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 3bhv_1_C DATA FIRST_RESID -1 DATA SEQUENCE GSMENFQKVE KIGEGTYGVV YKARNKLTGE VVALKKIRLD TETEGVPSTA DATA SEQUENCE IREISLLKEL NHPNIVKLLD VIHTENKLYL VFEFLHQDLK KFMDASALTG DATA SEQUENCE IPLPLIKSYL FQLLQGLAFC HSHRVLHRDL KPQNLLINTE GAIKLADFGL DATA SEQUENCE ARAFGVPVRT YXHEVVTLWY RAPEILLGCK YYSTAVDIWS LGCIFAEMVT DATA SEQUENCE RRALFPGDSE IDQLFRIFRT LGTXXXXXXX XXXXXXXXXX XXXXXXXXXF DATA SEQUENCE SKVVPPLDED GRSLLSQMLH YDPNKRISAK AALAHPFFQD VTKPVPHL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 -1 G C 0.000 174.937 174.900 0.061 0.000 0.946 -1 G CA 0.000 45.135 45.100 0.058 0.000 0.502 0 S N 0.697 116.420 115.700 0.038 0.000 3.305 0 S HA -0.189 4.278 4.470 -0.005 0.000 0.405 0 S C 1.746 176.367 174.600 0.034 0.000 1.158 0 S CA 0.573 58.784 58.200 0.019 0.000 0.897 0 S CB 0.074 63.268 63.200 -0.009 0.000 0.695 0 S HN 0.541 nan 8.310 nan 0.000 0.419 1 M N 2.694 122.285 119.600 -0.014 0.000 2.618 1 M HA 0.067 4.544 4.480 -0.005 0.000 0.240 1 M C 1.670 177.965 176.300 -0.009 0.000 1.123 1 M CA 0.660 55.945 55.300 -0.024 0.000 1.060 1 M CB -1.124 31.332 32.600 -0.240 0.000 1.535 1 M HN 0.715 nan 8.290 nan 0.000 0.507 2 E N 1.506 121.682 120.200 -0.040 0.000 2.110 2 E HA -0.121 4.227 4.350 -0.005 0.000 0.193 2 E C 1.451 177.984 176.600 -0.111 0.000 0.988 2 E CA 1.144 57.505 56.400 -0.064 0.000 0.804 2 E CB 0.086 29.751 29.700 -0.059 0.000 0.745 2 E HN 0.375 nan 8.360 nan 0.000 0.458 3 N N -0.583 117.994 118.700 -0.204 0.000 2.467 3 N HA -0.020 4.717 4.740 -0.005 0.000 0.184 3 N C -0.685 174.533 175.510 -0.486 0.000 1.106 3 N CA 0.315 53.148 53.050 -0.361 0.000 0.892 3 N CB 0.171 38.370 38.487 -0.480 0.000 0.969 3 N HN 0.060 nan 8.380 nan 0.000 0.454 4 F N 0.813 120.701 119.950 -0.104 0.000 2.420 4 F HA 0.312 4.837 4.527 -0.003 0.000 0.342 4 F C 0.665 176.397 175.800 -0.113 0.000 1.113 4 F CA -1.009 56.925 58.000 -0.111 0.000 1.059 4 F CB 1.311 40.224 39.000 -0.145 0.000 1.128 4 F HN -0.246 nan 8.300 nan 0.000 0.475 5 Q N 3.923 123.781 119.800 0.097 0.000 2.372 5 Q HA 0.287 4.624 4.340 -0.005 0.000 0.259 5 Q C -0.934 175.074 176.000 0.014 0.000 0.993 5 Q CA -0.547 55.270 55.803 0.023 0.000 0.854 5 Q CB 0.820 29.557 28.738 -0.002 0.000 1.231 5 Q HN 0.461 nan 8.270 nan 0.000 0.462 6 K N 2.735 123.114 120.400 -0.036 0.000 2.416 6 K HA 0.074 4.392 4.320 -0.005 0.000 0.283 6 K C 0.210 176.806 176.600 -0.007 0.000 1.037 6 K CA -0.152 56.103 56.287 -0.053 0.000 0.995 6 K CB 0.996 33.392 32.500 -0.174 0.000 0.938 6 K HN 0.492 nan 8.250 nan 0.000 0.475 7 V N 2.603 122.525 119.914 0.013 0.000 2.521 7 V HA -0.070 4.048 4.120 -0.005 0.000 0.239 7 V C 0.311 176.430 176.094 0.042 0.000 1.053 7 V CA 1.098 63.402 62.300 0.006 0.000 1.073 7 V CB -0.158 31.641 31.823 -0.041 0.000 0.746 7 V HN 0.942 nan 8.190 nan 0.000 0.476 8 E N -0.523 119.727 120.200 0.083 0.000 2.401 8 E HA 0.365 4.712 4.350 -0.005 0.000 0.280 8 E C -1.021 175.682 176.600 0.171 0.000 1.039 8 E CA -0.942 55.523 56.400 0.109 0.000 0.814 8 E CB 1.668 31.404 29.700 0.059 0.000 1.275 8 E HN 0.111 nan 8.360 nan 0.000 0.448 9 K N 2.195 122.672 120.400 0.127 0.000 2.339 9 K HA 0.217 4.535 4.320 -0.005 0.000 0.286 9 K C 0.601 177.189 176.600 -0.019 0.000 1.050 9 K CA -0.216 56.060 56.287 -0.017 0.000 0.956 9 K CB 0.385 32.836 32.500 -0.082 0.000 0.990 9 K HN 0.708 nan 8.250 nan 0.000 0.475 10 I N 0.439 120.989 120.570 -0.034 0.000 4.057 10 I HA 0.423 4.591 4.170 -0.005 0.000 0.334 10 I C 0.520 176.622 176.117 -0.024 0.000 1.308 10 I CA -0.463 60.844 61.300 0.012 0.000 1.125 10 I CB 0.664 38.726 38.000 0.103 0.000 1.034 10 I HN 0.663 nan 8.210 nan 0.000 0.401 11 G N 0.470 109.226 108.800 -0.073 0.000 2.349 11 G HA2 0.396 4.353 3.960 -0.005 0.000 0.294 11 G HA3 0.396 4.353 3.960 -0.005 0.000 0.294 11 G C -1.578 173.266 174.900 -0.093 0.000 1.380 11 G CA -0.366 44.696 45.100 -0.064 0.000 0.811 11 G HN 0.160 nan 8.290 nan 0.000 0.519 12 E N -1.973 118.187 120.200 -0.066 0.000 3.176 12 E HA 0.687 5.034 4.350 -0.005 0.000 0.127 12 E C 0.072 176.613 176.600 -0.099 0.000 0.963 12 E CA -0.115 56.234 56.400 -0.086 0.000 0.818 12 E CB 2.174 31.805 29.700 -0.116 0.000 2.051 12 E HN 1.913 nan 8.360 nan 0.000 0.408 13 G N -0.835 107.798 108.800 -0.279 0.000 2.361 13 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.331 13 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.331 13 G C 0.059 174.478 174.900 -0.802 0.000 1.324 13 G CA -0.080 44.591 45.100 -0.715 0.000 0.984 13 G HN 0.333 nan 8.290 nan 0.000 0.586 14 T N 0.600 114.541 114.554 -1.022 0.000 3.139 14 T HA -0.012 4.336 4.350 -0.005 0.000 0.267 14 T C 1.631 176.143 174.700 -0.313 0.000 1.164 14 T CA 2.444 64.236 62.100 -0.514 0.000 1.075 14 T CB -0.359 68.322 68.868 -0.313 0.000 0.904 14 T HN 0.463 nan 8.240 nan 0.000 0.540 15 Y N 1.430 121.710 120.300 -0.034 0.000 2.256 15 Y HA 0.486 5.033 4.550 -0.005 0.000 0.267 15 Y C 1.702 177.580 175.900 -0.038 0.000 1.069 15 Y CA -0.509 57.572 58.100 -0.030 0.000 1.070 15 Y CB -0.560 37.885 38.460 -0.025 0.000 1.020 15 Y HN 0.218 nan 8.280 nan 0.000 0.476 16 G N -0.414 108.459 108.800 0.122 0.000 2.308 16 G HA2 0.349 4.306 3.960 -0.005 0.000 0.182 16 G HA3 0.349 4.306 3.960 -0.005 0.000 0.182 16 G C -1.970 172.964 174.900 0.057 0.000 1.488 16 G CA -0.800 44.436 45.100 0.228 0.000 1.144 16 G HN 0.200 nan 8.290 nan 0.000 0.608 17 V N 1.727 121.650 119.914 0.016 0.000 2.656 17 V HA 0.751 4.868 4.120 -0.005 0.000 0.307 17 V C 0.184 176.175 176.094 -0.171 0.000 1.051 17 V CA -0.976 61.240 62.300 -0.141 0.000 0.893 17 V CB 2.123 33.797 31.823 -0.249 0.000 0.999 17 V HN 0.713 nan 8.190 nan 0.000 0.426 18 V N 4.800 124.582 119.914 -0.220 0.000 2.398 18 V HA 0.529 4.646 4.120 -0.005 0.000 0.286 18 V C -1.014 174.948 176.094 -0.220 0.000 1.026 18 V CA -0.684 61.557 62.300 -0.099 0.000 0.868 18 V CB 1.201 33.027 31.823 0.004 0.000 0.982 18 V HN 0.754 nan 8.190 nan 0.000 0.443 19 Y N 2.308 122.665 120.300 0.095 0.000 2.446 19 Y HA 0.502 5.049 4.550 -0.004 0.000 0.338 19 Y C 0.343 176.277 175.900 0.057 0.000 1.055 19 Y CA -0.883 57.258 58.100 0.068 0.000 1.101 19 Y CB 1.616 40.109 38.460 0.056 0.000 1.221 19 Y HN 0.474 nan 8.280 nan 0.000 0.460 20 K N 1.998 122.502 120.400 0.175 0.000 2.276 20 K HA 0.756 5.073 4.320 -0.005 0.000 0.283 20 K C -0.996 175.595 176.600 -0.015 0.000 1.044 20 K CA -0.147 56.130 56.287 -0.017 0.000 0.944 20 K CB 0.435 32.824 32.500 -0.185 0.000 1.012 20 K HN 0.854 nan 8.250 nan 0.000 0.472 21 A N 3.922 126.705 122.820 -0.063 0.000 2.566 21 A HA 0.601 4.918 4.320 -0.005 0.000 0.292 21 A C -1.478 176.118 177.584 0.020 0.000 1.112 21 A CA -0.913 51.119 52.037 -0.009 0.000 0.707 21 A CB 1.542 20.537 19.000 -0.008 0.000 1.302 21 A HN 0.831 nan 8.150 nan 0.000 0.409 22 R N 1.141 121.695 120.500 0.091 0.000 2.621 22 R HA 0.359 4.696 4.340 -0.005 0.000 0.292 22 R C -1.155 175.232 176.300 0.144 0.000 0.969 22 R CA -0.642 55.514 56.100 0.093 0.000 0.887 22 R CB 1.232 31.539 30.300 0.011 0.000 1.180 22 R HN 0.782 nan 8.270 nan 0.000 0.450 23 N N 3.309 122.065 118.700 0.093 0.000 2.420 23 N HA 0.011 4.748 4.740 -0.005 0.000 0.262 23 N C -0.043 175.389 175.510 -0.131 0.000 1.144 23 N CA 0.306 53.263 53.050 -0.154 0.000 0.952 23 N CB 1.142 39.538 38.487 -0.152 0.000 1.081 23 N HN 0.645 nan 8.380 nan 0.000 0.480 24 K N 3.047 123.345 120.400 -0.170 0.000 2.209 24 K HA -0.049 4.268 4.320 -0.005 0.000 0.204 24 K C 1.466 178.005 176.600 -0.101 0.000 1.048 24 K CA 1.061 57.282 56.287 -0.111 0.000 0.940 24 K CB 0.301 32.734 32.500 -0.110 0.000 0.729 24 K HN 0.520 nan 8.250 nan 0.000 0.451 25 L N -0.079 121.065 121.223 -0.132 0.000 2.253 25 L HA -0.041 4.296 4.340 -0.005 0.000 0.205 25 L C 2.378 179.202 176.870 -0.076 0.000 1.078 25 L CA 1.123 55.902 54.840 -0.102 0.000 0.805 25 L CB -0.117 41.871 42.059 -0.118 0.000 0.963 25 L HN 0.285 nan 8.230 nan 0.000 0.459 26 T N -4.933 109.573 114.554 -0.080 0.000 3.014 26 T HA 0.241 4.588 4.350 -0.005 0.000 0.250 26 T C 1.505 176.188 174.700 -0.027 0.000 1.060 26 T CA 0.563 62.635 62.100 -0.048 0.000 1.040 26 T CB 0.859 69.702 68.868 -0.042 0.000 0.971 26 T HN 0.369 nan 8.240 nan 0.000 0.497 27 G N 1.481 110.263 108.800 -0.031 0.000 2.205 27 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.261 27 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.261 27 G C -0.108 174.799 174.900 0.012 0.000 0.980 27 G CA 0.307 45.400 45.100 -0.011 0.000 0.632 27 G HN 0.851 nan 8.290 nan 0.000 0.533 28 E N 0.551 120.766 120.200 0.025 0.000 2.465 28 E HA 0.327 4.674 4.350 -0.005 0.000 0.260 28 E C 0.303 176.955 176.600 0.087 0.000 0.980 28 E CA -0.188 56.250 56.400 0.064 0.000 0.927 28 E CB 0.511 30.261 29.700 0.083 0.000 0.934 28 E HN 0.177 nan 8.360 nan 0.000 0.459 29 V N 5.934 125.897 119.914 0.082 0.000 2.465 29 V HA 0.280 4.397 4.120 -0.005 0.000 0.279 29 V C 0.244 176.414 176.094 0.126 0.000 1.045 29 V CA -0.376 61.949 62.300 0.042 0.000 0.938 29 V CB 0.987 32.783 31.823 -0.045 0.000 0.986 29 V HN 0.547 nan 8.190 nan 0.000 0.467 30 V N 2.047 122.020 119.914 0.097 0.000 3.102 30 V HA 1.021 5.138 4.120 -0.005 0.000 0.312 30 V C -0.128 176.077 176.094 0.186 0.000 1.135 30 V CA -1.070 61.332 62.300 0.170 0.000 1.022 30 V CB 2.011 33.892 31.823 0.096 0.000 1.056 30 V HN 1.002 nan 8.190 nan 0.000 0.436 31 A N 2.925 125.927 122.820 0.303 0.000 2.276 31 A HA 0.829 5.146 4.320 -0.005 0.000 0.316 31 A C -0.554 177.176 177.584 0.242 0.000 1.229 31 A CA -0.618 51.603 52.037 0.307 0.000 0.851 31 A CB 0.381 19.589 19.000 0.347 0.000 1.165 31 A HN 0.945 nan 8.150 nan 0.000 0.513 32 L N 2.633 123.974 121.223 0.197 0.000 2.265 32 L HA 0.407 4.744 4.340 -0.005 0.000 0.289 32 L C 0.354 177.418 176.870 0.323 0.000 1.033 32 L CA -0.357 54.601 54.840 0.197 0.000 0.814 32 L CB 1.409 43.547 42.059 0.131 0.000 1.203 32 L HN 0.740 nan 8.230 nan 0.000 0.423 33 K N 4.524 125.104 120.400 0.301 0.000 2.292 33 K HA 0.207 4.525 4.320 -0.005 0.000 0.270 33 K C -0.396 176.280 176.600 0.127 0.000 1.062 33 K CA -0.646 55.782 56.287 0.235 0.000 0.916 33 K CB 0.724 33.403 32.500 0.298 0.000 1.166 33 K HN 0.278 nan 8.250 nan 0.000 0.458 34 K N 5.658 126.109 120.400 0.085 0.000 2.258 34 K HA 0.248 4.565 4.320 -0.005 0.000 0.284 34 K C -0.889 175.642 176.600 -0.116 0.000 1.051 34 K CA -0.348 55.822 56.287 -0.197 0.000 0.923 34 K CB 0.538 32.979 32.500 -0.098 0.000 1.046 34 K HN 0.650 nan 8.250 nan 0.000 0.474 35 I N 4.333 124.792 120.570 -0.186 0.000 2.410 35 I HA 0.230 4.398 4.170 -0.005 0.000 0.286 35 I C 0.002 176.059 176.117 -0.099 0.000 1.009 35 I CA -0.948 60.306 61.300 -0.077 0.000 1.111 35 I CB 1.637 39.611 38.000 -0.043 0.000 1.262 35 I HN 0.417 nan 8.210 nan 0.000 0.443 36 R N 6.418 126.887 120.500 -0.052 0.000 2.389 36 R HA 0.455 4.792 4.340 -0.005 0.000 0.295 36 R C -1.177 175.111 176.300 -0.020 0.000 1.075 36 R CA 0.045 56.120 56.100 -0.042 0.000 1.005 36 R CB 0.456 30.744 30.300 -0.020 0.000 0.987 36 R HN 0.557 nan 8.270 nan 0.000 0.452 37 L N 3.712 124.925 121.223 -0.017 0.000 2.292 37 L HA 0.289 4.626 4.340 -0.005 0.000 0.284 37 L C -0.217 176.657 176.870 0.007 0.000 1.065 37 L CA -0.505 54.335 54.840 -0.000 0.000 0.806 37 L CB 1.544 43.607 42.059 0.007 0.000 1.175 37 L HN 0.581 nan 8.230 nan 0.000 0.431 38 D N 1.638 122.045 120.400 0.011 0.000 2.631 38 D HA 0.036 4.673 4.640 -0.005 0.000 0.227 38 D C 1.458 177.767 176.300 0.014 0.000 1.146 38 D CA 0.046 54.053 54.000 0.012 0.000 1.009 38 D CB 0.833 41.641 40.800 0.012 0.000 1.057 38 D HN 0.603 nan 8.370 nan 0.000 0.509 39 T N -1.885 112.679 114.554 0.015 0.000 3.098 39 T HA -0.106 4.241 4.350 -0.005 0.000 0.266 39 T C 1.067 175.776 174.700 0.015 0.000 1.145 39 T CA 0.779 62.889 62.100 0.017 0.000 1.092 39 T CB 0.165 69.044 68.868 0.020 0.000 0.908 39 T HN 0.028 nan 8.240 nan 0.000 0.526 40 E N 0.027 120.235 120.200 0.013 0.000 2.562 40 E HA 0.226 4.573 4.350 -0.005 0.000 0.214 40 E C 1.263 177.869 176.600 0.011 0.000 0.979 40 E CA 0.135 56.542 56.400 0.012 0.000 1.002 40 E CB 0.963 30.669 29.700 0.010 0.000 1.048 40 E HN 0.628 nan 8.360 nan 0.000 0.488 41 T N -0.966 113.595 114.554 0.012 0.000 3.257 41 T HA 0.175 4.522 4.350 -0.005 0.000 0.176 41 T C 0.874 175.582 174.700 0.013 0.000 0.892 41 T CA -0.279 61.827 62.100 0.011 0.000 1.147 41 T CB 0.069 68.943 68.868 0.010 0.000 1.840 41 T HN -0.189 nan 8.240 nan 0.000 0.375 42 E N 0.881 121.089 120.200 0.014 0.000 2.526 42 E HA 0.403 4.751 4.350 -0.005 0.000 0.208 42 E C 1.181 177.792 176.600 0.018 0.000 0.997 42 E CA 0.506 56.916 56.400 0.016 0.000 0.961 42 E CB 0.495 30.204 29.700 0.016 0.000 1.030 42 E HN 0.717 nan 8.360 nan 0.000 0.483 43 G N 1.028 109.839 108.800 0.018 0.000 2.547 43 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.271 43 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.271 43 G C 0.049 174.962 174.900 0.022 0.000 1.209 43 G CA -0.043 45.069 45.100 0.021 0.000 0.959 43 G HN 0.101 nan 8.290 nan 0.000 0.563 44 V N 4.242 124.171 119.914 0.025 0.000 2.470 44 V HA 0.399 4.517 4.120 -0.005 0.000 0.276 44 V C -1.122 174.986 176.094 0.024 0.000 1.040 44 V CA -0.429 61.886 62.300 0.024 0.000 1.008 44 V CB 0.881 32.723 31.823 0.031 0.000 0.990 44 V HN 0.685 nan 8.190 nan 0.000 0.477 45 P HA 0.071 nan 4.420 nan 0.000 0.266 45 P C 0.978 178.296 177.300 0.030 0.000 1.195 45 P CA 0.029 63.148 63.100 0.031 0.000 0.768 45 P CB 0.750 32.475 31.700 0.042 0.000 0.838 46 S N 1.370 117.089 115.700 0.033 0.000 2.399 46 S HA -0.188 4.279 4.470 -0.005 0.000 0.231 46 S C 1.712 176.330 174.600 0.029 0.000 1.022 46 S CA 1.831 60.050 58.200 0.031 0.000 0.983 46 S CB -1.823 61.397 63.200 0.033 0.000 0.803 46 S HN 0.642 nan 8.310 nan 0.000 0.480 47 T N 0.425 115.000 114.554 0.035 0.000 2.788 47 T HA 0.117 4.464 4.350 -0.005 0.000 0.268 47 T C 1.990 176.693 174.700 0.005 0.000 1.044 47 T CA 1.123 63.239 62.100 0.026 0.000 1.139 47 T CB -0.866 68.034 68.868 0.053 0.000 0.867 47 T HN 0.578 nan 8.240 nan 0.000 0.454 48 A N 1.304 124.129 122.820 0.008 0.000 1.929 48 A HA 0.217 4.534 4.320 -0.005 0.000 0.216 48 A C 2.366 179.951 177.584 0.002 0.000 1.176 48 A CA 0.984 53.018 52.037 -0.005 0.000 0.628 48 A CB -0.766 18.230 19.000 -0.006 0.000 0.816 48 A HN 0.547 nan 8.150 nan 0.000 0.444 49 I N -0.785 119.792 120.570 0.011 0.000 2.226 49 I HA -0.282 3.885 4.170 -0.005 0.000 0.245 49 I C 2.813 178.939 176.117 0.016 0.000 1.100 49 I CA 1.457 62.766 61.300 0.015 0.000 1.374 49 I CB -0.249 37.764 38.000 0.021 0.000 1.057 49 I HN 0.272 nan 8.210 nan 0.000 0.413 50 R N 0.214 120.726 120.500 0.019 0.000 2.062 50 R HA -0.184 4.153 4.340 -0.005 0.000 0.229 50 R C 2.271 178.593 176.300 0.038 0.000 1.128 50 R CA 1.509 57.624 56.100 0.026 0.000 0.960 50 R CB -0.313 30.003 30.300 0.027 0.000 0.855 50 R HN 0.373 nan 8.270 nan 0.000 0.432 51 E N 1.020 121.245 120.200 0.041 0.000 2.049 51 E HA -0.229 4.119 4.350 -0.005 0.000 0.198 51 E C 1.868 178.493 176.600 0.041 0.000 1.007 51 E CA 1.574 58.018 56.400 0.074 0.000 0.809 51 E CB -0.067 29.669 29.700 0.060 0.000 0.749 51 E HN 0.269 nan 8.360 nan 0.000 0.450 52 I N 0.986 121.563 120.570 0.012 0.000 2.142 52 I HA -0.278 3.889 4.170 -0.005 0.000 0.240 52 I C 2.789 178.891 176.117 -0.025 0.000 1.078 52 I CA 1.353 62.641 61.300 -0.020 0.000 1.343 52 I CB -0.548 37.432 38.000 -0.033 0.000 1.046 52 I HN 0.225 nan 8.210 nan 0.000 0.405 53 S N 1.581 117.275 115.700 -0.009 0.000 2.370 53 S HA -0.141 4.326 4.470 -0.005 0.000 0.226 53 S C 1.980 176.568 174.600 -0.021 0.000 1.033 53 S CA 1.114 59.308 58.200 -0.010 0.000 1.011 53 S CB -0.921 62.280 63.200 0.001 0.000 0.852 53 S HN 0.415 nan 8.310 nan 0.000 0.457 54 L N -0.136 121.074 121.223 -0.021 0.000 2.131 54 L HA 0.099 4.436 4.340 -0.005 0.000 0.206 54 L C 2.412 179.207 176.870 -0.124 0.000 1.087 54 L CA 0.393 55.210 54.840 -0.039 0.000 0.767 54 L CB -0.500 41.570 42.059 0.018 0.000 0.917 54 L HN 0.268 nan 8.230 nan 0.000 0.441 55 L N 0.048 121.173 121.223 -0.163 0.000 2.217 55 L HA -0.108 4.229 4.340 -0.005 0.000 0.211 55 L C 2.472 179.265 176.870 -0.130 0.000 1.107 55 L CA 1.468 56.174 54.840 -0.223 0.000 0.783 55 L CB -0.876 41.083 42.059 -0.167 0.000 0.919 55 L HN 0.140 nan 8.230 nan 0.000 0.442 56 K N -0.063 120.287 120.400 -0.083 0.000 2.152 56 K HA -0.173 4.144 4.320 -0.005 0.000 0.206 56 K C 1.809 178.384 176.600 -0.041 0.000 1.048 56 K CA 1.256 57.509 56.287 -0.056 0.000 0.933 56 K CB -0.030 32.449 32.500 -0.035 0.000 0.721 56 K HN 0.520 nan 8.250 nan 0.000 0.447 57 E N 0.069 120.245 120.200 -0.040 0.000 2.216 57 E HA 0.057 4.404 4.350 -0.005 0.000 0.192 57 E C 0.252 176.853 176.600 0.002 0.000 0.973 57 E CA 0.002 56.396 56.400 -0.011 0.000 0.851 57 E CB 0.243 29.943 29.700 -0.001 0.000 0.804 57 E HN 0.135 nan 8.360 nan 0.000 0.477 58 L N 2.748 123.952 121.223 -0.031 0.000 2.358 58 L HA 0.216 4.553 4.340 -0.005 0.000 0.274 58 L C -0.724 176.093 176.870 -0.088 0.000 1.136 58 L CA -0.258 54.602 54.840 0.032 0.000 0.970 58 L CB -0.108 41.900 42.059 -0.085 0.000 1.314 58 L HN -0.072 nan 8.230 nan 0.000 0.427 59 N N 1.751 120.396 118.700 -0.092 0.000 2.469 59 N HA 0.452 5.189 4.740 -0.005 0.000 0.253 59 N C -0.893 174.351 175.510 -0.444 0.000 0.970 59 N CA -0.538 52.396 53.050 -0.194 0.000 0.940 59 N CB 0.840 39.271 38.487 -0.094 0.000 1.128 59 N HN 0.420 nan 8.380 nan 0.000 0.503 60 H N 1.333 120.062 119.070 -0.567 0.000 3.085 60 H HA 0.265 4.818 4.556 -0.005 0.000 0.356 60 H C -2.259 172.855 175.328 -0.357 0.000 1.178 60 H CA -1.502 54.140 56.048 -0.677 0.000 1.214 60 H CB 1.737 30.786 29.762 -1.188 0.000 1.881 60 H HN 0.264 nan 8.280 nan 0.000 0.538 61 P HA -0.115 nan 4.420 nan 0.000 0.218 61 P C -0.268 176.962 177.300 -0.117 0.000 1.146 61 P CA 1.517 64.422 63.100 -0.325 0.000 0.820 61 P CB 0.164 31.623 31.700 -0.401 0.000 0.778 62 N N -1.242 117.524 118.700 0.109 0.000 2.321 62 N HA 0.253 4.991 4.740 -0.005 0.000 0.242 62 N C -0.334 175.210 175.510 0.057 0.000 1.141 62 N CA -0.097 53.011 53.050 0.096 0.000 0.864 62 N CB 0.200 38.748 38.487 0.100 0.000 1.100 62 N HN 0.123 nan 8.380 nan 0.000 0.510 63 I N 0.465 121.056 120.570 0.034 0.000 2.499 63 I HA 0.176 4.343 4.170 -0.005 0.000 0.288 63 I C -0.171 175.949 176.117 0.005 0.000 1.048 63 I CA -1.148 60.167 61.300 0.024 0.000 1.062 63 I CB 2.259 40.236 38.000 -0.040 0.000 1.238 63 I HN -0.177 nan 8.210 nan 0.000 0.426 64 V N 6.981 126.924 119.914 0.049 0.000 2.625 64 V HA -0.097 4.020 4.120 -0.005 0.000 0.305 64 V C 0.501 176.654 176.094 0.099 0.000 1.055 64 V CA 0.589 62.920 62.300 0.053 0.000 1.209 64 V CB 0.524 32.354 31.823 0.012 0.000 0.877 64 V HN 0.729 nan 8.190 nan 0.000 0.489 65 K N 5.936 126.399 120.400 0.104 0.000 2.312 65 K HA 0.316 4.633 4.320 -0.005 0.000 0.287 65 K C -0.600 176.085 176.600 0.141 0.000 1.062 65 K CA -0.728 55.606 56.287 0.079 0.000 0.934 65 K CB 0.834 33.349 32.500 0.024 0.000 1.027 65 K HN 0.652 nan 8.250 nan 0.000 0.478 66 L N 6.593 127.830 121.223 0.024 0.000 2.315 66 L HA 0.150 4.487 4.340 -0.005 0.000 0.283 66 L C 0.223 176.993 176.870 -0.166 0.000 1.089 66 L CA 0.395 55.103 54.840 -0.220 0.000 0.833 66 L CB 0.621 42.527 42.059 -0.256 0.000 1.170 66 L HN 0.842 nan 8.230 nan 0.000 0.442 67 L N 2.864 123.979 121.223 -0.180 0.000 2.253 67 L HA 0.312 4.649 4.340 -0.005 0.000 0.205 67 L C 0.179 177.002 176.870 -0.078 0.000 1.078 67 L CA 0.357 55.148 54.840 -0.081 0.000 0.805 67 L CB -0.013 42.034 42.059 -0.021 0.000 0.963 67 L HN 0.631 nan 8.230 nan 0.000 0.459 68 D N -1.952 118.370 120.400 -0.130 0.000 2.622 68 D HA 0.402 5.040 4.640 -0.005 0.000 0.255 68 D C -1.523 174.696 176.300 -0.134 0.000 1.246 68 D CA -0.211 53.741 54.000 -0.080 0.000 0.795 68 D CB 2.849 43.650 40.800 0.001 0.000 1.369 68 D HN -0.346 nan 8.370 nan 0.000 0.425 69 V N 2.252 122.120 119.914 -0.077 0.000 2.525 69 V HA 0.505 4.622 4.120 -0.005 0.000 0.299 69 V C -0.152 175.908 176.094 -0.056 0.000 1.034 69 V CA -0.596 61.634 62.300 -0.117 0.000 0.863 69 V CB 1.514 33.250 31.823 -0.145 0.000 0.999 69 V HN 0.416 nan 8.190 nan 0.000 0.423 70 I N 4.512 125.053 120.570 -0.049 0.000 2.330 70 I HA 0.445 4.612 4.170 -0.005 0.000 0.289 70 I C -0.327 175.799 176.117 0.015 0.000 1.001 70 I CA -0.418 60.914 61.300 0.053 0.000 1.193 70 I CB 1.111 39.163 38.000 0.086 0.000 1.345 70 I HN 0.621 nan 8.210 nan 0.000 0.461 71 H N 3.349 122.466 119.070 0.078 0.000 2.487 71 H HA 0.557 5.110 4.556 -0.005 0.000 0.333 71 H C 0.324 175.701 175.328 0.081 0.000 1.114 71 H CA -0.235 55.854 56.048 0.068 0.000 1.310 71 H CB 1.372 31.157 29.762 0.038 0.000 1.462 71 H HN 0.630 nan 8.280 nan 0.000 0.516 72 T N -1.590 113.077 114.554 0.189 0.000 2.742 72 T HA 0.210 4.557 4.350 -0.005 0.000 0.282 72 T C 1.081 175.850 174.700 0.115 0.000 1.025 72 T CA -0.961 61.224 62.100 0.142 0.000 1.020 72 T CB 1.614 70.563 68.868 0.136 0.000 1.317 72 T HN 0.668 nan 8.240 nan 0.000 0.538 73 E N 0.052 120.301 120.200 0.082 0.000 2.110 73 E HA -0.127 4.221 4.350 -0.005 0.000 0.193 73 E C 1.098 177.731 176.600 0.054 0.000 0.988 73 E CA 1.461 57.898 56.400 0.061 0.000 0.804 73 E CB -0.065 29.662 29.700 0.045 0.000 0.745 73 E HN 0.658 nan 8.360 nan 0.000 0.458 74 N N -1.006 117.724 118.700 0.051 0.000 2.210 74 N HA 0.130 4.867 4.740 -0.005 0.000 0.203 74 N C -0.842 174.675 175.510 0.012 0.000 1.175 74 N CA 0.038 53.108 53.050 0.033 0.000 0.894 74 N CB 1.003 39.509 38.487 0.032 0.000 1.041 74 N HN -0.150 nan 8.380 nan 0.000 0.506 75 K N 0.363 120.771 120.400 0.013 0.000 2.469 75 K HA 0.445 4.763 4.320 -0.005 0.000 0.254 75 K C -1.736 174.815 176.600 -0.081 0.000 0.939 75 K CA -0.818 55.425 56.287 -0.073 0.000 0.812 75 K CB 2.445 34.872 32.500 -0.121 0.000 1.301 75 K HN -0.198 nan 8.250 nan 0.000 0.433 76 L N 2.782 123.895 121.223 -0.184 0.000 2.313 76 L HA 0.433 4.770 4.340 -0.005 0.000 0.283 76 L C -1.570 175.136 176.870 -0.275 0.000 1.013 76 L CA -0.350 54.378 54.840 -0.185 0.000 0.816 76 L CB 0.839 42.793 42.059 -0.175 0.000 1.236 76 L HN 0.500 nan 8.230 nan 0.000 0.419 77 Y N 4.842 125.078 120.300 -0.107 0.000 2.328 77 Y HA 0.506 5.053 4.550 -0.004 0.000 0.337 77 Y C -0.282 175.524 175.900 -0.158 0.000 0.966 77 Y CA -0.729 57.314 58.100 -0.094 0.000 1.136 77 Y CB 1.227 39.626 38.460 -0.101 0.000 1.170 77 Y HN 0.288 nan 8.280 nan 0.000 0.470 78 L N 4.881 126.088 121.223 -0.026 0.000 2.276 78 L HA 0.494 4.831 4.340 -0.005 0.000 0.286 78 L C -0.592 176.116 176.870 -0.270 0.000 1.061 78 L CA -1.029 53.673 54.840 -0.230 0.000 0.807 78 L CB 0.819 42.709 42.059 -0.281 0.000 1.177 78 L HN 0.308 nan 8.230 nan 0.000 0.429 79 V N 3.899 123.584 119.914 -0.381 0.000 2.350 79 V HA 0.399 4.517 4.120 -0.005 0.000 0.276 79 V C -0.232 175.644 176.094 -0.365 0.000 1.028 79 V CA -0.240 61.891 62.300 -0.282 0.000 0.860 79 V CB 0.937 32.629 31.823 -0.219 0.000 0.990 79 V HN 0.391 nan 8.190 nan 0.000 0.453 80 F N 2.253 122.201 119.950 -0.003 0.000 2.538 80 F HA 0.452 4.976 4.527 -0.004 0.000 0.325 80 F C 0.791 176.624 175.800 0.055 0.000 1.066 80 F CA -1.106 56.905 58.000 0.019 0.000 0.946 80 F CB 1.352 40.366 39.000 0.023 0.000 1.199 80 F HN 0.647 nan 8.300 nan 0.000 0.473 81 E N 1.450 121.802 120.200 0.253 0.000 2.502 81 E HA -0.060 4.288 4.350 -0.005 0.000 0.261 81 E C -1.030 175.708 176.600 0.230 0.000 0.974 81 E CA -0.186 56.331 56.400 0.194 0.000 0.936 81 E CB 0.447 30.218 29.700 0.118 0.000 0.926 81 E HN 0.453 nan 8.360 nan 0.000 0.459 82 F N 3.914 123.915 119.950 0.085 0.000 2.438 82 F HA 0.331 4.855 4.527 -0.005 0.000 0.356 82 F C -1.026 174.803 175.800 0.049 0.000 1.099 82 F CA -0.580 57.460 58.000 0.067 0.000 1.185 82 F CB 0.444 39.486 39.000 0.070 0.000 1.115 82 F HN 0.411 nan 8.300 nan 0.000 0.526 83 L N 6.266 127.044 121.223 -0.742 0.000 2.346 83 L HA 0.282 4.619 4.340 -0.005 0.000 0.274 83 L C 1.001 177.317 176.870 -0.923 0.000 1.007 83 L CA -0.708 53.762 54.840 -0.616 0.000 0.818 83 L CB 1.592 43.457 42.059 -0.322 0.000 1.284 83 L HN 0.715 nan 8.230 nan 0.000 0.424 84 H N 1.728 120.453 119.070 -0.575 0.000 2.289 84 H HA -0.141 4.412 4.556 -0.005 0.000 0.296 84 H C 0.152 175.330 175.328 -0.250 0.000 1.091 84 H CA 2.307 58.145 56.048 -0.350 0.000 1.274 84 H CB 0.407 30.094 29.762 -0.125 0.000 1.364 84 H HN 0.664 nan 8.280 nan 0.000 0.490 85 Q N -0.540 119.091 119.800 -0.282 0.000 2.738 85 Q HA 0.231 4.568 4.340 -0.005 0.000 0.301 85 Q C -1.587 174.319 176.000 -0.157 0.000 0.901 85 Q CA -0.684 54.977 55.803 -0.237 0.000 0.756 85 Q CB 1.463 30.083 28.738 -0.197 0.000 1.463 85 Q HN 0.344 nan 8.270 nan 0.000 0.432 86 D N -0.084 120.250 120.400 -0.109 0.000 2.294 86 D HA 0.224 4.861 4.640 -0.005 0.000 0.250 86 D C 0.525 176.808 176.300 -0.029 0.000 1.058 86 D CA -0.813 53.130 54.000 -0.095 0.000 0.950 86 D CB 1.063 41.813 40.800 -0.084 0.000 1.158 86 D HN 0.497 nan 8.370 nan 0.000 0.453 87 L N 0.574 121.767 121.223 -0.050 0.000 2.141 87 L HA -0.052 4.285 4.340 -0.005 0.000 0.209 87 L C 1.951 178.895 176.870 0.124 0.000 1.094 87 L CA 1.712 56.571 54.840 0.031 0.000 0.763 87 L CB -0.802 41.230 42.059 -0.045 0.000 0.908 87 L HN 0.531 nan 8.230 nan 0.000 0.437 88 K N 0.250 120.689 120.400 0.064 0.000 2.057 88 K HA -0.171 4.147 4.320 -0.005 0.000 0.207 88 K C 2.016 178.669 176.600 0.089 0.000 1.049 88 K CA 1.740 58.075 56.287 0.081 0.000 0.931 88 K CB -0.167 32.365 32.500 0.054 0.000 0.714 88 K HN 0.325 nan 8.250 nan 0.000 0.440 89 K N -0.933 119.514 120.400 0.079 0.000 2.148 89 K HA -0.098 4.219 4.320 -0.005 0.000 0.204 89 K C 2.075 178.749 176.600 0.124 0.000 1.050 89 K CA 1.215 57.548 56.287 0.077 0.000 0.942 89 K CB -0.286 32.242 32.500 0.047 0.000 0.724 89 K HN 0.125 nan 8.250 nan 0.000 0.446 90 F N 1.829 121.790 119.950 0.019 0.000 2.146 90 F HA -0.133 4.391 4.527 -0.004 0.000 0.298 90 F C 2.078 177.916 175.800 0.062 0.000 1.096 90 F CA 1.425 59.447 58.000 0.036 0.000 1.275 90 F CB -0.118 38.907 39.000 0.042 0.000 1.008 90 F HN -0.104 nan 8.300 nan 0.000 0.480 91 M N -0.096 119.538 119.600 0.058 0.000 2.117 91 M HA -0.216 4.262 4.480 -0.005 0.000 0.262 91 M C 1.795 178.063 176.300 -0.052 0.000 1.065 91 M CA 1.812 57.099 55.300 -0.021 0.000 1.114 91 M CB -0.625 32.033 32.600 0.097 0.000 1.361 91 M HN 0.019 nan 8.290 nan 0.000 0.408 92 D N 0.699 121.097 120.400 -0.002 0.000 2.123 92 D HA -0.116 4.521 4.640 -0.005 0.000 0.196 92 D C 1.961 178.243 176.300 -0.031 0.000 0.992 92 D CA 1.705 55.705 54.000 -0.000 0.000 0.833 92 D CB -0.236 40.580 40.800 0.027 0.000 0.954 92 D HN 0.352 nan 8.370 nan 0.000 0.455 93 A N 0.146 122.932 122.820 -0.056 0.000 2.067 93 A HA -0.077 4.240 4.320 -0.005 0.000 0.219 93 A C 2.108 179.630 177.584 -0.105 0.000 1.158 93 A CA 1.252 53.252 52.037 -0.063 0.000 0.661 93 A CB -0.099 18.877 19.000 -0.040 0.000 0.801 93 A HN 0.139 nan 8.150 nan 0.000 0.452 94 S N -0.463 115.122 115.700 -0.193 0.000 2.577 94 S HA 0.386 4.854 4.470 -0.005 0.000 0.219 94 S C 1.823 176.379 174.600 -0.074 0.000 0.962 94 S CA 0.338 58.451 58.200 -0.144 0.000 0.921 94 S CB 0.154 63.198 63.200 -0.260 0.000 0.789 94 S HN 0.730 nan 8.310 nan 0.000 0.497 95 A N 2.098 124.885 122.820 -0.054 0.000 1.927 95 A HA -0.126 4.191 4.320 -0.005 0.000 0.220 95 A C 1.918 179.486 177.584 -0.027 0.000 1.185 95 A CA 1.460 53.480 52.037 -0.029 0.000 0.639 95 A CB -0.561 18.430 19.000 -0.016 0.000 0.820 95 A HN 0.512 nan 8.150 nan 0.000 0.451 96 L N -1.599 119.608 121.223 -0.027 0.000 2.145 96 L HA -0.053 4.284 4.340 -0.005 0.000 0.201 96 L C 2.723 179.573 176.870 -0.034 0.000 1.075 96 L CA 1.514 56.340 54.840 -0.025 0.000 0.773 96 L CB -1.070 40.978 42.059 -0.018 0.000 0.936 96 L HN 0.383 nan 8.230 nan 0.000 0.451 97 T N -0.454 114.074 114.554 -0.044 0.000 2.867 97 T HA 0.138 4.485 4.350 -0.005 0.000 0.268 97 T C 1.074 175.727 174.700 -0.078 0.000 1.057 97 T CA 0.734 62.791 62.100 -0.072 0.000 1.136 97 T CB -0.397 68.403 68.868 -0.113 0.000 0.874 97 T HN 0.551 nan 8.240 nan 0.000 0.466 98 G N 1.076 109.843 108.800 -0.055 0.000 2.795 98 G HA2 -0.118 3.840 3.960 -0.005 0.000 0.664 98 G HA3 -0.118 3.840 3.960 -0.005 0.000 0.664 98 G C -0.777 174.114 174.900 -0.015 0.000 1.381 98 G CA -0.729 44.352 45.100 -0.032 0.000 0.853 98 G HN 0.519 nan 8.290 nan 0.000 0.545 99 I N 1.612 122.217 120.570 0.058 0.000 2.362 99 I HA 0.332 4.499 4.170 -0.005 0.000 0.289 99 I C -1.971 174.218 176.117 0.120 0.000 0.994 99 I CA -2.055 59.352 61.300 0.178 0.000 1.158 99 I CB 2.033 40.192 38.000 0.266 0.000 1.315 99 I HN 0.234 nan 8.210 nan 0.000 0.451 100 P HA 0.039 nan 4.420 nan 0.000 0.264 100 P C 0.835 178.178 177.300 0.072 0.000 1.183 100 P CA -0.041 63.089 63.100 0.051 0.000 0.763 100 P CB 0.896 32.616 31.700 0.034 0.000 0.807 101 L N 5.712 126.974 121.223 0.065 0.000 2.042 101 L HA -0.153 4.184 4.340 -0.005 0.000 0.210 101 L C -0.687 176.213 176.870 0.050 0.000 1.076 101 L CA 2.125 57.021 54.840 0.094 0.000 0.749 101 L CB -1.340 40.776 42.059 0.094 0.000 0.893 101 L HN 0.445 nan 8.230 nan 0.000 0.432 102 P HA -0.233 nan 4.420 nan 0.000 0.216 102 P C 1.571 178.837 177.300 -0.057 0.000 1.150 102 P CA 1.343 64.417 63.100 -0.042 0.000 0.843 102 P CB 0.051 31.727 31.700 -0.041 0.000 0.787 103 L N -1.255 119.930 121.223 -0.065 0.000 2.095 103 L HA -0.024 4.313 4.340 -0.005 0.000 0.204 103 L C 2.212 178.945 176.870 -0.229 0.000 1.080 103 L CA 1.393 56.097 54.840 -0.226 0.000 0.759 103 L CB -0.979 40.947 42.059 -0.222 0.000 0.914 103 L HN -0.159 nan 8.230 nan 0.000 0.439 104 I N -0.208 120.376 120.570 0.024 0.000 2.118 104 I HA -0.389 3.778 4.170 -0.005 0.000 0.241 104 I C 2.572 178.836 176.117 0.245 0.000 1.070 104 I CA 1.882 63.306 61.300 0.207 0.000 1.327 104 I CB -0.468 37.718 38.000 0.311 0.000 1.034 104 I HN 0.303 nan 8.210 nan 0.000 0.405 105 K N 0.467 120.983 120.400 0.194 0.000 2.057 105 K HA -0.222 4.095 4.320 -0.005 0.000 0.207 105 K C 2.381 179.136 176.600 0.259 0.000 1.049 105 K CA 1.869 58.278 56.287 0.202 0.000 0.931 105 K CB -0.132 32.277 32.500 -0.152 0.000 0.714 105 K HN 0.176 nan 8.250 nan 0.000 0.440 106 S N -0.501 115.264 115.700 0.110 0.000 2.356 106 S HA -0.158 4.309 4.470 -0.005 0.000 0.223 106 S C 1.931 176.688 174.600 0.260 0.000 1.032 106 S CA 0.985 59.260 58.200 0.126 0.000 1.005 106 S CB -0.378 62.819 63.200 -0.005 0.000 0.867 106 S HN 0.383 nan 8.310 nan 0.000 0.449 107 Y N 1.124 121.488 120.300 0.107 0.000 2.145 107 Y HA 0.001 4.548 4.550 -0.005 0.000 0.286 107 Y C 2.337 178.278 175.900 0.068 0.000 1.145 107 Y CA 0.650 58.788 58.100 0.064 0.000 1.148 107 Y CB -1.296 37.199 38.460 0.058 0.000 0.981 107 Y HN 0.301 nan 8.280 nan 0.000 0.507 108 L N -0.928 120.473 121.223 0.296 0.000 2.046 108 L HA -0.215 4.122 4.340 -0.005 0.000 0.208 108 L C 2.257 179.190 176.870 0.106 0.000 1.077 108 L CA 1.458 56.411 54.840 0.188 0.000 0.747 108 L CB -1.119 41.021 42.059 0.135 0.000 0.896 108 L HN 0.114 nan 8.230 nan 0.000 0.432 109 F N 0.259 120.134 119.950 -0.125 0.000 2.095 109 F HA -0.280 4.244 4.527 -0.005 0.000 0.298 109 F C 2.515 178.157 175.800 -0.263 0.000 1.104 109 F CA 2.102 59.771 58.000 -0.552 0.000 1.232 109 F CB -0.398 38.292 39.000 -0.516 0.000 0.987 109 F HN 0.234 nan 8.300 nan 0.000 0.475 110 Q N -0.114 119.644 119.800 -0.069 0.000 2.079 110 Q HA -0.165 4.172 4.340 -0.005 0.000 0.200 110 Q C 2.396 178.319 176.000 -0.129 0.000 0.974 110 Q CA 1.660 57.401 55.803 -0.103 0.000 0.840 110 Q CB -0.328 28.427 28.738 0.029 0.000 0.898 110 Q HN 0.452 nan 8.270 nan 0.000 0.430 111 L N 0.343 121.510 121.223 -0.093 0.000 2.042 111 L HA -0.235 4.102 4.340 -0.005 0.000 0.210 111 L C 2.249 179.031 176.870 -0.147 0.000 1.076 111 L CA 1.091 55.864 54.840 -0.112 0.000 0.749 111 L CB -0.349 41.666 42.059 -0.073 0.000 0.893 111 L HN 0.272 nan 8.230 nan 0.000 0.432 112 L N -1.133 119.984 121.223 -0.176 0.000 2.156 112 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 112 L C 2.645 179.374 176.870 -0.236 0.000 1.095 112 L CA 0.978 55.707 54.840 -0.185 0.000 0.770 112 L CB -0.349 41.598 42.059 -0.187 0.000 0.914 112 L HN 0.332 nan 8.230 nan 0.000 0.439 113 Q N -0.407 119.203 119.800 -0.317 0.000 2.049 113 Q HA -0.118 4.219 4.340 -0.005 0.000 0.198 113 Q C 2.336 178.136 176.000 -0.334 0.000 0.971 113 Q CA 1.404 57.045 55.803 -0.270 0.000 0.833 113 Q CB -0.366 28.238 28.738 -0.224 0.000 0.896 113 Q HN 0.585 nan 8.270 nan 0.000 0.434 114 G N 1.138 109.742 108.800 -0.327 0.000 2.421 114 G HA2 -0.261 3.697 3.960 -0.005 0.000 0.216 114 G HA3 -0.261 3.697 3.960 -0.005 0.000 0.216 114 G C 1.378 176.142 174.900 -0.226 0.000 1.171 114 G CA 0.616 45.476 45.100 -0.400 0.000 0.775 114 G HN 0.205 nan 8.290 nan 0.000 0.543 115 L N 1.368 122.472 121.223 -0.198 0.000 2.017 115 L HA 0.157 4.495 4.340 -0.005 0.000 0.208 115 L C 3.132 179.826 176.870 -0.293 0.000 1.073 115 L CA 2.129 56.817 54.840 -0.253 0.000 0.745 115 L CB -0.795 41.116 42.059 -0.247 0.000 0.894 115 L HN 0.244 nan 8.230 nan 0.000 0.432 116 A N -1.193 121.534 122.820 -0.156 0.000 1.940 116 A HA -0.290 4.027 4.320 -0.005 0.000 0.219 116 A C 2.298 179.907 177.584 0.041 0.000 1.176 116 A CA 1.927 53.946 52.037 -0.031 0.000 0.631 116 A CB -1.192 17.803 19.000 -0.008 0.000 0.814 116 A HN 0.527 nan 8.150 nan 0.000 0.446 117 F N 0.295 120.157 119.950 -0.146 0.000 2.095 117 F HA -0.263 4.261 4.527 -0.005 0.000 0.298 117 F C 2.566 178.419 175.800 0.088 0.000 1.104 117 F CA 1.773 59.735 58.000 -0.063 0.000 1.232 117 F CB -0.533 38.235 39.000 -0.386 0.000 0.987 117 F HN 0.324 nan 8.300 nan 0.000 0.475 118 C N 0.106 119.513 119.300 0.177 0.000 2.388 118 C HA -0.254 4.204 4.460 -0.005 0.000 0.277 118 C C 2.745 177.898 174.990 0.271 0.000 1.210 118 C CA 1.450 60.592 59.018 0.207 0.000 1.743 118 C CB -1.580 26.275 27.740 0.191 0.000 2.047 118 C HN 0.522 nan 8.230 nan 0.000 0.458 119 H N 0.429 119.628 119.070 0.216 0.000 2.387 119 H HA -0.072 4.481 4.556 -0.005 0.000 0.299 119 H C 2.482 177.894 175.328 0.140 0.000 1.090 119 H CA 1.709 57.920 56.048 0.271 0.000 1.332 119 H CB -0.911 28.985 29.762 0.225 0.000 1.386 119 H HN 0.382 nan 8.280 nan 0.000 0.516 120 S N -0.010 115.773 115.700 0.138 0.000 2.442 120 S HA -0.125 4.342 4.470 -0.005 0.000 0.236 120 S C 0.705 175.078 174.600 -0.378 0.000 1.007 120 S CA 0.929 59.062 58.200 -0.111 0.000 0.965 120 S CB -0.155 62.931 63.200 -0.190 0.000 0.773 120 S HN 0.596 nan 8.310 nan 0.000 0.504 121 H N 0.352 119.292 119.070 -0.216 0.000 2.472 121 H HA 0.295 4.848 4.556 -0.005 0.000 0.287 121 H C 0.365 175.547 175.328 -0.242 0.000 1.112 121 H CA -0.309 55.588 56.048 -0.252 0.000 1.021 121 H CB 0.019 29.587 29.762 -0.322 0.000 1.635 121 H HN 0.222 nan 8.280 nan 0.000 0.559 122 R N -1.486 118.824 120.500 -0.317 0.000 3.405 122 R HA -0.156 4.181 4.340 -0.005 0.000 0.258 122 R C -1.541 174.385 176.300 -0.623 0.000 1.030 122 R CA 0.530 56.045 56.100 -0.975 0.000 0.691 122 R CB -3.235 26.490 30.300 -0.958 0.000 1.093 122 R HN 0.135 nan 8.270 nan 0.000 0.448 123 V N 1.215 121.153 119.914 0.040 0.000 2.487 123 V HA 0.458 4.575 4.120 -0.005 0.000 0.298 123 V C 0.522 176.972 176.094 0.593 0.000 1.028 123 V CA -0.883 61.595 62.300 0.297 0.000 0.860 123 V CB 1.804 33.782 31.823 0.258 0.000 0.991 123 V HN 0.309 nan 8.190 nan 0.000 0.427 124 L N 4.150 125.697 121.223 0.541 0.000 2.292 124 L HA 0.453 4.790 4.340 -0.005 0.000 0.284 124 L C 1.416 178.463 176.870 0.294 0.000 1.065 124 L CA -0.549 54.546 54.840 0.427 0.000 0.806 124 L CB 1.020 43.243 42.059 0.273 0.000 1.175 124 L HN 0.753 nan 8.230 nan 0.000 0.431 125 H N 4.583 123.750 119.070 0.161 0.000 2.317 125 H HA 0.008 4.562 4.556 -0.005 0.000 0.304 125 H C 0.690 175.984 175.328 -0.058 0.000 1.067 125 H CA 1.435 57.443 56.048 -0.068 0.000 1.352 125 H CB 0.535 30.163 29.762 -0.223 0.000 1.398 125 H HN 0.616 nan 8.280 nan 0.000 0.510 126 R N -0.206 120.392 120.500 0.164 0.000 3.989 126 R HA -0.180 4.157 4.340 -0.005 0.000 0.377 126 R C -0.653 175.686 176.300 0.066 0.000 1.158 126 R CA 1.051 57.204 56.100 0.088 0.000 1.035 126 R CB -1.731 28.601 30.300 0.053 0.000 1.557 126 R HN 0.329 nan 8.270 nan 0.000 0.551 127 D N 0.215 120.736 120.400 0.201 0.000 3.216 127 D HA 0.196 4.834 4.640 -0.005 0.000 0.348 127 D C -0.656 175.723 176.300 0.132 0.000 1.407 127 D CA -0.244 53.829 54.000 0.123 0.000 0.744 127 D CB 0.336 41.138 40.800 0.002 0.000 1.264 127 D HN 0.142 nan 8.370 nan 0.000 0.543 128 L N 2.289 123.525 121.223 0.022 0.000 2.395 128 L HA 0.246 4.583 4.340 -0.005 0.000 0.268 128 L C 0.751 177.427 176.870 -0.324 0.000 1.223 128 L CA -0.003 54.700 54.840 -0.228 0.000 1.093 128 L CB -0.385 41.536 42.059 -0.231 0.000 1.349 128 L HN 0.016 nan 8.230 nan 0.000 0.427 129 K N 1.388 121.551 120.400 -0.395 0.000 2.185 129 K HA 0.571 4.888 4.320 -0.005 0.000 0.240 129 K C -2.297 174.052 176.600 -0.418 0.000 0.983 129 K CA -1.998 53.855 56.287 -0.723 0.000 0.873 129 K CB 1.202 33.396 32.500 -0.510 0.000 1.118 129 K HN -0.191 nan 8.250 nan 0.000 0.441 130 P HA -0.215 nan 4.420 nan 0.000 0.219 130 P C 0.790 178.021 177.300 -0.116 0.000 1.146 130 P CA 1.229 64.240 63.100 -0.149 0.000 0.808 130 P CB 0.077 31.765 31.700 -0.020 0.000 0.779 131 Q N -1.361 118.374 119.800 -0.108 0.000 2.436 131 Q HA -0.011 4.327 4.340 -0.005 0.000 0.209 131 Q C 0.668 176.605 176.000 -0.104 0.000 0.965 131 Q CA 0.997 56.750 55.803 -0.083 0.000 0.910 131 Q CB -0.953 27.750 28.738 -0.057 0.000 0.980 131 Q HN 0.308 nan 8.270 nan 0.000 0.491 132 N N 0.593 119.214 118.700 -0.133 0.000 2.270 132 N HA 0.217 4.954 4.740 -0.005 0.000 0.198 132 N C -0.449 174.956 175.510 -0.175 0.000 1.117 132 N CA 0.151 53.120 53.050 -0.135 0.000 0.845 132 N CB 0.602 39.030 38.487 -0.099 0.000 0.980 132 N HN 0.233 nan 8.380 nan 0.000 0.486 133 L N 1.334 122.447 121.223 -0.183 0.000 2.319 133 L HA 0.490 4.828 4.340 -0.005 0.000 0.281 133 L C -0.531 176.214 176.870 -0.208 0.000 1.005 133 L CA -0.470 54.246 54.840 -0.206 0.000 0.828 133 L CB 1.526 43.455 42.059 -0.216 0.000 1.227 133 L HN -0.250 nan 8.230 nan 0.000 0.415 134 L N 5.222 126.316 121.223 -0.215 0.000 2.329 134 L HA 0.650 4.987 4.340 -0.005 0.000 0.279 134 L C -0.167 176.548 176.870 -0.259 0.000 1.014 134 L CA -0.752 53.954 54.840 -0.223 0.000 0.814 134 L CB 2.074 44.007 42.059 -0.210 0.000 1.257 134 L HN 0.567 nan 8.230 nan 0.000 0.424 135 I N -0.166 120.244 120.570 -0.266 0.000 2.562 135 I HA 0.610 4.777 4.170 -0.005 0.000 0.301 135 I C -0.605 175.413 176.117 -0.165 0.000 1.003 135 I CA -0.676 60.456 61.300 -0.280 0.000 1.127 135 I CB 1.915 39.677 38.000 -0.396 0.000 1.304 135 I HN 0.612 nan 8.210 nan 0.000 0.446 136 N N 1.483 120.109 118.700 -0.124 0.000 2.671 136 N HA 0.290 5.028 4.740 -0.005 0.000 0.303 136 N C 0.679 176.139 175.510 -0.083 0.000 1.277 136 N CA -0.166 52.839 53.050 -0.075 0.000 0.933 136 N CB 0.455 38.906 38.487 -0.061 0.000 1.190 136 N HN 0.759 nan 8.380 nan 0.000 0.600 137 T N -3.889 110.607 114.554 -0.096 0.000 3.118 137 T HA -0.037 4.310 4.350 -0.005 0.000 0.260 137 T C 0.397 175.053 174.700 -0.073 0.000 1.139 137 T CA 0.855 62.873 62.100 -0.135 0.000 1.085 137 T CB -0.603 68.173 68.868 -0.153 0.000 0.934 137 T HN 0.778 nan 8.240 nan 0.000 0.518 138 E N 0.036 120.209 120.200 -0.044 0.000 2.789 138 E HA 0.504 4.851 4.350 -0.005 0.000 0.208 138 E C 1.176 177.771 176.600 -0.008 0.000 0.988 138 E CA -0.255 56.130 56.400 -0.024 0.000 1.092 138 E CB 0.110 29.799 29.700 -0.017 0.000 1.066 138 E HN 0.402 nan 8.360 nan 0.000 0.465 139 G N 0.546 109.351 108.800 0.008 0.000 2.195 139 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.224 139 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.224 139 G C 0.427 175.411 174.900 0.139 0.000 0.990 139 G CA -0.244 44.890 45.100 0.057 0.000 0.639 139 G HN 0.646 nan 8.290 nan 0.000 0.514 140 A N -0.117 122.738 122.820 0.058 0.000 2.322 140 A HA 0.820 5.137 4.320 -0.005 0.000 0.269 140 A C -0.027 177.519 177.584 -0.062 0.000 1.094 140 A CA 0.232 52.281 52.037 0.021 0.000 0.807 140 A CB 0.864 19.848 19.000 -0.027 0.000 1.047 140 A HN 1.352 nan 8.150 nan 0.000 0.487 141 I N 0.462 120.958 120.570 -0.123 0.000 2.647 141 I HA 0.528 4.695 4.170 -0.005 0.000 0.295 141 I C -0.970 175.044 176.117 -0.172 0.000 1.078 141 I CA -0.611 60.517 61.300 -0.287 0.000 1.048 141 I CB 1.830 39.491 38.000 -0.564 0.000 1.239 141 I HN 0.711 nan 8.210 nan 0.000 0.421 142 K N 7.401 127.698 120.400 -0.172 0.000 2.422 142 K HA 0.525 4.842 4.320 -0.005 0.000 0.251 142 K C -1.419 175.118 176.600 -0.105 0.000 0.933 142 K CA -0.853 55.371 56.287 -0.104 0.000 0.798 142 K CB 2.515 34.971 32.500 -0.075 0.000 1.238 142 K HN 0.501 nan 8.250 nan 0.000 0.428 143 L N 2.280 123.473 121.223 -0.049 0.000 2.410 143 L HA 0.372 4.709 4.340 -0.005 0.000 0.273 143 L C 0.255 177.198 176.870 0.121 0.000 1.152 143 L CA -0.094 54.718 54.840 -0.047 0.000 0.855 143 L CB 0.641 42.697 42.059 -0.005 0.000 1.129 143 L HN 0.781 nan 8.230 nan 0.000 0.463 144 A N 2.232 125.061 122.820 0.015 0.000 2.483 144 A HA 0.546 4.864 4.320 -0.005 0.000 0.286 144 A C -0.562 177.051 177.584 0.048 0.000 1.207 144 A CA -0.458 51.614 52.037 0.059 0.000 0.764 144 A CB 1.192 20.116 19.000 -0.126 0.000 1.341 144 A HN 0.731 nan 8.150 nan 0.000 0.428 145 D N -1.432 118.955 120.400 -0.023 0.000 3.763 145 D HA -0.151 4.486 4.640 -0.005 0.000 0.232 145 D C -0.714 175.481 176.300 -0.175 0.000 1.108 145 D CA 0.674 54.613 54.000 -0.101 0.000 1.117 145 D CB -0.947 39.770 40.800 -0.137 0.000 0.846 145 D HN 0.423 nan 8.370 nan 0.000 0.405 146 F N 0.456 120.308 119.950 -0.164 0.000 2.645 146 F HA 0.309 4.834 4.527 -0.004 0.000 0.300 146 F C 2.272 177.956 175.800 -0.193 0.000 1.115 146 F CA 0.305 58.179 58.000 -0.210 0.000 1.355 146 F CB 0.476 39.432 39.000 -0.073 0.000 1.026 146 F HN 0.379 nan 8.300 nan 0.000 0.536 147 G N -0.238 108.496 108.800 -0.110 0.000 2.448 147 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.219 147 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.219 147 G C 1.400 176.258 174.900 -0.070 0.000 1.127 147 G CA 0.646 45.680 45.100 -0.109 0.000 0.766 147 G HN 0.196 nan 8.290 nan 0.000 0.552 148 L N 0.648 121.791 121.223 -0.133 0.000 2.628 148 L HA 0.506 4.844 4.340 -0.005 0.000 0.229 148 L C 1.644 178.445 176.870 -0.115 0.000 1.137 148 L CA -0.925 53.855 54.840 -0.100 0.000 0.909 148 L CB -0.497 41.503 42.059 -0.098 0.000 1.137 148 L HN 0.212 nan 8.230 nan 0.000 0.470 149 A N 0.870 123.608 122.820 -0.137 0.000 2.327 149 A HA 0.611 4.928 4.320 -0.005 0.000 0.255 149 A C 0.433 178.031 177.584 0.024 0.000 1.099 149 A CA -0.195 51.809 52.037 -0.055 0.000 0.801 149 A CB 0.361 19.409 19.000 0.080 0.000 1.062 149 A HN 0.421 nan 8.150 nan 0.000 0.496 150 R N -0.704 119.830 120.500 0.056 0.000 2.643 150 R HA 0.631 4.968 4.340 -0.005 0.000 0.269 150 R C -0.874 175.447 176.300 0.035 0.000 1.037 150 R CA 0.009 56.111 56.100 0.004 0.000 0.894 150 R CB 1.152 31.388 30.300 -0.106 0.000 1.238 150 R HN 1.122 nan 8.270 nan 0.000 0.459 151 A N 3.543 126.354 122.820 -0.015 0.000 2.404 151 A HA 0.481 4.799 4.320 -0.005 0.000 0.273 151 A C -0.411 177.135 177.584 -0.063 0.000 1.144 151 A CA -0.485 51.522 52.037 -0.051 0.000 0.806 151 A CB -0.481 18.483 19.000 -0.060 0.000 1.080 151 A HN 0.584 nan 8.150 nan 0.000 0.509 152 F N 1.746 121.647 119.950 -0.081 0.000 2.450 152 F HA 0.852 5.376 4.527 -0.004 0.000 0.328 152 F C 0.516 176.342 175.800 0.043 0.000 1.068 152 F CA -0.862 57.103 58.000 -0.058 0.000 1.007 152 F CB 0.838 39.825 39.000 -0.022 0.000 1.251 152 F HN 0.600 nan 8.300 nan 0.000 0.492 153 G N 0.008 109.034 108.800 0.377 0.000 2.509 153 G HA2 0.587 4.544 3.960 -0.005 0.000 0.328 153 G HA3 0.587 4.544 3.960 -0.005 0.000 0.328 153 G C -1.878 173.190 174.900 0.280 0.000 1.194 153 G CA -1.057 44.166 45.100 0.205 0.000 0.967 153 G HN 0.684 nan 8.290 nan 0.000 0.488 154 V N 2.619 122.615 119.914 0.137 0.000 2.350 154 V HA 0.393 4.510 4.120 -0.005 0.000 0.285 154 V C -1.454 174.661 176.094 0.034 0.000 1.014 154 V CA -1.007 61.359 62.300 0.109 0.000 0.831 154 V CB 0.984 32.859 31.823 0.086 0.000 1.000 154 V HN 0.807 nan 8.190 nan 0.000 0.433 155 P HA 0.438 nan 4.420 nan 0.000 0.276 155 P C -0.229 177.048 177.300 -0.039 0.000 1.252 155 P CA -0.341 62.734 63.100 -0.042 0.000 0.802 155 P CB 1.102 32.720 31.700 -0.138 0.000 1.035 156 V N -0.844 119.021 119.914 -0.081 0.000 2.999 156 V HA 0.189 4.306 4.120 -0.005 0.000 0.307 156 V C 0.668 176.615 176.094 -0.244 0.000 1.084 156 V CA -0.320 61.938 62.300 -0.071 0.000 1.155 156 V CB -0.227 31.517 31.823 -0.132 0.000 0.975 156 V HN 0.458 nan 8.190 nan 0.000 0.490 157 R N 1.601 121.905 120.500 -0.327 0.000 2.606 157 R HA 0.452 4.789 4.340 -0.005 0.000 0.249 157 R C 0.072 176.009 176.300 -0.605 0.000 1.127 157 R CA -0.628 55.300 56.100 -0.287 0.000 1.133 157 R CB 0.638 30.831 30.300 -0.178 0.000 1.243 157 R HN 0.838 nan 8.270 nan 0.000 0.558 158 T N 1.907 116.274 114.554 -0.312 0.000 2.853 158 T HA 0.148 4.496 4.350 -0.005 0.000 0.298 158 T C -0.642 173.800 174.700 -0.430 0.000 0.978 158 T CA 0.557 62.416 62.100 -0.402 0.000 1.152 158 T CB -0.063 68.650 68.868 -0.258 0.000 0.914 158 T HN 0.198 nan 8.240 nan 0.000 0.539 162 E N 2.174 122.392 120.200 0.030 0.000 2.059 162 E HA -0.156 4.191 4.350 -0.005 0.000 0.237 162 E C 0.861 177.349 176.600 -0.187 0.000 1.023 162 E CA 2.814 59.187 56.400 -0.046 0.000 0.918 162 E CB -0.586 29.127 29.700 0.022 0.000 0.824 162 E HN 0.401 nan 8.360 nan 0.000 0.534 163 V N -2.660 117.190 119.914 -0.107 0.000 3.897 163 V HA -0.215 3.902 4.120 -0.005 0.000 0.541 163 V C -0.366 175.645 176.094 -0.138 0.000 0.700 163 V CA -0.269 61.958 62.300 -0.123 0.000 2.094 163 V CB -1.384 30.359 31.823 -0.134 0.000 2.475 163 V HN 0.757 nan 8.190 nan 0.000 0.521 164 V N 2.641 122.520 119.914 -0.058 0.000 3.436 164 V HA -0.145 3.972 4.120 -0.005 0.000 0.491 164 V C 0.725 176.836 176.094 0.027 0.000 0.682 164 V CA 0.698 62.999 62.300 0.002 0.000 2.037 164 V CB -1.759 30.071 31.823 0.012 0.000 2.477 164 V HN 1.949 nan 8.190 nan 0.000 0.505 165 T N 6.346 120.946 114.554 0.076 0.000 2.891 165 T HA 0.108 4.455 4.350 -0.005 0.000 0.296 165 T C 1.199 175.980 174.700 0.134 0.000 1.025 165 T CA 0.601 62.752 62.100 0.084 0.000 1.149 165 T CB 0.587 69.537 68.868 0.137 0.000 1.007 165 T HN 1.036 nan 8.240 nan 0.000 0.528 166 L N 3.881 125.128 121.223 0.039 0.000 2.034 166 L HA -0.153 4.184 4.340 -0.005 0.000 0.217 166 L C 1.838 178.840 176.870 0.219 0.000 1.077 166 L CA 2.044 56.937 54.840 0.087 0.000 0.769 166 L CB -0.663 41.437 42.059 0.069 0.000 0.890 166 L HN 0.763 nan 8.230 nan 0.000 0.435 167 W N -1.151 120.112 121.300 -0.062 0.000 2.421 167 W HA -0.139 4.518 4.660 -0.005 0.000 0.270 167 W C 1.830 178.112 176.519 -0.395 0.000 1.233 167 W CA 0.753 57.927 57.345 -0.284 0.000 1.226 167 W CB -1.052 28.088 29.460 -0.535 0.000 1.121 167 W HN 0.311 nan 8.180 nan 0.000 0.579 168 Y N -1.072 119.463 120.300 0.392 0.000 2.531 168 Y HA 0.278 4.825 4.550 -0.004 0.000 0.249 168 Y C 1.149 177.272 175.900 0.371 0.000 1.168 168 Y CA -0.735 57.589 58.100 0.374 0.000 1.226 168 Y CB -0.337 38.271 38.460 0.246 0.000 1.177 168 Y HN -0.347 nan 8.280 nan 0.000 0.527 169 R N 1.892 122.570 120.500 0.296 0.000 2.298 169 R HA 0.552 4.889 4.340 -0.005 0.000 0.310 169 R C 0.098 176.278 176.300 -0.199 0.000 1.068 169 R CA -0.226 55.908 56.100 0.057 0.000 0.957 169 R CB 0.440 30.723 30.300 -0.028 0.000 1.003 169 R HN 0.228 nan 8.270 nan 0.000 0.454 170 A N 6.293 128.862 122.820 -0.419 0.000 2.407 170 A HA 0.238 4.555 4.320 -0.005 0.000 0.248 170 A C -1.564 175.582 177.584 -0.729 0.000 1.082 170 A CA -1.355 50.079 52.037 -1.005 0.000 0.785 170 A CB 0.209 18.896 19.000 -0.521 0.000 1.020 170 A HN 0.703 nan 8.150 nan 0.000 0.489 171 P HA -0.219 nan 4.420 nan 0.000 0.219 171 P C 1.056 178.219 177.300 -0.229 0.000 1.146 171 P CA 1.583 64.414 63.100 -0.449 0.000 0.808 171 P CB 0.037 31.539 31.700 -0.330 0.000 0.779 172 E N 0.415 120.499 120.200 -0.192 0.000 2.204 172 E HA -0.131 4.216 4.350 -0.005 0.000 0.194 172 E C 1.957 178.536 176.600 -0.035 0.000 0.989 172 E CA 0.976 57.341 56.400 -0.059 0.000 0.824 172 E CB -1.000 28.704 29.700 0.007 0.000 0.756 172 E HN 0.319 nan 8.360 nan 0.000 0.477 173 I N 0.793 121.285 120.570 -0.131 0.000 2.400 173 I HA -0.146 4.021 4.170 -0.005 0.000 0.248 173 I C 2.642 178.753 176.117 -0.010 0.000 1.109 173 I CA 0.372 61.589 61.300 -0.139 0.000 1.425 173 I CB -0.212 37.566 38.000 -0.369 0.000 1.094 173 I HN -0.028 nan 8.210 nan 0.000 0.425 174 L N 0.533 121.701 121.223 -0.091 0.000 2.043 174 L HA -0.234 4.103 4.340 -0.005 0.000 0.212 174 L C 2.320 179.192 176.870 0.005 0.000 1.075 174 L CA 1.577 56.386 54.840 -0.052 0.000 0.752 174 L CB -0.514 41.456 42.059 -0.149 0.000 0.891 174 L HN 0.285 nan 8.230 nan 0.000 0.432 175 L N -0.508 120.710 121.223 -0.009 0.000 2.554 175 L HA 0.110 4.447 4.340 -0.005 0.000 0.226 175 L C 1.263 178.147 176.870 0.024 0.000 1.137 175 L CA 0.425 55.271 54.840 0.010 0.000 0.863 175 L CB -0.578 41.489 42.059 0.014 0.000 0.985 175 L HN 0.480 nan 8.230 nan 0.000 0.451 176 G N 0.034 108.883 108.800 0.082 0.000 2.256 176 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.272 176 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.272 176 G C 0.209 175.127 174.900 0.031 0.000 1.076 176 G CA -0.132 45.005 45.100 0.061 0.000 0.882 176 G HN 0.309 nan 8.290 nan 0.000 0.497 177 C N -0.088 119.249 119.300 0.063 0.000 2.657 177 C HA 0.220 4.677 4.460 -0.005 0.000 0.420 177 C C 2.309 177.292 174.990 -0.011 0.000 1.323 177 C CA 0.486 59.522 59.018 0.031 0.000 1.894 177 C CB 0.964 28.746 27.740 0.070 0.000 2.681 177 C HN 0.747 nan 8.230 nan 0.000 0.613 178 K N 0.962 121.270 120.400 -0.153 0.000 2.059 178 K HA -0.163 4.155 4.320 -0.005 0.000 0.212 178 K C -0.290 176.017 176.600 -0.489 0.000 1.050 178 K CA 1.806 57.842 56.287 -0.417 0.000 0.927 178 K CB -0.053 32.028 32.500 -0.698 0.000 0.714 178 K HN 0.727 nan 8.250 nan 0.000 0.447 179 Y N -0.684 119.594 120.300 -0.037 0.000 2.429 179 Y HA 0.309 4.856 4.550 -0.005 0.000 0.342 179 Y C -0.441 175.469 175.900 0.015 0.000 1.004 179 Y CA -1.324 56.708 58.100 -0.112 0.000 1.075 179 Y CB 1.381 39.762 38.460 -0.130 0.000 1.214 179 Y HN 0.029 nan 8.280 nan 0.000 0.455 180 Y N -1.207 119.162 120.300 0.114 0.000 2.581 180 Y HA 0.871 5.418 4.550 -0.005 0.000 0.345 180 Y C -0.527 175.386 175.900 0.021 0.000 1.036 180 Y CA -1.167 56.968 58.100 0.059 0.000 1.042 180 Y CB 1.830 40.317 38.460 0.045 0.000 1.289 180 Y HN 0.564 nan 8.280 nan 0.000 0.471 181 S N -0.798 114.992 115.700 0.149 0.000 3.144 181 S HA 0.289 4.757 4.470 -0.005 0.000 0.325 181 S C 0.900 175.423 174.600 -0.129 0.000 1.161 181 S CA -0.072 58.062 58.200 -0.110 0.000 0.920 181 S CB 0.575 63.665 63.200 -0.182 0.000 1.340 181 S HN 1.106 nan 8.310 nan 0.000 0.681 182 T N 0.545 114.876 114.554 -0.372 0.000 2.897 182 T HA 0.002 4.349 4.350 -0.005 0.000 0.271 182 T C 1.787 176.419 174.700 -0.114 0.000 1.084 182 T CA 1.572 63.362 62.100 -0.517 0.000 1.123 182 T CB -0.899 67.459 68.868 -0.850 0.000 0.865 182 T HN 0.748 nan 8.240 nan 0.000 0.496 183 A N 1.968 124.782 122.820 -0.011 0.000 1.978 183 A HA 0.007 4.324 4.320 -0.005 0.000 0.220 183 A C 2.729 180.426 177.584 0.187 0.000 1.170 183 A CA 1.941 54.045 52.037 0.111 0.000 0.636 183 A CB -1.225 17.838 19.000 0.104 0.000 0.810 183 A HN 0.915 nan 8.150 nan 0.000 0.448 184 V N -1.891 118.114 119.914 0.153 0.000 2.490 184 V HA -0.221 3.896 4.120 -0.005 0.000 0.250 184 V C 1.711 177.946 176.094 0.235 0.000 1.061 184 V CA 2.597 64.989 62.300 0.154 0.000 1.064 184 V CB -0.777 31.060 31.823 0.023 0.000 0.670 184 V HN 0.409 nan 8.190 nan 0.000 0.461 185 D N 0.403 120.950 120.400 0.246 0.000 2.149 185 D HA -0.012 4.626 4.640 -0.005 0.000 0.201 185 D C 2.223 178.672 176.300 0.248 0.000 0.972 185 D CA 1.347 55.505 54.000 0.262 0.000 0.835 185 D CB -0.067 40.949 40.800 0.359 0.000 0.966 185 D HN 0.431 nan 8.370 nan 0.000 0.476 186 I N 0.449 121.185 120.570 0.276 0.000 2.226 186 I HA -0.228 3.939 4.170 -0.005 0.000 0.245 186 I C 2.421 178.689 176.117 0.251 0.000 1.100 186 I CA 0.757 62.197 61.300 0.234 0.000 1.374 186 I CB -1.065 37.071 38.000 0.226 0.000 1.057 186 I HN 0.283 nan 8.210 nan 0.000 0.413 187 W N 2.386 123.771 121.300 0.142 0.000 2.317 187 W HA -0.281 4.376 4.660 -0.005 0.000 0.318 187 W C 2.638 179.271 176.519 0.189 0.000 1.227 187 W CA 2.230 59.668 57.345 0.155 0.000 1.269 187 W CB -0.410 29.130 29.460 0.133 0.000 1.155 187 W HN 0.121 nan 8.180 nan 0.000 0.484 188 S N 1.353 117.300 115.700 0.412 0.000 2.365 188 S HA -0.234 4.233 4.470 -0.005 0.000 0.225 188 S C 1.946 176.657 174.600 0.184 0.000 1.039 188 S CA 1.796 60.200 58.200 0.340 0.000 1.033 188 S CB -0.893 62.463 63.200 0.260 0.000 0.887 188 S HN 0.288 nan 8.310 nan 0.000 0.447 189 L N 0.826 122.121 121.223 0.120 0.000 2.141 189 L HA -0.055 4.282 4.340 -0.005 0.000 0.209 189 L C 2.718 179.650 176.870 0.104 0.000 1.094 189 L CA 1.139 56.028 54.840 0.082 0.000 0.763 189 L CB -1.173 40.920 42.059 0.058 0.000 0.908 189 L HN 0.449 nan 8.230 nan 0.000 0.437 190 G N -0.783 108.046 108.800 0.049 0.000 2.402 190 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.216 190 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.216 190 G C 1.647 176.516 174.900 -0.052 0.000 1.162 190 G CA 0.809 45.912 45.100 0.004 0.000 0.777 190 G HN 0.370 nan 8.290 nan 0.000 0.539 191 C N 0.315 119.555 119.300 -0.100 0.000 2.413 191 C HA 0.015 4.472 4.460 -0.005 0.000 0.276 191 C C 2.837 177.894 174.990 0.112 0.000 1.248 191 C CA 0.538 59.536 59.018 -0.034 0.000 1.742 191 C CB -0.970 26.857 27.740 0.144 0.000 2.017 191 C HN 0.475 nan 8.230 nan 0.000 0.481 192 I N 0.001 120.688 120.570 0.196 0.000 2.226 192 I HA -0.191 3.976 4.170 -0.005 0.000 0.245 192 I C 2.428 178.676 176.117 0.220 0.000 1.100 192 I CA 1.343 62.757 61.300 0.190 0.000 1.374 192 I CB -0.553 37.508 38.000 0.103 0.000 1.057 192 I HN 0.243 nan 8.210 nan 0.000 0.413 193 F N 2.250 122.214 119.950 0.025 0.000 2.043 193 F HA -0.342 4.183 4.527 -0.005 0.000 0.297 193 F C 2.499 178.291 175.800 -0.013 0.000 1.118 193 F CA 1.621 59.631 58.000 0.016 0.000 1.202 193 F CB -1.082 37.896 39.000 -0.036 0.000 0.965 193 F HN 0.073 nan 8.300 nan 0.000 0.482 194 A N -0.229 122.507 122.820 -0.142 0.000 1.908 194 A HA -0.275 4.042 4.320 -0.005 0.000 0.218 194 A C 2.281 179.785 177.584 -0.134 0.000 1.181 194 A CA 1.886 53.748 52.037 -0.291 0.000 0.627 194 A CB -1.130 17.668 19.000 -0.336 0.000 0.818 194 A HN 0.615 nan 8.150 nan 0.000 0.445 195 E N -0.809 119.372 120.200 -0.032 0.000 2.110 195 E HA -0.169 4.178 4.350 -0.005 0.000 0.193 195 E C 2.030 178.678 176.600 0.078 0.000 0.988 195 E CA 1.189 57.604 56.400 0.026 0.000 0.804 195 E CB -0.185 29.582 29.700 0.112 0.000 0.745 195 E HN 0.667 nan 8.360 nan 0.000 0.458 196 M N -0.127 119.560 119.600 0.145 0.000 2.159 196 M HA -0.158 4.319 4.480 -0.005 0.000 0.263 196 M C 2.228 178.617 176.300 0.148 0.000 1.063 196 M CA 0.964 56.385 55.300 0.202 0.000 1.110 196 M CB 0.059 32.846 32.600 0.312 0.000 1.374 196 M HN 0.100 nan 8.290 nan 0.000 0.411 197 V N 0.002 119.969 119.914 0.088 0.000 2.295 197 V HA -0.228 3.889 4.120 -0.005 0.000 0.246 197 V C 2.434 178.524 176.094 -0.006 0.000 1.049 197 V CA 2.345 64.660 62.300 0.025 0.000 1.024 197 V CB -1.185 30.586 31.823 -0.087 0.000 0.648 197 V HN 0.632 nan 8.190 nan 0.000 0.447 198 T N -3.446 111.087 114.554 -0.034 0.000 3.044 198 T HA 0.103 4.450 4.350 -0.005 0.000 0.250 198 T C 1.103 175.788 174.700 -0.024 0.000 1.081 198 T CA 0.077 62.149 62.100 -0.047 0.000 1.040 198 T CB -0.098 68.717 68.868 -0.089 0.000 0.962 198 T HN 0.365 nan 8.240 nan 0.000 0.506 199 R N 0.759 121.262 120.500 0.005 0.000 3.741 199 R HA -0.152 4.185 4.340 -0.005 0.000 0.292 199 R C -0.567 175.737 176.300 0.008 0.000 1.176 199 R CA 0.759 56.871 56.100 0.019 0.000 0.794 199 R CB -1.694 28.611 30.300 0.007 0.000 1.213 199 R HN 0.577 nan 8.270 nan 0.000 0.494 200 R N -0.488 119.999 120.500 -0.021 0.000 2.686 200 R HA 0.638 4.976 4.340 -0.005 0.000 0.283 200 R C -0.488 175.761 176.300 -0.085 0.000 0.978 200 R CA -0.518 55.552 56.100 -0.050 0.000 0.897 200 R CB 1.679 31.924 30.300 -0.093 0.000 1.192 200 R HN 0.144 nan 8.270 nan 0.000 0.457 201 A N 2.364 125.121 122.820 -0.104 0.000 2.567 201 A HA -0.020 4.297 4.320 -0.005 0.000 0.240 201 A C 1.063 178.432 177.584 -0.359 0.000 1.053 201 A CA -0.180 51.739 52.037 -0.198 0.000 0.755 201 A CB 0.135 18.911 19.000 -0.373 0.000 0.978 201 A HN 0.781 nan 8.150 nan 0.000 0.507 202 L N 2.565 123.540 121.223 -0.413 0.000 2.027 202 L HA 0.129 4.466 4.340 -0.005 0.000 0.206 202 L C 0.242 176.614 176.870 -0.830 0.000 1.074 202 L CA 1.849 56.279 54.840 -0.683 0.000 0.745 202 L CB -0.300 41.226 42.059 -0.889 0.000 0.898 202 L HN 0.592 nan 8.230 nan 0.000 0.433 203 F N 1.204 120.968 119.950 -0.310 0.000 2.550 203 F HA 0.414 4.939 4.527 -0.005 0.000 0.348 203 F C -2.082 173.352 175.800 -0.610 0.000 1.219 203 F CA -2.657 55.156 58.000 -0.312 0.000 1.203 203 F CB 0.244 39.171 39.000 -0.122 0.000 1.436 203 F HN 0.016 nan 8.300 nan 0.000 0.541 204 P HA 0.139 nan 4.420 nan 0.000 0.220 204 P C 0.678 177.585 177.300 -0.655 0.000 1.806 204 P CA 0.155 62.316 63.100 -1.566 0.000 0.976 204 P CB 0.234 31.151 31.700 -1.304 0.000 1.952 205 G N 1.233 109.874 108.800 -0.265 0.000 2.491 205 G HA2 -0.029 3.929 3.960 -0.005 0.000 0.238 205 G HA3 -0.029 3.929 3.960 -0.005 0.000 0.238 205 G C 0.494 175.537 174.900 0.238 0.000 1.277 205 G CA -0.229 44.903 45.100 0.054 0.000 0.851 205 G HN 0.188 nan 8.290 nan 0.000 0.573 206 D N -0.873 119.600 120.400 0.122 0.000 2.346 206 D HA 0.103 4.740 4.640 -0.005 0.000 0.206 206 D C 1.273 177.616 176.300 0.071 0.000 1.001 206 D CA 1.165 55.237 54.000 0.120 0.000 0.871 206 D CB 0.516 41.354 40.800 0.063 0.000 0.943 206 D HN 0.511 nan 8.370 nan 0.000 0.518 207 S N -1.505 114.217 115.700 0.037 0.000 2.636 207 S HA 0.235 4.703 4.470 -0.005 0.000 0.266 207 S C 0.494 175.070 174.600 -0.041 0.000 1.147 207 S CA -0.782 57.411 58.200 -0.010 0.000 0.815 207 S CB 1.744 64.916 63.200 -0.046 0.000 1.119 207 S HN -0.188 nan 8.310 nan 0.000 0.470 208 E N -0.140 120.024 120.200 -0.061 0.000 2.077 208 E HA -0.091 4.256 4.350 -0.005 0.000 0.193 208 E C 1.643 178.142 176.600 -0.169 0.000 0.989 208 E CA 1.431 57.779 56.400 -0.086 0.000 0.800 208 E CB -0.238 29.424 29.700 -0.063 0.000 0.746 208 E HN 0.553 nan 8.360 nan 0.000 0.452 209 I N 1.389 121.820 120.570 -0.231 0.000 2.252 209 I HA -0.230 3.937 4.170 -0.005 0.000 0.245 209 I C 1.865 177.638 176.117 -0.574 0.000 1.102 209 I CA 1.532 62.563 61.300 -0.448 0.000 1.385 209 I CB -0.084 37.625 38.000 -0.485 0.000 1.064 209 I HN -0.019 nan 8.210 nan 0.000 0.414 210 D N -0.496 119.705 120.400 -0.333 0.000 2.117 210 D HA -0.275 4.362 4.640 -0.005 0.000 0.197 210 D C 2.147 178.382 176.300 -0.108 0.000 0.987 210 D CA 1.291 55.178 54.000 -0.188 0.000 0.829 210 D CB -0.092 40.663 40.800 -0.076 0.000 0.961 210 D HN 0.348 nan 8.370 nan 0.000 0.460 211 Q N -0.009 119.725 119.800 -0.110 0.000 2.030 211 Q HA -0.104 4.233 4.340 -0.005 0.000 0.204 211 Q C 2.259 178.139 176.000 -0.201 0.000 0.986 211 Q CA 1.468 57.213 55.803 -0.097 0.000 0.843 211 Q CB -0.562 28.140 28.738 -0.059 0.000 0.904 211 Q HN 0.411 nan 8.270 nan 0.000 0.420 212 L N -0.709 120.349 121.223 -0.274 0.000 2.042 212 L HA -0.176 4.161 4.340 -0.005 0.000 0.210 212 L C 2.141 178.788 176.870 -0.371 0.000 1.076 212 L CA 0.952 55.504 54.840 -0.481 0.000 0.749 212 L CB -0.444 41.348 42.059 -0.446 0.000 0.893 212 L HN 0.262 nan 8.230 nan 0.000 0.432 213 F N 0.256 120.051 119.950 -0.258 0.000 2.134 213 F HA -0.183 4.341 4.527 -0.005 0.000 0.299 213 F C 2.692 178.466 175.800 -0.043 0.000 1.097 213 F CA 1.173 59.138 58.000 -0.059 0.000 1.264 213 F CB -0.942 38.063 39.000 0.009 0.000 1.001 213 F HN 0.004 nan 8.300 nan 0.000 0.479 214 R N -0.068 120.502 120.500 0.115 0.000 2.120 214 R HA -0.139 4.198 4.340 -0.005 0.000 0.234 214 R C 2.230 178.535 176.300 0.007 0.000 1.123 214 R CA 1.378 57.538 56.100 0.101 0.000 0.975 214 R CB -0.453 29.922 30.300 0.125 0.000 0.866 214 R HN 0.294 nan 8.270 nan 0.000 0.446 215 I N -0.416 119.970 120.570 -0.307 0.000 2.333 215 I HA -0.207 3.960 4.170 -0.005 0.000 0.246 215 I C 1.628 177.802 176.117 0.094 0.000 1.106 215 I CA 0.874 61.890 61.300 -0.473 0.000 1.411 215 I CB -0.163 37.520 38.000 -0.528 0.000 1.082 215 I HN 0.004 nan 8.210 nan 0.000 0.420 216 F N 1.841 121.840 119.950 0.082 0.000 2.102 216 F HA -0.216 4.309 4.527 -0.005 0.000 0.298 216 F C 2.699 178.533 175.800 0.058 0.000 1.105 216 F CA 1.588 59.632 58.000 0.074 0.000 1.239 216 F CB -1.095 37.892 39.000 -0.021 0.000 0.991 216 F HN 0.131 nan 8.300 nan 0.000 0.474 217 R N -0.752 119.883 120.500 0.225 0.000 2.090 217 R HA -0.050 4.287 4.340 -0.005 0.000 0.228 217 R C 1.833 178.187 176.300 0.090 0.000 1.110 217 R CA 1.809 57.977 56.100 0.113 0.000 0.973 217 R CB -1.864 28.478 30.300 0.070 0.000 0.869 217 R HN 0.055 nan 8.270 nan 0.000 0.440 218 T N 0.868 115.506 114.554 0.139 0.000 2.777 218 T HA 0.116 4.464 4.350 -0.005 0.000 0.266 218 T C 1.455 176.127 174.700 -0.047 0.000 1.040 218 T CA 1.311 63.463 62.100 0.087 0.000 1.141 218 T CB -0.040 69.001 68.868 0.289 0.000 0.868 218 T HN 0.148 nan 8.240 nan 0.000 0.444 219 L N -0.392 120.865 121.223 0.057 0.000 2.664 219 L HA 0.434 4.771 4.340 -0.005 0.000 0.233 219 L C 0.868 177.816 176.870 0.131 0.000 1.113 219 L CA -0.267 54.542 54.840 -0.053 0.000 0.896 219 L CB 0.504 42.509 42.059 -0.091 0.000 1.163 219 L HN 0.349 nan 8.230 nan 0.000 0.497 220 G N 0.636 109.564 108.800 0.213 0.000 3.305 220 G HA2 -0.095 3.862 3.960 -0.005 0.000 0.649 220 G HA3 -0.095 3.862 3.960 -0.005 0.000 0.649 220 G C -0.287 174.681 174.900 0.112 0.000 1.255 220 G CA -0.698 44.498 45.100 0.160 0.000 1.137 220 G HN -0.100 nan 8.290 nan 0.000 0.535 249 S N 0.235 115.996 115.700 0.102 0.000 2.555 249 S HA -0.012 4.455 4.470 -0.005 0.000 0.230 249 S C 1.418 176.009 174.600 -0.015 0.000 0.978 249 S CA 0.811 59.026 58.200 0.025 0.000 0.934 249 S CB -0.225 62.990 63.200 0.025 0.000 0.766 249 S HN 0.412 nan 8.310 nan 0.000 0.533 250 K N 0.920 121.303 120.400 -0.028 0.000 2.128 250 K HA 0.170 4.487 4.320 -0.005 0.000 0.202 250 K C 1.893 178.450 176.600 -0.071 0.000 1.050 250 K CA 0.978 57.236 56.287 -0.048 0.000 0.966 250 K CB -0.248 32.222 32.500 -0.050 0.000 0.759 250 K HN 0.244 nan 8.250 nan 0.000 0.454 251 V N 1.173 121.030 119.914 -0.095 0.000 2.548 251 V HA -0.064 4.053 4.120 -0.005 0.000 0.249 251 V C 0.971 176.982 176.094 -0.139 0.000 1.055 251 V CA 0.892 63.116 62.300 -0.126 0.000 1.065 251 V CB -0.038 31.688 31.823 -0.162 0.000 0.681 251 V HN -0.011 nan 8.190 nan 0.000 0.462 252 V N 0.863 120.702 119.914 -0.124 0.000 2.313 252 V HA 0.275 4.392 4.120 -0.005 0.000 0.262 252 V C -1.713 174.320 176.094 -0.102 0.000 1.011 252 V CA -1.055 61.160 62.300 -0.143 0.000 0.858 252 V CB 0.701 32.397 31.823 -0.212 0.000 1.104 252 V HN 0.284 nan 8.190 nan 0.000 0.456 253 P HA -0.063 nan 4.420 nan 0.000 0.214 253 P C -1.211 176.064 177.300 -0.043 0.000 1.163 253 P CA 1.609 64.678 63.100 -0.052 0.000 0.889 253 P CB -0.835 30.838 31.700 -0.045 0.000 0.790 254 P HA 0.015 nan 4.420 nan 0.000 0.239 254 P C -0.006 177.288 177.300 -0.011 0.000 1.184 254 P CA 0.406 63.493 63.100 -0.021 0.000 0.760 254 P CB -0.167 31.524 31.700 -0.014 0.000 0.884 255 L N 1.415 122.613 121.223 -0.042 0.000 2.276 255 L HA 0.209 4.546 4.340 -0.005 0.000 0.286 255 L C 0.430 177.294 176.870 -0.010 0.000 1.061 255 L CA -0.969 53.846 54.840 -0.041 0.000 0.807 255 L CB 0.273 42.232 42.059 -0.167 0.000 1.177 255 L HN -0.061 nan 8.230 nan 0.000 0.429 256 D N 1.660 122.091 120.400 0.052 0.000 2.369 256 D HA -0.034 4.603 4.640 -0.005 0.000 0.241 256 D C 0.878 177.201 176.300 0.038 0.000 1.271 256 D CA -0.093 53.944 54.000 0.062 0.000 0.942 256 D CB 0.423 41.291 40.800 0.113 0.000 1.129 256 D HN 0.661 nan 8.370 nan 0.000 0.476 257 E N -0.497 119.728 120.200 0.042 0.000 2.085 257 E HA -0.285 4.062 4.350 -0.005 0.000 0.194 257 E C 1.034 177.659 176.600 0.042 0.000 0.994 257 E CA 1.531 57.947 56.400 0.027 0.000 0.801 257 E CB -0.009 29.709 29.700 0.029 0.000 0.743 257 E HN 0.471 nan 8.360 nan 0.000 0.453 258 D N -0.634 119.833 120.400 0.112 0.000 2.123 258 D HA -0.076 4.561 4.640 -0.005 0.000 0.200 258 D C 1.840 178.183 176.300 0.071 0.000 0.976 258 D CA 1.168 55.293 54.000 0.208 0.000 0.831 258 D CB -0.660 40.325 40.800 0.309 0.000 0.974 258 D HN 0.341 nan 8.370 nan 0.000 0.469 259 G N 0.950 109.719 108.800 -0.052 0.000 2.491 259 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.218 259 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.218 259 G C 1.789 176.493 174.900 -0.327 0.000 1.180 259 G CA 0.754 45.561 45.100 -0.489 0.000 0.774 259 G HN 0.215 nan 8.290 nan 0.000 0.562 260 R N -0.019 120.353 120.500 -0.214 0.000 2.105 260 R HA -0.058 4.279 4.340 -0.005 0.000 0.239 260 R C 2.994 179.133 176.300 -0.269 0.000 1.135 260 R CA 1.474 57.441 56.100 -0.222 0.000 0.967 260 R CB -0.326 29.893 30.300 -0.134 0.000 0.861 260 R HN 0.440 nan 8.270 nan 0.000 0.442 261 S N 0.339 115.936 115.700 -0.172 0.000 2.355 261 S HA -0.120 4.348 4.470 -0.005 0.000 0.222 261 S C 1.850 176.358 174.600 -0.153 0.000 1.031 261 S CA 1.092 59.224 58.200 -0.114 0.000 0.993 261 S CB -0.209 63.047 63.200 0.092 0.000 0.859 261 S HN 0.265 nan 8.310 nan 0.000 0.453 262 L N 1.450 122.456 121.223 -0.360 0.000 2.017 262 L HA 0.075 4.412 4.340 -0.005 0.000 0.208 262 L C 2.223 178.971 176.870 -0.202 0.000 1.073 262 L CA 1.853 56.367 54.840 -0.543 0.000 0.745 262 L CB -1.082 40.419 42.059 -0.931 0.000 0.894 262 L HN 0.461 nan 8.230 nan 0.000 0.432 263 L N -0.296 120.845 121.223 -0.136 0.000 2.012 263 L HA -0.214 4.124 4.340 -0.005 0.000 0.210 263 L C 2.805 179.594 176.870 -0.136 0.000 1.073 263 L CA 2.270 57.052 54.840 -0.097 0.000 0.748 263 L CB -1.061 40.814 42.059 -0.306 0.000 0.891 263 L HN 0.638 nan 8.230 nan 0.000 0.431 264 S N -1.493 114.044 115.700 -0.272 0.000 2.400 264 S HA -0.281 4.187 4.470 -0.005 0.000 0.232 264 S C 1.868 176.392 174.600 -0.126 0.000 1.025 264 S CA 1.509 59.490 58.200 -0.364 0.000 0.993 264 S CB -0.645 62.013 63.200 -0.904 0.000 0.808 264 S HN 0.720 nan 8.310 nan 0.000 0.478 265 Q N 0.110 119.873 119.800 -0.061 0.000 2.212 265 Q HA 0.219 4.557 4.340 -0.005 0.000 0.199 265 Q C 2.235 178.305 176.000 0.116 0.000 0.950 265 Q CA 1.126 56.972 55.803 0.072 0.000 0.863 265 Q CB -0.243 28.541 28.738 0.077 0.000 0.944 265 Q HN 0.617 nan 8.270 nan 0.000 0.465 266 M N -0.019 119.617 119.600 0.059 0.000 2.319 266 M HA -0.063 4.414 4.480 -0.005 0.000 0.265 266 M C 1.017 177.355 176.300 0.064 0.000 1.068 266 M CA 1.086 56.434 55.300 0.079 0.000 1.118 266 M CB 0.305 32.938 32.600 0.055 0.000 1.395 266 M HN 0.118 nan 8.290 nan 0.000 0.435 267 L N -1.060 120.158 121.223 -0.008 0.000 2.928 267 L HA 0.186 4.523 4.340 -0.005 0.000 0.246 267 L C 0.185 177.162 176.870 0.178 0.000 1.239 267 L CA -0.429 54.336 54.840 -0.126 0.000 1.035 267 L CB -0.671 41.191 42.059 -0.328 0.000 1.360 267 L HN 0.183 nan 8.230 nan 0.000 0.529 268 H N -1.249 117.931 119.070 0.183 0.000 2.848 268 H HA -0.046 4.507 4.556 -0.005 0.000 0.341 268 H C 0.730 176.224 175.328 0.277 0.000 1.060 268 H CA 0.192 56.346 56.048 0.176 0.000 1.444 268 H CB 0.764 30.624 29.762 0.164 0.000 1.446 268 H HN 0.066 nan 8.280 nan 0.000 0.583 269 Y N 1.185 121.777 120.300 0.487 0.000 2.181 269 Y HA -0.190 4.357 4.550 -0.005 0.000 0.288 269 Y C 1.321 177.403 175.900 0.305 0.000 1.146 269 Y CA 1.385 59.698 58.100 0.356 0.000 1.164 269 Y CB -0.118 38.497 38.460 0.258 0.000 0.982 269 Y HN 0.647 nan 8.280 nan 0.000 0.515 270 D N 0.304 121.057 120.400 0.588 0.000 2.325 270 D HA 0.065 4.702 4.640 -0.005 0.000 0.251 270 D C -1.966 174.408 176.300 0.123 0.000 1.196 270 D CA -2.073 52.079 54.000 0.253 0.000 0.866 270 D CB 1.421 42.303 40.800 0.137 0.000 1.101 270 D HN 0.028 nan 8.370 nan 0.000 0.476 271 P HA -0.076 nan 4.420 nan 0.000 0.220 271 P C 0.860 178.181 177.300 0.035 0.000 1.148 271 P CA 0.689 63.842 63.100 0.089 0.000 0.803 271 P CB 0.361 32.109 31.700 0.082 0.000 0.782 272 N N -0.332 118.372 118.700 0.008 0.000 2.309 272 N HA -0.089 4.648 4.740 -0.005 0.000 0.182 272 N C 1.369 176.843 175.510 -0.061 0.000 1.018 272 N CA 1.113 54.153 53.050 -0.017 0.000 0.876 272 N CB -0.226 38.256 38.487 -0.010 0.000 0.972 272 N HN 0.292 nan 8.380 nan 0.000 0.434 273 K N 0.280 120.583 120.400 -0.161 0.000 2.334 273 K HA 0.116 4.434 4.320 -0.005 0.000 0.195 273 K C 0.770 177.217 176.600 -0.255 0.000 1.045 273 K CA -0.276 55.817 56.287 -0.323 0.000 1.004 273 K CB 0.511 32.564 32.500 -0.744 0.000 0.837 273 K HN 0.020 nan 8.250 nan 0.000 0.510 274 R N 1.867 122.305 120.500 -0.103 0.000 2.638 274 R HA 0.029 4.366 4.340 -0.005 0.000 0.268 274 R C -0.082 176.273 176.300 0.093 0.000 1.006 274 R CA 0.034 56.192 56.100 0.096 0.000 1.088 274 R CB 0.220 30.633 30.300 0.188 0.000 0.950 274 R HN 0.095 nan 8.270 nan 0.000 0.419 275 I N 2.851 123.498 120.570 0.129 0.000 2.754 275 I HA -0.062 4.106 4.170 -0.005 0.000 0.285 275 I C 0.353 176.548 176.117 0.129 0.000 1.166 275 I CA 0.467 61.842 61.300 0.124 0.000 1.417 275 I CB 0.826 38.908 38.000 0.136 0.000 1.382 275 I HN 0.816 nan 8.210 nan 0.000 0.588 276 S N 5.569 121.343 115.700 0.123 0.000 2.652 276 S HA 0.416 4.883 4.470 -0.005 0.000 0.270 276 S C 0.968 175.657 174.600 0.150 0.000 1.243 276 S CA -0.186 58.098 58.200 0.138 0.000 0.999 276 S CB 1.708 64.980 63.200 0.120 0.000 0.973 276 S HN 0.782 nan 8.310 nan 0.000 0.544 277 A N 1.466 124.386 122.820 0.168 0.000 1.933 277 A HA -0.066 4.251 4.320 -0.005 0.000 0.218 277 A C 2.191 179.829 177.584 0.089 0.000 1.175 277 A CA 1.563 53.669 52.037 0.114 0.000 0.628 277 A CB -0.825 18.220 19.000 0.076 0.000 0.814 277 A HN 0.910 nan 8.150 nan 0.000 0.444 278 K N -0.434 120.027 120.400 0.102 0.000 2.026 278 K HA -0.094 4.223 4.320 -0.005 0.000 0.208 278 K C 2.214 178.879 176.600 0.109 0.000 1.048 278 K CA 1.196 57.535 56.287 0.087 0.000 0.929 278 K CB -0.297 32.256 32.500 0.087 0.000 0.713 278 K HN 0.392 nan 8.250 nan 0.000 0.439 279 A N 0.841 123.735 122.820 0.124 0.000 1.969 279 A HA -0.068 4.250 4.320 -0.005 0.000 0.218 279 A C 2.199 179.904 177.584 0.201 0.000 1.169 279 A CA 1.720 53.843 52.037 0.144 0.000 0.635 279 A CB -0.499 18.578 19.000 0.129 0.000 0.810 279 A HN 0.447 nan 8.150 nan 0.000 0.445 280 A N -0.342 122.603 122.820 0.209 0.000 2.015 280 A HA 0.065 4.382 4.320 -0.005 0.000 0.219 280 A C 2.019 179.863 177.584 0.432 0.000 1.163 280 A CA 1.211 53.424 52.037 0.293 0.000 0.646 280 A CB -0.494 18.643 19.000 0.229 0.000 0.806 280 A HN 0.464 nan 8.150 nan 0.000 0.448 281 L N -0.992 120.392 121.223 0.268 0.000 2.275 281 L HA -0.107 4.230 4.340 -0.005 0.000 0.215 281 L C 2.716 179.833 176.870 0.411 0.000 1.119 281 L CA 0.827 55.818 54.840 0.252 0.000 0.790 281 L CB -0.255 41.812 42.059 0.014 0.000 0.919 281 L HN 0.412 nan 8.230 nan 0.000 0.443 282 A N -2.205 120.810 122.820 0.325 0.000 2.218 282 A HA -0.069 4.248 4.320 -0.005 0.000 0.209 282 A C 1.029 178.786 177.584 0.288 0.000 1.168 282 A CA -0.063 52.135 52.037 0.268 0.000 0.804 282 A CB -0.565 18.539 19.000 0.173 0.000 0.834 282 A HN 0.308 nan 8.150 nan 0.000 0.482 283 H N 1.248 120.496 119.070 0.296 0.000 3.001 283 H HA 0.036 4.589 4.556 -0.005 0.000 0.334 283 H C -1.459 173.973 175.328 0.173 0.000 1.034 283 H CA -0.801 55.375 56.048 0.214 0.000 1.420 283 H CB 1.100 30.980 29.762 0.197 0.000 1.405 283 H HN 0.099 nan 8.280 nan 0.000 0.593 284 P HA -0.207 nan 4.420 nan 0.000 0.220 284 P C 1.518 178.883 177.300 0.110 0.000 1.144 284 P CA 0.836 63.924 63.100 -0.020 0.000 0.800 284 P CB -0.238 31.384 31.700 -0.131 0.000 0.772 285 F N 0.399 120.424 119.950 0.124 0.000 2.202 285 F HA -0.161 4.363 4.527 -0.005 0.000 0.301 285 F C 1.549 177.169 175.800 -0.301 0.000 1.082 285 F CA 1.433 59.341 58.000 -0.154 0.000 1.313 285 F CB -0.688 38.067 39.000 -0.410 0.000 1.024 285 F HN -0.240 nan 8.300 nan 0.000 0.495 286 F N 0.813 120.764 119.950 0.001 0.000 2.765 286 F HA 0.068 4.593 4.527 -0.004 0.000 0.302 286 F C 2.293 177.923 175.800 -0.284 0.000 1.111 286 F CA 0.385 58.230 58.000 -0.259 0.000 1.359 286 F CB -1.232 37.670 39.000 -0.162 0.000 1.097 286 F HN 0.156 nan 8.300 nan 0.000 0.577 287 Q N 0.903 120.682 119.800 -0.034 0.000 2.133 287 Q HA -0.242 4.095 4.340 -0.005 0.000 0.208 287 Q C 0.520 176.458 176.000 -0.104 0.000 0.991 287 Q CA 2.165 57.937 55.803 -0.051 0.000 0.867 287 Q CB -0.735 27.983 28.738 -0.033 0.000 0.911 287 Q HN 0.417 nan 8.270 nan 0.000 0.417 288 D N 0.521 120.832 120.400 -0.147 0.000 2.525 288 D HA 0.117 4.754 4.640 -0.005 0.000 0.229 288 D C -0.140 176.051 176.300 -0.181 0.000 1.202 288 D CA -0.505 53.408 54.000 -0.144 0.000 0.828 288 D CB 0.206 40.931 40.800 -0.125 0.000 1.008 288 D HN 0.134 nan 8.370 nan 0.000 0.493 289 V N 1.484 121.254 119.914 -0.241 0.000 2.655 289 V HA 0.340 4.457 4.120 -0.005 0.000 0.300 289 V C 0.532 176.509 176.094 -0.195 0.000 1.044 289 V CA 0.563 62.699 62.300 -0.274 0.000 1.095 289 V CB 0.826 32.342 31.823 -0.512 0.000 0.952 289 V HN 0.588 nan 8.190 nan 0.000 0.485 290 T N 3.301 117.775 114.554 -0.132 0.000 2.762 290 T HA 0.500 4.847 4.350 -0.005 0.000 0.272 290 T C -0.376 174.295 174.700 -0.049 0.000 0.982 290 T CA -0.828 61.224 62.100 -0.080 0.000 1.013 290 T CB 1.523 70.353 68.868 -0.065 0.000 1.309 290 T HN 0.596 nan 8.240 nan 0.000 0.572 291 K N 2.164 122.547 120.400 -0.029 0.000 2.679 291 K HA 0.363 4.681 4.320 -0.005 0.000 0.188 291 K C -2.438 174.145 176.600 -0.027 0.000 1.055 291 K CA -1.807 54.472 56.287 -0.013 0.000 1.006 291 K CB 0.468 32.975 32.500 0.012 0.000 1.317 291 K HN 0.494 nan 8.250 nan 0.000 0.584 292 P HA 0.067 nan 4.420 nan 0.000 0.274 292 P C -0.316 176.956 177.300 -0.047 0.000 1.246 292 P CA -0.517 62.557 63.100 -0.043 0.000 0.795 292 P CB 1.026 32.697 31.700 -0.048 0.000 1.006 293 V N 3.485 123.387 119.914 -0.021 0.000 2.546 293 V HA 0.215 4.332 4.120 -0.005 0.000 0.284 293 V C -1.697 174.393 176.094 -0.005 0.000 1.050 293 V CA -1.374 60.916 62.300 -0.017 0.000 0.981 293 V CB 0.635 32.456 31.823 -0.003 0.000 0.990 293 V HN 0.655 nan 8.190 nan 0.000 0.474 294 P HA 0.146 nan 4.420 nan 0.000 0.271 294 P C -0.696 176.635 177.300 0.051 0.000 1.216 294 P CA -0.289 62.777 63.100 -0.056 0.000 0.776 294 P CB 0.171 31.701 31.700 -0.285 0.000 0.881 295 H N 1.494 120.696 119.070 0.220 0.000 3.356 295 H HA 0.382 4.935 4.556 -0.005 0.000 0.260 295 H C 0.084 175.540 175.328 0.214 0.000 1.570 295 H CA -0.427 55.722 56.048 0.169 0.000 1.547 295 H CB -1.042 28.799 29.762 0.131 0.000 1.774 295 H HN 0.200 nan 8.280 nan 0.000 0.542 296 L N 0.000 121.295 121.223 0.119 0.000 2.949 296 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 296 L CA 0.000 54.897 54.840 0.095 0.000 0.813 296 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502