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 1yde_1_E DATA FIRST_RESID 4 DATA SEQUENCE GTRYAGKVVV VTGGGRGIGA GIVRAFVNSG ARVVICDKDE SGGRALEQEL DATA SEQUENCE PGAVFILCDV TQEDDVKTLV SETIRRFGRL DCVVNNAGHH PPPQRPEETS DATA SEQUENCE AQGFRQLLEL NLLGTYTLTK LALPYLRKSQ GNVINISSLV GAIGQAQAVP DATA SEQUENCE YVATKGAVTA MTKALALDES PYGVRVNCIS PGNIWTPLWE ELAALMPDPR DATA SEQUENCE ASIREGMLAQ PLGRMGQPAE VGAAAVFLAS EANFCTGIEL LVTGGAELGY 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.923 174.900 0.039 0.000 0.946 4 G CA 0.000 45.117 45.100 0.029 0.000 0.502 5 T N -2.690 111.889 114.554 0.043 0.000 3.016 5 T HA 0.242 4.593 4.350 0.000 0.000 0.271 5 T C 1.788 176.533 174.700 0.076 0.000 0.968 5 T CA 0.091 62.221 62.100 0.050 0.000 0.891 5 T CB 0.249 69.137 68.868 0.035 0.000 1.149 5 T HN 0.097 nan 8.240 nan 0.000 0.524 6 R N 0.043 120.595 120.500 0.085 0.000 2.153 6 R HA -0.087 4.253 4.340 0.000 0.000 0.252 6 R C 0.559 177.000 176.300 0.235 0.000 1.158 6 R CA 1.663 57.833 56.100 0.117 0.000 0.975 6 R CB -0.244 30.103 30.300 0.079 0.000 0.871 6 R HN 0.401 nan 8.270 nan 0.000 0.450 7 Y N -0.512 119.812 120.300 0.038 0.000 2.672 7 Y HA 0.440 4.990 4.550 0.000 0.000 0.272 7 Y C -0.530 175.406 175.900 0.060 0.000 1.055 7 Y CA -1.252 56.889 58.100 0.069 0.000 1.151 7 Y CB 0.216 38.758 38.460 0.137 0.000 1.190 7 Y HN -0.002 nan 8.280 nan 0.000 0.574 8 A N -0.356 122.488 122.820 0.039 0.000 2.386 8 A HA 0.504 4.824 4.320 0.000 0.000 0.248 8 A C 1.499 179.023 177.584 -0.100 0.000 1.082 8 A CA 0.624 52.649 52.037 -0.019 0.000 0.789 8 A CB -0.347 18.656 19.000 0.005 0.000 1.025 8 A HN 1.233 nan 8.150 nan 0.000 0.490 9 G N 0.439 109.179 108.800 -0.099 0.000 2.179 9 G HA2 -0.188 3.772 3.960 0.000 0.000 0.260 9 G HA3 -0.188 3.772 3.960 0.000 0.000 0.260 9 G C 0.220 175.014 174.900 -0.178 0.000 0.977 9 G CA 0.673 45.706 45.100 -0.112 0.000 0.641 9 G HN 0.726 nan 8.290 nan 0.000 0.533 10 K N -0.141 120.100 120.400 -0.266 0.000 2.221 10 K HA 0.741 5.062 4.320 0.000 0.000 0.243 10 K C -0.346 176.103 176.600 -0.251 0.000 0.968 10 K CA -0.750 55.314 56.287 -0.372 0.000 0.846 10 K CB 2.659 34.614 32.500 -0.907 0.000 1.141 10 K HN 0.153 nan 8.250 nan 0.000 0.434 11 V N 1.884 121.673 119.914 -0.208 0.000 2.444 11 V HA 0.337 4.457 4.120 0.000 0.000 0.294 11 V C -0.506 175.496 176.094 -0.153 0.000 1.022 11 V CA -0.938 61.244 62.300 -0.198 0.000 0.850 11 V CB 1.772 33.501 31.823 -0.156 0.000 0.992 11 V HN 0.403 nan 8.190 nan 0.000 0.426 12 V N 5.406 125.208 119.914 -0.188 0.000 2.540 12 V HA 0.507 4.628 4.120 0.000 0.000 0.302 12 V C -0.254 175.719 176.094 -0.202 0.000 1.035 12 V CA -0.709 61.445 62.300 -0.243 0.000 0.873 12 V CB 2.160 33.689 31.823 -0.489 0.000 0.992 12 V HN 0.581 nan 8.190 nan 0.000 0.428 13 V N 5.402 125.217 119.914 -0.166 0.000 2.370 13 V HA 0.445 4.565 4.120 0.000 0.000 0.279 13 V C -0.212 175.818 176.094 -0.108 0.000 1.029 13 V CA -0.470 61.764 62.300 -0.110 0.000 0.870 13 V CB 1.770 33.548 31.823 -0.075 0.000 0.984 13 V HN 0.630 nan 8.190 nan 0.000 0.451 14 V N 4.503 124.377 119.914 -0.067 0.000 2.350 14 V HA 0.403 4.523 4.120 0.000 0.000 0.285 14 V C 0.485 176.588 176.094 0.016 0.000 1.014 14 V CA -0.524 61.762 62.300 -0.023 0.000 0.831 14 V CB 1.785 33.613 31.823 0.009 0.000 1.000 14 V HN 0.992 nan 8.190 nan 0.000 0.433 15 T N 0.990 115.555 114.554 0.019 0.000 2.909 15 T HA 0.540 4.891 4.350 0.000 0.000 0.289 15 T C 1.093 175.830 174.700 0.061 0.000 1.005 15 T CA 0.390 62.511 62.100 0.035 0.000 1.084 15 T CB 1.391 70.274 68.868 0.026 0.000 0.975 15 T HN 1.887 nan 8.240 nan 0.000 0.509 16 G N 1.213 110.059 108.800 0.076 0.000 2.305 16 G HA2 -0.149 3.811 3.960 0.000 0.000 0.287 16 G HA3 -0.149 3.811 3.960 0.000 0.000 0.287 16 G C 0.795 175.750 174.900 0.092 0.000 1.036 16 G CA 0.145 45.298 45.100 0.088 0.000 0.887 16 G HN 1.475 nan 8.290 nan 0.000 0.505 17 G N -0.622 108.239 108.800 0.102 0.000 3.042 17 G HA2 0.385 4.345 3.960 0.000 0.000 0.212 17 G HA3 0.385 4.345 3.960 0.000 0.000 0.212 17 G C 1.466 176.427 174.900 0.102 0.000 1.166 17 G CA 0.970 46.131 45.100 0.102 0.000 0.767 17 G HN 1.112 nan 8.290 nan 0.000 0.546 18 G N 0.564 109.425 108.800 0.101 0.000 2.443 18 G HA2 0.185 4.145 3.960 0.000 0.000 0.219 18 G HA3 0.185 4.145 3.960 0.000 0.000 0.219 18 G C 0.875 175.794 174.900 0.031 0.000 1.131 18 G CA 0.581 45.715 45.100 0.057 0.000 0.775 18 G HN 0.705 nan 8.290 nan 0.000 0.547 19 R N -3.414 117.112 120.500 0.043 0.000 2.747 19 R HA 0.551 4.891 4.340 0.000 0.000 0.272 19 R C 0.686 177.011 176.300 0.041 0.000 1.032 19 R CA -0.176 55.944 56.100 0.033 0.000 0.896 19 R CB 0.017 30.325 30.300 0.013 0.000 1.253 19 R HN 0.724 nan 8.270 nan 0.000 0.461 20 G N 1.038 109.856 108.800 0.030 0.000 2.611 20 G HA2 -0.367 3.593 3.960 0.000 0.000 0.301 20 G HA3 -0.367 3.593 3.960 0.000 0.000 0.301 20 G C 0.839 175.773 174.900 0.057 0.000 1.233 20 G CA 0.543 45.658 45.100 0.025 0.000 0.993 20 G HN 0.643 nan 8.290 nan 0.000 0.553 21 I N 1.844 122.448 120.570 0.056 0.000 2.208 21 I HA -0.121 4.050 4.170 0.000 0.000 0.245 21 I C 3.094 179.260 176.117 0.082 0.000 1.097 21 I CA 1.957 63.299 61.300 0.070 0.000 1.363 21 I CB -0.765 37.276 38.000 0.069 0.000 1.051 21 I HN 0.642 nan 8.210 nan 0.000 0.413 22 G N 0.449 109.298 108.800 0.082 0.000 2.418 22 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 22 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 22 G C 1.844 176.801 174.900 0.095 0.000 1.158 22 G CA 0.823 45.978 45.100 0.090 0.000 0.771 22 G HN 0.503 nan 8.290 nan 0.000 0.545 23 A N 0.724 123.594 122.820 0.084 0.000 1.969 23 A HA 0.212 4.532 4.320 0.000 0.000 0.218 23 A C 2.662 180.299 177.584 0.089 0.000 1.169 23 A CA 1.923 54.009 52.037 0.082 0.000 0.635 23 A CB -0.856 18.185 19.000 0.068 0.000 0.810 23 A HN 0.505 nan 8.150 nan 0.000 0.445 24 G N 0.060 108.913 108.800 0.088 0.000 2.408 24 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 24 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 24 G C 1.492 176.445 174.900 0.088 0.000 1.150 24 G CA 1.089 46.239 45.100 0.082 0.000 0.776 24 G HN 0.477 nan 8.290 nan 0.000 0.542 25 I N 0.267 120.908 120.570 0.117 0.000 2.202 25 I HA -0.139 4.031 4.170 0.000 0.000 0.242 25 I C 2.777 179.053 176.117 0.264 0.000 1.091 25 I CA 0.433 61.842 61.300 0.182 0.000 1.368 25 I CB -0.296 37.826 38.000 0.204 0.000 1.058 25 I HN 0.010 nan 8.210 nan 0.000 0.410 26 V N 0.862 120.893 119.914 0.194 0.000 2.287 26 V HA -0.319 3.801 4.120 0.000 0.000 0.248 26 V C 2.603 178.799 176.094 0.170 0.000 1.053 26 V CA 1.996 64.404 62.300 0.181 0.000 1.027 26 V CB -0.751 31.144 31.823 0.119 0.000 0.646 26 V HN 0.363 nan 8.190 nan 0.000 0.447 27 R N -0.168 120.404 120.500 0.119 0.000 2.081 27 R HA -0.128 4.213 4.340 0.000 0.000 0.235 27 R C 2.442 178.786 176.300 0.073 0.000 1.131 27 R CA 1.483 57.635 56.100 0.087 0.000 0.960 27 R CB -0.648 29.690 30.300 0.064 0.000 0.856 27 R HN 0.547 nan 8.270 nan 0.000 0.436 28 A N 0.389 123.239 122.820 0.051 0.000 1.908 28 A HA -0.174 4.146 4.320 0.000 0.000 0.218 28 A C 1.886 179.425 177.584 -0.075 0.000 1.181 28 A CA 1.331 53.341 52.037 -0.045 0.000 0.627 28 A CB -0.571 18.354 19.000 -0.125 0.000 0.818 28 A HN 0.233 nan 8.150 nan 0.000 0.445 29 F N -0.681 119.290 119.950 0.036 0.000 2.206 29 F HA -0.065 4.462 4.527 0.000 0.000 0.298 29 F C 2.414 178.247 175.800 0.055 0.000 1.090 29 F CA 1.233 59.266 58.000 0.055 0.000 1.323 29 F CB -0.317 38.720 39.000 0.062 0.000 1.028 29 F HN 0.019 nan 8.300 nan 0.000 0.492 30 V N 0.369 120.406 119.914 0.205 0.000 2.407 30 V HA -0.287 3.834 4.120 0.000 0.000 0.248 30 V C 1.989 178.133 176.094 0.084 0.000 1.055 30 V CA 1.816 64.188 62.300 0.120 0.000 1.049 30 V CB -0.598 31.277 31.823 0.088 0.000 0.662 30 V HN 0.351 nan 8.190 nan 0.000 0.455 31 N N 0.000 118.738 118.700 0.063 0.000 2.309 31 N HA -0.092 4.648 4.740 0.000 0.000 0.182 31 N C 1.875 177.407 175.510 0.037 0.000 1.018 31 N CA 1.337 54.409 53.050 0.036 0.000 0.876 31 N CB -0.204 38.292 38.487 0.015 0.000 0.972 31 N HN 0.366 nan 8.380 nan 0.000 0.434 32 S N -0.653 115.078 115.700 0.052 0.000 2.561 32 S HA 0.145 4.616 4.470 0.000 0.000 0.225 32 S C 1.477 176.144 174.600 0.112 0.000 0.977 32 S CA 0.678 58.923 58.200 0.077 0.000 0.926 32 S CB 0.071 63.320 63.200 0.082 0.000 0.769 32 S HN 0.615 nan 8.310 nan 0.000 0.533 33 G N 0.727 109.584 108.800 0.094 0.000 2.176 33 G HA2 -0.157 3.803 3.960 0.000 0.000 0.232 33 G HA3 -0.157 3.803 3.960 0.000 0.000 0.232 33 G C 0.150 175.083 174.900 0.055 0.000 0.986 33 G CA -0.110 45.029 45.100 0.065 0.000 0.643 33 G HN 0.808 nan 8.290 nan 0.000 0.522 34 A N -0.228 122.660 122.820 0.114 0.000 2.304 34 A HA 0.800 5.120 4.320 0.000 0.000 0.271 34 A C 0.623 178.196 177.584 -0.017 0.000 1.091 34 A CA 0.362 52.436 52.037 0.062 0.000 0.812 34 A CB 0.518 19.646 19.000 0.214 0.000 1.056 34 A HN 1.062 nan 8.150 nan 0.000 0.489 35 R N 1.020 121.437 120.500 -0.138 0.000 2.265 35 R HA 0.471 4.811 4.340 0.000 0.000 0.314 35 R C -1.430 174.720 176.300 -0.249 0.000 1.053 35 R CA 0.137 56.079 56.100 -0.265 0.000 0.931 35 R CB 0.122 30.099 30.300 -0.538 0.000 1.024 35 R HN 0.361 nan 8.270 nan 0.000 0.457 36 V N 5.719 125.532 119.914 -0.168 0.000 2.448 36 V HA 0.362 4.482 4.120 0.000 0.000 0.295 36 V C -0.548 175.497 176.094 -0.081 0.000 1.025 36 V CA -0.954 61.281 62.300 -0.109 0.000 0.859 36 V CB 1.974 33.789 31.823 -0.013 0.000 0.988 36 V HN 0.553 nan 8.190 nan 0.000 0.431 37 V N 6.617 126.485 119.914 -0.076 0.000 2.348 37 V HA 0.384 4.504 4.120 0.000 0.000 0.270 37 V C 0.165 176.261 176.094 0.004 0.000 1.037 37 V CA -0.235 62.059 62.300 -0.010 0.000 0.872 37 V CB 1.178 33.003 31.823 0.005 0.000 1.002 37 V HN 0.653 nan 8.190 nan 0.000 0.464 38 I N 5.287 125.894 120.570 0.061 0.000 2.379 38 I HA 0.203 4.373 4.170 0.000 0.000 0.290 38 I C 0.309 176.463 176.117 0.061 0.000 1.063 38 I CA 0.174 61.546 61.300 0.119 0.000 1.351 38 I CB 0.657 38.817 38.000 0.267 0.000 1.410 38 I HN 0.631 nan 8.210 nan 0.000 0.505 39 C N 8.103 127.423 119.300 0.033 0.000 2.271 39 C HA 0.732 5.192 4.460 0.000 0.000 0.323 39 C C -0.716 174.309 174.990 0.058 0.000 1.245 39 C CA -0.105 58.891 59.018 -0.036 0.000 1.548 39 C CB -0.712 27.000 27.740 -0.046 0.000 2.214 39 C HN 0.923 nan 8.230 nan 0.000 0.477 40 D N 3.305 123.768 120.400 0.105 0.000 2.725 40 D HA 0.185 4.825 4.640 0.000 0.000 0.292 40 D C -0.130 176.297 176.300 0.212 0.000 1.288 40 D CA -0.707 53.390 54.000 0.162 0.000 0.784 40 D CB 0.722 41.615 40.800 0.156 0.000 1.308 40 D HN 0.513 nan 8.370 nan 0.000 0.429 41 K N -1.100 119.391 120.400 0.152 0.000 2.418 41 K HA 0.070 4.391 4.320 0.000 0.000 0.195 41 K C 0.280 176.974 176.600 0.156 0.000 1.035 41 K CA 0.104 56.476 56.287 0.142 0.000 1.003 41 K CB -0.018 32.526 32.500 0.075 0.000 0.793 41 K HN 0.231 nan 8.250 nan 0.000 0.494 42 D N 2.833 123.322 120.400 0.148 0.000 2.508 42 D HA -0.032 4.609 4.640 0.000 0.000 0.224 42 D C 0.693 176.970 176.300 -0.039 0.000 1.171 42 D CA -0.043 53.992 54.000 0.058 0.000 1.006 42 D CB 0.454 41.280 40.800 0.043 0.000 1.073 42 D HN 0.328 nan 8.370 nan 0.000 0.513 43 E N 1.629 121.794 120.200 -0.059 0.000 2.072 43 E HA -0.204 4.146 4.350 0.000 0.000 0.191 43 E C 1.577 177.922 176.600 -0.425 0.000 0.985 43 E CA 0.965 57.153 56.400 -0.353 0.000 0.801 43 E CB 0.129 29.813 29.700 -0.027 0.000 0.750 43 E HN 0.372 nan 8.360 nan 0.000 0.452 44 S N -0.280 115.301 115.700 -0.198 0.000 2.370 44 S HA -0.116 4.354 4.470 0.000 0.000 0.226 44 S C 2.082 176.581 174.600 -0.169 0.000 1.033 44 S CA 1.676 59.785 58.200 -0.151 0.000 1.011 44 S CB -0.672 62.480 63.200 -0.080 0.000 0.852 44 S HN 0.411 nan 8.310 nan 0.000 0.457 45 G N 0.252 108.958 108.800 -0.157 0.000 2.394 45 G HA2 0.138 4.098 3.960 0.000 0.000 0.215 45 G HA3 0.138 4.098 3.960 0.000 0.000 0.215 45 G C 1.520 176.315 174.900 -0.174 0.000 1.165 45 G CA 0.629 45.658 45.100 -0.119 0.000 0.784 45 G HN 0.661 nan 8.290 nan 0.000 0.535 46 G N 0.533 109.133 108.800 -0.334 0.000 2.418 46 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 46 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 46 G C 1.926 176.563 174.900 -0.439 0.000 1.158 46 G CA 0.480 45.330 45.100 -0.416 0.000 0.771 46 G HN 0.276 nan 8.290 nan 0.000 0.545 47 R N 0.663 120.800 120.500 -0.606 0.000 2.096 47 R HA 0.017 4.357 4.340 0.000 0.000 0.235 47 R C 2.915 179.142 176.300 -0.121 0.000 1.127 47 R CA 1.200 57.133 56.100 -0.278 0.000 0.968 47 R CB -0.711 29.442 30.300 -0.246 0.000 0.861 47 R HN 0.370 nan 8.270 nan 0.000 0.440 48 A N 1.120 123.868 122.820 -0.120 0.000 1.898 48 A HA -0.125 4.195 4.320 0.000 0.000 0.216 48 A C 2.150 179.718 177.584 -0.026 0.000 1.181 48 A CA 0.850 52.853 52.037 -0.057 0.000 0.620 48 A CB -0.411 18.558 19.000 -0.051 0.000 0.819 48 A HN 0.118 nan 8.150 nan 0.000 0.442 49 L N 0.220 121.427 121.223 -0.026 0.000 2.017 49 L HA -0.173 4.167 4.340 0.000 0.000 0.208 49 L C 2.399 179.286 176.870 0.028 0.000 1.073 49 L CA 2.501 57.348 54.840 0.011 0.000 0.745 49 L CB -0.904 41.170 42.059 0.026 0.000 0.894 49 L HN 0.670 nan 8.230 nan 0.000 0.432 50 E N -1.248 118.972 120.200 0.033 0.000 2.070 50 E HA -0.328 4.022 4.350 0.000 0.000 0.197 50 E C 2.151 178.776 176.600 0.042 0.000 1.004 50 E CA 1.499 57.934 56.400 0.059 0.000 0.805 50 E CB -0.030 29.722 29.700 0.087 0.000 0.744 50 E HN 0.428 nan 8.360 nan 0.000 0.451 51 Q N 0.561 120.375 119.800 0.023 0.000 2.135 51 Q HA -0.187 4.154 4.340 0.000 0.000 0.204 51 Q C 1.815 177.828 176.000 0.022 0.000 0.981 51 Q CA 1.966 57.780 55.803 0.020 0.000 0.856 51 Q CB -0.066 28.675 28.738 0.006 0.000 0.902 51 Q HN 0.443 nan 8.270 nan 0.000 0.425 52 E N -0.963 119.249 120.200 0.021 0.000 2.086 52 E HA -0.036 4.314 4.350 0.000 0.000 0.190 52 E C -0.374 176.243 176.600 0.029 0.000 0.975 52 E CA 0.223 56.637 56.400 0.023 0.000 0.813 52 E CB 0.253 29.966 29.700 0.022 0.000 0.768 52 E HN 0.245 nan 8.360 nan 0.000 0.457 53 L N 2.167 123.411 121.223 0.035 0.000 2.283 53 L HA 0.273 4.613 4.340 0.000 0.000 0.281 53 L C -1.953 174.941 176.870 0.039 0.000 1.033 53 L CA -1.808 53.055 54.840 0.038 0.000 0.848 53 L CB 1.350 43.436 42.059 0.045 0.000 1.226 53 L HN -0.039 nan 8.230 nan 0.000 0.429 54 P HA -0.149 nan 4.420 nan 0.000 0.218 54 P C 1.478 178.797 177.300 0.033 0.000 1.146 54 P CA 0.919 64.041 63.100 0.036 0.000 0.813 54 P CB 0.304 32.022 31.700 0.031 0.000 0.778 55 G N -1.286 107.530 108.800 0.026 0.000 2.848 55 G HA2 0.197 4.157 3.960 0.000 0.000 0.208 55 G HA3 0.197 4.157 3.960 0.000 0.000 0.208 55 G C 0.462 175.362 174.900 -0.001 0.000 1.152 55 G CA 0.371 45.476 45.100 0.008 0.000 0.789 55 G HN 0.457 nan 8.290 nan 0.000 0.531 56 A N -0.051 122.786 122.820 0.029 0.000 2.324 56 A HA 0.748 5.068 4.320 0.000 0.000 0.330 56 A C -0.454 177.173 177.584 0.073 0.000 1.165 56 A CA -0.491 51.571 52.037 0.042 0.000 0.813 56 A CB 1.767 20.805 19.000 0.064 0.000 1.197 56 A HN 0.799 nan 8.150 nan 0.000 0.484 57 V N -0.700 119.269 119.914 0.091 0.000 2.823 57 V HA 0.806 4.926 4.120 0.000 0.000 0.312 57 V C -0.768 175.435 176.094 0.181 0.000 1.072 57 V CA -0.841 61.546 62.300 0.146 0.000 0.937 57 V CB 1.489 33.423 31.823 0.185 0.000 1.013 57 V HN 0.901 nan 8.190 nan 0.000 0.430 58 F N 4.272 124.251 119.950 0.047 0.000 2.427 58 F HA 0.788 5.315 4.527 0.000 0.000 0.346 58 F C -0.465 175.355 175.800 0.032 0.000 1.120 58 F CA -1.046 56.975 58.000 0.035 0.000 1.033 58 F CB 1.039 40.056 39.000 0.028 0.000 1.126 58 F HN 0.493 nan 8.300 nan 0.000 0.462 59 I N 7.791 127.927 120.570 -0.723 0.000 2.382 59 I HA 0.203 4.374 4.170 0.000 0.000 0.286 59 I C -0.910 174.586 176.117 -1.035 0.000 1.002 59 I CA -1.205 59.688 61.300 -0.679 0.000 1.135 59 I CB 1.659 39.482 38.000 -0.295 0.000 1.288 59 I HN 0.475 nan 8.210 nan 0.000 0.448 60 L N 7.573 128.282 121.223 -0.858 0.000 2.534 60 L HA 0.187 4.527 4.340 0.000 0.000 0.271 60 L C -0.495 176.240 176.870 -0.226 0.000 1.178 60 L CA 0.725 55.298 54.840 -0.446 0.000 0.907 60 L CB 0.423 42.436 42.059 -0.076 0.000 1.164 60 L HN 0.794 nan 8.230 nan 0.000 0.482 61 C N 5.231 124.448 119.300 -0.138 0.000 2.989 61 C HA 0.371 4.831 4.460 0.000 0.000 0.397 61 C C -1.198 173.780 174.990 -0.020 0.000 1.022 61 C CA -0.959 58.012 59.018 -0.080 0.000 1.232 61 C CB 1.019 28.695 27.740 -0.105 0.000 1.638 61 C HN 0.875 nan 8.230 nan 0.000 0.534 62 D N 3.136 123.533 120.400 -0.005 0.000 2.329 62 D HA 0.288 4.928 4.640 0.000 0.000 0.232 62 D C 1.258 177.564 176.300 0.010 0.000 1.088 62 D CA -0.191 53.816 54.000 0.013 0.000 0.835 62 D CB 1.842 42.652 40.800 0.016 0.000 1.078 62 D HN 0.651 nan 8.370 nan 0.000 0.495 63 V N 2.067 121.992 119.914 0.018 0.000 3.078 63 V HA -0.121 3.999 4.120 0.000 0.000 0.265 63 V C 1.769 177.881 176.094 0.030 0.000 1.122 63 V CA 1.929 64.241 62.300 0.020 0.000 1.141 63 V CB -1.445 30.395 31.823 0.027 0.000 0.735 63 V HN 0.666 nan 8.190 nan 0.000 0.498 64 T N -3.245 111.328 114.554 0.033 0.000 3.085 64 T HA 0.046 4.397 4.350 0.000 0.000 0.263 64 T C 0.898 175.616 174.700 0.030 0.000 1.127 64 T CA 0.322 62.445 62.100 0.037 0.000 1.103 64 T CB -0.232 68.658 68.868 0.036 0.000 0.921 64 T HN 0.497 nan 8.240 nan 0.000 0.510 65 Q N 1.434 121.247 119.800 0.020 0.000 2.400 65 Q HA 0.354 4.695 4.340 0.000 0.000 0.255 65 Q C 0.793 176.798 176.000 0.010 0.000 1.008 65 Q CA -0.213 55.598 55.803 0.014 0.000 0.841 65 Q CB 1.695 30.437 28.738 0.008 0.000 1.220 65 Q HN 0.555 nan 8.270 nan 0.000 0.474 66 E N 2.281 122.489 120.200 0.014 0.000 2.085 66 E HA -0.232 4.118 4.350 0.000 0.000 0.194 66 E C 0.069 176.668 176.600 -0.001 0.000 0.994 66 E CA 1.349 57.755 56.400 0.010 0.000 0.801 66 E CB 0.556 30.267 29.700 0.017 0.000 0.743 66 E HN 0.503 nan 8.360 nan 0.000 0.453 67 D N 0.442 120.840 120.400 -0.002 0.000 2.178 67 D HA -0.127 4.513 4.640 0.000 0.000 0.202 67 D C 1.422 177.712 176.300 -0.017 0.000 0.974 67 D CA 0.889 54.884 54.000 -0.008 0.000 0.841 67 D CB -0.311 40.485 40.800 -0.006 0.000 0.953 67 D HN 0.183 nan 8.370 nan 0.000 0.478 68 D N -0.434 119.956 120.400 -0.016 0.000 2.144 68 D HA -0.095 4.545 4.640 0.000 0.000 0.199 68 D C 2.147 178.426 176.300 -0.036 0.000 0.984 68 D CA 0.462 54.446 54.000 -0.027 0.000 0.834 68 D CB -0.032 40.755 40.800 -0.022 0.000 0.955 68 D HN 0.065 nan 8.370 nan 0.000 0.465 69 V N 0.536 120.433 119.914 -0.027 0.000 2.407 69 V HA -0.157 3.963 4.120 0.000 0.000 0.245 69 V C 2.226 178.299 176.094 -0.036 0.000 1.041 69 V CA 1.245 63.525 62.300 -0.033 0.000 1.040 69 V CB -0.295 31.514 31.823 -0.023 0.000 0.671 69 V HN 0.143 nan 8.190 nan 0.000 0.455 70 K N -0.053 120.331 120.400 -0.027 0.000 2.032 70 K HA -0.195 4.125 4.320 0.000 0.000 0.209 70 K C 2.281 178.858 176.600 -0.037 0.000 1.048 70 K CA 2.048 58.321 56.287 -0.023 0.000 0.927 70 K CB -0.490 32.002 32.500 -0.014 0.000 0.712 70 K HN 0.427 nan 8.250 nan 0.000 0.441 71 T N 1.984 116.513 114.554 -0.041 0.000 2.684 71 T HA -0.153 4.197 4.350 0.000 0.000 0.267 71 T C 1.799 176.456 174.700 -0.072 0.000 1.036 71 T CA 1.320 63.388 62.100 -0.053 0.000 1.148 71 T CB -0.238 68.600 68.868 -0.050 0.000 0.863 71 T HN 0.175 nan 8.240 nan 0.000 0.436 72 L N 1.131 122.309 121.223 -0.075 0.000 1.989 72 L HA -0.092 4.248 4.340 0.000 0.000 0.211 72 L C 2.409 179.221 176.870 -0.096 0.000 1.071 72 L CA 1.623 56.410 54.840 -0.088 0.000 0.749 72 L CB -0.595 41.413 42.059 -0.084 0.000 0.890 72 L HN 0.063 nan 8.230 nan 0.000 0.431 73 V N -0.513 119.341 119.914 -0.100 0.000 2.343 73 V HA -0.253 3.868 4.120 0.000 0.000 0.247 73 V C 2.573 178.543 176.094 -0.207 0.000 1.051 73 V CA 1.906 64.115 62.300 -0.151 0.000 1.036 73 V CB -0.667 31.085 31.823 -0.117 0.000 0.654 73 V HN 0.565 nan 8.190 nan 0.000 0.451 74 S N -0.702 114.912 115.700 -0.143 0.000 2.368 74 S HA -0.211 4.259 4.470 0.000 0.000 0.225 74 S C 1.997 176.512 174.600 -0.141 0.000 1.030 74 S CA 1.268 59.386 58.200 -0.135 0.000 0.999 74 S CB -0.318 62.837 63.200 -0.075 0.000 0.844 74 S HN 0.562 nan 8.310 nan 0.000 0.459 75 E N 1.017 121.142 120.200 -0.124 0.000 2.077 75 E HA -0.102 4.248 4.350 0.000 0.000 0.193 75 E C 2.223 178.728 176.600 -0.158 0.000 0.989 75 E CA 1.221 57.540 56.400 -0.135 0.000 0.800 75 E CB -0.459 29.172 29.700 -0.114 0.000 0.746 75 E HN 0.471 nan 8.360 nan 0.000 0.452 76 T N 1.771 116.257 114.554 -0.114 0.000 2.708 76 T HA -0.117 4.233 4.350 0.000 0.000 0.266 76 T C 1.967 176.628 174.700 -0.065 0.000 1.037 76 T CA 0.899 62.987 62.100 -0.019 0.000 1.146 76 T CB -0.021 68.836 68.868 -0.018 0.000 0.865 76 T HN 0.076 nan 8.240 nan 0.000 0.435 77 I N 1.167 121.627 120.570 -0.184 0.000 2.163 77 I HA -0.072 4.098 4.170 0.000 0.000 0.240 77 I C 2.675 178.706 176.117 -0.143 0.000 1.081 77 I CA 1.227 62.406 61.300 -0.202 0.000 1.353 77 I CB -1.071 36.695 38.000 -0.391 0.000 1.054 77 I HN 0.199 nan 8.210 nan 0.000 0.407 78 R N 1.091 121.497 120.500 -0.157 0.000 2.105 78 R HA -0.181 4.159 4.340 0.000 0.000 0.239 78 R C 2.397 178.573 176.300 -0.207 0.000 1.135 78 R CA 1.492 57.506 56.100 -0.143 0.000 0.967 78 R CB -0.172 30.051 30.300 -0.128 0.000 0.861 78 R HN 0.293 nan 8.270 nan 0.000 0.442 79 R N -1.171 119.125 120.500 -0.341 0.000 2.066 79 R HA -0.040 4.300 4.340 0.000 0.000 0.224 79 R C 1.470 177.356 176.300 -0.690 0.000 1.122 79 R CA 1.278 57.008 56.100 -0.617 0.000 0.974 79 R CB 0.059 29.802 30.300 -0.928 0.000 0.871 79 R HN 0.157 nan 8.270 nan 0.000 0.435 80 F N -1.432 118.481 119.950 -0.062 0.000 2.717 80 F HA 0.360 4.887 4.527 0.000 0.000 0.297 80 F C 1.520 177.290 175.800 -0.051 0.000 1.113 80 F CA 0.503 58.470 58.000 -0.055 0.000 1.319 80 F CB 0.635 39.598 39.000 -0.062 0.000 1.097 80 F HN 0.273 nan 8.300 nan 0.000 0.595 81 G N 1.314 110.144 108.800 0.051 0.000 2.184 81 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 81 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 81 G C 0.400 175.325 174.900 0.041 0.000 0.975 81 G CA 0.414 45.531 45.100 0.028 0.000 0.642 81 G HN 0.586 nan 8.290 nan 0.000 0.536 82 R N -2.043 118.485 120.500 0.047 0.000 2.712 82 R HA 0.772 5.113 4.340 0.000 0.000 0.272 82 R C -2.237 174.067 176.300 0.007 0.000 1.032 82 R CA -1.173 54.948 56.100 0.034 0.000 0.874 82 R CB 0.991 31.307 30.300 0.027 0.000 1.256 82 R HN 0.806 nan 8.270 nan 0.000 0.468 83 L N 1.589 122.818 121.223 0.010 0.000 2.482 83 L HA 0.443 4.783 4.340 0.000 0.000 0.269 83 L C -0.936 175.942 176.870 0.013 0.000 0.967 83 L CA -0.073 54.761 54.840 -0.010 0.000 0.851 83 L CB 2.129 44.170 42.059 -0.030 0.000 1.242 83 L HN 0.859 nan 8.230 nan 0.000 0.404 84 D N 2.454 122.845 120.400 -0.014 0.000 2.422 84 D HA 0.161 4.801 4.640 0.000 0.000 0.218 84 D C -0.181 176.166 176.300 0.078 0.000 1.047 84 D CA 0.500 54.510 54.000 0.016 0.000 0.885 84 D CB 1.008 41.767 40.800 -0.068 0.000 1.035 84 D HN 0.413 nan 8.370 nan 0.000 0.502 85 C N 0.972 120.293 119.300 0.034 0.000 2.891 85 C HA 0.515 4.975 4.460 0.000 0.000 0.342 85 C C -1.405 173.541 174.990 -0.074 0.000 1.126 85 C CA -0.448 58.576 59.018 0.009 0.000 1.322 85 C CB 1.112 28.868 27.740 0.027 0.000 1.763 85 C HN -0.091 nan 8.230 nan 0.000 0.491 86 V N 5.925 125.806 119.914 -0.055 0.000 2.407 86 V HA 0.473 4.593 4.120 0.000 0.000 0.291 86 V C -0.330 175.734 176.094 -0.050 0.000 1.018 86 V CA -0.378 61.886 62.300 -0.061 0.000 0.842 86 V CB 1.746 33.550 31.823 -0.031 0.000 0.996 86 V HN 0.716 nan 8.190 nan 0.000 0.426 87 V N 5.302 125.176 119.914 -0.066 0.000 2.333 87 V HA 0.379 4.499 4.120 0.000 0.000 0.274 87 V C 0.209 176.308 176.094 0.008 0.000 1.028 87 V CA -0.752 61.539 62.300 -0.014 0.000 0.851 87 V CB 1.260 33.085 31.823 0.004 0.000 1.000 87 V HN 0.800 nan 8.190 nan 0.000 0.456 88 N N 4.287 123.000 118.700 0.022 0.000 2.602 88 N HA 0.120 4.860 4.740 0.000 0.000 0.238 88 N C 0.615 176.153 175.510 0.046 0.000 1.084 88 N CA 0.036 53.104 53.050 0.029 0.000 0.952 88 N CB 0.895 39.398 38.487 0.027 0.000 1.244 88 N HN 0.713 nan 8.380 nan 0.000 0.512 89 N N 1.056 119.789 118.700 0.055 0.000 2.227 89 N HA 0.069 4.809 4.740 0.000 0.000 0.196 89 N C 0.086 175.645 175.510 0.081 0.000 1.142 89 N CA -0.281 52.812 53.050 0.072 0.000 0.887 89 N CB 0.432 38.966 38.487 0.079 0.000 1.022 89 N HN 0.425 nan 8.380 nan 0.000 0.500 90 A N -0.032 122.832 122.820 0.073 0.000 2.561 90 A HA 0.517 4.837 4.320 0.000 0.000 0.234 90 A C 0.657 178.301 177.584 0.100 0.000 1.055 90 A CA 0.782 52.869 52.037 0.084 0.000 0.756 90 A CB -0.506 18.535 19.000 0.069 0.000 0.986 90 A HN 0.451 nan 8.150 nan 0.000 0.505 91 G N 0.277 109.157 108.800 0.133 0.000 2.368 91 G HA2 0.471 4.431 3.960 0.000 0.000 0.301 91 G HA3 0.471 4.431 3.960 0.000 0.000 0.301 91 G C -1.512 173.547 174.900 0.266 0.000 1.640 91 G CA -0.588 44.617 45.100 0.176 0.000 0.941 91 G HN 1.459 nan 8.290 nan 0.000 0.695 92 H N 0.621 119.799 119.070 0.180 0.000 2.547 92 H HA 0.661 5.217 4.556 0.000 0.000 0.342 92 H C -1.000 174.488 175.328 0.266 0.000 1.048 92 H CA -0.754 55.401 56.048 0.178 0.000 1.204 92 H CB 1.433 31.267 29.762 0.120 0.000 1.493 92 H HN 0.554 nan 8.280 nan 0.000 0.511 93 H N 6.876 125.731 119.070 -0.358 0.000 2.640 93 H HA 0.310 4.866 4.556 0.000 0.000 0.297 93 H C -2.428 172.409 175.328 -0.818 0.000 1.073 93 H CA -2.393 53.228 56.048 -0.712 0.000 1.305 93 H CB 0.659 29.933 29.762 -0.813 0.000 1.404 93 H HN 0.594 nan 8.280 nan 0.000 0.459 94 P HA 0.165 nan 4.420 nan 0.000 0.273 94 P C -2.540 174.735 177.300 -0.041 0.000 1.250 94 P CA -1.221 61.737 63.100 -0.236 0.000 0.793 94 P CB -0.109 31.544 31.700 -0.079 0.000 1.011 95 P HA 0.224 nan 4.420 nan 0.000 0.273 95 P C -2.413 174.874 177.300 -0.022 0.000 1.250 95 P CA -1.283 61.791 63.100 -0.043 0.000 0.793 95 P CB -1.394 30.293 31.700 -0.021 0.000 1.011 96 P HA 0.083 nan 4.420 nan 0.000 0.268 96 P C -0.877 176.419 177.300 -0.008 0.000 1.204 96 P CA 0.389 63.481 63.100 -0.013 0.000 0.768 96 P CB 0.127 31.813 31.700 -0.023 0.000 0.842 97 Q N 1.789 121.586 119.800 -0.005 0.000 2.271 97 Q HA 0.488 4.828 4.340 0.000 0.000 0.268 97 Q C -0.688 175.307 176.000 -0.009 0.000 1.021 97 Q CA -1.066 54.732 55.803 -0.008 0.000 0.802 97 Q CB 1.983 30.714 28.738 -0.012 0.000 1.282 97 Q HN 0.273 nan 8.270 nan 0.000 0.431 98 R N 2.147 122.644 120.500 -0.005 0.000 2.734 98 R HA 0.066 4.406 4.340 0.000 0.000 0.266 98 R C -1.620 174.677 176.300 -0.005 0.000 1.044 98 R CA -1.164 54.935 56.100 -0.003 0.000 1.128 98 R CB 0.048 30.348 30.300 0.001 0.000 1.010 98 R HN 0.473 nan 8.270 nan 0.000 0.461 99 P HA -0.155 nan 4.420 nan 0.000 0.216 99 P C 0.237 177.544 177.300 0.011 0.000 1.150 99 P CA 1.281 64.381 63.100 -0.000 0.000 0.837 99 P CB 0.214 31.919 31.700 0.007 0.000 0.786 100 E N 0.307 120.514 120.200 0.012 0.000 2.267 100 E HA -0.195 4.155 4.350 0.000 0.000 0.197 100 E C 1.553 178.163 176.600 0.016 0.000 0.998 100 E CA 1.135 57.544 56.400 0.016 0.000 0.830 100 E CB -0.837 28.871 29.700 0.013 0.000 0.751 100 E HN 0.592 nan 8.360 nan 0.000 0.491 101 E N 0.844 121.051 120.200 0.011 0.000 2.501 101 E HA 0.029 4.379 4.350 0.000 0.000 0.200 101 E C -0.006 176.602 176.600 0.013 0.000 1.016 101 E CA -0.002 56.405 56.400 0.012 0.000 0.921 101 E CB 0.148 29.853 29.700 0.008 0.000 1.034 101 E HN 0.150 nan 8.360 nan 0.000 0.468 102 T N -0.058 114.504 114.554 0.012 0.000 2.874 102 T HA 0.451 4.801 4.350 0.000 0.000 0.281 102 T C 0.308 175.036 174.700 0.046 0.000 0.994 102 T CA -0.370 61.739 62.100 0.016 0.000 1.015 102 T CB 1.685 70.545 68.868 -0.013 0.000 1.028 102 T HN 0.165 nan 8.240 nan 0.000 0.523 103 S N -0.154 115.586 115.700 0.068 0.000 2.568 103 S HA 0.691 5.162 4.470 0.000 0.000 0.293 103 S C 1.264 175.951 174.600 0.146 0.000 1.089 103 S CA -0.548 57.704 58.200 0.087 0.000 0.945 103 S CB 1.438 64.678 63.200 0.066 0.000 1.077 103 S HN 1.118 nan 8.310 nan 0.000 0.485 104 A N 1.035 123.933 122.820 0.131 0.000 1.933 104 A HA -0.068 4.252 4.320 0.000 0.000 0.218 104 A C 2.127 179.784 177.584 0.121 0.000 1.175 104 A CA 1.801 53.922 52.037 0.139 0.000 0.628 104 A CB -1.036 17.997 19.000 0.056 0.000 0.814 104 A HN 0.780 nan 8.150 nan 0.000 0.444 105 Q N 0.016 119.869 119.800 0.088 0.000 2.050 105 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 105 Q C 2.054 178.114 176.000 0.101 0.000 0.980 105 Q CA 2.099 57.946 55.803 0.073 0.000 0.840 105 Q CB -1.186 27.583 28.738 0.052 0.000 0.898 105 Q HN 0.508 nan 8.270 nan 0.000 0.424 106 G N -0.630 108.237 108.800 0.113 0.000 2.418 106 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 106 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 106 G C 1.486 176.493 174.900 0.178 0.000 1.158 106 G CA 0.570 45.742 45.100 0.119 0.000 0.771 106 G HN 0.457 nan 8.290 nan 0.000 0.545 107 F N 0.973 120.940 119.950 0.030 0.000 2.102 107 F HA -0.058 4.470 4.527 0.000 0.000 0.298 107 F C 3.088 178.899 175.800 0.018 0.000 1.105 107 F CA 0.997 59.011 58.000 0.023 0.000 1.239 107 F CB 0.117 39.124 39.000 0.013 0.000 0.991 107 F HN 0.027 nan 8.300 nan 0.000 0.474 108 R N -0.252 120.379 120.500 0.220 0.000 2.081 108 R HA -0.231 4.110 4.340 0.000 0.000 0.235 108 R C 2.131 178.491 176.300 0.100 0.000 1.131 108 R CA 1.659 57.812 56.100 0.088 0.000 0.960 108 R CB -0.502 29.816 30.300 0.031 0.000 0.856 108 R HN 0.257 nan 8.270 nan 0.000 0.436 109 Q N 0.831 120.698 119.800 0.111 0.000 2.119 109 Q HA -0.113 4.228 4.340 0.000 0.000 0.201 109 Q C 1.821 177.892 176.000 0.117 0.000 0.972 109 Q CA 1.298 57.158 55.803 0.095 0.000 0.847 109 Q CB -0.191 28.596 28.738 0.082 0.000 0.903 109 Q HN 0.222 nan 8.270 nan 0.000 0.433 110 L N -0.536 120.780 121.223 0.154 0.000 2.056 110 L HA -0.047 4.293 4.340 0.000 0.000 0.207 110 L C 1.977 178.930 176.870 0.138 0.000 1.078 110 L CA 1.345 56.281 54.840 0.159 0.000 0.749 110 L CB -0.403 41.745 42.059 0.147 0.000 0.901 110 L HN 0.304 nan 8.230 nan 0.000 0.433 111 L N -0.864 120.455 121.223 0.160 0.000 2.042 111 L HA -0.216 4.124 4.340 0.000 0.000 0.210 111 L C 2.624 179.536 176.870 0.069 0.000 1.076 111 L CA 1.056 55.960 54.840 0.107 0.000 0.749 111 L CB -0.709 41.398 42.059 0.079 0.000 0.893 111 L HN 0.247 nan 8.230 nan 0.000 0.432 112 E N 0.126 120.367 120.200 0.069 0.000 2.038 112 E HA -0.221 4.129 4.350 0.000 0.000 0.195 112 E C 2.294 178.934 176.600 0.067 0.000 1.000 112 E CA 1.419 57.854 56.400 0.058 0.000 0.803 112 E CB -0.402 29.329 29.700 0.053 0.000 0.750 112 E HN 0.374 nan 8.360 nan 0.000 0.448 113 L N 0.962 122.233 121.223 0.079 0.000 1.988 113 L HA -0.173 4.167 4.340 0.000 0.000 0.207 113 L C 1.914 178.834 176.870 0.083 0.000 1.071 113 L CA 1.313 56.204 54.840 0.086 0.000 0.744 113 L CB -0.246 41.882 42.059 0.114 0.000 0.893 113 L HN 0.063 nan 8.230 nan 0.000 0.433 114 N N -1.302 117.445 118.700 0.078 0.000 2.376 114 N HA -0.056 4.684 4.740 0.000 0.000 0.177 114 N C 1.390 176.918 175.510 0.029 0.000 1.024 114 N CA 0.759 53.836 53.050 0.045 0.000 0.893 114 N CB 0.186 38.668 38.487 -0.008 0.000 0.980 114 N HN 0.162 nan 8.380 nan 0.000 0.439 115 L N -0.491 120.755 121.223 0.040 0.000 2.519 115 L HA 0.346 4.687 4.340 0.000 0.000 0.194 115 L C 1.528 178.446 176.870 0.080 0.000 1.072 115 L CA 0.799 55.663 54.840 0.040 0.000 0.845 115 L CB -0.486 41.585 42.059 0.019 0.000 1.138 115 L HN -0.083 nan 8.230 nan 0.000 0.487 116 L N -0.020 121.250 121.223 0.077 0.000 2.217 116 L HA 0.041 4.382 4.340 0.000 0.000 0.211 116 L C 2.384 179.353 176.870 0.164 0.000 1.107 116 L CA 1.044 55.959 54.840 0.126 0.000 0.783 116 L CB -1.045 41.055 42.059 0.068 0.000 0.919 116 L HN 0.467 nan 8.230 nan 0.000 0.442 117 G N -0.532 108.330 108.800 0.103 0.000 2.421 117 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 117 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 117 G C 1.582 176.522 174.900 0.068 0.000 1.171 117 G CA 1.288 46.434 45.100 0.078 0.000 0.775 117 G HN 0.257 nan 8.290 nan 0.000 0.543 118 T N -0.027 114.572 114.554 0.076 0.000 2.720 118 T HA -0.207 4.143 4.350 0.000 0.000 0.268 118 T C 1.963 176.704 174.700 0.069 0.000 1.037 118 T CA 1.523 63.660 62.100 0.062 0.000 1.144 118 T CB -0.353 68.552 68.868 0.062 0.000 0.864 118 T HN 0.415 nan 8.240 nan 0.000 0.444 119 Y N 2.020 122.323 120.300 0.004 0.000 2.145 119 Y HA -0.176 4.374 4.550 0.000 0.000 0.286 119 Y C 2.559 178.460 175.900 0.002 0.000 1.145 119 Y CA 1.698 59.799 58.100 0.001 0.000 1.148 119 Y CB -0.910 37.550 38.460 -0.001 0.000 0.981 119 Y HN 0.097 nan 8.280 nan 0.000 0.507 120 T N 1.610 116.098 114.554 -0.111 0.000 2.652 120 T HA -0.225 4.126 4.350 0.000 0.000 0.267 120 T C 1.790 176.387 174.700 -0.172 0.000 1.039 120 T CA 1.781 63.777 62.100 -0.174 0.000 1.153 120 T CB -0.793 68.085 68.868 0.017 0.000 0.863 120 T HN 0.360 nan 8.240 nan 0.000 0.428 121 L N 1.059 122.228 121.223 -0.090 0.000 2.046 121 L HA -0.075 4.265 4.340 0.000 0.000 0.208 121 L C 2.450 179.269 176.870 -0.084 0.000 1.077 121 L CA 1.879 56.677 54.840 -0.069 0.000 0.747 121 L CB -1.252 40.786 42.059 -0.036 0.000 0.896 121 L HN 0.200 nan 8.230 nan 0.000 0.432 122 T N -0.466 114.025 114.554 -0.104 0.000 2.746 122 T HA -0.235 4.115 4.350 0.000 0.000 0.267 122 T C 1.864 176.481 174.700 -0.138 0.000 1.039 122 T CA 1.762 63.805 62.100 -0.096 0.000 1.142 122 T CB -0.220 68.602 68.868 -0.076 0.000 0.866 122 T HN 0.366 nan 8.240 nan 0.000 0.444 123 K N 0.739 120.984 120.400 -0.258 0.000 2.032 123 K HA -0.024 4.296 4.320 0.000 0.000 0.209 123 K C 2.199 178.712 176.600 -0.145 0.000 1.048 123 K CA 1.175 57.300 56.287 -0.270 0.000 0.927 123 K CB -0.292 31.916 32.500 -0.486 0.000 0.712 123 K HN 0.274 nan 8.250 nan 0.000 0.441 124 L N 0.106 121.264 121.223 -0.107 0.000 2.156 124 L HA -0.079 4.262 4.340 0.000 0.000 0.208 124 L C 2.472 179.392 176.870 0.084 0.000 1.095 124 L CA 1.026 55.857 54.840 -0.016 0.000 0.770 124 L CB -0.288 41.761 42.059 -0.016 0.000 0.914 124 L HN 0.295 nan 8.230 nan 0.000 0.439 125 A N -0.547 122.305 122.820 0.052 0.000 2.021 125 A HA -0.032 4.289 4.320 0.000 0.000 0.216 125 A C 2.214 179.883 177.584 0.142 0.000 1.163 125 A CA 0.583 52.698 52.037 0.130 0.000 0.676 125 A CB -0.381 18.639 19.000 0.033 0.000 0.818 125 A HN 0.302 nan 8.150 nan 0.000 0.453 126 L N -0.248 120.983 121.223 0.014 0.000 2.042 126 L HA -0.131 4.209 4.340 0.000 0.000 0.210 126 L C -0.570 176.237 176.870 -0.105 0.000 1.076 126 L CA 1.481 56.292 54.840 -0.049 0.000 0.749 126 L CB -1.129 40.872 42.059 -0.098 0.000 0.893 126 L HN 0.243 nan 8.230 nan 0.000 0.432 127 P HA -0.205 nan 4.420 nan 0.000 0.216 127 P C 0.903 177.978 177.300 -0.375 0.000 1.150 127 P CA 1.649 64.534 63.100 -0.358 0.000 0.843 127 P CB -0.050 31.328 31.700 -0.536 0.000 0.787 128 Y N -1.495 118.773 120.300 -0.053 0.000 2.314 128 Y HA 0.026 4.576 4.550 0.000 0.000 0.294 128 Y C 2.314 178.198 175.900 -0.028 0.000 1.119 128 Y CA 0.442 58.521 58.100 -0.035 0.000 1.179 128 Y CB -1.139 37.303 38.460 -0.029 0.000 1.025 128 Y HN -0.185 nan 8.280 nan 0.000 0.541 129 L N -0.220 121.071 121.223 0.114 0.000 2.083 129 L HA -0.208 4.132 4.340 0.000 0.000 0.209 129 L C 2.425 179.315 176.870 0.035 0.000 1.083 129 L CA 1.296 56.174 54.840 0.062 0.000 0.752 129 L CB -0.473 41.611 42.059 0.042 0.000 0.899 129 L HN 0.152 nan 8.230 nan 0.000 0.433 130 R N 0.209 120.703 120.500 -0.011 0.000 2.091 130 R HA -0.190 4.150 4.340 0.000 0.000 0.238 130 R C 2.326 178.637 176.300 0.019 0.000 1.136 130 R CA 1.461 57.554 56.100 -0.011 0.000 0.959 130 R CB -0.192 30.044 30.300 -0.107 0.000 0.856 130 R HN 0.304 nan 8.270 nan 0.000 0.437 131 K N 0.008 120.412 120.400 0.006 0.000 2.057 131 K HA -0.078 4.243 4.320 0.000 0.000 0.206 131 K C 2.060 178.683 176.600 0.039 0.000 1.050 131 K CA 1.748 58.048 56.287 0.022 0.000 0.935 131 K CB 0.068 32.584 32.500 0.027 0.000 0.715 131 K HN 0.178 nan 8.250 nan 0.000 0.439 132 S N 0.201 115.930 115.700 0.048 0.000 2.558 132 S HA -0.005 4.465 4.470 0.000 0.000 0.217 132 S C 0.159 174.786 174.600 0.045 0.000 0.975 132 S CA -0.195 58.029 58.200 0.041 0.000 0.912 132 S CB 0.023 63.246 63.200 0.038 0.000 0.776 132 S HN 0.224 nan 8.310 nan 0.000 0.526 133 Q N 0.864 120.696 119.800 0.053 0.000 2.435 133 Q HA -0.132 4.208 4.340 0.000 0.000 0.312 133 Q C 0.614 176.656 176.000 0.070 0.000 1.333 133 Q CA 0.331 56.172 55.803 0.063 0.000 0.883 133 Q CB -2.277 26.498 28.738 0.062 0.000 1.170 133 Q HN 0.770 nan 8.270 nan 0.000 0.443 134 G N 1.188 110.029 108.800 0.068 0.000 2.516 134 G HA2 0.405 4.365 3.960 0.000 0.000 0.276 134 G HA3 0.405 4.365 3.960 0.000 0.000 0.276 134 G C 0.116 175.059 174.900 0.073 0.000 1.390 134 G CA 0.235 45.383 45.100 0.081 0.000 1.050 134 G HN 0.552 nan 8.290 nan 0.000 0.519 135 N N -3.467 115.275 118.700 0.070 0.000 2.610 135 N HA 0.505 5.245 4.740 0.000 0.000 0.264 135 N C -1.629 173.899 175.510 0.030 0.000 1.348 135 N CA -0.877 52.201 53.050 0.047 0.000 0.819 135 N CB 2.203 40.716 38.487 0.043 0.000 1.521 135 N HN 0.386 nan 8.380 nan 0.000 0.497 136 V N 0.928 120.853 119.914 0.019 0.000 2.459 136 V HA 0.511 4.631 4.120 0.000 0.000 0.295 136 V C -0.437 175.667 176.094 0.017 0.000 1.029 136 V CA -0.585 61.722 62.300 0.012 0.000 0.874 136 V CB 1.070 32.899 31.823 0.010 0.000 0.985 136 V HN 0.638 nan 8.190 nan 0.000 0.438 137 I N 4.659 125.242 120.570 0.021 0.000 2.410 137 I HA 0.447 4.617 4.170 0.000 0.000 0.286 137 I C -0.555 175.584 176.117 0.036 0.000 1.009 137 I CA -0.522 60.800 61.300 0.036 0.000 1.111 137 I CB 1.643 39.683 38.000 0.066 0.000 1.262 137 I HN 0.529 nan 8.210 nan 0.000 0.443 138 N N 6.860 125.580 118.700 0.034 0.000 2.456 138 N HA 0.428 5.169 4.740 0.000 0.000 0.288 138 N C -0.607 174.928 175.510 0.041 0.000 1.059 138 N CA -0.518 52.553 53.050 0.035 0.000 0.946 138 N CB 2.293 40.796 38.487 0.028 0.000 1.150 138 N HN 0.371 nan 8.380 nan 0.000 0.479 139 I N 1.263 121.861 120.570 0.047 0.000 2.291 139 I HA 0.167 4.337 4.170 0.000 0.000 0.290 139 I C 1.226 177.368 176.117 0.042 0.000 1.050 139 I CA 0.083 61.415 61.300 0.054 0.000 1.245 139 I CB 0.109 38.150 38.000 0.070 0.000 1.405 139 I HN 0.384 nan 8.210 nan 0.000 0.478 140 S N 4.369 120.087 115.700 0.031 0.000 2.666 140 S HA 0.590 5.061 4.470 0.000 0.000 0.230 140 S C 0.152 174.770 174.600 0.031 0.000 1.146 140 S CA -0.199 58.005 58.200 0.007 0.000 1.162 140 S CB 1.088 64.286 63.200 -0.004 0.000 1.085 140 S HN 0.672 nan 8.310 nan 0.000 0.514 141 S N -0.817 114.899 115.700 0.026 0.000 2.552 141 S HA 0.366 4.837 4.470 0.000 0.000 0.272 141 S C 0.023 174.658 174.600 0.059 0.000 1.150 141 S CA -0.562 57.685 58.200 0.077 0.000 0.849 141 S CB 1.053 64.352 63.200 0.166 0.000 1.113 141 S HN 0.581 nan 8.310 nan 0.000 0.458 142 L N 5.080 126.344 121.223 0.068 0.000 2.129 142 L HA -0.026 4.314 4.340 0.000 0.000 0.212 142 L C 2.281 179.188 176.870 0.060 0.000 1.087 142 L CA 2.916 57.788 54.840 0.053 0.000 0.757 142 L CB -0.685 41.403 42.059 0.049 0.000 0.896 142 L HN 0.813 nan 8.230 nan 0.000 0.434 143 V N -2.797 117.173 119.914 0.094 0.000 2.759 143 V HA 0.017 4.137 4.120 0.000 0.000 0.256 143 V C 2.372 178.498 176.094 0.054 0.000 1.080 143 V CA 1.366 63.725 62.300 0.098 0.000 1.101 143 V CB -1.943 29.984 31.823 0.174 0.000 0.698 143 V HN 0.414 nan 8.190 nan 0.000 0.477 144 G N 0.135 108.948 108.800 0.020 0.000 2.442 144 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 144 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 144 G C 1.641 176.543 174.900 0.003 0.000 1.141 144 G CA 1.211 46.301 45.100 -0.015 0.000 0.763 144 G HN 0.879 nan 8.290 nan 0.000 0.554 145 A N 0.689 123.519 122.820 0.015 0.000 1.903 145 A HA 0.286 4.606 4.320 0.000 0.000 0.213 145 A C 2.233 179.830 177.584 0.021 0.000 1.185 145 A CA 1.291 53.338 52.037 0.017 0.000 0.628 145 A CB -0.147 18.864 19.000 0.018 0.000 0.830 145 A HN 0.740 nan 8.150 nan 0.000 0.446 146 I N -4.848 115.740 120.570 0.029 0.000 4.154 146 I HA 0.551 4.721 4.170 0.000 0.000 0.334 146 I C 0.818 176.956 176.117 0.036 0.000 1.371 146 I CA 0.127 61.446 61.300 0.032 0.000 1.110 146 I CB 0.075 38.096 38.000 0.035 0.000 1.085 146 I HN 0.427 nan 8.210 nan 0.000 0.398 147 G N 2.468 111.291 108.800 0.039 0.000 2.795 147 G HA2 -0.131 3.829 3.960 0.000 0.000 0.664 147 G HA3 -0.131 3.829 3.960 0.000 0.000 0.664 147 G C -0.837 174.098 174.900 0.059 0.000 1.381 147 G CA 0.026 45.151 45.100 0.043 0.000 0.853 147 G HN 0.977 nan 8.290 nan 0.000 0.545 148 Q N -0.945 118.892 119.800 0.061 0.000 2.472 148 Q HA 0.724 5.064 4.340 0.000 0.000 0.281 148 Q C -0.234 175.796 176.000 0.051 0.000 0.997 148 Q CA -0.348 55.496 55.803 0.067 0.000 0.828 148 Q CB 1.341 30.140 28.738 0.102 0.000 1.443 148 Q HN 2.371 nan 8.270 nan 0.000 0.390 149 A N 1.794 124.639 122.820 0.043 0.000 2.407 149 A HA 0.233 4.553 4.320 0.000 0.000 0.248 149 A C 0.072 177.675 177.584 0.030 0.000 1.082 149 A CA 0.507 52.562 52.037 0.030 0.000 0.785 149 A CB 0.057 19.071 19.000 0.023 0.000 1.020 149 A HN 0.916 nan 8.150 nan 0.000 0.489 150 Q N -1.356 118.454 119.800 0.017 0.000 2.453 150 Q HA -0.248 4.092 4.340 0.000 0.000 0.294 150 Q C 0.247 176.256 176.000 0.015 0.000 1.295 150 Q CA 0.817 56.626 55.803 0.010 0.000 0.853 150 Q CB -1.989 26.754 28.738 0.008 0.000 1.193 150 Q HN 1.611 nan 8.270 nan 0.000 0.461 151 A N -0.954 121.871 122.820 0.008 0.000 3.019 151 A HA 0.386 4.706 4.320 0.000 0.000 0.202 151 A C 0.760 178.314 177.584 -0.049 0.000 0.924 151 A CA -0.023 52.014 52.037 -0.000 0.000 1.156 151 A CB 0.422 19.461 19.000 0.065 0.000 1.265 151 A HN 0.127 nan 8.150 nan 0.000 0.526 152 V N 0.872 120.727 119.914 -0.098 0.000 2.255 152 V HA -0.162 3.958 4.120 0.000 0.000 0.247 152 V C -0.092 175.801 176.094 -0.335 0.000 1.051 152 V CA 3.008 65.217 62.300 -0.151 0.000 1.018 152 V CB -0.950 30.798 31.823 -0.126 0.000 0.641 152 V HN 0.478 nan 8.190 nan 0.000 0.445 153 P HA -0.206 nan 4.420 nan 0.000 0.215 153 P C 1.580 178.639 177.300 -0.401 0.000 1.157 153 P CA 1.652 64.175 63.100 -0.961 0.000 0.868 153 P CB -0.158 31.078 31.700 -0.774 0.000 0.788 154 Y N 0.151 120.239 120.300 -0.354 0.000 2.145 154 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 154 Y C 2.148 177.917 175.900 -0.218 0.000 1.145 154 Y CA 1.308 59.219 58.100 -0.315 0.000 1.148 154 Y CB -0.960 37.170 38.460 -0.550 0.000 0.981 154 Y HN -0.307 nan 8.280 nan 0.000 0.507 155 V N 0.458 120.311 119.914 -0.103 0.000 2.287 155 V HA -0.375 3.745 4.120 0.000 0.000 0.248 155 V C 2.655 178.680 176.094 -0.115 0.000 1.053 155 V CA 1.935 64.179 62.300 -0.093 0.000 1.027 155 V CB -1.538 30.282 31.823 -0.005 0.000 0.646 155 V HN 0.593 nan 8.190 nan 0.000 0.447 156 A N 0.584 123.358 122.820 -0.076 0.000 1.902 156 A HA -0.253 4.067 4.320 0.000 0.000 0.217 156 A C 2.524 180.113 177.584 0.009 0.000 1.181 156 A CA 2.689 54.746 52.037 0.034 0.000 0.623 156 A CB -1.116 18.027 19.000 0.238 0.000 0.818 156 A HN 0.660 nan 8.150 nan 0.000 0.443 157 T N -2.269 112.253 114.554 -0.053 0.000 2.759 157 T HA -0.154 4.196 4.350 0.000 0.000 0.269 157 T C 1.746 176.351 174.700 -0.158 0.000 1.042 157 T CA 1.599 63.647 62.100 -0.086 0.000 1.140 157 T CB -0.210 68.581 68.868 -0.128 0.000 0.864 157 T HN 0.310 nan 8.240 nan 0.000 0.455 158 K N 1.146 121.384 120.400 -0.270 0.000 2.186 158 K HA 0.248 4.569 4.320 0.000 0.000 0.202 158 K C 2.661 179.198 176.600 -0.106 0.000 1.052 158 K CA 1.031 57.183 56.287 -0.225 0.000 0.965 158 K CB -1.161 31.144 32.500 -0.326 0.000 0.746 158 K HN 0.529 nan 8.250 nan 0.000 0.457 159 G N 1.572 110.324 108.800 -0.080 0.000 2.440 159 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 159 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 159 G C 1.694 176.580 174.900 -0.023 0.000 1.154 159 G CA 1.347 46.427 45.100 -0.034 0.000 0.767 159 G HN 0.369 nan 8.290 nan 0.000 0.552 160 A N -0.067 122.739 122.820 -0.024 0.000 1.898 160 A HA 0.122 4.442 4.320 0.000 0.000 0.216 160 A C 2.615 180.192 177.584 -0.012 0.000 1.181 160 A CA 1.772 53.801 52.037 -0.014 0.000 0.620 160 A CB -0.581 18.413 19.000 -0.010 0.000 0.819 160 A HN 0.257 nan 8.150 nan 0.000 0.442 161 V N -0.317 119.584 119.914 -0.022 0.000 2.307 161 V HA -0.218 3.902 4.120 0.000 0.000 0.245 161 V C 2.761 178.854 176.094 -0.002 0.000 1.045 161 V CA 2.482 64.776 62.300 -0.008 0.000 1.024 161 V CB -1.209 30.601 31.823 -0.022 0.000 0.651 161 V HN 0.599 nan 8.190 nan 0.000 0.449 162 T N 0.402 114.951 114.554 -0.010 0.000 2.684 162 T HA -0.185 4.165 4.350 0.000 0.000 0.267 162 T C 2.054 176.755 174.700 0.002 0.000 1.036 162 T CA 1.711 63.810 62.100 -0.002 0.000 1.148 162 T CB -0.448 68.418 68.868 -0.004 0.000 0.863 162 T HN 0.571 nan 8.240 nan 0.000 0.436 163 A N 1.276 124.096 122.820 -0.000 0.000 1.877 163 A HA -0.056 4.264 4.320 0.000 0.000 0.216 163 A C 2.330 179.919 177.584 0.008 0.000 1.186 163 A CA 1.840 53.879 52.037 0.002 0.000 0.620 163 A CB -0.764 18.235 19.000 -0.001 0.000 0.822 163 A HN 0.499 nan 8.150 nan 0.000 0.443 164 M N -0.471 119.136 119.600 0.012 0.000 2.108 164 M HA -0.167 4.314 4.480 0.000 0.000 0.261 164 M C 2.101 178.419 176.300 0.029 0.000 1.066 164 M CA 2.217 57.533 55.300 0.025 0.000 1.107 164 M CB -0.424 32.199 32.600 0.038 0.000 1.356 164 M HN 0.460 nan 8.290 nan 0.000 0.406 165 T N 0.808 115.375 114.554 0.023 0.000 2.665 165 T HA -0.219 4.131 4.350 0.000 0.000 0.268 165 T C 1.667 176.376 174.700 0.015 0.000 1.035 165 T CA 1.914 64.026 62.100 0.020 0.000 1.151 165 T CB -0.241 68.637 68.868 0.016 0.000 0.862 165 T HN 0.463 nan 8.240 nan 0.000 0.438 166 K N 0.800 121.206 120.400 0.010 0.000 2.057 166 K HA 0.085 4.405 4.320 0.000 0.000 0.206 166 K C 2.701 179.307 176.600 0.010 0.000 1.050 166 K CA 1.066 57.356 56.287 0.005 0.000 0.935 166 K CB -0.285 32.216 32.500 0.001 0.000 0.715 166 K HN 0.286 nan 8.250 nan 0.000 0.439 167 A N 1.196 124.025 122.820 0.015 0.000 1.877 167 A HA -0.171 4.149 4.320 0.000 0.000 0.216 167 A C 2.102 179.704 177.584 0.029 0.000 1.186 167 A CA 1.299 53.348 52.037 0.021 0.000 0.620 167 A CB -0.567 18.447 19.000 0.023 0.000 0.822 167 A HN 0.214 nan 8.150 nan 0.000 0.443 168 L N -0.504 120.740 121.223 0.034 0.000 2.093 168 L HA -0.016 4.324 4.340 0.000 0.000 0.208 168 L C 2.788 179.679 176.870 0.035 0.000 1.085 168 L CA 1.761 56.624 54.840 0.039 0.000 0.755 168 L CB -0.590 41.493 42.059 0.039 0.000 0.904 168 L HN 0.372 nan 8.230 nan 0.000 0.435 169 A N -0.463 122.371 122.820 0.024 0.000 1.892 169 A HA -0.239 4.081 4.320 0.000 0.000 0.218 169 A C 2.246 179.843 177.584 0.022 0.000 1.188 169 A CA 2.224 54.272 52.037 0.018 0.000 0.631 169 A CB -0.951 18.049 19.000 0.001 0.000 0.822 169 A HN 0.466 nan 8.150 nan 0.000 0.447 170 L N -0.647 120.588 121.223 0.019 0.000 2.017 170 L HA -0.211 4.129 4.340 0.000 0.000 0.208 170 L C 2.235 179.130 176.870 0.042 0.000 1.073 170 L CA 1.640 56.492 54.840 0.021 0.000 0.745 170 L CB -0.655 41.412 42.059 0.015 0.000 0.894 170 L HN 0.303 nan 8.230 nan 0.000 0.432 171 D N -0.354 120.081 120.400 0.057 0.000 2.117 171 D HA -0.151 4.489 4.640 0.000 0.000 0.197 171 D C 2.095 178.491 176.300 0.161 0.000 0.987 171 D CA 1.046 55.100 54.000 0.092 0.000 0.829 171 D CB -0.054 40.791 40.800 0.075 0.000 0.961 171 D HN 0.273 nan 8.370 nan 0.000 0.460 172 E N 0.274 120.555 120.200 0.135 0.000 2.478 172 E HA -0.012 4.338 4.350 0.000 0.000 0.194 172 E C 2.014 178.732 176.600 0.196 0.000 1.045 172 E CA 0.097 56.617 56.400 0.201 0.000 0.868 172 E CB 0.000 29.760 29.700 0.099 0.000 0.885 172 E HN 0.272 nan 8.360 nan 0.000 0.505 173 S N 1.358 117.119 115.700 0.102 0.000 2.383 173 S HA -0.091 4.380 4.470 0.000 0.000 0.229 173 S C -0.758 173.846 174.600 0.007 0.000 1.030 173 S CA 0.764 58.993 58.200 0.047 0.000 1.002 173 S CB -1.438 61.770 63.200 0.014 0.000 0.829 173 S HN 0.134 nan 8.310 nan 0.000 0.467 174 P HA 0.047 nan 4.420 nan 0.000 0.226 174 P C 0.310 177.402 177.300 -0.347 0.000 1.153 174 P CA 0.784 63.738 63.100 -0.244 0.000 0.777 174 P CB -0.300 31.172 31.700 -0.379 0.000 0.794 175 Y N -1.164 119.139 120.300 0.005 0.000 2.466 175 Y HA 0.357 4.907 4.550 0.000 0.000 0.272 175 Y C 1.872 177.778 175.900 0.010 0.000 1.169 175 Y CA 0.336 58.438 58.100 0.004 0.000 1.285 175 Y CB -0.552 37.906 38.460 -0.003 0.000 1.078 175 Y HN -0.021 nan 8.280 nan 0.000 0.523 176 G N 0.534 109.399 108.800 0.108 0.000 2.153 176 G HA2 -0.281 3.680 3.960 0.000 0.000 0.252 176 G HA3 -0.281 3.680 3.960 0.000 0.000 0.252 176 G C -0.212 174.743 174.900 0.091 0.000 0.994 176 G CA 0.296 45.446 45.100 0.083 0.000 0.698 176 G HN 0.148 nan 8.290 nan 0.000 0.521 177 V N 0.888 120.868 119.914 0.111 0.000 2.385 177 V HA 0.463 4.583 4.120 0.000 0.000 0.269 177 V C 0.969 177.098 176.094 0.059 0.000 1.043 177 V CA -0.512 61.836 62.300 0.080 0.000 0.906 177 V CB 1.094 32.961 31.823 0.073 0.000 0.995 177 V HN 0.413 nan 8.190 nan 0.000 0.467 178 R N 3.340 123.866 120.500 0.042 0.000 2.410 178 R HA 0.708 5.049 4.340 0.000 0.000 0.288 178 R C -1.066 175.243 176.300 0.015 0.000 1.051 178 R CA -0.430 55.682 56.100 0.021 0.000 1.021 178 R CB 1.651 31.955 30.300 0.007 0.000 1.032 178 R HN 0.516 nan 8.270 nan 0.000 0.481 179 V N 3.619 123.538 119.914 0.008 0.000 2.488 179 V HA 0.358 4.478 4.120 0.000 0.000 0.293 179 V C -0.711 175.386 176.094 0.004 0.000 1.027 179 V CA -0.877 61.429 62.300 0.010 0.000 0.862 179 V CB 1.454 33.286 31.823 0.016 0.000 1.008 179 V HN 0.801 nan 8.190 nan 0.000 0.428 180 N N 2.426 121.130 118.700 0.006 0.000 2.405 180 N HA 0.755 5.495 4.740 0.000 0.000 0.285 180 N C -0.942 174.580 175.510 0.020 0.000 1.262 180 N CA -0.353 52.702 53.050 0.008 0.000 0.773 180 N CB 2.689 41.177 38.487 0.002 0.000 1.490 180 N HN 0.804 nan 8.380 nan 0.000 0.486 181 C N -0.892 118.423 119.300 0.025 0.000 2.889 181 C HA 0.763 5.223 4.460 0.000 0.000 0.307 181 C C -0.365 174.649 174.990 0.040 0.000 1.251 181 C CA -0.869 58.167 59.018 0.031 0.000 1.593 181 C CB 0.042 27.796 27.740 0.024 0.000 2.104 181 C HN 0.648 nan 8.230 nan 0.000 0.476 182 I N 2.043 122.641 120.570 0.046 0.000 2.404 182 I HA 0.411 4.581 4.170 0.000 0.000 0.293 182 I C 0.082 176.225 176.117 0.043 0.000 0.992 182 I CA 0.061 61.390 61.300 0.049 0.000 1.149 182 I CB 2.060 40.095 38.000 0.059 0.000 1.315 182 I HN 0.773 nan 8.210 nan 0.000 0.446 183 S N 7.245 122.968 115.700 0.038 0.000 2.577 183 S HA 0.415 4.885 4.470 0.000 0.000 0.294 183 S C -2.463 172.161 174.600 0.039 0.000 1.161 183 S CA -1.230 56.993 58.200 0.038 0.000 1.143 183 S CB 0.813 64.032 63.200 0.031 0.000 0.991 183 S HN 0.299 nan 8.310 nan 0.000 0.475 184 P HA 0.348 nan 4.420 nan 0.000 0.276 184 P C 0.628 177.955 177.300 0.045 0.000 1.244 184 P CA -0.227 62.897 63.100 0.041 0.000 0.801 184 P CB 0.737 32.466 31.700 0.048 0.000 1.006 185 G N 1.184 109.997 108.800 0.022 0.000 3.411 185 G HA2 0.094 4.054 3.960 0.000 0.000 0.186 185 G HA3 0.094 4.054 3.960 0.000 0.000 0.186 185 G C -0.225 174.675 174.900 -0.000 0.000 1.766 185 G CA -0.245 44.865 45.100 0.018 0.000 0.971 185 G HN 0.440 nan 8.290 nan 0.000 0.590 186 N N 1.569 120.247 118.700 -0.036 0.000 2.415 186 N HA 0.263 5.003 4.740 0.000 0.000 0.246 186 N C -0.717 174.716 175.510 -0.127 0.000 1.078 186 N CA 0.070 53.064 53.050 -0.094 0.000 0.942 186 N CB 1.188 39.607 38.487 -0.113 0.000 1.140 186 N HN 0.081 nan 8.380 nan 0.000 0.501 187 I N 1.904 122.402 120.570 -0.121 0.000 2.378 187 I HA 0.202 4.372 4.170 0.000 0.000 0.291 187 I C 0.366 176.401 176.117 -0.138 0.000 0.992 187 I CA -0.968 60.285 61.300 -0.079 0.000 1.154 187 I CB 0.859 38.850 38.000 -0.014 0.000 1.315 187 I HN 0.407 nan 8.210 nan 0.000 0.448 188 W N 7.606 128.730 121.300 -0.293 0.000 2.210 188 W HA 0.336 4.996 4.660 0.000 0.000 0.330 188 W C 0.192 176.667 176.519 -0.073 0.000 1.334 188 W CA 0.587 57.758 57.345 -0.290 0.000 1.227 188 W CB 0.717 30.045 29.460 -0.221 0.000 1.178 188 W HN 0.696 nan 8.180 nan 0.000 0.560 189 T N 2.583 116.644 114.554 -0.822 0.000 2.864 189 T HA 0.402 4.752 4.350 0.000 0.000 0.299 189 T C -2.268 171.571 174.700 -1.436 0.000 1.166 189 T CA -1.796 59.788 62.100 -0.860 0.000 1.007 189 T CB 1.872 70.551 68.868 -0.314 0.000 1.219 189 T HN 0.165 nan 8.240 nan 0.000 0.506 190 P HA -0.071 nan 4.420 nan 0.000 0.216 190 P C 1.693 178.816 177.300 -0.296 0.000 1.150 190 P CA 0.356 63.142 63.100 -0.523 0.000 0.843 190 P CB -0.016 31.580 31.700 -0.174 0.000 0.787 191 L N -1.290 119.793 121.223 -0.235 0.000 1.989 191 L HA -0.117 4.224 4.340 0.000 0.000 0.211 191 L C 2.267 179.049 176.870 -0.147 0.000 1.071 191 L CA 1.740 56.495 54.840 -0.142 0.000 0.749 191 L CB -1.660 40.344 42.059 -0.091 0.000 0.890 191 L HN -0.021 nan 8.230 nan 0.000 0.431 192 W N 0.777 121.872 121.300 -0.342 0.000 2.304 192 W HA -0.320 4.340 4.660 0.000 0.000 0.315 192 W C 2.630 179.013 176.519 -0.227 0.000 1.233 192 W CA 2.377 59.546 57.345 -0.294 0.000 1.261 192 W CB -0.220 29.019 29.460 -0.368 0.000 1.150 192 W HN 0.392 nan 8.180 nan 0.000 0.494 193 E N 0.318 120.476 120.200 -0.070 0.000 2.110 193 E HA -0.229 4.121 4.350 0.000 0.000 0.193 193 E C 1.974 178.508 176.600 -0.110 0.000 0.988 193 E CA 1.882 58.303 56.400 0.035 0.000 0.804 193 E CB -0.341 29.517 29.700 0.263 0.000 0.745 193 E HN 0.227 nan 8.360 nan 0.000 0.458 194 E N 0.074 120.196 120.200 -0.130 0.000 2.072 194 E HA -0.095 4.255 4.350 0.000 0.000 0.190 194 E C 2.270 178.768 176.600 -0.170 0.000 0.982 194 E CA 0.718 57.051 56.400 -0.112 0.000 0.803 194 E CB -0.230 29.420 29.700 -0.083 0.000 0.755 194 E HN 0.378 nan 8.360 nan 0.000 0.453 195 L N 0.565 121.642 121.223 -0.243 0.000 2.046 195 L HA -0.147 4.194 4.340 0.000 0.000 0.208 195 L C 2.589 179.256 176.870 -0.338 0.000 1.077 195 L CA 1.125 55.801 54.840 -0.272 0.000 0.747 195 L CB -0.676 41.199 42.059 -0.308 0.000 0.896 195 L HN 0.056 nan 8.230 nan 0.000 0.432 196 A N 0.325 122.828 122.820 -0.528 0.000 1.948 196 A HA -0.216 4.105 4.320 0.000 0.000 0.220 196 A C 2.450 179.870 177.584 -0.273 0.000 1.177 196 A CA 1.870 53.586 52.037 -0.535 0.000 0.636 196 A CB -0.650 17.855 19.000 -0.825 0.000 0.815 196 A HN 0.429 nan 8.150 nan 0.000 0.449 197 A N -0.757 121.944 122.820 -0.199 0.000 2.168 197 A HA 0.195 4.515 4.320 0.000 0.000 0.215 197 A C 1.784 179.312 177.584 -0.095 0.000 1.152 197 A CA 1.033 53.005 52.037 -0.109 0.000 0.716 197 A CB -0.441 18.519 19.000 -0.066 0.000 0.794 197 A HN 0.489 nan 8.150 nan 0.000 0.465 198 L N -0.405 120.748 121.223 -0.117 0.000 2.592 198 L HA 0.143 4.483 4.340 0.000 0.000 0.227 198 L C 0.411 177.227 176.870 -0.090 0.000 1.127 198 L CA -0.516 54.269 54.840 -0.092 0.000 0.884 198 L CB -0.387 41.616 42.059 -0.092 0.000 1.065 198 L HN 0.286 nan 8.230 nan 0.000 0.457 199 M N 0.333 119.868 119.600 -0.109 0.000 2.226 199 M HA 0.145 4.625 4.480 0.000 0.000 0.324 199 M C -1.035 175.228 176.300 -0.061 0.000 1.112 199 M CA -1.964 53.281 55.300 -0.092 0.000 1.176 199 M CB -0.258 32.275 32.600 -0.112 0.000 1.430 199 M HN -0.256 nan 8.290 nan 0.000 0.462 200 P HA -0.096 nan 4.420 nan 0.000 0.216 200 P C -0.152 177.131 177.300 -0.028 0.000 1.150 200 P CA 1.440 64.520 63.100 -0.034 0.000 0.837 200 P CB 0.244 31.927 31.700 -0.028 0.000 0.786 201 D N -2.504 117.879 120.400 -0.029 0.000 2.363 201 D HA 0.169 4.809 4.640 0.000 0.000 0.258 201 D C -2.105 174.179 176.300 -0.025 0.000 1.259 201 D CA -2.238 51.749 54.000 -0.020 0.000 0.921 201 D CB 0.759 41.553 40.800 -0.010 0.000 1.201 201 D HN -0.152 nan 8.370 nan 0.000 0.524 202 P HA -0.106 nan 4.420 nan 0.000 0.216 202 P C 1.494 178.788 177.300 -0.010 0.000 1.153 202 P CA 0.947 64.019 63.100 -0.047 0.000 0.858 202 P CB 0.435 32.109 31.700 -0.043 0.000 0.789 203 R N -0.564 119.942 120.500 0.009 0.000 2.080 203 R HA -0.109 4.231 4.340 0.000 0.000 0.236 203 R C 2.302 178.628 176.300 0.044 0.000 1.137 203 R CA 1.744 57.863 56.100 0.032 0.000 0.943 203 R CB -1.110 29.204 30.300 0.025 0.000 0.846 203 R HN 0.133 nan 8.270 nan 0.000 0.431 204 A N 0.362 123.200 122.820 0.029 0.000 1.908 204 A HA -0.170 4.150 4.320 0.000 0.000 0.218 204 A C 2.229 179.843 177.584 0.050 0.000 1.181 204 A CA 1.919 53.977 52.037 0.034 0.000 0.627 204 A CB -0.505 18.506 19.000 0.018 0.000 0.818 204 A HN 0.271 nan 8.150 nan 0.000 0.445 205 S N -0.378 115.342 115.700 0.034 0.000 2.382 205 S HA -0.089 4.381 4.470 0.000 0.000 0.228 205 S C 1.777 176.464 174.600 0.144 0.000 1.027 205 S CA 1.380 59.606 58.200 0.044 0.000 0.991 205 S CB -0.459 62.714 63.200 -0.045 0.000 0.823 205 S HN 0.539 nan 8.310 nan 0.000 0.469 206 I N 0.951 121.617 120.570 0.160 0.000 2.163 206 I HA -0.161 4.009 4.170 0.000 0.000 0.240 206 I C 2.798 179.075 176.117 0.266 0.000 1.081 206 I CA 1.041 62.544 61.300 0.338 0.000 1.353 206 I CB -0.259 37.897 38.000 0.261 0.000 1.054 206 I HN 0.150 nan 8.210 nan 0.000 0.407 207 R N 0.570 121.164 120.500 0.157 0.000 2.096 207 R HA -0.249 4.091 4.340 0.000 0.000 0.240 207 R C 2.196 178.566 176.300 0.117 0.000 1.139 207 R CA 1.824 57.992 56.100 0.113 0.000 0.952 207 R CB -0.591 29.756 30.300 0.078 0.000 0.854 207 R HN 0.471 nan 8.270 nan 0.000 0.436 208 E N -0.639 119.633 120.200 0.121 0.000 2.097 208 E HA -0.176 4.174 4.350 0.000 0.000 0.196 208 E C 1.879 178.563 176.600 0.139 0.000 1.000 208 E CA 1.534 58.003 56.400 0.115 0.000 0.804 208 E CB -0.231 29.530 29.700 0.102 0.000 0.740 208 E HN 0.470 nan 8.360 nan 0.000 0.454 209 G N 0.259 109.181 108.800 0.204 0.000 2.421 209 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 209 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 209 G C 1.506 176.435 174.900 0.050 0.000 1.143 209 G CA 0.586 45.795 45.100 0.181 0.000 0.784 209 G HN 0.176 nan 8.290 nan 0.000 0.541 210 M N -0.085 119.555 119.600 0.066 0.000 2.193 210 M HA 0.212 4.692 4.480 0.000 0.000 0.265 210 M C 1.959 178.282 176.300 0.038 0.000 1.071 210 M CA 0.894 56.206 55.300 0.020 0.000 1.140 210 M CB -0.105 32.516 32.600 0.035 0.000 1.369 210 M HN 0.066 nan 8.290 nan 0.000 0.423 211 L N -0.193 121.081 121.223 0.085 0.000 2.612 211 L HA 0.127 4.467 4.340 0.000 0.000 0.230 211 L C 2.230 179.230 176.870 0.217 0.000 1.140 211 L CA -0.313 54.612 54.840 0.141 0.000 0.896 211 L CB -0.683 41.455 42.059 0.132 0.000 1.065 211 L HN 0.217 nan 8.230 nan 0.000 0.447 212 A N 0.023 122.930 122.820 0.144 0.000 2.119 212 A HA -0.040 4.280 4.320 0.000 0.000 0.217 212 A C 0.979 178.652 177.584 0.148 0.000 1.153 212 A CA 0.683 52.819 52.037 0.165 0.000 0.692 212 A CB -0.063 18.991 19.000 0.090 0.000 0.799 212 A HN 0.477 nan 8.150 nan 0.000 0.458 213 Q N -1.979 117.815 119.800 -0.011 0.000 2.397 213 Q HA 0.409 4.749 4.340 0.000 0.000 0.275 213 Q C -2.946 172.734 176.000 -0.532 0.000 1.090 213 Q CA -2.226 53.413 55.803 -0.274 0.000 0.809 213 Q CB 1.124 29.763 28.738 -0.166 0.000 1.362 213 Q HN -0.009 nan 8.270 nan 0.000 0.431 214 P HA -0.143 nan 4.420 nan 0.000 0.217 214 P C 1.385 178.513 177.300 -0.286 0.000 1.151 214 P CA 1.264 63.903 63.100 -0.767 0.000 0.849 214 P CB 0.187 31.544 31.700 -0.572 0.000 0.787 215 L N -2.359 118.733 121.223 -0.220 0.000 2.353 215 L HA -0.056 4.284 4.340 0.000 0.000 0.220 215 L C 1.691 178.508 176.870 -0.088 0.000 1.133 215 L CA 1.352 56.117 54.840 -0.126 0.000 0.798 215 L CB -1.305 40.687 42.059 -0.112 0.000 0.922 215 L HN 0.204 nan 8.230 nan 0.000 0.445 216 G N 1.069 109.819 108.800 -0.083 0.000 2.148 216 G HA2 -0.294 3.666 3.960 0.000 0.000 0.254 216 G HA3 -0.294 3.666 3.960 0.000 0.000 0.254 216 G C 0.273 175.152 174.900 -0.034 0.000 0.981 216 G CA 0.582 45.665 45.100 -0.029 0.000 0.670 216 G HN 0.575 nan 8.290 nan 0.000 0.528 217 R N -1.774 118.689 120.500 -0.060 0.000 2.781 217 R HA 0.809 5.149 4.340 0.000 0.000 0.269 217 R C 0.113 176.356 176.300 -0.095 0.000 1.025 217 R CA -1.324 54.733 56.100 -0.073 0.000 0.914 217 R CB 0.722 30.972 30.300 -0.083 0.000 1.236 217 R HN 0.105 nan 8.270 nan 0.000 0.465 218 M N 0.867 120.392 119.600 -0.125 0.000 2.227 218 M HA 0.321 4.801 4.480 0.000 0.000 0.316 218 M C 0.800 177.041 176.300 -0.099 0.000 1.144 218 M CA -0.288 54.924 55.300 -0.145 0.000 1.121 218 M CB 1.145 33.602 32.600 -0.239 0.000 1.440 218 M HN 0.889 nan 8.290 nan 0.000 0.473 219 G N 0.688 109.442 108.800 -0.076 0.000 2.562 219 G HA2 0.392 4.353 3.960 0.000 0.000 0.275 219 G HA3 0.392 4.353 3.960 0.000 0.000 0.275 219 G C -0.641 174.265 174.900 0.010 0.000 1.196 219 G CA -0.506 44.571 45.100 -0.040 0.000 0.908 219 G HN 0.575 nan 8.290 nan 0.000 0.524 220 Q N -0.063 119.746 119.800 0.015 0.000 2.309 220 Q HA 0.257 4.597 4.340 0.000 0.000 0.264 220 Q C -1.816 174.226 176.000 0.070 0.000 1.008 220 Q CA -1.888 53.953 55.803 0.063 0.000 0.853 220 Q CB 2.217 30.963 28.738 0.014 0.000 1.314 220 Q HN 0.150 nan 8.270 nan 0.000 0.448 221 P HA -0.251 nan 4.420 nan 0.000 0.218 221 P C 0.866 178.202 177.300 0.060 0.000 1.154 221 P CA 2.347 65.500 63.100 0.089 0.000 0.872 221 P CB 0.277 32.048 31.700 0.117 0.000 0.790 222 A N -0.554 122.296 122.820 0.050 0.000 1.972 222 A HA -0.243 4.077 4.320 0.000 0.000 0.219 222 A C 2.096 179.681 177.584 0.002 0.000 1.169 222 A CA 1.736 53.786 52.037 0.022 0.000 0.635 222 A CB -1.075 17.932 19.000 0.012 0.000 0.810 222 A HN 0.226 nan 8.150 nan 0.000 0.446 223 E N -0.513 119.688 120.200 0.002 0.000 2.107 223 E HA -0.084 4.267 4.350 0.000 0.000 0.191 223 E C 1.899 178.496 176.600 -0.004 0.000 0.982 223 E CA 1.106 57.499 56.400 -0.012 0.000 0.809 223 E CB -0.157 29.531 29.700 -0.019 0.000 0.756 223 E HN 0.414 nan 8.360 nan 0.000 0.459 224 V N 0.645 120.568 119.914 0.015 0.000 2.427 224 V HA -0.164 3.956 4.120 0.000 0.000 0.248 224 V C 2.288 178.398 176.094 0.026 0.000 1.051 224 V CA 1.877 64.195 62.300 0.029 0.000 1.048 224 V CB -0.877 30.975 31.823 0.047 0.000 0.666 224 V HN 0.401 nan 8.190 nan 0.000 0.456 225 G N -0.189 108.621 108.800 0.018 0.000 2.418 225 G HA2 -0.195 3.766 3.960 0.000 0.000 0.217 225 G HA3 -0.195 3.766 3.960 0.000 0.000 0.217 225 G C 1.795 176.637 174.900 -0.097 0.000 1.158 225 G CA 1.036 46.130 45.100 -0.011 0.000 0.771 225 G HN 0.588 nan 8.290 nan 0.000 0.545 226 A N 1.359 124.136 122.820 -0.071 0.000 1.883 226 A HA 0.157 4.477 4.320 0.000 0.000 0.217 226 A C 2.844 180.403 177.584 -0.042 0.000 1.186 226 A CA 2.546 54.535 52.037 -0.080 0.000 0.624 226 A CB -0.946 18.021 19.000 -0.056 0.000 0.822 226 A HN 0.879 nan 8.150 nan 0.000 0.444 227 A N -0.323 122.495 122.820 -0.004 0.000 1.940 227 A HA 0.128 4.448 4.320 0.000 0.000 0.219 227 A C 2.497 180.132 177.584 0.086 0.000 1.176 227 A CA 2.223 54.299 52.037 0.065 0.000 0.631 227 A CB -0.986 18.044 19.000 0.050 0.000 0.814 227 A HN 1.097 nan 8.150 nan 0.000 0.446 228 A N -0.630 122.198 122.820 0.014 0.000 1.877 228 A HA -0.000 4.320 4.320 0.000 0.000 0.216 228 A C 2.227 179.730 177.584 -0.134 0.000 1.186 228 A CA 1.784 53.836 52.037 0.026 0.000 0.620 228 A CB -0.951 18.135 19.000 0.144 0.000 0.822 228 A HN 0.401 nan 8.150 nan 0.000 0.443 229 V N -0.884 118.759 119.914 -0.452 0.000 2.407 229 V HA -0.229 3.891 4.120 0.000 0.000 0.248 229 V C 2.292 178.208 176.094 -0.296 0.000 1.055 229 V CA 2.036 63.932 62.300 -0.673 0.000 1.049 229 V CB -1.010 30.398 31.823 -0.692 0.000 0.662 229 V HN 0.654 nan 8.190 nan 0.000 0.455 230 F N 0.687 120.503 119.950 -0.223 0.000 2.095 230 F HA -0.212 4.315 4.527 0.000 0.000 0.298 230 F C 2.006 177.746 175.800 -0.101 0.000 1.104 230 F CA 1.775 59.695 58.000 -0.132 0.000 1.232 230 F CB -0.430 38.518 39.000 -0.087 0.000 0.987 230 F HN 0.050 nan 8.300 nan 0.000 0.475 231 L N -0.074 120.938 121.223 -0.353 0.000 2.046 231 L HA -0.169 4.171 4.340 0.000 0.000 0.208 231 L C 2.811 179.499 176.870 -0.303 0.000 1.077 231 L CA 1.184 55.792 54.840 -0.387 0.000 0.747 231 L CB -1.134 40.863 42.059 -0.104 0.000 0.896 231 L HN 0.301 nan 8.230 nan 0.000 0.432 232 A N -0.391 122.283 122.820 -0.243 0.000 1.897 232 A HA -0.175 4.146 4.320 0.000 0.000 0.215 232 A C 2.459 179.816 177.584 -0.380 0.000 1.181 232 A CA 1.947 53.815 52.037 -0.282 0.000 0.620 232 A CB -0.446 18.371 19.000 -0.305 0.000 0.821 232 A HN 0.491 nan 8.150 nan 0.000 0.443 233 S N -1.969 113.473 115.700 -0.430 0.000 2.497 233 S HA 0.185 4.655 4.470 0.000 0.000 0.218 233 S C 1.141 175.685 174.600 -0.094 0.000 1.023 233 S CA 0.792 58.862 58.200 -0.217 0.000 0.913 233 S CB 0.145 63.236 63.200 -0.182 0.000 0.800 233 S HN 0.526 nan 8.310 nan 0.000 0.505 234 E N 0.156 120.219 120.200 -0.228 0.000 2.639 234 E HA 0.433 4.783 4.350 0.000 0.000 0.225 234 E C 0.227 176.652 176.600 -0.292 0.000 0.921 234 E CA 0.268 56.568 56.400 -0.167 0.000 1.184 234 E CB 1.237 30.937 29.700 0.000 0.000 1.160 234 E HN 0.494 nan 8.360 nan 0.000 0.547 235 A N 1.364 123.856 122.820 -0.547 0.000 3.293 235 A HA 0.182 4.502 4.320 0.000 0.000 0.282 235 A C 0.450 177.945 177.584 -0.148 0.000 1.394 235 A CA -0.360 51.389 52.037 -0.480 0.000 1.118 235 A CB -0.324 18.182 19.000 -0.823 0.000 1.133 235 A HN 0.060 nan 8.150 nan 0.000 0.627 236 N N -0.254 118.426 118.700 -0.033 0.000 2.512 236 N HA -0.055 4.686 4.740 0.000 0.000 0.183 236 N C 0.364 175.971 175.510 0.162 0.000 1.073 236 N CA 0.864 53.941 53.050 0.045 0.000 0.911 236 N CB -0.100 38.417 38.487 0.050 0.000 0.964 236 N HN 0.616 nan 8.380 nan 0.000 0.447 237 F N 0.792 120.729 119.950 -0.021 0.000 2.639 237 F HA 0.285 4.812 4.527 0.000 0.000 0.302 237 F C -0.189 175.612 175.800 0.001 0.000 1.097 237 F CA -1.230 56.770 58.000 -0.002 0.000 1.294 237 F CB 0.065 39.072 39.000 0.012 0.000 1.027 237 F HN -0.216 nan 8.300 nan 0.000 0.550 238 C N 0.624 119.916 119.300 -0.014 0.000 2.255 238 C HA 0.646 5.106 4.460 0.000 0.000 0.326 238 C C 0.440 175.382 174.990 -0.081 0.000 1.258 238 C CA -0.448 58.525 59.018 -0.076 0.000 1.676 238 C CB 0.059 27.780 27.740 -0.031 0.000 2.314 238 C HN 0.390 nan 8.230 nan 0.000 0.509 239 T N 0.898 115.387 114.554 -0.108 0.000 2.933 239 T HA 0.578 4.929 4.350 0.000 0.000 0.305 239 T C 0.601 175.266 174.700 -0.059 0.000 1.092 239 T CA 0.821 62.881 62.100 -0.067 0.000 1.008 239 T CB 1.197 70.031 68.868 -0.056 0.000 1.102 239 T HN 1.516 nan 8.240 nan 0.000 0.469 240 G N 3.277 112.059 108.800 -0.030 0.000 2.225 240 G HA2 -0.215 3.745 3.960 0.000 0.000 0.267 240 G HA3 -0.215 3.745 3.960 0.000 0.000 0.267 240 G C 0.291 175.181 174.900 -0.017 0.000 1.024 240 G CA 0.797 45.886 45.100 -0.019 0.000 0.784 240 G HN 1.201 nan 8.290 nan 0.000 0.507 241 I N -3.061 117.501 120.570 -0.012 0.000 2.713 241 I HA 0.768 4.938 4.170 0.000 0.000 0.300 241 I C 0.180 176.305 176.117 0.014 0.000 1.009 241 I CA -1.045 60.256 61.300 0.001 0.000 1.305 241 I CB 1.463 39.471 38.000 0.014 0.000 1.430 241 I HN 0.073 nan 8.210 nan 0.000 0.546 242 E N 4.461 124.671 120.200 0.017 0.000 2.101 242 E HA 0.291 4.641 4.350 0.000 0.000 0.260 242 E C -1.504 175.114 176.600 0.030 0.000 0.897 242 E CA -0.939 55.474 56.400 0.022 0.000 0.744 242 E CB 1.408 31.117 29.700 0.015 0.000 1.140 242 E HN 0.628 nan 8.360 nan 0.000 0.419 243 L N 6.468 127.716 121.223 0.041 0.000 2.295 243 L HA 0.307 4.647 4.340 0.000 0.000 0.288 243 L C -1.146 175.743 176.870 0.031 0.000 1.079 243 L CA -0.143 54.725 54.840 0.047 0.000 0.830 243 L CB 0.555 42.662 42.059 0.081 0.000 1.200 243 L HN 0.595 nan 8.230 nan 0.000 0.438 244 L N 6.135 127.369 121.223 0.017 0.000 2.313 244 L HA 0.319 4.660 4.340 0.000 0.000 0.282 244 L C -0.222 176.648 176.870 -0.001 0.000 1.092 244 L CA -0.409 54.436 54.840 0.009 0.000 0.831 244 L CB 1.034 43.094 42.059 0.002 0.000 1.159 244 L HN 0.329 nan 8.230 nan 0.000 0.442 245 V N 2.625 122.540 119.914 0.002 0.000 2.260 245 V HA 0.155 4.275 4.120 0.000 0.000 0.263 245 V C 0.698 176.785 176.094 -0.013 0.000 1.036 245 V CA 0.063 62.358 62.300 -0.009 0.000 0.874 245 V CB 0.675 32.499 31.823 0.001 0.000 1.116 245 V HN 0.971 nan 8.190 nan 0.000 0.454 246 T N -2.218 112.321 114.554 -0.026 0.000 3.087 246 T HA 0.293 4.643 4.350 0.000 0.000 0.283 246 T C 1.434 176.099 174.700 -0.058 0.000 0.956 246 T CA 0.744 62.826 62.100 -0.031 0.000 0.894 246 T CB 0.742 69.598 68.868 -0.019 0.000 1.160 246 T HN 1.182 nan 8.240 nan 0.000 0.532 247 G N 1.189 109.947 108.800 -0.070 0.000 2.155 247 G HA2 0.121 4.081 3.960 0.000 0.000 0.257 247 G HA3 0.121 4.081 3.960 0.000 0.000 0.257 247 G C 1.204 176.022 174.900 -0.136 0.000 0.983 247 G CA 0.547 45.587 45.100 -0.100 0.000 0.676 247 G HN 1.911 nan 8.290 nan 0.000 0.528 248 G N -1.448 107.285 108.800 -0.111 0.000 2.132 248 G HA2 0.125 4.085 3.960 0.000 0.000 0.234 248 G HA3 0.125 4.085 3.960 0.000 0.000 0.234 248 G C 1.555 176.377 174.900 -0.130 0.000 0.989 248 G CA 1.147 46.174 45.100 -0.122 0.000 0.676 248 G HN 2.042 nan 8.290 nan 0.000 0.522 249 A N 0.790 123.552 122.820 -0.096 0.000 1.940 249 A HA -0.021 4.299 4.320 0.000 0.000 0.219 249 A C 2.161 179.754 177.584 0.015 0.000 1.176 249 A CA 2.224 54.233 52.037 -0.047 0.000 0.631 249 A CB -0.271 18.720 19.000 -0.014 0.000 0.814 249 A HN 1.057 nan 8.150 nan 0.000 0.446 250 E N 0.377 120.583 120.200 0.009 0.000 2.516 250 E HA 0.009 4.359 4.350 0.000 0.000 0.199 250 E C 0.408 177.030 176.600 0.036 0.000 1.069 250 E CA 0.040 56.457 56.400 0.028 0.000 0.876 250 E CB -0.556 29.154 29.700 0.018 0.000 0.843 250 E HN 0.604 nan 8.360 nan 0.000 0.530 251 L N 0.113 121.355 121.223 0.033 0.000 2.439 251 L HA 0.315 4.655 4.340 0.000 0.000 0.259 251 L C 1.907 178.835 176.870 0.098 0.000 1.129 251 L CA -0.135 54.731 54.840 0.044 0.000 0.803 251 L CB 0.737 42.804 42.059 0.013 0.000 1.161 251 L HN 0.024 nan 8.230 nan 0.000 0.462 252 G N -0.117 108.734 108.800 0.085 0.000 2.549 252 G HA2 -0.296 3.664 3.960 0.000 0.000 0.222 252 G HA3 -0.296 3.664 3.960 0.000 0.000 0.222 252 G C 0.656 175.634 174.900 0.129 0.000 1.100 252 G CA 0.283 45.435 45.100 0.087 0.000 0.739 252 G HN 0.545 nan 8.290 nan 0.000 0.577 253 Y N 0.000 120.302 120.300 0.003 0.000 2.660 253 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 253 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 253 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 253 Y HN 0.000 nan 8.280 nan 0.000 0.758