -0.329 53.741 54.000 0.117 0.000 0.829 191 D CB 0.657 41.508 40.800 0.085 0.000 1.023 191 D HN 0.189 nan 8.370 nan 0.000 0.499 192 Y N 1.282 121.613 120.300 0.051 0.000 2.399 192 Y HA 0.376 4.935 4.550 0.016 0.000 0.327 192 Y C -1.632 174.306 175.900 0.062 0.000 1.111 192 Y CA -1.049 57.064 58.100 0.021 0.000 1.047 192 Y CB 1.675 40.099 38.460 -0.059 0.000 1.259 192 Y HN -0.324 nan 8.280 nan 0.000 0.434 193 K N 6.591 126.687 120.400 -0.506 0.000 2.613 193 K HA 0.375 4.705 4.320 0.016 0.000 0.248 193 K C -2.133 174.141 176.600 -0.543 0.000 0.959 193 K CA -0.458 55.609 56.287 -0.366 0.000 0.855 193 K CB 0.502 32.908 32.500 -0.157 0.000 1.143 193 K HN 0.483 nan 8.250 nan 0.000 0.437 194 F N 3.948 123.520 119.950 -0.630 0.000 2.456 194 F HA 0.336 4.873 4.527 0.016 0.000 0.358 194 F C 0.529 176.207 175.800 -0.202 0.000 1.095 194 F CA 0.303 58.031 58.000 -0.454 0.000 1.216 194 F CB 0.668 39.456 39.000 -0.355 0.000 1.125 194 F HN 0.776 nan 8.300 nan 0.000 0.549 195 N N 2.866 121.035 118.700 -0.885 0.000 2.184 195 N HA 0.155 4.905 4.740 0.016 0.000 0.234 195 N C 0.522 175.573 175.510 -0.764 0.000 1.282 195 N CA -0.036 52.644 53.050 -0.616 0.000 0.877 195 N CB 0.514 38.801 38.487 -0.333 0.000 1.184 195 N HN 0.817 nan 8.380 nan 0.000 0.510 196 G N 0.682 108.596 108.800 -1.477 0.000 2.829 196 G HA2 0.427 4.396 3.960 0.016 0.000 0.173 196 G HA3 0.427 4.396 3.960 0.016 0.000 0.173 196 G C -0.784 173.983 174.900 -0.223 0.000 1.476 196 G CA -0.167 44.536 45.100 -0.663 0.000 1.072 196 G HN 0.084 nan 8.290 nan 0.000 0.577 197 L N -0.130 121.206 121.223 0.188 0.000 2.376 197 L HA 0.781 5.131 4.340 0.016 0.000 0.275 197 L C -0.089 177.094 176.870 0.522 0.000 0.987 197 L CA -0.622 54.409 54.840 0.318 0.000 0.828 197 L CB 1.526 43.684 42.059 0.165 0.000 1.249 197 L HN 0.645 nan 8.230 nan 0.000 0.409 198 A N 4.573 127.737 122.820 0.573 0.000 2.304 198 A HA 0.709 5.039 4.320 0.016 0.000 0.323 198 A C -1.867 175.985 177.584 0.447 0.000 1.195 198 A CA -0.419 51.914 52.037 0.493 0.000 0.826 198 A CB 0.719 20.000 19.000 0.468 0.000 1.184 198 A HN 0.740 nan 8.150 nan 0.000 0.496 199 W N 4.185 125.542 121.300 0.095 0.000 2.587 199 W HA 0.540 5.211 4.660 0.018 0.000 0.324 199 W C -2.253 174.147 176.519 -0.198 0.000 1.008 199 W CA -1.526 55.739 57.345 -0.133 0.000 1.265 199 W CB 1.538 30.930 29.460 -0.112 0.000 1.328 199 W HN 0.559 nan 8.180 nan 0.000 0.432 200 L N 6.544 127.773 121.223 0.011 0.000 2.295 200 L HA 0.653 5.003 4.340 0.016 0.000 0.285 200 L C -1.555 175.067 176.870 -0.413 0.000 1.035 200 L CA -0.235 54.493 54.840 -0.187 0.000 0.806 200 L CB 0.708 42.646 42.059 -0.202 0.000 1.214 200 L HN 0.183 nan 8.230 nan 0.000 0.426 201 F N 5.816 125.606 119.950 -0.266 0.000 2.467 201 F HA 0.602 5.140 4.527 0.017 0.000 0.336 201 F C -0.558 175.191 175.800 -0.085 0.000 1.123 201 F CA -0.547 57.330 58.000 -0.205 0.000 0.964 201 F CB 1.864 40.725 39.000 -0.232 0.000 1.136 201 F HN 0.338 nan 8.300 nan 0.000 0.447 202 L N 3.346 124.669 121.223 0.168 0.000 2.404 202 L HA 0.764 5.113 4.340 0.016 0.000 0.272 202 L C -0.389 176.668 176.870 0.310 0.000 0.980 202 L CA -0.275 54.721 54.840 0.261 0.000 0.836 202 L CB 1.588 43.858 42.059 0.352 0.000 1.238 202 L HN 0.594 nan 8.230 nan 0.000 0.408 203 G N 5.066 114.010 108.800 0.239 0.000 2.327 203 G HA2 0.573 4.542 3.960 0.016 0.000 0.302 203 G HA3 0.573 4.542 3.960 0.016 0.000 0.302 203 G C -0.776 174.236 174.900 0.187 0.000 1.113 203 G CA -0.013 45.214 45.100 0.213 0.000 0.921 203 G HN 0.866 nan 8.290 nan 0.000 0.425 204 V N 0.690 120.715 119.914 0.185 0.000 3.141 204 V HA 0.735 4.864 4.120 0.016 0.000 0.312 204 V C -2.091 174.075 176.094 0.120 0.000 1.157 204 V CA -2.107 60.274 62.300 0.136 0.000 1.041 204 V CB 2.375 34.267 31.823 0.115 0.000 1.071 204 V HN 0.383 nan 8.190 nan 0.000 0.441 205 P HA 0.114 nan 4.420 nan 0.000 0.220 205 P C 0.533 177.866 177.300 0.055 0.000 1.154 205 P CA 1.415 64.567 63.100 0.087 0.000 0.830 205 P CB 0.290 32.035 31.700 0.076 0.000 0.803 206 T N -5.285 109.287 114.554 0.030 0.000 2.841 206 T HA 0.403 4.762 4.350 0.016 0.000 0.296 206 T C 0.911 175.595 174.700 -0.027 0.000 1.166 206 T CA -0.413 61.690 62.100 0.005 0.000 1.007 206 T CB 1.212 70.079 68.868 -0.001 0.000 1.253 206 T HN -0.304 nan 8.240 nan 0.000 0.511 207 S N 0.525 116.200 115.700 -0.042 0.000 2.447 207 S HA -0.048 4.431 4.470 0.016 0.000 0.233 207 S C 2.017 176.566 174.600 -0.085 0.000 1.006 207 S CA 1.327 59.479 58.200 -0.080 0.000 0.957 207 S CB -0.541 62.619 63.200 -0.067 0.000 0.773 207 S HN 0.903 nan 8.310 nan 0.000 0.507 208 S N 0.335 115.997 115.700 -0.063 0.000 2.603 208 S HA 0.144 4.624 4.470 0.016 0.000 0.220 208 S C 1.079 175.633 174.600 -0.077 0.000 0.967 208 S CA 0.074 58.233 58.200 -0.069 0.000 0.920 208 S CB 0.051 63.218 63.200 -0.055 0.000 0.773 208 S HN 0.275 nan 8.310 nan 0.000 0.529 209 S N 0.981 116.643 115.700 -0.063 0.000 2.593 209 S HA 0.386 4.865 4.470 0.016 0.000 0.236 209 S C 0.152 174.720 174.600 -0.052 0.000 0.991 209 S CA -0.480 57.691 58.200 -0.049 0.000 0.963 209 S CB -0.128 63.069 63.200 -0.006 0.000 0.865 209 S HN 0.414 nan 8.310 nan 0.000 0.488 210 L N 3.182 124.345 121.223 -0.100 0.000 2.415 210 L HA 0.231 4.580 4.340 0.016 0.000 0.269 210 L C -0.204 176.631 176.870 -0.058 0.000 1.244 210 L CA -0.135 54.634 54.840 -0.119 0.000 1.113 210 L CB -0.256 41.606 42.059 -0.329 0.000 1.352 210 L HN 0.194 nan 8.230 nan 0.000 0.433 211 L N 4.123 125.346 121.223 -0.000 0.000 2.559 211 L HA -0.061 4.289 4.340 0.016 0.000 0.274 211 L C 0.486 177.347 176.870 -0.015 0.000 1.205 211 L CA -0.095 54.648 54.840 -0.161 0.000 0.907 211 L CB -0.389 41.641 42.059 -0.050 0.000 1.153 211 L HN 0.562 nan 8.230 nan 0.000 0.490 212 Y N 0.513 120.755 120.300 -0.097 0.000 4.538 212 Y HA -0.364 4.195 4.550 0.015 0.000 0.225 212 Y C 1.803 177.420 175.900 -0.472 0.000 1.074 212 Y CA 1.167 59.061 58.100 -0.344 0.000 1.942 212 Y CB -1.846 36.286 38.460 -0.547 0.000 1.618 212 Y HN 0.639 nan 8.280 nan 0.000 0.642 213 K N 1.189 121.599 120.400 0.017 0.000 2.074 213 K HA -0.315 4.014 4.320 0.016 0.000 0.209 213 K C 1.961 178.642 176.600 0.134 0.000 1.048 213 K CA 2.121 58.535 56.287 0.212 0.000 0.926 213 K CB -0.151 32.398 32.500 0.082 0.000 0.713 213 K HN 0.616 nan 8.250 nan 0.000 0.444 214 E N 0.495 120.717 120.200 0.036 0.000 2.153 214 E HA -0.212 4.147 4.350 0.016 0.000 0.194 214 E C 1.567 178.216 176.600 0.081 0.000 0.988 214 E CA 1.583 58.016 56.400 0.055 0.000 0.811 214 E CB 0.091 29.802 29.700 0.019 0.000 0.746 214 E HN 0.447 nan 8.360 nan 0.000 0.466 215 E N -0.626 119.587 120.200 0.021 0.000 2.046 215 E HA -0.134 4.225 4.350 0.016 0.000 0.190 215 E C 1.787 178.461 176.600 0.123 0.000 0.982 215 E CA 1.008 57.461 56.400 0.089 0.000 0.800 215 E CB -0.154 29.552 29.700 0.009 0.000 0.756 215 E HN 0.336 nan 8.360 nan 0.000 0.449 216 F N 1.648 121.745 119.950 0.243 0.000 2.234 216 F HA -0.100 4.436 4.527 0.015 0.000 0.299 216 F C 2.279 178.242 175.800 0.271 0.000 1.087 216 F CA 0.761 58.925 58.000 0.273 0.000 1.340 216 F CB -0.459 38.782 39.000 0.401 0.000 1.031 216 F HN -0.056 nan 8.300 nan 0.000 0.500 217 E N 0.617 121.037 120.200 0.368 0.000 2.150 217 E HA -0.148 4.212 4.350 0.016 0.000 0.193 217 E C 2.071 178.780 176.600 0.181 0.000 0.985 217 E CA 0.812 57.358 56.400 0.244 0.000 0.814 217 E CB -0.273 29.538 29.700 0.186 0.000 0.752 217 E HN 0.428 nan 8.360 nan 0.000 0.466 218 K N 0.027 120.542 120.400 0.191 0.000 2.103 218 K HA 0.022 4.351 4.320 0.016 0.000 0.204 218 K C 2.264 178.972 176.600 0.179 0.000 1.052 218 K CA 0.950 57.345 56.287 0.180 0.000 0.945 218 K CB -0.068 32.568 32.500 0.227 0.000 0.722 218 K HN 0.077 nan 8.250 nan 0.000 0.443 219 M N 0.609 120.289 119.600 0.134 0.000 2.117 219 M HA -0.168 4.322 4.480 0.016 0.000 0.262 219 M C 2.184 178.423 176.300 -0.102 0.000 1.065 219 M CA 1.350 56.583 55.300 -0.112 0.000 1.114 219 M CB -0.140 32.197 32.600 -0.439 0.000 1.361 219 M HN -0.102 nan 8.290 nan 0.000 0.408 220 K N 0.962 121.444 120.400 0.137 0.000 2.057 220 K HA -0.178 4.151 4.320 0.016 0.000 0.207 220 K C 1.655 178.260 176.600 0.008 0.000 1.049 220 K CA 1.688 58.047 56.287 0.120 0.000 0.931 220 K CB -0.271 32.293 32.500 0.107 0.000 0.714 220 K HN 0.355 nan 8.250 nan 0.000 0.440 221 E N 0.244 120.461 120.200 0.029 0.000 2.110 221 E HA -0.180 4.180 4.350 0.016 0.000 0.193 221 E C 1.606 178.206 176.600 0.000 0.000 0.988 221 E CA 1.308 57.716 56.400 0.015 0.000 0.804 221 E CB 0.081 29.799 29.700 0.030 0.000 0.745 221 E HN 0.228 nan 8.360 nan 0.000 0.458 222 K N -0.572 119.825 120.400 -0.005 0.000 2.057 222 K HA -0.022 4.307 4.320 0.016 0.000 0.206 222 K C 0.519 177.107 176.600 -0.019 0.000 1.050 222 K CA 1.078 57.367 56.287 0.004 0.000 0.935 222 K CB 0.241 32.763 32.500 0.037 0.000 0.715 222 K HN 0.056 nan 8.250 nan 0.000 0.439 223 A N 1.503 124.262 122.820 -0.101 0.000 3.258 223 A HA 0.255 4.585 4.320 0.016 0.000 0.318 223 A C -2.188 175.350 177.584 -0.076 0.000 0.990 223 A CA -1.084 50.903 52.037 -0.083 0.000 0.885 223 A CB 0.477 19.359 19.000 -0.197 0.000 1.090 223 A HN -0.054 nan 8.150 nan 0.000 0.479 224 P HA -0.132 nan 4.420 nan 0.000 0.219 224 P C 0.327 177.594 177.300 -0.057 0.000 1.146 224 P CA 1.259 64.326 63.100 -0.055 0.000 0.808 224 P CB 0.325 31.997 31.700 -0.047 0.000 0.779 225 D N -1.217 119.167 120.400 -0.027 0.000 2.350 225 D HA 0.034 4.684 4.640 0.016 0.000 0.213 225 D C 0.764 177.069 176.300 0.009 0.000 1.031 225 D CA 0.454 54.437 54.000 -0.028 0.000 0.861 225 D CB -0.229 40.558 40.800 -0.022 0.000 0.926 225 D HN 0.261 nan 8.370 nan 0.000 0.520 226 N N -0.707 118.037 118.700 0.073 0.000 2.171 226 N HA 0.088 4.838 4.740 0.016 0.000 0.212 226 N C -0.732 174.984 175.510 0.344 0.000 1.184 226 N CA -0.175 53.008 53.050 0.221 0.000 0.888 226 N CB 0.980 39.702 38.487 0.391 0.000 1.038 226 N HN -0.069 nan 8.380 nan 0.000 0.517 227 F N 1.253 121.151 119.950 -0.086 0.000 2.573 227 F HA 0.500 5.036 4.527 0.015 0.000 0.316 227 F C -1.241 174.408 175.800 -0.251 0.000 1.148 227 F CA -1.050 56.860 58.000 -0.150 0.000 0.940 227 F CB 1.121 39.873 39.000 -0.414 0.000 1.214 227 F HN -0.284 nan 8.300 nan 0.000 0.448 228 R N 4.912 125.017 120.500 -0.657 0.000 2.711 228 R HA 0.826 5.176 4.340 0.016 0.000 0.284 228 R C -1.899 173.775 176.300 -1.043 0.000 0.968 228 R CA -1.296 54.249 56.100 -0.924 0.000 0.924 228 R CB 2.571 32.076 30.300 -1.325 0.000 1.162 228 R HN 0.612 nan 8.270 nan 0.000 0.465 229 L N 1.101 121.793 121.223 -0.886 0.000 2.436 229 L HA 0.523 4.872 4.340 0.016 0.000 0.268 229 L C -1.707 174.756 176.870 -0.679 0.000 0.974 229 L CA -0.182 54.143 54.840 -0.858 0.000 0.826 229 L CB 2.256 43.753 42.059 -0.936 0.000 1.291 229 L HN 0.558 nan 8.230 nan 0.000 0.406 230 D N 4.228 124.185 120.400 -0.739 0.000 2.964 230 D HA 0.402 5.051 4.640 0.016 0.000 0.234 230 D C -1.429 174.614 176.300 -0.428 0.000 1.223 230 D CA 0.043 53.746 54.000 -0.496 0.000 0.889 230 D CB 1.875 42.412 40.800 -0.439 0.000 1.609 230 D HN 0.238 nan 8.370 nan 0.000 0.523 231 F N 0.940 120.930 119.950 0.066 0.000 2.458 231 F HA 0.586 5.122 4.527 0.014 0.000 0.330 231 F C 0.611 176.501 175.800 0.149 0.000 1.082 231 F CA -0.961 57.105 58.000 0.110 0.000 0.995 231 F CB 1.813 40.871 39.000 0.097 0.000 1.170 231 F HN 0.265 nan 8.300 nan 0.000 0.478 232 A N 2.453 125.494 122.820 0.368 0.000 2.536 232 A HA 0.610 4.939 4.320 0.016 0.000 0.329 232 A C -1.182 176.540 177.584 0.229 0.000 1.321 232 A CA -0.521 51.679 52.037 0.272 0.000 0.804 232 A CB 0.048 19.204 19.000 0.261 0.000 1.126 232 A HN 0.498 nan 8.150 nan 0.000 0.480 233 V N 3.703 123.721 119.914 0.174 0.000 2.222 233 V HA 0.040 4.169 4.120 0.016 0.000 0.253 233 V C 1.812 177.962 176.094 0.093 0.000 1.210 233 V CA 0.649 63.019 62.300 0.116 0.000 1.079 233 V CB -0.486 31.378 31.823 0.068 0.000 1.265 233 V HN 1.107 nan 8.190 nan 0.000 0.494 234 S N 4.577 120.352 115.700 0.126 0.000 2.399 234 S HA -0.299 4.180 4.470 0.016 0.000 0.235 234 S C 1.583 176.198 174.600 0.025 0.000 1.063 234 S CA 1.661 59.918 58.200 0.095 0.000 1.070 234 S CB -0.341 63.014 63.200 0.257 0.000 0.904 234 S HN 0.754 nan 8.310 nan 0.000 0.456 235 R N 0.853 121.379 120.500 0.043 0.000 2.359 235 R HA 0.317 4.666 4.340 0.016 0.000 0.231 235 R C 1.029 177.335 176.300 0.010 0.000 0.913 235 R CA 0.491 56.603 56.100 0.020 0.000 1.075 235 R CB 0.025 30.343 30.300 0.031 0.000 1.087 235 R HN 0.647 nan 8.270 nan 0.000 0.515 236 E N 0.010 120.217 120.200 0.013 0.000 2.568 236 E HA 0.081 4.441 4.350 0.016 0.000 0.220 236 E C -0.216 176.390 176.600 0.009 0.000 0.869 236 E CA 0.073 56.478 56.400 0.009 0.000 1.268 236 E CB 0.939 30.645 29.700 0.011 0.000 1.252 236 E HN 0.195 nan 8.360 nan 0.000 0.606 237 Q N 1.018 120.825 119.800 0.011 0.000 2.365 237 Q HA 0.423 4.772 4.340 0.016 0.000 0.269 237 Q C -0.708 175.284 176.000 -0.013 0.000 1.061 237 Q CA -0.553 55.258 55.803 0.013 0.000 0.816 237 Q CB 2.358 31.122 28.738 0.043 0.000 1.325 237 Q HN -0.019 nan 8.270 nan 0.000 0.446 238 T N -1.472 113.074 114.554 -0.014 0.000 2.906 238 T HA 0.496 4.856 4.350 0.016 0.000 0.295 238 T C -0.327 174.360 174.700 -0.022 0.000 1.061 238 T CA -1.112 60.968 62.100 -0.033 0.000 1.000 238 T CB 1.137 69.986 68.868 -0.033 0.000 1.103 238 T HN 0.648 nan 8.240 nan 0.000 0.486 239 N N 0.930 119.611 118.700 -0.032 0.000 2.405 239 N HA 0.222 4.971 4.740 0.016 0.000 0.269 239 N C 0.828 176.324 175.510 -0.023 0.000 1.249 239 N CA -0.628 52.408 53.050 -0.023 0.000 0.974 239 N CB 0.084 38.555 38.487 -0.027 0.000 1.204 239 N HN 0.726 nan 8.380 nan 0.000 0.565 240 E N -0.058 120.129 120.200 -0.021 0.000 2.136 240 E HA -0.282 4.077 4.350 0.016 0.000 0.208 240 E C 1.136 177.723 176.600 -0.021 0.000 1.035 240 E CA 1.930 58.318 56.400 -0.020 0.000 0.838 240 E CB -0.193 29.494 29.700 -0.021 0.000 0.748 240 E HN 0.731 nan 8.360 nan 0.000 0.459 241 K N -0.170 120.215 120.400 -0.024 0.000 2.555 241 K HA -0.044 4.286 4.320 0.016 0.000 0.193 241 K C 0.609 177.193 176.600 -0.027 0.000 1.032 241 K CA 0.683 56.955 56.287 -0.025 0.000 1.004 241 K CB -0.212 32.272 32.500 -0.027 0.000 0.804 241 K HN 0.289 nan 8.250 nan 0.000 0.496 242 G N 1.558 110.341 108.800 -0.028 0.000 2.176 242 G HA2 -0.273 3.696 3.960 0.016 0.000 0.252 242 G HA3 -0.273 3.696 3.960 0.016 0.000 0.252 242 G C -0.627 174.246 174.900 -0.045 0.000 1.024 242 G CA 0.356 45.437 45.100 -0.031 0.000 0.755 242 G HN 0.532 nan 8.290 nan 0.000 0.507 243 E N -0.202 119.965 120.200 -0.054 0.000 2.319 243 E HA 0.392 4.751 4.350 0.016 0.000 0.268 243 E C 0.546 177.075 176.600 -0.119 0.000 1.050 243 E CA -0.675 55.676 56.400 -0.082 0.000 0.878 243 E CB 0.961 30.616 29.700 -0.075 0.000 1.066 243 E HN 0.236 nan 8.360 nan 0.000 0.406 244 K N 1.759 122.041 120.400 -0.197 0.000 2.447 244 K HA -0.014 4.316 4.320 0.016 0.000 0.281 244 K C -0.036 176.362 176.600 -0.337 0.000 1.031 244 K CA -0.132 55.976 56.287 -0.299 0.000 1.019 244 K CB 0.348 32.553 32.500 -0.490 0.000 0.918 244 K HN 0.257 nan 8.250 nan 0.000 0.476 245 M N 6.144 125.636 119.600 -0.180 0.000 3.070 245 M HA 0.070 4.560 4.480 0.016 0.000 0.275 245 M C -1.379 174.948 176.300 0.046 0.000 1.510 245 M CA 0.204 55.473 55.300 -0.051 0.000 1.608 245 M CB -0.658 31.962 32.600 0.034 0.000 1.266 245 M HN 0.307 nan 8.290 nan 0.000 0.514 246 Y N 1.424 121.749 120.300 0.041 0.000 2.298 246 Y HA 0.175 4.729 4.550 0.007 0.000 0.329 246 Y C 1.583 177.508 175.900 0.043 0.000 1.293 246 Y CA -0.898 57.225 58.100 0.040 0.000 1.388 246 Y CB 0.317 38.788 38.460 0.017 0.000 1.309 246 Y HN 0.548 nan 8.280 nan 0.000 0.544 247 I N 0.992 121.709 120.570 0.244 0.000 2.194 247 I HA -0.363 3.816 4.170 0.016 0.000 0.246 247 I C 2.273 178.401 176.117 0.018 0.000 1.093 247 I CA 1.705 63.076 61.300 0.119 0.000 1.355 247 I CB -0.179 37.860 38.000 0.064 0.000 1.046 247 I HN 0.752 nan 8.210 nan 0.000 0.413 248 Q N -0.294 119.521 119.800 0.026 0.000 2.224 248 Q HA -0.176 4.174 4.340 0.016 0.000 0.203 248 Q C 1.823 177.819 176.000 -0.005 0.000 0.970 248 Q CA 2.118 57.900 55.803 -0.034 0.000 0.865 248 Q CB -1.146 27.583 28.738 -0.015 0.000 0.922 248 Q HN 0.426 nan 8.270 nan 0.000 0.445 249 T N 1.405 115.999 114.554 0.066 0.000 2.777 249 T HA -0.114 4.246 4.350 0.016 0.000 0.266 249 T C 1.816 176.544 174.700 0.048 0.000 1.040 249 T CA 1.620 63.746 62.100 0.044 0.000 1.141 249 T CB -0.141 68.754 68.868 0.045 0.000 0.868 249 T HN 0.346 nan 8.240 nan 0.000 0.444 250 R N 1.153 121.711 120.500 0.095 0.000 2.090 250 R HA 0.172 4.522 4.340 0.016 0.000 0.228 250 R C 2.255 178.673 176.300 0.196 0.000 1.110 250 R CA 1.249 57.455 56.100 0.176 0.000 0.973 250 R CB -0.567 29.905 30.300 0.287 0.000 0.869 250 R HN 0.352 nan 8.270 nan 0.000 0.440 251 M N -0.046 119.537 119.600 -0.028 0.000 2.149 251 M HA -0.098 4.391 4.480 0.016 0.000 0.261 251 M C 2.280 178.576 176.300 -0.006 0.000 1.064 251 M CA 1.902 57.079 55.300 -0.205 0.000 1.102 251 M CB -0.371 31.939 32.600 -0.484 0.000 1.369 251 M HN 0.343 nan 8.290 nan 0.000 0.408 252 A N -0.141 122.665 122.820 -0.024 0.000 1.972 252 A HA -0.243 4.087 4.320 0.016 0.000 0.219 252 A C 2.026 179.599 177.584 -0.019 0.000 1.169 252 A CA 1.796 53.818 52.037 -0.025 0.000 0.635 252 A CB -0.857 18.119 19.000 -0.041 0.000 0.810 252 A HN 0.621 nan 8.150 nan 0.000 0.446 253 Q N -2.022 117.750 119.800 -0.047 0.000 2.364 253 Q HA -0.156 4.193 4.340 0.016 0.000 0.209 253 Q C 0.122 175.960 176.000 -0.270 0.000 0.977 253 Q CA 1.270 56.959 55.803 -0.188 0.000 0.885 253 Q CB -0.093 28.482 28.738 -0.273 0.000 0.941 253 Q HN 0.788 nan 8.270 nan 0.000 0.464 254 Y N -1.773 118.597 120.300 0.118 0.000 2.706 254 Y HA 0.413 4.972 4.550 0.015 0.000 0.255 254 Y C 1.312 177.294 175.900 0.138 0.000 1.163 254 Y CA -0.040 58.173 58.100 0.188 0.000 1.174 254 Y CB 0.144 38.794 38.460 0.316 0.000 1.200 254 Y HN 0.150 nan 8.280 nan 0.000 0.544 255 A N -0.129 122.803 122.820 0.187 0.000 1.917 255 A HA -0.182 4.147 4.320 0.016 0.000 0.219 255 A C 2.164 179.864 177.584 0.193 0.000 1.182 255 A CA 2.500 54.615 52.037 0.130 0.000 0.633 255 A CB -0.877 18.141 19.000 0.030 0.000 0.819 255 A HN 0.254 nan 8.150 nan 0.000 0.448 256 V N -0.360 119.666 119.914 0.186 0.000 2.307 256 V HA -0.253 3.876 4.120 0.016 0.000 0.245 256 V C 2.486 178.737 176.094 0.261 0.000 1.045 256 V CA 2.298 64.723 62.300 0.208 0.000 1.024 256 V CB -0.797 31.119 31.823 0.155 0.000 0.651 256 V HN 0.766 nan 8.190 nan 0.000 0.449 257 E N 0.226 120.595 120.200 0.282 0.000 2.058 257 E HA -0.223 4.137 4.350 0.016 0.000 0.194 257 E C 2.185 178.972 176.600 0.313 0.000 0.997 257 E CA 1.558 58.147 56.400 0.315 0.000 0.801 257 E CB -0.185 29.780 29.700 0.441 0.000 0.746 257 E HN 0.550 nan 8.360 nan 0.000 0.450 258 L N 0.102 121.506 121.223 0.303 0.000 2.056 258 L HA -0.156 4.194 4.340 0.016 0.000 0.207 258 L C 2.505 179.506 176.870 0.218 0.000 1.078 258 L CA 1.091 56.058 54.840 0.211 0.000 0.749 258 L CB -0.618 41.486 42.059 0.074 0.000 0.901 258 L HN 0.463 nan 8.230 nan 0.000 0.433 259 W N 1.324 122.679 121.300 0.091 0.000 2.338 259 W HA -0.238 4.432 4.660 0.016 0.000 0.304 259 W C 2.268 178.856 176.519 0.114 0.000 1.212 259 W CA 1.654 59.051 57.345 0.087 0.000 1.264 259 W CB 0.112 29.596 29.460 0.040 0.000 1.142 259 W HN 0.185 nan 8.180 nan 0.000 0.512 260 E N 0.296 120.535 120.200 0.065 0.000 2.077 260 E HA -0.220 4.139 4.350 0.016 0.000 0.193 260 E C 2.285 178.858 176.600 -0.045 0.000 0.989 260 E CA 1.860 58.250 56.400 -0.017 0.000 0.800 260 E CB -0.910 28.841 29.700 0.085 0.000 0.746 260 E HN 0.296 nan 8.360 nan 0.000 0.452 261 M N -0.478 119.148 119.600 0.044 0.000 2.117 261 M HA -0.141 4.348 4.480 0.016 0.000 0.262 261 M C 2.055 178.358 176.300 0.005 0.000 1.065 261 M CA 1.117 56.457 55.300 0.067 0.000 1.114 261 M CB -0.240 32.460 32.600 0.166 0.000 1.361 261 M HN 0.105 nan 8.290 nan 0.000 0.408 262 L N -0.214 120.980 121.223 -0.047 0.000 2.353 262 L HA -0.203 4.146 4.340 0.016 0.000 0.220 262 L C 1.877 178.690 176.870 -0.095 0.000 1.133 262 L CA 1.120 55.924 54.840 -0.060 0.000 0.798 262 L CB -0.559 41.468 42.059 -0.054 0.000 0.922 262 L HN 0.307 nan 8.230 nan 0.000 0.445 263 K N -0.108 120.179 120.400 -0.189 0.000 2.487 263 K HA 0.048 4.378 4.320 0.016 0.000 0.192 263 K C 0.176 176.745 176.600 -0.052 0.000 1.027 263 K CA 0.293 56.501 56.287 -0.133 0.000 1.054 263 K CB 0.232 32.597 32.500 -0.225 0.000 0.824 263 K HN 0.262 nan 8.250 nan 0.000 0.510 264 K N 0.744 121.117 120.400 -0.044 0.000 2.130 264 K HA 0.039 4.369 4.320 0.016 0.000 0.268 264 K C -0.014 176.557 176.600 -0.049 0.000 0.983 264 K CA -0.252 56.019 56.287 -0.027 0.000 0.893 264 K CB 1.588 34.085 32.500 -0.005 0.000 1.066 264 K HN -0.134 nan 8.250 nan 0.000 0.450 265 D N 1.497 121.872 120.400 -0.041 0.000 2.264 265 D HA -0.155 4.495 4.640 0.016 0.000 0.208 265 D C 0.961 177.190 176.300 -0.118 0.000 0.966 265 D CA 1.115 55.073 54.000 -0.071 0.000 0.864 265 D CB 0.217 41.003 40.800 -0.023 0.000 0.933 265 D HN 0.550 nan 8.370 nan 0.000 0.499 266 N N -0.622 118.051 118.700 -0.045 0.000 2.276 266 N HA -0.014 4.735 4.740 0.016 0.000 0.212 266 N C -0.719 174.821 175.510 0.050 0.000 1.127 266 N CA -0.022 53.056 53.050 0.046 0.000 0.834 266 N CB 0.068 38.633 38.487 0.130 0.000 1.014 266 N HN -0.129 nan 8.380 nan 0.000 0.491 267 T N 1.231 115.696 114.554 -0.149 0.000 2.795 267 T HA 0.362 4.721 4.350 0.016 0.000 0.282 267 T C -1.243 173.270 174.700 -0.311 0.000 0.980 267 T CA -0.122 61.950 62.100 -0.047 0.000 1.012 267 T CB 0.517 69.389 68.868 0.007 0.000 0.936 267 T HN 0.056 nan 8.240 nan 0.000 0.457 268 Y N 1.383 121.775 120.300 0.152 0.000 2.361 268 Y HA 0.550 5.109 4.550 0.015 0.000 0.337 268 Y C -0.178 175.777 175.900 0.091 0.000 0.965 268 Y CA -1.077 57.093 58.100 0.116 0.000 1.091 268 Y CB 1.413 40.010 38.460 0.228 0.000 1.182 268 Y HN 0.291 nan 8.280 nan 0.000 0.450 269 V N 4.254 124.174 119.914 0.011 0.000 2.483 269 V HA 0.406 4.536 4.120 0.016 0.000 0.295 269 V C -1.087 174.759 176.094 -0.413 0.000 1.035 269 V CA -1.074 61.134 62.300 -0.153 0.000 0.896 269 V CB 1.146 32.761 31.823 -0.348 0.000 0.986 269 V HN 0.598 nan 8.190 nan 0.000 0.447 270 Y N 4.068 124.277 120.300 -0.151 0.000 2.391 270 Y HA 0.685 5.244 4.550 0.015 0.000 0.341 270 Y C 0.044 175.905 175.900 -0.065 0.000 0.965 270 Y CA -0.571 57.506 58.100 -0.038 0.000 1.067 270 Y CB 2.103 40.698 38.460 0.225 0.000 1.199 270 Y HN 0.534 nan 8.280 nan 0.000 0.450 271 M N 4.404 124.049 119.600 0.076 0.000 2.326 271 M HA 0.684 5.173 4.480 0.016 0.000 0.306 271 M C -1.978 174.416 176.300 0.158 0.000 1.054 271 M CA -0.375 54.964 55.300 0.064 0.000 0.922 271 M CB 1.494 34.002 32.600 -0.154 0.000 1.632 271 M HN 0.864 nan 8.290 nan 0.000 0.436 272 C N 4.057 123.477 119.300 0.200 0.000 2.782 272 C HA 1.000 5.470 4.460 0.016 0.000 0.328 272 C C 0.067 175.024 174.990 -0.054 0.000 1.145 272 C CA 1.000 60.034 59.018 0.027 0.000 1.358 272 C CB 1.045 28.689 27.740 -0.160 0.000 1.841 272 C HN 1.184 nan 8.230 nan 0.000 0.477 273 G N 3.876 112.510 108.800 -0.277 0.000 2.288 273 G HA2 0.249 4.218 3.960 0.016 0.000 0.227 273 G HA3 0.249 4.218 3.960 0.016 0.000 0.227 273 G C -1.750 172.745 174.900 -0.674 0.000 1.339 273 G CA -0.610 44.231 45.100 -0.431 0.000 1.057 273 G HN 0.870 nan 8.290 nan 0.000 0.470 274 L N 1.443 122.425 121.223 -0.401 0.000 2.499 274 L HA 0.303 4.653 4.340 0.016 0.000 0.273 274 L C 2.102 178.837 176.870 -0.225 0.000 1.195 274 L CA 0.645 55.299 54.840 -0.310 0.000 0.882 274 L CB 0.414 42.364 42.059 -0.182 0.000 1.133 274 L HN 0.728 nan 8.230 nan 0.000 0.483 275 K N 2.482 122.775 120.400 -0.179 0.000 2.127 275 K HA -0.211 4.119 4.320 0.016 0.000 0.208 275 K C 1.861 178.418 176.600 -0.072 0.000 1.047 275 K CA 1.541 57.771 56.287 -0.095 0.000 0.927 275 K CB -0.271 32.197 32.500 -0.053 0.000 0.716 275 K HN 0.988 nan 8.250 nan 0.000 0.450 276 G N 1.833 110.580 108.800 -0.090 0.000 2.442 276 G HA2 -0.304 3.666 3.960 0.016 0.000 0.219 276 G HA3 -0.304 3.666 3.960 0.016 0.000 0.219 276 G C 1.448 176.293 174.900 -0.092 0.000 1.141 276 G CA 1.267 46.316 45.100 -0.086 0.000 0.763 276 G HN 0.448 nan 8.290 nan 0.000 0.554 277 M N -0.310 119.222 119.600 -0.112 0.000 2.279 277 M HA 0.121 4.611 4.480 0.016 0.000 0.264 277 M C 2.134 178.416 176.300 -0.031 0.000 1.062 277 M CA 2.131 57.373 55.300 -0.098 0.000 1.099 277 M CB -0.451 32.091 32.600 -0.097 0.000 1.394 277 M HN 0.261 nan 8.290 nan 0.000 0.426 278 E N 1.728 121.925 120.200 -0.005 0.000 2.085 278 E HA -0.257 4.103 4.350 0.016 0.000 0.194 278 E C 2.126 178.779 176.600 0.089 0.000 0.994 278 E CA 1.818 58.259 56.400 0.067 0.000 0.801 278 E CB -0.041 29.707 29.700 0.079 0.000 0.743 278 E HN 0.718 nan 8.360 nan 0.000 0.453 279 K N -0.289 120.140 120.400 0.048 0.000 2.057 279 K HA -0.082 4.247 4.320 0.016 0.000 0.206 279 K C 2.129 178.751 176.600 0.036 0.000 1.050 279 K CA 1.459 57.776 56.287 0.051 0.000 0.935 279 K CB -0.395 32.125 32.500 0.033 0.000 0.715 279 K HN 0.162 nan 8.250 nan 0.000 0.439 280 G N 1.263 110.070 108.800 0.012 0.000 2.450 280 G HA2 -0.207 3.763 3.960 0.016 0.000 0.220 280 G HA3 -0.207 3.763 3.960 0.016 0.000 0.220 280 G C 1.467 176.365 174.900 -0.003 0.000 1.130 280 G CA 0.983 46.087 45.100 0.006 0.000 0.760 280 G HN 0.312 nan 8.290 nan 0.000 0.557 281 I N 0.318 120.895 120.570 0.012 0.000 2.406 281 I HA -0.030 4.150 4.170 0.016 0.000 0.249 281 I C 2.148 178.247 176.117 -0.031 0.000 1.122 281 I CA 0.642 61.941 61.300 -0.002 0.000 1.431 281 I CB -0.036 37.997 38.000 0.055 0.000 1.087 281 I HN -0.016 nan 8.210 nan 0.000 0.424 282 D N 1.004 121.438 120.400 0.058 0.000 2.144 282 D HA -0.176 4.473 4.640 0.016 0.000 0.199 282 D C 1.688 177.935 176.300 -0.088 0.000 0.984 282 D CA 1.168 55.197 54.000 0.048 0.000 0.834 282 D CB -0.230 40.706 40.800 0.227 0.000 0.955 282 D HN 0.254 nan 8.370 nan 0.000 0.465 283 D N 0.438 120.814 120.400 -0.041 0.000 2.106 283 D HA -0.150 4.500 4.640 0.016 0.000 0.191 283 D C 2.201 178.429 176.300 -0.119 0.000 0.997 283 D CA 0.537 54.503 54.000 -0.056 0.000 0.834 283 D CB -0.250 40.537 40.800 -0.021 0.000 0.956 283 D HN 0.239 nan 8.370 nan 0.000 0.448 284 I N 0.574 121.059 120.570 -0.141 0.000 2.226 284 I HA -0.200 3.979 4.170 0.016 0.000 0.245 284 I C 2.202 178.133 176.117 -0.311 0.000 1.100 284 I CA 0.967 62.156 61.300 -0.185 0.000 1.374 284 I CB -0.574 37.329 38.000 -0.163 0.000 1.057 284 I HN 0.071 nan 8.210 nan 0.000 0.413 285 M N 0.024 119.327 119.600 -0.495 0.000 2.200 285 M HA -0.064 4.425 4.480 0.016 0.000 0.265 285 M C 2.556 178.452 176.300 -0.674 0.000 1.066 285 M CA 0.978 55.783 55.300 -0.826 0.000 1.127 285 M CB -1.295 30.221 32.600 -1.807 0.000 1.379 285 M HN 0.034 nan 8.290 nan 0.000 0.420 286 V N 0.276 119.914 119.914 -0.460 0.000 2.278 286 V HA -0.302 3.827 4.120 0.016 0.000 0.251 286 V C 2.545 178.537 176.094 -0.170 0.000 1.062 286 V CA 2.185 64.402 62.300 -0.139 0.000 1.038 286 V CB -0.913 30.893 31.823 -0.029 0.000 0.646 286 V HN 0.446 nan 8.190 nan 0.000 0.447 287 S N -0.679 114.895 115.700 -0.210 0.000 2.387 287 S HA -0.031 4.448 4.470 0.016 0.000 0.226 287 S C 1.850 176.275 174.600 -0.292 0.000 1.026 287 S CA 1.209 59.289 58.200 -0.200 0.000 0.972 287 S CB -0.251 62.857 63.200 -0.154 0.000 0.814 287 S HN 0.440 nan 8.310 nan 0.000 0.477 288 L N 0.959 121.939 121.223 -0.404 0.000 2.056 288 L HA -0.105 4.244 4.340 0.016 0.000 0.207 288 L C 2.661 178.996 176.870 -0.892 0.000 1.078 288 L CA 1.312 55.797 54.840 -0.591 0.000 0.749 288 L CB -0.488 41.206 42.059 -0.608 0.000 0.901 288 L HN 0.313 nan 8.230 nan 0.000 0.433 289 A N -0.490 121.825 122.820 -0.843 0.000 1.929 289 A HA -0.059 4.271 4.320 0.016 0.000 0.216 289 A C 2.463 179.826 177.584 -0.368 0.000 1.176 289 A CA 1.303 52.859 52.037 -0.802 0.000 0.628 289 A CB -0.660 18.180 19.000 -0.267 0.000 0.816 289 A HN 0.375 nan 8.150 nan 0.000 0.444 290 A N -0.056 122.616 122.820 -0.247 0.000 2.019 290 A HA 0.181 4.511 4.320 0.016 0.000 0.219 290 A C 2.333 179.828 177.584 -0.148 0.000 1.164 290 A CA 1.752 53.707 52.037 -0.138 0.000 0.644 290 A CB -0.773 18.165 19.000 -0.104 0.000 0.805 290 A HN 1.028 nan 8.150 nan 0.000 0.449 291 A N -0.441 122.251 122.820 -0.213 0.000 2.121 291 A HA -0.065 4.264 4.320 0.016 0.000 0.218 291 A C 1.616 179.120 177.584 -0.134 0.000 1.154 291 A CA 1.275 53.211 52.037 -0.169 0.000 0.679 291 A CB -0.206 18.677 19.000 -0.195 0.000 0.795 291 A HN 0.556 nan 8.150 nan 0.000 0.458 292 E N -1.376 118.731 120.200 -0.155 0.000 2.501 292 E HA 0.266 4.625 4.350 0.016 0.000 0.201 292 E C 0.840 177.425 176.600 -0.024 0.000 1.016 292 E CA 0.375 56.744 56.400 -0.052 0.000 0.920 292 E CB 0.182 29.909 29.700 0.045 0.000 1.023 292 E HN 0.705 nan 8.360 nan 0.000 0.474 293 G N 2.043 110.813 108.800 -0.050 0.000 2.137 293 G HA2 -0.268 3.702 3.960 0.016 0.000 0.237 293 G HA3 -0.268 3.702 3.960 0.016 0.000 0.237 293 G C 0.138 175.031 174.900 -0.012 0.000 1.002 293 G CA 0.027 45.112 45.100 -0.025 0.000 0.702 293 G HN 0.249 nan 8.290 nan 0.000 0.515 294 I N 0.418 120.978 120.570 -0.016 0.000 2.441 294 I HA 0.330 4.509 4.170 0.016 0.000 0.295 294 I C -0.466 175.679 176.117 0.047 0.000 0.994 294 I CA -0.941 60.369 61.300 0.017 0.000 1.144 294 I CB 1.777 39.800 38.000 0.038 0.000 1.314 294 I HN 0.058 nan 8.210 nan 0.000 0.445 295 D N 5.820 126.259 120.400 0.065 0.000 2.365 295 D HA -0.035 4.615 4.640 0.016 0.000 0.237 295 D C 0.816 177.213 176.300 0.163 0.000 1.190 295 D CA -0.161 53.890 54.000 0.084 0.000 0.867 295 D CB 0.653 41.476 40.800 0.038 0.000 1.050 295 D HN 0.571 nan 8.370 nan 0.000 0.491 296 W N 5.018 126.332 121.300 0.023 0.000 2.321 296 W HA -0.249 4.419 4.660 0.014 0.000 0.306 296 W C 1.090 177.620 176.519 0.017 0.000 1.217 296 W CA 0.754 58.136 57.345 0.061 0.000 1.257 296 W CB 0.015 29.473 29.460 -0.003 0.000 1.145 296 W HN 0.450 nan 8.180 nan 0.000 0.509 297 I N 0.830 121.307 120.570 -0.155 0.000 2.208 297 I HA -0.318 3.862 4.170 0.016 0.000 0.245 297 I C 2.449 178.386 176.117 -0.301 0.000 1.097 297 I CA 1.468 62.590 61.300 -0.297 0.000 1.363 297 I CB -0.459 37.476 38.000 -0.109 0.000 1.051 297 I HN -0.091 nan 8.210 nan 0.000 0.413 298 E N -0.171 119.937 120.200 -0.152 0.000 2.112 298 E HA -0.196 4.164 4.350 0.016 0.000 0.190 298 E C 1.951 178.476 176.600 -0.125 0.000 0.979 298 E CA 0.980 57.310 56.400 -0.117 0.000 0.814 298 E CB -0.438 29.242 29.700 -0.033 0.000 0.762 298 E HN 0.456 nan 8.360 nan 0.000 0.460 299 Y N 2.319 122.463 120.300 -0.261 0.000 2.114 299 Y HA -0.163 4.396 4.550 0.015 0.000 0.284 299 Y C 2.256 177.846 175.900 -0.517 0.000 1.143 299 Y CA 1.517 59.468 58.100 -0.248 0.000 1.135 299 Y CB -0.185 38.250 38.460 -0.041 0.000 0.980 299 Y HN -0.115 nan 8.280 nan 0.000 0.499 300 K N 0.271 120.040 120.400 -1.053 0.000 2.113 300 K HA -0.267 4.062 4.320 0.016 0.000 0.208 300 K C 2.447 178.581 176.600 -0.776 0.000 1.047 300 K CA 1.691 57.144 56.287 -1.389 0.000 0.928 300 K CB -0.256 31.146 32.500 -1.831 0.000 0.716 300 K HN 0.311 nan 8.250 nan 0.000 0.446 301 R N 0.757 120.941 120.500 -0.528 0.000 2.092 301 R HA -0.147 4.203 4.340 0.016 0.000 0.231 301 R C 2.131 178.281 176.300 -0.249 0.000 1.119 301 R CA 1.544 57.454 56.100 -0.317 0.000 0.970 301 R CB 0.013 30.181 30.300 -0.221 0.000 0.864 301 R HN 0.298 nan 8.270 nan 0.000 0.440 302 Q N 0.187 119.832 119.800 -0.257 0.000 2.079 302 Q HA -0.111 4.238 4.340 0.016 0.000 0.200 302 Q C 2.243 178.104 176.000 -0.233 0.000 0.974 302 Q CA 1.459 57.149 55.803 -0.188 0.000 0.840 302 Q CB -0.023 28.637 28.738 -0.130 0.000 0.898 302 Q HN 0.365 nan 8.270 nan 0.000 0.430 303 L N 0.597 121.585 121.223 -0.391 0.000 2.046 303 L HA -0.225 4.125 4.340 0.016 0.000 0.208 303 L C 2.340 179.131 176.870 -0.131 0.000 1.077 303 L CA 1.279 55.938 54.840 -0.302 0.000 0.747 303 L CB -0.399 41.434 42.059 -0.376 0.000 0.896 303 L HN 0.153 nan 8.230 nan 0.000 0.432 304 K N 0.187 120.506 120.400 -0.135 0.000 2.063 304 K HA -0.237 4.092 4.320 0.016 0.000 0.208 304 K C 2.193 178.779 176.600 -0.022 0.000 1.048 304 K CA 1.377 57.652 56.287 -0.020 0.000 0.928 304 K CB -0.098 32.375 32.500 -0.046 0.000 0.713 304 K HN 0.173 nan 8.250 nan 0.000 0.442 305 K N 0.414 120.777 120.400 -0.060 0.000 2.211 305 K HA -0.057 4.272 4.320 0.016 0.000 0.203 305 K C 1.421 178.010 176.600 -0.018 0.000 1.050 305 K CA 1.040 57.304 56.287 -0.037 0.000 0.945 305 K CB 0.094 32.562 32.500 -0.052 0.000 0.732 305 K HN 0.084 nan 8.250 nan 0.000 0.451 306 A N 0.842 123.643 122.820 -0.032 0.000 2.307 306 A HA 0.080 4.410 4.320 0.016 0.000 0.218 306 A C -0.248 177.353 177.584 0.027 0.000 1.228 306 A CA 0.217 52.245 52.037 -0.014 0.000 0.857 306 A CB -0.130 18.836 19.000 -0.056 0.000 0.897 306 A HN 0.504 nan 8.150 nan 0.000 0.495 307 E N -1.325 118.901 120.200 0.044 0.000 2.868 307 E HA -0.272 4.088 4.350 0.016 0.000 0.278 307 E C 0.447 177.118 176.600 0.119 0.000 1.009 307 E CA 0.968 57.425 56.400 0.095 0.000 0.856 307 E CB -1.675 28.115 29.700 0.150 0.000 1.428 307 E HN 0.871 nan 8.360 nan 0.000 0.423 308 Q N -0.672 119.142 119.800 0.024 0.000 2.356 308 Q HA 0.070 4.420 4.340 0.016 0.000 0.205 308 Q C 0.291 176.321 176.000 0.050 0.000 0.901 308 Q CA 0.196 55.975 55.803 -0.040 0.000 0.938 308 Q CB 0.644 29.266 28.738 -0.194 0.000 1.081 308 Q HN 0.356 nan 8.270 nan 0.000 0.517 309 W N 2.000 123.210 121.300 -0.149 0.000 2.543 309 W HA 0.369 5.037 4.660 0.013 0.000 0.318 309 W C -1.757 174.685 176.519 -0.129 0.000 1.002 309 W CA -0.510 56.757 57.345 -0.129 0.000 1.302 309 W CB 0.907 30.295 29.460 -0.120 0.000 1.299 309 W HN -0.065 nan 8.180 nan 0.000 0.424 310 N N 4.862 123.344 118.700 -0.363 0.000 2.399 310 N HA 0.449 5.198 4.740 0.016 0.000 0.280 310 N C -1.270 174.136 175.510 -0.173 0.000 1.008 310 N CA -0.393 52.511 53.050 -0.243 0.000 0.894 310 N CB 2.847 41.061 38.487 -0.455 0.000 1.273 310 N HN 0.030 nan 8.380 nan 0.000 0.486 311 V N 1.190 121.089 119.914 -0.025 0.000 2.588 311 V HA 0.388 4.518 4.120 0.016 0.000 0.304 311 V C -0.095 176.033 176.094 0.058 0.000 1.042 311 V CA -0.702 61.601 62.300 0.005 0.000 0.877 311 V CB 2.411 34.265 31.823 0.051 0.000 0.996 311 V HN 0.666 nan 8.190 nan 0.000 0.425 312 E N 3.905 124.141 120.200 0.061 0.000 2.731 312 E HA 0.520 4.879 4.350 0.016 0.000 0.248 312 E C -1.350 175.298 176.600 0.081 0.000 1.084 312 E CA -0.290 56.161 56.400 0.086 0.000 0.776 312 E CB 1.786 31.542 29.700 0.093 0.000 1.404 312 E HN 0.663 nan 8.360 nan 0.000 0.395 313 V N 1.043 120.985 119.914 0.046 0.000 2.919 313 V HA 0.827 4.956 4.120 0.016 0.000 0.316 313 V C -0.816 175.274 176.094 -0.005 0.000 1.077 313 V CA -0.574 61.665 62.300 -0.102 0.000 0.977 313 V CB 0.980 32.733 31.823 -0.117 0.000 1.039 313 V HN 0.538 nan 8.190 nan 0.000 0.441 314 Y N 0.000 120.285 120.300 -0.025 0.000 2.660 314 Y HA 0.000 4.560 4.550 0.017 0.000 0.201 314 Y CA 0.000 58.078 58.100 -0.037 0.000 1.940 314 Y CB 0.000 38.423 38.460 -0.061 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758