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 2dq7_1_X DATA FIRST_RESID 1 DATA SEQUENCE KDVWEIPRES LQLIKRLGNG QFGEVWMGTW NGNTKVAIKT LKPGTMSPES DATA SEQUENCE FLEEAQIMKK LKHDKLVQLY AVVSEEPIYI VTEYMNKGSL LDFLKDGEGR DATA SEQUENCE ALKLPNLVDM AAQVAAGMAY IERMNYIHRD LRSANILVGN GLICKIADFG DATA SEQUENCE LARLIEDNEX TARQGAKFPI KWTAPEAALY GRFTIKSDVW SFGILLTELV DATA SEQUENCE TKGRVPYPGM NNREVLEQVE RGYRMPCPQD CPISLHELMI HCWKKDPEER DATA SEQUENCE PTFEYLQSFL EDY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.622 176.600 0.036 0.000 0.988 1 K CA 0.000 56.303 56.287 0.027 0.000 0.838 1 K CB 0.000 32.516 32.500 0.026 0.000 1.064 2 D N 0.415 120.848 120.400 0.056 0.000 2.493 2 D HA -0.013 4.631 4.640 0.007 0.000 0.240 2 D C 0.902 177.246 176.300 0.073 0.000 1.142 2 D CA 0.397 54.451 54.000 0.089 0.000 0.872 2 D CB 1.091 41.963 40.800 0.121 0.000 1.173 2 D HN 0.287 nan 8.370 nan 0.000 0.467 3 V N 5.828 125.766 119.914 0.039 0.000 2.626 3 V HA -0.067 4.057 4.120 0.007 0.000 0.252 3 V C 1.117 177.148 176.094 -0.105 0.000 1.067 3 V CA 1.103 63.346 62.300 -0.095 0.000 1.081 3 V CB -0.423 31.235 31.823 -0.275 0.000 0.686 3 V HN 0.709 nan 8.190 nan 0.000 0.468 4 W N 0.113 121.436 121.300 0.038 0.000 2.942 4 W HA 0.315 4.978 4.660 0.006 0.000 0.263 4 W C 1.077 177.610 176.519 0.023 0.000 1.296 4 W CA -0.010 57.355 57.345 0.034 0.000 1.504 4 W CB 0.064 29.537 29.460 0.021 0.000 1.096 4 W HN 0.318 nan 8.180 nan 0.000 0.639 5 E N 1.157 121.490 120.200 0.221 0.000 2.413 5 E HA 0.114 4.468 4.350 0.007 0.000 0.263 5 E C -0.326 176.344 176.600 0.116 0.000 1.015 5 E CA 0.740 57.223 56.400 0.138 0.000 0.916 5 E CB 0.287 30.048 29.700 0.101 0.000 0.947 5 E HN -0.224 nan 8.360 nan 0.000 0.440 6 I N 4.871 125.493 120.570 0.086 0.000 2.894 6 I HA 0.300 4.474 4.170 0.007 0.000 0.302 6 I C -2.363 173.793 176.117 0.066 0.000 1.188 6 I CA -2.429 58.925 61.300 0.091 0.000 1.014 6 I CB 1.846 39.858 38.000 0.020 0.000 1.242 6 I HN 0.440 nan 8.210 nan 0.000 0.430 7 P HA 0.373 nan 4.420 nan 0.000 0.287 7 P C 0.536 177.873 177.300 0.063 0.000 1.294 7 P CA -0.410 62.729 63.100 0.065 0.000 0.776 7 P CB 0.665 32.416 31.700 0.084 0.000 0.889 8 R N 2.291 122.795 120.500 0.006 0.000 2.355 8 R HA -0.194 4.150 4.340 0.007 0.000 0.219 8 R C 0.848 177.183 176.300 0.058 0.000 1.107 8 R CA 1.345 57.447 56.100 0.003 0.000 1.021 8 R CB 0.096 30.318 30.300 -0.129 0.000 0.852 8 R HN 0.425 nan 8.270 nan 0.000 0.475 9 E N -0.459 119.778 120.200 0.062 0.000 2.107 9 E HA -0.097 4.257 4.350 0.007 0.000 0.191 9 E C 1.702 178.371 176.600 0.115 0.000 0.982 9 E CA 1.604 58.047 56.400 0.071 0.000 0.809 9 E CB 0.119 29.853 29.700 0.057 0.000 0.756 9 E HN 0.348 nan 8.360 nan 0.000 0.459 10 S N -0.337 115.465 115.700 0.171 0.000 2.607 10 S HA 0.054 4.528 4.470 0.007 0.000 0.224 10 S C 0.621 175.412 174.600 0.319 0.000 0.969 10 S CA 0.084 58.442 58.200 0.265 0.000 0.927 10 S CB -0.130 63.317 63.200 0.411 0.000 0.772 10 S HN 0.028 nan 8.310 nan 0.000 0.533 11 L N 1.743 123.098 121.223 0.220 0.000 2.296 11 L HA 0.492 4.836 4.340 0.007 0.000 0.286 11 L C -0.766 176.192 176.870 0.146 0.000 1.023 11 L CA -0.588 54.367 54.840 0.193 0.000 0.812 11 L CB 1.621 43.792 42.059 0.186 0.000 1.223 11 L HN 0.073 nan 8.230 nan 0.000 0.421 12 Q N 3.983 123.859 119.800 0.128 0.000 2.607 12 Q HA 0.405 4.749 4.340 0.007 0.000 0.247 12 Q C -1.098 174.954 176.000 0.086 0.000 1.033 12 Q CA -0.498 55.361 55.803 0.093 0.000 0.769 12 Q CB 1.306 30.096 28.738 0.087 0.000 1.169 12 Q HN 0.366 nan 8.270 nan 0.000 0.508 13 L N 2.818 124.079 121.223 0.063 0.000 2.540 13 L HA 0.008 4.352 4.340 0.007 0.000 0.276 13 L C 1.096 178.086 176.870 0.199 0.000 1.212 13 L CA 0.927 55.829 54.840 0.104 0.000 0.893 13 L CB 0.092 42.087 42.059 -0.105 0.000 1.138 13 L HN 0.760 nan 8.230 nan 0.000 0.491 14 I N -0.790 119.962 120.570 0.304 0.000 4.592 14 I HA 0.372 4.547 4.170 0.007 0.000 0.329 14 I C 0.221 176.491 176.117 0.255 0.000 1.309 14 I CA -0.213 61.234 61.300 0.245 0.000 1.243 14 I CB 0.493 38.554 38.000 0.102 0.000 1.241 14 I HN 0.548 nan 8.210 nan 0.000 0.434 15 K N 2.240 122.772 120.400 0.221 0.000 2.580 15 K HA 0.327 4.651 4.320 0.007 0.000 0.258 15 K C -1.155 174.871 176.600 -0.956 0.000 0.936 15 K CA -0.585 55.514 56.287 -0.313 0.000 0.852 15 K CB 2.406 34.805 32.500 -0.169 0.000 1.329 15 K HN 0.154 nan 8.250 nan 0.000 0.430 16 R N 4.903 124.343 120.500 -1.767 0.000 2.449 16 R HA 0.128 4.472 4.340 0.007 0.000 0.296 16 R C 0.121 175.994 176.300 -0.711 0.000 1.047 16 R CA 0.131 55.161 56.100 -1.782 0.000 1.018 16 R CB 0.402 29.946 30.300 -1.260 0.000 0.962 16 R HN 0.708 nan 8.270 nan 0.000 0.428 17 L N 3.103 124.047 121.223 -0.465 0.000 2.425 17 L HA 0.358 4.703 4.340 0.007 0.000 0.215 17 L C 1.092 177.885 176.870 -0.128 0.000 1.065 17 L CA 0.528 55.253 54.840 -0.192 0.000 0.842 17 L CB 0.561 42.583 42.059 -0.062 0.000 1.033 17 L HN 0.882 nan 8.230 nan 0.000 0.474 18 G N -1.478 107.250 108.800 -0.120 0.000 2.488 18 G HA2 0.291 4.255 3.960 0.007 0.000 0.301 18 G HA3 0.291 4.255 3.960 0.007 0.000 0.301 18 G C -1.770 173.121 174.900 -0.015 0.000 1.339 18 G CA -0.585 44.481 45.100 -0.056 0.000 0.803 18 G HN -0.168 nan 8.290 nan 0.000 0.482 19 N N -1.268 117.434 118.700 0.002 0.000 2.653 19 N HA 0.817 5.561 4.740 0.007 0.000 0.294 19 N C -0.311 175.218 175.510 0.031 0.000 1.305 19 N CA 0.079 53.145 53.050 0.026 0.000 0.827 19 N CB 2.217 40.708 38.487 0.007 0.000 1.415 19 N HN 1.106 nan 8.380 nan 0.000 0.546 20 G N -0.455 108.362 108.800 0.028 0.000 2.632 20 G HA2 0.172 4.137 3.960 0.007 0.000 0.292 20 G HA3 0.172 4.137 3.960 0.007 0.000 0.292 20 G C -0.036 174.827 174.900 -0.062 0.000 1.465 20 G CA -0.236 44.876 45.100 0.020 0.000 0.824 20 G HN 0.397 nan 8.290 nan 0.000 0.509 21 Q N -0.118 119.565 119.800 -0.196 0.000 2.291 21 Q HA 0.110 4.454 4.340 0.007 0.000 0.205 21 Q C 0.909 176.540 176.000 -0.615 0.000 0.970 21 Q CA 2.027 57.548 55.803 -0.470 0.000 0.876 21 Q CB -0.211 28.091 28.738 -0.726 0.000 0.935 21 Q HN 0.494 nan 8.270 nan 0.000 0.455 22 F N -1.490 118.490 119.950 0.051 0.000 2.682 22 F HA 0.580 5.110 4.527 0.006 0.000 0.308 22 F C 0.897 176.701 175.800 0.006 0.000 1.093 22 F CA 0.268 58.295 58.000 0.046 0.000 1.244 22 F CB 1.231 40.309 39.000 0.131 0.000 1.052 22 F HN 0.081 nan 8.300 nan 0.000 0.573 23 G N -0.116 108.783 108.800 0.166 0.000 2.356 23 G HA2 0.381 4.345 3.960 0.007 0.000 0.294 23 G HA3 0.381 4.345 3.960 0.007 0.000 0.294 23 G C -1.967 173.016 174.900 0.139 0.000 1.423 23 G CA -0.830 44.341 45.100 0.118 0.000 0.806 23 G HN -0.070 nan 8.290 nan 0.000 0.527 24 E N -0.502 119.795 120.200 0.161 0.000 2.171 24 E HA 0.605 4.959 4.350 0.007 0.000 0.271 24 E C -0.717 176.062 176.600 0.298 0.000 0.916 24 E CA -0.668 55.865 56.400 0.222 0.000 0.774 24 E CB 2.090 31.974 29.700 0.306 0.000 1.128 24 E HN 0.327 nan 8.360 nan 0.000 0.403 25 V N 4.628 124.672 119.914 0.216 0.000 2.439 25 V HA 0.355 4.479 4.120 0.007 0.000 0.282 25 V C -0.667 175.536 176.094 0.181 0.000 1.039 25 V CA -0.406 62.012 62.300 0.197 0.000 0.913 25 V CB 0.499 32.380 31.823 0.097 0.000 0.983 25 V HN 0.668 nan 8.190 nan 0.000 0.460 26 W N 3.388 124.661 121.300 -0.045 0.000 2.820 26 W HA 0.691 5.353 4.660 0.002 0.000 0.350 26 W C -0.056 176.435 176.519 -0.048 0.000 1.116 26 W CA -0.835 56.481 57.345 -0.049 0.000 1.146 26 W CB 1.638 31.049 29.460 -0.082 0.000 1.433 26 W HN 0.258 nan 8.180 nan 0.000 0.561 27 M N 1.974 121.656 119.600 0.136 0.000 2.364 27 M HA 0.704 5.188 4.480 0.007 0.000 0.334 27 M C -0.243 176.091 176.300 0.058 0.000 1.107 27 M CA -0.042 55.258 55.300 0.000 0.000 0.988 27 M CB 1.025 33.550 32.600 -0.125 0.000 1.673 27 M HN 0.639 nan 8.290 nan 0.000 0.441 28 G N 1.841 110.635 108.800 -0.009 0.000 2.495 28 G HA2 0.524 4.488 3.960 0.007 0.000 0.294 28 G HA3 0.524 4.488 3.960 0.007 0.000 0.294 28 G C -1.291 173.634 174.900 0.042 0.000 1.397 28 G CA -0.390 44.736 45.100 0.044 0.000 0.790 28 G HN 0.768 nan 8.290 nan 0.000 0.486 29 T N -2.696 111.912 114.554 0.090 0.000 2.940 29 T HA 0.640 4.994 4.350 0.007 0.000 0.288 29 T C -1.464 173.394 174.700 0.262 0.000 1.033 29 T CA -0.637 61.550 62.100 0.146 0.000 1.033 29 T CB 2.465 71.393 68.868 0.101 0.000 1.079 29 T HN 0.989 nan 8.240 nan 0.000 0.496 30 W N 2.705 124.042 121.300 0.063 0.000 2.538 30 W HA 0.501 5.166 4.660 0.008 0.000 0.322 30 W C -0.240 176.305 176.519 0.044 0.000 1.028 30 W CA -1.359 56.028 57.345 0.070 0.000 1.228 30 W CB -0.158 29.363 29.460 0.102 0.000 1.356 30 W HN 0.927 nan 8.180 nan 0.000 0.452 31 N N 3.940 122.733 118.700 0.156 0.000 2.721 31 N HA -0.202 4.543 4.740 0.007 0.000 0.249 31 N C 1.100 176.580 175.510 -0.050 0.000 1.072 31 N CA 2.004 55.010 53.050 -0.074 0.000 0.710 31 N CB -1.294 36.959 38.487 -0.390 0.000 0.993 31 N HN 1.266 nan 8.380 nan 0.000 0.547 32 G N -0.502 108.317 108.800 0.032 0.000 2.200 32 G HA2 -0.370 3.594 3.960 0.007 0.000 0.268 32 G HA3 -0.370 3.594 3.960 0.007 0.000 0.268 32 G C 0.741 175.643 174.900 0.004 0.000 0.986 32 G CA 1.027 46.140 45.100 0.022 0.000 0.677 32 G HN 0.585 nan 8.290 nan 0.000 0.532 33 N N -1.144 117.548 118.700 -0.013 0.000 2.036 33 N HA 0.108 4.852 4.740 0.007 0.000 0.228 33 N C 0.298 175.814 175.510 0.010 0.000 1.368 33 N CA 0.879 53.920 53.050 -0.015 0.000 0.846 33 N CB 1.193 39.650 38.487 -0.051 0.000 1.145 33 N HN 0.667 nan 8.380 nan 0.000 0.502 34 T N -0.450 114.135 114.554 0.052 0.000 2.840 34 T HA 0.370 4.725 4.350 0.007 0.000 0.287 34 T C -0.502 174.318 174.700 0.199 0.000 0.991 34 T CA -0.690 61.484 62.100 0.124 0.000 0.964 34 T CB 1.747 70.693 68.868 0.131 0.000 0.954 34 T HN -0.261 nan 8.240 nan 0.000 0.438 35 K N 3.404 123.905 120.400 0.169 0.000 2.368 35 K HA 0.463 4.787 4.320 0.007 0.000 0.282 35 K C 0.500 177.231 176.600 0.218 0.000 1.035 35 K CA -0.300 56.044 56.287 0.095 0.000 0.973 35 K CB 0.966 33.483 32.500 0.028 0.000 0.957 35 K HN 0.739 nan 8.250 nan 0.000 0.474 36 V N -1.901 118.095 119.914 0.135 0.000 3.167 36 V HA 0.901 5.026 4.120 0.007 0.000 0.310 36 V C -0.792 175.356 176.094 0.091 0.000 1.207 36 V CA -1.414 61.000 62.300 0.190 0.000 1.059 36 V CB 1.990 33.962 31.823 0.247 0.000 1.079 36 V HN 0.698 nan 8.190 nan 0.000 0.446 37 A N 1.661 124.535 122.820 0.090 0.000 2.343 37 A HA 0.911 5.235 4.320 0.007 0.000 0.316 37 A C -0.791 176.801 177.584 0.014 0.000 1.104 37 A CA -0.643 51.448 52.037 0.090 0.000 0.768 37 A CB 0.917 19.994 19.000 0.127 0.000 1.213 37 A HN 0.910 nan 8.150 nan 0.000 0.456 38 I N 2.019 122.591 120.570 0.004 0.000 2.355 38 I HA 0.330 4.505 4.170 0.007 0.000 0.288 38 I C 0.235 176.333 176.117 -0.033 0.000 0.999 38 I CA -0.435 60.803 61.300 -0.104 0.000 1.163 38 I CB 1.800 39.606 38.000 -0.322 0.000 1.316 38 I HN 0.686 nan 8.210 nan 0.000 0.454 39 K N 6.560 126.973 120.400 0.022 0.000 2.244 39 K HA 0.240 4.564 4.320 0.007 0.000 0.263 39 K C 0.252 177.037 176.600 0.308 0.000 1.103 39 K CA -0.308 56.072 56.287 0.154 0.000 0.966 39 K CB 0.506 33.085 32.500 0.131 0.000 1.429 39 K HN 0.788 nan 8.250 nan 0.000 0.434 40 T N 1.181 115.842 114.554 0.179 0.000 2.828 40 T HA 0.262 4.616 4.350 0.007 0.000 0.290 40 T C 0.059 174.735 174.700 -0.040 0.000 1.019 40 T CA -0.902 61.286 62.100 0.147 0.000 1.031 40 T CB 0.893 69.794 68.868 0.055 0.000 1.001 40 T HN 0.536 nan 8.240 nan 0.000 0.531 41 L N 0.747 121.704 121.223 -0.443 0.000 2.356 41 L HA 0.587 4.931 4.340 0.007 0.000 0.277 41 L C -0.066 176.610 176.870 -0.323 0.000 0.996 41 L CA -0.974 53.355 54.840 -0.851 0.000 0.822 41 L CB 1.473 42.464 42.059 -1.779 0.000 1.256 41 L HN 0.791 nan 8.230 nan 0.000 0.413 42 K N 7.083 127.384 120.400 -0.164 0.000 2.383 42 K HA 0.217 4.541 4.320 0.007 0.000 0.286 42 K C -1.627 174.927 176.600 -0.077 0.000 1.051 42 K CA -1.322 54.921 56.287 -0.072 0.000 0.974 42 K CB 1.029 33.519 32.500 -0.016 0.000 0.968 42 K HN 0.474 nan 8.250 nan 0.000 0.475 43 P HA -0.234 nan 4.420 nan 0.000 0.210 43 P C 0.936 178.216 177.300 -0.033 0.000 1.151 43 P CA 1.816 64.880 63.100 -0.060 0.000 0.949 43 P CB -0.173 31.497 31.700 -0.050 0.000 0.786 44 G N -1.959 106.831 108.800 -0.016 0.000 2.990 44 G HA2 -0.045 3.920 3.960 0.007 0.000 0.206 44 G HA3 -0.045 3.920 3.960 0.007 0.000 0.206 44 G C 1.172 176.087 174.900 0.024 0.000 1.169 44 G CA 0.608 45.708 45.100 -0.000 0.000 0.819 44 G HN 0.254 nan 8.290 nan 0.000 0.517 45 T N 0.182 114.760 114.554 0.041 0.000 2.764 45 T HA 0.240 4.594 4.350 0.007 0.000 0.243 45 T C 0.926 175.738 174.700 0.187 0.000 1.065 45 T CA 0.552 62.727 62.100 0.125 0.000 1.219 45 T CB -0.014 68.955 68.868 0.169 0.000 0.918 45 T HN 0.291 nan 8.240 nan 0.000 0.409 46 M N 0.537 120.222 119.600 0.141 0.000 2.716 46 M HA 0.545 5.029 4.480 0.007 0.000 0.307 46 M C -0.363 175.924 176.300 -0.022 0.000 1.223 46 M CA -0.647 54.667 55.300 0.023 0.000 0.871 46 M CB 2.102 34.574 32.600 -0.214 0.000 1.739 46 M HN 0.177 nan 8.290 nan 0.000 0.475 47 S N 2.268 117.949 115.700 -0.032 0.000 2.533 47 S HA 0.234 4.708 4.470 0.007 0.000 0.282 47 S C -2.009 172.593 174.600 0.003 0.000 1.304 47 S CA -1.059 57.131 58.200 -0.017 0.000 1.063 47 S CB 0.553 63.742 63.200 -0.019 0.000 0.881 47 S HN 0.588 nan 8.310 nan 0.000 0.493 48 P HA -0.123 nan 4.420 nan 0.000 0.217 48 P C 1.417 178.755 177.300 0.062 0.000 1.148 48 P CA 0.821 63.944 63.100 0.039 0.000 0.828 48 P CB 0.153 31.859 31.700 0.010 0.000 0.783 49 E N -0.590 119.625 120.200 0.024 0.000 2.051 49 E HA -0.109 4.245 4.350 0.007 0.000 0.192 49 E C 2.029 178.629 176.600 0.001 0.000 0.991 49 E CA 1.296 57.702 56.400 0.010 0.000 0.799 49 E CB -0.427 29.271 29.700 -0.003 0.000 0.748 49 E HN 0.194 nan 8.360 nan 0.000 0.449 50 S N 0.677 116.371 115.700 -0.009 0.000 2.338 50 S HA -0.125 4.349 4.470 0.007 0.000 0.218 50 S C 1.710 176.290 174.600 -0.032 0.000 1.032 50 S CA 0.885 59.056 58.200 -0.048 0.000 0.999 50 S CB -0.609 62.533 63.200 -0.098 0.000 0.905 50 S HN 0.264 nan 8.310 nan 0.000 0.439 51 F N 2.495 122.351 119.950 -0.156 0.000 2.063 51 F HA -0.197 4.334 4.527 0.006 0.000 0.298 51 F C 1.809 177.557 175.800 -0.088 0.000 1.105 51 F CA 1.366 59.287 58.000 -0.132 0.000 1.215 51 F CB -0.620 38.334 39.000 -0.076 0.000 0.972 51 F HN 0.099 nan 8.300 nan 0.000 0.483 52 L N -0.071 121.165 121.223 0.023 0.000 2.450 52 L HA -0.195 4.149 4.340 0.007 0.000 0.224 52 L C 2.090 178.883 176.870 -0.129 0.000 1.149 52 L CA 1.050 55.846 54.840 -0.072 0.000 0.816 52 L CB -0.692 41.369 42.059 0.003 0.000 0.932 52 L HN 0.264 nan 8.230 nan 0.000 0.449 53 E N -0.186 119.940 120.200 -0.122 0.000 2.268 53 E HA -0.245 4.109 4.350 0.007 0.000 0.195 53 E C 1.879 178.398 176.600 -0.136 0.000 0.995 53 E CA 0.734 57.069 56.400 -0.109 0.000 0.836 53 E CB 0.066 29.712 29.700 -0.090 0.000 0.763 53 E HN 0.516 nan 8.360 nan 0.000 0.491 54 E N 0.630 120.709 120.200 -0.200 0.000 2.072 54 E HA -0.118 4.236 4.350 0.007 0.000 0.190 54 E C 2.041 178.508 176.600 -0.221 0.000 0.982 54 E CA 0.744 57.028 56.400 -0.193 0.000 0.803 54 E CB 0.026 29.562 29.700 -0.272 0.000 0.755 54 E HN 0.199 nan 8.360 nan 0.000 0.453 55 A N 0.580 123.242 122.820 -0.263 0.000 1.969 55 A HA -0.197 4.128 4.320 0.007 0.000 0.218 55 A C 2.058 179.450 177.584 -0.321 0.000 1.169 55 A CA 1.295 53.157 52.037 -0.291 0.000 0.635 55 A CB -0.379 18.469 19.000 -0.254 0.000 0.810 55 A HN 0.175 nan 8.150 nan 0.000 0.445 56 Q N -0.076 119.585 119.800 -0.232 0.000 2.084 56 Q HA -0.022 4.322 4.340 0.007 0.000 0.202 56 Q C 1.837 177.723 176.000 -0.190 0.000 0.978 56 Q CA 1.483 57.166 55.803 -0.200 0.000 0.844 56 Q CB -0.358 28.313 28.738 -0.111 0.000 0.898 56 Q HN 0.722 nan 8.270 nan 0.000 0.426 57 I N -0.670 119.807 120.570 -0.155 0.000 2.252 57 I HA -0.262 3.912 4.170 0.007 0.000 0.245 57 I C 2.063 177.997 176.117 -0.305 0.000 1.102 57 I CA 0.924 62.150 61.300 -0.123 0.000 1.385 57 I CB -0.168 37.809 38.000 -0.040 0.000 1.064 57 I HN 0.307 nan 8.210 nan 0.000 0.414 58 M N 0.233 119.614 119.600 -0.365 0.000 2.213 58 M HA -0.216 4.268 4.480 0.007 0.000 0.263 58 M C 1.927 177.999 176.300 -0.381 0.000 1.062 58 M CA 1.767 56.815 55.300 -0.422 0.000 1.105 58 M CB -0.218 32.164 32.600 -0.363 0.000 1.385 58 M HN 0.083 nan 8.290 nan 0.000 0.417 59 K N -0.602 119.504 120.400 -0.490 0.000 2.432 59 K HA -0.060 4.264 4.320 0.007 0.000 0.196 59 K C 1.799 178.304 176.600 -0.157 0.000 1.038 59 K CA 0.478 56.406 56.287 -0.597 0.000 0.986 59 K CB 0.103 31.901 32.500 -1.170 0.000 0.782 59 K HN 0.010 nan 8.250 nan 0.000 0.485 60 K N 0.733 121.035 120.400 -0.163 0.000 2.354 60 K HA 0.193 4.518 4.320 0.007 0.000 0.194 60 K C -0.145 176.389 176.600 -0.111 0.000 1.038 60 K CA 0.213 56.455 56.287 -0.075 0.000 1.052 60 K CB 0.584 33.051 32.500 -0.054 0.000 0.861 60 K HN 0.081 nan 8.250 nan 0.000 0.535 61 L N 2.092 123.202 121.223 -0.188 0.000 2.298 61 L HA 0.389 4.734 4.340 0.007 0.000 0.284 61 L C -0.668 176.208 176.870 0.008 0.000 1.013 61 L CA -0.489 54.298 54.840 -0.088 0.000 0.824 61 L CB 1.489 43.337 42.059 -0.353 0.000 1.221 61 L HN -0.257 nan 8.230 nan 0.000 0.418 62 K N 3.253 123.698 120.400 0.076 0.000 2.579 62 K HA 0.511 4.835 4.320 0.007 0.000 0.250 62 K C -1.297 175.134 176.600 -0.281 0.000 0.952 62 K CA -0.780 55.479 56.287 -0.047 0.000 0.857 62 K CB 1.971 34.472 32.500 0.002 0.000 1.123 62 K HN 0.429 nan 8.250 nan 0.000 0.433 63 H N 1.683 120.547 119.070 -0.345 0.000 3.012 63 H HA 0.106 4.666 4.556 0.007 0.000 0.367 63 H C -0.457 174.760 175.328 -0.184 0.000 1.211 63 H CA -0.384 55.399 56.048 -0.442 0.000 1.139 63 H CB 2.331 31.709 29.762 -0.641 0.000 1.838 63 H HN 0.689 nan 8.280 nan 0.000 0.550 64 D N 1.400 121.697 120.400 -0.172 0.000 2.264 64 D HA -0.080 4.564 4.640 0.007 0.000 0.208 64 D C 0.372 176.760 176.300 0.147 0.000 0.966 64 D CA 0.555 54.555 54.000 -0.000 0.000 0.864 64 D CB 0.551 41.300 40.800 -0.085 0.000 0.933 64 D HN 0.243 nan 8.370 nan 0.000 0.499 65 K N 0.282 120.906 120.400 0.372 0.000 2.493 65 K HA 0.185 4.510 4.320 0.007 0.000 0.207 65 K C -0.353 176.296 176.600 0.081 0.000 1.033 65 K CA -0.303 56.070 56.287 0.143 0.000 1.161 65 K CB 0.670 33.208 32.500 0.064 0.000 0.873 65 K HN 0.104 nan 8.250 nan 0.000 0.491 66 L N 0.401 121.699 121.223 0.126 0.000 2.406 66 L HA 0.261 4.605 4.340 0.007 0.000 0.272 66 L C -0.413 176.521 176.870 0.107 0.000 0.980 66 L CA -0.750 54.177 54.840 0.145 0.000 0.831 66 L CB 2.091 44.254 42.059 0.173 0.000 1.253 66 L HN -0.227 nan 8.230 nan 0.000 0.406 67 V N 4.103 124.087 119.914 0.116 0.000 2.583 67 V HA -0.053 4.072 4.120 0.007 0.000 0.302 67 V C 0.595 176.698 176.094 0.014 0.000 1.033 67 V CA 0.127 62.455 62.300 0.047 0.000 1.194 67 V CB 0.042 31.896 31.823 0.052 0.000 0.879 67 V HN 0.643 nan 8.190 nan 0.000 0.482 68 Q N 2.896 122.680 119.800 -0.026 0.000 2.293 68 Q HA 0.336 4.681 4.340 0.007 0.000 0.251 68 Q C -0.421 175.530 176.000 -0.081 0.000 0.930 68 Q CA -0.769 55.029 55.803 -0.009 0.000 0.893 68 Q CB 1.811 30.609 28.738 0.099 0.000 1.215 68 Q HN 0.630 nan 8.270 nan 0.000 0.425 69 L N 3.075 124.302 121.223 0.006 0.000 2.331 69 L HA 0.103 4.447 4.340 0.007 0.000 0.278 69 L C -0.037 177.018 176.870 0.309 0.000 1.106 69 L CA 0.672 55.517 54.840 0.009 0.000 0.824 69 L CB 0.345 42.329 42.059 -0.124 0.000 1.142 69 L HN 0.685 nan 8.230 nan 0.000 0.443 70 Y N 3.907 124.265 120.300 0.097 0.000 2.464 70 Y HA 0.537 5.090 4.550 0.005 0.000 0.288 70 Y C 1.043 177.022 175.900 0.131 0.000 1.133 70 Y CA -0.299 57.879 58.100 0.130 0.000 1.223 70 Y CB 0.626 39.092 38.460 0.011 0.000 1.187 70 Y HN 0.761 nan 8.280 nan 0.000 0.539 71 A N -0.168 122.762 122.820 0.184 0.000 2.467 71 A HA 0.579 4.903 4.320 0.007 0.000 0.301 71 A C -1.833 175.786 177.584 0.058 0.000 1.126 71 A CA -0.141 51.993 52.037 0.162 0.000 0.632 71 A CB 1.037 19.949 19.000 -0.147 0.000 1.331 71 A HN 0.101 nan 8.150 nan 0.000 0.482 72 V N -2.539 117.423 119.914 0.081 0.000 2.969 72 V HA 0.807 4.931 4.120 0.007 0.000 0.304 72 V C -1.408 174.732 176.094 0.077 0.000 1.192 72 V CA -0.665 61.675 62.300 0.067 0.000 0.962 72 V CB 1.419 33.266 31.823 0.040 0.000 1.045 72 V HN 1.195 nan 8.190 nan 0.000 0.428 73 V N 4.054 124.022 119.914 0.091 0.000 2.275 73 V HA 0.301 4.426 4.120 0.007 0.000 0.272 73 V C 1.221 177.320 176.094 0.007 0.000 1.028 73 V CA 0.362 62.673 62.300 0.020 0.000 0.810 73 V CB 0.896 32.678 31.823 -0.069 0.000 1.043 73 V HN 1.064 nan 8.190 nan 0.000 0.453 74 S N 2.742 118.453 115.700 0.018 0.000 2.595 74 S HA 0.037 4.512 4.470 0.007 0.000 0.235 74 S C 0.733 175.326 174.600 -0.012 0.000 0.974 74 S CA 0.498 58.709 58.200 0.019 0.000 0.942 74 S CB -0.147 63.071 63.200 0.029 0.000 0.766 74 S HN 0.705 nan 8.310 nan 0.000 0.536 75 E N 1.811 121.980 120.200 -0.052 0.000 2.204 75 E HA 0.245 4.600 4.350 0.007 0.000 0.276 75 E C -0.274 176.260 176.600 -0.111 0.000 0.974 75 E CA -0.377 55.981 56.400 -0.070 0.000 0.815 75 E CB 0.798 30.454 29.700 -0.074 0.000 1.119 75 E HN 0.398 nan 8.360 nan 0.000 0.393 76 E N 3.314 123.458 120.200 -0.093 0.000 2.415 76 E HA 0.076 4.430 4.350 0.007 0.000 0.263 76 E C -1.817 174.695 176.600 -0.146 0.000 0.995 76 E CA -1.062 55.273 56.400 -0.109 0.000 0.915 76 E CB 0.010 29.663 29.700 -0.079 0.000 0.951 76 E HN 0.160 nan 8.360 nan 0.000 0.449 77 P HA 0.152 nan 4.420 nan 0.000 0.280 77 P C -0.251 176.933 177.300 -0.192 0.000 1.244 77 P CA -0.448 62.555 63.100 -0.161 0.000 0.784 77 P CB 0.714 32.349 31.700 -0.109 0.000 0.913 78 I N 3.049 123.560 120.570 -0.098 0.000 2.892 78 I HA 0.016 4.190 4.170 0.007 0.000 0.287 78 I C 0.459 176.770 176.117 0.323 0.000 1.205 78 I CA 0.319 61.646 61.300 0.045 0.000 1.409 78 I CB -0.997 37.087 38.000 0.140 0.000 1.367 78 I HN 0.346 nan 8.210 nan 0.000 0.597 79 Y N 4.257 124.627 120.300 0.116 0.000 2.457 79 Y HA 0.479 5.033 4.550 0.006 0.000 0.343 79 Y C -0.046 175.919 175.900 0.108 0.000 0.994 79 Y CA -1.376 56.792 58.100 0.114 0.000 1.031 79 Y CB 1.903 40.377 38.460 0.023 0.000 1.246 79 Y HN 0.194 nan 8.280 nan 0.000 0.449 80 I N 5.164 125.861 120.570 0.211 0.000 2.466 80 I HA 0.239 4.413 4.170 0.007 0.000 0.279 80 I C -0.484 175.628 176.117 -0.009 0.000 1.033 80 I CA -0.835 60.496 61.300 0.051 0.000 1.123 80 I CB 1.053 39.033 38.000 -0.034 0.000 1.237 80 I HN 0.291 nan 8.210 nan 0.000 0.460 81 V N 3.740 123.634 119.914 -0.033 0.000 2.461 81 V HA 0.800 4.924 4.120 0.007 0.000 0.275 81 V C 0.496 176.538 176.094 -0.088 0.000 1.047 81 V CA -0.118 62.136 62.300 -0.077 0.000 0.955 81 V CB 0.814 32.539 31.823 -0.164 0.000 0.988 81 V HN 0.862 nan 8.190 nan 0.000 0.471 82 T N 0.613 115.072 114.554 -0.159 0.000 2.804 82 T HA 0.522 4.876 4.350 0.007 0.000 0.290 82 T C -0.315 174.019 174.700 -0.610 0.000 1.099 82 T CA -0.616 61.266 62.100 -0.365 0.000 1.011 82 T CB 1.775 70.522 68.868 -0.202 0.000 1.291 82 T HN 1.021 nan 8.240 nan 0.000 0.523 83 E N 0.243 119.953 120.200 -0.815 0.000 2.413 83 E HA 0.086 4.440 4.350 0.007 0.000 0.263 83 E C -1.347 175.182 176.600 -0.119 0.000 1.015 83 E CA -0.537 55.525 56.400 -0.564 0.000 0.916 83 E CB 0.267 29.772 29.700 -0.324 0.000 0.947 83 E HN 0.607 nan 8.360 nan 0.000 0.440 84 Y N 5.587 125.837 120.300 -0.083 0.000 2.327 84 Y HA 0.232 4.788 4.550 0.010 0.000 0.336 84 Y C -0.722 175.167 175.900 -0.019 0.000 1.035 84 Y CA -0.947 57.138 58.100 -0.026 0.000 1.165 84 Y CB 0.790 39.268 38.460 0.031 0.000 1.181 84 Y HN 0.434 nan 8.280 nan 0.000 0.494 85 M N 6.458 125.651 119.600 -0.677 0.000 2.061 85 M HA 0.218 4.703 4.480 0.007 0.000 0.346 85 M C 0.526 176.294 176.300 -0.886 0.000 1.112 85 M CA -0.342 54.603 55.300 -0.592 0.000 1.021 85 M CB 0.827 33.228 32.600 -0.333 0.000 1.530 85 M HN 0.747 nan 8.290 nan 0.000 0.437 86 N N 2.966 121.272 118.700 -0.656 0.000 2.011 86 N HA -0.198 4.546 4.740 0.007 0.000 0.199 86 N C 1.074 176.430 175.510 -0.256 0.000 1.047 86 N CA 1.621 54.428 53.050 -0.404 0.000 0.863 86 N CB -0.145 38.253 38.487 -0.148 0.000 1.056 86 N HN 0.438 nan 8.380 nan 0.000 0.427 87 K N 0.653 120.901 120.400 -0.253 0.000 2.360 87 K HA 0.038 4.363 4.320 0.007 0.000 0.201 87 K C 1.369 177.866 176.600 -0.173 0.000 1.046 87 K CA 0.924 57.068 56.287 -0.237 0.000 0.940 87 K CB -1.028 31.137 32.500 -0.558 0.000 0.748 87 K HN 0.412 nan 8.250 nan 0.000 0.465 88 G N 0.831 109.508 108.800 -0.204 0.000 2.642 88 G HA2 -0.296 3.668 3.960 0.007 0.000 0.231 88 G HA3 -0.296 3.668 3.960 0.007 0.000 0.231 88 G C -0.292 174.544 174.900 -0.107 0.000 1.338 88 G CA -0.023 45.000 45.100 -0.128 0.000 0.883 88 G HN 0.288 nan 8.290 nan 0.000 0.570 89 S N -0.737 114.935 115.700 -0.047 0.000 2.558 89 S HA 0.176 4.651 4.470 0.007 0.000 0.293 89 S C 1.709 176.323 174.600 0.023 0.000 1.292 89 S CA 0.529 58.714 58.200 -0.024 0.000 1.063 89 S CB 0.671 63.865 63.200 -0.009 0.000 0.831 89 S HN 1.795 nan 8.310 nan 0.000 0.499 90 L N 6.585 127.816 121.223 0.013 0.000 2.083 90 L HA -0.010 4.334 4.340 0.007 0.000 0.209 90 L C 2.054 179.000 176.870 0.128 0.000 1.083 90 L CA 1.685 56.573 54.840 0.080 0.000 0.752 90 L CB -0.784 41.297 42.059 0.036 0.000 0.899 90 L HN 0.882 nan 8.230 nan 0.000 0.433 91 L N -0.630 120.637 121.223 0.073 0.000 1.990 91 L HA -0.278 4.066 4.340 0.007 0.000 0.213 91 L C 1.816 178.736 176.870 0.082 0.000 1.072 91 L CA 2.315 57.199 54.840 0.073 0.000 0.755 91 L CB -0.532 41.554 42.059 0.044 0.000 0.889 91 L HN 0.326 nan 8.230 nan 0.000 0.432 92 D N -0.827 119.621 120.400 0.081 0.000 2.312 92 D HA -0.161 4.483 4.640 0.007 0.000 0.211 92 D C 1.686 178.061 176.300 0.125 0.000 0.964 92 D CA 0.684 54.731 54.000 0.079 0.000 0.877 92 D CB -0.112 40.725 40.800 0.061 0.000 0.924 92 D HN 0.325 nan 8.370 nan 0.000 0.515 93 F N 0.702 120.646 119.950 -0.009 0.000 2.293 93 F HA 0.084 4.615 4.527 0.007 0.000 0.297 93 F C 1.654 177.453 175.800 -0.002 0.000 1.089 93 F CA 0.814 58.809 58.000 -0.009 0.000 1.377 93 F CB 0.001 38.992 39.000 -0.015 0.000 1.051 93 F HN -0.101 nan 8.300 nan 0.000 0.511 94 L N -0.395 120.834 121.223 0.009 0.000 2.209 94 L HA -0.039 4.305 4.340 0.007 0.000 0.207 94 L C 1.582 178.411 176.870 -0.069 0.000 1.094 94 L CA 0.464 55.263 54.840 -0.069 0.000 0.790 94 L CB -0.512 41.558 42.059 0.019 0.000 0.932 94 L HN -0.238 nan 8.230 nan 0.000 0.447 95 K N 0.621 121.005 120.400 -0.025 0.000 2.668 95 K HA 0.053 4.377 4.320 0.007 0.000 0.204 95 K C -0.445 176.132 176.600 -0.038 0.000 1.016 95 K CA 0.396 56.672 56.287 -0.018 0.000 1.131 95 K CB -0.507 31.999 32.500 0.010 0.000 0.891 95 K HN 0.315 nan 8.250 nan 0.000 0.499 96 D N -2.092 118.259 120.400 -0.082 0.000 3.808 96 D HA 0.283 4.928 4.640 0.007 0.000 0.179 96 D C 1.147 177.385 176.300 -0.103 0.000 1.365 96 D CA -0.036 53.915 54.000 -0.082 0.000 1.305 96 D CB -0.162 40.590 40.800 -0.080 0.000 1.303 96 D HN 0.037 nan 8.370 nan 0.000 0.438 97 G N -0.289 108.437 108.800 -0.124 0.000 2.799 97 G HA2 0.011 3.975 3.960 0.007 0.000 0.201 97 G HA3 0.011 3.975 3.960 0.007 0.000 0.201 97 G C 0.939 175.748 174.900 -0.152 0.000 1.142 97 G CA 0.041 45.072 45.100 -0.114 0.000 0.910 97 G HN 0.256 nan 8.290 nan 0.000 0.710 98 E N 1.485 121.558 120.200 -0.212 0.000 2.008 98 E HA 0.035 4.389 4.350 0.007 0.000 0.191 98 E C 2.261 178.602 176.600 -0.432 0.000 0.986 98 E CA 1.537 57.796 56.400 -0.236 0.000 0.807 98 E CB -1.189 28.410 29.700 -0.169 0.000 0.766 98 E HN 0.158 nan 8.360 nan 0.000 0.450 99 G N 0.911 109.118 108.800 -0.988 0.000 2.744 99 G HA2 -0.123 3.841 3.960 0.007 0.000 0.211 99 G HA3 -0.123 3.841 3.960 0.007 0.000 0.211 99 G C 1.693 176.317 174.900 -0.460 0.000 1.146 99 G CA 0.242 44.697 45.100 -1.074 0.000 0.787 99 G HN 0.204 nan 8.290 nan 0.000 0.534 100 R N 1.557 121.838 120.500 -0.364 0.000 2.090 100 R HA 0.136 4.480 4.340 0.007 0.000 0.228 100 R C 2.323 178.551 176.300 -0.121 0.000 1.110 100 R CA 1.591 57.579 56.100 -0.187 0.000 0.973 100 R CB -0.904 29.308 30.300 -0.146 0.000 0.869 100 R HN 0.152 nan 8.270 nan 0.000 0.440 101 A N 1.966 124.713 122.820 -0.121 0.000 2.067 101 A HA 0.089 4.413 4.320 0.007 0.000 0.219 101 A C 1.286 178.839 177.584 -0.052 0.000 1.158 101 A CA 0.091 52.085 52.037 -0.071 0.000 0.661 101 A CB -0.435 18.528 19.000 -0.061 0.000 0.801 101 A HN 0.322 nan 8.150 nan 0.000 0.452 102 L N 1.056 122.239 121.223 -0.066 0.000 2.678 102 L HA -0.094 4.250 4.340 0.007 0.000 0.285 102 L C 0.382 177.250 176.870 -0.004 0.000 1.233 102 L CA 0.528 55.353 54.840 -0.024 0.000 0.920 102 L CB 0.090 42.140 42.059 -0.015 0.000 1.176 102 L HN 0.315 nan 8.230 nan 0.000 0.495 103 K N 3.498 123.905 120.400 0.011 0.000 2.118 103 K HA 0.187 4.511 4.320 0.007 0.000 0.267 103 K C 1.066 177.687 176.600 0.035 0.000 0.991 103 K CA -0.711 55.587 56.287 0.018 0.000 0.916 103 K CB 1.707 34.217 32.500 0.016 0.000 1.041 103 K HN 0.533 nan 8.250 nan 0.000 0.455 104 L N 3.656 124.903 121.223 0.040 0.000 2.107 104 L HA -0.283 4.061 4.340 0.007 0.000 0.242 104 L C -0.610 176.311 176.870 0.084 0.000 1.115 104 L CA 2.275 57.154 54.840 0.065 0.000 0.842 104 L CB -1.160 40.941 42.059 0.069 0.000 0.941 104 L HN 0.650 nan 8.230 nan 0.000 0.448 105 P HA -0.203 nan 4.420 nan 0.000 0.218 105 P C 0.811 178.156 177.300 0.076 0.000 1.150 105 P CA 2.175 65.333 63.100 0.095 0.000 0.841 105 P CB -0.223 31.519 31.700 0.071 0.000 0.784 106 N N -0.783 117.955 118.700 0.064 0.000 2.207 106 N HA 0.012 4.756 4.740 0.007 0.000 0.182 106 N C 1.941 177.492 175.510 0.069 0.000 1.020 106 N CA 0.639 53.726 53.050 0.062 0.000 0.858 106 N CB -0.743 37.779 38.487 0.059 0.000 0.991 106 N HN 0.085 nan 8.380 nan 0.000 0.427 107 L N -0.392 120.872 121.223 0.068 0.000 2.093 107 L HA -0.085 4.259 4.340 0.007 0.000 0.208 107 L C 1.967 178.877 176.870 0.066 0.000 1.085 107 L CA 0.638 55.518 54.840 0.068 0.000 0.755 107 L CB -0.385 41.708 42.059 0.058 0.000 0.904 107 L HN 0.028 nan 8.230 nan 0.000 0.435 108 V N -0.012 119.945 119.914 0.072 0.000 2.407 108 V HA -0.297 3.827 4.120 0.007 0.000 0.248 108 V C 2.253 178.371 176.094 0.040 0.000 1.055 108 V CA 1.969 64.302 62.300 0.055 0.000 1.049 108 V CB -0.527 31.332 31.823 0.060 0.000 0.662 108 V HN 0.507 nan 8.190 nan 0.000 0.455 109 D N 0.360 120.787 120.400 0.045 0.000 2.087 109 D HA -0.225 4.419 4.640 0.007 0.000 0.192 109 D C 2.165 178.493 176.300 0.046 0.000 0.993 109 D CA 1.970 55.993 54.000 0.038 0.000 0.828 109 D CB -0.241 40.584 40.800 0.041 0.000 0.968 109 D HN 0.367 nan 8.370 nan 0.000 0.448 110 M N 0.105 119.738 119.600 0.055 0.000 2.149 110 M HA -0.157 4.327 4.480 0.007 0.000 0.261 110 M C 2.371 178.713 176.300 0.071 0.000 1.064 110 M CA 1.653 56.985 55.300 0.054 0.000 1.102 110 M CB -0.319 32.319 32.600 0.063 0.000 1.369 110 M HN 0.121 nan 8.290 nan 0.000 0.408 111 A N 0.532 123.405 122.820 0.088 0.000 1.902 111 A HA -0.068 4.257 4.320 0.007 0.000 0.217 111 A C 2.412 180.126 177.584 0.216 0.000 1.181 111 A CA 1.957 54.091 52.037 0.161 0.000 0.623 111 A CB -0.962 18.125 19.000 0.146 0.000 0.818 111 A HN 0.506 nan 8.150 nan 0.000 0.443 112 A N -0.909 121.981 122.820 0.116 0.000 1.972 112 A HA -0.223 4.101 4.320 0.007 0.000 0.219 112 A C 2.123 179.731 177.584 0.040 0.000 1.169 112 A CA 1.718 53.794 52.037 0.064 0.000 0.635 112 A CB -0.528 18.483 19.000 0.018 0.000 0.810 112 A HN 0.673 nan 8.150 nan 0.000 0.446 113 Q N -0.652 119.175 119.800 0.045 0.000 2.046 113 Q HA -0.109 4.236 4.340 0.007 0.000 0.200 113 Q C 2.105 178.106 176.000 0.001 0.000 0.975 113 Q CA 1.663 57.481 55.803 0.025 0.000 0.836 113 Q CB -0.286 28.466 28.738 0.024 0.000 0.896 113 Q HN 0.494 nan 8.270 nan 0.000 0.428 114 V N 0.804 120.743 119.914 0.042 0.000 2.594 114 V HA -0.254 3.871 4.120 0.007 0.000 0.253 114 V C 2.119 178.148 176.094 -0.108 0.000 1.069 114 V CA 1.675 63.989 62.300 0.023 0.000 1.082 114 V CB -0.819 31.099 31.823 0.157 0.000 0.680 114 V HN 0.373 nan 8.190 nan 0.000 0.469 115 A N -0.080 122.668 122.820 -0.119 0.000 1.929 115 A HA 0.038 4.363 4.320 0.007 0.000 0.216 115 A C 2.430 179.856 177.584 -0.264 0.000 1.176 115 A CA 1.617 53.429 52.037 -0.375 0.000 0.628 115 A CB -0.593 18.235 19.000 -0.288 0.000 0.816 115 A HN 0.524 nan 8.150 nan 0.000 0.444 116 A N -0.200 122.538 122.820 -0.136 0.000 1.877 116 A HA 0.102 4.426 4.320 0.007 0.000 0.216 116 A C 2.422 179.864 177.584 -0.236 0.000 1.186 116 A CA 1.973 53.959 52.037 -0.085 0.000 0.620 116 A CB -1.449 17.558 19.000 0.011 0.000 0.822 116 A HN 0.711 nan 8.150 nan 0.000 0.443 117 G N -1.036 107.572 108.800 -0.319 0.000 2.440 117 G HA2 -0.215 3.749 3.960 0.007 0.000 0.218 117 G HA3 -0.215 3.749 3.960 0.007 0.000 0.218 117 G C 1.503 176.234 174.900 -0.281 0.000 1.154 117 G CA 1.373 46.215 45.100 -0.430 0.000 0.767 117 G HN 0.317 nan 8.290 nan 0.000 0.552 118 M N 1.200 120.567 119.600 -0.388 0.000 2.117 118 M HA 0.085 4.569 4.480 0.007 0.000 0.262 118 M C 3.036 179.182 176.300 -0.257 0.000 1.065 118 M CA 1.129 56.101 55.300 -0.546 0.000 1.114 118 M CB -1.343 30.303 32.600 -1.591 0.000 1.361 118 M HN 0.318 nan 8.290 nan 0.000 0.408 119 A N -0.674 122.050 122.820 -0.160 0.000 1.917 119 A HA -0.247 4.077 4.320 0.007 0.000 0.219 119 A C 2.145 179.784 177.584 0.090 0.000 1.182 119 A CA 1.794 53.870 52.037 0.065 0.000 0.633 119 A CB -1.193 17.851 19.000 0.074 0.000 0.819 119 A HN 0.529 nan 8.150 nan 0.000 0.448 120 Y N 0.554 120.813 120.300 -0.069 0.000 2.089 120 Y HA -0.202 4.352 4.550 0.008 0.000 0.282 120 Y C 2.009 177.926 175.900 0.028 0.000 1.139 120 Y CA 1.646 59.746 58.100 -0.000 0.000 1.123 120 Y CB -0.595 37.828 38.460 -0.062 0.000 0.980 120 Y HN 0.259 nan 8.280 nan 0.000 0.493 121 I N 0.475 120.908 120.570 -0.229 0.000 2.248 121 I HA -0.347 3.827 4.170 0.007 0.000 0.248 121 I C 2.552 178.646 176.117 -0.039 0.000 1.107 121 I CA 1.895 63.079 61.300 -0.193 0.000 1.373 121 I CB -0.505 37.531 38.000 0.060 0.000 1.055 121 I HN 0.413 nan 8.210 nan 0.000 0.418 122 E N 1.288 121.512 120.200 0.040 0.000 2.023 122 E HA -0.258 4.096 4.350 0.007 0.000 0.196 122 E C 2.389 179.020 176.600 0.053 0.000 1.003 122 E CA 1.444 57.910 56.400 0.111 0.000 0.809 122 E CB 0.002 29.810 29.700 0.180 0.000 0.755 122 E HN 0.371 nan 8.360 nan 0.000 0.449 123 R N -0.420 120.092 120.500 0.020 0.000 2.105 123 R HA -0.109 4.235 4.340 0.007 0.000 0.239 123 R C 2.192 178.485 176.300 -0.012 0.000 1.135 123 R CA 1.399 57.510 56.100 0.019 0.000 0.967 123 R CB -0.183 30.148 30.300 0.052 0.000 0.861 123 R HN 0.318 nan 8.270 nan 0.000 0.442 124 M N 0.742 120.274 119.600 -0.115 0.000 2.686 124 M HA -0.006 4.478 4.480 0.007 0.000 0.246 124 M C -0.084 176.354 176.300 0.229 0.000 1.096 124 M CA 0.573 55.850 55.300 -0.039 0.000 1.076 124 M CB -0.764 31.616 32.600 -0.366 0.000 1.504 124 M HN 0.126 nan 8.290 nan 0.000 0.524 125 N N 0.058 118.840 118.700 0.137 0.000 2.758 125 N HA -0.211 4.533 4.740 0.007 0.000 0.248 125 N C -1.270 174.260 175.510 0.034 0.000 1.076 125 N CA 0.664 53.762 53.050 0.079 0.000 0.696 125 N CB -1.716 36.779 38.487 0.014 0.000 0.979 125 N HN 0.332 nan 8.380 nan 0.000 0.550 126 Y N -0.103 120.186 120.300 -0.018 0.000 2.621 126 Y HA 0.739 5.294 4.550 0.008 0.000 0.334 126 Y C 0.630 176.572 175.900 0.069 0.000 1.074 126 Y CA -0.827 57.281 58.100 0.013 0.000 1.149 126 Y CB 1.499 39.957 38.460 -0.003 0.000 1.302 126 Y HN 0.102 nan 8.280 nan 0.000 0.501 127 I N 0.759 121.459 120.570 0.218 0.000 2.619 127 I HA 0.211 4.385 4.170 0.007 0.000 0.292 127 I C 0.105 176.351 176.117 0.216 0.000 1.100 127 I CA -0.416 61.001 61.300 0.195 0.000 1.043 127 I CB 1.720 39.785 38.000 0.107 0.000 1.239 127 I HN 0.784 nan 8.210 nan 0.000 0.420 128 H N 6.516 125.663 119.070 0.129 0.000 2.388 128 H HA 0.219 4.779 4.556 0.007 0.000 0.304 128 H C 0.706 176.034 175.328 -0.000 0.000 1.049 128 H CA 1.369 57.446 56.048 0.047 0.000 1.371 128 H CB 0.611 30.362 29.762 -0.019 0.000 1.436 128 H HN 0.656 nan 8.280 nan 0.000 0.544 129 R N -0.264 120.346 120.500 0.184 0.000 3.922 129 R HA -0.188 4.156 4.340 0.007 0.000 0.447 129 R C -0.666 175.746 176.300 0.187 0.000 1.035 129 R CA 1.226 57.357 56.100 0.051 0.000 1.289 129 R CB -1.579 28.552 30.300 -0.282 0.000 1.906 129 R HN 0.355 nan 8.270 nan 0.000 0.540 130 D N 0.107 120.707 120.400 0.334 0.000 3.216 130 D HA 0.169 4.813 4.640 0.007 0.000 0.348 130 D C -1.244 175.172 176.300 0.195 0.000 1.407 130 D CA -0.383 53.773 54.000 0.260 0.000 0.744 130 D CB 0.416 41.311 40.800 0.158 0.000 1.264 130 D HN 0.026 nan 8.370 nan 0.000 0.543 131 L N 2.374 123.677 121.223 0.133 0.000 2.331 131 L HA 0.629 4.973 4.340 0.007 0.000 0.278 131 L C -0.119 176.740 176.870 -0.018 0.000 1.106 131 L CA 0.580 55.380 54.840 -0.066 0.000 0.824 131 L CB 0.038 42.122 42.059 0.041 0.000 1.142 131 L HN 0.373 nan 8.230 nan 0.000 0.443 132 R N 1.580 122.009 120.500 -0.118 0.000 3.231 132 R HA 0.143 4.488 4.340 0.007 0.000 0.279 132 R C 0.145 176.374 176.300 -0.119 0.000 0.990 132 R CA -0.119 55.894 56.100 -0.146 0.000 0.879 132 R CB -0.085 29.813 30.300 -0.671 0.000 1.289 132 R HN 0.322 nan 8.270 nan 0.000 0.529 133 S N 0.555 116.247 115.700 -0.013 0.000 2.381 133 S HA -0.308 4.166 4.470 0.007 0.000 0.230 133 S C 1.854 176.428 174.600 -0.042 0.000 1.052 133 S CA 2.540 60.745 58.200 0.008 0.000 1.068 133 S CB -0.446 62.810 63.200 0.093 0.000 0.918 133 S HN 0.681 nan 8.310 nan 0.000 0.448 134 A N 1.262 124.024 122.820 -0.096 0.000 2.019 134 A HA -0.037 4.288 4.320 0.007 0.000 0.219 134 A C 1.782 179.307 177.584 -0.097 0.000 1.164 134 A CA 1.533 53.513 52.037 -0.095 0.000 0.644 134 A CB -0.482 18.436 19.000 -0.137 0.000 0.805 134 A HN 0.633 nan 8.150 nan 0.000 0.449 135 N N -0.176 118.450 118.700 -0.124 0.000 2.322 135 N HA 0.129 4.873 4.740 0.007 0.000 0.194 135 N C -0.452 174.995 175.510 -0.105 0.000 1.126 135 N CA 0.252 53.239 53.050 -0.104 0.000 0.845 135 N CB 0.393 38.820 38.487 -0.100 0.000 0.976 135 N HN 0.246 nan 8.380 nan 0.000 0.475 136 I N 2.019 122.534 120.570 -0.091 0.000 2.312 136 I HA 0.286 4.460 4.170 0.007 0.000 0.290 136 I C 0.156 176.228 176.117 -0.075 0.000 1.008 136 I CA -0.576 60.675 61.300 -0.081 0.000 1.226 136 I CB 0.952 38.916 38.000 -0.060 0.000 1.371 136 I HN -0.220 nan 8.210 nan 0.000 0.468 137 L N 6.636 127.808 121.223 -0.085 0.000 2.325 137 L HA 0.540 4.884 4.340 0.007 0.000 0.279 137 L C -0.199 176.579 176.870 -0.154 0.000 1.054 137 L CA -0.871 53.901 54.840 -0.115 0.000 0.804 137 L CB 1.778 43.770 42.059 -0.112 0.000 1.200 137 L HN 0.186 nan 8.230 nan 0.000 0.436 138 V N 1.981 121.757 119.914 -0.231 0.000 2.398 138 V HA 0.614 4.738 4.120 0.007 0.000 0.286 138 V C 0.640 176.535 176.094 -0.331 0.000 1.026 138 V CA -0.366 61.738 62.300 -0.328 0.000 0.868 138 V CB 1.176 32.630 31.823 -0.615 0.000 0.982 138 V HN 0.925 nan 8.190 nan 0.000 0.443 139 G N 3.009 111.656 108.800 -0.255 0.000 2.828 139 G HA2 0.285 4.249 3.960 0.007 0.000 0.244 139 G HA3 0.285 4.249 3.960 0.007 0.000 0.244 139 G C -0.255 174.535 174.900 -0.183 0.000 1.365 139 G CA -0.744 44.227 45.100 -0.214 0.000 1.041 139 G HN 0.543 nan 8.290 nan 0.000 0.560 140 N N -0.038 118.596 118.700 -0.111 0.000 2.518 140 N HA 0.357 5.101 4.740 0.007 0.000 0.266 140 N C 0.996 176.477 175.510 -0.048 0.000 1.196 140 N CA 1.260 54.270 53.050 -0.067 0.000 0.947 140 N CB 1.088 39.559 38.487 -0.026 0.000 1.098 140 N HN 1.122 nan 8.380 nan 0.000 0.450 141 G N 2.263 111.047 108.800 -0.025 0.000 2.225 141 G HA2 -0.242 3.723 3.960 0.007 0.000 0.264 141 G HA3 -0.242 3.723 3.960 0.007 0.000 0.264 141 G C 0.473 175.366 174.900 -0.012 0.000 1.060 141 G CA 0.116 45.213 45.100 -0.005 0.000 0.833 141 G HN 0.735 nan 8.290 nan 0.000 0.498 142 L N -2.286 118.920 121.223 -0.029 0.000 3.678 142 L HA -0.202 4.143 4.340 0.007 0.000 0.425 142 L C 0.638 177.479 176.870 -0.049 0.000 1.240 142 L CA 0.431 55.252 54.840 -0.031 0.000 0.876 142 L CB -1.359 40.727 42.059 0.045 0.000 1.766 142 L HN 0.387 nan 8.230 nan 0.000 0.917 143 I N -0.193 120.327 120.570 -0.082 0.000 2.396 143 I HA 0.236 4.411 4.170 0.007 0.000 0.292 143 I C 0.681 176.745 176.117 -0.089 0.000 0.999 143 I CA 0.018 61.281 61.300 -0.062 0.000 1.310 143 I CB 1.422 39.389 38.000 -0.054 0.000 1.404 143 I HN 0.139 nan 8.210 nan 0.000 0.496 144 C N 6.084 125.351 119.300 -0.053 0.000 2.455 144 C HA 0.586 5.050 4.460 0.007 0.000 0.320 144 C C 0.113 175.081 174.990 -0.037 0.000 1.226 144 C CA -0.860 58.124 59.018 -0.058 0.000 1.569 144 C CB 1.642 29.363 27.740 -0.031 0.000 2.200 144 C HN 0.706 nan 8.230 nan 0.000 0.491 145 K N 2.354 122.727 120.400 -0.046 0.000 2.469 145 K HA 0.634 4.958 4.320 0.007 0.000 0.254 145 K C -1.260 175.323 176.600 -0.028 0.000 0.939 145 K CA -0.521 55.754 56.287 -0.020 0.000 0.812 145 K CB 2.216 34.712 32.500 -0.007 0.000 1.301 145 K HN 0.545 nan 8.250 nan 0.000 0.433 146 I N 1.958 122.525 120.570 -0.006 0.000 2.428 146 I HA 0.364 4.538 4.170 0.007 0.000 0.289 146 I C 0.038 176.179 176.117 0.039 0.000 1.019 146 I CA -0.092 61.176 61.300 -0.054 0.000 1.351 146 I CB 1.387 39.334 38.000 -0.090 0.000 1.412 146 I HN 0.698 nan 8.210 nan 0.000 0.513 147 A N 4.161 126.957 122.820 -0.041 0.000 2.530 147 A HA 0.613 4.938 4.320 0.007 0.000 0.288 147 A C -0.726 176.795 177.584 -0.105 0.000 1.172 147 A CA -0.407 51.637 52.037 0.011 0.000 0.733 147 A CB 1.390 20.397 19.000 0.013 0.000 1.320 147 A HN 0.751 nan 8.150 nan 0.000 0.419 148 D N -1.310 119.059 120.400 -0.051 0.000 3.830 148 D HA -0.140 4.504 4.640 0.007 0.000 0.247 148 D C -0.981 175.110 176.300 -0.348 0.000 1.073 148 D CA 0.593 54.531 54.000 -0.104 0.000 1.116 148 D CB -1.145 39.611 40.800 -0.072 0.000 0.909 148 D HN 0.451 nan 8.370 nan 0.000 0.418 149 F N 0.628 120.480 119.950 -0.164 0.000 2.798 149 F HA 0.335 4.866 4.527 0.006 0.000 0.291 149 F C 2.208 177.877 175.800 -0.217 0.000 1.174 149 F CA 0.156 57.998 58.000 -0.263 0.000 1.392 149 F CB 0.590 39.483 39.000 -0.179 0.000 0.966 149 F HN 0.362 nan 8.300 nan 0.000 0.509 150 G N 0.323 109.066 108.800 -0.095 0.000 2.442 150 G HA2 -0.200 3.764 3.960 0.007 0.000 0.219 150 G HA3 -0.200 3.764 3.960 0.007 0.000 0.219 150 G C 1.388 176.247 174.900 -0.069 0.000 1.141 150 G CA 0.736 45.790 45.100 -0.075 0.000 0.763 150 G HN 0.422 nan 8.290 nan 0.000 0.554 151 L N 0.464 121.631 121.223 -0.093 0.000 2.728 151 L HA 0.422 4.767 4.340 0.007 0.000 0.238 151 L C 1.376 178.196 176.870 -0.083 0.000 1.143 151 L CA -0.471 54.334 54.840 -0.058 0.000 0.937 151 L CB 0.122 42.190 42.059 0.015 0.000 1.225 151 L HN 0.178 nan 8.230 nan 0.000 0.507 152 A N 1.289 124.061 122.820 -0.080 0.000 2.477 152 A HA 0.491 4.815 4.320 0.007 0.000 0.246 152 A C 0.083 177.694 177.584 0.045 0.000 1.078 152 A CA 0.198 52.251 52.037 0.028 0.000 0.770 152 A CB 0.232 19.390 19.000 0.264 0.000 1.011 152 A HN 0.210 nan 8.150 nan 0.000 0.494 153 R N 0.814 121.326 120.500 0.020 0.000 2.771 153 R HA 0.412 4.756 4.340 0.007 0.000 0.274 153 R C -1.441 174.718 176.300 -0.235 0.000 0.987 153 R CA -1.013 55.041 56.100 -0.076 0.000 0.908 153 R CB 1.454 31.705 30.300 -0.081 0.000 1.213 153 R HN 0.663 nan 8.270 nan 0.000 0.468 154 L N 3.245 124.219 121.223 -0.414 0.000 2.313 154 L HA 0.279 4.624 4.340 0.007 0.000 0.282 154 L C -0.133 176.541 176.870 -0.327 0.000 1.092 154 L CA -0.127 54.289 54.840 -0.706 0.000 0.831 154 L CB 0.346 42.020 42.059 -0.642 0.000 1.159 154 L HN 0.389 nan 8.230 nan 0.000 0.442 155 I N 5.383 125.804 120.570 -0.248 0.000 2.587 155 I HA 0.019 4.193 4.170 0.007 0.000 0.284 155 I C 1.291 177.353 176.117 -0.092 0.000 1.134 155 I CA 0.270 61.504 61.300 -0.110 0.000 1.410 155 I CB 0.049 38.020 38.000 -0.048 0.000 1.392 155 I HN 0.741 nan 8.210 nan 0.000 0.545 156 E N 4.778 124.940 120.200 -0.062 0.000 2.408 156 E HA -0.115 4.239 4.350 0.007 0.000 0.289 156 E C 1.116 177.699 176.600 -0.029 0.000 0.770 156 E CA 0.957 57.329 56.400 -0.046 0.000 1.717 156 E CB 0.062 29.743 29.700 -0.031 0.000 1.271 156 E HN 0.496 nan 8.360 nan 0.000 0.567 157 D N -0.314 120.076 120.400 -0.017 0.000 2.117 157 D HA -0.082 4.562 4.640 0.007 0.000 0.198 157 D C 1.223 177.519 176.300 -0.007 0.000 0.982 157 D CA 1.360 55.354 54.000 -0.010 0.000 0.828 157 D CB 0.049 40.844 40.800 -0.007 0.000 0.967 157 D HN 0.207 nan 8.370 nan 0.000 0.464 158 N N -1.865 116.833 118.700 -0.003 0.000 2.034 158 N HA -0.053 4.691 4.740 0.007 0.000 0.286 158 N C -1.058 174.462 175.510 0.017 0.000 1.316 158 N CA 0.265 53.317 53.050 0.004 0.000 0.854 158 N CB 0.621 39.109 38.487 0.003 0.000 1.582 158 N HN 0.216 nan 8.380 nan 0.000 0.719 162 A N 1.957 124.896 122.820 0.197 0.000 2.482 162 A HA 0.315 4.639 4.320 0.007 0.000 0.249 162 A C 1.335 179.005 177.584 0.144 0.000 1.114 162 A CA 0.084 52.234 52.037 0.188 0.000 0.797 162 A CB 0.155 19.347 19.000 0.321 0.000 1.067 162 A HN 0.837 nan 8.150 nan 0.000 0.514 163 R N -0.130 120.443 120.500 0.122 0.000 2.377 163 R HA -0.024 4.320 4.340 0.007 0.000 0.207 163 R C 0.380 176.737 176.300 0.094 0.000 1.075 163 R CA 0.969 57.121 56.100 0.087 0.000 1.035 163 R CB -0.581 29.760 30.300 0.067 0.000 0.857 163 R HN 0.780 nan 8.270 nan 0.000 0.475 164 Q N -2.474 117.405 119.800 0.132 0.000 2.481 164 Q HA -0.233 4.112 4.340 0.007 0.000 0.258 164 Q C 0.810 176.872 176.000 0.104 0.000 0.961 164 Q CA 0.622 56.498 55.803 0.121 0.000 1.121 164 Q CB -1.542 27.245 28.738 0.083 0.000 1.503 164 Q HN 0.675 nan 8.270 nan 0.000 0.544 165 G N -0.388 108.478 108.800 0.110 0.000 2.906 165 G HA2 0.466 4.430 3.960 0.007 0.000 0.200 165 G HA3 0.466 4.430 3.960 0.007 0.000 0.200 165 G C 0.391 175.327 174.900 0.060 0.000 1.101 165 G CA 0.148 45.291 45.100 0.071 0.000 0.760 165 G HN 0.542 nan 8.290 nan 0.000 0.694 166 A N 0.400 123.249 122.820 0.049 0.000 2.616 166 A HA 0.379 4.703 4.320 0.007 0.000 0.234 166 A C 0.250 177.748 177.584 -0.144 0.000 1.024 166 A CA 0.627 52.602 52.037 -0.104 0.000 0.758 166 A CB 0.086 18.966 19.000 -0.200 0.000 0.939 166 A HN 0.316 nan 8.150 nan 0.000 0.510 167 K N 1.907 122.148 120.400 -0.265 0.000 2.213 167 K HA 0.619 4.944 4.320 0.007 0.000 0.270 167 K C -1.368 175.050 176.600 -0.303 0.000 1.002 167 K CA -0.164 56.041 56.287 -0.138 0.000 0.868 167 K CB 0.235 32.695 32.500 -0.066 0.000 1.093 167 K HN 0.415 nan 8.250 nan 0.000 0.454 168 F N 4.286 124.297 119.950 0.103 0.000 2.523 168 F HA 0.432 4.963 4.527 0.007 0.000 0.329 168 F C -1.541 174.344 175.800 0.141 0.000 1.061 168 F CA -2.391 55.688 58.000 0.131 0.000 0.967 168 F CB 1.220 40.352 39.000 0.221 0.000 1.218 168 F HN 0.495 nan 8.300 nan 0.000 0.480 169 P HA -0.043 nan 4.420 nan 0.000 0.248 169 P C 1.223 178.779 177.300 0.427 0.000 1.550 169 P CA 0.388 63.721 63.100 0.388 0.000 1.252 169 P CB -0.211 31.716 31.700 0.378 0.000 1.869 170 I N 2.026 122.753 120.570 0.262 0.000 2.191 170 I HA -0.322 3.852 4.170 0.007 0.000 0.248 170 I C 2.000 178.176 176.117 0.098 0.000 1.061 170 I CA 1.962 63.339 61.300 0.128 0.000 1.329 170 I CB -0.763 37.259 38.000 0.037 0.000 1.024 170 I HN 0.348 nan 8.210 nan 0.000 0.423 171 K N -1.289 119.207 120.400 0.161 0.000 2.217 171 K HA -0.151 4.173 4.320 0.007 0.000 0.202 171 K C 1.903 178.559 176.600 0.094 0.000 1.051 171 K CA 1.101 57.392 56.287 0.006 0.000 0.952 171 K CB -0.048 32.299 32.500 -0.255 0.000 0.736 171 K HN 0.458 nan 8.250 nan 0.000 0.453 172 W N 1.205 122.680 121.300 0.292 0.000 3.107 172 W HA 0.119 4.784 4.660 0.008 0.000 0.293 172 W C 0.133 176.880 176.519 0.380 0.000 1.239 172 W CA -0.085 57.476 57.345 0.361 0.000 1.653 172 W CB 0.370 29.992 29.460 0.271 0.000 1.068 172 W HN -0.176 nan 8.180 nan 0.000 0.615 173 T N 1.727 116.533 114.554 0.420 0.000 2.817 173 T HA 0.463 4.817 4.350 0.007 0.000 0.293 173 T C 0.422 174.920 174.700 -0.337 0.000 0.964 173 T CA -0.301 61.889 62.100 0.150 0.000 1.085 173 T CB 1.763 70.724 68.868 0.155 0.000 0.921 173 T HN -0.021 nan 8.240 nan 0.000 0.502 174 A N 6.047 128.492 122.820 -0.624 0.000 2.483 174 A HA 0.312 4.636 4.320 0.007 0.000 0.238 174 A C -0.602 176.424 177.584 -0.930 0.000 1.070 174 A CA -1.093 50.140 52.037 -1.340 0.000 0.770 174 A CB -0.032 18.599 19.000 -0.615 0.000 1.008 174 A HN 0.577 nan 8.150 nan 0.000 0.497 175 P HA -0.229 nan 4.420 nan 0.000 0.215 175 P C 1.062 178.095 177.300 -0.445 0.000 1.153 175 P CA 1.687 64.426 63.100 -0.602 0.000 0.853 175 P CB 0.000 31.401 31.700 -0.499 0.000 0.788 176 E N 0.594 120.599 120.200 -0.326 0.000 2.409 176 E HA -0.084 4.271 4.350 0.007 0.000 0.198 176 E C 1.686 178.130 176.600 -0.261 0.000 1.024 176 E CA 1.215 57.545 56.400 -0.118 0.000 0.861 176 E CB -0.705 28.994 29.700 -0.001 0.000 0.788 176 E HN 0.198 nan 8.360 nan 0.000 0.521 177 A N 1.311 123.819 122.820 -0.520 0.000 1.924 177 A HA 0.407 4.731 4.320 0.007 0.000 0.211 177 A C 2.313 179.437 177.584 -0.767 0.000 1.198 177 A CA 0.932 52.418 52.037 -0.918 0.000 0.657 177 A CB -0.210 17.951 19.000 -1.398 0.000 0.852 177 A HN 0.338 nan 8.150 nan 0.000 0.454 178 A N -1.002 121.503 122.820 -0.525 0.000 2.251 178 A HA 0.443 4.767 4.320 0.007 0.000 0.209 178 A C 1.656 179.052 177.584 -0.314 0.000 1.187 178 A CA 0.547 52.404 52.037 -0.300 0.000 0.823 178 A CB -0.278 18.595 19.000 -0.211 0.000 0.846 178 A HN 0.411 nan 8.150 nan 0.000 0.486 179 L N -3.101 117.818 121.223 -0.506 0.000 2.642 179 L HA 0.206 4.550 4.340 0.007 0.000 0.233 179 L C 1.016 177.371 176.870 -0.860 0.000 1.077 179 L CA 0.424 54.830 54.840 -0.723 0.000 0.879 179 L CB 0.357 41.809 42.059 -1.013 0.000 1.151 179 L HN 0.437 nan 8.230 nan 0.000 0.495 180 Y N -0.878 119.337 120.300 -0.143 0.000 2.540 180 Y HA 0.403 4.958 4.550 0.007 0.000 0.257 180 Y C 1.608 177.448 175.900 -0.099 0.000 1.090 180 Y CA -0.268 57.769 58.100 -0.106 0.000 1.242 180 Y CB 0.305 38.699 38.460 -0.111 0.000 1.325 180 Y HN 0.047 nan 8.280 nan 0.000 0.544 181 G N 1.898 110.643 108.800 -0.093 0.000 2.198 181 G HA2 -0.367 3.597 3.960 0.007 0.000 0.260 181 G HA3 -0.367 3.597 3.960 0.007 0.000 0.260 181 G C 0.200 175.070 174.900 -0.050 0.000 1.025 181 G CA 0.334 45.402 45.100 -0.053 0.000 0.769 181 G HN 0.353 nan 8.290 nan 0.000 0.507 182 R N -0.201 120.194 120.500 -0.174 0.000 2.391 182 R HA 0.646 4.990 4.340 0.007 0.000 0.310 182 R C -0.633 175.529 176.300 -0.231 0.000 1.174 182 R CA -1.146 54.897 56.100 -0.096 0.000 1.118 182 R CB -0.461 29.822 30.300 -0.028 0.000 1.134 182 R HN 0.032 nan 8.270 nan 0.000 0.524 183 F N 2.406 122.322 119.950 -0.057 0.000 2.399 183 F HA 0.573 5.105 4.527 0.007 0.000 0.334 183 F C 0.873 176.658 175.800 -0.025 0.000 1.097 183 F CA 0.200 58.159 58.000 -0.069 0.000 1.076 183 F CB 2.048 40.980 39.000 -0.114 0.000 1.162 183 F HN 0.677 nan 8.300 nan 0.000 0.495 184 T N -0.468 114.197 114.554 0.185 0.000 2.762 184 T HA 0.279 4.633 4.350 0.007 0.000 0.301 184 T C 0.291 175.079 174.700 0.146 0.000 1.299 184 T CA -0.700 61.474 62.100 0.123 0.000 1.005 184 T CB 0.952 69.858 68.868 0.062 0.000 1.377 184 T HN 0.395 nan 8.240 nan 0.000 0.504 185 I N 0.961 121.603 120.570 0.120 0.000 2.361 185 I HA 0.004 4.178 4.170 0.007 0.000 0.251 185 I C 1.969 178.143 176.117 0.095 0.000 1.133 185 I CA 1.544 62.935 61.300 0.152 0.000 1.413 185 I CB -0.515 37.560 38.000 0.126 0.000 1.073 185 I HN 0.540 nan 8.210 nan 0.000 0.424 186 K N 0.212 120.636 120.400 0.040 0.000 2.209 186 K HA 0.003 4.327 4.320 0.007 0.000 0.204 186 K C 2.169 178.832 176.600 0.105 0.000 1.048 186 K CA 1.163 57.453 56.287 0.004 0.000 0.940 186 K CB -0.546 31.957 32.500 0.006 0.000 0.729 186 K HN 0.344 nan 8.250 nan 0.000 0.451 187 S N 1.482 117.270 115.700 0.147 0.000 2.406 187 S HA -0.088 4.386 4.470 0.007 0.000 0.228 187 S C 1.297 176.097 174.600 0.333 0.000 1.020 187 S CA 1.018 59.336 58.200 0.197 0.000 0.965 187 S CB -0.056 63.238 63.200 0.156 0.000 0.798 187 S HN 0.281 nan 8.310 nan 0.000 0.488 188 D N 1.206 121.811 120.400 0.341 0.000 2.183 188 D HA -0.015 4.630 4.640 0.007 0.000 0.203 188 D C 1.995 178.621 176.300 0.542 0.000 0.969 188 D CA 0.598 54.876 54.000 0.462 0.000 0.842 188 D CB -0.243 40.875 40.800 0.529 0.000 0.957 188 D HN 0.201 nan 8.370 nan 0.000 0.484 189 V N 1.142 121.204 119.914 0.245 0.000 2.343 189 V HA -0.199 3.925 4.120 0.007 0.000 0.247 189 V C 2.214 178.472 176.094 0.275 0.000 1.051 189 V CA 1.254 63.552 62.300 -0.004 0.000 1.036 189 V CB -0.499 31.118 31.823 -0.344 0.000 0.654 189 V HN 0.387 nan 8.190 nan 0.000 0.451 190 W N 1.292 122.707 121.300 0.192 0.000 2.355 190 W HA -0.190 4.474 4.660 0.007 0.000 0.309 190 W C 2.450 179.232 176.519 0.438 0.000 1.206 190 W CA 2.077 59.618 57.345 0.328 0.000 1.284 190 W CB -0.613 29.011 29.460 0.273 0.000 1.145 190 W HN 0.329 nan 8.180 nan 0.000 0.502 191 S N 0.706 116.852 115.700 0.743 0.000 2.399 191 S HA -0.211 4.263 4.470 0.007 0.000 0.231 191 S C 1.542 176.442 174.600 0.500 0.000 1.022 191 S CA 1.494 60.090 58.200 0.661 0.000 0.983 191 S CB -0.947 62.596 63.200 0.572 0.000 0.803 191 S HN 0.329 nan 8.310 nan 0.000 0.480 192 F N 2.585 122.753 119.950 0.364 0.000 2.186 192 F HA 0.039 4.570 4.527 0.007 0.000 0.299 192 F C 2.244 178.140 175.800 0.160 0.000 1.090 192 F CA 1.123 59.292 58.000 0.282 0.000 1.307 192 F CB -0.880 38.379 39.000 0.433 0.000 1.019 192 F HN 0.216 nan 8.300 nan 0.000 0.489 193 G N 0.666 109.544 108.800 0.129 0.000 2.442 193 G HA2 -0.241 3.723 3.960 0.007 0.000 0.219 193 G HA3 -0.241 3.723 3.960 0.007 0.000 0.219 193 G C 1.734 176.675 174.900 0.069 0.000 1.141 193 G CA 1.237 46.202 45.100 -0.225 0.000 0.763 193 G HN 0.480 nan 8.290 nan 0.000 0.554 194 I N 0.088 120.878 120.570 0.367 0.000 2.761 194 I HA 0.079 4.253 4.170 0.007 0.000 0.261 194 I C 2.425 178.626 176.117 0.141 0.000 1.198 194 I CA 0.115 61.589 61.300 0.290 0.000 1.482 194 I CB 0.059 38.130 38.000 0.119 0.000 1.100 194 I HN 0.155 nan 8.210 nan 0.000 0.445 195 L N 0.461 121.743 121.223 0.098 0.000 2.109 195 L HA -0.147 4.197 4.340 0.007 0.000 0.207 195 L C 2.429 179.231 176.870 -0.114 0.000 1.086 195 L CA 1.263 56.122 54.840 0.032 0.000 0.760 195 L CB -0.041 41.957 42.059 -0.103 0.000 0.910 195 L HN 0.166 nan 8.230 nan 0.000 0.437 196 L N -0.582 120.476 121.223 -0.275 0.000 2.013 196 L HA -0.282 4.063 4.340 0.007 0.000 0.212 196 L C 2.523 179.354 176.870 -0.065 0.000 1.073 196 L CA 2.009 56.719 54.840 -0.217 0.000 0.753 196 L CB -1.117 40.801 42.059 -0.234 0.000 0.890 196 L HN 0.303 nan 8.230 nan 0.000 0.432 197 T N -0.494 114.055 114.554 -0.007 0.000 2.624 197 T HA -0.256 4.098 4.350 0.007 0.000 0.268 197 T C 1.687 176.391 174.700 0.007 0.000 1.041 197 T CA 1.928 64.043 62.100 0.025 0.000 1.159 197 T CB -0.236 68.652 68.868 0.033 0.000 0.863 197 T HN 0.453 nan 8.240 nan 0.000 0.434 198 E N 0.517 120.736 120.200 0.033 0.000 2.007 198 E HA -0.081 4.273 4.350 0.007 0.000 0.194 198 E C 2.134 178.760 176.600 0.042 0.000 0.999 198 E CA 0.847 57.286 56.400 0.065 0.000 0.811 198 E CB -0.381 29.414 29.700 0.157 0.000 0.762 198 E HN 0.178 nan 8.360 nan 0.000 0.450 199 L N 0.794 122.033 121.223 0.027 0.000 2.351 199 L HA -0.131 4.213 4.340 0.007 0.000 0.220 199 L C 1.883 178.765 176.870 0.019 0.000 1.127 199 L CA 1.191 56.044 54.840 0.022 0.000 0.786 199 L CB 0.041 42.098 42.059 -0.004 0.000 0.914 199 L HN -0.019 nan 8.230 nan 0.000 0.443 200 V N -1.509 118.412 119.914 0.012 0.000 3.431 200 V HA 0.022 4.146 4.120 0.007 0.000 0.253 200 V C 1.507 177.604 176.094 0.006 0.000 1.184 200 V CA 1.208 63.516 62.300 0.014 0.000 1.104 200 V CB 0.140 31.972 31.823 0.015 0.000 0.799 200 V HN 0.704 nan 8.190 nan 0.000 0.462 201 T N -3.063 111.493 114.554 0.003 0.000 3.269 201 T HA 0.254 4.608 4.350 0.007 0.000 0.269 201 T C 0.378 175.078 174.700 0.001 0.000 0.993 201 T CA -0.436 61.662 62.100 -0.004 0.000 0.909 201 T CB 0.146 69.004 68.868 -0.015 0.000 1.115 201 T HN 0.185 nan 8.240 nan 0.000 0.543 202 K N 1.014 121.416 120.400 0.003 0.000 3.117 202 K HA -0.165 4.160 4.320 0.007 0.000 0.269 202 K C 0.994 177.604 176.600 0.017 0.000 1.098 202 K CA 0.727 57.013 56.287 -0.001 0.000 0.785 202 K CB -2.262 30.230 32.500 -0.014 0.000 1.242 202 K HN 1.372 nan 8.250 nan 0.000 0.491 203 G N 0.670 109.493 108.800 0.038 0.000 2.272 203 G HA2 -0.375 3.590 3.960 0.007 0.000 0.280 203 G HA3 -0.375 3.590 3.960 0.007 0.000 0.280 203 G C 0.078 175.021 174.900 0.071 0.000 1.067 203 G CA 0.703 45.844 45.100 0.068 0.000 0.902 203 G HN 0.572 nan 8.290 nan 0.000 0.500 204 R N -0.503 120.026 120.500 0.048 0.000 2.582 204 R HA 0.535 4.879 4.340 0.007 0.000 0.271 204 R C 0.565 176.896 176.300 0.051 0.000 1.078 204 R CA -0.285 55.836 56.100 0.035 0.000 1.127 204 R CB 1.013 31.313 30.300 0.000 0.000 1.038 204 R HN 0.405 nan 8.270 nan 0.000 0.500 205 V N 6.053 125.996 119.914 0.048 0.000 2.508 205 V HA 0.231 4.355 4.120 0.007 0.000 0.281 205 V C -1.849 174.201 176.094 -0.073 0.000 1.041 205 V CA -1.861 60.468 62.300 0.048 0.000 1.016 205 V CB 1.045 32.914 31.823 0.077 0.000 0.984 205 V HN 0.825 nan 8.190 nan 0.000 0.478 206 P HA 0.016 nan 4.420 nan 0.000 0.269 206 P C -0.790 176.415 177.300 -0.159 0.000 1.217 206 P CA 0.267 63.149 63.100 -0.364 0.000 0.783 206 P CB 0.035 31.354 31.700 -0.634 0.000 0.898 207 Y N -1.942 118.238 120.300 -0.200 0.000 2.988 207 Y HA -0.208 4.346 4.550 0.007 0.000 0.193 207 Y C -1.107 174.736 175.900 -0.097 0.000 1.388 207 Y CA -0.133 57.879 58.100 -0.147 0.000 0.904 207 Y CB -3.052 35.313 38.460 -0.158 0.000 1.297 207 Y HN 0.463 nan 8.280 nan 0.000 0.432 208 P HA -0.312 nan 4.420 nan 0.000 0.215 208 P C 1.736 179.050 177.300 0.023 0.000 0.896 208 P CA 2.644 65.747 63.100 0.005 0.000 1.030 208 P CB -0.079 31.612 31.700 -0.015 0.000 0.731 209 G N -1.619 107.194 108.800 0.022 0.000 2.956 209 G HA2 0.068 4.032 3.960 0.007 0.000 0.207 209 G HA3 0.068 4.032 3.960 0.007 0.000 0.207 209 G C 0.593 175.506 174.900 0.022 0.000 1.162 209 G CA 0.193 45.305 45.100 0.020 0.000 0.796 209 G HN 0.254 nan 8.290 nan 0.000 0.527 210 M N -0.034 119.585 119.600 0.031 0.000 2.706 210 M HA 0.563 5.047 4.480 0.007 0.000 0.304 210 M C -0.769 175.530 176.300 -0.002 0.000 1.217 210 M CA -1.171 54.135 55.300 0.011 0.000 0.922 210 M CB 1.480 34.082 32.600 0.003 0.000 1.637 210 M HN 0.012 nan 8.290 nan 0.000 0.492 211 N N -0.409 118.277 118.700 -0.023 0.000 2.362 211 N HA 0.352 5.096 4.740 0.007 0.000 0.299 211 N C -0.492 174.986 175.510 -0.055 0.000 1.170 211 N CA -0.788 52.248 53.050 -0.024 0.000 0.825 211 N CB 0.585 39.065 38.487 -0.013 0.000 1.299 211 N HN 0.638 nan 8.380 nan 0.000 0.502 212 N N -0.018 118.658 118.700 -0.041 0.000 2.187 212 N HA -0.284 4.460 4.740 0.007 0.000 0.194 212 N C 1.371 176.835 175.510 -0.077 0.000 1.002 212 N CA 1.429 54.444 53.050 -0.057 0.000 0.882 212 N CB -0.192 38.288 38.487 -0.011 0.000 1.003 212 N HN 0.621 nan 8.380 nan 0.000 0.443 213 R N 1.330 121.795 120.500 -0.059 0.000 2.057 213 R HA 0.025 4.369 4.340 0.007 0.000 0.229 213 R C 1.634 177.887 176.300 -0.078 0.000 1.136 213 R CA 1.557 57.620 56.100 -0.061 0.000 0.952 213 R CB -0.446 29.830 30.300 -0.041 0.000 0.848 213 R HN 0.379 nan 8.270 nan 0.000 0.430 214 E N -0.117 120.039 120.200 -0.072 0.000 2.015 214 E HA -0.124 4.230 4.350 0.007 0.000 0.191 214 E C 1.960 178.488 176.600 -0.120 0.000 0.991 214 E CA 1.582 57.937 56.400 -0.075 0.000 0.802 214 E CB -0.243 29.428 29.700 -0.048 0.000 0.759 214 E HN 0.100 nan 8.360 nan 0.000 0.447 215 V N 1.939 121.749 119.914 -0.174 0.000 2.527 215 V HA -0.272 3.852 4.120 0.007 0.000 0.255 215 V C 2.320 178.233 176.094 -0.302 0.000 1.081 215 V CA 1.449 63.552 62.300 -0.329 0.000 1.092 215 V CB -0.526 30.990 31.823 -0.512 0.000 0.673 215 V HN 0.272 nan 8.190 nan 0.000 0.470 216 L N -0.510 120.585 121.223 -0.213 0.000 2.093 216 L HA -0.167 4.177 4.340 0.007 0.000 0.208 216 L C 2.619 179.390 176.870 -0.165 0.000 1.085 216 L CA 1.684 56.411 54.840 -0.189 0.000 0.755 216 L CB -0.214 41.756 42.059 -0.149 0.000 0.904 216 L HN 0.358 nan 8.230 nan 0.000 0.435 217 E N -0.450 119.667 120.200 -0.139 0.000 2.076 217 E HA -0.215 4.139 4.350 0.007 0.000 0.190 217 E C 2.066 178.578 176.600 -0.145 0.000 0.979 217 E CA 1.012 57.335 56.400 -0.129 0.000 0.807 217 E CB -0.038 29.600 29.700 -0.103 0.000 0.761 217 E HN 0.278 nan 8.360 nan 0.000 0.454 218 Q N 0.301 120.029 119.800 -0.120 0.000 2.002 218 Q HA -0.174 4.170 4.340 0.007 0.000 0.204 218 Q C 2.259 178.210 176.000 -0.081 0.000 0.988 218 Q CA 2.186 57.935 55.803 -0.090 0.000 0.843 218 Q CB -0.544 28.220 28.738 0.042 0.000 0.908 218 Q HN 0.321 nan 8.270 nan 0.000 0.420 219 V N 1.250 121.133 119.914 -0.052 0.000 2.278 219 V HA -0.335 3.789 4.120 0.007 0.000 0.251 219 V C 2.405 178.495 176.094 -0.005 0.000 1.062 219 V CA 2.880 65.197 62.300 0.027 0.000 1.038 219 V CB -0.663 31.153 31.823 -0.013 0.000 0.646 219 V HN 0.622 nan 8.190 nan 0.000 0.447 220 E N 1.183 121.329 120.200 -0.091 0.000 2.021 220 E HA -0.289 4.065 4.350 0.007 0.000 0.200 220 E C 2.195 178.733 176.600 -0.103 0.000 1.015 220 E CA 2.253 58.594 56.400 -0.098 0.000 0.824 220 E CB -0.777 28.848 29.700 -0.124 0.000 0.762 220 E HN 0.652 nan 8.360 nan 0.000 0.454 221 R N -0.669 119.714 120.500 -0.196 0.000 2.355 221 R HA -0.016 4.328 4.340 0.007 0.000 0.219 221 R C 1.177 177.308 176.300 -0.283 0.000 1.107 221 R CA 0.752 56.672 56.100 -0.302 0.000 1.021 221 R CB -0.331 29.649 30.300 -0.533 0.000 0.852 221 R HN 0.533 nan 8.270 nan 0.000 0.475 222 G N -0.929 107.809 108.800 -0.103 0.000 2.163 222 G HA2 -0.261 3.704 3.960 0.007 0.000 0.213 222 G HA3 -0.261 3.704 3.960 0.007 0.000 0.213 222 G C -0.089 175.035 174.900 0.374 0.000 0.991 222 G CA -0.601 44.570 45.100 0.118 0.000 0.653 222 G HN 0.391 nan 8.290 nan 0.000 0.518 223 Y N 1.416 121.754 120.300 0.063 0.000 2.327 223 Y HA 0.609 5.164 4.550 0.007 0.000 0.336 223 Y C 1.187 177.135 175.900 0.080 0.000 1.035 223 Y CA -1.171 56.967 58.100 0.063 0.000 1.165 223 Y CB 0.788 39.274 38.460 0.042 0.000 1.181 223 Y HN 0.017 nan 8.280 nan 0.000 0.494 224 R N 2.227 122.860 120.500 0.222 0.000 2.981 224 R HA 0.537 4.881 4.340 0.007 0.000 0.228 224 R C -0.393 175.936 176.300 0.049 0.000 1.421 224 R CA -1.241 54.919 56.100 0.099 0.000 1.073 224 R CB 0.985 31.370 30.300 0.141 0.000 1.568 224 R HN 0.684 nan 8.270 nan 0.000 0.514 225 M N 2.372 121.895 119.600 -0.127 0.000 2.288 225 M HA 0.314 4.799 4.480 0.007 0.000 0.334 225 M C -1.872 174.509 176.300 0.135 0.000 1.150 225 M CA -1.483 53.754 55.300 -0.105 0.000 1.118 225 M CB 1.190 33.560 32.600 -0.383 0.000 1.501 225 M HN 0.234 nan 8.290 nan 0.000 0.462 226 P HA 0.156 nan 4.420 nan 0.000 0.285 226 P C -0.899 176.169 177.300 -0.387 0.000 1.269 226 P CA -0.702 62.365 63.100 -0.055 0.000 0.844 226 P CB 0.978 32.641 31.700 -0.062 0.000 1.094 227 C N 3.535 122.295 119.300 -0.900 0.000 2.409 227 C HA 0.093 4.557 4.460 0.007 0.000 0.398 227 C C -1.860 172.909 174.990 -0.369 0.000 1.507 227 C CA -0.696 57.721 59.018 -1.001 0.000 1.460 227 C CB -1.944 25.440 27.740 -0.594 0.000 2.472 227 C HN 0.412 nan 8.230 nan 0.000 0.614 228 P HA 0.117 nan 4.420 nan 0.000 0.270 228 P C -0.231 177.015 177.300 -0.091 0.000 1.223 228 P CA 0.027 63.053 63.100 -0.124 0.000 0.785 228 P CB 0.401 32.056 31.700 -0.075 0.000 0.923 229 Q N 0.696 120.458 119.800 -0.063 0.000 2.539 229 Q HA -0.098 4.246 4.340 0.007 0.000 0.268 229 Q C 0.236 176.218 176.000 -0.030 0.000 1.109 229 Q CA 0.492 56.268 55.803 -0.044 0.000 0.968 229 Q CB -0.213 28.505 28.738 -0.034 0.000 1.309 229 Q HN 0.471 nan 8.270 nan 0.000 0.497 230 D N -0.434 119.953 120.400 -0.022 0.000 2.764 230 D HA -0.217 4.427 4.640 0.007 0.000 0.225 230 D C -1.343 174.956 176.300 -0.002 0.000 1.190 230 D CA 0.530 54.523 54.000 -0.011 0.000 0.612 230 D CB -0.760 40.035 40.800 -0.008 0.000 1.024 230 D HN 0.428 nan 8.370 nan 0.000 0.411 231 C N 0.910 120.207 119.300 -0.005 0.000 2.346 231 C HA 0.606 5.070 4.460 0.007 0.000 0.326 231 C C -2.296 172.711 174.990 0.029 0.000 1.224 231 C CA -1.937 57.090 59.018 0.014 0.000 1.408 231 C CB 0.613 28.351 27.740 -0.005 0.000 2.089 231 C HN 0.171 nan 8.230 nan 0.000 0.456 232 P HA 0.036 nan 4.420 nan 0.000 0.267 232 P C 0.596 177.956 177.300 0.101 0.000 1.195 232 P CA 0.209 63.348 63.100 0.065 0.000 0.773 232 P CB 0.436 32.183 31.700 0.079 0.000 0.837 233 I N 0.909 121.534 120.570 0.093 0.000 2.500 233 I HA -0.162 4.012 4.170 0.007 0.000 0.252 233 I C 2.101 178.306 176.117 0.147 0.000 1.142 233 I CA 1.349 62.730 61.300 0.135 0.000 1.451 233 I CB -1.195 36.863 38.000 0.095 0.000 1.093 233 I HN 0.274 nan 8.210 nan 0.000 0.430 234 S N 1.638 117.419 115.700 0.136 0.000 2.380 234 S HA -0.210 4.264 4.470 0.007 0.000 0.229 234 S C 1.771 176.540 174.600 0.283 0.000 1.050 234 S CA 2.115 60.434 58.200 0.199 0.000 1.100 234 S CB -0.753 62.550 63.200 0.172 0.000 0.984 234 S HN 0.522 nan 8.310 nan 0.000 0.434 235 L N -0.143 121.259 121.223 0.299 0.000 2.591 235 L HA 0.320 4.664 4.340 0.007 0.000 0.228 235 L C 1.551 178.483 176.870 0.104 0.000 1.133 235 L CA 1.172 56.165 54.840 0.254 0.000 0.880 235 L CB -1.449 40.799 42.059 0.314 0.000 1.033 235 L HN 0.420 nan 8.230 nan 0.000 0.450 236 H N -0.236 118.841 119.070 0.011 0.000 2.497 236 H HA 0.076 4.636 4.556 0.007 0.000 0.282 236 H C 1.118 176.386 175.328 -0.100 0.000 1.003 236 H CA 0.577 56.592 56.048 -0.055 0.000 1.307 236 H CB 0.653 30.410 29.762 -0.008 0.000 1.437 236 H HN 0.341 nan 8.280 nan 0.000 0.544 237 E N 0.983 121.088 120.200 -0.158 0.000 2.274 237 E HA -0.098 4.257 4.350 0.007 0.000 0.194 237 E C 2.211 178.669 176.600 -0.237 0.000 0.996 237 E CA 0.172 56.440 56.400 -0.221 0.000 0.840 237 E CB 0.034 29.688 29.700 -0.077 0.000 0.772 237 E HN 0.411 nan 8.360 nan 0.000 0.491 238 L N -0.015 121.078 121.223 -0.216 0.000 2.109 238 L HA -0.027 4.317 4.340 0.007 0.000 0.207 238 L C 2.113 178.753 176.870 -0.383 0.000 1.086 238 L CA 1.357 56.023 54.840 -0.291 0.000 0.760 238 L CB -0.264 41.611 42.059 -0.307 0.000 0.910 238 L HN 0.024 nan 8.230 nan 0.000 0.437 239 M N -0.405 118.886 119.600 -0.516 0.000 2.132 239 M HA -0.117 4.367 4.480 0.007 0.000 0.263 239 M C 2.122 177.647 176.300 -1.293 0.000 1.065 239 M CA 2.134 56.804 55.300 -1.049 0.000 1.122 239 M CB -0.477 31.520 32.600 -1.005 0.000 1.365 239 M HN 0.434 nan 8.290 nan 0.000 0.411 240 I N -2.805 117.335 120.570 -0.716 0.000 2.830 240 I HA -0.199 3.975 4.170 0.007 0.000 0.263 240 I C 2.236 178.221 176.117 -0.220 0.000 1.230 240 I CA 1.487 62.584 61.300 -0.338 0.000 1.480 240 I CB -0.755 37.092 38.000 -0.254 0.000 1.095 240 I HN 0.333 nan 8.210 nan 0.000 0.455 241 H N 0.534 119.358 119.070 -0.410 0.000 2.363 241 H HA -0.074 4.486 4.556 0.007 0.000 0.301 241 H C 2.044 177.180 175.328 -0.321 0.000 1.074 241 H CA 1.538 57.395 56.048 -0.318 0.000 1.354 241 H CB 0.287 29.840 29.762 -0.349 0.000 1.397 241 H HN 0.476 nan 8.280 nan 0.000 0.516 242 C N 0.538 119.589 119.300 -0.413 0.000 2.472 242 C HA -0.084 4.380 4.460 0.007 0.000 0.278 242 C C 1.011 175.802 174.990 -0.332 0.000 1.447 242 C CA -0.039 58.715 59.018 -0.439 0.000 1.773 242 C CB -1.152 26.267 27.740 -0.534 0.000 1.793 242 C HN 0.708 nan 8.230 nan 0.000 0.544 243 W N 0.945 122.055 121.300 -0.316 0.000 3.015 243 W HA 0.373 5.037 4.660 0.007 0.000 0.429 243 W C 0.686 177.173 176.519 -0.053 0.000 0.976 243 W CA -1.143 55.877 57.345 -0.541 0.000 2.086 243 W CB -0.820 28.171 29.460 -0.781 0.000 1.125 243 W HN 0.105 nan 8.180 nan 0.000 0.721 244 K N 1.365 121.900 120.400 0.225 0.000 2.355 244 K HA 0.042 4.366 4.320 0.007 0.000 0.270 244 K C 1.318 178.097 176.600 0.298 0.000 1.003 244 K CA 0.474 56.892 56.287 0.217 0.000 0.957 244 K CB 0.906 33.486 32.500 0.134 0.000 0.939 244 K HN -0.072 nan 8.250 nan 0.000 0.482 245 K N 0.960 121.498 120.400 0.229 0.000 2.026 245 K HA -0.133 4.192 4.320 0.007 0.000 0.208 245 K C 0.119 176.798 176.600 0.130 0.000 1.048 245 K CA 1.328 57.729 56.287 0.190 0.000 0.929 245 K CB -0.107 32.469 32.500 0.128 0.000 0.713 245 K HN 0.615 nan 8.250 nan 0.000 0.439 246 D N 0.672 121.129 120.400 0.095 0.000 2.325 246 D HA 0.051 4.696 4.640 0.007 0.000 0.251 246 D C -2.054 174.284 176.300 0.063 0.000 1.196 246 D CA -2.360 51.675 54.000 0.058 0.000 0.866 246 D CB 1.522 42.343 40.800 0.035 0.000 1.101 246 D HN -0.174 nan 8.370 nan 0.000 0.476 247 P HA -0.093 nan 4.420 nan 0.000 0.220 247 P C 0.787 178.090 177.300 0.005 0.000 1.148 247 P CA 0.750 63.876 63.100 0.042 0.000 0.803 247 P CB 0.407 32.124 31.700 0.027 0.000 0.782 248 E N -0.481 119.719 120.200 0.000 0.000 2.204 248 E HA -0.164 4.190 4.350 0.007 0.000 0.194 248 E C 1.767 178.356 176.600 -0.019 0.000 0.989 248 E CA 0.902 57.293 56.400 -0.015 0.000 0.824 248 E CB -0.640 29.054 29.700 -0.010 0.000 0.756 248 E HN 0.354 nan 8.360 nan 0.000 0.477 249 E N -0.143 120.057 120.200 0.000 0.000 2.481 249 E HA -0.009 4.345 4.350 0.007 0.000 0.195 249 E C -0.033 176.573 176.600 0.010 0.000 1.047 249 E CA -0.022 56.384 56.400 0.010 0.000 0.867 249 E CB 0.321 30.038 29.700 0.029 0.000 0.858 249 E HN 0.051 nan 8.360 nan 0.000 0.513 250 R N 1.756 122.234 120.500 -0.037 0.000 2.459 250 R HA 0.233 4.577 4.340 0.007 0.000 0.281 250 R C -2.206 173.912 176.300 -0.303 0.000 1.050 250 R CA -1.815 54.199 56.100 -0.142 0.000 1.055 250 R CB 0.514 30.760 30.300 -0.090 0.000 1.045 250 R HN 0.080 nan 8.270 nan 0.000 0.495 251 P HA -0.026 nan 4.420 nan 0.000 0.272 251 P C -0.348 176.692 177.300 -0.433 0.000 1.254 251 P CA -0.122 62.590 63.100 -0.647 0.000 0.795 251 P CB 0.441 31.480 31.700 -1.102 0.000 1.022 252 T N -3.312 111.068 114.554 -0.291 0.000 2.943 252 T HA 0.351 4.705 4.350 0.007 0.000 0.284 252 T C 0.944 175.541 174.700 -0.171 0.000 1.015 252 T CA -0.472 61.496 62.100 -0.220 0.000 1.042 252 T CB 0.270 69.099 68.868 -0.065 0.000 1.055 252 T HN 0.064 nan 8.240 nan 0.000 0.500 253 F N 0.469 120.375 119.950 -0.073 0.000 2.333 253 F HA 0.039 4.571 4.527 0.008 0.000 0.300 253 F C 2.471 178.230 175.800 -0.068 0.000 1.083 253 F CA 0.700 58.621 58.000 -0.132 0.000 1.395 253 F CB -0.594 38.319 39.000 -0.145 0.000 1.056 253 F HN 0.634 nan 8.300 nan 0.000 0.529 254 E N -0.560 119.733 120.200 0.156 0.000 2.017 254 E HA -0.266 4.088 4.350 0.007 0.000 0.193 254 E C 2.137 178.805 176.600 0.113 0.000 0.997 254 E CA 1.450 57.921 56.400 0.117 0.000 0.804 254 E CB -1.061 28.701 29.700 0.103 0.000 0.757 254 E HN 0.482 nan 8.360 nan 0.000 0.448 255 Y N 1.459 121.762 120.300 0.003 0.000 2.053 255 Y HA -0.289 4.265 4.550 0.007 0.000 0.277 255 Y C 2.287 178.206 175.900 0.032 0.000 1.159 255 Y CA 1.583 59.692 58.100 0.015 0.000 1.125 255 Y CB -0.655 37.788 38.460 -0.030 0.000 0.969 255 Y HN -0.016 nan 8.280 nan 0.000 0.492 256 L N 1.015 122.404 121.223 0.275 0.000 2.021 256 L HA -0.324 4.020 4.340 0.007 0.000 0.215 256 L C 2.774 179.659 176.870 0.026 0.000 1.074 256 L CA 2.424 57.338 54.840 0.123 0.000 0.760 256 L CB -1.410 40.627 42.059 -0.037 0.000 0.889 256 L HN 0.501 nan 8.230 nan 0.000 0.433 257 Q N -0.979 118.824 119.800 0.006 0.000 2.096 257 Q HA -0.232 4.112 4.340 0.007 0.000 0.204 257 Q C 2.273 178.257 176.000 -0.026 0.000 0.982 257 Q CA 2.396 58.189 55.803 -0.016 0.000 0.850 257 Q CB -0.005 28.732 28.738 -0.002 0.000 0.901 257 Q HN 0.701 nan 8.270 nan 0.000 0.422 258 S N -0.352 115.316 115.700 -0.054 0.000 2.357 258 S HA -0.155 4.319 4.470 0.007 0.000 0.221 258 S C 1.789 176.306 174.600 -0.138 0.000 1.031 258 S CA 0.842 58.986 58.200 -0.095 0.000 0.982 258 S CB -0.963 62.168 63.200 -0.116 0.000 0.853 258 S HN 0.510 nan 8.310 nan 0.000 0.458 259 F N 2.447 122.189 119.950 -0.347 0.000 2.063 259 F HA -0.079 4.452 4.527 0.007 0.000 0.298 259 F C 2.016 177.649 175.800 -0.278 0.000 1.109 259 F CA 1.723 59.521 58.000 -0.336 0.000 1.212 259 F CB -0.335 38.438 39.000 -0.378 0.000 0.973 259 F HN 0.145 nan 8.300 nan 0.000 0.480 260 L N -0.254 120.987 121.223 0.031 0.000 2.291 260 L HA -0.139 4.206 4.340 0.007 0.000 0.214 260 L C 2.214 178.946 176.870 -0.230 0.000 1.120 260 L CA 1.166 55.918 54.840 -0.146 0.000 0.799 260 L CB -0.587 41.493 42.059 0.035 0.000 0.925 260 L HN 0.224 nan 8.230 nan 0.000 0.446 261 E N -0.252 119.860 120.200 -0.147 0.000 2.427 261 E HA -0.088 4.266 4.350 0.007 0.000 0.196 261 E C -0.350 176.178 176.600 -0.120 0.000 1.028 261 E CA 0.296 56.634 56.400 -0.104 0.000 0.864 261 E CB 0.417 30.079 29.700 -0.064 0.000 0.813 261 E HN 0.363 nan 8.360 nan 0.000 0.514 262 D N -0.445 119.834 120.400 -0.201 0.000 2.408 262 D HA 0.326 4.970 4.640 0.007 0.000 0.243 262 D C -0.820 175.467 176.300 -0.021 0.000 1.075 262 D CA -0.137 53.785 54.000 -0.131 0.000 0.832 262 D CB 1.202 41.906 40.800 -0.159 0.000 1.162 262 D HN 0.085 nan 8.370 nan 0.000 0.515 263 Y N 0.000 120.218 120.300 -0.136 0.000 2.660 263 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 263 Y CA 0.000 58.031 58.100 -0.115 0.000 1.940 263 Y CB 0.000 38.410 38.460 -0.084 0.000 1.050 263 Y HN 0.000 nan 8.280 nan 0.000 0.758