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 1j4x_1_A DATA FIRST_RESID 8 DATA SEQUENCE SVQDLNDLLS DGSGCYSLPS QPCNEVTPRI YVGNASVAQD IPKLQKLGIT DATA SEQUENCE HVLNAAEGRS FMHVNTNANF YKDSGITYLG IKANDTQEFN LSAYFERAAD DATA SEQUENCE FIDQALAQKN GRVLVHSREG YSRSPTLVIA YLMMRQKMDV KSALSIVRQN DATA SEQUENCE REIGPNDGFL AQLCQLNDRL AKEGKLKP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.614 174.600 0.023 0.000 1.055 8 S CA 0.000 58.212 58.200 0.020 0.000 1.107 8 S CB 0.000 63.212 63.200 0.019 0.000 0.593 9 V N 3.413 123.346 119.914 0.032 0.000 2.720 9 V HA -0.106 4.016 4.120 0.003 0.000 0.256 9 V C 2.370 178.482 176.094 0.030 0.000 1.082 9 V CA 1.744 64.067 62.300 0.037 0.000 1.101 9 V CB -0.366 31.487 31.823 0.051 0.000 0.693 9 V HN 0.718 nan 8.190 nan 0.000 0.479 10 Q N -0.618 119.199 119.800 0.029 0.000 2.083 10 Q HA -0.179 4.162 4.340 0.003 0.000 0.198 10 Q C 2.063 178.070 176.000 0.012 0.000 0.969 10 Q CA 1.431 57.251 55.803 0.028 0.000 0.838 10 Q CB -0.447 28.309 28.738 0.030 0.000 0.900 10 Q HN 0.582 nan 8.270 nan 0.000 0.436 11 D N 0.412 120.817 120.400 0.008 0.000 2.158 11 D HA -0.141 4.501 4.640 0.003 0.000 0.197 11 D C 1.979 178.270 176.300 -0.016 0.000 0.995 11 D CA 0.852 54.851 54.000 -0.002 0.000 0.846 11 D CB -0.075 40.725 40.800 0.001 0.000 0.941 11 D HN 0.214 nan 8.370 nan 0.000 0.456 12 L N 0.226 121.440 121.223 -0.015 0.000 2.109 12 L HA -0.084 4.258 4.340 0.003 0.000 0.207 12 L C 1.999 178.817 176.870 -0.086 0.000 1.086 12 L CA 0.665 55.483 54.840 -0.038 0.000 0.760 12 L CB -0.558 41.491 42.059 -0.017 0.000 0.910 12 L HN -0.021 nan 8.230 nan 0.000 0.437 13 N N 0.603 119.260 118.700 -0.070 0.000 2.094 13 N HA -0.198 4.544 4.740 0.003 0.000 0.191 13 N C 1.450 176.851 175.510 -0.182 0.000 1.023 13 N CA 1.474 54.443 53.050 -0.134 0.000 0.857 13 N CB -0.298 38.204 38.487 0.024 0.000 1.013 13 N HN 0.355 nan 8.380 nan 0.000 0.426 14 D N 0.396 120.749 120.400 -0.078 0.000 2.183 14 D HA -0.035 4.607 4.640 0.003 0.000 0.203 14 D C 2.053 178.305 176.300 -0.080 0.000 0.969 14 D CA 0.267 54.234 54.000 -0.055 0.000 0.842 14 D CB 0.056 40.847 40.800 -0.015 0.000 0.957 14 D HN 0.254 nan 8.370 nan 0.000 0.484 15 L N 0.488 121.656 121.223 -0.090 0.000 2.056 15 L HA -0.116 4.226 4.340 0.003 0.000 0.207 15 L C 2.466 179.262 176.870 -0.122 0.000 1.078 15 L CA 0.765 55.555 54.840 -0.084 0.000 0.749 15 L CB -0.259 41.755 42.059 -0.076 0.000 0.901 15 L HN 0.040 nan 8.230 nan 0.000 0.433 16 L N -1.081 120.019 121.223 -0.205 0.000 2.313 16 L HA -0.042 4.300 4.340 0.003 0.000 0.214 16 L C 1.731 178.412 176.870 -0.314 0.000 1.119 16 L CA 0.013 54.673 54.840 -0.299 0.000 0.809 16 L CB -0.275 41.509 42.059 -0.459 0.000 0.933 16 L HN 0.282 nan 8.230 nan 0.000 0.449 17 S N -0.377 115.163 115.700 -0.267 0.000 2.552 17 S HA 0.143 4.614 4.470 0.003 0.000 0.271 17 S C 0.229 174.837 174.600 0.013 0.000 1.168 17 S CA -0.301 57.868 58.200 -0.052 0.000 1.026 17 S CB 0.594 63.864 63.200 0.116 0.000 1.120 17 S HN 0.285 nan 8.310 nan 0.000 0.514 18 D N -1.930 118.512 120.400 0.070 0.000 2.895 18 D HA 0.458 5.100 4.640 0.003 0.000 0.350 18 D C 0.604 176.933 176.300 0.049 0.000 1.389 18 D CA 0.036 54.065 54.000 0.049 0.000 0.812 18 D CB 0.079 40.911 40.800 0.054 0.000 1.164 18 D HN 0.783 nan 8.370 nan 0.000 0.455 19 G N -0.490 108.338 108.800 0.048 0.000 3.154 19 G HA2 0.109 4.070 3.960 0.003 0.000 0.114 19 G HA3 0.109 4.070 3.960 0.003 0.000 0.114 19 G C -0.497 174.435 174.900 0.053 0.000 2.421 19 G CA 0.073 45.199 45.100 0.043 0.000 1.271 19 G HN 0.670 nan 8.290 nan 0.000 0.371 20 S N -0.336 115.410 115.700 0.076 0.000 2.511 20 S HA 0.592 5.063 4.470 0.003 0.000 0.283 20 S C 0.556 175.222 174.600 0.110 0.000 1.078 20 S CA 1.244 59.500 58.200 0.093 0.000 0.994 20 S CB 0.502 63.739 63.200 0.063 0.000 1.171 20 S HN 2.532 nan 8.310 nan 0.000 0.444 21 G N 2.694 111.606 108.800 0.187 0.000 2.493 21 G HA2 -0.202 3.759 3.960 0.003 0.000 0.206 21 G HA3 -0.202 3.759 3.960 0.003 0.000 0.206 21 G C 0.313 175.297 174.900 0.139 0.000 1.109 21 G CA 0.050 45.229 45.100 0.132 0.000 0.689 21 G HN 1.035 nan 8.290 nan 0.000 0.516 22 C N 3.484 122.900 119.300 0.194 0.000 2.225 22 C HA 0.735 5.197 4.460 0.003 0.000 0.328 22 C C 0.335 175.550 174.990 0.374 0.000 1.187 22 C CA -1.263 57.872 59.018 0.196 0.000 1.665 22 C CB -1.706 26.097 27.740 0.105 0.000 2.253 22 C HN 0.316 nan 8.230 nan 0.000 0.497 23 Y N 1.831 122.169 120.300 0.063 0.000 2.282 23 Y HA 0.562 5.116 4.550 0.007 0.000 0.335 23 Y C 0.870 176.831 175.900 0.103 0.000 1.335 23 Y CA -0.859 57.294 58.100 0.087 0.000 1.529 23 Y CB 0.354 38.893 38.460 0.131 0.000 1.429 23 Y HN 0.560 nan 8.280 nan 0.000 0.563 24 S N -0.081 115.796 115.700 0.295 0.000 2.667 24 S HA 0.852 5.323 4.470 0.003 0.000 0.292 24 S C -1.588 173.193 174.600 0.301 0.000 1.126 24 S CA -0.713 57.616 58.200 0.215 0.000 0.881 24 S CB 0.976 64.257 63.200 0.135 0.000 1.132 24 S HN 0.385 nan 8.310 nan 0.000 0.492 25 L N 1.283 122.647 121.223 0.235 0.000 2.342 25 L HA 0.611 4.953 4.340 0.003 0.000 0.271 25 L C -2.557 174.440 176.870 0.212 0.000 1.008 25 L CA -2.283 52.739 54.840 0.303 0.000 0.818 25 L CB 0.787 42.925 42.059 0.130 0.000 1.296 25 L HN 0.441 nan 8.230 nan 0.000 0.427 26 P HA -0.056 nan 4.420 nan 0.000 0.255 26 P C 0.314 177.677 177.300 0.105 0.000 1.151 26 P CA 0.462 63.658 63.100 0.160 0.000 0.767 26 P CB 0.291 32.099 31.700 0.180 0.000 0.736 27 S N 2.369 118.119 115.700 0.083 0.000 2.515 27 S HA -0.089 4.383 4.470 0.003 0.000 0.231 27 S C 0.716 175.351 174.600 0.058 0.000 0.987 27 S CA 0.279 58.516 58.200 0.063 0.000 0.936 27 S CB -0.537 62.695 63.200 0.052 0.000 0.766 27 S HN 0.692 nan 8.310 nan 0.000 0.528 28 Q N -0.762 119.078 119.800 0.067 0.000 2.527 28 Q HA 0.299 4.640 4.340 0.003 0.000 0.280 28 Q C -3.067 172.977 176.000 0.073 0.000 0.977 28 Q CA -1.775 54.065 55.803 0.062 0.000 0.837 28 Q CB 0.981 29.750 28.738 0.052 0.000 1.454 28 Q HN -0.038 nan 8.270 nan 0.000 0.387 29 P HA 0.001 nan 4.420 nan 0.000 0.236 29 P C 0.021 177.368 177.300 0.079 0.000 1.172 29 P CA 0.621 63.765 63.100 0.074 0.000 0.759 29 P CB 0.033 31.768 31.700 0.058 0.000 0.843 30 C N -0.513 118.836 119.300 0.082 0.000 3.247 30 C HA 0.552 5.014 4.460 0.003 0.000 0.375 30 C C -1.952 173.114 174.990 0.128 0.000 1.102 30 C CA -0.503 58.574 59.018 0.099 0.000 1.227 30 C CB 0.244 28.014 27.740 0.049 0.000 1.586 30 C HN 0.204 nan 8.230 nan 0.000 0.544 31 N N 2.338 121.146 118.700 0.180 0.000 2.521 31 N HA 0.289 5.031 4.740 0.003 0.000 0.269 31 N C -1.963 173.659 175.510 0.186 0.000 1.079 31 N CA -0.482 52.667 53.050 0.164 0.000 0.980 31 N CB 1.638 40.176 38.487 0.085 0.000 1.667 31 N HN 0.836 nan 8.380 nan 0.000 0.498 32 E N 1.659 121.925 120.200 0.109 0.000 2.166 32 E HA 0.122 4.474 4.350 0.003 0.000 0.279 32 E C 0.764 177.259 176.600 -0.176 0.000 1.095 32 E CA -0.470 55.710 56.400 -0.367 0.000 0.888 32 E CB 0.798 30.049 29.700 -0.747 0.000 1.041 32 E HN 0.535 nan 8.360 nan 0.000 0.414 33 V N 1.721 121.556 119.914 -0.132 0.000 3.235 33 V HA 0.138 4.260 4.120 0.003 0.000 0.259 33 V C 0.478 176.514 176.094 -0.096 0.000 1.133 33 V CA 1.139 63.390 62.300 -0.081 0.000 1.128 33 V CB -0.094 31.703 31.823 -0.043 0.000 0.757 33 V HN 0.677 nan 8.190 nan 0.000 0.469 34 T N -2.670 111.801 114.554 -0.139 0.000 3.012 34 T HA 0.529 4.880 4.350 0.003 0.000 0.330 34 T C -3.424 171.174 174.700 -0.170 0.000 1.321 34 T CA -1.546 60.486 62.100 -0.112 0.000 1.067 34 T CB 1.552 70.386 68.868 -0.058 0.000 1.235 34 T HN 0.079 nan 8.240 nan 0.000 0.479 35 P HA 0.011 nan 4.420 nan 0.000 0.255 35 P C 0.756 177.959 177.300 -0.162 0.000 1.141 35 P CA 0.682 63.696 63.100 -0.144 0.000 0.767 35 P CB 0.003 31.654 31.700 -0.083 0.000 0.726 36 R N 0.792 121.159 120.500 -0.222 0.000 3.606 36 R HA -0.200 4.142 4.340 0.003 0.000 0.439 36 R C 0.159 176.328 176.300 -0.219 0.000 0.585 36 R CA 1.007 56.999 56.100 -0.180 0.000 1.521 36 R CB -1.631 28.602 30.300 -0.112 0.000 2.112 36 R HN 0.427 nan 8.270 nan 0.000 0.375 37 I N 1.738 122.142 120.570 -0.277 0.000 2.307 37 I HA 0.231 4.403 4.170 0.003 0.000 0.289 37 I C -0.405 175.553 176.117 -0.265 0.000 1.021 37 I CA -0.333 60.843 61.300 -0.207 0.000 1.224 37 I CB 0.633 38.541 38.000 -0.154 0.000 1.376 37 I HN -0.019 nan 8.210 nan 0.000 0.470 38 Y N 5.170 125.452 120.300 -0.031 0.000 2.341 38 Y HA 0.482 5.033 4.550 0.002 0.000 0.337 38 Y C -0.019 175.888 175.900 0.011 0.000 1.014 38 Y CA -0.797 57.298 58.100 -0.008 0.000 1.111 38 Y CB 1.916 40.374 38.460 -0.004 0.000 1.194 38 Y HN 0.159 nan 8.280 nan 0.000 0.462 39 V N 3.680 123.699 119.914 0.174 0.000 2.357 39 V HA 0.805 4.927 4.120 0.003 0.000 0.284 39 V C 0.087 176.267 176.094 0.143 0.000 1.018 39 V CA -0.047 62.330 62.300 0.129 0.000 0.841 39 V CB 0.998 32.865 31.823 0.073 0.000 0.991 39 V HN 0.959 nan 8.190 nan 0.000 0.437 40 G N 4.553 113.447 108.800 0.157 0.000 2.975 40 G HA2 0.579 4.540 3.960 0.003 0.000 0.291 40 G HA3 0.579 4.540 3.960 0.003 0.000 0.291 40 G C -0.979 174.029 174.900 0.179 0.000 1.334 40 G CA -0.658 44.527 45.100 0.142 0.000 0.843 40 G HN 0.701 nan 8.290 nan 0.000 0.548 41 N N -1.584 117.212 118.700 0.160 0.000 2.879 41 N HA 0.604 5.345 4.740 0.003 0.000 0.329 41 N C 1.491 177.142 175.510 0.235 0.000 1.337 41 N CA 0.227 53.396 53.050 0.198 0.000 0.844 41 N CB 0.510 39.080 38.487 0.138 0.000 1.236 41 N HN 0.701 nan 8.380 nan 0.000 0.601 42 A N 0.285 123.243 122.820 0.229 0.000 1.869 42 A HA -0.230 4.092 4.320 0.003 0.000 0.218 42 A C 2.070 179.724 177.584 0.116 0.000 1.203 42 A CA 3.156 55.319 52.037 0.210 0.000 0.638 42 A CB -1.849 17.242 19.000 0.151 0.000 0.831 42 A HN 0.760 nan 8.150 nan 0.000 0.450 43 S N 0.146 115.898 115.700 0.087 0.000 2.368 43 S HA -0.246 4.226 4.470 0.003 0.000 0.226 43 S C 1.828 176.460 174.600 0.053 0.000 1.044 43 S CA 2.007 60.245 58.200 0.064 0.000 1.062 43 S CB -1.498 61.733 63.200 0.051 0.000 0.931 43 S HN 0.528 nan 8.310 nan 0.000 0.440 44 V N 3.110 123.045 119.914 0.035 0.000 2.252 44 V HA -0.235 3.887 4.120 0.003 0.000 0.249 44 V C 2.924 179.022 176.094 0.006 0.000 1.056 44 V CA 1.696 64.001 62.300 0.009 0.000 1.022 44 V CB -1.907 29.910 31.823 -0.010 0.000 0.641 44 V HN 0.602 nan 8.190 nan 0.000 0.445 45 A N 0.967 123.752 122.820 -0.058 0.000 1.903 45 A HA -0.300 4.022 4.320 0.003 0.000 0.219 45 A C 2.130 179.835 177.584 0.202 0.000 1.191 45 A CA 2.281 54.251 52.037 -0.111 0.000 0.638 45 A CB -0.614 18.038 19.000 -0.580 0.000 0.823 45 A HN 0.798 nan 8.150 nan 0.000 0.451 46 Q N -0.905 119.000 119.800 0.176 0.000 2.280 46 Q HA 0.129 4.470 4.340 0.003 0.000 0.202 46 Q C -0.669 175.438 176.000 0.178 0.000 0.903 46 Q CA 0.281 56.240 55.803 0.260 0.000 0.948 46 Q CB -0.018 28.819 28.738 0.165 0.000 1.058 46 Q HN 0.473 nan 8.270 nan 0.000 0.493 47 D N 0.833 121.301 120.400 0.113 0.000 2.460 47 D HA 0.242 4.884 4.640 0.003 0.000 0.268 47 D C 0.450 176.776 176.300 0.044 0.000 1.153 47 D CA -0.459 53.580 54.000 0.064 0.000 0.929 47 D CB 0.172 40.995 40.800 0.039 0.000 1.015 47 D HN 0.060 nan 8.370 nan 0.000 0.502 48 I N 2.531 123.123 120.570 0.037 0.000 2.151 48 I HA -0.175 3.996 4.170 0.003 0.000 0.243 48 I C -0.752 175.364 176.117 -0.000 0.000 1.080 48 I CA 1.087 62.395 61.300 0.013 0.000 1.339 48 I CB -0.377 37.594 38.000 -0.048 0.000 1.039 48 I HN 0.317 nan 8.210 nan 0.000 0.409 49 P HA -0.151 nan 4.420 nan 0.000 0.234 49 P C 1.075 178.368 177.300 -0.013 0.000 1.167 49 P CA 1.133 64.228 63.100 -0.009 0.000 0.763 49 P CB -0.065 31.631 31.700 -0.006 0.000 0.835 50 K N 0.134 120.526 120.400 -0.014 0.000 2.141 50 K HA 0.024 4.346 4.320 0.003 0.000 0.202 50 K C 1.744 178.312 176.600 -0.054 0.000 1.045 50 K CA 0.584 56.853 56.287 -0.029 0.000 0.971 50 K CB -0.702 31.782 32.500 -0.026 0.000 0.795 50 K HN -0.004 nan 8.250 nan 0.000 0.459 51 L N 1.631 122.827 121.223 -0.047 0.000 2.129 51 L HA -0.212 4.129 4.340 0.003 0.000 0.212 51 L C 2.675 179.509 176.870 -0.060 0.000 1.087 51 L CA 1.534 56.332 54.840 -0.069 0.000 0.757 51 L CB -0.546 41.496 42.059 -0.029 0.000 0.896 51 L HN 0.289 nan 8.230 nan 0.000 0.434 52 Q N 0.051 119.831 119.800 -0.033 0.000 1.990 52 Q HA -0.233 4.109 4.340 0.003 0.000 0.200 52 Q C 2.333 178.314 176.000 -0.031 0.000 0.980 52 Q CA 1.591 57.379 55.803 -0.024 0.000 0.832 52 Q CB -0.139 28.590 28.738 -0.014 0.000 0.897 52 Q HN 0.349 nan 8.270 nan 0.000 0.427 53 K N 0.441 120.821 120.400 -0.033 0.000 2.152 53 K HA -0.084 4.237 4.320 0.003 0.000 0.206 53 K C 1.763 178.334 176.600 -0.048 0.000 1.048 53 K CA 0.815 57.083 56.287 -0.031 0.000 0.933 53 K CB 0.049 32.532 32.500 -0.028 0.000 0.721 53 K HN 0.161 nan 8.250 nan 0.000 0.447 54 L N -0.408 120.762 121.223 -0.089 0.000 2.552 54 L HA 0.038 4.379 4.340 0.003 0.000 0.227 54 L C 1.115 177.921 176.870 -0.106 0.000 1.146 54 L CA 0.668 55.414 54.840 -0.156 0.000 0.858 54 L CB -0.589 41.270 42.059 -0.333 0.000 0.969 54 L HN 0.462 nan 8.230 nan 0.000 0.451 55 G N 1.224 109.989 108.800 -0.058 0.000 2.258 55 G HA2 -0.285 3.676 3.960 0.003 0.000 0.274 55 G HA3 -0.285 3.676 3.960 0.003 0.000 0.274 55 G C 0.327 175.217 174.900 -0.016 0.000 1.021 55 G CA -0.036 45.051 45.100 -0.021 0.000 0.798 55 G HN 0.199 nan 8.290 nan 0.000 0.507 56 I N 1.042 121.580 120.570 -0.054 0.000 2.529 56 I HA 0.277 4.448 4.170 0.003 0.000 0.284 56 I C 1.725 177.851 176.117 0.014 0.000 1.082 56 I CA 0.954 62.235 61.300 -0.031 0.000 1.406 56 I CB 1.156 39.100 38.000 -0.094 0.000 1.405 56 I HN 0.285 nan 8.210 nan 0.000 0.548 57 T N 1.555 116.152 114.554 0.070 0.000 3.004 57 T HA 0.247 4.598 4.350 0.003 0.000 0.266 57 T C 0.178 175.102 174.700 0.374 0.000 0.986 57 T CA 0.008 62.212 62.100 0.173 0.000 0.902 57 T CB 0.054 69.025 68.868 0.172 0.000 1.118 57 T HN 0.490 nan 8.240 nan 0.000 0.522 58 H N 0.146 119.183 119.070 -0.054 0.000 2.771 58 H HA 0.735 5.293 4.556 0.002 0.000 0.361 58 H C -1.197 174.136 175.328 0.009 0.000 1.108 58 H CA -0.908 55.133 56.048 -0.012 0.000 1.201 58 H CB 1.961 31.648 29.762 -0.125 0.000 1.681 58 H HN 0.028 nan 8.280 nan 0.000 0.534 59 V N 3.343 123.295 119.914 0.063 0.000 2.628 59 V HA 0.375 4.496 4.120 0.003 0.000 0.306 59 V C -0.868 175.152 176.094 -0.124 0.000 1.045 59 V CA -0.840 61.420 62.300 -0.067 0.000 0.905 59 V CB 2.180 33.801 31.823 -0.337 0.000 0.997 59 V HN 0.472 nan 8.190 nan 0.000 0.436 60 L N 4.279 125.476 121.223 -0.044 0.000 2.415 60 L HA 0.575 4.917 4.340 0.003 0.000 0.268 60 L C -0.591 176.235 176.870 -0.073 0.000 0.984 60 L CA -0.353 54.363 54.840 -0.208 0.000 0.853 60 L CB 1.316 43.350 42.059 -0.042 0.000 1.215 60 L HN 0.672 nan 8.230 nan 0.000 0.419 61 N N 3.705 122.292 118.700 -0.188 0.000 2.437 61 N HA 0.409 5.150 4.740 0.003 0.000 0.243 61 N C 0.454 175.828 175.510 -0.227 0.000 1.041 61 N CA 0.418 53.402 53.050 -0.110 0.000 0.940 61 N CB 1.788 40.398 38.487 0.204 0.000 1.133 61 N HN 0.702 nan 8.380 nan 0.000 0.506 62 A N 2.744 125.389 122.820 -0.292 0.000 2.275 62 A HA 0.383 4.705 4.320 0.003 0.000 0.212 62 A C 0.903 178.363 177.584 -0.206 0.000 1.201 62 A CA 0.372 52.272 52.037 -0.227 0.000 0.843 62 A CB 0.068 18.959 19.000 -0.181 0.000 0.873 62 A HN 0.627 nan 8.150 nan 0.000 0.492 63 A N 0.070 122.776 122.820 -0.191 0.000 2.956 63 A HA 0.411 4.733 4.320 0.003 0.000 0.294 63 A C 0.008 177.669 177.584 0.129 0.000 0.993 63 A CA -0.304 51.711 52.037 -0.037 0.000 1.032 63 A CB -0.271 18.661 19.000 -0.113 0.000 1.129 63 A HN 0.410 nan 8.150 nan 0.000 0.505 64 E N 0.755 120.964 120.200 0.016 0.000 2.366 64 E HA 0.434 4.785 4.350 0.003 0.000 0.266 64 E C 0.548 177.030 176.600 -0.197 0.000 1.015 64 E CA 0.907 57.306 56.400 -0.003 0.000 0.906 64 E CB 0.454 30.165 29.700 0.018 0.000 0.979 64 E HN 0.714 nan 8.360 nan 0.000 0.443 65 G N 3.374 112.082 108.800 -0.153 0.000 2.327 65 G HA2 0.002 3.964 3.960 0.003 0.000 0.291 65 G HA3 0.002 3.964 3.960 0.003 0.000 0.291 65 G C -0.598 174.264 174.900 -0.063 0.000 1.290 65 G CA -0.721 44.207 45.100 -0.286 0.000 0.857 65 G HN 0.520 nan 8.290 nan 0.000 0.520 66 R N -0.302 120.164 120.500 -0.058 0.000 2.577 66 R HA 0.393 4.734 4.340 0.003 0.000 0.344 66 R C 0.951 177.296 176.300 0.074 0.000 1.037 66 R CA 0.369 56.479 56.100 0.018 0.000 1.102 66 R CB 0.635 30.934 30.300 -0.002 0.000 1.313 66 R HN 0.655 nan 8.270 nan 0.000 0.561 67 S N 0.647 116.427 115.700 0.134 0.000 2.686 67 S HA 0.151 4.623 4.470 0.003 0.000 0.270 67 S C 1.098 175.731 174.600 0.055 0.000 1.194 67 S CA -0.853 57.407 58.200 0.100 0.000 0.990 67 S CB 0.362 63.567 63.200 0.009 0.000 1.029 67 S HN 0.288 nan 8.310 nan 0.000 0.560 68 F N -0.955 119.011 119.950 0.027 0.000 2.408 68 F HA 0.251 4.778 4.527 0.001 0.000 0.300 68 F C 1.686 177.460 175.800 -0.043 0.000 1.090 68 F CA 0.461 58.458 58.000 -0.006 0.000 1.427 68 F CB -0.754 38.238 39.000 -0.014 0.000 1.070 68 F HN 0.341 nan 8.300 nan 0.000 0.549 69 M N -0.101 119.178 119.600 -0.534 0.000 2.419 69 M HA 0.166 4.647 4.480 0.003 0.000 0.252 69 M C -0.403 175.577 176.300 -0.534 0.000 1.143 69 M CA 0.114 55.111 55.300 -0.505 0.000 0.985 69 M CB -0.047 32.137 32.600 -0.694 0.000 1.489 69 M HN 0.094 nan 8.290 nan 0.000 0.484 70 H N -0.888 118.100 119.070 -0.136 0.000 2.855 70 H HA 0.520 5.078 4.556 0.004 0.000 0.363 70 H C -0.858 174.450 175.328 -0.034 0.000 1.185 70 H CA -0.689 55.303 56.048 -0.094 0.000 1.174 70 H CB 2.220 31.923 29.762 -0.099 0.000 1.857 70 H HN -0.230 nan 8.280 nan 0.000 0.565 71 V N 1.935 121.935 119.914 0.143 0.000 2.350 71 V HA 0.095 4.217 4.120 0.003 0.000 0.285 71 V C 0.724 176.865 176.094 0.078 0.000 1.014 71 V CA -0.843 61.529 62.300 0.119 0.000 0.831 71 V CB 1.100 33.058 31.823 0.225 0.000 1.000 71 V HN 0.666 nan 8.190 nan 0.000 0.433 72 N N 4.120 122.822 118.700 0.004 0.000 3.178 72 N HA 0.074 4.815 4.740 0.003 0.000 0.300 72 N C 0.315 175.730 175.510 -0.157 0.000 1.242 72 N CA -0.080 52.937 53.050 -0.055 0.000 1.192 72 N CB 0.437 38.888 38.487 -0.061 0.000 1.463 72 N HN 0.864 nan 8.380 nan 0.000 0.539 73 T N -0.759 113.743 114.554 -0.087 0.000 2.876 73 T HA 0.501 4.853 4.350 0.003 0.000 0.277 73 T C 0.039 174.698 174.700 -0.067 0.000 0.997 73 T CA -0.878 61.110 62.100 -0.187 0.000 0.966 73 T CB 1.637 70.630 68.868 0.208 0.000 1.312 73 T HN 0.514 nan 8.240 nan 0.000 0.598 74 N N -1.926 116.696 118.700 -0.130 0.000 4.173 74 N HA 0.162 4.904 4.740 0.003 0.000 0.218 74 N C 0.775 175.948 175.510 -0.562 0.000 1.312 74 N CA -0.201 52.650 53.050 -0.332 0.000 0.834 74 N CB 0.815 39.222 38.487 -0.134 0.000 1.467 74 N HN 0.837 nan 8.380 nan 0.000 0.468 75 A N 1.978 124.452 122.820 -0.576 0.000 1.879 75 A HA -0.375 3.946 4.320 0.003 0.000 0.222 75 A C 1.691 179.205 177.584 -0.117 0.000 1.368 75 A CA 3.113 54.967 52.037 -0.304 0.000 0.707 75 A CB -2.022 16.950 19.000 -0.046 0.000 0.846 75 A HN 0.899 nan 8.150 nan 0.000 0.468 76 N N -1.139 117.523 118.700 -0.062 0.000 2.348 76 N HA -0.173 4.569 4.740 0.003 0.000 0.185 76 N C 1.359 176.845 175.510 -0.040 0.000 1.019 76 N CA 1.523 54.555 53.050 -0.031 0.000 0.880 76 N CB -0.417 38.061 38.487 -0.016 0.000 0.965 76 N HN 0.546 nan 8.380 nan 0.000 0.437 77 F N 1.037 120.844 119.950 -0.239 0.000 2.171 77 F HA -0.117 4.412 4.527 0.002 0.000 0.300 77 F C 1.205 176.740 175.800 -0.442 0.000 1.090 77 F CA 0.969 58.756 58.000 -0.356 0.000 1.293 77 F CB -0.369 38.351 39.000 -0.467 0.000 1.013 77 F HN -0.018 nan 8.300 nan 0.000 0.486 78 Y N 0.336 120.448 120.300 -0.313 0.000 2.511 78 Y HA 0.171 4.722 4.550 0.002 0.000 0.279 78 Y C 1.245 177.040 175.900 -0.174 0.000 1.157 78 Y CA 0.046 57.959 58.100 -0.311 0.000 1.300 78 Y CB -0.615 37.757 38.460 -0.147 0.000 1.052 78 Y HN -0.148 nan 8.280 nan 0.000 0.529 79 K N 0.944 121.324 120.400 -0.034 0.000 2.380 79 K HA -0.100 4.221 4.320 0.003 0.000 0.267 79 K C 0.204 176.777 176.600 -0.045 0.000 0.990 79 K CA 0.430 56.707 56.287 -0.017 0.000 0.946 79 K CB 0.141 32.630 32.500 -0.017 0.000 0.937 79 K HN 0.050 nan 8.250 nan 0.000 0.491 80 D N 0.679 121.067 120.400 -0.020 0.000 2.702 80 D HA -0.168 4.473 4.640 0.003 0.000 0.233 80 D C -0.101 176.184 176.300 -0.026 0.000 1.164 80 D CA 1.503 55.491 54.000 -0.019 0.000 0.638 80 D CB -0.910 39.879 40.800 -0.018 0.000 1.041 80 D HN 0.507 nan 8.370 nan 0.000 0.422 81 S N -1.742 113.946 115.700 -0.020 0.000 2.817 81 S HA 0.358 4.829 4.470 0.003 0.000 0.262 81 S C 1.043 175.648 174.600 0.009 0.000 1.051 81 S CA 0.500 58.690 58.200 -0.016 0.000 1.185 81 S CB 0.705 63.882 63.200 -0.038 0.000 1.152 81 S HN 0.987 nan 8.310 nan 0.000 0.653 82 G N 2.518 111.326 108.800 0.013 0.000 2.193 82 G HA2 -0.163 3.798 3.960 0.003 0.000 0.232 82 G HA3 -0.163 3.798 3.960 0.003 0.000 0.232 82 G C -0.347 174.571 174.900 0.030 0.000 0.628 82 G CA 0.721 45.835 45.100 0.022 0.000 1.056 82 G HN 0.748 nan 8.290 nan 0.000 0.328 83 I N 1.427 122.021 120.570 0.039 0.000 2.534 83 I HA 0.250 4.422 4.170 0.003 0.000 0.288 83 I C 0.395 176.499 176.117 -0.022 0.000 1.077 83 I CA -0.885 60.422 61.300 0.011 0.000 1.051 83 I CB 2.212 40.218 38.000 0.011 0.000 1.234 83 I HN 0.205 nan 8.210 nan 0.000 0.425 84 T N 4.855 119.310 114.554 -0.165 0.000 2.851 84 T HA 0.271 4.623 4.350 0.003 0.000 0.298 84 T C -0.725 173.956 174.700 -0.031 0.000 0.977 84 T CA 0.149 62.129 62.100 -0.201 0.000 1.126 84 T CB 0.583 69.146 68.868 -0.510 0.000 0.916 84 T HN 0.379 nan 8.240 nan 0.000 0.529 85 Y N 2.967 123.246 120.300 -0.035 0.000 2.468 85 Y HA 0.653 5.204 4.550 0.002 0.000 0.342 85 Y C -1.148 174.640 175.900 -0.187 0.000 1.021 85 Y CA -1.563 56.500 58.100 -0.061 0.000 1.079 85 Y CB 1.344 39.811 38.460 0.012 0.000 1.226 85 Y HN 0.565 nan 8.280 nan 0.000 0.460 86 L N 4.956 125.447 121.223 -1.219 0.000 2.516 86 L HA 0.779 5.120 4.340 0.003 0.000 0.267 86 L C -0.931 175.273 176.870 -1.109 0.000 0.957 86 L CA -0.126 54.081 54.840 -1.055 0.000 0.860 86 L CB 1.867 43.011 42.059 -1.527 0.000 1.265 86 L HN 0.741 nan 8.230 nan 0.000 0.403 87 G N 4.595 113.093 108.800 -0.503 0.000 2.434 87 G HA2 0.752 4.714 3.960 0.003 0.000 0.330 87 G HA3 0.752 4.714 3.960 0.003 0.000 0.330 87 G C -1.202 173.597 174.900 -0.168 0.000 1.155 87 G CA -0.507 44.481 45.100 -0.188 0.000 0.917 87 G HN 0.631 nan 8.290 nan 0.000 0.493 88 I N 0.275 120.743 120.570 -0.170 0.000 2.627 88 I HA 0.199 4.371 4.170 0.003 0.000 0.288 88 I C -0.641 175.336 176.117 -0.233 0.000 1.202 88 I CA -0.669 60.467 61.300 -0.273 0.000 1.050 88 I CB 2.521 40.288 38.000 -0.387 0.000 1.264 88 I HN 0.384 nan 8.210 nan 0.000 0.429 89 K N 5.972 126.248 120.400 -0.207 0.000 2.187 89 K HA 0.555 4.876 4.320 0.003 0.000 0.242 89 K C -0.066 176.488 176.600 -0.077 0.000 1.179 89 K CA -0.134 56.068 56.287 -0.143 0.000 1.097 89 K CB 0.663 33.102 32.500 -0.102 0.000 1.634 89 K HN 0.530 nan 8.250 nan 0.000 0.335 90 A N 2.566 125.288 122.820 -0.164 0.000 2.281 90 A HA 0.444 4.765 4.320 0.003 0.000 0.329 90 A C -0.561 176.634 177.584 -0.647 0.000 1.122 90 A CA -0.825 50.913 52.037 -0.498 0.000 0.850 90 A CB 0.637 19.353 19.000 -0.473 0.000 1.207 90 A HN 0.669 nan 8.150 nan 0.000 0.495 91 N N 0.489 118.229 118.700 -1.600 0.000 2.399 91 N HA 0.210 4.952 4.740 0.003 0.000 0.284 91 N C -1.740 173.520 175.510 -0.417 0.000 1.025 91 N CA -0.455 52.145 53.050 -0.750 0.000 0.885 91 N CB 1.652 39.944 38.487 -0.324 0.000 1.339 91 N HN 0.686 nan 8.380 nan 0.000 0.487 92 D N 2.471 122.742 120.400 -0.216 0.000 2.662 92 D HA 0.020 4.662 4.640 0.003 0.000 0.228 92 D C -0.576 175.603 176.300 -0.202 0.000 1.093 92 D CA 0.239 54.185 54.000 -0.090 0.000 1.075 92 D CB -0.184 40.599 40.800 -0.028 0.000 1.122 92 D HN 0.468 nan 8.370 nan 0.000 0.475 93 T N -2.109 112.306 114.554 -0.230 0.000 2.903 93 T HA 0.213 4.565 4.350 0.003 0.000 0.299 93 T C 1.045 175.595 174.700 -0.250 0.000 1.093 93 T CA -0.886 61.106 62.100 -0.180 0.000 1.002 93 T CB 1.575 70.426 68.868 -0.028 0.000 1.127 93 T HN 0.145 nan 8.240 nan 0.000 0.488 94 Q N 0.415 120.096 119.800 -0.199 0.000 2.297 94 Q HA -0.160 4.181 4.340 0.003 0.000 0.208 94 Q C 1.229 177.225 176.000 -0.008 0.000 0.981 94 Q CA 1.363 57.073 55.803 -0.154 0.000 0.876 94 Q CB -0.216 28.475 28.738 -0.079 0.000 0.921 94 Q HN 0.650 nan 8.270 nan 0.000 0.446 95 E N 0.910 121.142 120.200 0.052 0.000 2.047 95 E HA -0.047 4.305 4.350 0.003 0.000 0.191 95 E C -0.072 176.626 176.600 0.163 0.000 0.987 95 E CA 0.313 56.770 56.400 0.094 0.000 0.799 95 E CB -0.307 29.448 29.700 0.092 0.000 0.752 95 E HN 0.216 nan 8.360 nan 0.000 0.449 96 F N 1.577 121.590 119.950 0.104 0.000 2.604 96 F HA -0.142 4.386 4.527 0.002 0.000 0.390 96 F C 0.743 176.709 175.800 0.277 0.000 1.053 96 F CA 0.586 58.719 58.000 0.222 0.000 1.256 96 F CB 0.175 39.381 39.000 0.343 0.000 0.996 96 F HN -0.130 nan 8.300 nan 0.000 0.564 97 N N 5.691 124.279 118.700 -0.187 0.000 3.105 97 N HA 0.117 4.858 4.740 0.003 0.000 0.256 97 N C 0.557 176.044 175.510 -0.038 0.000 1.174 97 N CA -0.355 52.639 53.050 -0.094 0.000 1.030 97 N CB 0.259 38.618 38.487 -0.213 0.000 1.305 97 N HN 0.636 nan 8.380 nan 0.000 0.509 98 L N 2.312 123.672 121.223 0.229 0.000 2.291 98 L HA 0.079 4.420 4.340 0.003 0.000 0.214 98 L C 1.845 178.597 176.870 -0.197 0.000 1.120 98 L CA 1.351 56.310 54.840 0.199 0.000 0.799 98 L CB -0.708 41.249 42.059 -0.171 0.000 0.925 98 L HN 0.565 nan 8.230 nan 0.000 0.446 99 S N -0.910 114.407 115.700 -0.638 0.000 2.595 99 S HA 0.032 4.504 4.470 0.003 0.000 0.235 99 S C 1.782 175.875 174.600 -0.846 0.000 0.974 99 S CA 0.580 57.822 58.200 -1.597 0.000 0.942 99 S CB -0.450 62.203 63.200 -0.912 0.000 0.766 99 S HN 0.492 nan 8.310 nan 0.000 0.536 100 A N -0.095 122.476 122.820 -0.413 0.000 2.147 100 A HA 0.348 4.670 4.320 0.003 0.000 0.211 100 A C 1.082 178.403 177.584 -0.440 0.000 1.160 100 A CA 0.158 51.957 52.037 -0.396 0.000 0.781 100 A CB -0.355 18.385 19.000 -0.433 0.000 0.842 100 A HN 0.660 nan 8.150 nan 0.000 0.475 101 Y N -1.991 118.229 120.300 -0.134 0.000 2.507 101 Y HA 0.249 4.801 4.550 0.002 0.000 0.254 101 Y C 1.330 177.325 175.900 0.159 0.000 1.171 101 Y CA -1.115 56.992 58.100 0.012 0.000 1.238 101 Y CB -0.131 38.353 38.460 0.040 0.000 1.148 101 Y HN 0.223 nan 8.280 nan 0.000 0.525 102 F N 1.063 121.083 119.950 0.115 0.000 2.025 102 F HA -0.263 4.265 4.527 0.002 0.000 0.297 102 F C 2.235 178.094 175.800 0.098 0.000 1.132 102 F CA 1.365 59.418 58.000 0.089 0.000 1.191 102 F CB -0.928 38.104 39.000 0.054 0.000 0.963 102 F HN 0.136 nan 8.300 nan 0.000 0.481 103 E N 0.095 120.458 120.200 0.272 0.000 2.013 103 E HA -0.283 4.069 4.350 0.003 0.000 0.202 103 E C 2.316 179.021 176.600 0.176 0.000 1.018 103 E CA 1.465 57.971 56.400 0.176 0.000 0.834 103 E CB -0.762 29.003 29.700 0.108 0.000 0.770 103 E HN 0.304 nan 8.360 nan 0.000 0.459 104 R N 0.642 121.236 120.500 0.157 0.000 2.159 104 R HA -0.274 4.067 4.340 0.003 0.000 0.249 104 R C 2.256 178.667 176.300 0.185 0.000 1.136 104 R CA 2.232 58.425 56.100 0.155 0.000 0.951 104 R CB -0.345 30.056 30.300 0.169 0.000 0.876 104 R HN 0.200 nan 8.270 nan 0.000 0.440 105 A N 0.315 123.259 122.820 0.206 0.000 1.845 105 A HA -0.078 4.243 4.320 0.003 0.000 0.215 105 A C 2.432 180.143 177.584 0.211 0.000 1.195 105 A CA 1.833 53.985 52.037 0.192 0.000 0.616 105 A CB -1.129 17.984 19.000 0.188 0.000 0.832 105 A HN 0.599 nan 8.150 nan 0.000 0.443 106 A N 0.125 123.086 122.820 0.235 0.000 1.892 106 A HA -0.268 4.054 4.320 0.003 0.000 0.218 106 A C 1.717 179.467 177.584 0.276 0.000 1.188 106 A CA 2.306 54.547 52.037 0.341 0.000 0.631 106 A CB -1.080 18.131 19.000 0.352 0.000 0.822 106 A HN 0.525 nan 8.150 nan 0.000 0.447 107 D N -1.586 118.947 120.400 0.220 0.000 2.158 107 D HA -0.176 4.466 4.640 0.003 0.000 0.197 107 D C 1.521 177.935 176.300 0.190 0.000 0.995 107 D CA 1.684 55.793 54.000 0.182 0.000 0.846 107 D CB -0.251 40.639 40.800 0.150 0.000 0.941 107 D HN 0.525 nan 8.370 nan 0.000 0.456 108 F N 0.450 120.432 119.950 0.054 0.000 2.163 108 F HA 0.006 4.534 4.527 0.002 0.000 0.297 108 F C 1.846 177.644 175.800 -0.004 0.000 1.094 108 F CA 0.806 58.827 58.000 0.035 0.000 1.290 108 F CB -0.175 38.835 39.000 0.017 0.000 1.017 108 F HN -0.126 nan 8.300 nan 0.000 0.483 109 I N 0.468 120.990 120.570 -0.079 0.000 2.264 109 I HA -0.304 3.867 4.170 0.003 0.000 0.248 109 I C 2.050 177.980 176.117 -0.312 0.000 1.111 109 I CA 1.604 62.690 61.300 -0.357 0.000 1.382 109 I CB -0.589 36.962 38.000 -0.749 0.000 1.060 109 I HN 0.096 nan 8.210 nan 0.000 0.418 110 D N -0.071 120.288 120.400 -0.067 0.000 2.144 110 D HA -0.168 4.474 4.640 0.003 0.000 0.200 110 D C 2.237 178.506 176.300 -0.051 0.000 0.978 110 D CA 1.027 55.054 54.000 0.046 0.000 0.833 110 D CB -0.005 40.886 40.800 0.151 0.000 0.961 110 D HN 0.237 nan 8.370 nan 0.000 0.470 111 Q N 0.186 119.932 119.800 -0.091 0.000 2.172 111 Q HA 0.115 4.456 4.340 0.003 0.000 0.200 111 Q C 1.895 177.773 176.000 -0.202 0.000 0.964 111 Q CA 1.016 56.764 55.803 -0.093 0.000 0.855 111 Q CB -0.368 28.345 28.738 -0.042 0.000 0.918 111 Q HN 0.211 nan 8.270 nan 0.000 0.444 112 A N 0.263 122.852 122.820 -0.384 0.000 1.851 112 A HA -0.200 4.122 4.320 0.003 0.000 0.216 112 A C 2.019 179.323 177.584 -0.467 0.000 1.195 112 A CA 1.553 53.185 52.037 -0.675 0.000 0.622 112 A CB -0.961 17.614 19.000 -0.709 0.000 0.831 112 A HN 0.383 nan 8.150 nan 0.000 0.444 113 L N -0.661 120.382 121.223 -0.300 0.000 2.083 113 L HA -0.208 4.134 4.340 0.003 0.000 0.209 113 L C 3.049 179.841 176.870 -0.131 0.000 1.083 113 L CA 0.954 55.681 54.840 -0.188 0.000 0.752 113 L CB -0.600 41.390 42.059 -0.115 0.000 0.899 113 L HN 0.457 nan 8.230 nan 0.000 0.433 114 A N -1.032 121.725 122.820 -0.105 0.000 2.042 114 A HA -0.208 4.114 4.320 0.003 0.000 0.222 114 A C 1.501 179.047 177.584 -0.063 0.000 1.167 114 A CA 1.269 53.267 52.037 -0.064 0.000 0.649 114 A CB -0.455 18.520 19.000 -0.043 0.000 0.809 114 A HN 0.419 nan 8.150 nan 0.000 0.457 115 Q N -1.161 118.585 119.800 -0.091 0.000 2.394 115 Q HA 0.146 4.487 4.340 0.003 0.000 0.248 115 Q C 0.440 176.403 176.000 -0.063 0.000 0.992 115 Q CA -0.150 55.614 55.803 -0.065 0.000 0.888 115 Q CB 1.085 29.779 28.738 -0.074 0.000 1.257 115 Q HN 0.235 nan 8.270 nan 0.000 0.462 116 K N 1.075 121.451 120.400 -0.040 0.000 2.288 116 K HA -0.079 4.243 4.320 0.003 0.000 0.201 116 K C 0.772 177.349 176.600 -0.039 0.000 1.048 116 K CA 0.803 57.068 56.287 -0.037 0.000 0.956 116 K CB 0.185 32.669 32.500 -0.027 0.000 0.746 116 K HN 0.477 nan 8.250 nan 0.000 0.461 117 N N -0.786 117.890 118.700 -0.040 0.000 2.467 117 N HA 0.109 4.850 4.740 0.003 0.000 0.278 117 N C -0.118 175.359 175.510 -0.054 0.000 1.306 117 N CA -0.279 52.752 53.050 -0.032 0.000 0.905 117 N CB 0.269 38.747 38.487 -0.016 0.000 1.236 117 N HN -0.054 nan 8.380 nan 0.000 0.509 118 G N 0.625 109.368 108.800 -0.095 0.000 2.360 118 G HA2 0.354 4.315 3.960 0.003 0.000 0.279 118 G HA3 0.354 4.315 3.960 0.003 0.000 0.279 118 G C -0.400 174.405 174.900 -0.159 0.000 1.189 118 G CA -0.515 44.478 45.100 -0.180 0.000 0.941 118 G HN 0.264 nan 8.290 nan 0.000 0.445 119 R N 1.475 121.895 120.500 -0.135 0.000 2.476 119 R HA 0.445 4.787 4.340 0.003 0.000 0.305 119 R C -1.216 175.058 176.300 -0.042 0.000 0.965 119 R CA -0.694 55.390 56.100 -0.026 0.000 0.867 119 R CB 2.663 33.022 30.300 0.097 0.000 1.176 119 R HN 0.399 nan 8.270 nan 0.000 0.447 120 V N 5.525 125.423 119.914 -0.027 0.000 2.459 120 V HA 0.437 4.559 4.120 0.003 0.000 0.295 120 V C -1.196 174.968 176.094 0.117 0.000 1.029 120 V CA -0.913 61.392 62.300 0.009 0.000 0.874 120 V CB 1.592 33.351 31.823 -0.107 0.000 0.985 120 V HN 0.563 nan 8.190 nan 0.000 0.438 121 L N 8.296 129.588 121.223 0.116 0.000 2.272 121 L HA 0.569 4.911 4.340 0.003 0.000 0.284 121 L C -0.522 176.430 176.870 0.136 0.000 1.045 121 L CA 0.190 55.102 54.840 0.121 0.000 0.842 121 L CB 1.240 43.316 42.059 0.028 0.000 1.224 121 L HN 0.463 nan 8.230 nan 0.000 0.430 122 V N 6.606 126.600 119.914 0.133 0.000 2.385 122 V HA 0.418 4.539 4.120 0.003 0.000 0.269 122 V C -0.057 176.143 176.094 0.176 0.000 1.043 122 V CA -0.158 62.212 62.300 0.117 0.000 0.906 122 V CB 0.492 32.346 31.823 0.051 0.000 0.995 122 V HN 1.029 nan 8.190 nan 0.000 0.467 123 H N 2.707 121.791 119.070 0.024 0.000 2.960 123 H HA 0.888 5.445 4.556 0.002 0.000 0.338 123 H C -0.074 175.276 175.328 0.037 0.000 1.261 123 H CA -0.049 56.025 56.048 0.043 0.000 1.136 123 H CB 2.068 31.870 29.762 0.066 0.000 1.875 123 H HN 0.545 nan 8.280 nan 0.000 0.550 124 S N 0.568 116.125 115.700 -0.239 0.000 4.323 124 S HA 0.272 4.744 4.470 0.003 0.000 0.245 124 S C 0.895 175.458 174.600 -0.062 0.000 1.102 124 S CA -0.286 57.739 58.200 -0.292 0.000 1.550 124 S CB 1.061 64.186 63.200 -0.126 0.000 1.359 124 S HN 0.722 nan 8.310 nan 0.000 0.725 125 R N 0.618 121.106 120.500 -0.020 0.000 2.048 125 R HA 0.413 4.755 4.340 0.003 0.000 0.221 125 R C 1.863 178.207 176.300 0.074 0.000 1.174 125 R CA 1.625 57.742 56.100 0.027 0.000 0.971 125 R CB -0.678 29.598 30.300 -0.040 0.000 0.863 125 R HN 0.618 nan 8.270 nan 0.000 0.439 126 E N -0.960 119.282 120.200 0.070 0.000 2.415 126 E HA 0.260 4.612 4.350 0.003 0.000 0.197 126 E C -0.297 176.402 176.600 0.165 0.000 1.007 126 E CA 0.741 57.201 56.400 0.100 0.000 0.890 126 E CB 1.116 30.850 29.700 0.057 0.000 0.891 126 E HN 0.545 nan 8.360 nan 0.000 0.496 127 G N 0.521 109.416 108.800 0.159 0.000 2.385 127 G HA2 -0.312 3.649 3.960 0.003 0.000 0.294 127 G HA3 -0.312 3.649 3.960 0.003 0.000 0.294 127 G C -0.048 174.979 174.900 0.212 0.000 1.070 127 G CA 0.695 45.889 45.100 0.156 0.000 1.172 127 G HN 0.383 nan 8.290 nan 0.000 0.516 128 Y N -1.120 119.214 120.300 0.058 0.000 2.449 128 Y HA 0.402 4.951 4.550 -0.001 0.000 0.283 128 Y C 1.887 177.843 175.900 0.092 0.000 1.079 128 Y CA 1.264 59.405 58.100 0.069 0.000 1.099 128 Y CB 0.517 39.016 38.460 0.065 0.000 1.354 128 Y HN 0.453 nan 8.280 nan 0.000 0.569 129 S N -0.945 114.914 115.700 0.265 0.000 3.889 129 S HA 0.220 4.692 4.470 0.003 0.000 0.185 129 S C 1.495 176.237 174.600 0.237 0.000 0.937 129 S CA 0.187 58.565 58.200 0.297 0.000 0.985 129 S CB -0.078 63.344 63.200 0.370 0.000 1.299 129 S HN 0.211 nan 8.310 nan 0.000 0.673 130 R N 1.518 122.143 120.500 0.209 0.000 2.113 130 R HA -0.130 4.211 4.340 0.003 0.000 0.244 130 R C 2.584 178.845 176.300 -0.065 0.000 1.142 130 R CA 2.234 58.324 56.100 -0.017 0.000 0.953 130 R CB -0.522 29.750 30.300 -0.048 0.000 0.860 130 R HN 0.593 nan 8.270 nan 0.000 0.438 131 S N 0.168 115.859 115.700 -0.014 0.000 2.338 131 S HA -0.013 4.459 4.470 0.003 0.000 0.218 131 S C -0.880 173.717 174.600 -0.006 0.000 1.032 131 S CA 0.764 58.956 58.200 -0.013 0.000 0.999 131 S CB -1.306 61.899 63.200 0.008 0.000 0.905 131 S HN 0.070 nan 8.310 nan 0.000 0.439 132 P HA -0.040 nan 4.420 nan 0.000 0.216 132 P C 1.505 178.788 177.300 -0.028 0.000 1.150 132 P CA 1.765 64.858 63.100 -0.012 0.000 0.843 132 P CB -0.563 31.123 31.700 -0.024 0.000 0.787 133 T N -0.302 114.239 114.554 -0.023 0.000 2.684 133 T HA -0.155 4.197 4.350 0.003 0.000 0.267 133 T C 1.763 176.402 174.700 -0.102 0.000 1.036 133 T CA 1.182 63.252 62.100 -0.050 0.000 1.148 133 T CB -0.987 67.839 68.868 -0.071 0.000 0.863 133 T HN 0.063 nan 8.240 nan 0.000 0.436 134 L N 0.597 121.785 121.223 -0.060 0.000 1.955 134 L HA -0.132 4.210 4.340 0.003 0.000 0.213 134 L C 2.744 179.559 176.870 -0.091 0.000 1.072 134 L CA 1.211 56.023 54.840 -0.047 0.000 0.755 134 L CB -1.085 40.984 42.059 0.017 0.000 0.888 134 L HN 0.114 nan 8.230 nan 0.000 0.432 135 V N 0.466 120.353 119.914 -0.045 0.000 2.252 135 V HA -0.398 3.724 4.120 0.003 0.000 0.255 135 V C 2.389 178.476 176.094 -0.012 0.000 1.071 135 V CA 2.354 64.641 62.300 -0.022 0.000 1.050 135 V CB -0.480 31.328 31.823 -0.026 0.000 0.654 135 V HN 0.343 nan 8.190 nan 0.000 0.448 136 I N -0.050 120.482 120.570 -0.064 0.000 2.151 136 I HA -0.312 3.860 4.170 0.003 0.000 0.243 136 I C 2.617 178.647 176.117 -0.146 0.000 1.080 136 I CA 1.801 63.050 61.300 -0.085 0.000 1.339 136 I CB -0.649 37.296 38.000 -0.091 0.000 1.039 136 I HN 0.380 nan 8.210 nan 0.000 0.409 137 A N -0.231 122.412 122.820 -0.296 0.000 1.972 137 A HA -0.279 4.042 4.320 0.003 0.000 0.219 137 A C 2.229 179.674 177.584 -0.232 0.000 1.169 137 A CA 1.328 53.074 52.037 -0.486 0.000 0.635 137 A CB -0.922 17.302 19.000 -1.293 0.000 0.810 137 A HN 0.570 nan 8.150 nan 0.000 0.446 138 Y N 0.151 120.315 120.300 -0.226 0.000 2.293 138 Y HA -0.049 4.502 4.550 0.002 0.000 0.291 138 Y C 1.795 177.633 175.900 -0.104 0.000 1.137 138 Y CA 1.487 59.512 58.100 -0.126 0.000 1.202 138 Y CB -0.159 38.253 38.460 -0.079 0.000 0.990 138 Y HN 0.215 nan 8.280 nan 0.000 0.537 139 L N -0.551 120.647 121.223 -0.042 0.000 2.109 139 L HA -0.224 4.118 4.340 0.003 0.000 0.207 139 L C 2.356 179.119 176.870 -0.178 0.000 1.086 139 L CA 1.278 56.041 54.840 -0.129 0.000 0.760 139 L CB -0.376 41.657 42.059 -0.043 0.000 0.910 139 L HN 0.320 nan 8.230 nan 0.000 0.437 140 M N -0.490 119.019 119.600 -0.151 0.000 2.099 140 M HA -0.198 4.283 4.480 0.003 0.000 0.262 140 M C 2.184 178.402 176.300 -0.136 0.000 1.067 140 M CA 1.794 57.016 55.300 -0.130 0.000 1.124 140 M CB -0.447 32.085 32.600 -0.113 0.000 1.353 140 M HN 0.283 nan 8.290 nan 0.000 0.410 141 M N -1.624 117.881 119.600 -0.158 0.000 2.509 141 M HA 0.151 4.632 4.480 0.003 0.000 0.250 141 M C 1.465 177.649 176.300 -0.192 0.000 1.132 141 M CA 0.889 56.111 55.300 -0.131 0.000 1.080 141 M CB -0.059 32.491 32.600 -0.083 0.000 1.408 141 M HN 0.100 nan 8.290 nan 0.000 0.484 142 R N 0.263 120.562 120.500 -0.334 0.000 2.373 142 R HA 0.218 4.560 4.340 0.003 0.000 0.221 142 R C 0.438 176.521 176.300 -0.363 0.000 0.893 142 R CA 0.391 56.223 56.100 -0.447 0.000 1.049 142 R CB 0.567 30.320 30.300 -0.911 0.000 1.119 142 R HN 0.351 nan 8.270 nan 0.000 0.535 143 Q N -0.173 119.459 119.800 -0.279 0.000 2.084 143 Q HA 0.195 4.536 4.340 0.003 0.000 0.230 143 Q C -0.547 175.379 176.000 -0.122 0.000 0.806 143 Q CA -0.020 55.676 55.803 -0.180 0.000 1.083 143 Q CB 0.736 29.381 28.738 -0.155 0.000 1.208 143 Q HN -0.122 nan 8.270 nan 0.000 0.462 144 K N -0.863 119.466 120.400 -0.119 0.000 3.086 144 K HA -0.238 4.083 4.320 0.003 0.000 0.288 144 K C -0.324 176.234 176.600 -0.070 0.000 1.127 144 K CA 0.985 57.222 56.287 -0.083 0.000 0.854 144 K CB -1.172 31.289 32.500 -0.065 0.000 1.213 144 K HN 0.386 nan 8.250 nan 0.000 0.456 145 M N 1.482 121.035 119.600 -0.078 0.000 2.235 145 M HA 0.026 4.507 4.480 0.003 0.000 0.351 145 M C 0.484 176.752 176.300 -0.054 0.000 1.178 145 M CA -0.197 55.066 55.300 -0.061 0.000 1.143 145 M CB 0.595 33.158 32.600 -0.062 0.000 1.530 145 M HN 0.150 nan 8.290 nan 0.000 0.461 146 D N 2.569 122.944 120.400 -0.041 0.000 2.339 146 D HA -0.011 4.630 4.640 0.003 0.000 0.245 146 D C 0.866 177.146 176.300 -0.034 0.000 1.115 146 D CA -0.377 53.603 54.000 -0.033 0.000 0.917 146 D CB 1.282 42.067 40.800 -0.025 0.000 1.192 146 D HN 0.458 nan 8.370 nan 0.000 0.428 147 V N 2.583 122.480 119.914 -0.028 0.000 2.370 147 V HA -0.292 3.830 4.120 0.003 0.000 0.252 147 V C 2.242 178.320 176.094 -0.028 0.000 1.068 147 V CA 1.940 64.224 62.300 -0.027 0.000 1.061 147 V CB -0.489 31.325 31.823 -0.014 0.000 0.656 147 V HN 0.572 nan 8.190 nan 0.000 0.455 148 K N -0.683 119.702 120.400 -0.024 0.000 2.211 148 K HA -0.089 4.233 4.320 0.003 0.000 0.203 148 K C 2.380 178.962 176.600 -0.031 0.000 1.050 148 K CA 1.370 57.641 56.287 -0.026 0.000 0.945 148 K CB -0.230 32.257 32.500 -0.022 0.000 0.732 148 K HN 0.467 nan 8.250 nan 0.000 0.451 149 S N 0.953 116.634 115.700 -0.032 0.000 2.329 149 S HA -0.068 4.403 4.470 0.003 0.000 0.215 149 S C 2.140 176.717 174.600 -0.038 0.000 1.031 149 S CA 1.121 59.300 58.200 -0.034 0.000 0.985 149 S CB -0.176 63.004 63.200 -0.034 0.000 0.917 149 S HN 0.417 nan 8.310 nan 0.000 0.441 150 A N 1.191 123.985 122.820 -0.042 0.000 1.917 150 A HA -0.140 4.182 4.320 0.003 0.000 0.219 150 A C 2.142 179.699 177.584 -0.044 0.000 1.182 150 A CA 1.696 53.706 52.037 -0.044 0.000 0.633 150 A CB -0.914 18.055 19.000 -0.052 0.000 0.819 150 A HN 0.477 nan 8.150 nan 0.000 0.448 151 L N 0.192 121.388 121.223 -0.046 0.000 1.971 151 L HA -0.227 4.114 4.340 0.003 0.000 0.215 151 L C 2.828 179.666 176.870 -0.052 0.000 1.072 151 L CA 2.526 57.335 54.840 -0.051 0.000 0.758 151 L CB -0.354 41.675 42.059 -0.050 0.000 0.889 151 L HN 0.417 nan 8.230 nan 0.000 0.433 152 S N 0.058 115.730 115.700 -0.046 0.000 2.370 152 S HA -0.188 4.284 4.470 0.003 0.000 0.226 152 S C 1.902 176.478 174.600 -0.039 0.000 1.033 152 S CA 1.640 59.815 58.200 -0.043 0.000 1.011 152 S CB -0.639 62.539 63.200 -0.037 0.000 0.852 152 S HN 0.382 nan 8.310 nan 0.000 0.457 153 I N 1.892 122.439 120.570 -0.038 0.000 2.133 153 I HA -0.082 4.089 4.170 0.003 0.000 0.238 153 I C 2.412 178.506 176.117 -0.038 0.000 1.074 153 I CA 0.897 62.175 61.300 -0.036 0.000 1.342 153 I CB -2.044 35.934 38.000 -0.035 0.000 1.053 153 I HN 0.160 nan 8.210 nan 0.000 0.404 154 V N 1.577 121.467 119.914 -0.041 0.000 2.287 154 V HA -0.283 3.839 4.120 0.003 0.000 0.248 154 V C 2.807 178.872 176.094 -0.048 0.000 1.053 154 V CA 2.232 64.506 62.300 -0.043 0.000 1.027 154 V CB -1.052 30.744 31.823 -0.044 0.000 0.646 154 V HN 0.336 nan 8.190 nan 0.000 0.447 155 R N 0.502 120.968 120.500 -0.056 0.000 2.091 155 R HA -0.153 4.188 4.340 0.003 0.000 0.238 155 R C 2.238 178.512 176.300 -0.044 0.000 1.136 155 R CA 1.741 57.802 56.100 -0.064 0.000 0.959 155 R CB -0.817 29.439 30.300 -0.074 0.000 0.856 155 R HN 0.603 nan 8.270 nan 0.000 0.437 156 Q N -0.219 119.560 119.800 -0.036 0.000 2.170 156 Q HA -0.074 4.267 4.340 0.003 0.000 0.203 156 Q C 1.316 177.305 176.000 -0.018 0.000 0.976 156 Q CA 1.444 57.233 55.803 -0.025 0.000 0.858 156 Q CB -0.051 28.672 28.738 -0.024 0.000 0.907 156 Q HN 0.526 nan 8.270 nan 0.000 0.433 157 N N 0.271 118.957 118.700 -0.022 0.000 2.416 157 N HA -0.025 4.717 4.740 0.003 0.000 0.177 157 N C 0.502 176.011 175.510 -0.002 0.000 1.036 157 N CA 0.447 53.488 53.050 -0.015 0.000 0.901 157 N CB 0.429 38.901 38.487 -0.026 0.000 0.976 157 N HN 0.070 nan 8.380 nan 0.000 0.444 158 R N 0.838 121.332 120.500 -0.009 0.000 2.626 158 R HA 0.182 4.523 4.340 0.003 0.000 0.274 158 R C -1.660 174.626 176.300 -0.022 0.000 1.031 158 R CA -0.492 55.609 56.100 0.002 0.000 0.898 158 R CB 1.474 31.781 30.300 0.010 0.000 1.222 158 R HN -0.196 nan 8.270 nan 0.000 0.455 159 E N 4.165 124.366 120.200 0.002 0.000 2.217 159 E HA 0.252 4.604 4.350 0.003 0.000 0.279 159 E C -0.306 176.216 176.600 -0.129 0.000 1.068 159 E CA 0.024 56.416 56.400 -0.013 0.000 0.882 159 E CB 0.579 30.322 29.700 0.072 0.000 1.039 159 E HN 0.427 nan 8.360 nan 0.000 0.418 160 I N -1.339 119.057 120.570 -0.291 0.000 3.042 160 I HA 0.907 5.078 4.170 0.003 0.000 0.310 160 I C 0.034 175.690 176.117 -0.769 0.000 1.117 160 I CA -1.312 59.581 61.300 -0.677 0.000 1.003 160 I CB 2.551 40.336 38.000 -0.359 0.000 1.228 160 I HN 0.398 nan 8.210 nan 0.000 0.443 161 G N 2.652 110.824 108.800 -1.047 0.000 3.430 161 G HA2 0.532 4.494 3.960 0.003 0.000 0.298 161 G HA3 0.532 4.494 3.960 0.003 0.000 0.298 161 G C -3.235 171.738 174.900 0.122 0.000 2.115 161 G CA -0.751 44.219 45.100 -0.216 0.000 0.686 161 G HN 0.391 nan 8.290 nan 0.000 0.404 162 P HA 0.167 nan 4.420 nan 0.000 0.275 162 P C 0.131 177.537 177.300 0.177 0.000 1.228 162 P CA -0.552 62.672 63.100 0.207 0.000 0.786 162 P CB 1.019 32.858 31.700 0.231 0.000 0.927 163 N N 0.713 119.460 118.700 0.079 0.000 2.415 163 N HA -0.022 4.719 4.740 0.003 0.000 0.248 163 N C 0.285 175.801 175.510 0.011 0.000 1.271 163 N CA 0.128 53.160 53.050 -0.031 0.000 0.913 163 N CB -0.086 38.251 38.487 -0.249 0.000 1.129 163 N HN 0.224 nan 8.380 nan 0.000 0.444 164 D N 0.331 120.749 120.400 0.031 0.000 2.265 164 D HA -0.088 4.553 4.640 0.003 0.000 0.208 164 D C 1.783 178.120 176.300 0.063 0.000 0.977 164 D CA 1.448 55.484 54.000 0.059 0.000 0.871 164 D CB -0.670 40.167 40.800 0.061 0.000 0.925 164 D HN 0.810 nan 8.370 nan 0.000 0.485 165 G N 0.226 109.029 108.800 0.005 0.000 2.414 165 G HA2 -0.227 3.735 3.960 0.003 0.000 0.215 165 G HA3 -0.227 3.735 3.960 0.003 0.000 0.215 165 G C 1.310 176.361 174.900 0.251 0.000 1.188 165 G CA 0.124 45.264 45.100 0.067 0.000 0.783 165 G HN 0.130 nan 8.290 nan 0.000 0.537 166 F N 0.999 121.021 119.950 0.121 0.000 2.126 166 F HA 0.050 4.580 4.527 0.004 0.000 0.299 166 F C 2.648 178.526 175.800 0.130 0.000 1.096 166 F CA 0.093 58.181 58.000 0.147 0.000 1.255 166 F CB -1.080 38.005 39.000 0.143 0.000 0.997 166 F HN 0.036 nan 8.300 nan 0.000 0.479 167 L N -0.317 121.072 121.223 0.277 0.000 1.970 167 L HA -0.248 4.094 4.340 0.003 0.000 0.212 167 L C 2.735 179.696 176.870 0.152 0.000 1.071 167 L CA 1.485 56.427 54.840 0.171 0.000 0.751 167 L CB -1.046 41.081 42.059 0.112 0.000 0.889 167 L HN 0.124 nan 8.230 nan 0.000 0.432 168 A N -0.813 122.092 122.820 0.142 0.000 1.940 168 A HA -0.294 4.028 4.320 0.003 0.000 0.219 168 A C 2.168 179.836 177.584 0.140 0.000 1.176 168 A CA 1.832 53.940 52.037 0.117 0.000 0.631 168 A CB -0.537 18.521 19.000 0.098 0.000 0.814 168 A HN 0.503 nan 8.150 nan 0.000 0.446 169 Q N -0.664 119.255 119.800 0.198 0.000 2.124 169 Q HA -0.069 4.273 4.340 0.003 0.000 0.202 169 Q C 2.011 178.155 176.000 0.239 0.000 0.977 169 Q CA 1.340 57.269 55.803 0.210 0.000 0.850 169 Q CB -0.269 28.620 28.738 0.251 0.000 0.901 169 Q HN 0.717 nan 8.270 nan 0.000 0.429 170 L N -0.701 120.657 121.223 0.224 0.000 2.093 170 L HA -0.230 4.112 4.340 0.003 0.000 0.208 170 L C 2.424 179.355 176.870 0.101 0.000 1.085 170 L CA 0.606 55.539 54.840 0.156 0.000 0.755 170 L CB -0.376 41.738 42.059 0.092 0.000 0.904 170 L HN 0.397 nan 8.230 nan 0.000 0.435 171 C N -0.446 118.908 119.300 0.090 0.000 2.425 171 C HA -0.148 4.314 4.460 0.003 0.000 0.277 171 C C 2.858 177.885 174.990 0.062 0.000 1.280 171 C CA 0.576 59.631 59.018 0.062 0.000 1.744 171 C CB -0.743 27.030 27.740 0.056 0.000 1.989 171 C HN 0.538 nan 8.230 nan 0.000 0.491 172 Q N -0.020 119.827 119.800 0.079 0.000 2.050 172 Q HA -0.204 4.137 4.340 0.003 0.000 0.202 172 Q C 2.239 178.283 176.000 0.073 0.000 0.980 172 Q CA 1.171 57.015 55.803 0.069 0.000 0.840 172 Q CB -0.484 28.298 28.738 0.073 0.000 0.898 172 Q HN 0.537 nan 8.270 nan 0.000 0.424 173 L N 1.787 123.075 121.223 0.108 0.000 2.012 173 L HA -0.218 4.123 4.340 0.003 0.000 0.210 173 L C 1.858 178.762 176.870 0.055 0.000 1.073 173 L CA 1.900 56.807 54.840 0.111 0.000 0.748 173 L CB -0.917 41.239 42.059 0.162 0.000 0.891 173 L HN 0.157 nan 8.230 nan 0.000 0.431 174 N N 0.009 118.733 118.700 0.041 0.000 2.061 174 N HA -0.202 4.539 4.740 0.003 0.000 0.193 174 N C 1.241 176.760 175.510 0.015 0.000 1.030 174 N CA 1.801 54.862 53.050 0.018 0.000 0.856 174 N CB -0.230 38.265 38.487 0.013 0.000 1.023 174 N HN 0.533 nan 8.380 nan 0.000 0.424 175 D N -0.988 119.425 120.400 0.022 0.000 2.355 175 D HA -0.027 4.615 4.640 0.003 0.000 0.218 175 D C 1.716 178.026 176.300 0.017 0.000 1.004 175 D CA 0.161 54.171 54.000 0.017 0.000 0.880 175 D CB -0.009 40.802 40.800 0.018 0.000 0.911 175 D HN 0.305 nan 8.370 nan 0.000 0.528 176 R N 0.643 121.157 120.500 0.023 0.000 2.056 176 R HA 0.020 4.362 4.340 0.003 0.000 0.227 176 R C 2.426 178.733 176.300 0.012 0.000 1.149 176 R CA 0.608 56.720 56.100 0.021 0.000 0.937 176 R CB -0.203 30.117 30.300 0.032 0.000 0.835 176 R HN 0.061 nan 8.270 nan 0.000 0.430 177 L N 0.221 121.450 121.223 0.010 0.000 1.978 177 L HA -0.242 4.100 4.340 0.003 0.000 0.218 177 L C 2.694 179.561 176.870 -0.005 0.000 1.075 177 L CA 1.782 56.621 54.840 -0.002 0.000 0.767 177 L CB -0.939 41.115 42.059 -0.009 0.000 0.890 177 L HN 0.370 nan 8.230 nan 0.000 0.434 178 A N -0.180 122.638 122.820 -0.003 0.000 1.908 178 A HA -0.247 4.075 4.320 0.003 0.000 0.218 178 A C 2.415 179.997 177.584 -0.003 0.000 1.181 178 A CA 1.992 54.026 52.037 -0.005 0.000 0.627 178 A CB -0.469 18.529 19.000 -0.003 0.000 0.818 178 A HN 0.363 nan 8.150 nan 0.000 0.445 179 K N -0.282 120.118 120.400 0.000 0.000 2.418 179 K HA -0.008 4.313 4.320 0.003 0.000 0.195 179 K C 0.889 177.489 176.600 -0.001 0.000 1.035 179 K CA 0.785 57.073 56.287 0.000 0.000 1.003 179 K CB -0.004 32.498 32.500 0.003 0.000 0.793 179 K HN 0.591 nan 8.250 nan 0.000 0.494 180 E N -0.281 119.918 120.200 -0.002 0.000 2.463 180 E HA 0.048 4.400 4.350 0.003 0.000 0.193 180 E C 0.320 176.916 176.600 -0.006 0.000 1.041 180 E CA 0.235 56.633 56.400 -0.003 0.000 0.879 180 E CB 0.521 30.219 29.700 -0.003 0.000 0.997 180 E HN 0.481 nan 8.360 nan 0.000 0.478 181 G N 2.699 111.495 108.800 -0.007 0.000 2.249 181 G HA2 -0.311 3.650 3.960 0.003 0.000 0.273 181 G HA3 -0.311 3.650 3.960 0.003 0.000 0.273 181 G C 0.715 175.607 174.900 -0.014 0.000 1.036 181 G CA 0.412 45.506 45.100 -0.010 0.000 0.824 181 G HN 0.187 nan 8.290 nan 0.000 0.504 182 K N -0.883 119.507 120.400 -0.015 0.000 2.374 182 K HA 0.303 4.625 4.320 0.003 0.000 0.196 182 K C 1.958 178.542 176.600 -0.027 0.000 1.023 182 K CA -0.186 56.087 56.287 -0.022 0.000 1.103 182 K CB 0.373 32.860 32.500 -0.021 0.000 0.848 182 K HN 0.485 nan 8.250 nan 0.000 0.528 183 L N 0.428 121.637 121.223 -0.023 0.000 2.615 183 L HA 0.117 4.458 4.340 0.003 0.000 0.155 183 L C 0.720 177.572 176.870 -0.030 0.000 1.194 183 L CA 0.058 54.883 54.840 -0.027 0.000 1.826 183 L CB 0.030 42.075 42.059 -0.022 0.000 2.324 183 L HN -0.006 nan 8.230 nan 0.000 0.520 184 K N 0.584 120.967 120.400 -0.027 0.000 2.031 184 K HA 0.108 4.430 4.320 0.003 0.000 0.328 184 K C -2.627 173.957 176.600 -0.026 0.000 1.837 184 K CA -0.645 55.626 56.287 -0.028 0.000 0.931 184 K CB 0.028 32.508 32.500 -0.034 0.000 1.381 184 K HN 0.231 nan 8.250 nan 0.000 0.403 185 P HA 0.000 nan 4.420 nan 0.000 0.216 185 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 185 P CB 0.000 31.691 31.700 -0.015 0.000 0.726