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 1pqm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRII DATA SEQUENCE TVFRTGTWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.712 176.300 -0.981 0.000 1.140 1 M CA 0.000 54.754 55.300 -0.910 0.000 0.988 1 M CB 0.000 31.716 32.600 -1.473 0.000 1.302 2 N N 1.742 119.937 118.700 -0.840 0.000 3.116 2 N HA 0.442 5.181 4.740 -0.002 0.000 0.244 2 N C -0.134 175.212 175.510 -0.273 0.000 1.485 2 N CA -0.681 52.137 53.050 -0.387 0.000 0.884 2 N CB 0.241 38.679 38.487 -0.082 0.000 1.415 2 N HN 0.552 nan 8.380 nan 0.000 0.524 3 I N -0.140 120.414 120.570 -0.028 0.000 2.248 3 I HA -0.079 4.090 4.170 -0.002 0.000 0.248 3 I C 1.143 177.143 176.117 -0.194 0.000 1.107 3 I CA 1.517 62.755 61.300 -0.104 0.000 1.373 3 I CB -0.544 37.359 38.000 -0.163 0.000 1.055 3 I HN 0.613 nan 8.210 nan 0.000 0.418 4 F N 0.890 120.783 119.950 -0.096 0.000 2.102 4 F HA -0.168 4.358 4.527 -0.001 0.000 0.298 4 F C 2.537 178.404 175.800 0.112 0.000 1.105 4 F CA 1.898 59.904 58.000 0.010 0.000 1.239 4 F CB -0.726 38.254 39.000 -0.035 0.000 0.991 4 F HN 0.111 nan 8.300 nan 0.000 0.474 5 E N -0.253 120.019 120.200 0.120 0.000 2.150 5 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 5 E C 2.189 178.736 176.600 -0.088 0.000 0.985 5 E CA 1.084 57.480 56.400 -0.007 0.000 0.814 5 E CB -0.229 29.391 29.700 -0.134 0.000 0.752 5 E HN 0.431 nan 8.360 nan 0.000 0.466 6 M N 0.572 120.044 119.600 -0.214 0.000 2.077 6 M HA -0.156 4.323 4.480 -0.002 0.000 0.261 6 M C 2.039 178.267 176.300 -0.121 0.000 1.070 6 M CA 1.495 56.594 55.300 -0.334 0.000 1.125 6 M CB 0.041 32.386 32.600 -0.425 0.000 1.339 6 M HN 0.120 nan 8.290 nan 0.000 0.409 7 L N -0.080 121.092 121.223 -0.085 0.000 2.201 7 L HA -0.161 4.178 4.340 -0.002 0.000 0.212 7 L C 2.582 179.381 176.870 -0.118 0.000 1.105 7 L CA 0.737 55.513 54.840 -0.106 0.000 0.775 7 L CB -0.539 41.388 42.059 -0.220 0.000 0.913 7 L HN 0.332 nan 8.230 nan 0.000 0.440 8 R N 0.903 121.365 120.500 -0.063 0.000 2.096 8 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 8 R C 1.960 178.213 176.300 -0.078 0.000 1.127 8 R CA 1.640 57.641 56.100 -0.164 0.000 0.968 8 R CB -0.536 29.729 30.300 -0.058 0.000 0.861 8 R HN 0.276 nan 8.270 nan 0.000 0.440 9 I N 0.462 121.033 120.570 0.002 0.000 2.202 9 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 9 I C 1.426 177.583 176.117 0.066 0.000 1.091 9 I CA 1.587 62.923 61.300 0.059 0.000 1.368 9 I CB -0.296 37.809 38.000 0.175 0.000 1.058 9 I HN 0.183 nan 8.210 nan 0.000 0.410 10 D N 0.415 120.876 120.400 0.103 0.000 2.178 10 D HA -0.132 4.507 4.640 -0.002 0.000 0.202 10 D C 2.037 178.373 176.300 0.060 0.000 0.974 10 D CA 1.073 55.136 54.000 0.105 0.000 0.841 10 D CB -0.070 40.824 40.800 0.156 0.000 0.953 10 D HN 0.362 nan 8.370 nan 0.000 0.478 11 E N 0.016 120.222 120.200 0.010 0.000 2.364 11 E HA 0.220 4.569 4.350 -0.002 0.000 0.196 11 E C 1.396 177.991 176.600 -0.009 0.000 0.990 11 E CA 0.465 56.886 56.400 0.035 0.000 0.886 11 E CB 0.735 30.452 29.700 0.029 0.000 0.866 11 E HN 0.188 nan 8.360 nan 0.000 0.493 12 G N 1.644 110.407 108.800 -0.063 0.000 2.741 12 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.222 12 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.222 12 G C -0.929 173.904 174.900 -0.112 0.000 1.364 12 G CA -0.115 44.931 45.100 -0.089 0.000 0.866 12 G HN 0.194 nan 8.290 nan 0.000 0.555 13 L N -0.181 120.975 121.223 -0.112 0.000 2.482 13 L HA 0.839 5.178 4.340 -0.002 0.000 0.269 13 L C -0.223 176.593 176.870 -0.090 0.000 0.967 13 L CA -0.586 54.205 54.840 -0.082 0.000 0.851 13 L CB 1.655 43.672 42.059 -0.070 0.000 1.242 13 L HN 0.799 nan 8.230 nan 0.000 0.404 14 R N 5.300 125.763 120.500 -0.061 0.000 2.532 14 R HA 0.504 4.843 4.340 -0.002 0.000 0.297 14 R C 0.080 176.435 176.300 0.093 0.000 0.984 14 R CA -0.698 55.363 56.100 -0.066 0.000 0.884 14 R CB 1.942 32.038 30.300 -0.339 0.000 1.182 14 R HN 0.713 nan 8.270 nan 0.000 0.442 15 L N 1.455 122.718 121.223 0.067 0.000 2.567 15 L HA 0.180 4.519 4.340 -0.002 0.000 0.225 15 L C 0.065 176.997 176.870 0.104 0.000 1.119 15 L CA 0.735 55.625 54.840 0.083 0.000 0.871 15 L CB -0.059 42.027 42.059 0.046 0.000 1.036 15 L HN 0.320 nan 8.230 nan 0.000 0.459 16 K N 0.108 120.588 120.400 0.133 0.000 2.259 16 K HA 0.478 4.797 4.320 -0.002 0.000 0.249 16 K C -0.337 176.400 176.600 0.227 0.000 0.942 16 K CA -0.618 55.750 56.287 0.135 0.000 0.816 16 K CB 2.411 34.973 32.500 0.103 0.000 1.155 16 K HN -0.128 nan 8.250 nan 0.000 0.428 17 I N 4.045 124.712 120.570 0.161 0.000 2.826 17 I HA -0.100 4.069 4.170 -0.002 0.000 0.295 17 I C -0.241 176.034 176.117 0.263 0.000 1.213 17 I CA 0.655 62.047 61.300 0.153 0.000 1.436 17 I CB -0.213 37.817 38.000 0.050 0.000 1.348 17 I HN 0.583 nan 8.210 nan 0.000 0.570 18 Y N 4.340 124.741 120.300 0.168 0.000 2.677 18 Y HA 0.666 5.215 4.550 -0.002 0.000 0.334 18 Y C -1.155 174.841 175.900 0.159 0.000 1.154 18 Y CA -1.568 56.620 58.100 0.147 0.000 1.070 18 Y CB 0.940 39.452 38.460 0.087 0.000 1.294 18 Y HN 0.235 nan 8.280 nan 0.000 0.475 19 K N 1.917 122.428 120.400 0.186 0.000 2.182 19 K HA 0.227 4.546 4.320 -0.002 0.000 0.262 19 K C -0.926 175.736 176.600 0.103 0.000 0.957 19 K CA -0.899 55.378 56.287 -0.017 0.000 0.842 19 K CB 1.226 33.653 32.500 -0.121 0.000 1.099 19 K HN 0.815 nan 8.250 nan 0.000 0.438 20 D N 0.510 120.905 120.400 -0.008 0.000 2.356 20 D HA -0.088 4.551 4.640 -0.002 0.000 0.258 20 D C 1.117 177.439 176.300 0.036 0.000 1.279 20 D CA -0.090 53.967 54.000 0.095 0.000 1.016 20 D CB 0.040 40.889 40.800 0.083 0.000 1.107 20 D HN 0.574 nan 8.370 nan 0.000 0.544 21 T N -3.268 111.321 114.554 0.058 0.000 2.962 21 T HA -0.107 4.242 4.350 -0.002 0.000 0.270 21 T C 1.025 175.683 174.700 -0.071 0.000 1.088 21 T CA 0.787 62.893 62.100 0.010 0.000 1.127 21 T CB -0.217 68.676 68.868 0.041 0.000 0.883 21 T HN 0.392 nan 8.240 nan 0.000 0.493 22 E N 0.886 120.998 120.200 -0.146 0.000 2.479 22 E HA 0.254 4.603 4.350 -0.002 0.000 0.193 22 E C 1.569 177.777 176.600 -0.654 0.000 1.049 22 E CA 0.516 56.704 56.400 -0.354 0.000 0.870 22 E CB 0.149 29.625 29.700 -0.374 0.000 0.944 22 E HN 0.735 nan 8.360 nan 0.000 0.492 23 G N 1.112 109.638 108.800 -0.455 0.000 2.141 23 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.242 23 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.242 23 G C -0.137 174.458 174.900 -0.508 0.000 0.982 23 G CA -0.057 44.780 45.100 -0.438 0.000 0.662 23 G HN 0.288 nan 8.290 nan 0.000 0.527 24 Y N -0.525 119.668 120.300 -0.179 0.000 2.334 24 Y HA 0.581 5.130 4.550 -0.002 0.000 0.328 24 Y C 0.982 176.745 175.900 -0.229 0.000 1.130 24 Y CA -1.447 56.525 58.100 -0.213 0.000 1.163 24 Y CB 0.857 39.254 38.460 -0.106 0.000 1.207 24 Y HN 0.169 nan 8.280 nan 0.000 0.471 25 Y N 1.827 122.179 120.300 0.087 0.000 2.620 25 Y HA 0.135 4.684 4.550 -0.002 0.000 0.330 25 Y C 0.590 176.403 175.900 -0.145 0.000 1.186 25 Y CA 0.535 58.605 58.100 -0.049 0.000 1.467 25 Y CB 0.510 38.960 38.460 -0.017 0.000 1.262 25 Y HN 0.568 nan 8.280 nan 0.000 0.550 26 T N 4.251 118.702 114.554 -0.172 0.000 2.787 26 T HA 0.655 5.004 4.350 -0.002 0.000 0.297 26 T C -1.397 173.042 174.700 -0.435 0.000 1.221 26 T CA -0.727 61.165 62.100 -0.346 0.000 1.006 26 T CB 2.032 70.525 68.868 -0.625 0.000 1.328 26 T HN 0.546 nan 8.240 nan 0.000 0.509 27 I N -0.622 119.877 120.570 -0.119 0.000 3.066 27 I HA 0.561 4.730 4.170 -0.002 0.000 0.307 27 I C 0.528 176.842 176.117 0.329 0.000 1.366 27 I CA 0.387 61.789 61.300 0.170 0.000 0.972 27 I CB 1.611 39.700 38.000 0.149 0.000 1.307 27 I HN 0.936 nan 8.210 nan 0.000 0.470 28 G N 4.341 113.342 108.800 0.335 0.000 2.556 28 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.283 28 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.283 28 G C -0.090 174.934 174.900 0.207 0.000 1.177 28 G CA 0.326 45.557 45.100 0.218 0.000 0.978 28 G HN 0.743 nan 8.290 nan 0.000 0.554 29 I N 2.744 123.387 120.570 0.121 0.000 2.325 29 I HA 0.461 4.630 4.170 -0.002 0.000 0.285 29 I C 1.451 177.694 176.117 0.209 0.000 1.128 29 I CA 0.784 62.061 61.300 -0.038 0.000 1.261 29 I CB 0.049 37.691 38.000 -0.597 0.000 1.529 29 I HN 1.778 nan 8.210 nan 0.000 0.557 30 G N 2.705 111.713 108.800 0.346 0.000 2.198 30 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.260 30 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.260 30 G C 0.167 175.259 174.900 0.321 0.000 1.025 30 G CA 0.012 45.361 45.100 0.415 0.000 0.769 30 G HN 0.745 nan 8.290 nan 0.000 0.507 31 H N -0.233 118.943 119.070 0.178 0.000 3.004 31 H HA 0.512 5.067 4.556 -0.002 0.000 0.267 31 H C 0.677 176.000 175.328 -0.009 0.000 1.165 31 H CA -0.848 55.241 56.048 0.068 0.000 1.450 31 H CB 0.339 30.157 29.762 0.094 0.000 1.488 31 H HN 0.337 nan 8.280 nan 0.000 0.478 32 L N 5.797 126.745 121.223 -0.460 0.000 2.513 32 L HA 0.041 4.380 4.340 -0.002 0.000 0.272 32 L C -0.093 176.535 176.870 -0.404 0.000 1.187 32 L CA 0.538 55.180 54.840 -0.330 0.000 0.895 32 L CB 0.144 42.047 42.059 -0.260 0.000 1.147 32 L HN 0.866 nan 8.230 nan 0.000 0.483 33 L N 3.229 124.360 121.223 -0.154 0.000 2.221 33 L HA 0.238 4.577 4.340 -0.002 0.000 0.202 33 L C 0.891 177.725 176.870 -0.059 0.000 1.074 33 L CA 0.806 55.610 54.840 -0.060 0.000 0.795 33 L CB -0.112 41.970 42.059 0.039 0.000 0.960 33 L HN 0.813 nan 8.230 nan 0.000 0.458 34 T N -2.120 112.409 114.554 -0.041 0.000 2.770 34 T HA 0.185 4.534 4.350 -0.002 0.000 0.323 34 T C -0.545 174.084 174.700 -0.119 0.000 1.683 34 T CA -0.647 61.414 62.100 -0.066 0.000 1.024 34 T CB 1.415 70.289 68.868 0.010 0.000 1.557 34 T HN -0.030 nan 8.240 nan 0.000 0.494 35 K N 0.826 121.075 120.400 -0.253 0.000 2.367 35 K HA 0.229 4.548 4.320 -0.002 0.000 0.194 35 K C 0.880 177.432 176.600 -0.080 0.000 1.027 35 K CA -0.082 55.908 56.287 -0.494 0.000 1.075 35 K CB 0.409 32.448 32.500 -0.769 0.000 0.845 35 K HN 0.456 nan 8.250 nan 0.000 0.529 36 S N 2.042 117.748 115.700 0.010 0.000 2.572 36 S HA 0.080 4.549 4.470 -0.002 0.000 0.279 36 S C -1.654 173.064 174.600 0.196 0.000 1.341 36 S CA -1.260 56.993 58.200 0.088 0.000 1.043 36 S CB 0.657 63.900 63.200 0.072 0.000 0.887 36 S HN 0.017 nan 8.310 nan 0.000 0.516 37 P HA 0.098 nan 4.420 nan 0.000 0.249 37 P C 0.047 177.533 177.300 0.311 0.000 1.229 37 P CA 0.058 63.278 63.100 0.199 0.000 0.788 37 P CB -0.050 31.716 31.700 0.110 0.000 1.072 38 S N 0.704 116.542 115.700 0.231 0.000 2.448 38 S HA 0.155 4.624 4.470 -0.002 0.000 0.279 38 S C 1.101 175.722 174.600 0.035 0.000 1.195 38 S CA -0.698 57.585 58.200 0.138 0.000 1.051 38 S CB 0.107 63.342 63.200 0.058 0.000 0.948 38 S HN -0.103 nan 8.310 nan 0.000 0.493 39 L N 5.980 127.150 121.223 -0.088 0.000 2.131 39 L HA 0.006 4.345 4.340 -0.002 0.000 0.210 39 L C 1.760 178.451 176.870 -0.299 0.000 1.092 39 L CA 1.866 56.406 54.840 -0.499 0.000 0.759 39 L CB -0.742 41.101 42.059 -0.359 0.000 0.903 39 L HN 0.650 nan 8.230 nan 0.000 0.435 40 N N 0.115 118.734 118.700 -0.136 0.000 2.188 40 N HA -0.075 4.664 4.740 -0.002 0.000 0.184 40 N C 1.867 177.329 175.510 -0.080 0.000 1.018 40 N CA 1.444 54.439 53.050 -0.091 0.000 0.858 40 N CB -0.456 38.004 38.487 -0.046 0.000 0.989 40 N HN 0.520 nan 8.380 nan 0.000 0.426 41 A N 0.692 123.477 122.820 -0.059 0.000 1.933 41 A HA 0.005 4.324 4.320 -0.002 0.000 0.218 41 A C 2.298 179.852 177.584 -0.051 0.000 1.175 41 A CA 1.887 53.904 52.037 -0.033 0.000 0.628 41 A CB -0.881 18.120 19.000 0.003 0.000 0.814 41 A HN 0.306 nan 8.150 nan 0.000 0.444 42 A N -0.203 122.550 122.820 -0.112 0.000 1.902 42 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 42 A C 2.100 179.621 177.584 -0.104 0.000 1.181 42 A CA 1.938 53.900 52.037 -0.124 0.000 0.623 42 A CB -0.413 18.386 19.000 -0.336 0.000 0.818 42 A HN 0.527 nan 8.150 nan 0.000 0.443 43 K N -0.430 119.890 120.400 -0.134 0.000 2.097 43 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 43 K C 2.432 179.006 176.600 -0.043 0.000 1.050 43 K CA 1.268 57.505 56.287 -0.083 0.000 0.938 43 K CB -0.211 32.237 32.500 -0.086 0.000 0.718 43 K HN 0.432 nan 8.250 nan 0.000 0.442 44 S N 0.840 116.515 115.700 -0.041 0.000 2.370 44 S HA -0.176 4.293 4.470 -0.002 0.000 0.226 44 S C 1.796 176.390 174.600 -0.009 0.000 1.033 44 S CA 1.256 59.443 58.200 -0.022 0.000 1.011 44 S CB -0.135 63.053 63.200 -0.020 0.000 0.852 44 S HN 0.202 nan 8.310 nan 0.000 0.457 45 E N 0.819 121.016 120.200 -0.006 0.000 2.077 45 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 45 E C 2.080 178.700 176.600 0.033 0.000 0.989 45 E CA 0.904 57.313 56.400 0.015 0.000 0.800 45 E CB -0.646 29.065 29.700 0.019 0.000 0.746 45 E HN 0.489 nan 8.360 nan 0.000 0.452 46 L N 1.951 123.188 121.223 0.024 0.000 2.017 46 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 46 L C 1.512 178.388 176.870 0.010 0.000 1.073 46 L CA 1.981 56.838 54.840 0.028 0.000 0.745 46 L CB -0.558 41.511 42.059 0.017 0.000 0.894 46 L HN -0.086 nan 8.230 nan 0.000 0.432 47 D N -0.325 120.076 120.400 0.001 0.000 2.144 47 D HA -0.233 4.406 4.640 -0.002 0.000 0.199 47 D C 2.114 178.414 176.300 -0.000 0.000 0.984 47 D CA 1.522 55.521 54.000 -0.002 0.000 0.834 47 D CB -0.151 40.646 40.800 -0.005 0.000 0.955 47 D HN 0.461 nan 8.370 nan 0.000 0.465 48 K N 0.711 121.113 120.400 0.004 0.000 2.097 48 K HA -0.042 4.277 4.320 -0.002 0.000 0.205 48 K C 1.948 178.552 176.600 0.006 0.000 1.050 48 K CA 1.196 57.487 56.287 0.005 0.000 0.938 48 K CB 0.008 32.513 32.500 0.008 0.000 0.718 48 K HN 0.026 nan 8.250 nan 0.000 0.442 49 A N 1.070 123.896 122.820 0.011 0.000 1.929 49 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 49 A C 1.943 179.509 177.584 -0.031 0.000 1.176 49 A CA 0.972 53.006 52.037 -0.005 0.000 0.628 49 A CB -0.239 18.757 19.000 -0.007 0.000 0.816 49 A HN 0.298 nan 8.150 nan 0.000 0.444 50 I N -1.478 119.078 120.570 -0.025 0.000 2.852 50 I HA 0.096 4.265 4.170 -0.002 0.000 0.264 50 I C 1.800 177.910 176.117 -0.012 0.000 1.179 50 I CA 1.444 62.731 61.300 -0.022 0.000 1.480 50 I CB -1.285 36.707 38.000 -0.015 0.000 1.111 50 I HN 0.522 nan 8.210 nan 0.000 0.441 51 G N 2.640 111.436 108.800 -0.007 0.000 2.130 51 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.216 51 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.216 51 G C 0.346 175.244 174.900 -0.003 0.000 0.999 51 G CA 0.343 45.441 45.100 -0.004 0.000 0.686 51 G HN 0.587 nan 8.290 nan 0.000 0.515 52 R N -1.791 118.707 120.500 -0.003 0.000 2.728 52 R HA 0.524 4.863 4.340 -0.002 0.000 0.274 52 R C -1.432 174.866 176.300 -0.003 0.000 1.030 52 R CA -1.089 55.009 56.100 -0.002 0.000 0.876 52 R CB 0.289 30.588 30.300 -0.002 0.000 1.259 52 R HN 0.006 nan 8.270 nan 0.000 0.468 53 N N 1.729 120.428 118.700 -0.003 0.000 2.439 53 N HA 0.082 4.821 4.740 -0.002 0.000 0.243 53 N C -0.889 174.619 175.510 -0.003 0.000 1.088 53 N CA 0.255 53.303 53.050 -0.004 0.000 0.940 53 N CB 1.174 39.659 38.487 -0.004 0.000 1.180 53 N HN 0.641 nan 8.380 nan 0.000 0.505 54 T N 0.164 114.716 114.554 -0.003 0.000 2.847 54 T HA 0.254 4.603 4.350 -0.002 0.000 0.279 54 T C 0.943 175.642 174.700 -0.003 0.000 0.984 54 T CA -0.783 61.317 62.100 -0.000 0.000 0.988 54 T CB 0.736 69.605 68.868 0.002 0.000 1.040 54 T HN 0.456 nan 8.240 nan 0.000 0.528 55 N N -0.355 118.345 118.700 0.001 0.000 2.376 55 N HA 0.256 4.995 4.740 -0.002 0.000 0.249 55 N C 1.220 176.730 175.510 -0.000 0.000 1.140 55 N CA -0.060 52.989 53.050 -0.001 0.000 0.870 55 N CB -0.315 38.173 38.487 0.003 0.000 1.124 55 N HN 1.292 nan 8.380 nan 0.000 0.505 56 G N -1.067 107.732 108.800 -0.002 0.000 2.143 56 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.248 56 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.248 56 G C -0.583 174.333 174.900 0.025 0.000 0.991 56 G CA 0.436 45.536 45.100 0.000 0.000 0.689 56 G HN 0.355 nan 8.290 nan 0.000 0.522 57 V N 1.490 121.419 119.914 0.025 0.000 2.709 57 V HA 0.806 4.925 4.120 -0.002 0.000 0.308 57 V C 0.455 176.567 176.094 0.031 0.000 1.062 57 V CA -0.446 61.875 62.300 0.035 0.000 0.901 57 V CB 1.994 33.834 31.823 0.029 0.000 1.003 57 V HN 0.728 nan 8.190 nan 0.000 0.425 58 I N 0.576 121.169 120.570 0.039 0.000 3.206 58 I HA 0.872 5.041 4.170 -0.002 0.000 0.313 58 I C 0.236 176.371 176.117 0.030 0.000 1.103 58 I CA -0.683 60.635 61.300 0.031 0.000 0.985 58 I CB 2.491 40.510 38.000 0.032 0.000 1.240 58 I HN 0.658 nan 8.210 nan 0.000 0.464 59 T N -1.244 113.325 114.554 0.024 0.000 2.847 59 T HA 0.276 4.625 4.350 -0.002 0.000 0.279 59 T C 0.778 175.494 174.700 0.028 0.000 0.984 59 T CA -0.448 61.665 62.100 0.022 0.000 0.988 59 T CB 1.734 70.612 68.868 0.016 0.000 1.040 59 T HN 0.910 nan 8.240 nan 0.000 0.528 60 K N 0.091 120.506 120.400 0.024 0.000 2.057 60 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 60 K C 1.403 178.025 176.600 0.037 0.000 1.049 60 K CA 1.722 58.026 56.287 0.028 0.000 0.931 60 K CB -0.322 32.189 32.500 0.019 0.000 0.714 60 K HN 0.601 nan 8.250 nan 0.000 0.440 61 D N 0.842 121.259 120.400 0.029 0.000 2.144 61 D HA -0.136 4.503 4.640 -0.002 0.000 0.199 61 D C 1.677 178.000 176.300 0.038 0.000 0.984 61 D CA 1.163 55.181 54.000 0.031 0.000 0.834 61 D CB -0.003 40.808 40.800 0.018 0.000 0.955 61 D HN 0.370 nan 8.370 nan 0.000 0.465 62 E N 0.331 120.550 120.200 0.031 0.000 2.072 62 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 62 E C 2.092 178.715 176.600 0.039 0.000 0.985 62 E CA 0.881 57.296 56.400 0.025 0.000 0.801 62 E CB -0.021 29.689 29.700 0.015 0.000 0.750 62 E HN 0.186 nan 8.360 nan 0.000 0.452 63 A N 1.470 124.323 122.820 0.055 0.000 1.883 63 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 63 A C 1.913 179.583 177.584 0.144 0.000 1.186 63 A CA 1.626 53.713 52.037 0.083 0.000 0.624 63 A CB -0.461 18.585 19.000 0.076 0.000 0.822 63 A HN 0.171 nan 8.150 nan 0.000 0.444 64 E N -0.610 119.677 120.200 0.144 0.000 2.153 64 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 64 E C 2.059 178.791 176.600 0.219 0.000 0.988 64 E CA 1.267 57.805 56.400 0.230 0.000 0.811 64 E CB -0.100 29.696 29.700 0.160 0.000 0.746 64 E HN 0.686 nan 8.360 nan 0.000 0.466 65 K N 1.064 121.538 120.400 0.123 0.000 2.026 65 K HA -0.133 4.186 4.320 -0.002 0.000 0.208 65 K C 2.077 178.736 176.600 0.099 0.000 1.048 65 K CA 0.943 57.282 56.287 0.087 0.000 0.929 65 K CB -0.021 32.503 32.500 0.040 0.000 0.713 65 K HN 0.081 nan 8.250 nan 0.000 0.439 66 L N 0.253 121.519 121.223 0.071 0.000 2.083 66 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 66 L C 2.405 179.413 176.870 0.230 0.000 1.083 66 L CA 1.192 56.043 54.840 0.018 0.000 0.752 66 L CB -0.459 41.486 42.059 -0.191 0.000 0.899 66 L HN 0.268 nan 8.230 nan 0.000 0.433 67 F N 1.144 121.190 119.950 0.159 0.000 2.134 67 F HA -0.255 4.271 4.527 -0.001 0.000 0.299 67 F C 2.202 178.191 175.800 0.315 0.000 1.097 67 F CA 1.687 59.858 58.000 0.284 0.000 1.264 67 F CB -0.068 39.093 39.000 0.268 0.000 1.001 67 F HN 0.129 nan 8.300 nan 0.000 0.479 68 N N -0.041 118.797 118.700 0.231 0.000 2.069 68 N HA -0.253 4.486 4.740 -0.002 0.000 0.191 68 N C 1.708 177.287 175.510 0.116 0.000 1.031 68 N CA 1.725 54.884 53.050 0.181 0.000 0.852 68 N CB -0.199 38.369 38.487 0.135 0.000 1.018 68 N HN 0.453 nan 8.380 nan 0.000 0.423 69 Q N 0.326 120.195 119.800 0.114 0.000 2.096 69 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 69 Q C 1.106 177.157 176.000 0.085 0.000 0.982 69 Q CA 1.209 57.061 55.803 0.082 0.000 0.850 69 Q CB 0.024 28.801 28.738 0.064 0.000 0.901 69 Q HN 0.413 nan 8.270 nan 0.000 0.422 70 D N -0.139 120.352 120.400 0.151 0.000 2.117 70 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 70 D C 1.978 178.364 176.300 0.142 0.000 0.987 70 D CA 0.874 54.956 54.000 0.137 0.000 0.829 70 D CB -0.170 40.751 40.800 0.201 0.000 0.961 70 D HN 0.048 nan 8.370 nan 0.000 0.460 71 V N 1.119 121.094 119.914 0.102 0.000 2.307 71 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 71 V C 2.160 178.219 176.094 -0.059 0.000 1.045 71 V CA 1.774 64.028 62.300 -0.077 0.000 1.024 71 V CB -0.427 31.005 31.823 -0.651 0.000 0.651 71 V HN 0.086 nan 8.190 nan 0.000 0.449 72 D N 0.349 120.735 120.400 -0.024 0.000 2.123 72 D HA -0.168 4.471 4.640 -0.002 0.000 0.196 72 D C 2.135 178.426 176.300 -0.016 0.000 0.992 72 D CA 1.694 55.693 54.000 -0.003 0.000 0.833 72 D CB -0.165 40.653 40.800 0.031 0.000 0.954 72 D HN 0.370 nan 8.370 nan 0.000 0.455 73 A N 0.422 123.237 122.820 -0.007 0.000 1.933 73 A HA 0.005 4.324 4.320 -0.002 0.000 0.218 73 A C 2.370 179.929 177.584 -0.041 0.000 1.175 73 A CA 2.346 54.369 52.037 -0.023 0.000 0.628 73 A CB -0.933 18.054 19.000 -0.022 0.000 0.814 73 A HN 0.314 nan 8.150 nan 0.000 0.444 74 A N -0.572 122.233 122.820 -0.026 0.000 1.873 74 A HA 0.014 4.333 4.320 -0.002 0.000 0.215 74 A C 2.230 179.764 177.584 -0.083 0.000 1.186 74 A CA 1.728 53.747 52.037 -0.029 0.000 0.616 74 A CB -0.964 18.073 19.000 0.062 0.000 0.823 74 A HN 0.384 nan 8.150 nan 0.000 0.442 75 V N 0.182 120.038 119.914 -0.097 0.000 2.287 75 V HA -0.309 3.810 4.120 -0.002 0.000 0.248 75 V C 2.649 178.632 176.094 -0.186 0.000 1.053 75 V CA 2.367 64.557 62.300 -0.183 0.000 1.027 75 V CB -0.870 30.881 31.823 -0.119 0.000 0.646 75 V HN 0.538 nan 8.190 nan 0.000 0.447 76 R N 0.104 120.541 120.500 -0.105 0.000 2.091 76 R HA -0.126 4.213 4.340 -0.002 0.000 0.238 76 R C 2.472 178.718 176.300 -0.090 0.000 1.136 76 R CA 1.520 57.570 56.100 -0.083 0.000 0.959 76 R CB -0.854 29.418 30.300 -0.047 0.000 0.856 76 R HN 0.604 nan 8.270 nan 0.000 0.437 77 G N 1.078 109.825 108.800 -0.088 0.000 2.402 77 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.216 77 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.216 77 G C 1.450 176.292 174.900 -0.096 0.000 1.162 77 G CA 0.517 45.570 45.100 -0.078 0.000 0.777 77 G HN 0.151 nan 8.290 nan 0.000 0.539 78 I N 0.515 120.997 120.570 -0.148 0.000 2.163 78 I HA -0.177 3.992 4.170 -0.002 0.000 0.243 78 I C 2.668 178.688 176.117 -0.162 0.000 1.085 78 I CA 0.894 62.084 61.300 -0.182 0.000 1.347 78 I CB -0.194 37.593 38.000 -0.356 0.000 1.044 78 I HN 0.121 nan 8.210 nan 0.000 0.408 79 L N -0.095 121.012 121.223 -0.193 0.000 2.191 79 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 79 L C 2.430 179.266 176.870 -0.057 0.000 1.103 79 L CA 1.223 55.994 54.840 -0.114 0.000 0.769 79 L CB -0.549 41.449 42.059 -0.101 0.000 0.908 79 L HN 0.183 nan 8.230 nan 0.000 0.438 80 R N -0.568 119.898 120.500 -0.058 0.000 2.297 80 R HA 0.048 4.387 4.340 -0.002 0.000 0.197 80 R C 0.683 176.967 176.300 -0.027 0.000 0.943 80 R CA -0.101 55.978 56.100 -0.035 0.000 1.038 80 R CB -0.039 30.241 30.300 -0.034 0.000 0.957 80 R HN 0.262 nan 8.270 nan 0.000 0.484 81 N N 0.606 119.287 118.700 -0.032 0.000 2.419 81 N HA 0.086 4.825 4.740 -0.002 0.000 0.264 81 N C 0.353 175.859 175.510 -0.007 0.000 1.031 81 N CA 0.046 53.084 53.050 -0.020 0.000 0.951 81 N CB 1.718 40.190 38.487 -0.025 0.000 1.101 81 N HN 0.027 nan 8.380 nan 0.000 0.488 82 A N 4.242 127.061 122.820 -0.002 0.000 2.067 82 A HA -0.114 4.205 4.320 -0.002 0.000 0.219 82 A C 1.802 179.392 177.584 0.011 0.000 1.158 82 A CA 1.345 53.385 52.037 0.005 0.000 0.661 82 A CB 0.046 19.048 19.000 0.004 0.000 0.801 82 A HN 0.710 nan 8.150 nan 0.000 0.452 83 K N -0.560 119.846 120.400 0.010 0.000 2.211 83 K HA 0.259 4.577 4.320 -0.002 0.000 0.201 83 K C 1.523 178.137 176.600 0.023 0.000 1.052 83 K CA 0.637 56.933 56.287 0.016 0.000 0.973 83 K CB -0.104 32.406 32.500 0.016 0.000 0.766 83 K HN 0.441 nan 8.250 nan 0.000 0.466 84 L N 0.484 121.718 121.223 0.018 0.000 2.249 84 L HA 0.087 4.426 4.340 -0.002 0.000 0.207 84 L C 2.341 179.250 176.870 0.065 0.000 1.090 84 L CA 0.551 55.410 54.840 0.031 0.000 0.802 84 L CB -0.223 41.836 42.059 -0.001 0.000 0.947 84 L HN 0.073 nan 8.230 nan 0.000 0.453 85 K N 0.993 121.419 120.400 0.044 0.000 2.020 85 K HA -0.170 4.148 4.320 -0.002 0.000 0.212 85 K C -0.551 176.125 176.600 0.128 0.000 1.050 85 K CA 1.750 58.085 56.287 0.079 0.000 0.929 85 K CB -0.836 31.689 32.500 0.041 0.000 0.714 85 K HN 0.139 nan 8.250 nan 0.000 0.443 86 P HA -0.150 nan 4.420 nan 0.000 0.215 86 P C 1.550 178.900 177.300 0.083 0.000 1.153 86 P CA 1.212 64.355 63.100 0.071 0.000 0.853 86 P CB -0.093 31.631 31.700 0.041 0.000 0.788 87 V N -0.921 119.047 119.914 0.090 0.000 2.295 87 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 87 V C 2.586 178.764 176.094 0.140 0.000 1.049 87 V CA 1.811 64.167 62.300 0.093 0.000 1.024 87 V CB -1.657 30.212 31.823 0.077 0.000 0.648 87 V HN -0.015 nan 8.190 nan 0.000 0.447 88 Y N 1.477 121.804 120.300 0.046 0.000 2.114 88 Y HA -0.301 4.247 4.550 -0.003 0.000 0.282 88 Y C 2.459 178.391 175.900 0.053 0.000 1.165 88 Y CA 2.199 60.332 58.100 0.055 0.000 1.148 88 Y CB -0.250 38.233 38.460 0.037 0.000 0.972 88 Y HN 0.290 nan 8.280 nan 0.000 0.504 89 D N -0.699 119.786 120.400 0.141 0.000 2.218 89 D HA -0.169 4.470 4.640 -0.002 0.000 0.204 89 D C 2.385 178.677 176.300 -0.013 0.000 0.976 89 D CA 1.540 55.564 54.000 0.039 0.000 0.853 89 D CB -0.436 40.420 40.800 0.095 0.000 0.939 89 D HN 0.491 nan 8.370 nan 0.000 0.481 90 S N -0.524 115.187 115.700 0.019 0.000 2.481 90 S HA -0.017 4.452 4.470 -0.002 0.000 0.231 90 S C 1.062 175.687 174.600 0.041 0.000 0.996 90 S CA -0.015 58.202 58.200 0.029 0.000 0.942 90 S CB -0.167 63.058 63.200 0.041 0.000 0.768 90 S HN 0.098 nan 8.310 nan 0.000 0.520 91 L N 2.730 123.954 121.223 0.002 0.000 2.439 91 L HA 0.363 4.702 4.340 -0.002 0.000 0.259 91 L C 0.564 177.394 176.870 -0.067 0.000 1.129 91 L CA -0.915 53.937 54.840 0.019 0.000 0.803 91 L CB 0.452 42.511 42.059 -0.000 0.000 1.161 91 L HN 0.395 nan 8.230 nan 0.000 0.462 92 D N 0.781 121.149 120.400 -0.054 0.000 2.377 92 D HA 0.095 4.734 4.640 -0.002 0.000 0.245 92 D C 0.724 176.936 176.300 -0.146 0.000 1.196 92 D CA -0.158 53.788 54.000 -0.090 0.000 0.962 92 D CB 1.478 42.220 40.800 -0.096 0.000 1.127 92 D HN 0.574 nan 8.370 nan 0.000 0.471 93 A N 0.973 123.722 122.820 -0.118 0.000 1.940 93 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 93 A C 2.321 179.826 177.584 -0.131 0.000 1.176 93 A CA 1.519 53.497 52.037 -0.098 0.000 0.631 93 A CB -0.835 18.154 19.000 -0.018 0.000 0.814 93 A HN 0.453 nan 8.150 nan 0.000 0.446 94 V N -0.067 119.707 119.914 -0.234 0.000 2.307 94 V HA -0.246 3.873 4.120 -0.002 0.000 0.245 94 V C 2.595 178.366 176.094 -0.538 0.000 1.045 94 V CA 2.164 64.155 62.300 -0.516 0.000 1.024 94 V CB -0.812 30.575 31.823 -0.727 0.000 0.651 94 V HN 0.536 nan 8.190 nan 0.000 0.449 95 R N -0.249 120.012 120.500 -0.398 0.000 2.120 95 R HA -0.096 4.243 4.340 -0.002 0.000 0.234 95 R C 2.510 178.712 176.300 -0.164 0.000 1.123 95 R CA 1.139 57.050 56.100 -0.315 0.000 0.975 95 R CB -0.357 29.864 30.300 -0.132 0.000 0.866 95 R HN 0.468 nan 8.270 nan 0.000 0.446 96 R N 0.530 120.944 120.500 -0.144 0.000 2.091 96 R HA -0.121 4.218 4.340 -0.002 0.000 0.238 96 R C 2.369 178.697 176.300 0.047 0.000 1.136 96 R CA 1.508 57.560 56.100 -0.080 0.000 0.959 96 R CB -0.394 29.722 30.300 -0.307 0.000 0.856 96 R HN 0.215 nan 8.270 nan 0.000 0.437 97 A N 1.142 123.933 122.820 -0.048 0.000 1.908 97 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 97 A C 2.372 179.897 177.584 -0.098 0.000 1.181 97 A CA 1.781 53.815 52.037 -0.004 0.000 0.627 97 A CB -0.706 18.370 19.000 0.126 0.000 0.818 97 A HN 0.426 nan 8.150 nan 0.000 0.445 98 A N -0.648 121.982 122.820 -0.316 0.000 1.908 98 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 98 A C 2.147 179.607 177.584 -0.206 0.000 1.181 98 A CA 1.837 53.583 52.037 -0.487 0.000 0.627 98 A CB -0.606 17.610 19.000 -1.307 0.000 0.818 98 A HN 0.659 nan 8.150 nan 0.000 0.445 99 L N -0.179 121.068 121.223 0.040 0.000 2.093 99 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 99 L C 2.222 179.157 176.870 0.108 0.000 1.085 99 L CA 1.557 56.544 54.840 0.245 0.000 0.755 99 L CB -0.381 41.895 42.059 0.362 0.000 0.904 99 L HN 0.441 nan 8.230 nan 0.000 0.435 100 I N -0.324 120.307 120.570 0.102 0.000 2.226 100 I HA -0.310 3.859 4.170 -0.002 0.000 0.245 100 I C 2.369 178.521 176.117 0.057 0.000 1.100 100 I CA 1.375 62.710 61.300 0.059 0.000 1.374 100 I CB -0.617 37.407 38.000 0.040 0.000 1.057 100 I HN 0.433 nan 8.210 nan 0.000 0.413 101 N N 1.358 120.072 118.700 0.023 0.000 2.104 101 N HA -0.200 4.539 4.740 -0.002 0.000 0.190 101 N C 1.955 177.522 175.510 0.095 0.000 1.024 101 N CA 1.751 54.825 53.050 0.040 0.000 0.853 101 N CB -0.099 38.402 38.487 0.023 0.000 1.008 101 N HN 0.292 nan 8.380 nan 0.000 0.424 102 M N -0.061 119.548 119.600 0.015 0.000 2.108 102 M HA -0.140 4.339 4.480 -0.002 0.000 0.261 102 M C 2.203 178.449 176.300 -0.091 0.000 1.066 102 M CA 1.143 56.362 55.300 -0.134 0.000 1.107 102 M CB -0.176 32.224 32.600 -0.334 0.000 1.356 102 M HN -0.043 nan 8.290 nan 0.000 0.406 103 V N -0.283 119.613 119.914 -0.030 0.000 2.427 103 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 103 V C 2.075 178.209 176.094 0.066 0.000 1.051 103 V CA 1.693 63.984 62.300 -0.014 0.000 1.048 103 V CB -0.730 31.083 31.823 -0.017 0.000 0.666 103 V HN 0.375 nan 8.190 nan 0.000 0.456 104 F N 0.647 120.581 119.950 -0.026 0.000 2.171 104 F HA -0.200 4.326 4.527 -0.002 0.000 0.300 104 F C 2.515 178.335 175.800 0.034 0.000 1.090 104 F CA 2.258 60.266 58.000 0.012 0.000 1.293 104 F CB -0.172 38.855 39.000 0.044 0.000 1.013 104 F HN 0.134 nan 8.300 nan 0.000 0.486 105 Q N -0.427 119.575 119.800 0.337 0.000 2.083 105 Q HA -0.126 4.213 4.340 -0.002 0.000 0.198 105 Q C 1.798 177.874 176.000 0.127 0.000 0.969 105 Q CA 1.615 57.577 55.803 0.266 0.000 0.838 105 Q CB 0.021 28.931 28.738 0.287 0.000 0.900 105 Q HN 0.477 nan 8.270 nan 0.000 0.436 106 M N -0.979 118.648 119.600 0.044 0.000 2.331 106 M HA 0.267 4.746 4.480 -0.002 0.000 0.266 106 M C 0.271 176.567 176.300 -0.007 0.000 1.055 106 M CA 0.449 55.760 55.300 0.018 0.000 1.048 106 M CB 1.842 34.418 32.600 -0.039 0.000 1.460 106 M HN 0.253 nan 8.290 nan 0.000 0.519 107 G N 1.834 110.615 108.800 -0.032 0.000 2.692 107 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.686 107 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.686 107 G C 0.100 174.976 174.900 -0.039 0.000 1.243 107 G CA -0.012 45.062 45.100 -0.044 0.000 0.782 107 G HN 0.517 nan 8.290 nan 0.000 0.625 108 E N -0.030 120.145 120.200 -0.042 0.000 2.049 108 E HA -0.191 4.158 4.350 -0.002 0.000 0.198 108 E C 2.305 178.893 176.600 -0.019 0.000 1.007 108 E CA 2.344 58.721 56.400 -0.038 0.000 0.809 108 E CB -0.333 29.342 29.700 -0.043 0.000 0.749 108 E HN 0.596 nan 8.360 nan 0.000 0.450 109 T N 0.017 114.564 114.554 -0.012 0.000 2.684 109 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 109 T C 1.650 176.369 174.700 0.032 0.000 1.036 109 T CA 1.517 63.620 62.100 0.006 0.000 1.148 109 T CB -0.812 68.056 68.868 -0.000 0.000 0.863 109 T HN 0.502 nan 8.240 nan 0.000 0.436 110 G N 1.005 109.826 108.800 0.036 0.000 2.514 110 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 110 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 110 G C 1.704 176.686 174.900 0.137 0.000 1.198 110 G CA 1.226 46.378 45.100 0.087 0.000 0.780 110 G HN 0.455 nan 8.290 nan 0.000 0.565 111 V N 1.650 121.570 119.914 0.010 0.000 2.407 111 V HA -0.107 4.012 4.120 -0.002 0.000 0.248 111 V C 3.291 179.423 176.094 0.063 0.000 1.055 111 V CA 1.866 64.124 62.300 -0.069 0.000 1.049 111 V CB -0.935 30.770 31.823 -0.197 0.000 0.662 111 V HN 0.484 nan 8.190 nan 0.000 0.455 112 A N 0.647 123.498 122.820 0.051 0.000 2.125 112 A HA -0.031 4.288 4.320 -0.002 0.000 0.219 112 A C 2.213 179.853 177.584 0.093 0.000 1.156 112 A CA 1.511 53.582 52.037 0.056 0.000 0.671 112 A CB -0.823 18.193 19.000 0.026 0.000 0.794 112 A HN 0.566 nan 8.150 nan 0.000 0.459 113 G N -2.215 106.669 108.800 0.140 0.000 2.920 113 G HA2 0.125 4.084 3.960 -0.002 0.000 0.208 113 G HA3 0.125 4.084 3.960 -0.002 0.000 0.208 113 G C 0.500 175.457 174.900 0.096 0.000 1.159 113 G CA -0.085 45.076 45.100 0.101 0.000 0.784 113 G HN 0.450 nan 8.290 nan 0.000 0.535 114 F N 1.979 121.910 119.950 -0.032 0.000 2.913 114 F HA 0.157 4.682 4.527 -0.003 0.000 0.306 114 F C 2.080 177.859 175.800 -0.035 0.000 1.205 114 F CA -0.386 57.595 58.000 -0.033 0.000 1.359 114 F CB -0.056 38.907 39.000 -0.062 0.000 1.260 114 F HN -0.021 nan 8.300 nan 0.000 0.545 115 T N -0.578 114.025 114.554 0.082 0.000 2.620 115 T HA -0.296 4.053 4.350 -0.002 0.000 0.267 115 T C 1.956 176.672 174.700 0.026 0.000 1.044 115 T CA 1.870 63.995 62.100 0.042 0.000 1.161 115 T CB -0.142 68.731 68.868 0.010 0.000 0.862 115 T HN 0.359 nan 8.240 nan 0.000 0.438 116 N N 0.767 119.474 118.700 0.012 0.000 2.188 116 N HA -0.009 4.730 4.740 -0.002 0.000 0.184 116 N C 2.229 177.746 175.510 0.012 0.000 1.018 116 N CA 1.014 54.064 53.050 0.001 0.000 0.858 116 N CB -0.520 37.959 38.487 -0.014 0.000 0.989 116 N HN 0.301 nan 8.380 nan 0.000 0.426 117 S N 1.288 117.020 115.700 0.054 0.000 2.368 117 S HA 0.043 4.512 4.470 -0.002 0.000 0.224 117 S C 2.149 176.740 174.600 -0.015 0.000 1.029 117 S CA 0.543 58.775 58.200 0.054 0.000 0.988 117 S CB -0.219 63.084 63.200 0.173 0.000 0.838 117 S HN 0.236 nan 8.310 nan 0.000 0.462 118 L N 1.056 122.284 121.223 0.008 0.000 2.042 118 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 118 L C 2.738 179.587 176.870 -0.035 0.000 1.076 118 L CA 1.452 56.276 54.840 -0.025 0.000 0.749 118 L CB -0.463 41.602 42.059 0.010 0.000 0.893 118 L HN 0.268 nan 8.230 nan 0.000 0.432 119 R N 0.285 120.769 120.500 -0.026 0.000 2.081 119 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 119 R C 2.343 178.600 176.300 -0.072 0.000 1.131 119 R CA 1.515 57.591 56.100 -0.041 0.000 0.960 119 R CB -0.162 30.119 30.300 -0.033 0.000 0.856 119 R HN 0.252 nan 8.270 nan 0.000 0.436 120 M N 0.438 119.994 119.600 -0.073 0.000 2.159 120 M HA -0.165 4.314 4.480 -0.002 0.000 0.263 120 M C 2.160 178.358 176.300 -0.170 0.000 1.063 120 M CA 1.511 56.745 55.300 -0.111 0.000 1.110 120 M CB -0.132 32.423 32.600 -0.075 0.000 1.374 120 M HN 0.198 nan 8.290 nan 0.000 0.411 121 L N -0.482 120.670 121.223 -0.118 0.000 2.093 121 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 121 L C 2.613 179.411 176.870 -0.120 0.000 1.085 121 L CA 1.350 56.147 54.840 -0.071 0.000 0.755 121 L CB -0.618 41.401 42.059 -0.066 0.000 0.904 121 L HN 0.377 nan 8.230 nan 0.000 0.435 122 Q N -0.007 119.739 119.800 -0.091 0.000 2.167 122 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 122 Q C 2.044 177.956 176.000 -0.147 0.000 0.970 122 Q CA 1.322 57.081 55.803 -0.072 0.000 0.855 122 Q CB 0.107 28.822 28.738 -0.038 0.000 0.911 122 Q HN 0.505 nan 8.270 nan 0.000 0.438 123 Q N -0.096 119.580 119.800 -0.206 0.000 2.451 123 Q HA 0.005 4.344 4.340 -0.002 0.000 0.206 123 Q C -0.343 175.413 176.000 -0.408 0.000 0.947 123 Q CA 0.404 56.066 55.803 -0.237 0.000 0.937 123 Q CB 0.411 29.032 28.738 -0.195 0.000 1.025 123 Q HN 0.236 nan 8.270 nan 0.000 0.511 124 K N 0.209 120.191 120.400 -0.696 0.000 3.192 124 K HA -0.191 4.128 4.320 -0.002 0.000 0.278 124 K C -0.694 175.103 176.600 -1.337 0.000 1.164 124 K CA 0.468 55.883 56.287 -1.453 0.000 0.816 124 K CB -1.261 30.702 32.500 -0.895 0.000 1.256 124 K HN 0.236 nan 8.250 nan 0.000 0.497 125 R N 0.397 120.428 120.500 -0.781 0.000 3.570 125 R HA 0.085 4.424 4.340 -0.002 0.000 0.233 125 R C 0.710 176.867 176.300 -0.238 0.000 1.492 125 R CA -0.315 55.537 56.100 -0.414 0.000 1.504 125 R CB -0.202 29.962 30.300 -0.225 0.000 1.314 125 R HN 0.282 nan 8.270 nan 0.000 0.687 126 W N 0.715 122.018 121.300 0.004 0.000 2.317 126 W HA -0.221 4.439 4.660 -0.000 0.000 0.318 126 W C 1.254 177.790 176.519 0.027 0.000 1.227 126 W CA 0.573 57.931 57.345 0.021 0.000 1.269 126 W CB -0.097 29.386 29.460 0.037 0.000 1.155 126 W HN 0.357 nan 8.180 nan 0.000 0.484 127 D N 0.018 120.548 120.400 0.217 0.000 2.144 127 D HA -0.136 4.503 4.640 -0.002 0.000 0.200 127 D C 1.815 178.169 176.300 0.090 0.000 0.978 127 D CA 1.421 55.505 54.000 0.139 0.000 0.833 127 D CB -0.530 40.327 40.800 0.095 0.000 0.961 127 D HN 0.284 nan 8.370 nan 0.000 0.470 128 E N 0.394 120.624 120.200 0.050 0.000 2.106 128 E HA -0.073 4.276 4.350 -0.002 0.000 0.192 128 E C 2.080 178.701 176.600 0.036 0.000 0.984 128 E CA 0.841 57.255 56.400 0.023 0.000 0.806 128 E CB -0.029 29.663 29.700 -0.015 0.000 0.750 128 E HN 0.196 nan 8.360 nan 0.000 0.458 129 A N 1.583 124.434 122.820 0.052 0.000 1.908 129 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 129 A C 2.408 180.053 177.584 0.102 0.000 1.181 129 A CA 1.745 53.818 52.037 0.059 0.000 0.627 129 A CB -0.706 18.344 19.000 0.085 0.000 0.818 129 A HN 0.301 nan 8.150 nan 0.000 0.445 130 A N -0.661 122.245 122.820 0.144 0.000 1.908 130 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 130 A C 2.254 179.890 177.584 0.088 0.000 1.181 130 A CA 1.907 54.038 52.037 0.155 0.000 0.627 130 A CB -0.984 18.112 19.000 0.160 0.000 0.818 130 A HN 0.410 nan 8.150 nan 0.000 0.445 131 V N 1.035 120.979 119.914 0.050 0.000 2.358 131 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 131 V C 2.495 178.586 176.094 -0.006 0.000 1.047 131 V CA 2.116 64.416 62.300 -0.001 0.000 1.035 131 V CB -0.873 30.951 31.823 0.001 0.000 0.658 131 V HN 0.748 nan 8.190 nan 0.000 0.452 132 N N 0.116 118.835 118.700 0.031 0.000 2.188 132 N HA -0.118 4.621 4.740 -0.002 0.000 0.184 132 N C 1.895 177.466 175.510 0.101 0.000 1.018 132 N CA 1.256 54.330 53.050 0.040 0.000 0.858 132 N CB -0.047 38.463 38.487 0.038 0.000 0.989 132 N HN 0.420 nan 8.380 nan 0.000 0.426 133 L N 0.862 122.192 121.223 0.179 0.000 2.127 133 L HA -0.121 4.218 4.340 -0.002 0.000 0.211 133 L C 2.459 179.547 176.870 0.364 0.000 1.089 133 L CA 1.186 56.259 54.840 0.389 0.000 0.757 133 L CB -0.317 42.014 42.059 0.454 0.000 0.899 133 L HN 0.176 nan 8.230 nan 0.000 0.434 134 A N -0.571 122.261 122.820 0.019 0.000 2.119 134 A HA -0.097 4.222 4.320 -0.002 0.000 0.217 134 A C 1.316 178.744 177.584 -0.260 0.000 1.153 134 A CA 0.694 52.463 52.037 -0.448 0.000 0.692 134 A CB -0.240 18.242 19.000 -0.863 0.000 0.799 134 A HN 0.260 nan 8.150 nan 0.000 0.458 135 K N 1.796 122.163 120.400 -0.056 0.000 2.502 135 K HA 0.244 4.563 4.320 -0.002 0.000 0.244 135 K C -0.616 176.008 176.600 0.040 0.000 1.249 135 K CA 0.202 56.477 56.287 -0.019 0.000 1.193 135 K CB -0.104 32.378 32.500 -0.030 0.000 1.674 135 K HN 0.496 nan 8.250 nan 0.000 0.302 136 S N -1.176 114.610 115.700 0.143 0.000 2.570 136 S HA 0.287 4.756 4.470 -0.002 0.000 0.270 136 S C 0.514 175.269 174.600 0.257 0.000 1.149 136 S CA -1.188 57.124 58.200 0.187 0.000 0.837 136 S CB 1.966 65.413 63.200 0.411 0.000 1.124 136 S HN 0.477 nan 8.310 nan 0.000 0.465 137 R N -0.088 120.538 120.500 0.210 0.000 2.096 137 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 137 R C 1.842 178.326 176.300 0.307 0.000 1.127 137 R CA 2.006 58.230 56.100 0.207 0.000 0.968 137 R CB -0.461 29.941 30.300 0.169 0.000 0.861 137 R HN 0.802 nan 8.270 nan 0.000 0.440 138 W N 0.639 122.082 121.300 0.238 0.000 2.318 138 W HA -0.318 4.342 4.660 -0.000 0.000 0.313 138 W C 1.850 178.507 176.519 0.230 0.000 1.221 138 W CA 1.980 59.480 57.345 0.260 0.000 1.266 138 W CB -0.910 28.787 29.460 0.395 0.000 1.150 138 W HN 0.209 nan 8.180 nan 0.000 0.496 139 Y N 1.549 121.845 120.300 -0.006 0.000 2.200 139 Y HA -0.210 4.339 4.550 -0.001 0.000 0.290 139 Y C 2.185 177.987 175.900 -0.163 0.000 1.137 139 Y CA 2.703 60.617 58.100 -0.311 0.000 1.163 139 Y CB -0.966 37.433 38.460 -0.102 0.000 0.988 139 Y HN 0.015 nan 8.280 nan 0.000 0.518 140 N N -0.508 118.258 118.700 0.109 0.000 2.188 140 N HA -0.180 4.559 4.740 -0.002 0.000 0.184 140 N C 1.671 177.135 175.510 -0.077 0.000 1.018 140 N CA 1.477 54.535 53.050 0.012 0.000 0.858 140 N CB -0.102 38.443 38.487 0.096 0.000 0.989 140 N HN 0.354 nan 8.380 nan 0.000 0.426 141 Q N -0.448 119.334 119.800 -0.031 0.000 2.137 141 Q HA 0.031 4.370 4.340 -0.002 0.000 0.198 141 Q C 0.445 176.389 176.000 -0.094 0.000 0.960 141 Q CA 1.089 56.874 55.803 -0.031 0.000 0.847 141 Q CB -0.120 28.644 28.738 0.044 0.000 0.915 141 Q HN 0.449 nan 8.270 nan 0.000 0.448 142 T N -1.696 112.749 114.554 -0.182 0.000 3.401 142 T HA 0.293 4.642 4.350 -0.002 0.000 0.341 142 T C -2.272 172.171 174.700 -0.429 0.000 1.674 142 T CA -1.580 60.385 62.100 -0.224 0.000 1.600 142 T CB 1.486 70.288 68.868 -0.111 0.000 0.974 142 T HN -0.090 nan 8.240 nan 0.000 0.672 143 P HA -0.060 nan 4.420 nan 0.000 0.216 143 P C 1.149 178.158 177.300 -0.486 0.000 1.153 143 P CA 0.979 63.651 63.100 -0.715 0.000 0.844 143 P CB 0.243 31.539 31.700 -0.674 0.000 0.787 144 N N 0.108 118.631 118.700 -0.296 0.000 2.120 144 N HA -0.155 4.584 4.740 -0.002 0.000 0.188 144 N C 2.031 177.430 175.510 -0.185 0.000 1.024 144 N CA 1.068 53.995 53.050 -0.205 0.000 0.852 144 N CB -0.876 37.524 38.487 -0.146 0.000 1.003 144 N HN 0.200 nan 8.380 nan 0.000 0.424 145 R N 0.734 121.132 120.500 -0.170 0.000 2.066 145 R HA 0.019 4.357 4.340 -0.002 0.000 0.232 145 R C 1.995 178.231 176.300 -0.107 0.000 1.131 145 R CA 1.373 57.424 56.100 -0.082 0.000 0.955 145 R CB -0.277 30.029 30.300 0.010 0.000 0.851 145 R HN 0.163 nan 8.270 nan 0.000 0.432 146 A N 1.362 123.951 122.820 -0.386 0.000 1.908 146 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 146 A C 2.028 179.509 177.584 -0.171 0.000 1.181 146 A CA 1.772 53.404 52.037 -0.675 0.000 0.627 146 A CB -0.410 17.743 19.000 -1.412 0.000 0.818 146 A HN 0.387 nan 8.150 nan 0.000 0.445 147 K N -0.769 119.556 120.400 -0.126 0.000 2.057 147 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 147 K C 2.361 178.974 176.600 0.022 0.000 1.049 147 K CA 1.470 57.771 56.287 0.023 0.000 0.931 147 K CB -0.183 32.304 32.500 -0.022 0.000 0.714 147 K HN 0.411 nan 8.250 nan 0.000 0.440 148 R N 0.451 120.925 120.500 -0.042 0.000 2.073 148 R HA -0.070 4.269 4.340 -0.002 0.000 0.234 148 R C 2.282 178.646 176.300 0.107 0.000 1.134 148 R CA 1.122 57.177 56.100 -0.074 0.000 0.952 148 R CB -0.277 29.835 30.300 -0.313 0.000 0.850 148 R HN 0.146 nan 8.270 nan 0.000 0.433 149 I N 1.047 121.738 120.570 0.202 0.000 2.208 149 I HA -0.267 3.902 4.170 -0.002 0.000 0.245 149 I C 2.397 178.640 176.117 0.211 0.000 1.097 149 I CA 1.522 62.961 61.300 0.232 0.000 1.363 149 I CB -0.792 37.491 38.000 0.471 0.000 1.051 149 I HN 0.190 nan 8.210 nan 0.000 0.413 150 I N 0.917 121.684 120.570 0.329 0.000 2.226 150 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 150 I C 2.703 178.952 176.117 0.221 0.000 1.100 150 I CA 1.963 63.483 61.300 0.367 0.000 1.374 150 I CB -0.492 37.698 38.000 0.315 0.000 1.057 150 I HN 0.355 nan 8.210 nan 0.000 0.413 151 T N -1.585 113.043 114.554 0.123 0.000 2.833 151 T HA -0.098 4.251 4.350 -0.002 0.000 0.269 151 T C 1.803 176.498 174.700 -0.009 0.000 1.054 151 T CA 1.187 63.322 62.100 0.059 0.000 1.135 151 T CB -0.770 68.117 68.868 0.032 0.000 0.869 151 T HN 0.144 nan 8.240 nan 0.000 0.466 152 V N 0.274 120.155 119.914 -0.054 0.000 2.358 152 V HA 0.017 4.136 4.120 -0.002 0.000 0.246 152 V C 2.357 178.276 176.094 -0.290 0.000 1.047 152 V CA 1.542 63.701 62.300 -0.235 0.000 1.035 152 V CB -0.871 30.751 31.823 -0.335 0.000 0.658 152 V HN 0.476 nan 8.190 nan 0.000 0.452 153 F N -0.115 119.761 119.950 -0.123 0.000 2.234 153 F HA -0.111 4.416 4.527 -0.001 0.000 0.299 153 F C 2.671 178.316 175.800 -0.257 0.000 1.087 153 F CA 1.451 59.340 58.000 -0.186 0.000 1.340 153 F CB -0.144 38.871 39.000 0.026 0.000 1.031 153 F HN -0.039 nan 8.300 nan 0.000 0.500 154 R N 0.201 120.758 120.500 0.095 0.000 2.066 154 R HA -0.147 4.192 4.340 -0.002 0.000 0.232 154 R C 2.230 178.451 176.300 -0.132 0.000 1.131 154 R CA 2.046 58.188 56.100 0.070 0.000 0.955 154 R CB -0.397 29.967 30.300 0.107 0.000 0.851 154 R HN 0.333 nan 8.270 nan 0.000 0.432 155 T N -4.459 109.989 114.554 -0.177 0.000 3.037 155 T HA 0.187 4.536 4.350 -0.002 0.000 0.252 155 T C 1.287 175.799 174.700 -0.313 0.000 1.073 155 T CA 0.570 62.552 62.100 -0.197 0.000 1.091 155 T CB 0.659 69.462 68.868 -0.108 0.000 0.935 155 T HN 0.399 nan 8.240 nan 0.000 0.488 156 G N 1.751 110.300 108.800 -0.419 0.000 2.153 156 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.252 156 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.252 156 G C 0.229 174.894 174.900 -0.392 0.000 0.994 156 G CA 0.774 45.598 45.100 -0.459 0.000 0.698 156 G HN 1.274 nan 8.290 nan 0.000 0.521 157 T N -4.473 109.879 114.554 -0.336 0.000 2.907 157 T HA 0.600 4.949 4.350 -0.002 0.000 0.290 157 T C 0.331 174.875 174.700 -0.260 0.000 1.066 157 T CA -0.543 61.403 62.100 -0.256 0.000 1.012 157 T CB 1.512 70.332 68.868 -0.080 0.000 1.184 157 T HN 0.308 nan 8.240 nan 0.000 0.522 158 W N 0.203 121.500 121.300 -0.006 0.000 3.223 158 W HA 0.256 4.915 4.660 -0.001 0.000 0.389 158 W C 0.833 177.410 176.519 0.097 0.000 1.118 158 W CA -0.580 56.795 57.345 0.050 0.000 1.902 158 W CB 0.198 29.667 29.460 0.016 0.000 1.094 158 W HN 0.739 nan 8.180 nan 0.000 0.666 159 D N 0.913 121.450 120.400 0.228 0.000 2.158 159 D HA -0.239 4.400 4.640 -0.002 0.000 0.197 159 D C 2.238 178.617 176.300 0.131 0.000 0.995 159 D CA 1.815 55.906 54.000 0.150 0.000 0.846 159 D CB -0.627 40.218 40.800 0.074 0.000 0.941 159 D HN 0.185 nan 8.370 nan 0.000 0.456 160 A N -0.457 122.439 122.820 0.127 0.000 2.070 160 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 160 A C 1.515 179.020 177.584 -0.131 0.000 1.159 160 A CA 0.989 53.016 52.037 -0.018 0.000 0.656 160 A CB -0.690 18.258 19.000 -0.087 0.000 0.800 160 A HN 0.320 nan 8.150 nan 0.000 0.453 161 Y N -0.362 120.008 120.300 0.116 0.000 2.458 161 Y HA 0.189 4.738 4.550 -0.002 0.000 0.256 161 Y C 0.491 176.415 175.900 0.040 0.000 1.159 161 Y CA -0.081 58.070 58.100 0.084 0.000 1.261 161 Y CB 0.297 38.833 38.460 0.127 0.000 1.119 161 Y HN 0.079 nan 8.280 nan 0.000 0.524 162 K N 2.085 122.582 120.400 0.161 0.000 2.379 162 K HA 0.032 4.351 4.320 -0.002 0.000 0.284 162 K C 0.013 176.639 176.600 0.043 0.000 1.044 162 K CA 0.218 56.559 56.287 0.091 0.000 0.974 162 K CB 0.115 32.667 32.500 0.087 0.000 0.962 162 K HN 0.299 nan 8.250 nan 0.000 0.474 163 N N 1.242 119.960 118.700 0.029 0.000 2.862 163 N HA -0.168 4.571 4.740 -0.002 0.000 0.248 163 N C -0.684 174.827 175.510 0.002 0.000 1.116 163 N CA 0.667 53.722 53.050 0.010 0.000 0.727 163 N CB -1.347 37.142 38.487 0.003 0.000 1.083 163 N HN 0.419 nan 8.380 nan 0.000 0.555 164 L N 0.000 121.232 121.223 0.015 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.845 54.840 0.008 0.000 0.813 164 L CB 0.000 42.067 42.059 0.013 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502