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 2g7m_1_X DATA FIRST_RESID -2 DATA SEQUENCE GSHMKKFTCV QDIGDLKSAL AESFEIKKDR FKYVELGRNK TLLMIFFNSS DATA SEQUENCE LRTRLSTQKA ALNLGMNVIV LDINQGAWKL ETERGVIMDG DKEEHLLEAI DATA SEQUENCE PVMGCYCDII GVRSFARFEN REYDYNEVII NQFIQHSGRP VFSMEAATRH DATA SEQUENCE PLQSFADLIT IEEYKKTARP KVVMTWAPHP RPLPQAVPNS FAEWMNATDY DATA SEQUENCE EFVITHPEGY ELDPKFVGNA RVEYDQMKAF EGADFIYAKN WAAYLGDNYG DATA SEQUENCE QILSTDRNWT VGDRQMAVTN NAYFMHCLPV RRNMIVTDDV IESPQSIVIP DATA SEQUENCE EAANREISAT VVLKRLLENL P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.879 174.900 -0.034 0.000 0.946 -2 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 -1 S N -0.063 115.624 115.700 -0.021 0.000 2.575 -1 S HA 0.373 4.843 4.470 -0.000 0.000 0.237 -1 S C 0.091 174.894 174.600 0.340 0.000 0.975 -1 S CA -0.393 57.871 58.200 0.107 0.000 0.960 -1 S CB -0.437 62.825 63.200 0.102 0.000 0.822 -1 S HN 0.512 nan 8.310 nan 0.000 0.472 0 H N 1.137 120.196 119.070 -0.018 0.000 2.379 0 H HA 0.331 4.887 4.556 -0.000 0.000 0.229 0 H C -0.805 174.523 175.328 -0.001 0.000 1.423 0 H CA -0.528 55.514 56.048 -0.011 0.000 1.375 0 H CB 0.404 30.160 29.762 -0.011 0.000 1.592 0 H HN 0.314 nan 8.280 nan 0.000 0.507 1 M N 2.588 122.253 119.600 0.108 0.000 2.251 1 M HA 0.045 4.525 4.480 -0.000 0.000 0.346 1 M C 0.243 176.591 176.300 0.081 0.000 1.499 1 M CA 0.450 55.802 55.300 0.087 0.000 1.128 1 M CB 0.281 32.922 32.600 0.070 0.000 1.809 1 M HN 0.395 nan 8.290 nan 0.000 0.464 2 K N 3.654 124.106 120.400 0.086 0.000 2.367 2 K HA 0.159 4.479 4.320 -0.000 0.000 0.195 2 K C -0.323 176.336 176.600 0.099 0.000 1.060 2 K CA 0.329 56.662 56.287 0.077 0.000 1.022 2 K CB 0.594 33.129 32.500 0.059 0.000 0.894 2 K HN 0.647 nan 8.250 nan 0.000 0.540 3 K N -0.733 119.745 120.400 0.130 0.000 2.614 3 K HA 0.336 4.656 4.320 -0.000 0.000 0.293 3 K C -1.750 175.016 176.600 0.277 0.000 1.045 3 K CA -0.945 55.448 56.287 0.176 0.000 0.880 3 K CB 1.085 33.651 32.500 0.110 0.000 1.552 3 K HN -0.127 nan 8.250 nan 0.000 0.404 4 F N 1.783 121.807 119.950 0.124 0.000 3.090 4 F HA 0.309 4.836 4.527 -0.000 0.000 0.381 4 F C -0.312 175.579 175.800 0.152 0.000 1.231 4 F CA -0.112 57.968 58.000 0.133 0.000 1.177 4 F CB 1.652 40.745 39.000 0.155 0.000 1.598 4 F HN 0.798 nan 8.300 nan 0.000 0.589 5 T N -1.034 113.375 114.554 -0.241 0.000 2.980 5 T HA 0.312 4.662 4.350 -0.000 0.000 0.252 5 T C 0.445 175.011 174.700 -0.224 0.000 0.962 5 T CA 0.677 62.667 62.100 -0.182 0.000 0.932 5 T CB -0.324 68.504 68.868 -0.068 0.000 1.188 5 T HN 0.592 nan 8.240 nan 0.000 0.500 6 C N -0.791 118.341 119.300 -0.280 0.000 3.154 6 C HA 0.843 5.303 4.460 -0.000 0.000 0.312 6 C C 1.661 176.473 174.990 -0.296 0.000 1.349 6 C CA -0.483 58.429 59.018 -0.176 0.000 1.518 6 C CB 1.153 28.826 27.740 -0.112 0.000 1.934 6 C HN 0.034 nan 8.230 nan 0.000 0.462 7 V N 1.309 120.982 119.914 -0.401 0.000 2.568 7 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 7 V C 2.358 178.070 176.094 -0.635 0.000 1.072 7 V CA 2.574 64.289 62.300 -0.976 0.000 1.084 7 V CB -0.692 30.069 31.823 -1.769 0.000 0.676 7 V HN 0.986 nan 8.190 nan 0.000 0.469 8 Q N 0.106 119.667 119.800 -0.398 0.000 2.096 8 Q HA -0.192 4.147 4.340 -0.000 0.000 0.204 8 Q C 1.954 177.834 176.000 -0.201 0.000 0.982 8 Q CA 2.169 57.805 55.803 -0.278 0.000 0.850 8 Q CB -0.520 28.099 28.738 -0.197 0.000 0.901 8 Q HN 0.674 nan 8.270 nan 0.000 0.422 9 D N -0.282 120.026 120.400 -0.153 0.000 2.221 9 D HA -0.151 4.489 4.640 -0.000 0.000 0.204 9 D C 1.486 177.814 176.300 0.047 0.000 0.982 9 D CA 0.767 54.757 54.000 -0.018 0.000 0.857 9 D CB -0.027 40.809 40.800 0.059 0.000 0.934 9 D HN 0.220 nan 8.370 nan 0.000 0.475 10 I N -0.126 120.436 120.570 -0.014 0.000 3.059 10 I HA 0.049 4.219 4.170 -0.000 0.000 0.270 10 I C 1.419 177.461 176.117 -0.125 0.000 1.238 10 I CA 0.840 62.116 61.300 -0.040 0.000 1.478 10 I CB -0.259 37.649 38.000 -0.153 0.000 1.097 10 I HN 0.125 nan 8.210 nan 0.000 0.455 11 G N 0.496 109.202 108.800 -0.157 0.000 2.512 11 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.254 11 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.254 11 G C -0.203 174.597 174.900 -0.166 0.000 1.199 11 G CA 0.113 45.126 45.100 -0.144 0.000 0.941 11 G HN 0.502 nan 8.290 nan 0.000 0.569 12 D N 1.237 121.565 120.400 -0.120 0.000 2.382 12 D HA 0.361 5.001 4.640 -0.000 0.000 0.259 12 D C 1.980 178.223 176.300 -0.095 0.000 1.224 12 D CA 0.201 54.138 54.000 -0.105 0.000 0.894 12 D CB 0.234 40.993 40.800 -0.068 0.000 1.127 12 D HN 0.477 nan 8.370 nan 0.000 0.487 13 L N 3.738 124.891 121.223 -0.116 0.000 2.042 13 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 13 L C 2.453 179.329 176.870 0.010 0.000 1.076 13 L CA 1.225 56.020 54.840 -0.075 0.000 0.749 13 L CB -0.491 41.507 42.059 -0.101 0.000 0.893 13 L HN 0.577 nan 8.230 nan 0.000 0.432 14 K N 0.562 120.964 120.400 0.003 0.000 2.001 14 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 14 K C 2.328 178.968 176.600 0.066 0.000 1.050 14 K CA 2.291 58.602 56.287 0.040 0.000 0.934 14 K CB -0.117 32.393 32.500 0.017 0.000 0.718 14 K HN 0.374 nan 8.250 nan 0.000 0.443 15 S N 0.297 116.020 115.700 0.039 0.000 2.402 15 S HA -0.081 4.388 4.470 -0.000 0.000 0.229 15 S C 2.201 176.846 174.600 0.074 0.000 1.021 15 S CA 0.902 59.131 58.200 0.049 0.000 0.974 15 S CB -0.379 62.833 63.200 0.020 0.000 0.800 15 S HN 0.449 nan 8.310 nan 0.000 0.484 16 A N 2.336 125.197 122.820 0.068 0.000 1.877 16 A HA 0.107 4.427 4.320 -0.000 0.000 0.216 16 A C 2.322 180.047 177.584 0.235 0.000 1.186 16 A CA 1.496 53.606 52.037 0.122 0.000 0.620 16 A CB -0.957 18.056 19.000 0.021 0.000 0.822 16 A HN 0.523 nan 8.150 nan 0.000 0.443 17 L N -0.760 120.605 121.223 0.238 0.000 2.083 17 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 17 L C 3.090 180.140 176.870 0.300 0.000 1.083 17 L CA 0.900 55.906 54.840 0.276 0.000 0.752 17 L CB -0.576 41.686 42.059 0.338 0.000 0.899 17 L HN 0.462 nan 8.230 nan 0.000 0.433 18 A N 0.186 123.148 122.820 0.236 0.000 1.865 18 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 18 A C 2.183 179.874 177.584 0.178 0.000 1.191 18 A CA 1.882 54.047 52.037 0.212 0.000 0.623 18 A CB -0.524 18.554 19.000 0.130 0.000 0.826 18 A HN 0.457 nan 8.150 nan 0.000 0.444 19 E N -0.053 120.220 120.200 0.122 0.000 2.085 19 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 19 E C 2.360 178.983 176.600 0.038 0.000 0.994 19 E CA 1.254 57.704 56.400 0.082 0.000 0.801 19 E CB -0.219 29.509 29.700 0.047 0.000 0.743 19 E HN 0.600 nan 8.360 nan 0.000 0.453 20 S N 0.856 116.546 115.700 -0.017 0.000 2.365 20 S HA -0.176 4.294 4.470 -0.000 0.000 0.221 20 S C 1.728 176.175 174.600 -0.254 0.000 1.037 20 S CA 1.395 59.453 58.200 -0.237 0.000 1.060 20 S CB -0.489 62.447 63.200 -0.441 0.000 0.974 20 S HN 0.224 nan 8.310 nan 0.000 0.427 21 F N 1.683 121.633 119.950 -0.000 0.000 2.333 21 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 21 F C 2.488 178.292 175.800 0.008 0.000 1.083 21 F CA 0.922 58.922 58.000 -0.001 0.000 1.395 21 F CB -0.284 38.722 39.000 0.010 0.000 1.056 21 F HN 0.292 nan 8.300 nan 0.000 0.529 22 E N 1.094 121.395 120.200 0.168 0.000 2.051 22 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 22 E C 2.217 178.867 176.600 0.083 0.000 0.991 22 E CA 1.484 57.959 56.400 0.126 0.000 0.799 22 E CB -0.184 29.599 29.700 0.139 0.000 0.748 22 E HN 0.431 nan 8.360 nan 0.000 0.449 23 I N 0.718 121.320 120.570 0.053 0.000 2.439 23 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 23 I C 2.420 178.517 176.117 -0.034 0.000 1.139 23 I CA 0.827 62.134 61.300 0.011 0.000 1.438 23 I CB -0.173 37.813 38.000 -0.023 0.000 1.085 23 I HN 0.037 nan 8.210 nan 0.000 0.427 24 K N 0.843 121.220 120.400 -0.039 0.000 2.063 24 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 24 K C 2.143 178.753 176.600 0.017 0.000 1.048 24 K CA 1.384 57.653 56.287 -0.030 0.000 0.928 24 K CB -0.085 32.412 32.500 -0.005 0.000 0.713 24 K HN 0.029 nan 8.250 nan 0.000 0.442 25 K N 0.778 121.206 120.400 0.047 0.000 2.062 25 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 25 K C 0.416 177.034 176.600 0.029 0.000 1.051 25 K CA 1.041 57.356 56.287 0.047 0.000 0.941 25 K CB 0.164 32.699 32.500 0.059 0.000 0.719 25 K HN -0.029 nan 8.250 nan 0.000 0.440 26 D N -0.529 119.881 120.400 0.017 0.000 2.441 26 D HA 0.129 4.769 4.640 -0.000 0.000 0.287 26 D C 0.488 176.780 176.300 -0.013 0.000 1.198 26 D CA -0.182 53.822 54.000 0.007 0.000 0.894 26 D CB 0.484 41.270 40.800 -0.023 0.000 1.070 26 D HN -0.198 nan 8.370 nan 0.000 0.499 27 R N 1.408 121.900 120.500 -0.014 0.000 2.112 27 R HA -0.124 4.216 4.340 -0.000 0.000 0.242 27 R C 0.996 177.118 176.300 -0.298 0.000 1.137 27 R CA 1.680 57.681 56.100 -0.164 0.000 0.944 27 R CB -0.447 29.725 30.300 -0.212 0.000 0.857 27 R HN 0.310 nan 8.270 nan 0.000 0.435 28 F N 0.547 120.480 119.950 -0.028 0.000 2.660 28 F HA 0.283 4.810 4.527 -0.000 0.000 0.297 28 F C 1.621 177.372 175.800 -0.082 0.000 1.132 28 F CA -0.180 57.803 58.000 -0.029 0.000 1.372 28 F CB -0.060 38.926 39.000 -0.023 0.000 1.003 28 F HN 0.037 nan 8.300 nan 0.000 0.524 29 K N 0.269 120.632 120.400 -0.062 0.000 2.113 29 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 29 K C 0.437 176.757 176.600 -0.467 0.000 1.047 29 K CA 1.779 57.874 56.287 -0.320 0.000 0.928 29 K CB -0.153 32.016 32.500 -0.552 0.000 0.716 29 K HN 0.375 nan 8.250 nan 0.000 0.446 30 Y N -0.516 119.799 120.300 0.026 0.000 2.708 30 Y HA 0.120 4.670 4.550 -0.000 0.000 0.287 30 Y C 1.082 177.003 175.900 0.035 0.000 1.145 30 Y CA -0.493 57.618 58.100 0.018 0.000 1.249 30 Y CB 0.735 39.189 38.460 -0.010 0.000 1.152 30 Y HN -0.139 nan 8.280 nan 0.000 0.532 31 V N 0.377 120.384 119.914 0.155 0.000 2.688 31 V HA -0.217 3.903 4.120 -0.000 0.000 0.256 31 V C 1.751 177.921 176.094 0.126 0.000 1.084 31 V CA 2.017 64.421 62.300 0.174 0.000 1.103 31 V CB 0.086 32.054 31.823 0.242 0.000 0.688 31 V HN 0.439 nan 8.190 nan 0.000 0.480 32 E N -0.791 119.474 120.200 0.108 0.000 2.400 32 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 32 E C 1.874 178.525 176.600 0.085 0.000 1.012 32 E CA 0.400 56.850 56.400 0.083 0.000 0.875 32 E CB 0.011 29.750 29.700 0.065 0.000 0.859 32 E HN 0.537 nan 8.360 nan 0.000 0.498 33 L N 0.815 122.107 121.223 0.114 0.000 2.013 33 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 33 L C 1.831 178.734 176.870 0.054 0.000 1.073 33 L CA 2.329 57.222 54.840 0.089 0.000 0.753 33 L CB -0.787 41.330 42.059 0.097 0.000 0.890 33 L HN 0.127 nan 8.230 nan 0.000 0.432 34 G N -0.965 107.868 108.800 0.055 0.000 3.314 34 G HA2 0.010 3.970 3.960 -0.000 0.000 0.238 34 G HA3 0.010 3.970 3.960 -0.000 0.000 0.238 34 G C 0.666 175.594 174.900 0.048 0.000 1.184 34 G CA -0.367 44.759 45.100 0.043 0.000 0.806 34 G HN 0.337 nan 8.290 nan 0.000 0.536 35 R N 0.808 121.338 120.500 0.050 0.000 2.583 35 R HA -0.053 4.287 4.340 -0.000 0.000 0.274 35 R C 0.308 176.633 176.300 0.041 0.000 0.998 35 R CA 0.184 56.312 56.100 0.046 0.000 1.081 35 R CB 0.054 30.380 30.300 0.043 0.000 0.940 35 R HN 0.203 nan 8.270 nan 0.000 0.413 36 N N 1.627 120.352 118.700 0.041 0.000 2.714 36 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 36 N C -1.401 174.135 175.510 0.043 0.000 1.117 36 N CA 1.300 54.374 53.050 0.039 0.000 0.719 36 N CB -0.432 38.075 38.487 0.034 0.000 1.081 36 N HN 0.542 nan 8.380 nan 0.000 0.557 37 K N 0.655 121.082 120.400 0.046 0.000 2.292 37 K HA 0.456 4.776 4.320 -0.000 0.000 0.257 37 K C -0.020 176.616 176.600 0.059 0.000 0.940 37 K CA -0.245 56.072 56.287 0.050 0.000 0.811 37 K CB 1.621 34.148 32.500 0.045 0.000 1.120 37 K HN -0.091 nan 8.250 nan 0.000 0.428 38 T N 2.916 117.511 114.554 0.068 0.000 2.771 38 T HA 0.340 4.690 4.350 -0.000 0.000 0.281 38 T C -0.388 174.366 174.700 0.091 0.000 0.982 38 T CA -0.647 61.499 62.100 0.078 0.000 0.978 38 T CB 0.827 69.745 68.868 0.082 0.000 0.930 38 T HN 0.310 nan 8.240 nan 0.000 0.447 39 L N 4.673 125.955 121.223 0.099 0.000 2.289 39 L HA 0.730 5.070 4.340 -0.000 0.000 0.285 39 L C -1.101 175.834 176.870 0.107 0.000 1.049 39 L CA -0.855 54.059 54.840 0.124 0.000 0.804 39 L CB 0.954 43.104 42.059 0.152 0.000 1.195 39 L HN 0.528 nan 8.230 nan 0.000 0.428 40 L N 6.147 127.424 121.223 0.089 0.000 2.294 40 L HA 0.570 4.910 4.340 -0.000 0.000 0.283 40 L C -0.889 175.975 176.870 -0.010 0.000 1.015 40 L CA -0.206 54.670 54.840 0.060 0.000 0.831 40 L CB 1.119 43.222 42.059 0.074 0.000 1.217 40 L HN 0.718 nan 8.230 nan 0.000 0.420 41 M N 6.595 126.198 119.600 0.004 0.000 2.113 41 M HA 0.462 4.942 4.480 -0.000 0.000 0.352 41 M C -0.846 175.374 176.300 -0.135 0.000 1.170 41 M CA 0.003 55.248 55.300 -0.090 0.000 1.053 41 M CB 1.084 33.740 32.600 0.094 0.000 1.601 41 M HN 0.461 nan 8.290 nan 0.000 0.459 42 I N 3.427 123.780 120.570 -0.361 0.000 2.378 42 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 42 I C -1.126 174.644 176.117 -0.577 0.000 0.992 42 I CA -0.445 60.653 61.300 -0.337 0.000 1.154 42 I CB 1.140 38.978 38.000 -0.270 0.000 1.315 42 I HN 0.499 nan 8.210 nan 0.000 0.448 43 F N 5.110 124.888 119.950 -0.287 0.000 2.467 43 F HA 0.410 4.937 4.527 -0.000 0.000 0.336 43 F C 0.303 175.882 175.800 -0.369 0.000 1.123 43 F CA -0.316 57.535 58.000 -0.248 0.000 0.964 43 F CB 1.307 40.202 39.000 -0.175 0.000 1.136 43 F HN 0.334 nan 8.300 nan 0.000 0.447 44 F N 0.859 120.789 119.950 -0.032 0.000 2.720 44 F HA 0.244 4.771 4.527 -0.000 0.000 0.301 44 F C 0.224 175.942 175.800 -0.137 0.000 1.103 44 F CA -0.202 57.763 58.000 -0.058 0.000 1.291 44 F CB 0.125 39.084 39.000 -0.068 0.000 1.086 44 F HN 0.348 nan 8.300 nan 0.000 0.592 45 N N -1.881 116.780 118.700 -0.065 0.000 2.571 45 N HA 0.326 5.066 4.740 -0.000 0.000 0.273 45 N C -0.747 174.630 175.510 -0.222 0.000 1.340 45 N CA -0.697 52.150 53.050 -0.339 0.000 0.789 45 N CB 1.130 38.934 38.487 -1.139 0.000 1.514 45 N HN -0.310 nan 8.380 nan 0.000 0.499 46 S N -0.000 115.553 115.700 -0.245 0.000 2.572 46 S HA 0.442 4.912 4.470 -0.000 0.000 0.267 46 S C -0.172 174.372 174.600 -0.093 0.000 1.361 46 S CA -0.077 58.034 58.200 -0.148 0.000 1.009 46 S CB 0.277 63.431 63.200 -0.078 0.000 0.888 46 S HN 0.523 nan 8.310 nan 0.000 0.553 47 S N 0.619 116.247 115.700 -0.121 0.000 2.602 47 S HA 0.294 4.764 4.470 -0.000 0.000 0.301 47 S C -0.352 174.180 174.600 -0.113 0.000 1.091 47 S CA -0.757 57.411 58.200 -0.054 0.000 0.895 47 S CB 0.400 63.610 63.200 0.016 0.000 1.090 47 S HN 0.603 nan 8.310 nan 0.000 0.449 48 L N 4.122 125.336 121.223 -0.016 0.000 2.590 48 L HA 0.400 4.740 4.340 -0.000 0.000 0.181 48 L C 2.187 179.064 176.870 0.011 0.000 1.134 48 L CA 0.427 55.252 54.840 -0.024 0.000 0.850 48 L CB -0.446 41.612 42.059 -0.001 0.000 1.172 48 L HN 0.812 nan 8.230 nan 0.000 0.498 49 R N -0.324 120.209 120.500 0.055 0.000 2.070 49 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 49 R C 2.063 178.428 176.300 0.108 0.000 1.138 49 R CA 2.430 58.572 56.100 0.070 0.000 0.936 49 R CB -0.700 29.646 30.300 0.078 0.000 0.839 49 R HN 0.365 nan 8.270 nan 0.000 0.429 50 T N 0.563 115.227 114.554 0.184 0.000 2.746 50 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 50 T C 1.749 176.630 174.700 0.301 0.000 1.039 50 T CA 1.534 63.798 62.100 0.273 0.000 1.142 50 T CB -0.234 68.868 68.868 0.390 0.000 0.866 50 T HN 0.303 nan 8.240 nan 0.000 0.444 51 R N 0.252 120.879 120.500 0.213 0.000 2.083 51 R HA -0.102 4.238 4.340 -0.000 0.000 0.237 51 R C 2.089 178.434 176.300 0.075 0.000 1.137 51 R CA 1.383 57.524 56.100 0.068 0.000 0.951 51 R CB -0.351 29.741 30.300 -0.348 0.000 0.851 51 R HN 0.232 nan 8.270 nan 0.000 0.434 52 L N 0.597 121.843 121.223 0.039 0.000 2.049 52 L HA -0.063 4.277 4.340 -0.000 0.000 0.203 52 L C 2.711 179.608 176.870 0.045 0.000 1.074 52 L CA 2.077 56.936 54.840 0.031 0.000 0.749 52 L CB -0.914 41.151 42.059 0.010 0.000 0.907 52 L HN 0.358 nan 8.230 nan 0.000 0.439 53 S N -1.803 113.925 115.700 0.048 0.000 2.374 53 S HA -0.238 4.231 4.470 -0.000 0.000 0.227 53 S C 1.924 176.541 174.600 0.029 0.000 1.037 53 S CA 1.960 60.174 58.200 0.023 0.000 1.024 53 S CB -1.073 62.135 63.200 0.014 0.000 0.861 53 S HN 0.470 nan 8.310 nan 0.000 0.456 54 T N 2.216 116.824 114.554 0.089 0.000 2.821 54 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 54 T C 2.032 176.784 174.700 0.087 0.000 1.046 54 T CA 1.526 63.689 62.100 0.104 0.000 1.139 54 T CB -0.372 68.634 68.868 0.231 0.000 0.871 54 T HN 0.570 nan 8.240 nan 0.000 0.454 55 Q N 0.583 120.440 119.800 0.094 0.000 2.079 55 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 55 Q C 2.398 178.424 176.000 0.043 0.000 0.974 55 Q CA 1.163 57.011 55.803 0.077 0.000 0.840 55 Q CB -0.179 28.602 28.738 0.071 0.000 0.898 55 Q HN 0.230 nan 8.270 nan 0.000 0.430 56 K N 1.264 121.678 120.400 0.024 0.000 2.032 56 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 56 K C 1.873 178.445 176.600 -0.047 0.000 1.048 56 K CA 1.572 57.858 56.287 -0.001 0.000 0.927 56 K CB -0.627 31.864 32.500 -0.014 0.000 0.712 56 K HN 0.183 nan 8.250 nan 0.000 0.441 57 A N 0.608 123.390 122.820 -0.063 0.000 1.892 57 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 57 A C 2.414 179.949 177.584 -0.082 0.000 1.188 57 A CA 2.521 54.493 52.037 -0.108 0.000 0.631 57 A CB -1.289 17.636 19.000 -0.125 0.000 0.822 57 A HN 0.451 nan 8.150 nan 0.000 0.447 58 A N -0.483 122.320 122.820 -0.029 0.000 1.940 58 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 58 A C 2.170 179.767 177.584 0.021 0.000 1.176 58 A CA 1.578 53.617 52.037 0.003 0.000 0.631 58 A CB -0.605 18.424 19.000 0.048 0.000 0.814 58 A HN 0.497 nan 8.150 nan 0.000 0.446 59 L N -0.344 120.899 121.223 0.033 0.000 2.093 59 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 59 L C 2.109 179.037 176.870 0.097 0.000 1.085 59 L CA 0.928 55.818 54.840 0.084 0.000 0.755 59 L CB -0.648 41.481 42.059 0.116 0.000 0.904 59 L HN 0.344 nan 8.230 nan 0.000 0.435 60 N N 0.471 119.130 118.700 -0.069 0.000 2.205 60 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 60 N C 1.530 177.010 175.510 -0.051 0.000 1.015 60 N CA 1.222 54.097 53.050 -0.292 0.000 0.862 60 N CB -0.140 38.081 38.487 -0.443 0.000 0.986 60 N HN 0.361 nan 8.380 nan 0.000 0.429 61 L N -0.444 120.780 121.223 0.002 0.000 2.653 61 L HA 0.256 4.596 4.340 -0.000 0.000 0.231 61 L C 1.013 177.930 176.870 0.079 0.000 1.153 61 L CA -0.157 54.714 54.840 0.051 0.000 0.933 61 L CB -0.263 41.802 42.059 0.010 0.000 1.175 61 L HN 0.085 nan 8.230 nan 0.000 0.473 62 G N 0.534 109.397 108.800 0.105 0.000 2.225 62 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 62 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 62 G C 0.320 175.263 174.900 0.072 0.000 1.024 62 G CA 0.368 45.528 45.100 0.100 0.000 0.784 62 G HN 0.313 nan 8.290 nan 0.000 0.507 63 M N -0.571 119.067 119.600 0.064 0.000 2.245 63 M HA 0.274 4.754 4.480 -0.000 0.000 0.292 63 M C 0.802 177.138 176.300 0.060 0.000 1.176 63 M CA -0.274 55.061 55.300 0.058 0.000 1.035 63 M CB 0.576 33.208 32.600 0.054 0.000 1.440 63 M HN 0.226 nan 8.290 nan 0.000 0.494 64 N N -0.548 118.188 118.700 0.060 0.000 2.473 64 N HA 0.488 5.228 4.740 -0.000 0.000 0.291 64 N C -1.566 173.983 175.510 0.066 0.000 1.083 64 N CA -0.606 52.478 53.050 0.058 0.000 0.951 64 N CB 1.696 40.216 38.487 0.055 0.000 1.164 64 N HN 0.195 nan 8.380 nan 0.000 0.480 65 V N 3.172 123.125 119.914 0.064 0.000 2.588 65 V HA 0.467 4.587 4.120 -0.000 0.000 0.304 65 V C -0.405 175.729 176.094 0.066 0.000 1.042 65 V CA -0.598 61.746 62.300 0.073 0.000 0.877 65 V CB 1.614 33.483 31.823 0.076 0.000 0.996 65 V HN 0.571 nan 8.190 nan 0.000 0.425 66 I N 4.765 125.379 120.570 0.074 0.000 2.439 66 I HA 0.404 4.574 4.170 -0.000 0.000 0.283 66 I C -0.694 175.468 176.117 0.075 0.000 1.023 66 I CA -0.705 60.633 61.300 0.064 0.000 1.100 66 I CB 2.068 40.106 38.000 0.063 0.000 1.238 66 I HN 0.265 nan 8.210 nan 0.000 0.445 67 V N 6.931 126.889 119.914 0.073 0.000 2.407 67 V HA 0.338 4.458 4.120 -0.000 0.000 0.278 67 V C -0.093 176.046 176.094 0.075 0.000 1.037 67 V CA -0.483 61.881 62.300 0.106 0.000 0.900 67 V CB 1.948 33.835 31.823 0.107 0.000 0.983 67 V HN 0.450 nan 8.190 nan 0.000 0.459 68 L N 4.748 126.022 121.223 0.085 0.000 2.319 68 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 68 L C -0.694 176.190 176.870 0.024 0.000 1.005 68 L CA -0.175 54.683 54.840 0.030 0.000 0.828 68 L CB 1.733 43.799 42.059 0.012 0.000 1.227 68 L HN 0.586 nan 8.230 nan 0.000 0.415 69 D N 6.199 126.590 120.400 -0.015 0.000 2.564 69 D HA 0.244 4.884 4.640 -0.000 0.000 0.226 69 D C 0.665 176.902 176.300 -0.106 0.000 1.149 69 D CA -0.023 53.950 54.000 -0.045 0.000 0.994 69 D CB 0.847 41.605 40.800 -0.068 0.000 1.029 69 D HN 0.513 nan 8.370 nan 0.000 0.517 70 I N 1.914 122.377 120.570 -0.179 0.000 2.932 70 I HA -0.243 3.927 4.170 -0.000 0.000 0.295 70 I C 1.003 177.033 176.117 -0.145 0.000 1.227 70 I CA 0.776 61.959 61.300 -0.196 0.000 1.429 70 I CB 0.346 38.119 38.000 -0.378 0.000 1.339 70 I HN 0.410 nan 8.210 nan 0.000 0.589 71 N N 2.541 121.193 118.700 -0.080 0.000 2.884 71 N HA -0.212 4.528 4.740 -0.000 0.000 0.193 71 N C 0.740 176.210 175.510 -0.066 0.000 1.204 71 N CA 1.608 54.635 53.050 -0.039 0.000 1.296 71 N CB -0.723 37.755 38.487 -0.014 0.000 0.951 71 N HN 0.690 nan 8.380 nan 0.000 0.548 72 Q N -0.232 119.514 119.800 -0.090 0.000 2.252 72 Q HA 0.258 4.598 4.340 -0.000 0.000 0.195 72 Q C 2.116 178.034 176.000 -0.137 0.000 0.974 72 Q CA 1.225 56.969 55.803 -0.097 0.000 0.846 72 Q CB -0.123 28.563 28.738 -0.087 0.000 0.943 72 Q HN 0.390 nan 8.270 nan 0.000 0.516 73 G N 0.292 109.006 108.800 -0.143 0.000 2.603 73 G HA2 0.281 4.241 3.960 -0.000 0.000 0.214 73 G HA3 0.281 4.241 3.960 -0.000 0.000 0.214 73 G C 0.500 175.234 174.900 -0.276 0.000 1.140 73 G CA 0.621 45.613 45.100 -0.180 0.000 0.800 73 G HN 0.346 nan 8.290 nan 0.000 0.533 74 A N -0.469 122.202 122.820 -0.249 0.000 3.068 74 A HA 0.728 5.048 4.320 -0.000 0.000 0.229 74 A C -1.234 176.096 177.584 -0.423 0.000 1.561 74 A CA -0.838 51.003 52.037 -0.327 0.000 0.876 74 A CB 0.332 19.291 19.000 -0.069 0.000 1.700 74 A HN 0.245 nan 8.150 nan 0.000 0.535 75 W N 0.588 121.899 121.300 0.020 0.000 2.478 75 W HA 0.553 5.213 4.660 -0.000 0.000 0.318 75 W C -0.243 176.298 176.519 0.036 0.000 1.062 75 W CA -0.550 56.811 57.345 0.026 0.000 1.210 75 W CB 0.856 30.335 29.460 0.031 0.000 1.325 75 W HN 0.443 nan 8.180 nan 0.000 0.496 76 K N 3.233 123.778 120.400 0.241 0.000 2.484 76 K HA 0.122 4.442 4.320 -0.000 0.000 0.280 76 K C -0.207 176.499 176.600 0.176 0.000 1.013 76 K CA -0.017 56.373 56.287 0.172 0.000 1.029 76 K CB 0.325 32.904 32.500 0.132 0.000 0.902 76 K HN 0.348 nan 8.250 nan 0.000 0.481 77 L N 2.071 123.392 121.223 0.164 0.000 2.357 77 L HA 0.232 4.572 4.340 -0.000 0.000 0.273 77 L C 0.282 177.158 176.870 0.010 0.000 1.080 77 L CA -0.784 54.120 54.840 0.107 0.000 0.803 77 L CB 0.941 43.094 42.059 0.156 0.000 1.174 77 L HN 0.569 nan 8.230 nan 0.000 0.443 78 E N 0.491 120.622 120.200 -0.115 0.000 2.115 78 E HA 0.102 4.452 4.350 -0.000 0.000 0.282 78 E C 0.402 176.715 176.600 -0.478 0.000 0.987 78 E CA -0.193 56.077 56.400 -0.217 0.000 0.797 78 E CB 1.582 31.179 29.700 -0.172 0.000 1.086 78 E HN 0.565 nan 8.360 nan 0.000 0.397 79 T N 2.504 116.913 114.554 -0.242 0.000 2.978 79 T HA -0.002 4.348 4.350 -0.000 0.000 0.262 79 T C 0.382 175.025 174.700 -0.095 0.000 1.063 79 T CA 0.487 62.486 62.100 -0.168 0.000 1.140 79 T CB -0.087 68.764 68.868 -0.029 0.000 0.886 79 T HN 0.540 nan 8.240 nan 0.000 0.470 80 E N 1.430 121.597 120.200 -0.055 0.000 2.338 80 E HA 0.212 4.562 4.350 -0.000 0.000 0.272 80 E C -0.092 176.658 176.600 0.249 0.000 1.029 80 E CA -0.570 55.869 56.400 0.064 0.000 0.872 80 E CB 0.655 30.366 29.700 0.019 0.000 1.015 80 E HN 0.276 nan 8.360 nan 0.000 0.417 81 R N 2.215 122.849 120.500 0.224 0.000 2.500 81 R HA 0.339 4.679 4.340 -0.000 0.000 0.277 81 R C 0.403 176.755 176.300 0.086 0.000 1.026 81 R CA 0.752 56.968 56.100 0.192 0.000 1.058 81 R CB 0.834 31.190 30.300 0.094 0.000 1.078 81 R HN 0.781 nan 8.270 nan 0.000 0.509 82 G N 1.465 110.281 108.800 0.026 0.000 2.147 82 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 82 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 82 G C -0.279 174.637 174.900 0.026 0.000 1.005 82 G CA 0.244 45.349 45.100 0.009 0.000 0.713 82 G HN 0.429 nan 8.290 nan 0.000 0.515 83 V N 0.713 120.660 119.914 0.055 0.000 2.837 83 V HA 0.569 4.689 4.120 -0.000 0.000 0.310 83 V C 1.073 177.192 176.094 0.041 0.000 1.059 83 V CA -0.819 61.511 62.300 0.049 0.000 1.004 83 V CB 1.876 33.738 31.823 0.066 0.000 1.045 83 V HN 0.262 nan 8.190 nan 0.000 0.465 84 I N 3.158 123.745 120.570 0.028 0.000 2.291 84 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 84 I C 0.498 176.631 176.117 0.027 0.000 1.064 84 I CA 0.027 61.340 61.300 0.020 0.000 1.269 84 I CB 0.926 38.932 38.000 0.011 0.000 1.418 84 I HN 0.541 nan 8.210 nan 0.000 0.485 85 M N 6.135 125.755 119.600 0.033 0.000 3.705 85 M HA -0.008 4.472 4.480 -0.000 0.000 0.191 85 M C -0.006 176.305 176.300 0.017 0.000 1.570 85 M CA 0.192 55.512 55.300 0.034 0.000 1.714 85 M CB -0.759 31.868 32.600 0.046 0.000 1.148 85 M HN 0.458 nan 8.290 nan 0.000 0.547 86 D N -0.640 119.770 120.400 0.016 0.000 3.058 86 D HA 0.353 4.993 4.640 -0.000 0.000 0.272 86 D C 0.427 176.736 176.300 0.015 0.000 1.350 86 D CA -0.215 53.791 54.000 0.011 0.000 0.863 86 D CB 0.249 41.054 40.800 0.008 0.000 1.064 86 D HN 0.420 nan 8.370 nan 0.000 0.488 87 G N -0.069 108.742 108.800 0.019 0.000 3.111 87 G HA2 0.099 4.059 3.960 -0.000 0.000 0.158 87 G HA3 0.099 4.059 3.960 -0.000 0.000 0.158 87 G C 0.251 175.170 174.900 0.031 0.000 1.161 87 G CA -0.092 45.022 45.100 0.023 0.000 1.025 87 G HN 0.082 nan 8.290 nan 0.000 0.619 88 D N 0.209 120.630 120.400 0.035 0.000 2.126 88 D HA -0.055 4.585 4.640 -0.000 0.000 0.190 88 D C 0.733 177.070 176.300 0.062 0.000 1.001 88 D CA 1.182 55.211 54.000 0.047 0.000 0.841 88 D CB 0.023 40.849 40.800 0.043 0.000 0.949 88 D HN 0.091 nan 8.370 nan 0.000 0.446 89 K N 0.455 120.887 120.400 0.055 0.000 2.218 89 K HA 0.182 4.502 4.320 -0.000 0.000 0.276 89 K C 0.913 177.543 176.600 0.050 0.000 1.022 89 K CA -0.013 56.314 56.287 0.067 0.000 0.946 89 K CB 1.054 33.582 32.500 0.046 0.000 1.000 89 K HN -0.055 nan 8.250 nan 0.000 0.468 90 E N 0.980 121.218 120.200 0.063 0.000 2.340 90 E HA 0.018 4.368 4.350 -0.000 0.000 0.198 90 E C -0.392 176.150 176.600 -0.098 0.000 0.961 90 E CA 0.450 56.820 56.400 -0.050 0.000 0.905 90 E CB 0.668 30.294 29.700 -0.124 0.000 0.884 90 E HN 0.629 nan 8.360 nan 0.000 0.491 91 E N -0.054 120.147 120.200 0.002 0.000 2.288 91 E HA 0.169 4.519 4.350 -0.000 0.000 0.268 91 E C -1.073 175.574 176.600 0.077 0.000 0.885 91 E CA -0.563 55.847 56.400 0.017 0.000 0.767 91 E CB 1.544 31.269 29.700 0.043 0.000 1.220 91 E HN -0.053 nan 8.360 nan 0.000 0.427 92 H N 4.019 123.093 119.070 0.008 0.000 2.463 92 H HA 0.144 4.700 4.556 -0.000 0.000 0.332 92 H C 0.783 176.126 175.328 0.025 0.000 1.127 92 H CA -0.403 55.656 56.048 0.018 0.000 1.238 92 H CB 1.848 31.606 29.762 -0.006 0.000 1.478 92 H HN 0.617 nan 8.280 nan 0.000 0.499 93 L N 4.723 125.921 121.223 -0.042 0.000 2.129 93 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 93 L C 1.950 178.916 176.870 0.159 0.000 1.087 93 L CA 1.438 56.320 54.840 0.070 0.000 0.757 93 L CB -0.582 41.476 42.059 -0.002 0.000 0.896 93 L HN 0.715 nan 8.230 nan 0.000 0.434 94 L N -0.790 120.685 121.223 0.420 0.000 2.191 94 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 94 L C 2.417 179.280 176.870 -0.012 0.000 1.103 94 L CA 0.943 55.842 54.840 0.099 0.000 0.769 94 L CB -0.578 41.431 42.059 -0.082 0.000 0.908 94 L HN 0.366 nan 8.230 nan 0.000 0.438 95 E N -0.039 120.182 120.200 0.036 0.000 2.127 95 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 95 E C 2.321 178.921 176.600 -0.000 0.000 0.964 95 E CA 1.015 57.411 56.400 -0.007 0.000 0.832 95 E CB -0.453 29.250 29.700 0.004 0.000 0.790 95 E HN 0.326 nan 8.360 nan 0.000 0.465 96 A N 2.337 125.178 122.820 0.035 0.000 1.869 96 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 96 A C 2.412 179.979 177.584 -0.029 0.000 1.203 96 A CA 1.811 53.873 52.037 0.041 0.000 0.638 96 A CB -1.012 18.041 19.000 0.089 0.000 0.831 96 A HN 0.188 nan 8.150 nan 0.000 0.450 97 I N -0.060 120.426 120.570 -0.140 0.000 2.099 97 I HA -0.213 3.957 4.170 -0.000 0.000 0.239 97 I C -0.454 175.579 176.117 -0.139 0.000 1.066 97 I CA 1.896 63.018 61.300 -0.296 0.000 1.324 97 I CB -1.319 36.386 38.000 -0.492 0.000 1.037 97 I HN 0.234 nan 8.210 nan 0.000 0.401 98 P HA -0.131 nan 4.420 nan 0.000 0.215 98 P C 1.978 179.215 177.300 -0.105 0.000 1.153 98 P CA 1.244 64.301 63.100 -0.072 0.000 0.853 98 P CB 0.005 31.665 31.700 -0.067 0.000 0.788 99 V N -0.703 119.156 119.914 -0.091 0.000 2.255 99 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 99 V C 2.420 178.385 176.094 -0.215 0.000 1.051 99 V CA 2.100 64.324 62.300 -0.126 0.000 1.018 99 V CB -1.226 30.599 31.823 0.003 0.000 0.641 99 V HN 0.103 nan 8.190 nan 0.000 0.445 100 M N 0.317 119.883 119.600 -0.057 0.000 2.149 100 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 100 M C 2.269 178.535 176.300 -0.057 0.000 1.064 100 M CA 2.126 57.437 55.300 0.019 0.000 1.102 100 M CB -0.987 31.681 32.600 0.114 0.000 1.369 100 M HN 0.492 nan 8.290 nan 0.000 0.408 101 G N -0.577 108.178 108.800 -0.075 0.000 2.470 101 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.220 101 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.220 101 G C 1.441 176.253 174.900 -0.148 0.000 1.121 101 G CA 0.764 45.828 45.100 -0.060 0.000 0.766 101 G HN 0.481 nan 8.290 nan 0.000 0.553 102 C N -0.586 118.498 119.300 -0.359 0.000 2.419 102 C HA 0.014 4.473 4.460 -0.000 0.000 0.281 102 C C 1.836 176.598 174.990 -0.380 0.000 1.336 102 C CA 0.392 59.117 59.018 -0.488 0.000 1.770 102 C CB -1.040 26.195 27.740 -0.841 0.000 1.929 102 C HN 0.637 nan 8.230 nan 0.000 0.509 103 Y N -0.492 119.833 120.300 0.042 0.000 2.555 103 Y HA 0.294 4.844 4.550 -0.000 0.000 0.259 103 Y C 1.141 177.067 175.900 0.044 0.000 1.179 103 Y CA -0.789 57.335 58.100 0.041 0.000 1.230 103 Y CB -0.234 38.250 38.460 0.040 0.000 1.146 103 Y HN 0.470 nan 8.280 nan 0.000 0.526 104 C N -2.977 116.402 119.300 0.131 0.000 3.318 104 C HA 0.499 4.958 4.460 -0.000 0.000 0.329 104 C C 0.437 175.474 174.990 0.078 0.000 1.449 104 C CA -0.686 58.397 59.018 0.109 0.000 1.397 104 C CB 1.924 29.730 27.740 0.110 0.000 1.810 104 C HN 0.263 nan 8.230 nan 0.000 0.449 105 D N -0.098 120.350 120.400 0.080 0.000 2.470 105 D HA 0.322 4.962 4.640 -0.000 0.000 0.238 105 D C 0.109 176.458 176.300 0.082 0.000 1.054 105 D CA 1.016 55.057 54.000 0.070 0.000 0.896 105 D CB 0.781 41.619 40.800 0.064 0.000 1.118 105 D HN 0.588 nan 8.370 nan 0.000 0.497 106 I N 1.155 121.787 120.570 0.104 0.000 2.686 106 I HA 0.360 4.529 4.170 -0.000 0.000 0.295 106 I C -0.873 175.317 176.117 0.122 0.000 1.114 106 I CA -0.743 60.642 61.300 0.140 0.000 1.038 106 I CB 3.142 41.258 38.000 0.194 0.000 1.238 106 I HN -0.331 nan 8.210 nan 0.000 0.420 107 I N 3.183 123.795 120.570 0.070 0.000 2.509 107 I HA 0.568 4.738 4.170 -0.000 0.000 0.293 107 I C 0.120 175.941 176.117 -0.493 0.000 1.020 107 I CA -0.501 60.747 61.300 -0.087 0.000 1.088 107 I CB 2.213 40.214 38.000 0.001 0.000 1.267 107 I HN 0.656 nan 8.210 nan 0.000 0.430 108 G N 5.243 113.591 108.800 -0.752 0.000 2.478 108 G HA2 0.656 4.616 3.960 -0.000 0.000 0.317 108 G HA3 0.656 4.616 3.960 -0.000 0.000 0.317 108 G C -1.123 173.282 174.900 -0.824 0.000 1.259 108 G CA -0.350 43.883 45.100 -1.445 0.000 0.933 108 G HN 0.332 nan 8.290 nan 0.000 0.478 109 V N 1.835 121.299 119.914 -0.750 0.000 2.656 109 V HA 0.632 4.752 4.120 -0.000 0.000 0.307 109 V C -0.072 175.744 176.094 -0.464 0.000 1.051 109 V CA -1.098 60.820 62.300 -0.637 0.000 0.893 109 V CB 1.886 33.217 31.823 -0.819 0.000 0.999 109 V HN 0.864 nan 8.190 nan 0.000 0.426 110 R N 2.341 122.601 120.500 -0.400 0.000 2.393 110 R HA 0.713 5.053 4.340 -0.000 0.000 0.315 110 R C -0.873 175.420 176.300 -0.011 0.000 0.952 110 R CA -0.107 55.864 56.100 -0.215 0.000 0.842 110 R CB 1.603 31.752 30.300 -0.253 0.000 1.163 110 R HN 0.772 nan 8.270 nan 0.000 0.450 111 S N 5.800 121.504 115.700 0.006 0.000 2.571 111 S HA 0.347 4.817 4.470 -0.000 0.000 0.238 111 S C -0.936 173.736 174.600 0.119 0.000 1.153 111 S CA -0.701 57.493 58.200 -0.009 0.000 1.141 111 S CB 0.100 63.158 63.200 -0.236 0.000 1.133 111 S HN 0.447 nan 8.310 nan 0.000 0.464 112 F N 2.748 122.638 119.950 -0.101 0.000 2.589 112 F HA 0.388 4.915 4.527 -0.000 0.000 0.352 112 F C 1.401 177.107 175.800 -0.155 0.000 1.168 112 F CA -0.757 57.159 58.000 -0.140 0.000 1.353 112 F CB 0.079 39.005 39.000 -0.123 0.000 1.116 112 F HN 0.660 nan 8.300 nan 0.000 0.608 113 A N 4.046 126.826 122.820 -0.067 0.000 2.498 113 A HA 0.166 4.486 4.320 -0.000 0.000 0.239 113 A C 1.264 178.784 177.584 -0.107 0.000 1.068 113 A CA -0.299 51.680 52.037 -0.097 0.000 0.766 113 A CB 0.135 19.017 19.000 -0.196 0.000 1.003 113 A HN 0.830 nan 8.150 nan 0.000 0.497 114 R N 1.399 121.953 120.500 0.091 0.000 2.276 114 R HA 0.161 4.501 4.340 -0.000 0.000 0.196 114 R C -0.302 176.145 176.300 0.245 0.000 0.961 114 R CA 0.293 56.471 56.100 0.131 0.000 1.024 114 R CB -0.164 30.247 30.300 0.186 0.000 0.940 114 R HN 0.858 nan 8.270 nan 0.000 0.480 115 F N 0.483 120.559 119.950 0.211 0.000 3.084 115 F HA -0.332 4.195 4.527 -0.000 0.000 0.286 115 F C 0.827 176.746 175.800 0.198 0.000 0.855 115 F CA 0.165 58.252 58.000 0.145 0.000 1.091 115 F CB -0.846 38.133 39.000 -0.035 0.000 1.177 115 F HN 0.268 nan 8.300 nan 0.000 0.542 116 E N -0.140 120.305 120.200 0.409 0.000 2.251 116 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 116 E C 0.859 177.608 176.600 0.248 0.000 0.964 116 E CA 0.331 56.879 56.400 0.248 0.000 0.868 116 E CB 0.233 30.012 29.700 0.131 0.000 0.828 116 E HN 0.262 nan 8.360 nan 0.000 0.481 117 N N 0.269 119.165 118.700 0.327 0.000 2.542 117 N HA 0.067 4.807 4.740 -0.000 0.000 0.288 117 N C -0.075 175.579 175.510 0.240 0.000 1.115 117 N CA -0.121 53.069 53.050 0.234 0.000 0.924 117 N CB 1.417 39.998 38.487 0.157 0.000 1.526 117 N HN -0.087 nan 8.380 nan 0.000 0.515 118 R N 2.493 122.944 120.500 -0.081 0.000 2.096 118 R HA -0.147 4.193 4.340 -0.000 0.000 0.240 118 R C 1.237 177.516 176.300 -0.035 0.000 1.139 118 R CA 1.751 57.535 56.100 -0.526 0.000 0.952 118 R CB 0.123 29.790 30.300 -1.056 0.000 0.854 118 R HN 0.698 nan 8.270 nan 0.000 0.436 119 E N -0.807 119.398 120.200 0.009 0.000 2.058 119 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 119 E C 1.811 178.514 176.600 0.173 0.000 0.997 119 E CA 1.555 58.008 56.400 0.088 0.000 0.801 119 E CB -0.260 29.478 29.700 0.064 0.000 0.746 119 E HN 0.381 nan 8.360 nan 0.000 0.450 120 Y N 1.978 122.330 120.300 0.086 0.000 2.128 120 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 120 Y C 1.883 177.854 175.900 0.120 0.000 1.154 120 Y CA 2.112 60.269 58.100 0.094 0.000 1.149 120 Y CB -0.179 38.337 38.460 0.094 0.000 0.976 120 Y HN 0.063 nan 8.280 nan 0.000 0.505 121 D N -1.011 119.542 120.400 0.256 0.000 2.077 121 D HA -0.207 4.433 4.640 -0.000 0.000 0.196 121 D C 2.028 178.369 176.300 0.069 0.000 0.986 121 D CA 1.773 55.883 54.000 0.183 0.000 0.829 121 D CB -0.796 40.279 40.800 0.459 0.000 0.983 121 D HN 0.397 nan 8.370 nan 0.000 0.453 122 Y N 1.037 121.394 120.300 0.096 0.000 2.421 122 Y HA -0.030 4.520 4.550 -0.000 0.000 0.292 122 Y C 1.897 177.818 175.900 0.035 0.000 1.136 122 Y CA 0.658 58.817 58.100 0.098 0.000 1.255 122 Y CB -0.137 38.405 38.460 0.136 0.000 0.991 122 Y HN -0.020 nan 8.280 nan 0.000 0.552 123 N N 0.391 119.146 118.700 0.091 0.000 2.461 123 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 123 N C -0.131 175.339 175.510 -0.067 0.000 1.134 123 N CA 0.626 53.686 53.050 0.016 0.000 0.878 123 N CB -0.098 38.393 38.487 0.007 0.000 0.972 123 N HN 0.239 nan 8.380 nan 0.000 0.456 124 E N -0.086 120.042 120.200 -0.120 0.000 2.228 124 E HA -0.171 4.179 4.350 -0.000 0.000 0.213 124 E C 1.019 177.498 176.600 -0.201 0.000 1.282 124 E CA 0.061 56.361 56.400 -0.166 0.000 0.707 124 E CB -1.719 27.918 29.700 -0.105 0.000 1.150 124 E HN 0.085 nan 8.360 nan 0.000 0.362 125 V N 0.089 119.792 119.914 -0.351 0.000 2.231 125 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 125 V C 2.438 178.423 176.094 -0.183 0.000 1.054 125 V CA 2.534 64.644 62.300 -0.317 0.000 1.015 125 V CB -0.357 31.108 31.823 -0.596 0.000 0.638 125 V HN 0.422 nan 8.190 nan 0.000 0.444 126 I N -0.563 119.875 120.570 -0.221 0.000 2.076 126 I HA -0.270 3.900 4.170 -0.000 0.000 0.237 126 I C 2.423 178.595 176.117 0.091 0.000 1.059 126 I CA 2.067 63.345 61.300 -0.036 0.000 1.317 126 I CB -0.473 37.464 38.000 -0.106 0.000 1.037 126 I HN 0.307 nan 8.210 nan 0.000 0.398 127 I N 1.301 121.859 120.570 -0.020 0.000 2.315 127 I HA -0.337 3.833 4.170 -0.000 0.000 0.251 127 I C 2.128 178.277 176.117 0.053 0.000 1.125 127 I CA 1.845 63.137 61.300 -0.012 0.000 1.392 127 I CB -0.593 37.352 38.000 -0.091 0.000 1.065 127 I HN 0.248 nan 8.210 nan 0.000 0.424 128 N N 0.157 118.858 118.700 0.002 0.000 2.270 128 N HA -0.144 4.596 4.740 -0.000 0.000 0.181 128 N C 1.782 177.272 175.510 -0.034 0.000 1.016 128 N CA 1.088 54.126 53.050 -0.019 0.000 0.870 128 N CB -0.149 38.307 38.487 -0.051 0.000 0.979 128 N HN 0.604 nan 8.380 nan 0.000 0.431 129 Q N -0.743 119.058 119.800 0.002 0.000 2.224 129 Q HA -0.028 4.312 4.340 -0.000 0.000 0.203 129 Q C 1.449 177.400 176.000 -0.082 0.000 0.970 129 Q CA 0.813 56.575 55.803 -0.070 0.000 0.865 129 Q CB -0.056 28.706 28.738 0.040 0.000 0.922 129 Q HN 0.308 nan 8.270 nan 0.000 0.445 130 F N 0.410 120.329 119.950 -0.052 0.000 2.146 130 F HA -0.147 4.379 4.527 -0.000 0.000 0.298 130 F C 2.021 177.788 175.800 -0.056 0.000 1.096 130 F CA 0.935 58.922 58.000 -0.023 0.000 1.275 130 F CB -0.113 38.875 39.000 -0.020 0.000 1.008 130 F HN 0.017 nan 8.300 nan 0.000 0.480 131 I N -0.696 119.939 120.570 0.109 0.000 2.226 131 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 131 I C 2.300 178.378 176.117 -0.065 0.000 1.100 131 I CA 1.181 62.496 61.300 0.026 0.000 1.374 131 I CB -0.404 37.600 38.000 0.007 0.000 1.057 131 I HN 0.123 nan 8.210 nan 0.000 0.413 132 Q N -0.104 119.574 119.800 -0.204 0.000 2.049 132 Q HA -0.125 4.215 4.340 -0.000 0.000 0.198 132 Q C 1.800 177.570 176.000 -0.384 0.000 0.971 132 Q CA 1.479 57.042 55.803 -0.400 0.000 0.833 132 Q CB 0.049 28.320 28.738 -0.777 0.000 0.896 132 Q HN 0.545 nan 8.270 nan 0.000 0.434 133 H N -2.024 117.028 119.070 -0.030 0.000 2.755 133 H HA 0.290 4.846 4.556 -0.000 0.000 0.273 133 H C 1.734 177.021 175.328 -0.069 0.000 1.055 133 H CA 0.805 56.820 56.048 -0.056 0.000 1.191 133 H CB 0.278 29.992 29.762 -0.080 0.000 1.536 133 H HN 0.265 nan 8.280 nan 0.000 0.529 134 S N 0.329 116.044 115.700 0.025 0.000 2.406 134 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 134 S C 1.954 176.568 174.600 0.023 0.000 1.020 134 S CA 0.919 59.130 58.200 0.020 0.000 0.965 134 S CB -0.316 62.942 63.200 0.096 0.000 0.798 134 S HN 0.533 nan 8.310 nan 0.000 0.488 135 G N 1.260 110.078 108.800 0.030 0.000 2.143 135 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.248 135 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.248 135 G C 0.032 174.949 174.900 0.029 0.000 0.991 135 G CA 0.237 45.351 45.100 0.023 0.000 0.689 135 G HN 0.607 nan 8.290 nan 0.000 0.522 136 R N -0.931 119.596 120.500 0.046 0.000 2.799 136 R HA 0.533 4.873 4.340 -0.000 0.000 0.270 136 R C -3.024 173.321 176.300 0.074 0.000 1.010 136 R CA -2.138 53.997 56.100 0.058 0.000 0.916 136 R CB 0.525 30.865 30.300 0.066 0.000 1.228 136 R HN 0.002 nan 8.270 nan 0.000 0.469 137 P HA 0.169 nan 4.420 nan 0.000 0.271 137 P C -0.650 176.730 177.300 0.135 0.000 1.220 137 P CA -0.193 62.972 63.100 0.109 0.000 0.768 137 P CB 0.645 32.414 31.700 0.115 0.000 0.848 138 V N 4.949 124.942 119.914 0.132 0.000 2.555 138 V HA 0.589 4.709 4.120 -0.000 0.000 0.302 138 V C -0.259 175.946 176.094 0.184 0.000 1.038 138 V CA -0.436 61.919 62.300 0.092 0.000 0.887 138 V CB 1.040 32.896 31.823 0.055 0.000 0.991 138 V HN 0.428 nan 8.190 nan 0.000 0.434 139 F N 1.937 121.930 119.950 0.072 0.000 2.551 139 F HA 0.783 5.310 4.527 -0.000 0.000 0.316 139 F C 0.011 175.858 175.800 0.078 0.000 1.089 139 F CA -1.032 57.058 58.000 0.149 0.000 0.915 139 F CB 1.770 40.894 39.000 0.206 0.000 1.186 139 F HN 0.368 nan 8.300 nan 0.000 0.456 140 S N 3.716 119.593 115.700 0.296 0.000 2.523 140 S HA 0.363 4.833 4.470 -0.000 0.000 0.275 140 S C 0.219 174.945 174.600 0.209 0.000 1.281 140 S CA -0.638 57.625 58.200 0.105 0.000 1.050 140 S CB 0.304 63.540 63.200 0.060 0.000 0.937 140 S HN 0.824 nan 8.310 nan 0.000 0.492 141 M N 3.573 123.165 119.600 -0.012 0.000 2.560 141 M HA 0.327 4.807 4.480 -0.000 0.000 0.297 141 M C -0.160 176.036 176.300 -0.172 0.000 1.201 141 M CA 0.140 55.455 55.300 0.024 0.000 0.973 141 M CB -0.352 32.149 32.600 -0.165 0.000 1.401 141 M HN 0.887 nan 8.290 nan 0.000 0.497 142 E N 0.372 120.433 120.200 -0.231 0.000 7.511 142 E HA 0.009 4.359 4.350 -0.000 0.000 0.215 142 E C -1.517 174.990 176.600 -0.155 0.000 0.871 142 E CA -0.087 56.070 56.400 -0.406 0.000 1.658 142 E CB -0.260 29.022 29.700 -0.697 0.000 0.896 142 E HN 0.427 nan 8.360 nan 0.000 0.262 143 A N 3.207 125.945 122.820 -0.137 0.000 2.951 143 A HA 0.895 5.215 4.320 -0.000 0.000 0.239 143 A C 1.256 178.757 177.584 -0.138 0.000 1.623 143 A CA 0.404 52.370 52.037 -0.118 0.000 0.868 143 A CB -0.011 18.919 19.000 -0.117 0.000 1.712 143 A HN 1.047 nan 8.150 nan 0.000 0.558 144 A N -1.685 121.045 122.820 -0.150 0.000 1.970 144 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 144 A C 1.792 179.215 177.584 -0.267 0.000 1.170 144 A CA 2.408 54.342 52.037 -0.172 0.000 0.645 144 A CB -0.755 18.166 19.000 -0.130 0.000 0.816 144 A HN 1.392 nan 8.150 nan 0.000 0.447 145 T N -4.643 109.727 114.554 -0.306 0.000 3.058 145 T HA 0.443 4.793 4.350 -0.000 0.000 0.278 145 T C 0.568 175.042 174.700 -0.376 0.000 0.974 145 T CA -0.432 61.413 62.100 -0.426 0.000 0.893 145 T CB 0.233 68.769 68.868 -0.554 0.000 1.138 145 T HN 0.350 nan 8.240 nan 0.000 0.529 146 R N -0.378 119.992 120.500 -0.217 0.000 2.831 146 R HA 0.580 4.920 4.340 -0.000 0.000 0.266 146 R C -1.564 174.724 176.300 -0.020 0.000 1.051 146 R CA -0.878 55.142 56.100 -0.133 0.000 0.943 146 R CB 1.079 31.361 30.300 -0.031 0.000 1.228 146 R HN 0.158 nan 8.270 nan 0.000 0.467 147 H N 1.472 120.487 119.070 -0.092 0.000 3.061 147 H HA 0.139 4.695 4.556 -0.000 0.000 0.210 147 H C -2.250 173.046 175.328 -0.052 0.000 1.326 147 H CA -1.941 54.075 56.048 -0.053 0.000 1.380 147 H CB 0.517 30.237 29.762 -0.069 0.000 2.147 147 H HN 0.328 nan 8.280 nan 0.000 0.562 148 P HA -0.207 nan 4.420 nan 0.000 0.216 148 P C 1.777 179.122 177.300 0.075 0.000 1.157 148 P CA 0.954 64.053 63.100 -0.000 0.000 0.880 148 P CB 0.733 32.264 31.700 -0.281 0.000 0.791 149 L N -0.961 120.483 121.223 0.369 0.000 2.081 149 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 149 L C 3.092 179.896 176.870 -0.111 0.000 1.080 149 L CA 1.755 56.758 54.840 0.271 0.000 0.754 149 L CB -0.886 41.358 42.059 0.308 0.000 0.893 149 L HN 0.065 nan 8.230 nan 0.000 0.433 150 Q N -0.188 119.357 119.800 -0.425 0.000 1.990 150 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 150 Q C 2.278 178.030 176.000 -0.414 0.000 0.980 150 Q CA 2.320 57.801 55.803 -0.536 0.000 0.832 150 Q CB -0.285 27.884 28.738 -0.949 0.000 0.897 150 Q HN 0.308 nan 8.270 nan 0.000 0.427 151 S N 0.426 115.807 115.700 -0.531 0.000 2.365 151 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 151 S C 1.512 175.603 174.600 -0.849 0.000 1.039 151 S CA 1.234 59.010 58.200 -0.706 0.000 1.033 151 S CB -0.672 61.834 63.200 -1.156 0.000 0.887 151 S HN 0.499 nan 8.310 nan 0.000 0.447 152 F N 2.741 121.902 119.950 -1.316 0.000 2.126 152 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 152 F C 2.386 177.924 175.800 -0.436 0.000 1.096 152 F CA 0.814 58.227 58.000 -0.978 0.000 1.255 152 F CB -1.257 37.413 39.000 -0.550 0.000 0.997 152 F HN 0.183 nan 8.300 nan 0.000 0.479 153 A N 0.129 122.751 122.820 -0.330 0.000 1.898 153 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 153 A C 2.045 179.505 177.584 -0.208 0.000 1.181 153 A CA 1.683 53.520 52.037 -0.333 0.000 0.620 153 A CB -0.960 17.875 19.000 -0.274 0.000 0.819 153 A HN 0.402 nan 8.150 nan 0.000 0.442 154 D N -0.210 120.087 120.400 -0.172 0.000 2.133 154 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 154 D C 1.856 178.117 176.300 -0.065 0.000 0.997 154 D CA 1.545 55.493 54.000 -0.086 0.000 0.840 154 D CB -0.467 40.301 40.800 -0.054 0.000 0.947 154 D HN 0.367 nan 8.370 nan 0.000 0.452 155 L N 1.116 122.304 121.223 -0.059 0.000 1.994 155 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 155 L C 2.278 179.190 176.870 0.069 0.000 1.071 155 L CA 1.379 56.246 54.840 0.046 0.000 0.745 155 L CB -0.599 41.566 42.059 0.176 0.000 0.892 155 L HN -0.015 nan 8.230 nan 0.000 0.431 156 I N -0.518 120.047 120.570 -0.008 0.000 2.194 156 I HA -0.356 3.814 4.170 -0.000 0.000 0.246 156 I C 2.515 178.647 176.117 0.026 0.000 1.093 156 I CA 1.968 63.215 61.300 -0.088 0.000 1.355 156 I CB -0.904 36.870 38.000 -0.375 0.000 1.046 156 I HN 0.555 nan 8.210 nan 0.000 0.413 157 T N -0.373 114.174 114.554 -0.012 0.000 2.904 157 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 157 T C 1.842 176.599 174.700 0.096 0.000 1.059 157 T CA 0.899 63.038 62.100 0.065 0.000 1.137 157 T CB -0.427 68.413 68.868 -0.047 0.000 0.879 157 T HN 0.279 nan 8.240 nan 0.000 0.467 158 I N 0.777 121.309 120.570 -0.064 0.000 2.252 158 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 158 I C 3.018 179.114 176.117 -0.035 0.000 1.102 158 I CA 1.268 62.362 61.300 -0.343 0.000 1.385 158 I CB -0.345 37.307 38.000 -0.581 0.000 1.064 158 I HN 0.261 nan 8.210 nan 0.000 0.414 159 E N 0.701 120.989 120.200 0.146 0.000 2.077 159 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 159 E C 1.967 178.710 176.600 0.238 0.000 0.989 159 E CA 1.265 57.808 56.400 0.238 0.000 0.800 159 E CB -0.249 29.670 29.700 0.365 0.000 0.746 159 E HN 0.526 nan 8.360 nan 0.000 0.452 160 E N -0.565 119.854 120.200 0.365 0.000 2.118 160 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 160 E C 1.184 177.854 176.600 0.117 0.000 0.992 160 E CA 1.081 57.666 56.400 0.308 0.000 0.804 160 E CB 0.036 30.012 29.700 0.461 0.000 0.741 160 E HN 0.258 nan 8.360 nan 0.000 0.458 161 Y N 0.495 120.850 120.300 0.093 0.000 2.462 161 Y HA 0.142 4.692 4.550 -0.000 0.000 0.253 161 Y C 0.294 176.370 175.900 0.293 0.000 1.095 161 Y CA -0.109 58.030 58.100 0.065 0.000 1.283 161 Y CB 0.302 38.578 38.460 -0.308 0.000 1.138 161 Y HN -0.097 nan 8.280 nan 0.000 0.522 162 K N 0.510 121.223 120.400 0.522 0.000 2.527 162 K HA -0.029 4.290 4.320 -0.000 0.000 0.278 162 K C 0.300 177.071 176.600 0.285 0.000 0.981 162 K CA 0.168 56.759 56.287 0.506 0.000 1.009 162 K CB 0.747 33.417 32.500 0.284 0.000 0.895 162 K HN -0.164 nan 8.250 nan 0.000 0.493 163 K N 0.445 120.987 120.400 0.238 0.000 2.361 163 K HA 0.049 4.369 4.320 -0.000 0.000 0.194 163 K C 0.009 176.663 176.600 0.091 0.000 1.032 163 K CA 0.709 57.075 56.287 0.132 0.000 1.048 163 K CB 0.611 33.163 32.500 0.086 0.000 0.842 163 K HN 0.965 nan 8.250 nan 0.000 0.526 164 T N -5.232 109.382 114.554 0.100 0.000 2.865 164 T HA 0.642 4.992 4.350 -0.000 0.000 0.294 164 T C 1.022 175.768 174.700 0.077 0.000 1.119 164 T CA -0.420 61.724 62.100 0.073 0.000 1.007 164 T CB 1.611 70.517 68.868 0.063 0.000 1.225 164 T HN -0.152 nan 8.240 nan 0.000 0.515 165 A N 0.892 123.755 122.820 0.073 0.000 1.883 165 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 165 A C 1.375 179.033 177.584 0.124 0.000 1.186 165 A CA 1.043 53.135 52.037 0.092 0.000 0.624 165 A CB -0.527 18.520 19.000 0.079 0.000 0.822 165 A HN 0.761 nan 8.150 nan 0.000 0.444 166 R N -0.035 120.529 120.500 0.106 0.000 2.564 166 R HA 0.291 4.631 4.340 -0.000 0.000 0.282 166 R C -2.817 173.523 176.300 0.066 0.000 1.573 166 R CA -1.684 54.500 56.100 0.140 0.000 1.588 166 R CB 1.058 31.456 30.300 0.164 0.000 1.154 166 R HN 0.367 nan 8.270 nan 0.000 0.606 167 P HA -0.058 nan 4.420 nan 0.000 0.271 167 P C -0.830 176.509 177.300 0.065 0.000 1.233 167 P CA -0.245 62.870 63.100 0.024 0.000 0.789 167 P CB 0.957 32.713 31.700 0.092 0.000 0.951 168 K N 1.137 121.617 120.400 0.134 0.000 2.264 168 K HA 0.344 4.664 4.320 -0.000 0.000 0.277 168 K C -1.146 175.589 176.600 0.225 0.000 1.067 168 K CA -0.615 55.768 56.287 0.160 0.000 0.900 168 K CB 0.347 32.918 32.500 0.119 0.000 1.124 168 K HN 0.170 nan 8.250 nan 0.000 0.469 169 V N 5.316 125.398 119.914 0.279 0.000 2.357 169 V HA 0.269 4.389 4.120 -0.000 0.000 0.284 169 V C -0.449 175.912 176.094 0.445 0.000 1.018 169 V CA -0.917 61.605 62.300 0.370 0.000 0.841 169 V CB 1.506 33.526 31.823 0.327 0.000 0.991 169 V HN 0.487 nan 8.190 nan 0.000 0.437 170 V N 6.248 126.355 119.914 0.322 0.000 2.384 170 V HA 0.458 4.578 4.120 -0.000 0.000 0.287 170 V C -0.014 176.282 176.094 0.338 0.000 1.020 170 V CA -0.436 62.006 62.300 0.236 0.000 0.850 170 V CB 1.635 33.440 31.823 -0.029 0.000 0.987 170 V HN 0.927 nan 8.190 nan 0.000 0.436 171 M N 4.628 124.510 119.600 0.470 0.000 2.157 171 M HA 0.517 4.997 4.480 -0.000 0.000 0.354 171 M C -0.302 176.285 176.300 0.477 0.000 1.170 171 M CA 0.223 55.846 55.300 0.538 0.000 1.060 171 M CB 1.269 34.326 32.600 0.762 0.000 1.615 171 M HN 0.738 nan 8.290 nan 0.000 0.460 172 T N 4.733 119.573 114.554 0.477 0.000 2.841 172 T HA 0.380 4.730 4.350 -0.000 0.000 0.283 172 T C -1.281 173.735 174.700 0.525 0.000 1.000 172 T CA -0.473 61.983 62.100 0.593 0.000 0.977 172 T CB 0.685 69.996 68.868 0.738 0.000 0.979 172 T HN 0.788 nan 8.240 nan 0.000 0.446 173 W N 4.399 125.806 121.300 0.179 0.000 2.093 173 W HA 0.586 5.246 4.660 -0.000 0.000 0.352 173 W C -0.507 175.940 176.519 -0.119 0.000 1.294 173 W CA 0.278 57.404 57.345 -0.365 0.000 1.290 173 W CB 0.394 29.201 29.460 -1.088 0.000 1.149 173 W HN 0.854 nan 8.180 nan 0.000 0.606 174 A N 4.691 126.902 122.820 -1.014 0.000 2.604 174 A HA 0.534 4.854 4.320 -0.000 0.000 0.295 174 A C -2.806 173.748 177.584 -1.716 0.000 1.067 174 A CA -1.504 50.059 52.037 -0.789 0.000 0.683 174 A CB 1.382 20.227 19.000 -0.259 0.000 1.281 174 A HN 0.433 nan 8.150 nan 0.000 0.407 175 P HA 0.276 nan 4.420 nan 0.000 0.275 175 P C -1.135 175.952 177.300 -0.355 0.000 1.227 175 P CA 0.490 63.173 63.100 -0.696 0.000 0.781 175 P CB 0.765 32.369 31.700 -0.161 0.000 0.906 176 H N 3.738 122.630 119.070 -0.296 0.000 2.974 176 H HA 0.246 4.802 4.556 -0.000 0.000 0.366 176 H C -2.030 173.275 175.328 -0.039 0.000 1.155 176 H CA -1.760 54.198 56.048 -0.150 0.000 1.186 176 H CB 2.579 32.247 29.762 -0.156 0.000 1.799 176 H HN 0.184 nan 8.280 nan 0.000 0.541 177 P HA 0.040 nan 4.420 nan 0.000 0.233 177 P C -0.091 177.346 177.300 0.229 0.000 1.167 177 P CA 0.564 63.724 63.100 0.100 0.000 0.770 177 P CB 1.075 32.763 31.700 -0.019 0.000 0.837 178 R N 0.409 121.186 120.500 0.462 0.000 2.854 178 R HA 0.463 4.803 4.340 -0.000 0.000 0.271 178 R C -2.606 173.795 176.300 0.168 0.000 0.996 178 R CA -2.444 53.814 56.100 0.263 0.000 0.961 178 R CB 1.563 32.006 30.300 0.238 0.000 1.182 178 R HN -0.071 nan 8.270 nan 0.000 0.479 179 P HA 0.132 nan 4.420 nan 0.000 0.280 179 P C -0.839 176.621 177.300 0.267 0.000 1.300 179 P CA 0.140 63.384 63.100 0.241 0.000 0.785 179 P CB 0.584 32.441 31.700 0.262 0.000 0.874 180 L N 6.099 127.429 121.223 0.178 0.000 2.344 180 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 180 L C -2.115 174.861 176.870 0.176 0.000 1.035 180 L CA -2.917 51.945 54.840 0.036 0.000 0.807 180 L CB 1.279 43.249 42.059 -0.149 0.000 1.237 180 L HN 0.109 nan 8.230 nan 0.000 0.442 181 P HA -0.013 nan 4.420 nan 0.000 0.271 181 P C -0.481 176.874 177.300 0.092 0.000 1.233 181 P CA -0.275 62.744 63.100 -0.135 0.000 0.789 181 P CB 0.351 31.794 31.700 -0.428 0.000 0.951 182 Q N 0.443 120.322 119.800 0.131 0.000 2.204 182 Q HA 0.199 4.539 4.340 -0.000 0.000 0.209 182 Q C 1.263 177.138 176.000 -0.209 0.000 0.861 182 Q CA 0.073 55.873 55.803 -0.006 0.000 0.971 182 Q CB -0.381 28.357 28.738 -0.001 0.000 1.095 182 Q HN 0.393 nan 8.270 nan 0.000 0.486 183 A N 1.358 124.052 122.820 -0.211 0.000 1.883 183 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 183 A C 2.243 179.707 177.584 -0.201 0.000 1.186 183 A CA 1.809 53.685 52.037 -0.268 0.000 0.624 183 A CB -0.753 18.087 19.000 -0.267 0.000 0.822 183 A HN 0.211 nan 8.150 nan 0.000 0.444 184 V N 0.426 120.270 119.914 -0.118 0.000 2.295 184 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 184 V C -0.077 176.005 176.094 -0.019 0.000 1.049 184 V CA 2.518 64.802 62.300 -0.027 0.000 1.024 184 V CB -1.491 30.324 31.823 -0.012 0.000 0.648 184 V HN 0.384 nan 8.190 nan 0.000 0.447 185 P HA -0.093 nan 4.420 nan 0.000 0.214 185 P C 1.338 178.522 177.300 -0.193 0.000 1.163 185 P CA 1.358 64.363 63.100 -0.159 0.000 0.883 185 P CB -0.129 31.190 31.700 -0.636 0.000 0.788 186 N N -0.839 117.608 118.700 -0.422 0.000 2.036 186 N HA -0.158 4.582 4.740 -0.000 0.000 0.195 186 N C 1.955 177.210 175.510 -0.425 0.000 1.037 186 N CA 1.574 54.197 53.050 -0.712 0.000 0.855 186 N CB -1.331 36.232 38.487 -1.540 0.000 1.033 186 N HN 0.051 nan 8.380 nan 0.000 0.423 187 S N -0.005 115.523 115.700 -0.287 0.000 2.359 187 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 187 S C 1.815 176.470 174.600 0.092 0.000 1.035 187 S CA 0.820 59.003 58.200 -0.028 0.000 1.018 187 S CB -0.460 62.723 63.200 -0.028 0.000 0.876 187 S HN 0.321 nan 8.310 nan 0.000 0.448 188 F N 2.341 122.212 119.950 -0.132 0.000 2.069 188 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 188 F C 2.333 178.021 175.800 -0.186 0.000 1.113 188 F CA 1.274 59.135 58.000 -0.232 0.000 1.214 188 F CB -1.137 37.681 39.000 -0.303 0.000 0.978 188 F HN 0.253 nan 8.300 nan 0.000 0.474 189 A N 0.024 122.840 122.820 -0.007 0.000 1.865 189 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 189 A C 2.231 179.766 177.584 -0.081 0.000 1.191 189 A CA 1.974 54.032 52.037 0.035 0.000 0.623 189 A CB -1.327 17.875 19.000 0.336 0.000 0.826 189 A HN 0.583 nan 8.150 nan 0.000 0.444 190 E N -1.461 118.783 120.200 0.073 0.000 2.086 190 E HA -0.289 4.061 4.350 -0.000 0.000 0.200 190 E C 1.761 178.286 176.600 -0.125 0.000 1.012 190 E CA 1.950 58.387 56.400 0.062 0.000 0.812 190 E CB -0.291 29.533 29.700 0.206 0.000 0.743 190 E HN 0.771 nan 8.360 nan 0.000 0.453 191 W N -0.269 120.838 121.300 -0.322 0.000 2.409 191 W HA -0.051 4.609 4.660 -0.000 0.000 0.299 191 W C 2.397 178.583 176.519 -0.556 0.000 1.203 191 W CA 0.479 57.590 57.345 -0.389 0.000 1.298 191 W CB -0.337 28.909 29.460 -0.357 0.000 1.127 191 W HN 0.171 nan 8.180 nan 0.000 0.528 192 M N 0.287 119.498 119.600 -0.647 0.000 2.086 192 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 192 M C 1.551 177.512 176.300 -0.564 0.000 1.067 192 M CA 1.396 56.153 55.300 -0.904 0.000 1.116 192 M CB -1.887 29.567 32.600 -1.910 0.000 1.348 192 M HN 0.022 nan 8.290 nan 0.000 0.407 193 N N 0.677 119.145 118.700 -0.387 0.000 2.348 193 N HA -0.073 4.667 4.740 -0.000 0.000 0.185 193 N C 1.415 176.808 175.510 -0.195 0.000 1.019 193 N CA 1.393 54.356 53.050 -0.146 0.000 0.880 193 N CB -0.232 38.232 38.487 -0.038 0.000 0.965 193 N HN 0.402 nan 8.380 nan 0.000 0.437 194 A N -0.031 122.618 122.820 -0.285 0.000 2.238 194 A HA 0.051 4.371 4.320 -0.000 0.000 0.208 194 A C 1.224 178.627 177.584 -0.302 0.000 1.177 194 A CA 0.525 52.384 52.037 -0.296 0.000 0.804 194 A CB -0.242 18.520 19.000 -0.396 0.000 0.823 194 A HN 0.376 nan 8.150 nan 0.000 0.482 195 T N -2.696 111.638 114.554 -0.367 0.000 2.922 195 T HA 0.403 4.753 4.350 -0.000 0.000 0.281 195 T C 0.070 174.599 174.700 -0.285 0.000 1.005 195 T CA -0.008 61.816 62.100 -0.459 0.000 0.982 195 T CB 1.257 69.517 68.868 -1.013 0.000 1.158 195 T HN 0.207 nan 8.240 nan 0.000 0.566 196 D N -1.049 119.222 120.400 -0.214 0.000 2.358 196 D HA 0.071 4.711 4.640 -0.000 0.000 0.224 196 D C -0.032 176.357 176.300 0.148 0.000 1.123 196 D CA -0.429 53.561 54.000 -0.017 0.000 0.833 196 D CB -0.502 40.307 40.800 0.015 0.000 0.946 196 D HN 0.670 nan 8.370 nan 0.000 0.505 197 Y N 1.012 121.309 120.300 -0.004 0.000 2.330 197 Y HA 0.095 4.645 4.550 -0.000 0.000 0.341 197 Y C 1.172 177.120 175.900 0.081 0.000 1.278 197 Y CA -0.887 57.231 58.100 0.029 0.000 1.453 197 Y CB 0.957 39.408 38.460 -0.015 0.000 1.342 197 Y HN -0.098 nan 8.280 nan 0.000 0.590 198 E N 2.365 122.733 120.200 0.280 0.000 2.001 198 E HA 0.104 4.454 4.350 -0.000 0.000 0.279 198 E C -1.734 175.050 176.600 0.308 0.000 1.045 198 E CA -0.426 56.109 56.400 0.225 0.000 0.833 198 E CB 0.238 30.034 29.700 0.159 0.000 1.077 198 E HN 0.354 nan 8.360 nan 0.000 0.397 199 F N 5.258 125.271 119.950 0.106 0.000 2.415 199 F HA 0.410 4.937 4.527 -0.000 0.000 0.348 199 F C -1.195 174.666 175.800 0.101 0.000 1.119 199 F CA -0.902 57.157 58.000 0.099 0.000 1.069 199 F CB 1.052 40.080 39.000 0.046 0.000 1.124 199 F HN 0.119 nan 8.300 nan 0.000 0.472 200 V N 7.436 127.196 119.914 -0.257 0.000 2.709 200 V HA 0.469 4.589 4.120 -0.000 0.000 0.308 200 V C -0.304 175.543 176.094 -0.412 0.000 1.062 200 V CA -0.862 61.249 62.300 -0.314 0.000 0.901 200 V CB 2.015 33.814 31.823 -0.041 0.000 1.003 200 V HN 0.592 nan 8.190 nan 0.000 0.425 201 I N 2.928 123.297 120.570 -0.335 0.000 2.378 201 I HA 0.531 4.700 4.170 -0.000 0.000 0.291 201 I C -0.140 176.007 176.117 0.050 0.000 0.992 201 I CA -0.198 61.052 61.300 -0.083 0.000 1.154 201 I CB 2.090 40.059 38.000 -0.051 0.000 1.315 201 I HN 0.634 nan 8.210 nan 0.000 0.448 202 T N 6.160 120.857 114.554 0.240 0.000 2.840 202 T HA 0.528 4.878 4.350 -0.000 0.000 0.287 202 T C -0.936 174.013 174.700 0.415 0.000 0.991 202 T CA -0.413 61.838 62.100 0.251 0.000 0.964 202 T CB 0.294 69.400 68.868 0.397 0.000 0.954 202 T HN 0.807 nan 8.240 nan 0.000 0.438 203 H N 2.060 121.224 119.070 0.156 0.000 3.017 203 H HA 0.556 5.112 4.556 -0.000 0.000 0.346 203 H C -3.401 171.611 175.328 -0.526 0.000 1.286 203 H CA -2.213 53.604 56.048 -0.385 0.000 1.120 203 H CB 0.673 30.295 29.762 -0.233 0.000 1.860 203 H HN 0.295 nan 8.280 nan 0.000 0.542 204 P HA 0.008 nan 4.420 nan 0.000 0.272 204 P C -0.046 177.359 177.300 0.175 0.000 1.240 204 P CA -0.228 62.660 63.100 -0.353 0.000 0.791 204 P CB 0.642 31.818 31.700 -0.873 0.000 0.978 205 E N 0.661 121.039 120.200 0.297 0.000 2.414 205 E HA 0.158 4.508 4.350 -0.000 0.000 0.263 205 E C 1.368 178.075 176.600 0.179 0.000 1.000 205 E CA 1.347 57.951 56.400 0.340 0.000 0.914 205 E CB -0.107 29.684 29.700 0.152 0.000 0.948 205 E HN 0.805 nan 8.360 nan 0.000 0.444 206 G N 3.070 111.985 108.800 0.192 0.000 2.234 206 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.235 206 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.235 206 G C 0.485 175.314 174.900 -0.117 0.000 0.997 206 G CA 0.001 45.094 45.100 -0.012 0.000 0.623 206 G HN 0.546 nan 8.290 nan 0.000 0.514 207 Y N 2.928 123.197 120.300 -0.052 0.000 2.583 207 Y HA 0.303 4.853 4.550 -0.000 0.000 0.294 207 Y C 1.048 176.769 175.900 -0.299 0.000 1.170 207 Y CA 0.151 58.132 58.100 -0.199 0.000 1.265 207 Y CB 0.279 38.353 38.460 -0.643 0.000 1.119 207 Y HN 0.342 nan 8.280 nan 0.000 0.522 208 E N 0.794 121.034 120.200 0.066 0.000 2.384 208 E HA 0.079 4.429 4.350 -0.000 0.000 0.266 208 E C -0.268 176.434 176.600 0.170 0.000 1.012 208 E CA -0.040 56.431 56.400 0.118 0.000 0.901 208 E CB 1.441 31.355 29.700 0.356 0.000 0.967 208 E HN 0.360 nan 8.360 nan 0.000 0.435 209 L N 1.209 122.468 121.223 0.060 0.000 2.468 209 L HA 0.134 4.474 4.340 -0.000 0.000 0.254 209 L C 0.981 177.779 176.870 -0.120 0.000 1.171 209 L CA -0.801 53.978 54.840 -0.101 0.000 0.809 209 L CB 0.293 42.223 42.059 -0.216 0.000 1.155 209 L HN 0.513 nan 8.230 nan 0.000 0.473 210 D N 1.092 121.203 120.400 -0.482 0.000 2.493 210 D HA -0.019 4.621 4.640 -0.000 0.000 0.240 210 D C -1.765 174.540 176.300 0.008 0.000 1.142 210 D CA -1.124 52.692 54.000 -0.307 0.000 0.872 210 D CB 1.542 42.171 40.800 -0.285 0.000 1.173 210 D HN 0.187 nan 8.370 nan 0.000 0.467 211 P HA -0.215 nan 4.420 nan 0.000 0.216 211 P C 1.223 178.516 177.300 -0.012 0.000 1.154 211 P CA 2.204 65.329 63.100 0.041 0.000 0.865 211 P CB -0.021 31.705 31.700 0.042 0.000 0.789 212 K N -1.387 118.950 120.400 -0.105 0.000 2.281 212 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 212 K C 1.590 178.014 176.600 -0.294 0.000 1.046 212 K CA 1.614 57.757 56.287 -0.241 0.000 0.938 212 K CB -0.957 31.315 32.500 -0.380 0.000 0.737 212 K HN 0.172 nan 8.250 nan 0.000 0.458 213 F N 0.722 120.661 119.950 -0.018 0.000 2.317 213 F HA 0.012 4.539 4.527 -0.000 0.000 0.290 213 F C 2.252 178.063 175.800 0.018 0.000 1.075 213 F CA -0.003 57.987 58.000 -0.016 0.000 1.380 213 F CB 0.053 39.031 39.000 -0.038 0.000 1.093 213 F HN -0.247 nan 8.300 nan 0.000 0.524 214 V N 0.197 120.232 119.914 0.200 0.000 2.392 214 V HA -0.167 3.952 4.120 -0.000 0.000 0.249 214 V C 1.936 178.110 176.094 0.134 0.000 1.059 214 V CA 1.426 63.820 62.300 0.157 0.000 1.051 214 V CB -1.567 30.328 31.823 0.120 0.000 0.658 214 V HN 0.620 nan 8.190 nan 0.000 0.455 215 G N 1.202 110.052 108.800 0.083 0.000 2.583 215 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.292 215 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.292 215 G C 0.144 175.078 174.900 0.056 0.000 1.203 215 G CA 0.602 45.733 45.100 0.051 0.000 0.987 215 G HN 0.923 nan 8.290 nan 0.000 0.554 216 N N 0.802 119.537 118.700 0.059 0.000 2.458 216 N HA 0.627 5.367 4.740 -0.000 0.000 0.274 216 N C 0.154 175.702 175.510 0.063 0.000 1.242 216 N CA 0.884 53.965 53.050 0.052 0.000 0.904 216 N CB 0.803 39.312 38.487 0.037 0.000 1.206 216 N HN 1.076 nan 8.380 nan 0.000 0.510 217 A N 0.574 123.437 122.820 0.072 0.000 2.340 217 A HA 0.375 4.695 4.320 -0.000 0.000 0.268 217 A C 0.407 177.966 177.584 -0.041 0.000 1.100 217 A CA -0.753 51.296 52.037 0.019 0.000 0.803 217 A CB 0.467 19.431 19.000 -0.060 0.000 1.043 217 A HN 0.497 nan 8.150 nan 0.000 0.488 218 R N 1.614 122.075 120.500 -0.064 0.000 2.489 218 R HA 0.351 4.691 4.340 -0.000 0.000 0.287 218 R C -1.311 174.943 176.300 -0.077 0.000 1.053 218 R CA 0.011 56.090 56.100 -0.036 0.000 1.036 218 R CB 0.214 30.508 30.300 -0.010 0.000 0.966 218 R HN 0.426 nan 8.270 nan 0.000 0.432 219 V N 4.558 124.453 119.914 -0.032 0.000 2.334 219 V HA 0.170 4.290 4.120 -0.000 0.000 0.281 219 V C -0.465 175.578 176.094 -0.085 0.000 1.016 219 V CA -0.613 61.629 62.300 -0.096 0.000 0.832 219 V CB 1.199 32.974 31.823 -0.079 0.000 0.999 219 V HN 0.722 nan 8.190 nan 0.000 0.439 220 E N 3.183 123.321 120.200 -0.104 0.000 2.133 220 E HA 0.382 4.732 4.350 -0.000 0.000 0.274 220 E C -0.321 176.251 176.600 -0.047 0.000 0.930 220 E CA -0.352 56.053 56.400 0.009 0.000 0.770 220 E CB 0.984 30.724 29.700 0.066 0.000 1.104 220 E HN 0.532 nan 8.360 nan 0.000 0.403 221 Y N 1.572 121.902 120.300 0.051 0.000 2.544 221 Y HA 0.080 4.630 4.550 -0.000 0.000 0.286 221 Y C 0.641 176.644 175.900 0.171 0.000 1.141 221 Y CA 0.435 58.602 58.100 0.111 0.000 1.299 221 Y CB 0.518 39.023 38.460 0.076 0.000 1.030 221 Y HN 0.441 nan 8.280 nan 0.000 0.543 222 D N 0.556 121.076 120.400 0.200 0.000 2.396 222 D HA 0.017 4.657 4.640 -0.000 0.000 0.225 222 D C 0.894 177.181 176.300 -0.022 0.000 1.121 222 D CA -0.011 54.024 54.000 0.057 0.000 0.853 222 D CB 1.058 41.887 40.800 0.049 0.000 1.043 222 D HN 0.294 nan 8.370 nan 0.000 0.500 223 Q N 3.803 123.435 119.800 -0.280 0.000 2.030 223 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 223 Q C 1.706 177.638 176.000 -0.113 0.000 0.986 223 Q CA 1.292 56.916 55.803 -0.299 0.000 0.843 223 Q CB 0.149 28.323 28.738 -0.939 0.000 0.904 223 Q HN 0.542 nan 8.270 nan 0.000 0.420 224 M N 0.483 119.950 119.600 -0.222 0.000 2.195 224 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 224 M C 1.934 178.255 176.300 0.034 0.000 1.066 224 M CA 1.600 56.827 55.300 -0.123 0.000 1.089 224 M CB -0.676 31.840 32.600 -0.140 0.000 1.377 224 M HN 0.204 nan 8.290 nan 0.000 0.411 225 K N -0.299 120.125 120.400 0.040 0.000 2.025 225 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 225 K C 2.082 178.759 176.600 0.128 0.000 1.049 225 K CA 1.392 57.724 56.287 0.075 0.000 0.933 225 K CB -0.171 32.366 32.500 0.063 0.000 0.714 225 K HN 0.284 nan 8.250 nan 0.000 0.438 226 A N 0.916 123.838 122.820 0.169 0.000 1.908 226 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 226 A C 1.931 179.648 177.584 0.221 0.000 1.181 226 A CA 1.432 53.584 52.037 0.191 0.000 0.627 226 A CB -0.768 18.371 19.000 0.232 0.000 0.818 226 A HN 0.214 nan 8.150 nan 0.000 0.445 227 F N 0.403 120.390 119.950 0.061 0.000 2.269 227 F HA -0.030 4.497 4.527 -0.000 0.000 0.301 227 F C 1.109 176.943 175.800 0.056 0.000 1.082 227 F CA 0.721 58.764 58.000 0.071 0.000 1.360 227 F CB -0.484 38.546 39.000 0.049 0.000 1.041 227 F HN 0.267 nan 8.300 nan 0.000 0.512 228 E N 0.247 120.570 120.200 0.207 0.000 2.868 228 E HA 0.093 4.443 4.350 -0.000 0.000 0.246 228 E C 1.242 177.894 176.600 0.086 0.000 0.962 228 E CA 0.663 57.136 56.400 0.122 0.000 0.955 228 E CB -0.350 29.403 29.700 0.089 0.000 0.903 228 E HN 0.457 nan 8.360 nan 0.000 0.524 229 G N 2.688 111.529 108.800 0.069 0.000 2.225 229 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 229 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 229 G C 0.339 175.260 174.900 0.036 0.000 1.024 229 G CA 0.110 45.236 45.100 0.043 0.000 0.784 229 G HN 0.749 nan 8.290 nan 0.000 0.507 230 A N -0.697 122.140 122.820 0.030 0.000 2.386 230 A HA 0.588 4.908 4.320 -0.000 0.000 0.248 230 A C 1.102 178.682 177.584 -0.007 0.000 1.082 230 A CA 0.559 52.605 52.037 0.015 0.000 0.789 230 A CB 0.450 19.412 19.000 -0.062 0.000 1.025 230 A HN 0.223 nan 8.150 nan 0.000 0.490 231 D N -0.457 119.961 120.400 0.030 0.000 2.388 231 D HA 0.207 4.847 4.640 -0.000 0.000 0.208 231 D C -0.850 175.278 176.300 -0.287 0.000 1.035 231 D CA 1.111 55.056 54.000 -0.092 0.000 0.875 231 D CB 0.330 41.153 40.800 0.038 0.000 0.984 231 D HN 0.437 nan 8.370 nan 0.000 0.508 232 F N 0.733 120.732 119.950 0.082 0.000 2.581 232 F HA 0.357 4.884 4.527 -0.000 0.000 0.311 232 F C -0.530 175.309 175.800 0.064 0.000 1.113 232 F CA -0.950 57.125 58.000 0.125 0.000 0.935 232 F CB 2.267 41.353 39.000 0.143 0.000 1.232 232 F HN -0.332 nan 8.300 nan 0.000 0.445 233 I N 3.462 124.161 120.570 0.215 0.000 2.382 233 I HA 0.182 4.352 4.170 -0.000 0.000 0.286 233 I C -1.245 174.909 176.117 0.062 0.000 1.002 233 I CA -0.912 60.434 61.300 0.076 0.000 1.135 233 I CB 1.338 39.378 38.000 0.066 0.000 1.288 233 I HN 0.550 nan 8.210 nan 0.000 0.448 234 Y N 6.236 126.485 120.300 -0.085 0.000 2.478 234 Y HA 0.679 5.229 4.550 -0.000 0.000 0.329 234 Y C 0.129 175.916 175.900 -0.189 0.000 0.967 234 Y CA -0.682 57.224 58.100 -0.324 0.000 1.255 234 Y CB 1.134 39.191 38.460 -0.672 0.000 1.103 234 Y HN 0.650 nan 8.280 nan 0.000 0.497 235 A N 5.113 127.717 122.820 -0.360 0.000 2.303 235 A HA 0.821 5.141 4.320 -0.000 0.000 0.317 235 A C -0.935 176.435 177.584 -0.357 0.000 1.149 235 A CA -0.577 51.417 52.037 -0.071 0.000 0.822 235 A CB 0.960 20.136 19.000 0.293 0.000 1.131 235 A HN 0.616 nan 8.150 nan 0.000 0.493 236 K N 1.364 121.690 120.400 -0.123 0.000 2.592 236 K HA 0.163 4.482 4.320 -0.000 0.000 0.259 236 K C -1.422 175.164 176.600 -0.023 0.000 0.937 236 K CA -0.333 55.853 56.287 -0.167 0.000 0.874 236 K CB 0.908 33.266 32.500 -0.236 0.000 1.339 236 K HN 0.818 nan 8.250 nan 0.000 0.425 237 N N 3.005 121.621 118.700 -0.140 0.000 2.495 237 N HA 0.622 5.362 4.740 -0.000 0.000 0.280 237 N C -1.205 174.327 175.510 0.036 0.000 1.168 237 N CA -0.085 52.713 53.050 -0.420 0.000 0.978 237 N CB 0.781 38.984 38.487 -0.473 0.000 1.191 237 N HN 0.597 nan 8.380 nan 0.000 0.497 238 W N 0.620 121.898 121.300 -0.037 0.000 3.419 238 W HA 0.689 5.349 4.660 -0.000 0.000 0.298 238 W C -1.578 175.198 176.519 0.428 0.000 1.260 238 W CA -1.026 56.424 57.345 0.174 0.000 1.199 238 W CB 0.071 29.645 29.460 0.190 0.000 1.349 238 W HN 0.580 nan 8.180 nan 0.000 0.557 239 A N 2.389 125.569 122.820 0.599 0.000 2.313 239 A HA 0.760 5.080 4.320 -0.000 0.000 0.261 239 A C 0.658 178.522 177.584 0.468 0.000 1.090 239 A CA -0.116 52.203 52.037 0.471 0.000 0.807 239 A CB -0.101 19.019 19.000 0.199 0.000 1.055 239 A HN 1.683 nan 8.150 nan 0.000 0.492 240 A N -0.828 122.036 122.820 0.073 0.000 2.492 240 A HA 0.346 4.665 4.320 -0.000 0.000 0.236 240 A C 0.328 177.986 177.584 0.124 0.000 1.078 240 A CA 1.156 53.130 52.037 -0.104 0.000 0.773 240 A CB -0.150 18.620 19.000 -0.383 0.000 1.023 240 A HN 1.693 nan 8.150 nan 0.000 0.504 241 Y N 0.623 120.972 120.300 0.082 0.000 2.652 241 Y HA 0.358 4.908 4.550 -0.000 0.000 0.274 241 Y C 0.326 176.299 175.900 0.122 0.000 1.148 241 Y CA -0.183 58.044 58.100 0.211 0.000 1.219 241 Y CB 0.010 38.606 38.460 0.227 0.000 1.337 241 Y HN 0.448 nan 8.280 nan 0.000 0.490 242 L N 1.882 123.042 121.223 -0.104 0.000 2.485 242 L HA 0.189 4.529 4.340 -0.000 0.000 0.275 242 L C 1.600 178.347 176.870 -0.205 0.000 1.207 242 L CA 0.726 55.440 54.840 -0.210 0.000 0.855 242 L CB -0.083 41.959 42.059 -0.027 0.000 1.114 242 L HN 0.640 nan 8.230 nan 0.000 0.485 243 G N 2.794 111.460 108.800 -0.224 0.000 2.674 243 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.375 243 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.375 243 G C 0.704 175.534 174.900 -0.117 0.000 1.175 243 G CA 0.773 45.778 45.100 -0.157 0.000 0.925 243 G HN 0.818 nan 8.290 nan 0.000 0.606 244 D N 1.657 122.007 120.400 -0.083 0.000 2.384 244 D HA -0.031 4.609 4.640 -0.000 0.000 0.222 244 D C 1.557 177.819 176.300 -0.064 0.000 0.976 244 D CA 0.792 54.755 54.000 -0.062 0.000 0.915 244 D CB -0.141 40.627 40.800 -0.052 0.000 0.896 244 D HN 0.373 nan 8.370 nan 0.000 0.523 245 N N 0.110 118.758 118.700 -0.086 0.000 2.204 245 N HA -0.067 4.673 4.740 -0.000 0.000 0.219 245 N C 0.073 175.501 175.510 -0.135 0.000 1.151 245 N CA -0.325 52.655 53.050 -0.116 0.000 0.867 245 N CB 0.307 38.698 38.487 -0.160 0.000 1.043 245 N HN 0.189 nan 8.380 nan 0.000 0.516 246 Y N 2.213 122.379 120.300 -0.223 0.000 2.881 246 Y HA 0.101 4.651 4.550 -0.000 0.000 0.335 246 Y C 1.494 177.153 175.900 -0.401 0.000 1.263 246 Y CA 1.001 58.944 58.100 -0.262 0.000 1.572 246 Y CB -0.043 38.291 38.460 -0.210 0.000 1.237 246 Y HN 0.421 nan 8.280 nan 0.000 0.568 247 G N 4.471 112.412 108.800 -1.432 0.000 2.198 247 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 247 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 247 G C -0.160 174.241 174.900 -0.833 0.000 1.025 247 G CA 0.354 44.200 45.100 -2.091 0.000 0.769 247 G HN 0.705 nan 8.290 nan 0.000 0.507 248 Q N -1.194 118.342 119.800 -0.440 0.000 2.387 248 Q HA 0.629 4.968 4.340 -0.000 0.000 0.273 248 Q C 0.111 176.068 176.000 -0.072 0.000 1.089 248 Q CA -1.065 54.624 55.803 -0.191 0.000 0.824 248 Q CB 1.952 30.597 28.738 -0.156 0.000 1.367 248 Q HN 0.332 nan 8.270 nan 0.000 0.443 249 I N 3.129 123.714 120.570 0.024 0.000 2.322 249 I HA 0.007 4.177 4.170 -0.000 0.000 0.292 249 I C 0.881 177.043 176.117 0.075 0.000 1.060 249 I CA 0.147 61.530 61.300 0.138 0.000 1.309 249 I CB 0.452 38.549 38.000 0.162 0.000 1.415 249 I HN 0.538 nan 8.210 nan 0.000 0.492 250 L N 4.145 125.395 121.223 0.046 0.000 2.307 250 L HA 0.124 4.464 4.340 -0.000 0.000 0.211 250 L C 0.954 177.879 176.870 0.092 0.000 1.099 250 L CA 0.633 55.439 54.840 -0.057 0.000 0.816 250 L CB 0.005 41.844 42.059 -0.367 0.000 0.952 250 L HN 0.625 nan 8.230 nan 0.000 0.455 251 S N -1.158 114.700 115.700 0.263 0.000 2.588 251 S HA 0.419 4.889 4.470 -0.000 0.000 0.269 251 S C -0.178 174.630 174.600 0.347 0.000 1.157 251 S CA -0.092 58.245 58.200 0.228 0.000 0.824 251 S CB 1.792 65.057 63.200 0.108 0.000 1.126 251 S HN 0.126 nan 8.310 nan 0.000 0.464 252 T N -0.428 114.287 114.554 0.268 0.000 3.604 252 T HA 0.283 4.633 4.350 -0.000 0.000 0.305 252 T C -0.612 174.218 174.700 0.216 0.000 0.978 252 T CA -0.422 61.817 62.100 0.232 0.000 0.999 252 T CB -0.083 68.865 68.868 0.133 0.000 1.204 252 T HN 0.486 nan 8.240 nan 0.000 0.476 253 D N 2.031 122.608 120.400 0.296 0.000 2.383 253 D HA 0.050 4.690 4.640 -0.000 0.000 0.275 253 D C 1.169 177.660 176.300 0.318 0.000 1.344 253 D CA -0.160 54.020 54.000 0.300 0.000 0.984 253 D CB 0.658 41.690 40.800 0.388 0.000 1.104 253 D HN 0.333 nan 8.370 nan 0.000 0.524 254 R N 3.063 123.674 120.500 0.185 0.000 2.357 254 R HA -0.022 4.318 4.340 -0.000 0.000 0.202 254 R C 1.026 177.404 176.300 0.130 0.000 1.047 254 R CA 0.299 56.476 56.100 0.127 0.000 1.034 254 R CB 0.129 30.465 30.300 0.060 0.000 0.875 254 R HN 0.364 nan 8.270 nan 0.000 0.473 255 N N -0.855 117.953 118.700 0.180 0.000 2.457 255 N HA -0.130 4.610 4.740 -0.000 0.000 0.180 255 N C 0.334 175.862 175.510 0.030 0.000 1.050 255 N CA 0.821 53.912 53.050 0.068 0.000 0.906 255 N CB 0.034 38.537 38.487 0.027 0.000 0.968 255 N HN 0.315 nan 8.380 nan 0.000 0.445 256 W N 1.166 122.506 121.300 0.066 0.000 3.003 256 W HA 0.159 4.819 4.660 -0.000 0.000 0.257 256 W C 0.417 176.944 176.519 0.013 0.000 1.308 256 W CA 0.011 57.406 57.345 0.084 0.000 1.529 256 W CB -0.461 29.169 29.460 0.284 0.000 1.115 256 W HN -0.281 nan 8.180 nan 0.000 0.659 257 T N 2.037 116.689 114.554 0.164 0.000 2.778 257 T HA 0.032 4.382 4.350 -0.000 0.000 0.282 257 T C 0.444 175.155 174.700 0.017 0.000 0.983 257 T CA 0.046 62.181 62.100 0.058 0.000 1.193 257 T CB 0.520 69.391 68.868 0.005 0.000 0.938 257 T HN -0.369 nan 8.240 nan 0.000 0.523 258 V N 4.986 124.932 119.914 0.053 0.000 2.416 258 V HA 0.331 4.451 4.120 -0.000 0.000 0.267 258 V C 1.161 177.210 176.094 -0.075 0.000 1.007 258 V CA 0.235 62.553 62.300 0.030 0.000 1.102 258 V CB -0.459 31.494 31.823 0.217 0.000 1.035 258 V HN 1.038 nan 8.190 nan 0.000 0.473 259 G N 2.704 111.445 108.800 -0.099 0.000 3.016 259 G HA2 0.352 4.312 3.960 -0.000 0.000 0.270 259 G HA3 0.352 4.312 3.960 -0.000 0.000 0.270 259 G C 0.464 175.310 174.900 -0.090 0.000 1.352 259 G CA -0.214 44.823 45.100 -0.104 0.000 1.060 259 G HN 0.478 nan 8.290 nan 0.000 0.538 260 D N -0.740 119.613 120.400 -0.078 0.000 2.178 260 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 260 D C 2.258 178.525 176.300 -0.056 0.000 0.980 260 D CA 0.750 54.717 54.000 -0.055 0.000 0.842 260 D CB -0.022 40.748 40.800 -0.049 0.000 0.948 260 D HN 0.426 nan 8.370 nan 0.000 0.472 261 R N -0.190 120.263 120.500 -0.079 0.000 2.113 261 R HA -0.251 4.089 4.340 -0.000 0.000 0.244 261 R C 2.086 178.317 176.300 -0.115 0.000 1.142 261 R CA 2.023 58.068 56.100 -0.092 0.000 0.953 261 R CB -0.027 30.206 30.300 -0.111 0.000 0.860 261 R HN 0.202 nan 8.270 nan 0.000 0.438 262 Q N -0.781 118.910 119.800 -0.183 0.000 2.096 262 Q HA 0.005 4.345 4.340 -0.000 0.000 0.197 262 Q C 2.111 178.117 176.000 0.011 0.000 0.964 262 Q CA 1.219 56.848 55.803 -0.290 0.000 0.838 262 Q CB -0.015 28.232 28.738 -0.818 0.000 0.906 262 Q HN 0.252 nan 8.270 nan 0.000 0.444 263 M N 0.445 120.102 119.600 0.095 0.000 2.149 263 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 263 M C 2.212 178.583 176.300 0.118 0.000 1.064 263 M CA 1.684 57.104 55.300 0.199 0.000 1.102 263 M CB -1.320 31.350 32.600 0.116 0.000 1.369 263 M HN 0.322 nan 8.290 nan 0.000 0.408 264 A N -0.026 122.823 122.820 0.049 0.000 1.927 264 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 264 A C 2.303 179.912 177.584 0.041 0.000 1.185 264 A CA 2.088 54.140 52.037 0.025 0.000 0.639 264 A CB -1.035 17.964 19.000 -0.002 0.000 0.820 264 A HN 0.345 nan 8.150 nan 0.000 0.451 265 V N 0.740 120.691 119.914 0.063 0.000 3.305 265 V HA -0.060 4.060 4.120 -0.000 0.000 0.269 265 V C 1.646 177.804 176.094 0.108 0.000 1.157 265 V CA 1.357 63.702 62.300 0.075 0.000 1.157 265 V CB -1.783 30.086 31.823 0.077 0.000 0.772 265 V HN 0.811 nan 8.190 nan 0.000 0.498 266 T N -2.062 112.571 114.554 0.132 0.000 2.824 266 T HA 0.090 4.440 4.350 -0.000 0.000 0.277 266 T C 0.481 175.199 174.700 0.029 0.000 0.975 266 T CA -0.471 61.687 62.100 0.096 0.000 0.966 266 T CB 0.622 69.550 68.868 0.101 0.000 1.054 266 T HN 0.307 nan 8.240 nan 0.000 0.533 267 N N 0.936 119.633 118.700 -0.004 0.000 3.091 267 N HA -0.011 4.729 4.740 -0.000 0.000 0.301 267 N C 0.346 175.803 175.510 -0.089 0.000 1.325 267 N CA -0.062 52.967 53.050 -0.035 0.000 1.143 267 N CB -0.970 37.497 38.487 -0.032 0.000 1.450 267 N HN 0.821 nan 8.380 nan 0.000 0.542 268 N N 0.150 118.803 118.700 -0.077 0.000 2.725 268 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 268 N C -0.465 174.902 175.510 -0.238 0.000 1.031 268 N CA 0.018 52.992 53.050 -0.127 0.000 0.720 268 N CB -0.649 37.755 38.487 -0.138 0.000 0.930 268 N HN 0.446 nan 8.380 nan 0.000 0.543 269 A N 0.635 123.349 122.820 -0.177 0.000 2.448 269 A HA 0.318 4.638 4.320 -0.000 0.000 0.239 269 A C -0.052 177.390 177.584 -0.238 0.000 1.080 269 A CA 0.115 52.001 52.037 -0.251 0.000 0.779 269 A CB 0.202 19.140 19.000 -0.103 0.000 1.026 269 A HN 0.400 nan 8.150 nan 0.000 0.499 270 Y N -0.865 119.274 120.300 -0.269 0.000 2.300 270 Y HA 0.410 4.960 4.550 -0.000 0.000 0.328 270 Y C 0.001 175.949 175.900 0.079 0.000 1.270 270 Y CA 0.326 58.353 58.100 -0.121 0.000 1.352 270 Y CB 0.857 39.174 38.460 -0.238 0.000 1.286 270 Y HN 0.590 nan 8.280 nan 0.000 0.536 271 F N 3.215 123.281 119.950 0.193 0.000 2.458 271 F HA 0.630 5.157 4.527 -0.000 0.000 0.336 271 F C -1.043 174.840 175.800 0.139 0.000 1.114 271 F CA -1.112 56.978 58.000 0.150 0.000 0.987 271 F CB 0.736 39.801 39.000 0.108 0.000 1.130 271 F HN 0.364 nan 8.300 nan 0.000 0.458 272 M N 5.831 124.962 119.600 -0.781 0.000 2.591 272 M HA 0.397 4.877 4.480 -0.000 0.000 0.306 272 M C -1.516 174.250 176.300 -0.890 0.000 1.190 272 M CA -0.698 54.266 55.300 -0.560 0.000 0.889 272 M CB 2.392 34.941 32.600 -0.086 0.000 1.728 272 M HN 0.625 nan 8.290 nan 0.000 0.458 273 H N 0.290 118.982 119.070 -0.631 0.000 3.140 273 H HA 0.182 4.738 4.556 -0.000 0.000 0.336 273 H C -0.039 175.086 175.328 -0.338 0.000 1.142 273 H CA -0.715 54.974 56.048 -0.597 0.000 1.308 273 H CB 1.758 31.315 29.762 -0.342 0.000 1.970 273 H HN 1.041 nan 8.280 nan 0.000 0.521 274 C N 2.736 121.828 119.300 -0.346 0.000 2.456 274 C HA 0.268 4.728 4.460 -0.000 0.000 0.279 274 C C 0.612 175.673 174.990 0.118 0.000 1.427 274 C CA -0.129 58.839 59.018 -0.084 0.000 1.778 274 C CB -1.365 26.290 27.740 -0.140 0.000 1.842 274 C HN 0.629 nan 8.230 nan 0.000 0.531 275 L N -1.091 120.380 121.223 0.413 0.000 0.588 275 L HA -0.081 4.259 4.340 -0.000 0.000 0.356 275 L C -2.329 174.640 176.870 0.166 0.000 1.005 275 L CA 0.224 55.185 54.840 0.202 0.000 1.223 275 L CB -1.627 40.484 42.059 0.086 0.000 0.021 275 L HN 0.147 nan 8.230 nan 0.000 0.093 276 P HA 0.419 nan 4.420 nan 0.000 0.270 276 P C -1.061 176.228 177.300 -0.018 0.000 1.223 276 P CA -0.294 62.840 63.100 0.058 0.000 0.785 276 P CB 0.639 32.384 31.700 0.075 0.000 0.923 277 V N 1.944 121.770 119.914 -0.147 0.000 2.638 277 V HA 0.420 4.540 4.120 -0.000 0.000 0.306 277 V C 0.072 176.072 176.094 -0.157 0.000 1.052 277 V CA -0.824 61.285 62.300 -0.317 0.000 0.885 277 V CB 1.936 33.443 31.823 -0.526 0.000 0.999 277 V HN 0.371 nan 8.190 nan 0.000 0.424 278 R N 3.307 123.730 120.500 -0.128 0.000 2.210 278 R HA 0.441 4.781 4.340 -0.000 0.000 0.338 278 R C 0.018 176.244 176.300 -0.124 0.000 1.062 278 R CA -0.498 55.528 56.100 -0.124 0.000 0.902 278 R CB 0.818 31.005 30.300 -0.189 0.000 1.050 278 R HN 0.618 nan 8.270 nan 0.000 0.461 279 R N 2.703 123.139 120.500 -0.105 0.000 2.590 279 R HA -0.012 4.328 4.340 -0.000 0.000 0.274 279 R C 0.182 176.427 176.300 -0.092 0.000 1.061 279 R CA -0.153 55.888 56.100 -0.098 0.000 1.081 279 R CB 0.288 30.540 30.300 -0.081 0.000 0.984 279 R HN 0.715 nan 8.270 nan 0.000 0.448 280 N N 1.206 119.852 118.700 -0.091 0.000 2.747 280 N HA -0.198 4.541 4.740 -0.000 0.000 0.249 280 N C -0.175 175.289 175.510 -0.077 0.000 1.107 280 N CA 1.155 54.159 53.050 -0.078 0.000 0.707 280 N CB -0.393 38.054 38.487 -0.066 0.000 1.054 280 N HN 0.587 nan 8.380 nan 0.000 0.555 281 M N -1.422 118.125 119.600 -0.090 0.000 1.943 281 M HA 0.239 4.719 4.480 -0.000 0.000 0.186 281 M C 1.560 177.804 176.300 -0.094 0.000 1.568 281 M CA 0.311 55.549 55.300 -0.103 0.000 0.920 281 M CB -0.187 32.319 32.600 -0.157 0.000 1.543 281 M HN -0.046 nan 8.290 nan 0.000 0.584 282 I N -0.494 120.026 120.570 -0.083 0.000 2.429 282 I HA 0.135 4.305 4.170 -0.000 0.000 0.247 282 I C 0.897 177.026 176.117 0.019 0.000 1.099 282 I CA 0.840 62.125 61.300 -0.025 0.000 1.422 282 I CB 0.010 38.025 38.000 0.024 0.000 1.112 282 I HN 0.066 nan 8.210 nan 0.000 0.430 283 V N -0.159 119.726 119.914 -0.049 0.000 3.012 283 V HA 0.360 4.480 4.120 -0.000 0.000 0.307 283 V C -0.329 175.661 176.094 -0.173 0.000 1.166 283 V CA -0.467 61.744 62.300 -0.148 0.000 0.974 283 V CB 2.214 33.830 31.823 -0.345 0.000 1.040 283 V HN 0.191 nan 8.190 nan 0.000 0.428 284 T N 4.027 118.468 114.554 -0.188 0.000 2.926 284 T HA 0.083 4.433 4.350 -0.000 0.000 0.307 284 T C 0.770 175.378 174.700 -0.153 0.000 1.059 284 T CA 0.284 62.296 62.100 -0.146 0.000 1.122 284 T CB 0.542 69.333 68.868 -0.129 0.000 0.972 284 T HN 0.851 nan 8.240 nan 0.000 0.545 285 D N 1.894 122.230 120.400 -0.107 0.000 2.106 285 D HA -0.129 4.511 4.640 -0.000 0.000 0.191 285 D C 1.798 178.043 176.300 -0.092 0.000 0.997 285 D CA 1.329 55.276 54.000 -0.089 0.000 0.834 285 D CB -0.064 40.697 40.800 -0.064 0.000 0.956 285 D HN 0.572 nan 8.370 nan 0.000 0.448 286 D N 0.214 120.563 120.400 -0.086 0.000 2.123 286 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 286 D C 2.339 178.581 176.300 -0.096 0.000 0.992 286 D CA 0.618 54.573 54.000 -0.075 0.000 0.833 286 D CB -0.248 40.513 40.800 -0.064 0.000 0.954 286 D HN 0.118 nan 8.370 nan 0.000 0.455 287 V N 1.664 121.487 119.914 -0.152 0.000 2.261 287 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 287 V C 2.576 178.530 176.094 -0.234 0.000 1.047 287 V CA 1.122 63.293 62.300 -0.214 0.000 1.015 287 V CB -0.372 31.238 31.823 -0.356 0.000 0.642 287 V HN 0.152 nan 8.190 nan 0.000 0.446 288 I N -0.193 120.210 120.570 -0.278 0.000 2.454 288 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 288 I C 2.328 178.427 176.117 -0.029 0.000 1.156 288 I CA 1.532 62.744 61.300 -0.147 0.000 1.433 288 I CB -0.003 37.928 38.000 -0.115 0.000 1.082 288 I HN 0.441 nan 8.210 nan 0.000 0.432 289 E N 0.141 120.314 120.200 -0.045 0.000 2.442 289 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 289 E C 0.993 177.595 176.600 0.003 0.000 1.030 289 E CA 0.215 56.607 56.400 -0.013 0.000 0.869 289 E CB 0.091 29.777 29.700 -0.022 0.000 0.857 289 E HN 0.482 nan 8.360 nan 0.000 0.505 290 S N 1.705 117.402 115.700 -0.005 0.000 2.589 290 S HA 0.061 4.531 4.470 -0.000 0.000 0.265 290 S C -1.349 173.280 174.600 0.049 0.000 1.342 290 S CA -1.132 57.075 58.200 0.012 0.000 1.005 290 S CB 0.850 64.049 63.200 -0.001 0.000 0.909 290 S HN -0.134 nan 8.310 nan 0.000 0.555 291 P HA -0.034 nan 4.420 nan 0.000 0.226 291 P C 0.683 178.064 177.300 0.135 0.000 1.153 291 P CA 0.853 64.006 63.100 0.087 0.000 0.777 291 P CB 0.041 31.783 31.700 0.070 0.000 0.794 292 Q N -0.208 119.659 119.800 0.112 0.000 2.435 292 Q HA 0.055 4.395 4.340 -0.000 0.000 0.207 292 Q C 1.083 177.249 176.000 0.277 0.000 0.956 292 Q CA 0.358 56.255 55.803 0.155 0.000 0.917 292 Q CB -0.653 28.110 28.738 0.042 0.000 0.997 292 Q HN 0.091 nan 8.270 nan 0.000 0.497 293 S N 0.755 116.587 115.700 0.220 0.000 2.455 293 S HA 0.227 4.697 4.470 -0.000 0.000 0.278 293 S C 0.597 175.289 174.600 0.153 0.000 1.216 293 S CA -0.488 57.868 58.200 0.260 0.000 1.055 293 S CB -0.001 63.330 63.200 0.219 0.000 0.939 293 S HN 0.401 nan 8.310 nan 0.000 0.494 294 I N 3.477 124.087 120.570 0.067 0.000 3.816 294 I HA 0.300 4.470 4.170 -0.000 0.000 0.334 294 I C 1.134 177.194 176.117 -0.096 0.000 1.551 294 I CA -0.384 60.832 61.300 -0.139 0.000 1.153 294 I CB 0.037 37.707 38.000 -0.550 0.000 1.197 294 I HN 0.374 nan 8.210 nan 0.000 0.439 295 V N 1.444 121.367 119.914 0.016 0.000 2.278 295 V HA -0.307 3.813 4.120 -0.000 0.000 0.251 295 V C 2.435 178.527 176.094 -0.004 0.000 1.062 295 V CA 2.413 64.725 62.300 0.020 0.000 1.038 295 V CB -0.221 31.663 31.823 0.100 0.000 0.646 295 V HN 0.488 nan 8.190 nan 0.000 0.447 296 I N -0.479 120.095 120.570 0.006 0.000 2.163 296 I HA -0.069 4.101 4.170 -0.000 0.000 0.240 296 I C -0.178 175.934 176.117 -0.009 0.000 1.081 296 I CA 1.592 62.895 61.300 0.005 0.000 1.353 296 I CB -1.730 36.283 38.000 0.021 0.000 1.054 296 I HN 0.305 nan 8.210 nan 0.000 0.407 297 P HA -0.200 nan 4.420 nan 0.000 0.217 297 P C 1.618 178.895 177.300 -0.039 0.000 1.148 297 P CA 1.391 64.491 63.100 0.000 0.000 0.828 297 P CB 0.057 31.757 31.700 -0.001 0.000 0.783 298 E N -0.371 119.779 120.200 -0.082 0.000 2.007 298 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 298 E C 2.052 178.612 176.600 -0.067 0.000 0.999 298 E CA 1.203 57.553 56.400 -0.084 0.000 0.811 298 E CB -0.603 29.049 29.700 -0.079 0.000 0.762 298 E HN 0.021 nan 8.360 nan 0.000 0.450 299 A N 1.355 124.149 122.820 -0.044 0.000 1.927 299 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 299 A C 2.407 179.965 177.584 -0.044 0.000 1.185 299 A CA 2.435 54.452 52.037 -0.033 0.000 0.639 299 A CB -1.039 17.956 19.000 -0.009 0.000 0.820 299 A HN 0.453 nan 8.150 nan 0.000 0.451 300 A N -0.023 122.775 122.820 -0.037 0.000 1.908 300 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 300 A C 1.847 179.383 177.584 -0.080 0.000 1.181 300 A CA 1.840 53.853 52.037 -0.040 0.000 0.627 300 A CB -0.956 18.034 19.000 -0.016 0.000 0.818 300 A HN 0.747 nan 8.150 nan 0.000 0.445 301 N N -1.006 117.632 118.700 -0.103 0.000 2.519 301 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 301 N C 1.664 177.041 175.510 -0.221 0.000 1.062 301 N CA 0.165 53.109 53.050 -0.175 0.000 0.910 301 N CB -0.040 38.332 38.487 -0.190 0.000 0.958 301 N HN 0.258 nan 8.380 nan 0.000 0.445 302 R N 1.209 121.613 120.500 -0.160 0.000 2.127 302 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 302 R C 1.805 178.009 176.300 -0.161 0.000 1.134 302 R CA 0.879 56.888 56.100 -0.153 0.000 0.975 302 R CB -0.442 29.812 30.300 -0.077 0.000 0.865 302 R HN 0.518 nan 8.270 nan 0.000 0.447 303 E N 0.275 120.389 120.200 -0.144 0.000 2.106 303 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 303 E C 1.751 178.225 176.600 -0.209 0.000 0.984 303 E CA 0.784 57.098 56.400 -0.145 0.000 0.806 303 E CB 0.166 29.794 29.700 -0.119 0.000 0.750 303 E HN 0.067 nan 8.360 nan 0.000 0.458 304 I N 1.392 121.808 120.570 -0.257 0.000 2.133 304 I HA -0.243 3.927 4.170 -0.000 0.000 0.238 304 I C 2.796 178.645 176.117 -0.446 0.000 1.074 304 I CA 1.515 62.617 61.300 -0.330 0.000 1.342 304 I CB -1.824 35.951 38.000 -0.375 0.000 1.053 304 I HN 0.176 nan 8.210 nan 0.000 0.404 305 S N 1.940 117.285 115.700 -0.592 0.000 2.374 305 S HA -0.211 4.259 4.470 -0.000 0.000 0.227 305 S C 2.247 176.591 174.600 -0.427 0.000 1.037 305 S CA 1.429 59.138 58.200 -0.820 0.000 1.024 305 S CB -0.917 61.855 63.200 -0.714 0.000 0.861 305 S HN 0.431 nan 8.310 nan 0.000 0.456 306 A N 1.772 124.401 122.820 -0.319 0.000 1.873 306 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 306 A C 2.475 179.876 177.584 -0.305 0.000 1.186 306 A CA 2.047 53.905 52.037 -0.298 0.000 0.616 306 A CB -1.688 17.193 19.000 -0.198 0.000 0.823 306 A HN 0.575 nan 8.150 nan 0.000 0.442 307 T N -0.222 114.179 114.554 -0.255 0.000 2.720 307 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 307 T C 1.886 176.461 174.700 -0.209 0.000 1.037 307 T CA 1.611 63.583 62.100 -0.213 0.000 1.144 307 T CB -0.452 68.301 68.868 -0.191 0.000 0.864 307 T HN 0.159 nan 8.240 nan 0.000 0.444 308 V N 1.152 120.938 119.914 -0.213 0.000 2.237 308 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 308 V C 2.685 178.672 176.094 -0.178 0.000 1.046 308 V CA 1.421 63.636 62.300 -0.142 0.000 1.007 308 V CB -0.810 31.001 31.823 -0.021 0.000 0.638 308 V HN 0.301 nan 8.190 nan 0.000 0.445 309 V N -0.465 119.287 119.914 -0.269 0.000 2.282 309 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 309 V C 2.425 178.294 176.094 -0.374 0.000 1.057 309 V CA 1.941 63.962 62.300 -0.465 0.000 1.032 309 V CB -0.681 30.595 31.823 -0.911 0.000 0.645 309 V HN 0.389 nan 8.190 nan 0.000 0.447 310 L N 0.075 121.068 121.223 -0.383 0.000 2.012 310 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 310 L C 2.455 179.218 176.870 -0.179 0.000 1.073 310 L CA 2.157 56.824 54.840 -0.288 0.000 0.748 310 L CB -1.060 40.844 42.059 -0.258 0.000 0.891 310 L HN 0.381 nan 8.230 nan 0.000 0.431 311 K N -1.061 119.229 120.400 -0.182 0.000 2.009 311 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 311 K C 2.258 178.765 176.600 -0.155 0.000 1.049 311 K CA 1.204 57.385 56.287 -0.175 0.000 0.929 311 K CB -0.012 32.344 32.500 -0.239 0.000 0.714 311 K HN 0.125 nan 8.250 nan 0.000 0.440 312 R N 0.858 121.269 120.500 -0.148 0.000 2.094 312 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 312 R C 2.489 178.749 176.300 -0.067 0.000 1.137 312 R CA 1.527 57.566 56.100 -0.101 0.000 0.943 312 R CB -1.146 29.103 30.300 -0.085 0.000 0.850 312 R HN 0.343 nan 8.270 nan 0.000 0.433 313 L N 0.721 121.904 121.223 -0.067 0.000 2.013 313 L HA -0.220 4.119 4.340 -0.000 0.000 0.212 313 L C 2.670 179.530 176.870 -0.016 0.000 1.073 313 L CA 1.296 56.125 54.840 -0.018 0.000 0.753 313 L CB -0.622 41.438 42.059 0.001 0.000 0.890 313 L HN 0.152 nan 8.230 nan 0.000 0.432 314 L N -0.324 120.877 121.223 -0.037 0.000 1.989 314 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 314 L C 2.597 179.448 176.870 -0.031 0.000 1.071 314 L CA 1.519 56.344 54.840 -0.025 0.000 0.749 314 L CB -0.558 41.480 42.059 -0.035 0.000 0.890 314 L HN 0.303 nan 8.230 nan 0.000 0.431 315 E N -0.475 119.692 120.200 -0.055 0.000 2.273 315 E HA -0.263 4.087 4.350 -0.000 0.000 0.198 315 E C 1.320 177.890 176.600 -0.050 0.000 1.002 315 E CA 1.193 57.559 56.400 -0.056 0.000 0.828 315 E CB -0.321 29.333 29.700 -0.077 0.000 0.747 315 E HN 0.530 nan 8.360 nan 0.000 0.491 316 N N 0.196 118.871 118.700 -0.041 0.000 2.235 316 N HA 0.089 4.829 4.740 -0.000 0.000 0.209 316 N C -0.328 175.166 175.510 -0.027 0.000 1.122 316 N CA -0.301 52.721 53.050 -0.047 0.000 0.845 316 N CB 0.385 38.852 38.487 -0.032 0.000 1.004 316 N HN -0.010 nan 8.380 nan 0.000 0.499 317 L N 2.507 123.721 121.223 -0.015 0.000 2.426 317 L HA 0.253 4.593 4.340 -0.000 0.000 0.271 317 L C -1.200 175.665 176.870 -0.009 0.000 1.169 317 L CA -1.378 53.462 54.840 -0.001 0.000 0.836 317 L CB 0.209 42.273 42.059 0.009 0.000 1.112 317 L HN 0.193 nan 8.230 nan 0.000 0.465 318 P HA 0.000 nan 4.420 nan 0.000 0.216 318 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 318 P CB 0.000 31.700 31.700 -0.001 0.000 0.726