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 1t6h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTXRTGTWDA 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 0.000 175.759 176.300 -0.901 0.000 1.140 1 M CA 0.000 54.785 55.300 -0.859 0.000 0.988 1 M CB 0.000 31.733 32.600 -1.445 0.000 1.302 2 N N 1.989 120.242 118.700 -0.745 0.000 3.106 2 N HA 0.481 5.221 4.740 0.000 0.000 0.253 2 N C -0.134 175.231 175.510 -0.241 0.000 1.506 2 N CA -0.753 52.098 53.050 -0.332 0.000 0.876 2 N CB 0.239 38.697 38.487 -0.049 0.000 1.452 2 N HN 0.538 nan 8.380 nan 0.000 0.542 3 I N -0.286 120.258 120.570 -0.043 0.000 2.264 3 I HA -0.019 4.152 4.170 0.000 0.000 0.248 3 I C 1.137 177.114 176.117 -0.234 0.000 1.111 3 I CA 1.402 62.617 61.300 -0.142 0.000 1.382 3 I CB -0.592 37.270 38.000 -0.230 0.000 1.060 3 I HN 0.609 nan 8.210 nan 0.000 0.418 4 F N 0.860 120.754 119.950 -0.095 0.000 2.113 4 F HA -0.152 4.375 4.527 0.000 0.000 0.297 4 F C 2.509 178.364 175.800 0.092 0.000 1.103 4 F CA 1.753 59.759 58.000 0.010 0.000 1.248 4 F CB -0.679 38.306 39.000 -0.024 0.000 0.999 4 F HN 0.101 nan 8.300 nan 0.000 0.475 5 E N -0.166 120.100 120.200 0.110 0.000 2.150 5 E HA -0.235 4.115 4.350 0.000 0.000 0.193 5 E C 2.191 178.738 176.600 -0.088 0.000 0.985 5 E CA 1.124 57.517 56.400 -0.011 0.000 0.814 5 E CB -0.252 29.373 29.700 -0.126 0.000 0.752 5 E HN 0.435 nan 8.360 nan 0.000 0.466 6 M N 0.687 120.160 119.600 -0.211 0.000 2.077 6 M HA -0.165 4.315 4.480 0.000 0.000 0.261 6 M C 2.111 178.325 176.300 -0.143 0.000 1.070 6 M CA 1.505 56.594 55.300 -0.351 0.000 1.125 6 M CB 0.015 32.351 32.600 -0.440 0.000 1.339 6 M HN 0.121 nan 8.290 nan 0.000 0.409 7 L N -0.190 120.982 121.223 -0.085 0.000 2.141 7 L HA -0.181 4.159 4.340 0.000 0.000 0.209 7 L C 2.622 179.444 176.870 -0.081 0.000 1.094 7 L CA 0.846 55.635 54.840 -0.085 0.000 0.763 7 L CB -0.572 41.359 42.059 -0.214 0.000 0.908 7 L HN 0.324 nan 8.230 nan 0.000 0.437 8 R N 0.918 121.392 120.500 -0.045 0.000 2.096 8 R HA -0.140 4.201 4.340 0.000 0.000 0.235 8 R C 1.988 178.259 176.300 -0.049 0.000 1.127 8 R CA 1.654 57.675 56.100 -0.131 0.000 0.968 8 R CB -0.595 29.671 30.300 -0.057 0.000 0.861 8 R HN 0.270 nan 8.270 nan 0.000 0.440 9 I N 0.502 121.084 120.570 0.021 0.000 2.142 9 I HA -0.267 3.903 4.170 0.000 0.000 0.240 9 I C 1.515 177.688 176.117 0.094 0.000 1.078 9 I CA 1.718 63.066 61.300 0.082 0.000 1.343 9 I CB -0.343 37.776 38.000 0.198 0.000 1.046 9 I HN 0.187 nan 8.210 nan 0.000 0.405 10 D N 0.314 120.794 120.400 0.133 0.000 2.178 10 D HA -0.129 4.511 4.640 0.000 0.000 0.202 10 D C 2.059 178.417 176.300 0.096 0.000 0.974 10 D CA 1.060 55.145 54.000 0.142 0.000 0.841 10 D CB -0.062 40.855 40.800 0.196 0.000 0.953 10 D HN 0.353 nan 8.370 nan 0.000 0.478 11 E N -0.088 120.145 120.200 0.054 0.000 2.389 11 E HA 0.224 4.574 4.350 0.000 0.000 0.199 11 E C 1.344 177.960 176.600 0.028 0.000 0.978 11 E CA 0.425 56.874 56.400 0.081 0.000 0.912 11 E CB 0.769 30.524 29.700 0.092 0.000 0.907 11 E HN 0.182 nan 8.360 nan 0.000 0.494 12 G N 1.638 110.418 108.800 -0.032 0.000 2.750 12 G HA2 -0.224 3.736 3.960 0.000 0.000 0.228 12 G HA3 -0.224 3.736 3.960 0.000 0.000 0.228 12 G C -0.931 173.912 174.900 -0.096 0.000 1.367 12 G CA -0.109 44.949 45.100 -0.071 0.000 0.871 12 G HN 0.180 nan 8.290 nan 0.000 0.560 13 L N -0.017 121.144 121.223 -0.104 0.000 2.441 13 L HA 0.866 5.206 4.340 0.000 0.000 0.270 13 L C -0.122 176.692 176.870 -0.094 0.000 0.973 13 L CA -0.655 54.136 54.840 -0.083 0.000 0.842 13 L CB 1.645 43.660 42.059 -0.072 0.000 1.239 13 L HN 0.817 nan 8.230 nan 0.000 0.406 14 R N 5.284 125.744 120.500 -0.067 0.000 2.628 14 R HA 0.514 4.854 4.340 0.000 0.000 0.288 14 R C -0.053 176.287 176.300 0.065 0.000 0.980 14 R CA -0.730 55.330 56.100 -0.067 0.000 0.891 14 R CB 1.985 32.112 30.300 -0.288 0.000 1.188 14 R HN 0.688 nan 8.270 nan 0.000 0.450 15 L N 1.252 122.504 121.223 0.048 0.000 2.607 15 L HA 0.233 4.573 4.340 0.000 0.000 0.228 15 L C 0.465 177.383 176.870 0.079 0.000 1.123 15 L CA 0.386 55.262 54.840 0.061 0.000 0.890 15 L CB 0.013 42.090 42.059 0.030 0.000 1.103 15 L HN 0.405 nan 8.230 nan 0.000 0.468 16 K N 0.687 121.153 120.400 0.110 0.000 2.259 16 K HA 0.456 4.777 4.320 0.000 0.000 0.249 16 K C -0.265 176.463 176.600 0.213 0.000 0.942 16 K CA -0.683 55.676 56.287 0.120 0.000 0.816 16 K CB 1.773 34.326 32.500 0.088 0.000 1.155 16 K HN -0.142 nan 8.250 nan 0.000 0.428 17 I N 4.989 125.652 120.570 0.155 0.000 2.752 17 I HA -0.030 4.141 4.170 0.000 0.000 0.289 17 I C -0.218 176.063 176.117 0.273 0.000 1.197 17 I CA 0.514 61.910 61.300 0.161 0.000 1.432 17 I CB -0.161 37.869 38.000 0.049 0.000 1.359 17 I HN 0.609 nan 8.210 nan 0.000 0.571 18 Y N 4.157 124.555 120.300 0.163 0.000 2.669 18 Y HA 0.660 5.210 4.550 0.000 0.000 0.335 18 Y C -1.066 174.938 175.900 0.173 0.000 1.116 18 Y CA -1.569 56.623 58.100 0.153 0.000 1.081 18 Y CB 0.942 39.457 38.460 0.091 0.000 1.297 18 Y HN 0.236 nan 8.280 nan 0.000 0.484 19 K N 2.197 122.688 120.400 0.152 0.000 2.185 19 K HA 0.195 4.516 4.320 0.000 0.000 0.269 19 K C -0.879 175.768 176.600 0.077 0.000 0.987 19 K CA -0.845 55.424 56.287 -0.031 0.000 0.865 19 K CB 1.057 33.504 32.500 -0.088 0.000 1.090 19 K HN 0.810 nan 8.250 nan 0.000 0.450 20 D N 0.798 121.181 120.400 -0.029 0.000 2.356 20 D HA -0.085 4.555 4.640 0.000 0.000 0.258 20 D C 1.125 177.446 176.300 0.036 0.000 1.279 20 D CA -0.114 53.939 54.000 0.088 0.000 1.016 20 D CB 0.031 40.870 40.800 0.064 0.000 1.107 20 D HN 0.563 nan 8.370 nan 0.000 0.544 21 T N -3.252 111.331 114.554 0.049 0.000 2.962 21 T HA -0.108 4.242 4.350 0.000 0.000 0.270 21 T C 1.034 175.688 174.700 -0.078 0.000 1.088 21 T CA 0.778 62.881 62.100 0.005 0.000 1.127 21 T CB -0.217 68.672 68.868 0.035 0.000 0.883 21 T HN 0.394 nan 8.240 nan 0.000 0.493 22 E N 0.927 121.035 120.200 -0.153 0.000 2.479 22 E HA 0.255 4.605 4.350 0.000 0.000 0.193 22 E C 1.579 177.804 176.600 -0.624 0.000 1.049 22 E CA 0.505 56.690 56.400 -0.359 0.000 0.870 22 E CB 0.119 29.579 29.700 -0.399 0.000 0.944 22 E HN 0.738 nan 8.360 nan 0.000 0.492 23 G N 1.079 109.630 108.800 -0.415 0.000 2.141 23 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 23 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 23 G C -0.086 174.576 174.900 -0.398 0.000 0.982 23 G CA -0.048 44.822 45.100 -0.383 0.000 0.662 23 G HN 0.314 nan 8.290 nan 0.000 0.527 24 Y N -0.450 119.733 120.300 -0.195 0.000 2.342 24 Y HA 0.565 5.115 4.550 0.000 0.000 0.334 24 Y C 0.926 176.672 175.900 -0.256 0.000 1.067 24 Y CA -1.488 56.469 58.100 -0.238 0.000 1.128 24 Y CB 0.875 39.262 38.460 -0.122 0.000 1.200 24 Y HN 0.162 nan 8.280 nan 0.000 0.464 25 Y N 1.948 122.298 120.300 0.084 0.000 2.632 25 Y HA 0.119 4.669 4.550 0.001 0.000 0.329 25 Y C 0.504 176.334 175.900 -0.117 0.000 1.174 25 Y CA 0.450 58.526 58.100 -0.041 0.000 1.469 25 Y CB 0.414 38.867 38.460 -0.011 0.000 1.242 25 Y HN 0.524 nan 8.280 nan 0.000 0.540 26 T N 4.724 119.200 114.554 -0.131 0.000 2.868 26 T HA 0.643 4.993 4.350 0.000 0.000 0.306 26 T C -1.311 173.175 174.700 -0.356 0.000 1.224 26 T CA -0.703 61.205 62.100 -0.320 0.000 1.012 26 T CB 2.019 70.507 68.868 -0.633 0.000 1.221 26 T HN 0.541 nan 8.240 nan 0.000 0.499 27 I N -0.171 120.375 120.570 -0.040 0.000 3.102 27 I HA 0.618 4.788 4.170 0.000 0.000 0.310 27 I C 0.602 176.904 176.117 0.310 0.000 1.246 27 I CA 0.369 61.786 61.300 0.195 0.000 0.979 27 I CB 1.675 39.752 38.000 0.130 0.000 1.267 27 I HN 0.915 nan 8.210 nan 0.000 0.451 28 G N 4.347 113.327 108.800 0.301 0.000 2.536 28 G HA2 -0.270 3.691 3.960 0.000 0.000 0.280 28 G HA3 -0.270 3.691 3.960 0.000 0.000 0.280 28 G C -0.086 174.923 174.900 0.181 0.000 1.152 28 G CA 0.275 45.487 45.100 0.188 0.000 0.970 28 G HN 0.740 nan 8.290 nan 0.000 0.549 29 I N 2.790 123.426 120.570 0.111 0.000 2.325 29 I HA 0.457 4.627 4.170 0.000 0.000 0.285 29 I C 1.460 177.719 176.117 0.238 0.000 1.128 29 I CA 0.678 61.960 61.300 -0.031 0.000 1.261 29 I CB 0.066 37.709 38.000 -0.596 0.000 1.529 29 I HN 1.771 nan 8.210 nan 0.000 0.557 30 G N 2.889 111.898 108.800 0.349 0.000 2.225 30 G HA2 -0.348 3.613 3.960 0.000 0.000 0.267 30 G HA3 -0.348 3.613 3.960 0.000 0.000 0.267 30 G C 0.191 175.263 174.900 0.287 0.000 1.024 30 G CA 0.117 45.456 45.100 0.397 0.000 0.784 30 G HN 0.785 nan 8.290 nan 0.000 0.507 31 H N -0.402 118.770 119.070 0.171 0.000 3.004 31 H HA 0.485 5.041 4.556 0.000 0.000 0.267 31 H C 0.792 176.113 175.328 -0.011 0.000 1.165 31 H CA -0.870 55.216 56.048 0.064 0.000 1.450 31 H CB 0.295 30.117 29.762 0.101 0.000 1.488 31 H HN 0.337 nan 8.280 nan 0.000 0.478 32 L N 5.718 126.776 121.223 -0.275 0.000 2.513 32 L HA 0.009 4.349 4.340 0.000 0.000 0.272 32 L C -0.099 176.669 176.870 -0.168 0.000 1.187 32 L CA 0.561 55.286 54.840 -0.191 0.000 0.895 32 L CB 0.232 42.167 42.059 -0.206 0.000 1.147 32 L HN 0.852 nan 8.230 nan 0.000 0.483 33 L N 3.079 124.305 121.223 0.004 0.000 2.200 33 L HA 0.245 4.585 4.340 0.000 0.000 0.200 33 L C 0.823 177.697 176.870 0.007 0.000 1.072 33 L CA 0.734 55.616 54.840 0.069 0.000 0.787 33 L CB -0.014 42.109 42.059 0.108 0.000 0.957 33 L HN 0.786 nan 8.230 nan 0.000 0.459 34 T N -1.957 112.597 114.554 0.001 0.000 2.886 34 T HA 0.201 4.551 4.350 0.000 0.000 0.330 34 T C -0.346 174.275 174.700 -0.130 0.000 1.488 34 T CA -0.648 61.425 62.100 -0.046 0.000 1.054 34 T CB 1.561 70.444 68.868 0.025 0.000 1.348 34 T HN -0.023 nan 8.240 nan 0.000 0.489 35 K N 1.052 121.277 120.400 -0.292 0.000 2.426 35 K HA 0.178 4.499 4.320 0.000 0.000 0.193 35 K C 0.941 177.469 176.600 -0.120 0.000 1.028 35 K CA -0.054 55.910 56.287 -0.538 0.000 1.047 35 K CB 0.266 32.295 32.500 -0.786 0.000 0.821 35 K HN 0.467 nan 8.250 nan 0.000 0.513 36 S N 2.353 118.045 115.700 -0.013 0.000 2.560 36 S HA 0.055 4.526 4.470 0.000 0.000 0.284 36 S C -1.568 173.134 174.600 0.170 0.000 1.327 36 S CA -1.286 56.956 58.200 0.071 0.000 1.055 36 S CB 0.662 63.901 63.200 0.065 0.000 0.868 36 S HN 0.040 nan 8.310 nan 0.000 0.506 37 P HA 0.064 nan 4.420 nan 0.000 0.242 37 P C 0.011 177.494 177.300 0.304 0.000 1.197 37 P CA 0.129 63.339 63.100 0.184 0.000 0.765 37 P CB -0.097 31.665 31.700 0.103 0.000 0.936 38 S N 0.549 116.393 115.700 0.240 0.000 2.430 38 S HA 0.186 4.656 4.470 0.000 0.000 0.289 38 S C 1.057 175.681 174.600 0.041 0.000 1.143 38 S CA -0.737 57.546 58.200 0.138 0.000 1.067 38 S CB 0.112 63.350 63.200 0.062 0.000 0.964 38 S HN -0.127 nan 8.310 nan 0.000 0.485 39 L N 6.134 127.290 121.223 -0.113 0.000 2.079 39 L HA -0.031 4.310 4.340 0.000 0.000 0.210 39 L C 1.899 178.595 176.870 -0.289 0.000 1.081 39 L CA 1.870 56.404 54.840 -0.510 0.000 0.752 39 L CB -0.895 40.949 42.059 -0.359 0.000 0.896 39 L HN 0.665 nan 8.230 nan 0.000 0.433 40 N N 0.169 118.789 118.700 -0.134 0.000 2.120 40 N HA -0.149 4.591 4.740 0.000 0.000 0.188 40 N C 1.854 177.321 175.510 -0.071 0.000 1.024 40 N CA 1.586 54.585 53.050 -0.085 0.000 0.852 40 N CB -0.443 38.018 38.487 -0.043 0.000 1.003 40 N HN 0.528 nan 8.380 nan 0.000 0.424 41 A N 0.999 123.788 122.820 -0.051 0.000 1.908 41 A HA -0.033 4.288 4.320 0.000 0.000 0.218 41 A C 2.383 179.945 177.584 -0.037 0.000 1.181 41 A CA 2.059 54.081 52.037 -0.025 0.000 0.627 41 A CB -0.867 18.139 19.000 0.009 0.000 0.818 41 A HN 0.329 nan 8.150 nan 0.000 0.445 42 A N -0.260 122.510 122.820 -0.083 0.000 1.902 42 A HA -0.175 4.146 4.320 0.000 0.000 0.217 42 A C 2.114 179.648 177.584 -0.084 0.000 1.181 42 A CA 1.873 53.857 52.037 -0.088 0.000 0.623 42 A CB -0.448 18.405 19.000 -0.246 0.000 0.818 42 A HN 0.550 nan 8.150 nan 0.000 0.443 43 K N -0.479 119.850 120.400 -0.117 0.000 2.097 43 K HA -0.105 4.215 4.320 0.000 0.000 0.206 43 K C 2.435 179.009 176.600 -0.042 0.000 1.049 43 K CA 1.331 57.572 56.287 -0.077 0.000 0.933 43 K CB -0.206 32.245 32.500 -0.083 0.000 0.717 43 K HN 0.452 nan 8.250 nan 0.000 0.442 44 S N 0.888 116.566 115.700 -0.037 0.000 2.368 44 S HA -0.146 4.324 4.470 0.000 0.000 0.225 44 S C 1.794 176.388 174.600 -0.010 0.000 1.030 44 S CA 1.151 59.338 58.200 -0.021 0.000 0.999 44 S CB -0.072 63.117 63.200 -0.018 0.000 0.844 44 S HN 0.191 nan 8.310 nan 0.000 0.459 45 E N 0.913 121.110 120.200 -0.005 0.000 2.077 45 E HA -0.116 4.235 4.350 0.000 0.000 0.193 45 E C 2.076 178.688 176.600 0.019 0.000 0.989 45 E CA 0.878 57.287 56.400 0.015 0.000 0.800 45 E CB -0.657 29.061 29.700 0.030 0.000 0.746 45 E HN 0.478 nan 8.360 nan 0.000 0.452 46 L N 1.869 123.096 121.223 0.006 0.000 2.017 46 L HA -0.170 4.170 4.340 0.000 0.000 0.208 46 L C 1.528 178.388 176.870 -0.016 0.000 1.073 46 L CA 1.936 56.772 54.840 -0.007 0.000 0.745 46 L CB -0.539 41.513 42.059 -0.012 0.000 0.894 46 L HN -0.093 nan 8.230 nan 0.000 0.432 47 D N -0.255 120.137 120.400 -0.014 0.000 2.123 47 D HA -0.244 4.396 4.640 0.000 0.000 0.196 47 D C 2.126 178.421 176.300 -0.009 0.000 0.992 47 D CA 1.597 55.590 54.000 -0.012 0.000 0.833 47 D CB -0.156 40.637 40.800 -0.012 0.000 0.954 47 D HN 0.420 nan 8.370 nan 0.000 0.455 48 K N 0.670 121.068 120.400 -0.004 0.000 2.057 48 K HA -0.103 4.217 4.320 0.000 0.000 0.207 48 K C 1.972 178.573 176.600 0.001 0.000 1.049 48 K CA 1.401 57.688 56.287 0.000 0.000 0.931 48 K CB -0.067 32.436 32.500 0.005 0.000 0.714 48 K HN 0.043 nan 8.250 nan 0.000 0.440 49 A N 0.988 123.806 122.820 -0.002 0.000 1.930 49 A HA -0.081 4.239 4.320 0.000 0.000 0.217 49 A C 1.946 179.512 177.584 -0.030 0.000 1.175 49 A CA 1.235 53.262 52.037 -0.016 0.000 0.627 49 A CB -0.271 18.697 19.000 -0.054 0.000 0.815 49 A HN 0.333 nan 8.150 nan 0.000 0.443 50 I N -1.811 118.741 120.570 -0.030 0.000 3.462 50 I HA 0.140 4.310 4.170 0.000 0.000 0.290 50 I C 1.759 177.869 176.117 -0.012 0.000 1.236 50 I CA 1.307 62.593 61.300 -0.025 0.000 1.418 50 I CB -1.216 36.768 38.000 -0.026 0.000 1.102 50 I HN 0.510 nan 8.210 nan 0.000 0.441 51 G N 2.924 111.719 108.800 -0.009 0.000 2.137 51 G HA2 -0.256 3.704 3.960 0.000 0.000 0.237 51 G HA3 -0.256 3.704 3.960 0.000 0.000 0.237 51 G C 0.342 175.239 174.900 -0.005 0.000 1.002 51 G CA 0.466 45.563 45.100 -0.005 0.000 0.702 51 G HN 0.591 nan 8.290 nan 0.000 0.515 52 R N -1.879 118.617 120.500 -0.006 0.000 2.752 52 R HA 0.540 4.881 4.340 0.000 0.000 0.271 52 R C -0.804 175.492 176.300 -0.007 0.000 1.026 52 R CA -0.903 55.194 56.100 -0.006 0.000 0.901 52 R CB 0.377 30.675 30.300 -0.005 0.000 1.243 52 R HN 0.044 nan 8.270 nan 0.000 0.463 53 N N 0.040 118.736 118.700 -0.007 0.000 2.399 53 N HA 0.143 4.883 4.740 0.000 0.000 0.259 53 N C -0.066 175.439 175.510 -0.008 0.000 1.160 53 N CA -0.315 52.730 53.050 -0.008 0.000 0.946 53 N CB 0.583 39.066 38.487 -0.007 0.000 1.156 53 N HN 0.521 nan 8.380 nan 0.000 0.489 54 C N 1.917 121.211 119.300 -0.009 0.000 2.527 54 C HA 0.229 4.689 4.460 0.000 0.000 0.280 54 C C 1.099 176.084 174.990 -0.007 0.000 1.353 54 C CA -0.340 58.674 59.018 -0.008 0.000 1.749 54 C CB -1.182 26.553 27.740 -0.009 0.000 2.088 54 C HN 0.941 nan 8.230 nan 0.000 0.508 55 N N 0.177 118.869 118.700 -0.012 0.000 2.727 55 N HA -0.144 4.596 4.740 0.000 0.000 0.249 55 N C 0.745 176.247 175.510 -0.013 0.000 1.048 55 N CA 1.418 54.459 53.050 -0.014 0.000 0.714 55 N CB -1.332 37.150 38.487 -0.009 0.000 0.959 55 N HN 0.958 nan 8.380 nan 0.000 0.544 56 G N -2.818 105.973 108.800 -0.015 0.000 2.162 56 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 56 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 56 G C -0.103 174.805 174.900 0.014 0.000 0.976 56 G CA 0.464 45.559 45.100 -0.009 0.000 0.655 56 G HN 0.945 nan 8.290 nan 0.000 0.533 57 V N 1.749 121.671 119.914 0.012 0.000 2.588 57 V HA 0.792 4.912 4.120 0.000 0.000 0.304 57 V C 0.452 176.555 176.094 0.016 0.000 1.042 57 V CA -0.428 61.884 62.300 0.021 0.000 0.877 57 V CB 1.868 33.701 31.823 0.017 0.000 0.996 57 V HN 0.735 nan 8.190 nan 0.000 0.425 58 I N 0.889 121.473 120.570 0.022 0.000 3.108 58 I HA 0.891 5.061 4.170 0.000 0.000 0.312 58 I C 0.256 176.384 176.117 0.017 0.000 1.095 58 I CA -0.645 60.664 61.300 0.016 0.000 1.000 58 I CB 2.553 40.561 38.000 0.013 0.000 1.229 58 I HN 0.647 nan 8.210 nan 0.000 0.454 59 T N -1.106 113.456 114.554 0.014 0.000 2.881 59 T HA 0.304 4.654 4.350 0.000 0.000 0.278 59 T C 0.767 175.478 174.700 0.018 0.000 0.982 59 T CA -0.474 61.635 62.100 0.014 0.000 0.989 59 T CB 1.788 70.662 68.868 0.010 0.000 1.058 59 T HN 0.893 nan 8.240 nan 0.000 0.529 60 K N 0.117 120.526 120.400 0.016 0.000 2.057 60 K HA -0.172 4.148 4.320 0.000 0.000 0.207 60 K C 1.546 178.163 176.600 0.028 0.000 1.049 60 K CA 1.825 58.123 56.287 0.019 0.000 0.931 60 K CB -0.375 32.131 32.500 0.011 0.000 0.714 60 K HN 0.597 nan 8.250 nan 0.000 0.440 61 D N 0.801 121.214 120.400 0.022 0.000 2.123 61 D HA -0.171 4.469 4.640 0.000 0.000 0.196 61 D C 1.713 178.033 176.300 0.034 0.000 0.992 61 D CA 1.382 55.397 54.000 0.025 0.000 0.833 61 D CB -0.091 40.718 40.800 0.014 0.000 0.954 61 D HN 0.397 nan 8.370 nan 0.000 0.455 62 E N 0.285 120.500 120.200 0.026 0.000 2.106 62 E HA -0.083 4.267 4.350 0.000 0.000 0.192 62 E C 2.092 178.714 176.600 0.036 0.000 0.984 62 E CA 0.925 57.338 56.400 0.022 0.000 0.806 62 E CB -0.039 29.666 29.700 0.008 0.000 0.750 62 E HN 0.207 nan 8.360 nan 0.000 0.458 63 A N 1.378 124.227 122.820 0.048 0.000 1.933 63 A HA -0.226 4.094 4.320 0.000 0.000 0.218 63 A C 1.888 179.556 177.584 0.139 0.000 1.175 63 A CA 1.386 53.467 52.037 0.073 0.000 0.628 63 A CB -0.335 18.700 19.000 0.059 0.000 0.814 63 A HN 0.151 nan 8.150 nan 0.000 0.444 64 E N -0.585 119.697 120.200 0.137 0.000 2.208 64 E HA -0.159 4.191 4.350 0.000 0.000 0.193 64 E C 2.019 178.750 176.600 0.218 0.000 0.988 64 E CA 1.103 57.635 56.400 0.220 0.000 0.828 64 E CB -0.071 29.715 29.700 0.142 0.000 0.763 64 E HN 0.672 nan 8.360 nan 0.000 0.478 65 K N 1.166 121.645 120.400 0.131 0.000 2.025 65 K HA -0.123 4.198 4.320 0.000 0.000 0.207 65 K C 2.119 178.799 176.600 0.135 0.000 1.049 65 K CA 0.847 57.196 56.287 0.103 0.000 0.933 65 K CB -0.022 32.511 32.500 0.054 0.000 0.714 65 K HN 0.061 nan 8.250 nan 0.000 0.438 66 L N 0.293 121.589 121.223 0.122 0.000 2.042 66 L HA -0.199 4.141 4.340 0.000 0.000 0.210 66 L C 2.433 179.507 176.870 0.339 0.000 1.076 66 L CA 1.485 56.404 54.840 0.132 0.000 0.749 66 L CB -0.515 41.518 42.059 -0.044 0.000 0.893 66 L HN 0.279 nan 8.230 nan 0.000 0.432 67 F N 1.096 121.172 119.950 0.209 0.000 2.102 67 F HA -0.273 4.254 4.527 0.000 0.000 0.298 67 F C 2.260 178.259 175.800 0.332 0.000 1.105 67 F CA 1.818 60.000 58.000 0.304 0.000 1.239 67 F CB -0.095 39.063 39.000 0.263 0.000 0.991 67 F HN 0.141 nan 8.300 nan 0.000 0.474 68 N N -0.144 118.697 118.700 0.234 0.000 2.104 68 N HA -0.256 4.484 4.740 0.000 0.000 0.190 68 N C 1.683 177.272 175.510 0.132 0.000 1.024 68 N CA 1.693 54.848 53.050 0.174 0.000 0.853 68 N CB -0.216 38.340 38.487 0.115 0.000 1.008 68 N HN 0.471 nan 8.380 nan 0.000 0.424 69 Q N 0.326 120.210 119.800 0.141 0.000 2.084 69 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 69 Q C 1.073 177.146 176.000 0.121 0.000 0.978 69 Q CA 1.087 56.960 55.803 0.116 0.000 0.844 69 Q CB 0.055 28.861 28.738 0.115 0.000 0.898 69 Q HN 0.407 nan 8.270 nan 0.000 0.426 70 D N -0.082 120.435 120.400 0.196 0.000 2.117 70 D HA -0.102 4.538 4.640 0.000 0.000 0.198 70 D C 2.003 178.420 176.300 0.195 0.000 0.982 70 D CA 0.818 54.937 54.000 0.199 0.000 0.828 70 D CB -0.078 40.930 40.800 0.346 0.000 0.967 70 D HN 0.040 nan 8.370 nan 0.000 0.464 71 V N 1.228 121.205 119.914 0.105 0.000 2.307 71 V HA -0.220 3.900 4.120 0.000 0.000 0.245 71 V C 2.189 178.248 176.094 -0.058 0.000 1.045 71 V CA 1.753 63.995 62.300 -0.097 0.000 1.024 71 V CB -0.433 31.004 31.823 -0.644 0.000 0.651 71 V HN 0.088 nan 8.190 nan 0.000 0.449 72 D N 0.544 120.937 120.400 -0.011 0.000 2.116 72 D HA -0.189 4.452 4.640 0.000 0.000 0.193 72 D C 2.127 178.423 176.300 -0.007 0.000 0.998 72 D CA 1.887 55.891 54.000 0.008 0.000 0.836 72 D CB -0.189 40.636 40.800 0.041 0.000 0.951 72 D HN 0.366 nan 8.370 nan 0.000 0.449 73 A N 0.399 123.223 122.820 0.006 0.000 1.933 73 A HA 0.052 4.372 4.320 0.000 0.000 0.218 73 A C 2.380 179.943 177.584 -0.034 0.000 1.175 73 A CA 2.313 54.342 52.037 -0.013 0.000 0.628 73 A CB -0.937 18.058 19.000 -0.009 0.000 0.814 73 A HN 0.328 nan 8.150 nan 0.000 0.444 74 A N -0.460 122.350 122.820 -0.017 0.000 1.877 74 A HA -0.017 4.304 4.320 0.000 0.000 0.216 74 A C 2.240 179.773 177.584 -0.084 0.000 1.186 74 A CA 1.844 53.866 52.037 -0.026 0.000 0.620 74 A CB -1.018 18.017 19.000 0.059 0.000 0.822 74 A HN 0.392 nan 8.150 nan 0.000 0.443 75 V N 0.069 119.925 119.914 -0.097 0.000 2.295 75 V HA -0.291 3.830 4.120 0.000 0.000 0.246 75 V C 2.651 178.633 176.094 -0.188 0.000 1.049 75 V CA 2.336 64.529 62.300 -0.178 0.000 1.024 75 V CB -0.863 30.889 31.823 -0.118 0.000 0.648 75 V HN 0.521 nan 8.190 nan 0.000 0.447 76 R N 0.055 120.490 120.500 -0.108 0.000 2.096 76 R HA -0.112 4.228 4.340 0.000 0.000 0.235 76 R C 2.475 178.718 176.300 -0.095 0.000 1.127 76 R CA 1.420 57.467 56.100 -0.088 0.000 0.968 76 R CB -0.844 29.426 30.300 -0.050 0.000 0.861 76 R HN 0.613 nan 8.270 nan 0.000 0.440 77 G N 1.304 110.049 108.800 -0.092 0.000 2.446 77 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 77 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 77 G C 1.444 176.280 174.900 -0.107 0.000 1.168 77 G CA 0.672 45.721 45.100 -0.085 0.000 0.771 77 G HN 0.160 nan 8.290 nan 0.000 0.551 78 I N 0.498 120.972 120.570 -0.160 0.000 2.163 78 I HA -0.177 3.993 4.170 0.000 0.000 0.243 78 I C 2.667 178.672 176.117 -0.188 0.000 1.085 78 I CA 0.911 62.090 61.300 -0.202 0.000 1.347 78 I CB -0.183 37.595 38.000 -0.370 0.000 1.044 78 I HN 0.118 nan 8.210 nan 0.000 0.408 79 L N -0.136 120.956 121.223 -0.219 0.000 2.275 79 L HA -0.146 4.194 4.340 0.000 0.000 0.215 79 L C 2.326 179.151 176.870 -0.074 0.000 1.119 79 L CA 1.063 55.817 54.840 -0.144 0.000 0.790 79 L CB -0.483 41.495 42.059 -0.134 0.000 0.919 79 L HN 0.195 nan 8.230 nan 0.000 0.443 80 R N -0.550 119.908 120.500 -0.070 0.000 2.317 80 R HA 0.064 4.405 4.340 0.000 0.000 0.208 80 R C 0.552 176.830 176.300 -0.036 0.000 0.914 80 R CA -0.135 55.938 56.100 -0.044 0.000 1.060 80 R CB 0.058 30.334 30.300 -0.041 0.000 1.015 80 R HN 0.205 nan 8.270 nan 0.000 0.498 81 N N 0.521 119.195 118.700 -0.042 0.000 2.425 81 N HA 0.111 4.851 4.740 0.000 0.000 0.268 81 N C 0.368 175.869 175.510 -0.016 0.000 0.991 81 N CA 0.049 53.082 53.050 -0.029 0.000 0.931 81 N CB 1.794 40.259 38.487 -0.035 0.000 1.130 81 N HN 0.002 nan 8.380 nan 0.000 0.493 82 A N 4.611 127.426 122.820 -0.008 0.000 2.019 82 A HA -0.120 4.200 4.320 0.000 0.000 0.219 82 A C 1.834 179.423 177.584 0.008 0.000 1.164 82 A CA 1.316 53.353 52.037 0.001 0.000 0.644 82 A CB -0.038 18.962 19.000 0.001 0.000 0.805 82 A HN 0.786 nan 8.150 nan 0.000 0.449 83 K N -0.649 119.756 120.400 0.008 0.000 2.166 83 K HA 0.200 4.520 4.320 0.000 0.000 0.201 83 K C 1.659 178.273 176.600 0.024 0.000 1.052 83 K CA 0.828 57.126 56.287 0.017 0.000 0.969 83 K CB -0.162 32.349 32.500 0.019 0.000 0.761 83 K HN 0.425 nan 8.250 nan 0.000 0.459 84 L N 1.111 122.343 121.223 0.015 0.000 2.162 84 L HA -0.001 4.339 4.340 0.000 0.000 0.205 84 L C 2.578 179.478 176.870 0.050 0.000 1.086 84 L CA 0.693 55.548 54.840 0.024 0.000 0.778 84 L CB -0.295 41.758 42.059 -0.009 0.000 0.928 84 L HN 0.121 nan 8.230 nan 0.000 0.446 85 K N 0.898 121.315 120.400 0.028 0.000 2.032 85 K HA -0.173 4.147 4.320 0.000 0.000 0.209 85 K C -0.526 176.134 176.600 0.101 0.000 1.048 85 K CA 1.619 57.936 56.287 0.051 0.000 0.927 85 K CB -0.781 31.729 32.500 0.016 0.000 0.712 85 K HN 0.157 nan 8.250 nan 0.000 0.441 86 P HA -0.123 nan 4.420 nan 0.000 0.218 86 P C 1.456 178.800 177.300 0.075 0.000 1.148 86 P CA 0.952 64.089 63.100 0.062 0.000 0.822 86 P CB 0.026 31.749 31.700 0.039 0.000 0.784 87 V N -1.282 118.683 119.914 0.086 0.000 2.270 87 V HA -0.260 3.860 4.120 0.000 0.000 0.245 87 V C 2.364 178.527 176.094 0.115 0.000 1.043 87 V CA 1.655 64.008 62.300 0.089 0.000 1.014 87 V CB -1.519 30.354 31.823 0.084 0.000 0.645 87 V HN -0.000 nan 8.190 nan 0.000 0.447 88 Y N 1.467 121.774 120.300 0.011 0.000 2.069 88 Y HA -0.328 4.223 4.550 0.001 0.000 0.278 88 Y C 2.462 178.370 175.900 0.014 0.000 1.175 88 Y CA 2.282 60.387 58.100 0.007 0.000 1.134 88 Y CB -0.255 38.203 38.460 -0.002 0.000 0.965 88 Y HN 0.305 nan 8.280 nan 0.000 0.498 89 D N -0.918 119.572 120.400 0.151 0.000 2.218 89 D HA -0.156 4.484 4.640 0.000 0.000 0.204 89 D C 2.349 178.651 176.300 0.004 0.000 0.976 89 D CA 1.500 55.538 54.000 0.064 0.000 0.853 89 D CB -0.414 40.439 40.800 0.089 0.000 0.939 89 D HN 0.487 nan 8.370 nan 0.000 0.481 90 S N -0.653 115.058 115.700 0.018 0.000 2.489 90 S HA 0.009 4.479 4.470 0.000 0.000 0.228 90 S C 0.980 175.596 174.600 0.027 0.000 0.995 90 S CA -0.051 58.163 58.200 0.023 0.000 0.934 90 S CB -0.087 63.134 63.200 0.035 0.000 0.771 90 S HN 0.089 nan 8.310 nan 0.000 0.522 91 L N 3.034 124.242 121.223 -0.025 0.000 2.360 91 L HA 0.399 4.739 4.340 0.000 0.000 0.271 91 L C 0.468 177.273 176.870 -0.109 0.000 1.057 91 L CA -1.001 53.820 54.840 -0.032 0.000 0.803 91 L CB 0.743 42.749 42.059 -0.087 0.000 1.207 91 L HN 0.362 nan 8.230 nan 0.000 0.445 92 D N 1.410 121.753 120.400 -0.095 0.000 2.371 92 D HA 0.041 4.681 4.640 0.000 0.000 0.242 92 D C 0.789 176.976 176.300 -0.188 0.000 1.218 92 D CA -0.095 53.828 54.000 -0.128 0.000 0.945 92 D CB 1.412 42.135 40.800 -0.129 0.000 1.137 92 D HN 0.581 nan 8.370 nan 0.000 0.464 93 A N 0.840 123.570 122.820 -0.151 0.000 1.933 93 A HA -0.100 4.220 4.320 0.000 0.000 0.218 93 A C 2.383 179.868 177.584 -0.164 0.000 1.175 93 A CA 1.427 53.387 52.037 -0.129 0.000 0.628 93 A CB -0.822 18.155 19.000 -0.038 0.000 0.814 93 A HN 0.450 nan 8.150 nan 0.000 0.444 94 V N -0.015 119.735 119.914 -0.274 0.000 2.307 94 V HA -0.248 3.872 4.120 0.000 0.000 0.245 94 V C 2.590 178.385 176.094 -0.499 0.000 1.045 94 V CA 2.181 64.142 62.300 -0.565 0.000 1.024 94 V CB -0.820 30.531 31.823 -0.786 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.287 119.982 120.500 -0.385 0.000 2.115 95 R HA -0.080 4.260 4.340 0.000 0.000 0.230 95 R C 2.510 178.692 176.300 -0.196 0.000 1.111 95 R CA 1.064 56.985 56.100 -0.298 0.000 0.976 95 R CB -0.325 29.791 30.300 -0.307 0.000 0.870 95 R HN 0.473 nan 8.270 nan 0.000 0.445 96 R N -0.118 120.248 120.500 -0.222 0.000 2.105 96 R HA -0.130 4.210 4.340 0.000 0.000 0.239 96 R C 2.354 178.636 176.300 -0.029 0.000 1.135 96 R CA 1.380 57.349 56.100 -0.218 0.000 0.967 96 R CB -0.431 29.587 30.300 -0.470 0.000 0.861 96 R HN 0.235 nan 8.270 nan 0.000 0.442 97 C N -0.045 119.222 119.300 -0.055 0.000 2.425 97 C HA -0.066 4.394 4.460 0.000 0.000 0.277 97 C C 2.895 177.886 174.990 0.001 0.000 1.280 97 C CA 0.726 59.755 59.018 0.019 0.000 1.744 97 C CB -0.884 26.938 27.740 0.136 0.000 1.989 97 C HN 0.614 nan 8.230 nan 0.000 0.491 98 A N -0.017 122.770 122.820 -0.054 0.000 1.908 98 A HA -0.195 4.125 4.320 0.000 0.000 0.218 98 A C 2.015 179.600 177.584 0.001 0.000 1.181 98 A CA 1.933 53.966 52.037 -0.006 0.000 0.627 98 A CB -0.683 18.300 19.000 -0.028 0.000 0.818 98 A HN 0.520 nan 8.150 nan 0.000 0.445 99 L N -0.146 121.079 121.223 0.005 0.000 2.056 99 L HA -0.043 4.297 4.340 0.000 0.000 0.207 99 L C 2.188 179.072 176.870 0.024 0.000 1.078 99 L CA 1.637 56.485 54.840 0.013 0.000 0.749 99 L CB -0.483 41.634 42.059 0.096 0.000 0.901 99 L HN 0.432 nan 8.230 nan 0.000 0.433 100 I N -0.176 120.436 120.570 0.070 0.000 2.286 100 I HA -0.284 3.887 4.170 0.000 0.000 0.248 100 I C 2.390 178.539 176.117 0.053 0.000 1.115 100 I CA 1.289 62.619 61.300 0.050 0.000 1.392 100 I CB -0.623 37.401 38.000 0.039 0.000 1.065 100 I HN 0.439 nan 8.210 nan 0.000 0.418 101 N N 1.397 120.119 118.700 0.036 0.000 2.069 101 N HA -0.196 4.544 4.740 0.000 0.000 0.191 101 N C 1.961 177.532 175.510 0.102 0.000 1.031 101 N CA 1.788 54.879 53.050 0.068 0.000 0.852 101 N CB -0.095 38.441 38.487 0.083 0.000 1.018 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N -0.002 119.589 119.600 -0.016 0.000 2.086 102 M HA -0.135 4.345 4.480 0.000 0.000 0.261 102 M C 2.241 178.464 176.300 -0.127 0.000 1.067 102 M CA 1.119 56.303 55.300 -0.192 0.000 1.116 102 M CB -0.212 32.110 32.600 -0.463 0.000 1.348 102 M HN -0.044 nan 8.290 nan 0.000 0.407 103 V N -0.134 119.742 119.914 -0.063 0.000 2.343 103 V HA -0.273 3.847 4.120 0.000 0.000 0.247 103 V C 2.112 178.229 176.094 0.038 0.000 1.051 103 V CA 1.843 64.122 62.300 -0.035 0.000 1.036 103 V CB -0.779 31.025 31.823 -0.032 0.000 0.654 103 V HN 0.361 nan 8.190 nan 0.000 0.451 104 F N 0.592 120.518 119.950 -0.040 0.000 2.126 104 F HA -0.253 4.274 4.527 0.001 0.000 0.299 104 F C 2.581 178.396 175.800 0.025 0.000 1.096 104 F CA 2.404 60.405 58.000 0.002 0.000 1.255 104 F CB -0.153 38.869 39.000 0.036 0.000 0.997 104 F HN 0.139 nan 8.300 nan 0.000 0.479 105 Q N 0.041 120.005 119.800 0.272 0.000 2.049 105 Q HA -0.177 4.163 4.340 0.000 0.000 0.198 105 Q C 1.912 177.962 176.000 0.085 0.000 0.971 105 Q CA 1.987 57.916 55.803 0.211 0.000 0.833 105 Q CB -0.058 28.834 28.738 0.258 0.000 0.896 105 Q HN 0.630 nan 8.270 nan 0.000 0.434 106 M N -2.682 116.927 119.600 0.016 0.000 2.306 106 M HA 0.434 4.915 4.480 0.000 0.000 0.292 106 M C 0.415 176.702 176.300 -0.021 0.000 1.018 106 M CA 0.343 55.647 55.300 0.006 0.000 1.007 106 M CB 1.526 34.111 32.600 -0.025 0.000 1.510 106 M HN 0.095 nan 8.290 nan 0.000 0.537 107 G N 1.589 110.359 108.800 -0.050 0.000 2.787 107 G HA2 -0.193 3.767 3.960 0.000 0.000 0.685 107 G HA3 -0.193 3.767 3.960 0.000 0.000 0.685 107 G C -0.175 174.695 174.900 -0.050 0.000 1.437 107 G CA 0.036 45.100 45.100 -0.059 0.000 0.872 107 G HN 0.541 nan 8.290 nan 0.000 0.566 108 E N -0.304 119.866 120.200 -0.050 0.000 2.038 108 E HA -0.162 4.188 4.350 0.000 0.000 0.195 108 E C 2.809 179.397 176.600 -0.020 0.000 1.000 108 E CA 2.037 58.411 56.400 -0.042 0.000 0.803 108 E CB -0.180 29.494 29.700 -0.043 0.000 0.750 108 E HN 0.628 nan 8.360 nan 0.000 0.448 109 T N -0.051 114.496 114.554 -0.012 0.000 2.684 109 T HA -0.171 4.179 4.350 0.000 0.000 0.267 109 T C 1.839 176.560 174.700 0.036 0.000 1.036 109 T CA 1.300 63.404 62.100 0.007 0.000 1.148 109 T CB -0.669 68.200 68.868 0.001 0.000 0.863 109 T HN 0.387 nan 8.240 nan 0.000 0.436 110 G N 0.926 109.750 108.800 0.041 0.000 2.418 110 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 110 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 110 G C 1.708 176.711 174.900 0.171 0.000 1.158 110 G CA 0.932 46.091 45.100 0.099 0.000 0.771 110 G HN 0.451 nan 8.290 nan 0.000 0.545 111 V N 1.517 121.450 119.914 0.032 0.000 2.358 111 V HA -0.076 4.045 4.120 0.000 0.000 0.246 111 V C 3.280 179.431 176.094 0.096 0.000 1.047 111 V CA 1.814 64.083 62.300 -0.052 0.000 1.035 111 V CB -0.787 30.926 31.823 -0.183 0.000 0.658 111 V HN 0.456 nan 8.190 nan 0.000 0.452 112 A N 0.613 123.473 122.820 0.067 0.000 2.070 112 A HA -0.033 4.288 4.320 0.000 0.000 0.220 112 A C 2.225 179.869 177.584 0.099 0.000 1.159 112 A CA 1.539 53.615 52.037 0.066 0.000 0.656 112 A CB -0.830 18.189 19.000 0.031 0.000 0.800 112 A HN 0.558 nan 8.150 nan 0.000 0.453 113 G N -2.067 106.814 108.800 0.135 0.000 2.848 113 G HA2 0.116 4.076 3.960 0.000 0.000 0.208 113 G HA3 0.116 4.076 3.960 0.000 0.000 0.208 113 G C 0.480 175.422 174.900 0.070 0.000 1.152 113 G CA -0.106 45.046 45.100 0.087 0.000 0.789 113 G HN 0.447 nan 8.290 nan 0.000 0.531 114 F N 1.919 121.860 119.950 -0.014 0.000 2.913 114 F HA 0.158 4.685 4.527 0.000 0.000 0.306 114 F C 2.055 177.857 175.800 0.003 0.000 1.205 114 F CA -0.364 57.634 58.000 -0.003 0.000 1.359 114 F CB -0.048 38.939 39.000 -0.022 0.000 1.260 114 F HN -0.034 nan 8.300 nan 0.000 0.545 115 T N -0.527 114.084 114.554 0.096 0.000 2.653 115 T HA -0.255 4.095 4.350 0.000 0.000 0.268 115 T C 1.985 176.721 174.700 0.061 0.000 1.035 115 T CA 1.708 63.847 62.100 0.064 0.000 1.154 115 T CB -0.106 68.778 68.868 0.026 0.000 0.862 115 T HN 0.366 nan 8.240 nan 0.000 0.441 116 N N 0.817 119.546 118.700 0.048 0.000 2.142 116 N HA 0.002 4.742 4.740 0.000 0.000 0.186 116 N C 2.226 177.777 175.510 0.069 0.000 1.023 116 N CA 0.954 54.028 53.050 0.041 0.000 0.852 116 N CB -0.473 38.026 38.487 0.020 0.000 0.998 116 N HN 0.288 nan 8.380 nan 0.000 0.424 117 S N 1.395 117.170 115.700 0.125 0.000 2.368 117 S HA 0.034 4.504 4.470 0.000 0.000 0.225 117 S C 2.165 176.837 174.600 0.119 0.000 1.030 117 S CA 0.607 58.901 58.200 0.157 0.000 0.999 117 S CB -0.240 63.130 63.200 0.283 0.000 0.844 117 S HN 0.234 nan 8.310 nan 0.000 0.459 118 L N 1.056 122.349 121.223 0.116 0.000 2.046 118 L HA -0.095 4.245 4.340 0.000 0.000 0.208 118 L C 2.779 179.678 176.870 0.049 0.000 1.077 118 L CA 1.235 56.123 54.840 0.081 0.000 0.747 118 L CB -0.470 41.636 42.059 0.078 0.000 0.896 118 L HN 0.252 nan 8.230 nan 0.000 0.432 119 R N 0.326 120.848 120.500 0.037 0.000 2.083 119 R HA -0.184 4.156 4.340 0.000 0.000 0.237 119 R C 2.322 178.611 176.300 -0.018 0.000 1.137 119 R CA 1.686 57.791 56.100 0.008 0.000 0.951 119 R CB -0.172 30.131 30.300 0.005 0.000 0.851 119 R HN 0.303 nan 8.270 nan 0.000 0.434 120 M N 0.371 119.967 119.600 -0.007 0.000 2.175 120 M HA -0.162 4.318 4.480 0.000 0.000 0.264 120 M C 2.236 178.481 176.300 -0.092 0.000 1.063 120 M CA 1.442 56.716 55.300 -0.043 0.000 1.119 120 M CB -0.133 32.466 32.600 -0.001 0.000 1.377 120 M HN 0.184 nan 8.290 nan 0.000 0.415 121 L N -0.404 120.815 121.223 -0.005 0.000 2.017 121 L HA -0.235 4.106 4.340 0.000 0.000 0.208 121 L C 2.611 179.435 176.870 -0.077 0.000 1.073 121 L CA 1.366 56.227 54.840 0.035 0.000 0.745 121 L CB -0.703 41.458 42.059 0.169 0.000 0.894 121 L HN 0.371 nan 8.230 nan 0.000 0.432 122 Q N -0.268 119.507 119.800 -0.042 0.000 2.170 122 Q HA -0.245 4.095 4.340 0.000 0.000 0.203 122 Q C 2.061 177.986 176.000 -0.125 0.000 0.976 122 Q CA 1.358 57.131 55.803 -0.051 0.000 0.858 122 Q CB -0.057 28.670 28.738 -0.019 0.000 0.907 122 Q HN 0.609 nan 8.270 nan 0.000 0.433 123 Q N 0.130 119.827 119.800 -0.170 0.000 2.472 123 Q HA -0.015 4.325 4.340 0.000 0.000 0.208 123 Q C -0.236 175.539 176.000 -0.374 0.000 0.958 123 Q CA 0.172 55.850 55.803 -0.209 0.000 0.932 123 Q CB 0.300 28.941 28.738 -0.161 0.000 1.007 123 Q HN 0.166 nan 8.270 nan 0.000 0.508 124 K N 0.266 120.278 120.400 -0.647 0.000 3.129 124 K HA -0.200 4.120 4.320 0.000 0.000 0.273 124 K C -0.731 175.105 176.600 -1.274 0.000 1.123 124 K CA 0.465 55.910 56.287 -1.403 0.000 0.800 124 K CB -1.289 30.659 32.500 -0.920 0.000 1.238 124 K HN 0.250 nan 8.250 nan 0.000 0.492 125 R N 0.307 120.371 120.500 -0.726 0.000 3.235 125 R HA 0.080 4.420 4.340 0.000 0.000 0.232 125 R C 0.697 176.879 176.300 -0.196 0.000 1.475 125 R CA -0.218 55.654 56.100 -0.381 0.000 1.405 125 R CB -0.203 29.979 30.300 -0.196 0.000 1.266 125 R HN 0.304 nan 8.270 nan 0.000 0.650 126 W N 0.455 121.756 121.300 0.001 0.000 2.381 126 W HA -0.137 4.523 4.660 0.000 0.000 0.301 126 W C 1.290 177.815 176.519 0.010 0.000 1.205 126 W CA 0.233 57.579 57.345 0.003 0.000 1.285 126 W CB 0.092 29.549 29.460 -0.005 0.000 1.133 126 W HN 0.379 nan 8.180 nan 0.000 0.521 127 D N 0.295 120.827 120.400 0.220 0.000 2.117 127 D HA -0.137 4.503 4.640 0.000 0.000 0.198 127 D C 1.749 178.103 176.300 0.090 0.000 0.982 127 D CA 1.411 55.490 54.000 0.132 0.000 0.828 127 D CB -0.310 40.544 40.800 0.090 0.000 0.967 127 D HN 0.187 nan 8.370 nan 0.000 0.464 128 E N 0.468 120.706 120.200 0.063 0.000 2.106 128 E HA -0.015 4.335 4.350 0.000 0.000 0.192 128 E C 2.015 178.651 176.600 0.061 0.000 0.984 128 E CA 1.030 57.454 56.400 0.039 0.000 0.806 128 E CB -0.138 29.566 29.700 0.007 0.000 0.750 128 E HN 0.206 nan 8.360 nan 0.000 0.458 129 A N 1.341 124.215 122.820 0.089 0.000 1.902 129 A HA -0.095 4.225 4.320 0.000 0.000 0.217 129 A C 2.395 180.067 177.584 0.147 0.000 1.181 129 A CA 1.706 53.818 52.037 0.125 0.000 0.623 129 A CB -0.835 18.269 19.000 0.173 0.000 0.818 129 A HN 0.292 nan 8.150 nan 0.000 0.443 130 A N -0.636 122.272 122.820 0.148 0.000 1.902 130 A HA -0.008 4.312 4.320 0.000 0.000 0.217 130 A C 2.240 179.870 177.584 0.077 0.000 1.181 130 A CA 1.794 53.909 52.037 0.129 0.000 0.623 130 A CB -0.905 18.164 19.000 0.115 0.000 0.818 130 A HN 0.374 nan 8.150 nan 0.000 0.443 131 V N 1.016 120.960 119.914 0.050 0.000 2.295 131 V HA -0.254 3.866 4.120 0.000 0.000 0.246 131 V C 2.500 178.600 176.094 0.009 0.000 1.049 131 V CA 2.145 64.448 62.300 0.005 0.000 1.024 131 V CB -0.855 30.972 31.823 0.006 0.000 0.648 131 V HN 0.748 nan 8.190 nan 0.000 0.447 132 N N 0.066 118.798 118.700 0.054 0.000 2.188 132 N HA -0.116 4.624 4.740 0.000 0.000 0.184 132 N C 1.899 177.493 175.510 0.140 0.000 1.018 132 N CA 1.268 54.361 53.050 0.072 0.000 0.858 132 N CB -0.042 38.494 38.487 0.081 0.000 0.989 132 N HN 0.418 nan 8.380 nan 0.000 0.426 133 L N 0.833 122.186 121.223 0.217 0.000 2.131 133 L HA -0.114 4.226 4.340 0.000 0.000 0.210 133 L C 2.445 179.539 176.870 0.374 0.000 1.092 133 L CA 1.188 56.273 54.840 0.408 0.000 0.759 133 L CB -0.323 41.990 42.059 0.425 0.000 0.903 133 L HN 0.172 nan 8.230 nan 0.000 0.435 134 A N -0.559 122.293 122.820 0.053 0.000 2.119 134 A HA -0.084 4.236 4.320 0.000 0.000 0.217 134 A C 1.252 178.690 177.584 -0.244 0.000 1.153 134 A CA 0.611 52.426 52.037 -0.370 0.000 0.692 134 A CB -0.250 18.258 19.000 -0.819 0.000 0.799 134 A HN 0.263 nan 8.150 nan 0.000 0.458 135 K N 1.860 122.233 120.400 -0.044 0.000 2.502 135 K HA 0.246 4.566 4.320 0.000 0.000 0.244 135 K C -0.621 176.012 176.600 0.055 0.000 1.249 135 K CA 0.241 56.522 56.287 -0.009 0.000 1.193 135 K CB -0.178 32.312 32.500 -0.017 0.000 1.674 135 K HN 0.474 nan 8.250 nan 0.000 0.302 136 S N -1.076 114.708 115.700 0.140 0.000 2.537 136 S HA 0.267 4.737 4.470 0.000 0.000 0.271 136 S C 0.517 175.267 174.600 0.251 0.000 1.148 136 S CA -1.173 57.149 58.200 0.203 0.000 0.868 136 S CB 1.999 65.469 63.200 0.450 0.000 1.115 136 S HN 0.483 nan 8.310 nan 0.000 0.461 137 R N 0.171 120.794 120.500 0.205 0.000 2.103 137 R HA -0.159 4.181 4.340 0.000 0.000 0.242 137 R C 1.877 178.349 176.300 0.287 0.000 1.142 137 R CA 2.382 58.602 56.100 0.200 0.000 0.960 137 R CB -0.512 29.882 30.300 0.158 0.000 0.858 137 R HN 0.813 nan 8.270 nan 0.000 0.439 138 W N 0.560 121.990 121.300 0.217 0.000 2.302 138 W HA -0.324 4.336 4.660 0.000 0.000 0.320 138 W C 1.929 178.566 176.519 0.198 0.000 1.241 138 W CA 2.037 59.520 57.345 0.229 0.000 1.264 138 W CB -0.980 28.686 29.460 0.343 0.000 1.154 138 W HN 0.243 nan 8.180 nan 0.000 0.483 139 Y N 1.445 121.697 120.300 -0.081 0.000 2.200 139 Y HA -0.204 4.346 4.550 0.000 0.000 0.290 139 Y C 2.201 177.986 175.900 -0.191 0.000 1.137 139 Y CA 2.675 60.561 58.100 -0.357 0.000 1.163 139 Y CB -0.935 37.426 38.460 -0.164 0.000 0.988 139 Y HN 0.000 nan 8.280 nan 0.000 0.518 140 N N -0.466 118.296 118.700 0.104 0.000 2.188 140 N HA -0.175 4.565 4.740 0.000 0.000 0.184 140 N C 1.605 177.071 175.510 -0.072 0.000 1.018 140 N CA 1.467 54.537 53.050 0.033 0.000 0.858 140 N CB -0.058 38.493 38.487 0.108 0.000 0.989 140 N HN 0.383 nan 8.380 nan 0.000 0.426 141 Q N -0.636 119.135 119.800 -0.049 0.000 2.250 141 Q HA 0.071 4.411 4.340 0.000 0.000 0.200 141 Q C 0.393 176.332 176.000 -0.102 0.000 0.941 141 Q CA 0.974 56.751 55.803 -0.043 0.000 0.872 141 Q CB 0.131 28.885 28.738 0.026 0.000 0.965 141 Q HN 0.421 nan 8.270 nan 0.000 0.480 142 T N -1.609 112.828 114.554 -0.195 0.000 3.504 142 T HA 0.285 4.635 4.350 0.000 0.000 0.286 142 T C -2.282 172.148 174.700 -0.450 0.000 1.530 142 T CA -1.506 60.450 62.100 -0.241 0.000 1.652 142 T CB 1.375 70.165 68.868 -0.129 0.000 0.895 142 T HN -0.095 nan 8.240 nan 0.000 0.674 143 P HA -0.074 nan 4.420 nan 0.000 0.217 143 P C 1.082 178.065 177.300 -0.528 0.000 1.151 143 P CA 0.952 63.576 63.100 -0.792 0.000 0.828 143 P CB 0.172 31.465 31.700 -0.677 0.000 0.788 144 N N -0.277 118.234 118.700 -0.315 0.000 2.142 144 N HA -0.111 4.630 4.740 0.000 0.000 0.186 144 N C 2.211 177.608 175.510 -0.188 0.000 1.023 144 N CA 0.508 53.431 53.050 -0.212 0.000 0.852 144 N CB -0.280 38.121 38.487 -0.144 0.000 0.998 144 N HN 0.053 nan 8.380 nan 0.000 0.424 145 R N 1.071 121.470 120.500 -0.168 0.000 2.066 145 R HA -0.042 4.299 4.340 0.000 0.000 0.232 145 R C 2.176 178.415 176.300 -0.103 0.000 1.131 145 R CA 1.302 57.359 56.100 -0.072 0.000 0.955 145 R CB -0.193 30.120 30.300 0.021 0.000 0.851 145 R HN 0.166 nan 8.270 nan 0.000 0.432 146 A N 1.324 123.911 122.820 -0.389 0.000 1.902 146 A HA -0.187 4.133 4.320 0.000 0.000 0.217 146 A C 2.004 179.463 177.584 -0.208 0.000 1.181 146 A CA 1.618 53.255 52.037 -0.666 0.000 0.623 146 A CB -0.352 17.836 19.000 -1.354 0.000 0.818 146 A HN 0.335 nan 8.150 nan 0.000 0.443 147 K N -0.642 119.658 120.400 -0.166 0.000 2.063 147 K HA -0.152 4.168 4.320 0.000 0.000 0.208 147 K C 2.329 178.924 176.600 -0.009 0.000 1.048 147 K CA 1.599 57.877 56.287 -0.015 0.000 0.928 147 K CB -0.204 32.268 32.500 -0.047 0.000 0.713 147 K HN 0.413 nan 8.250 nan 0.000 0.442 148 R N 0.340 120.802 120.500 -0.062 0.000 2.081 148 R HA -0.097 4.243 4.340 0.000 0.000 0.235 148 R C 2.324 178.697 176.300 0.122 0.000 1.131 148 R CA 1.231 57.269 56.100 -0.104 0.000 0.960 148 R CB -0.389 29.683 30.300 -0.380 0.000 0.856 148 R HN 0.022 nan 8.270 nan 0.000 0.436 149 V N 1.349 121.400 119.914 0.229 0.000 2.358 149 V HA -0.212 3.908 4.120 0.000 0.000 0.246 149 V C 2.261 178.504 176.094 0.247 0.000 1.047 149 V CA 1.609 64.105 62.300 0.327 0.000 1.035 149 V CB -0.337 31.776 31.823 0.483 0.000 0.658 149 V HN 0.263 nan 8.190 nan 0.000 0.452 150 I N -0.041 120.676 120.570 0.245 0.000 2.226 150 I HA -0.256 3.914 4.170 0.000 0.000 0.245 150 I C 2.544 178.723 176.117 0.103 0.000 1.100 150 I CA 1.877 63.294 61.300 0.195 0.000 1.374 150 I CB -0.642 37.476 38.000 0.197 0.000 1.057 150 I HN 0.305 nan 8.210 nan 0.000 0.413 151 T N 0.490 115.088 114.554 0.074 0.000 2.759 151 T HA -0.104 4.246 4.350 0.000 0.000 0.269 151 T C 1.125 175.817 174.700 -0.013 0.000 1.042 151 T CA 1.127 63.243 62.100 0.027 0.000 1.140 151 T CB -0.315 68.562 68.868 0.015 0.000 0.864 151 T HN 0.367 nan 8.240 nan 0.000 0.455 155 T N -2.603 111.799 114.554 -0.253 0.000 3.015 155 T HA 0.237 4.588 4.350 0.000 0.000 0.250 155 T C 1.278 175.767 174.700 -0.352 0.000 1.057 155 T CA 0.906 62.861 62.100 -0.242 0.000 1.066 155 T CB 0.863 69.650 68.868 -0.135 0.000 0.959 155 T HN 0.484 nan 8.240 nan 0.000 0.488 156 G N 2.197 110.723 108.800 -0.457 0.000 2.258 156 G HA2 -0.223 3.737 3.960 0.000 0.000 0.274 156 G HA3 -0.223 3.737 3.960 0.000 0.000 0.274 156 G C 0.218 174.881 174.900 -0.395 0.000 1.021 156 G CA 0.842 45.655 45.100 -0.478 0.000 0.798 156 G HN 1.229 nan 8.290 nan 0.000 0.507 157 T N -4.689 109.664 114.554 -0.334 0.000 2.926 157 T HA 0.582 4.932 4.350 0.000 0.000 0.289 157 T C 0.436 174.978 174.700 -0.264 0.000 1.054 157 T CA -0.661 61.283 62.100 -0.260 0.000 1.015 157 T CB 1.344 70.161 68.868 -0.084 0.000 1.167 157 T HN 0.286 nan 8.240 nan 0.000 0.526 158 W N 0.329 121.645 121.300 0.026 0.000 3.391 158 W HA 0.253 4.914 4.660 0.000 0.000 0.372 158 W C 0.823 177.410 176.519 0.113 0.000 1.171 158 W CA -0.621 56.779 57.345 0.092 0.000 1.862 158 W CB 0.020 29.517 29.460 0.062 0.000 1.048 158 W HN 0.733 nan 8.180 nan 0.000 0.726 159 D N 0.813 121.345 120.400 0.221 0.000 2.149 159 D HA -0.190 4.450 4.640 0.000 0.000 0.198 159 D C 2.235 178.600 176.300 0.108 0.000 0.990 159 D CA 1.577 55.659 54.000 0.137 0.000 0.839 159 D CB -0.407 40.430 40.800 0.062 0.000 0.948 159 D HN 0.184 nan 8.370 nan 0.000 0.460 160 A N -0.698 122.179 122.820 0.095 0.000 2.168 160 A HA -0.123 4.197 4.320 0.000 0.000 0.215 160 A C 1.146 178.586 177.584 -0.239 0.000 1.152 160 A CA 0.741 52.730 52.037 -0.081 0.000 0.716 160 A CB -0.494 18.414 19.000 -0.153 0.000 0.794 160 A HN 0.279 nan 8.150 nan 0.000 0.465 161 Y N -1.040 119.341 120.300 0.135 0.000 2.467 161 Y HA 0.215 4.765 4.550 0.000 0.000 0.250 161 Y C 1.686 177.617 175.900 0.051 0.000 1.155 161 Y CA 0.061 58.223 58.100 0.103 0.000 1.249 161 Y CB 0.652 39.203 38.460 0.152 0.000 1.146 161 Y HN 0.114 nan 8.280 nan 0.000 0.524 162 K N 0.165 120.653 120.400 0.147 0.000 2.374 162 K HA 0.157 4.477 4.320 0.000 0.000 0.196 162 K C 0.108 176.734 176.600 0.044 0.000 1.023 162 K CA 0.193 56.534 56.287 0.089 0.000 1.103 162 K CB 0.188 32.746 32.500 0.097 0.000 0.848 162 K HN 0.398 nan 8.250 nan 0.000 0.528 163 N N 1.108 119.824 118.700 0.026 0.000 2.322 163 N HA 0.063 4.803 4.740 0.000 0.000 0.216 163 N C -0.070 175.442 175.510 0.004 0.000 1.144 163 N CA 0.336 53.390 53.050 0.007 0.000 0.830 163 N CB 0.572 39.056 38.487 -0.006 0.000 1.034 163 N HN 0.002 nan 8.380 nan 0.000 0.484 164 L N 0.000 121.234 121.223 0.018 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.851 54.840 0.019 0.000 0.813 164 L CB 0.000 42.079 42.059 0.033 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502