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 3hh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA 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 0.000 175.752 176.300 -0.913 0.000 1.140 1 M CA 0.000 54.743 55.300 -0.929 0.000 0.988 1 M CB 0.000 31.568 32.600 -1.720 0.000 1.302 2 N N -0.135 118.109 118.700 -0.760 0.000 3.106 2 N HA 0.510 5.249 4.740 -0.001 0.000 0.253 2 N C 0.030 175.406 175.510 -0.224 0.000 1.506 2 N CA -0.850 52.014 53.050 -0.310 0.000 0.876 2 N CB 0.701 39.158 38.487 -0.050 0.000 1.452 2 N HN 0.443 nan 8.380 nan 0.000 0.542 3 I N -0.287 120.270 120.570 -0.020 0.000 2.264 3 I HA 0.002 4.172 4.170 -0.001 0.000 0.248 3 I C 1.098 177.093 176.117 -0.202 0.000 1.111 3 I CA 1.415 62.645 61.300 -0.117 0.000 1.382 3 I CB -0.512 37.378 38.000 -0.183 0.000 1.060 3 I HN 0.599 nan 8.210 nan 0.000 0.418 4 F N 0.963 120.858 119.950 -0.093 0.000 2.113 4 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 4 F C 2.518 178.373 175.800 0.091 0.000 1.103 4 F CA 1.849 59.858 58.000 0.015 0.000 1.248 4 F CB -0.719 38.271 39.000 -0.017 0.000 0.999 4 F HN 0.097 nan 8.300 nan 0.000 0.475 5 E N -0.173 120.092 120.200 0.109 0.000 2.106 5 E HA -0.247 4.103 4.350 -0.001 0.000 0.192 5 E C 2.199 178.731 176.600 -0.113 0.000 0.984 5 E CA 1.186 57.569 56.400 -0.028 0.000 0.806 5 E CB -0.265 29.347 29.700 -0.146 0.000 0.750 5 E HN 0.433 nan 8.360 nan 0.000 0.458 6 M N 0.667 120.120 119.600 -0.245 0.000 2.067 6 M HA -0.172 4.307 4.480 -0.001 0.000 0.260 6 M C 2.129 178.343 176.300 -0.144 0.000 1.069 6 M CA 1.502 56.576 55.300 -0.378 0.000 1.117 6 M CB 0.013 32.335 32.600 -0.464 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.263 120.903 121.223 -0.095 0.000 2.141 7 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 7 L C 2.609 179.410 176.870 -0.114 0.000 1.094 7 L CA 0.857 55.633 54.840 -0.106 0.000 0.763 7 L CB -0.572 41.362 42.059 -0.209 0.000 0.908 7 L HN 0.324 nan 8.230 nan 0.000 0.437 8 R N 0.944 121.400 120.500 -0.073 0.000 2.081 8 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 8 R C 1.988 178.241 176.300 -0.078 0.000 1.131 8 R CA 1.705 57.704 56.100 -0.169 0.000 0.960 8 R CB -0.604 29.646 30.300 -0.084 0.000 0.856 8 R HN 0.270 nan 8.270 nan 0.000 0.436 9 I N 0.474 121.043 120.570 -0.002 0.000 2.179 9 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 9 I C 1.468 177.627 176.117 0.070 0.000 1.088 9 I CA 1.687 63.023 61.300 0.060 0.000 1.357 9 I CB -0.306 37.801 38.000 0.178 0.000 1.051 9 I HN 0.187 nan 8.210 nan 0.000 0.409 10 D N 0.247 120.708 120.400 0.103 0.000 2.183 10 D HA -0.116 4.523 4.640 -0.001 0.000 0.203 10 D C 2.027 178.367 176.300 0.067 0.000 0.969 10 D CA 0.996 55.064 54.000 0.113 0.000 0.842 10 D CB -0.033 40.867 40.800 0.167 0.000 0.957 10 D HN 0.351 nan 8.370 nan 0.000 0.484 11 E N -0.069 120.141 120.200 0.016 0.000 2.389 11 E HA 0.229 4.578 4.350 -0.001 0.000 0.199 11 E C 1.343 177.945 176.600 0.003 0.000 0.978 11 E CA 0.407 56.833 56.400 0.043 0.000 0.912 11 E CB 0.841 30.566 29.700 0.041 0.000 0.907 11 E HN 0.172 nan 8.360 nan 0.000 0.494 12 G N 1.673 110.440 108.800 -0.056 0.000 2.750 12 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.228 12 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.228 12 G C -0.922 173.914 174.900 -0.106 0.000 1.367 12 G CA -0.105 44.944 45.100 -0.085 0.000 0.871 12 G HN 0.182 nan 8.290 nan 0.000 0.560 13 L N -0.114 121.044 121.223 -0.107 0.000 2.482 13 L HA 0.859 5.198 4.340 -0.001 0.000 0.269 13 L C -0.175 176.643 176.870 -0.087 0.000 0.967 13 L CA -0.615 54.176 54.840 -0.081 0.000 0.851 13 L CB 1.679 43.694 42.059 -0.073 0.000 1.242 13 L HN 0.816 nan 8.230 nan 0.000 0.404 14 R N 5.223 125.693 120.500 -0.050 0.000 2.575 14 R HA 0.509 4.848 4.340 -0.001 0.000 0.293 14 R C 0.005 176.357 176.300 0.087 0.000 0.983 14 R CA -0.709 55.361 56.100 -0.051 0.000 0.887 14 R CB 1.964 32.095 30.300 -0.282 0.000 1.184 14 R HN 0.700 nan 8.270 nan 0.000 0.445 15 L N 1.506 122.767 121.223 0.064 0.000 2.592 15 L HA 0.211 4.550 4.340 -0.001 0.000 0.227 15 L C 0.117 177.043 176.870 0.094 0.000 1.127 15 L CA 0.720 55.605 54.840 0.075 0.000 0.884 15 L CB -0.062 42.022 42.059 0.041 0.000 1.065 15 L HN 0.343 nan 8.230 nan 0.000 0.457 16 K N 0.456 120.930 120.400 0.124 0.000 2.267 16 K HA 0.491 4.810 4.320 -0.001 0.000 0.246 16 K C -0.361 176.368 176.600 0.215 0.000 0.954 16 K CA -0.934 55.430 56.287 0.128 0.000 0.824 16 K CB 2.623 35.180 32.500 0.096 0.000 1.167 16 K HN -0.119 nan 8.250 nan 0.000 0.431 17 I N 3.348 124.010 120.570 0.152 0.000 2.826 17 I HA -0.132 4.038 4.170 -0.001 0.000 0.295 17 I C -0.206 176.070 176.117 0.264 0.000 1.213 17 I CA 0.528 61.918 61.300 0.149 0.000 1.436 17 I CB -0.400 37.625 38.000 0.041 0.000 1.348 17 I HN 0.556 nan 8.210 nan 0.000 0.570 18 Y N 4.411 124.812 120.300 0.168 0.000 2.638 18 Y HA 0.658 5.207 4.550 -0.001 0.000 0.339 18 Y C -1.073 174.931 175.900 0.173 0.000 1.084 18 Y CA -1.665 56.528 58.100 0.154 0.000 1.068 18 Y CB 0.879 39.394 38.460 0.092 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.480 19 K N 2.175 122.696 120.400 0.202 0.000 2.183 19 K HA 0.214 4.533 4.320 -0.001 0.000 0.274 19 K C -0.809 175.864 176.600 0.120 0.000 1.009 19 K CA -0.817 55.473 56.287 0.004 0.000 0.888 19 K CB 0.968 33.415 32.500 -0.089 0.000 1.078 19 K HN 0.823 nan 8.250 nan 0.000 0.459 20 D N 0.616 121.018 120.400 0.003 0.000 2.398 20 D HA -0.082 4.557 4.640 -0.001 0.000 0.264 20 D C 1.128 177.454 176.300 0.043 0.000 1.263 20 D CA -0.181 53.884 54.000 0.108 0.000 1.037 20 D CB 0.018 40.868 40.800 0.083 0.000 1.101 20 D HN 0.561 nan 8.370 nan 0.000 0.551 21 T N -3.366 111.222 114.554 0.057 0.000 3.007 21 T HA -0.102 4.247 4.350 -0.001 0.000 0.270 21 T C 1.011 175.668 174.700 -0.072 0.000 1.107 21 T CA 0.768 62.875 62.100 0.011 0.000 1.118 21 T CB -0.208 68.686 68.868 0.043 0.000 0.889 21 T HN 0.377 nan 8.240 nan 0.000 0.506 22 E N 0.825 120.933 120.200 -0.153 0.000 2.474 22 E HA 0.262 4.611 4.350 -0.001 0.000 0.195 22 E C 1.541 177.758 176.600 -0.638 0.000 1.039 22 E CA 0.487 56.664 56.400 -0.371 0.000 0.881 22 E CB 0.193 29.639 29.700 -0.423 0.000 0.970 22 E HN 0.727 nan 8.360 nan 0.000 0.486 23 G N 1.223 109.775 108.800 -0.414 0.000 2.141 23 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.242 23 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.242 23 G C -0.329 174.328 174.900 -0.405 0.000 0.982 23 G CA -0.047 44.824 45.100 -0.381 0.000 0.662 23 G HN 0.134 nan 8.290 nan 0.000 0.527 24 Y N -0.183 120.005 120.300 -0.187 0.000 2.342 24 Y HA 0.632 5.182 4.550 -0.001 0.000 0.334 24 Y C 0.732 176.485 175.900 -0.245 0.000 1.067 24 Y CA -2.171 55.793 58.100 -0.226 0.000 1.128 24 Y CB 0.502 38.892 38.460 -0.117 0.000 1.200 24 Y HN 0.166 nan 8.280 nan 0.000 0.464 25 Y N 1.513 121.857 120.300 0.074 0.000 2.620 25 Y HA 0.259 4.808 4.550 -0.001 0.000 0.330 25 Y C 0.724 176.540 175.900 -0.141 0.000 1.186 25 Y CA 0.334 58.403 58.100 -0.052 0.000 1.467 25 Y CB 0.140 38.587 38.460 -0.021 0.000 1.262 25 Y HN 0.504 nan 8.280 nan 0.000 0.550 26 T N 4.456 118.916 114.554 -0.158 0.000 2.843 26 T HA 0.692 5.042 4.350 -0.001 0.000 0.302 26 T C -1.253 173.199 174.700 -0.412 0.000 1.232 26 T CA -0.706 61.178 62.100 -0.361 0.000 1.009 26 T CB 2.005 70.490 68.868 -0.637 0.000 1.254 26 T HN 0.532 nan 8.240 nan 0.000 0.504 27 I N -0.291 120.224 120.570 -0.091 0.000 3.093 27 I HA 0.598 4.767 4.170 -0.001 0.000 0.308 27 I C 0.574 176.876 176.117 0.308 0.000 1.303 27 I CA 0.334 61.733 61.300 0.165 0.000 0.975 27 I CB 1.691 39.779 38.000 0.147 0.000 1.286 27 I HN 0.922 nan 8.210 nan 0.000 0.459 28 G N 4.255 113.243 108.800 0.314 0.000 2.531 28 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.274 28 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.274 28 G C -0.135 174.880 174.900 0.191 0.000 1.159 28 G CA 0.261 45.485 45.100 0.206 0.000 0.969 28 G HN 0.722 nan 8.290 nan 0.000 0.554 29 I N 2.762 123.400 120.570 0.114 0.000 2.325 29 I HA 0.466 4.635 4.170 -0.001 0.000 0.285 29 I C 1.425 177.673 176.117 0.219 0.000 1.128 29 I CA 0.711 61.985 61.300 -0.045 0.000 1.261 29 I CB 0.128 37.755 38.000 -0.622 0.000 1.529 29 I HN 1.803 nan 8.210 nan 0.000 0.557 30 G N 2.792 111.796 108.800 0.340 0.000 2.221 30 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.265 30 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.265 30 G C 0.163 175.258 174.900 0.324 0.000 1.041 30 G CA 0.049 45.397 45.100 0.413 0.000 0.807 30 G HN 0.765 nan 8.290 nan 0.000 0.502 31 H N -0.312 118.868 119.070 0.184 0.000 3.004 31 H HA 0.497 5.052 4.556 -0.001 0.000 0.267 31 H C 0.714 176.039 175.328 -0.005 0.000 1.165 31 H CA -0.806 55.288 56.048 0.076 0.000 1.450 31 H CB 0.307 30.128 29.762 0.098 0.000 1.488 31 H HN 0.359 nan 8.280 nan 0.000 0.478 32 L N 5.715 126.689 121.223 -0.415 0.000 2.462 32 L HA 0.045 4.384 4.340 -0.001 0.000 0.272 32 L C -0.064 176.578 176.870 -0.381 0.000 1.166 32 L CA 0.502 55.158 54.840 -0.308 0.000 0.880 32 L CB 0.217 42.128 42.059 -0.246 0.000 1.142 32 L HN 0.857 nan 8.230 nan 0.000 0.473 33 L N 3.176 124.314 121.223 -0.141 0.000 2.145 33 L HA 0.231 4.570 4.340 -0.001 0.000 0.201 33 L C 0.855 177.693 176.870 -0.052 0.000 1.075 33 L CA 0.843 55.658 54.840 -0.043 0.000 0.773 33 L CB -0.110 41.980 42.059 0.051 0.000 0.936 33 L HN 0.814 nan 8.230 nan 0.000 0.451 34 T N -2.048 112.479 114.554 -0.045 0.000 2.831 34 T HA 0.173 4.522 4.350 -0.001 0.000 0.333 34 T C -0.527 174.089 174.700 -0.140 0.000 1.684 34 T CA -0.663 61.395 62.100 -0.071 0.000 1.049 34 T CB 1.361 70.230 68.868 0.002 0.000 1.518 34 T HN -0.014 nan 8.240 nan 0.000 0.491 35 K N 1.016 121.248 120.400 -0.281 0.000 2.404 35 K HA 0.210 4.529 4.320 -0.001 0.000 0.194 35 K C 0.848 177.373 176.600 -0.124 0.000 1.023 35 K CA -0.092 55.883 56.287 -0.519 0.000 1.094 35 K CB 0.347 32.379 32.500 -0.781 0.000 0.841 35 K HN 0.438 nan 8.250 nan 0.000 0.523 36 S N 2.355 118.047 115.700 -0.014 0.000 2.549 36 S HA 0.067 4.536 4.470 -0.001 0.000 0.286 36 S C -1.504 173.197 174.600 0.168 0.000 1.314 36 S CA -1.335 56.905 58.200 0.068 0.000 1.062 36 S CB 0.669 63.906 63.200 0.062 0.000 0.865 36 S HN 0.060 nan 8.310 nan 0.000 0.498 37 P HA 0.046 nan 4.420 nan 0.000 0.242 37 P C 0.079 177.558 177.300 0.300 0.000 1.197 37 P CA 0.130 63.339 63.100 0.181 0.000 0.765 37 P CB -0.058 31.704 31.700 0.103 0.000 0.936 38 S N 0.558 116.395 115.700 0.228 0.000 2.439 38 S HA 0.159 4.628 4.470 -0.001 0.000 0.282 38 S C 1.102 175.729 174.600 0.045 0.000 1.170 38 S CA -0.730 57.552 58.200 0.137 0.000 1.054 38 S CB 0.015 63.251 63.200 0.061 0.000 0.956 38 S HN -0.119 nan 8.310 nan 0.000 0.490 39 L N 6.212 127.376 121.223 -0.098 0.000 2.083 39 L HA -0.027 4.312 4.340 -0.001 0.000 0.209 39 L C 1.901 178.604 176.870 -0.280 0.000 1.083 39 L CA 1.872 56.415 54.840 -0.496 0.000 0.752 39 L CB -0.870 40.967 42.059 -0.371 0.000 0.899 39 L HN 0.657 nan 8.230 nan 0.000 0.433 40 N N 0.184 118.807 118.700 -0.129 0.000 2.120 40 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 40 N C 1.844 177.312 175.510 -0.070 0.000 1.024 40 N CA 1.558 54.558 53.050 -0.083 0.000 0.852 40 N CB -0.438 38.023 38.487 -0.043 0.000 1.003 40 N HN 0.536 nan 8.380 nan 0.000 0.424 41 A N 0.895 123.685 122.820 -0.050 0.000 1.902 41 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 41 A C 2.366 179.927 177.584 -0.038 0.000 1.181 41 A CA 1.903 53.924 52.037 -0.026 0.000 0.623 41 A CB -0.781 18.222 19.000 0.005 0.000 0.818 41 A HN 0.319 nan 8.150 nan 0.000 0.443 42 A N -0.458 122.311 122.820 -0.084 0.000 1.902 42 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 42 A C 2.180 179.714 177.584 -0.083 0.000 1.181 42 A CA 1.886 53.868 52.037 -0.090 0.000 0.623 42 A CB -0.412 18.438 19.000 -0.251 0.000 0.818 42 A HN 0.376 nan 8.150 nan 0.000 0.443 43 K N 0.152 120.483 120.400 -0.116 0.000 2.097 43 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 43 K C 2.229 178.806 176.600 -0.038 0.000 1.049 43 K CA 1.524 57.766 56.287 -0.075 0.000 0.933 43 K CB -0.284 32.166 32.500 -0.083 0.000 0.717 43 K HN 0.449 nan 8.250 nan 0.000 0.442 44 S N 1.337 117.016 115.700 -0.035 0.000 2.356 44 S HA -0.108 4.361 4.470 -0.001 0.000 0.223 44 S C 1.626 176.222 174.600 -0.006 0.000 1.032 44 S CA 1.093 59.282 58.200 -0.018 0.000 1.005 44 S CB -0.124 63.066 63.200 -0.017 0.000 0.867 44 S HN 0.337 nan 8.310 nan 0.000 0.449 45 E N 0.953 121.153 120.200 -0.001 0.000 2.110 45 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 45 E C 2.107 178.729 176.600 0.037 0.000 0.988 45 E CA 0.611 57.023 56.400 0.020 0.000 0.804 45 E CB -0.524 29.191 29.700 0.025 0.000 0.745 45 E HN 0.345 nan 8.360 nan 0.000 0.458 46 L N 1.933 123.173 121.223 0.028 0.000 2.017 46 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 46 L C 1.526 178.400 176.870 0.007 0.000 1.073 46 L CA 1.966 56.822 54.840 0.027 0.000 0.745 46 L CB -0.606 41.463 42.059 0.017 0.000 0.894 46 L HN -0.092 nan 8.230 nan 0.000 0.432 47 D N -0.288 120.112 120.400 0.000 0.000 2.123 47 D HA -0.242 4.398 4.640 -0.001 0.000 0.196 47 D C 2.138 178.437 176.300 -0.002 0.000 0.992 47 D CA 1.521 55.519 54.000 -0.004 0.000 0.833 47 D CB -0.121 40.676 40.800 -0.006 0.000 0.954 47 D HN 0.422 nan 8.370 nan 0.000 0.455 48 K N 0.580 120.981 120.400 0.003 0.000 2.057 48 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 48 K C 1.970 178.573 176.600 0.005 0.000 1.049 48 K CA 1.318 57.608 56.287 0.005 0.000 0.931 48 K CB -0.028 32.478 32.500 0.009 0.000 0.714 48 K HN 0.040 nan 8.250 nan 0.000 0.440 49 A N 0.558 123.383 122.820 0.007 0.000 1.930 49 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 49 A C 1.961 179.524 177.584 -0.036 0.000 1.175 49 A CA 1.232 53.262 52.037 -0.012 0.000 0.627 49 A CB -0.261 18.723 19.000 -0.027 0.000 0.815 49 A HN 0.393 nan 8.150 nan 0.000 0.443 50 I N -1.863 118.689 120.570 -0.031 0.000 3.645 50 I HA 0.267 4.436 4.170 -0.001 0.000 0.300 50 I C 1.408 177.516 176.117 -0.014 0.000 1.260 50 I CA 1.153 62.437 61.300 -0.028 0.000 1.365 50 I CB 0.321 38.304 38.000 -0.027 0.000 1.077 50 I HN 0.493 nan 8.210 nan 0.000 0.439 51 G N 1.720 110.514 108.800 -0.009 0.000 2.137 51 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.237 51 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.237 51 G C 0.350 175.248 174.900 -0.004 0.000 1.002 51 G CA 0.306 45.403 45.100 -0.006 0.000 0.702 51 G HN 0.631 nan 8.290 nan 0.000 0.515 52 R N -2.104 118.394 120.500 -0.005 0.000 2.752 52 R HA 0.590 4.930 4.340 -0.001 0.000 0.271 52 R C -0.987 175.311 176.300 -0.004 0.000 1.026 52 R CA -1.122 54.975 56.100 -0.004 0.000 0.901 52 R CB 0.329 30.627 30.300 -0.003 0.000 1.243 52 R HN 0.004 nan 8.270 nan 0.000 0.463 53 N N 1.758 120.456 118.700 -0.004 0.000 2.421 53 N HA 0.052 4.791 4.740 -0.001 0.000 0.260 53 N C -0.720 174.787 175.510 -0.004 0.000 1.173 53 N CA 0.219 53.266 53.050 -0.005 0.000 0.960 53 N CB 0.831 39.315 38.487 -0.005 0.000 1.273 53 N HN 0.659 nan 8.380 nan 0.000 0.497 54 T N 0.101 114.652 114.554 -0.005 0.000 2.754 54 T HA 0.163 4.512 4.350 -0.001 0.000 0.286 54 T C 1.051 175.749 174.700 -0.004 0.000 0.997 54 T CA -0.636 61.462 62.100 -0.002 0.000 0.982 54 T CB 0.547 69.415 68.868 -0.000 0.000 1.027 54 T HN 0.495 nan 8.240 nan 0.000 0.529 55 N N -0.705 117.994 118.700 -0.001 0.000 2.320 55 N HA 0.243 4.982 4.740 -0.001 0.000 0.237 55 N C 1.192 176.700 175.510 -0.002 0.000 1.129 55 N CA 0.062 53.110 53.050 -0.002 0.000 0.854 55 N CB -0.231 38.257 38.487 0.001 0.000 1.083 55 N HN 1.299 nan 8.380 nan 0.000 0.504 56 G N -0.952 107.846 108.800 -0.003 0.000 2.143 56 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.249 56 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.249 56 G C -0.626 174.286 174.900 0.021 0.000 0.981 56 G CA 0.346 45.445 45.100 -0.002 0.000 0.665 56 G HN 0.343 nan 8.290 nan 0.000 0.528 57 V N 1.672 121.598 119.914 0.021 0.000 2.638 57 V HA 0.777 4.897 4.120 -0.001 0.000 0.306 57 V C 0.434 176.544 176.094 0.026 0.000 1.052 57 V CA -0.441 61.877 62.300 0.030 0.000 0.885 57 V CB 1.920 33.758 31.823 0.024 0.000 0.999 57 V HN 0.737 nan 8.190 nan 0.000 0.424 58 I N 0.996 121.586 120.570 0.034 0.000 3.067 58 I HA 0.891 5.060 4.170 -0.001 0.000 0.312 58 I C 0.304 176.437 176.117 0.026 0.000 1.073 58 I CA -0.628 60.688 61.300 0.026 0.000 1.016 58 I CB 2.528 40.544 38.000 0.027 0.000 1.227 58 I HN 0.654 nan 8.210 nan 0.000 0.456 59 T N -1.071 113.496 114.554 0.021 0.000 2.881 59 T HA 0.283 4.633 4.350 -0.001 0.000 0.278 59 T C 0.776 175.491 174.700 0.024 0.000 0.982 59 T CA -0.497 61.614 62.100 0.019 0.000 0.989 59 T CB 1.749 70.626 68.868 0.014 0.000 1.058 59 T HN 0.898 nan 8.240 nan 0.000 0.529 60 K N 0.148 120.560 120.400 0.021 0.000 2.063 60 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 60 K C 1.437 178.056 176.600 0.032 0.000 1.048 60 K CA 1.838 58.139 56.287 0.024 0.000 0.928 60 K CB -0.349 32.160 32.500 0.014 0.000 0.713 60 K HN 0.606 nan 8.250 nan 0.000 0.442 61 D N 0.783 121.199 120.400 0.026 0.000 2.123 61 D HA -0.152 4.487 4.640 -0.001 0.000 0.196 61 D C 1.699 178.021 176.300 0.036 0.000 0.992 61 D CA 1.257 55.273 54.000 0.028 0.000 0.833 61 D CB -0.063 40.747 40.800 0.017 0.000 0.954 61 D HN 0.379 nan 8.370 nan 0.000 0.455 62 E N 0.342 120.559 120.200 0.028 0.000 2.077 62 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 62 E C 2.099 178.722 176.600 0.037 0.000 0.989 62 E CA 0.968 57.383 56.400 0.024 0.000 0.800 62 E CB -0.054 29.654 29.700 0.012 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.412 124.264 122.820 0.052 0.000 1.902 63 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 63 A C 1.914 179.584 177.584 0.143 0.000 1.181 63 A CA 1.557 53.642 52.037 0.080 0.000 0.623 63 A CB -0.410 18.631 19.000 0.069 0.000 0.818 63 A HN 0.167 nan 8.150 nan 0.000 0.443 64 E N -0.616 119.668 120.200 0.140 0.000 2.150 64 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 64 E C 2.063 178.794 176.600 0.220 0.000 0.985 64 E CA 1.176 57.711 56.400 0.226 0.000 0.814 64 E CB -0.094 29.697 29.700 0.152 0.000 0.752 64 E HN 0.673 nan 8.360 nan 0.000 0.466 65 K N 1.126 121.601 120.400 0.125 0.000 2.026 65 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 65 K C 2.109 178.772 176.600 0.104 0.000 1.048 65 K CA 0.929 57.270 56.287 0.090 0.000 0.929 65 K CB -0.028 32.498 32.500 0.043 0.000 0.713 65 K HN 0.075 nan 8.250 nan 0.000 0.439 66 L N 0.274 121.547 121.223 0.084 0.000 2.083 66 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 66 L C 2.487 179.505 176.870 0.247 0.000 1.083 66 L CA 0.961 55.830 54.840 0.047 0.000 0.752 66 L CB -0.550 41.413 42.059 -0.160 0.000 0.899 66 L HN 0.217 nan 8.230 nan 0.000 0.433 67 F N 1.579 121.628 119.950 0.163 0.000 2.102 67 F HA -0.250 4.276 4.527 -0.001 0.000 0.298 67 F C 2.481 178.459 175.800 0.296 0.000 1.105 67 F CA 1.723 59.886 58.000 0.271 0.000 1.239 67 F CB -0.587 38.560 39.000 0.245 0.000 0.991 67 F HN 0.117 nan 8.300 nan 0.000 0.474 68 N N 0.567 119.382 118.700 0.193 0.000 2.120 68 N HA -0.196 4.543 4.740 -0.001 0.000 0.188 68 N C 1.822 177.390 175.510 0.097 0.000 1.024 68 N CA 1.657 54.800 53.050 0.154 0.000 0.852 68 N CB -0.350 38.227 38.487 0.149 0.000 1.003 68 N HN 0.531 nan 8.380 nan 0.000 0.424 69 Q N -0.205 119.657 119.800 0.103 0.000 2.084 69 Q HA -0.120 4.220 4.340 -0.001 0.000 0.202 69 Q C 1.144 177.190 176.000 0.077 0.000 0.978 69 Q CA 1.403 57.253 55.803 0.077 0.000 0.844 69 Q CB -0.041 28.738 28.738 0.069 0.000 0.898 69 Q HN 0.408 nan 8.270 nan 0.000 0.426 70 D N -0.145 120.338 120.400 0.137 0.000 2.144 70 D HA -0.102 4.538 4.640 -0.001 0.000 0.200 70 D C 1.992 178.366 176.300 0.125 0.000 0.978 70 D CA 0.763 54.836 54.000 0.122 0.000 0.833 70 D CB -0.110 40.813 40.800 0.204 0.000 0.961 70 D HN 0.035 nan 8.370 nan 0.000 0.470 71 V N 1.326 121.284 119.914 0.073 0.000 2.295 71 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 71 V C 1.996 178.046 176.094 -0.072 0.000 1.049 71 V CA 1.669 63.908 62.300 -0.102 0.000 1.024 71 V CB -0.425 31.000 31.823 -0.664 0.000 0.648 71 V HN 0.042 nan 8.190 nan 0.000 0.447 72 D N 0.425 120.804 120.400 -0.035 0.000 2.127 72 D HA -0.201 4.438 4.640 -0.001 0.000 0.190 72 D C 2.219 178.507 176.300 -0.021 0.000 1.000 72 D CA 1.952 55.947 54.000 -0.009 0.000 0.839 72 D CB -0.437 40.374 40.800 0.019 0.000 0.955 72 D HN 0.406 nan 8.370 nan 0.000 0.446 73 A N 0.558 123.370 122.820 -0.013 0.000 1.940 73 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 73 A C 2.287 179.841 177.584 -0.049 0.000 1.176 73 A CA 2.557 54.577 52.037 -0.030 0.000 0.631 73 A CB -0.809 18.174 19.000 -0.029 0.000 0.814 73 A HN 0.270 nan 8.150 nan 0.000 0.446 74 A N -0.621 122.177 122.820 -0.036 0.000 1.877 74 A HA 0.011 4.330 4.320 -0.001 0.000 0.216 74 A C 2.245 179.775 177.584 -0.090 0.000 1.186 74 A CA 1.786 53.799 52.037 -0.039 0.000 0.620 74 A CB -0.952 18.078 19.000 0.049 0.000 0.822 74 A HN 0.395 nan 8.150 nan 0.000 0.443 75 V N -0.243 119.611 119.914 -0.100 0.000 2.295 75 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 75 V C 2.673 178.661 176.094 -0.176 0.000 1.049 75 V CA 2.392 64.588 62.300 -0.173 0.000 1.024 75 V CB -0.815 30.945 31.823 -0.104 0.000 0.648 75 V HN 0.487 nan 8.190 nan 0.000 0.447 76 R N 0.622 121.061 120.500 -0.102 0.000 2.091 76 R HA -0.112 4.227 4.340 -0.001 0.000 0.238 76 R C 2.354 178.601 176.300 -0.089 0.000 1.136 76 R CA 1.608 57.660 56.100 -0.080 0.000 0.959 76 R CB -1.232 29.040 30.300 -0.047 0.000 0.856 76 R HN 0.577 nan 8.270 nan 0.000 0.437 77 G N 0.140 108.885 108.800 -0.092 0.000 2.418 77 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.217 77 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.217 77 G C 1.459 176.297 174.900 -0.105 0.000 1.158 77 G CA 0.840 45.889 45.100 -0.085 0.000 0.771 77 G HN 0.250 nan 8.290 nan 0.000 0.545 78 I N 0.469 120.943 120.570 -0.159 0.000 2.163 78 I HA -0.174 3.995 4.170 -0.001 0.000 0.243 78 I C 2.645 178.657 176.117 -0.175 0.000 1.085 78 I CA 0.909 62.087 61.300 -0.203 0.000 1.347 78 I CB -0.187 37.574 38.000 -0.399 0.000 1.044 78 I HN 0.120 nan 8.210 nan 0.000 0.408 79 L N -0.108 121.001 121.223 -0.190 0.000 2.275 79 L HA -0.131 4.208 4.340 -0.001 0.000 0.215 79 L C 2.360 179.196 176.870 -0.057 0.000 1.119 79 L CA 1.035 55.808 54.840 -0.111 0.000 0.790 79 L CB -0.453 41.549 42.059 -0.094 0.000 0.919 79 L HN 0.170 nan 8.230 nan 0.000 0.443 80 R N -0.559 119.906 120.500 -0.058 0.000 2.297 80 R HA 0.050 4.389 4.340 -0.001 0.000 0.197 80 R C 0.623 176.906 176.300 -0.029 0.000 0.943 80 R CA -0.109 55.969 56.100 -0.036 0.000 1.038 80 R CB 0.022 30.301 30.300 -0.036 0.000 0.957 80 R HN 0.193 nan 8.270 nan 0.000 0.484 81 N N 0.550 119.229 118.700 -0.035 0.000 2.426 81 N HA 0.103 4.842 4.740 -0.001 0.000 0.257 81 N C 0.362 175.867 175.510 -0.009 0.000 1.002 81 N CA 0.031 53.067 53.050 -0.023 0.000 0.942 81 N CB 1.729 40.198 38.487 -0.029 0.000 1.112 81 N HN 0.024 nan 8.380 nan 0.000 0.499 82 A N 4.171 126.990 122.820 -0.003 0.000 2.019 82 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 82 A C 1.810 179.400 177.584 0.011 0.000 1.164 82 A CA 1.389 53.429 52.037 0.005 0.000 0.644 82 A CB 0.018 19.020 19.000 0.003 0.000 0.805 82 A HN 0.625 nan 8.150 nan 0.000 0.449 83 K N -0.456 119.951 120.400 0.010 0.000 2.166 83 K HA 0.250 4.569 4.320 -0.001 0.000 0.201 83 K C 1.679 178.295 176.600 0.026 0.000 1.052 83 K CA 0.758 57.055 56.287 0.017 0.000 0.969 83 K CB -0.292 32.218 32.500 0.016 0.000 0.761 83 K HN 0.488 nan 8.250 nan 0.000 0.459 84 L N 0.264 121.500 121.223 0.021 0.000 2.127 84 L HA 0.042 4.382 4.340 -0.001 0.000 0.203 84 L C 2.361 179.273 176.870 0.070 0.000 1.080 84 L CA 0.795 55.656 54.840 0.035 0.000 0.768 84 L CB -0.341 41.718 42.059 -0.000 0.000 0.924 84 L HN 0.112 nan 8.230 nan 0.000 0.444 85 K N 0.768 121.195 120.400 0.045 0.000 2.020 85 K HA -0.177 4.142 4.320 -0.001 0.000 0.212 85 K C -0.503 176.172 176.600 0.126 0.000 1.050 85 K CA 1.811 58.144 56.287 0.077 0.000 0.929 85 K CB -0.817 31.706 32.500 0.038 0.000 0.714 85 K HN 0.176 nan 8.250 nan 0.000 0.443 86 P HA -0.116 nan 4.420 nan 0.000 0.217 86 P C 1.522 178.876 177.300 0.089 0.000 1.150 86 P CA 1.095 64.240 63.100 0.075 0.000 0.832 86 P CB -0.030 31.697 31.700 0.045 0.000 0.787 87 V N -0.850 119.123 119.914 0.099 0.000 2.307 87 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 87 V C 2.620 178.806 176.094 0.153 0.000 1.045 87 V CA 1.667 64.029 62.300 0.104 0.000 1.024 87 V CB -1.630 30.244 31.823 0.086 0.000 0.651 87 V HN -0.033 nan 8.190 nan 0.000 0.449 88 Y N 1.638 121.973 120.300 0.059 0.000 2.128 88 Y HA -0.279 4.269 4.550 -0.003 0.000 0.284 88 Y C 2.381 178.319 175.900 0.063 0.000 1.154 88 Y CA 2.139 60.280 58.100 0.069 0.000 1.149 88 Y CB -0.349 38.140 38.460 0.048 0.000 0.976 88 Y HN 0.304 nan 8.280 nan 0.000 0.505 89 D N -0.715 119.782 120.400 0.163 0.000 2.182 89 D HA -0.173 4.466 4.640 -0.001 0.000 0.201 89 D C 2.380 178.685 176.300 0.007 0.000 0.986 89 D CA 1.597 55.638 54.000 0.067 0.000 0.847 89 D CB -0.473 40.389 40.800 0.103 0.000 0.942 89 D HN 0.500 nan 8.370 nan 0.000 0.467 90 S N -0.541 115.178 115.700 0.032 0.000 2.489 90 S HA -0.008 4.461 4.470 -0.001 0.000 0.228 90 S C 1.014 175.646 174.600 0.054 0.000 0.995 90 S CA -0.068 58.156 58.200 0.040 0.000 0.934 90 S CB -0.182 63.048 63.200 0.050 0.000 0.771 90 S HN 0.101 nan 8.310 nan 0.000 0.522 91 L N 2.995 124.224 121.223 0.010 0.000 2.399 91 L HA 0.362 4.701 4.340 -0.001 0.000 0.266 91 L C 0.543 177.376 176.870 -0.062 0.000 1.114 91 L CA -0.938 53.915 54.840 0.023 0.000 0.804 91 L CB 0.509 42.558 42.059 -0.017 0.000 1.146 91 L HN 0.381 nan 8.230 nan 0.000 0.451 92 D N 1.268 121.640 120.400 -0.047 0.000 2.371 92 D HA 0.048 4.687 4.640 -0.001 0.000 0.242 92 D C 0.743 176.954 176.300 -0.148 0.000 1.218 92 D CA -0.138 53.808 54.000 -0.090 0.000 0.945 92 D CB 1.458 42.201 40.800 -0.095 0.000 1.137 92 D HN 0.583 nan 8.370 nan 0.000 0.464 93 A N 1.057 123.807 122.820 -0.117 0.000 1.972 93 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 93 A C 2.324 179.831 177.584 -0.128 0.000 1.169 93 A CA 1.189 53.166 52.037 -0.099 0.000 0.635 93 A CB -0.715 18.273 19.000 -0.021 0.000 0.810 93 A HN 0.450 nan 8.150 nan 0.000 0.446 94 V N -0.073 119.707 119.914 -0.223 0.000 2.307 94 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 94 V C 2.575 178.354 176.094 -0.525 0.000 1.045 94 V CA 2.153 64.167 62.300 -0.477 0.000 1.024 94 V CB -0.783 30.621 31.823 -0.699 0.000 0.651 94 V HN 0.529 nan 8.190 nan 0.000 0.449 95 R N -0.294 119.958 120.500 -0.414 0.000 2.115 95 R HA -0.071 4.269 4.340 -0.001 0.000 0.230 95 R C 2.506 178.660 176.300 -0.244 0.000 1.111 95 R CA 1.011 56.885 56.100 -0.377 0.000 0.976 95 R CB -0.313 29.868 30.300 -0.199 0.000 0.870 95 R HN 0.476 nan 8.270 nan 0.000 0.445 96 R N 0.422 120.799 120.500 -0.205 0.000 2.105 96 R HA -0.111 4.229 4.340 -0.001 0.000 0.239 96 R C 2.319 178.619 176.300 0.001 0.000 1.135 96 R CA 1.454 57.455 56.100 -0.164 0.000 0.967 96 R CB -0.348 29.721 30.300 -0.385 0.000 0.861 96 R HN 0.203 nan 8.270 nan 0.000 0.442 97 A N 1.181 123.952 122.820 -0.081 0.000 1.902 97 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 97 A C 2.375 179.884 177.584 -0.125 0.000 1.181 97 A CA 1.668 53.687 52.037 -0.031 0.000 0.623 97 A CB -0.648 18.421 19.000 0.114 0.000 0.818 97 A HN 0.403 nan 8.150 nan 0.000 0.443 98 A N -0.095 122.508 122.820 -0.361 0.000 1.908 98 A HA 0.113 4.432 4.320 -0.001 0.000 0.218 98 A C 2.505 179.936 177.584 -0.256 0.000 1.181 98 A CA 2.222 53.929 52.037 -0.550 0.000 0.627 98 A CB -1.021 17.123 19.000 -1.427 0.000 0.818 98 A HN 1.068 nan 8.150 nan 0.000 0.445 99 A N 0.026 122.837 122.820 -0.016 0.000 1.877 99 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 99 A C 2.113 179.777 177.584 0.133 0.000 1.186 99 A CA 1.576 53.781 52.037 0.280 0.000 0.620 99 A CB -0.661 18.591 19.000 0.420 0.000 0.822 99 A HN 0.503 nan 8.150 nan 0.000 0.443 100 I N 0.114 120.753 120.570 0.114 0.000 2.208 100 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 100 I C 2.517 178.669 176.117 0.058 0.000 1.097 100 I CA 1.436 62.772 61.300 0.060 0.000 1.363 100 I CB -0.503 37.516 38.000 0.033 0.000 1.051 100 I HN 0.430 nan 8.210 nan 0.000 0.413 101 N N 1.376 120.092 118.700 0.026 0.000 2.069 101 N HA -0.214 4.526 4.740 -0.001 0.000 0.191 101 N C 1.957 177.525 175.510 0.097 0.000 1.031 101 N CA 1.886 54.964 53.050 0.048 0.000 0.852 101 N CB -0.130 38.381 38.487 0.040 0.000 1.018 101 N HN 0.293 nan 8.380 nan 0.000 0.423 102 M N -0.033 119.575 119.600 0.014 0.000 2.117 102 M HA -0.138 4.341 4.480 -0.001 0.000 0.262 102 M C 2.227 178.449 176.300 -0.129 0.000 1.065 102 M CA 1.157 56.355 55.300 -0.170 0.000 1.114 102 M CB -0.198 32.179 32.600 -0.370 0.000 1.361 102 M HN -0.039 nan 8.290 nan 0.000 0.408 103 V N -0.258 119.626 119.914 -0.050 0.000 2.427 103 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 103 V C 2.096 178.209 176.094 0.031 0.000 1.051 103 V CA 1.665 63.941 62.300 -0.040 0.000 1.048 103 V CB -0.786 31.012 31.823 -0.040 0.000 0.666 103 V HN 0.350 nan 8.190 nan 0.000 0.456 104 F N 0.789 120.711 119.950 -0.046 0.000 2.095 104 F HA -0.248 4.278 4.527 -0.002 0.000 0.298 104 F C 2.583 178.391 175.800 0.014 0.000 1.104 104 F CA 2.413 60.410 58.000 -0.005 0.000 1.232 104 F CB -0.220 38.797 39.000 0.027 0.000 0.987 104 F HN 0.126 nan 8.300 nan 0.000 0.475 105 Q N -0.084 119.898 119.800 0.304 0.000 2.083 105 Q HA -0.174 4.165 4.340 -0.001 0.000 0.198 105 Q C 1.908 177.958 176.000 0.085 0.000 0.969 105 Q CA 2.004 57.946 55.803 0.231 0.000 0.838 105 Q CB -0.045 28.844 28.738 0.252 0.000 0.900 105 Q HN 0.649 nan 8.270 nan 0.000 0.436 106 M N -3.109 116.488 119.600 -0.006 0.000 2.279 106 M HA 0.417 4.897 4.480 -0.001 0.000 0.306 106 M C 0.534 176.806 176.300 -0.047 0.000 0.965 106 M CA 0.415 55.699 55.300 -0.026 0.000 1.038 106 M CB 1.518 34.070 32.600 -0.081 0.000 1.636 106 M HN 0.081 nan 8.290 nan 0.000 0.574 107 G N 2.387 111.146 108.800 -0.069 0.000 2.781 107 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.683 107 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.683 107 G C 0.185 175.044 174.900 -0.069 0.000 1.390 107 G CA -0.021 45.035 45.100 -0.074 0.000 0.850 107 G HN 0.583 nan 8.290 nan 0.000 0.557 108 E N -0.655 119.509 120.200 -0.060 0.000 2.204 108 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 108 E C 2.228 178.814 176.600 -0.024 0.000 0.990 108 E CA 2.203 58.575 56.400 -0.047 0.000 0.821 108 E CB -0.893 28.781 29.700 -0.043 0.000 0.750 108 E HN 1.132 nan 8.360 nan 0.000 0.477 109 T N -1.910 112.633 114.554 -0.019 0.000 3.072 109 T HA 0.098 4.447 4.350 -0.001 0.000 0.266 109 T C 1.729 176.449 174.700 0.033 0.000 1.127 109 T CA 0.844 62.947 62.100 0.004 0.000 1.107 109 T CB -0.037 68.830 68.868 -0.002 0.000 0.910 109 T HN 0.290 nan 8.240 nan 0.000 0.513 110 G N 0.574 109.386 108.800 0.019 0.000 3.228 110 G HA2 0.375 4.334 3.960 -0.001 0.000 0.245 110 G HA3 0.375 4.334 3.960 -0.001 0.000 0.245 110 G C 1.171 176.089 174.900 0.029 0.000 1.051 110 G CA 0.337 45.474 45.100 0.062 0.000 0.809 110 G HN 0.564 nan 8.290 nan 0.000 0.531 111 V N -2.987 116.908 119.914 -0.032 0.000 3.090 111 V HA 0.492 4.612 4.120 -0.001 0.000 0.237 111 V C 2.559 178.675 176.094 0.036 0.000 1.209 111 V CA 1.243 63.460 62.300 -0.139 0.000 1.209 111 V CB -0.109 31.587 31.823 -0.213 0.000 0.971 111 V HN 0.118 nan 8.190 nan 0.000 0.477 112 A N 1.534 124.377 122.820 0.037 0.000 2.070 112 A HA 0.101 4.420 4.320 -0.001 0.000 0.220 112 A C 2.144 179.782 177.584 0.091 0.000 1.159 112 A CA 1.850 53.918 52.037 0.051 0.000 0.656 112 A CB -1.231 17.783 19.000 0.023 0.000 0.800 112 A HN 0.836 nan 8.150 nan 0.000 0.453 113 G N -2.035 106.848 108.800 0.138 0.000 2.650 113 G HA2 0.072 4.031 3.960 -0.001 0.000 0.214 113 G HA3 0.072 4.031 3.960 -0.001 0.000 0.214 113 G C 0.477 175.453 174.900 0.127 0.000 1.136 113 G CA -0.027 45.144 45.100 0.117 0.000 0.789 113 G HN 0.371 nan 8.290 nan 0.000 0.536 114 F N 2.488 122.421 119.950 -0.029 0.000 2.798 114 F HA 0.167 4.692 4.527 -0.003 0.000 0.324 114 F C 2.121 177.901 175.800 -0.032 0.000 1.210 114 F CA -0.144 57.838 58.000 -0.031 0.000 1.379 114 F CB -0.664 38.301 39.000 -0.058 0.000 1.368 114 F HN -0.040 nan 8.300 nan 0.000 0.565 115 T N -0.733 113.858 114.554 0.062 0.000 2.665 115 T HA -0.246 4.103 4.350 -0.001 0.000 0.268 115 T C 2.030 176.737 174.700 0.012 0.000 1.035 115 T CA 1.752 63.870 62.100 0.030 0.000 1.151 115 T CB -0.081 68.790 68.868 0.004 0.000 0.862 115 T HN 0.340 nan 8.240 nan 0.000 0.438 116 N N 0.842 119.535 118.700 -0.012 0.000 2.188 116 N HA 0.009 4.749 4.740 -0.001 0.000 0.184 116 N C 2.197 177.704 175.510 -0.006 0.000 1.018 116 N CA 0.794 53.832 53.050 -0.020 0.000 0.858 116 N CB -0.468 37.996 38.487 -0.038 0.000 0.989 116 N HN 0.245 nan 8.380 nan 0.000 0.426 117 S N 1.231 116.947 115.700 0.025 0.000 2.368 117 S HA 0.056 4.525 4.470 -0.001 0.000 0.225 117 S C 2.136 176.735 174.600 -0.002 0.000 1.030 117 S CA 0.515 58.740 58.200 0.042 0.000 0.999 117 S CB -0.166 63.132 63.200 0.163 0.000 0.844 117 S HN 0.210 nan 8.310 nan 0.000 0.459 118 L N 0.827 122.062 121.223 0.020 0.000 2.012 118 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 118 L C 2.679 179.539 176.870 -0.017 0.000 1.073 118 L CA 1.453 56.292 54.840 -0.001 0.000 0.748 118 L CB -0.387 41.688 42.059 0.027 0.000 0.891 118 L HN 0.232 nan 8.230 nan 0.000 0.431 119 R N -0.065 120.425 120.500 -0.018 0.000 2.073 119 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 119 R C 2.365 178.627 176.300 -0.063 0.000 1.134 119 R CA 1.572 57.652 56.100 -0.034 0.000 0.952 119 R CB -0.143 30.139 30.300 -0.030 0.000 0.850 119 R HN 0.256 nan 8.270 nan 0.000 0.433 120 M N 0.165 119.726 119.600 -0.065 0.000 2.159 120 M HA -0.170 4.310 4.480 -0.001 0.000 0.263 120 M C 2.145 178.355 176.300 -0.151 0.000 1.063 120 M CA 1.505 56.746 55.300 -0.098 0.000 1.110 120 M CB -0.193 32.369 32.600 -0.063 0.000 1.374 120 M HN 0.194 nan 8.290 nan 0.000 0.411 121 L N -0.327 120.841 121.223 -0.093 0.000 2.046 121 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 121 L C 2.655 179.461 176.870 -0.106 0.000 1.077 121 L CA 1.442 56.255 54.840 -0.046 0.000 0.747 121 L CB -0.676 41.381 42.059 -0.003 0.000 0.896 121 L HN 0.386 nan 8.230 nan 0.000 0.432 122 Q N -0.080 119.678 119.800 -0.071 0.000 2.170 122 Q HA -0.239 4.100 4.340 -0.001 0.000 0.203 122 Q C 2.102 178.017 176.000 -0.141 0.000 0.976 122 Q CA 1.356 57.121 55.803 -0.063 0.000 0.858 122 Q CB 0.091 28.813 28.738 -0.028 0.000 0.907 122 Q HN 0.527 nan 8.270 nan 0.000 0.433 123 Q N 0.005 119.691 119.800 -0.191 0.000 2.436 123 Q HA -0.044 4.295 4.340 -0.001 0.000 0.209 123 Q C -0.297 175.464 176.000 -0.398 0.000 0.965 123 Q CA 0.500 56.167 55.803 -0.227 0.000 0.910 123 Q CB 0.294 28.923 28.738 -0.181 0.000 0.980 123 Q HN 0.215 nan 8.270 nan 0.000 0.491 124 K N 0.240 120.227 120.400 -0.689 0.000 3.117 124 K HA -0.202 4.118 4.320 -0.001 0.000 0.269 124 K C -0.740 175.083 176.600 -1.295 0.000 1.098 124 K CA 0.480 55.880 56.287 -1.478 0.000 0.785 124 K CB -1.284 30.655 32.500 -0.935 0.000 1.242 124 K HN 0.249 nan 8.250 nan 0.000 0.491 125 R N 0.289 120.341 120.500 -0.746 0.000 3.235 125 R HA 0.090 4.429 4.340 -0.001 0.000 0.232 125 R C 0.625 176.799 176.300 -0.210 0.000 1.475 125 R CA -0.256 55.608 56.100 -0.393 0.000 1.405 125 R CB -0.136 30.036 30.300 -0.214 0.000 1.266 125 R HN 0.298 nan 8.270 nan 0.000 0.650 126 W N 0.563 121.869 121.300 0.011 0.000 2.381 126 W HA -0.113 4.547 4.660 0.000 0.000 0.301 126 W C 1.241 177.777 176.519 0.029 0.000 1.205 126 W CA 0.250 57.611 57.345 0.026 0.000 1.285 126 W CB 0.109 29.592 29.460 0.039 0.000 1.133 126 W HN 0.391 nan 8.180 nan 0.000 0.521 127 D N 0.318 120.856 120.400 0.230 0.000 2.117 127 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 127 D C 1.771 178.125 176.300 0.091 0.000 0.982 127 D CA 1.399 55.483 54.000 0.141 0.000 0.828 127 D CB -0.409 40.450 40.800 0.097 0.000 0.967 127 D HN 0.243 nan 8.370 nan 0.000 0.464 128 E N 0.385 120.618 120.200 0.055 0.000 2.077 128 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 128 E C 2.102 178.722 176.600 0.034 0.000 0.989 128 E CA 0.975 57.389 56.400 0.022 0.000 0.800 128 E CB -0.075 29.617 29.700 -0.013 0.000 0.746 128 E HN 0.206 nan 8.360 nan 0.000 0.452 129 A N 1.520 124.372 122.820 0.054 0.000 1.908 129 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 129 A C 2.397 180.040 177.584 0.097 0.000 1.181 129 A CA 1.817 53.891 52.037 0.062 0.000 0.627 129 A CB -0.719 18.331 19.000 0.083 0.000 0.818 129 A HN 0.304 nan 8.150 nan 0.000 0.445 130 A N -0.655 122.247 122.820 0.138 0.000 1.902 130 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 130 A C 2.239 179.871 177.584 0.081 0.000 1.181 130 A CA 1.795 53.920 52.037 0.148 0.000 0.623 130 A CB -0.948 18.146 19.000 0.157 0.000 0.818 130 A HN 0.399 nan 8.150 nan 0.000 0.443 131 V N 1.113 121.053 119.914 0.044 0.000 2.343 131 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 131 V C 2.505 178.589 176.094 -0.016 0.000 1.051 131 V CA 2.175 64.470 62.300 -0.008 0.000 1.036 131 V CB -0.912 30.907 31.823 -0.007 0.000 0.654 131 V HN 0.744 nan 8.190 nan 0.000 0.451 132 N N 0.106 118.816 118.700 0.016 0.000 2.188 132 N HA -0.117 4.622 4.740 -0.001 0.000 0.184 132 N C 1.895 177.447 175.510 0.070 0.000 1.018 132 N CA 1.286 54.346 53.050 0.016 0.000 0.858 132 N CB -0.051 38.444 38.487 0.012 0.000 0.989 132 N HN 0.424 nan 8.380 nan 0.000 0.426 133 L N 0.820 122.142 121.223 0.165 0.000 2.127 133 L HA -0.124 4.215 4.340 -0.001 0.000 0.211 133 L C 2.438 179.529 176.870 0.368 0.000 1.089 133 L CA 1.228 56.302 54.840 0.390 0.000 0.757 133 L CB -0.333 41.998 42.059 0.453 0.000 0.899 133 L HN 0.174 nan 8.230 nan 0.000 0.434 134 A N -0.649 122.198 122.820 0.045 0.000 2.119 134 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 134 A C 1.285 178.710 177.584 -0.266 0.000 1.152 134 A CA 0.568 52.387 52.037 -0.363 0.000 0.708 134 A CB -0.226 18.273 19.000 -0.836 0.000 0.805 134 A HN 0.242 nan 8.150 nan 0.000 0.460 135 K N 1.865 122.215 120.400 -0.083 0.000 2.502 135 K HA 0.236 4.555 4.320 -0.001 0.000 0.244 135 K C -0.603 176.002 176.600 0.008 0.000 1.249 135 K CA 0.226 56.483 56.287 -0.051 0.000 1.193 135 K CB -0.166 32.298 32.500 -0.061 0.000 1.674 135 K HN 0.498 nan 8.250 nan 0.000 0.302 136 S N -1.157 114.611 115.700 0.114 0.000 2.547 136 S HA 0.269 4.738 4.470 -0.001 0.000 0.270 136 S C 0.516 175.275 174.600 0.264 0.000 1.150 136 S CA -1.170 57.146 58.200 0.193 0.000 0.850 136 S CB 1.940 65.399 63.200 0.431 0.000 1.118 136 S HN 0.482 nan 8.310 nan 0.000 0.461 137 R N 0.040 120.683 120.500 0.238 0.000 2.091 137 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 137 R C 1.860 178.353 176.300 0.322 0.000 1.136 137 R CA 2.255 58.494 56.100 0.231 0.000 0.959 137 R CB -0.506 29.909 30.300 0.192 0.000 0.856 137 R HN 0.797 nan 8.270 nan 0.000 0.437 138 W N 0.686 122.132 121.300 0.242 0.000 2.301 138 W HA -0.334 4.326 4.660 -0.000 0.000 0.325 138 W C 1.947 178.599 176.519 0.221 0.000 1.250 138 W CA 2.073 59.563 57.345 0.242 0.000 1.261 138 W CB -1.152 28.507 29.460 0.332 0.000 1.157 138 W HN 0.229 nan 8.180 nan 0.000 0.473 139 Y N 1.524 121.800 120.300 -0.040 0.000 2.145 139 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 139 Y C 2.258 178.067 175.900 -0.152 0.000 1.145 139 Y CA 2.774 60.691 58.100 -0.306 0.000 1.148 139 Y CB -0.993 37.382 38.460 -0.142 0.000 0.981 139 Y HN 0.035 nan 8.280 nan 0.000 0.507 140 N N -0.453 118.324 118.700 0.129 0.000 2.166 140 N HA -0.191 4.548 4.740 -0.001 0.000 0.186 140 N C 1.658 177.133 175.510 -0.057 0.000 1.019 140 N CA 1.594 54.667 53.050 0.039 0.000 0.856 140 N CB -0.106 38.449 38.487 0.113 0.000 0.993 140 N HN 0.388 nan 8.380 nan 0.000 0.426 141 Q N -0.610 119.179 119.800 -0.018 0.000 2.212 141 Q HA 0.053 4.393 4.340 -0.001 0.000 0.199 141 Q C 0.465 176.421 176.000 -0.075 0.000 0.950 141 Q CA 1.036 56.827 55.803 -0.019 0.000 0.863 141 Q CB 0.007 28.775 28.738 0.049 0.000 0.944 141 Q HN 0.448 nan 8.270 nan 0.000 0.465 142 T N -1.682 112.784 114.554 -0.147 0.000 3.401 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.341 142 T C -2.263 172.205 174.700 -0.386 0.000 1.674 142 T CA -1.564 60.422 62.100 -0.189 0.000 1.600 142 T CB 1.359 70.184 68.868 -0.071 0.000 0.974 142 T HN -0.090 nan 8.240 nan 0.000 0.672 143 P HA -0.041 nan 4.420 nan 0.000 0.217 143 P C 1.085 178.090 177.300 -0.491 0.000 1.151 143 P CA 0.906 63.571 63.100 -0.724 0.000 0.828 143 P CB 0.266 31.554 31.700 -0.688 0.000 0.788 144 N N -0.063 118.460 118.700 -0.297 0.000 2.142 144 N HA -0.113 4.626 4.740 -0.001 0.000 0.186 144 N C 2.020 177.425 175.510 -0.175 0.000 1.023 144 N CA 0.862 53.791 53.050 -0.203 0.000 0.852 144 N CB -0.811 37.591 38.487 -0.142 0.000 0.998 144 N HN 0.143 nan 8.380 nan 0.000 0.424 145 R N 0.759 121.169 120.500 -0.151 0.000 2.066 145 R HA 0.013 4.352 4.340 -0.001 0.000 0.232 145 R C 1.907 178.157 176.300 -0.083 0.000 1.131 145 R CA 1.320 57.384 56.100 -0.060 0.000 0.955 145 R CB -0.232 30.086 30.300 0.031 0.000 0.851 145 R HN 0.173 nan 8.270 nan 0.000 0.432 146 A N 1.401 124.012 122.820 -0.349 0.000 1.908 146 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 146 A C 2.027 179.487 177.584 -0.206 0.000 1.181 146 A CA 1.663 53.313 52.037 -0.645 0.000 0.627 146 A CB -0.352 17.843 19.000 -1.342 0.000 0.818 146 A HN 0.349 nan 8.150 nan 0.000 0.445 147 K N -0.644 119.667 120.400 -0.148 0.000 2.063 147 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 147 K C 2.336 178.941 176.600 0.009 0.000 1.048 147 K CA 1.603 57.890 56.287 -0.001 0.000 0.928 147 K CB -0.195 32.285 32.500 -0.033 0.000 0.713 147 K HN 0.418 nan 8.250 nan 0.000 0.442 148 R N 0.321 120.791 120.500 -0.049 0.000 2.066 148 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 148 R C 2.332 178.707 176.300 0.124 0.000 1.131 148 R CA 1.287 57.333 56.100 -0.090 0.000 0.955 148 R CB -0.441 29.640 30.300 -0.366 0.000 0.851 148 R HN 0.018 nan 8.270 nan 0.000 0.432 149 V N 1.481 121.535 119.914 0.233 0.000 2.343 149 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 149 V C 2.283 178.550 176.094 0.288 0.000 1.051 149 V CA 1.693 64.176 62.300 0.304 0.000 1.036 149 V CB -0.382 31.748 31.823 0.512 0.000 0.654 149 V HN 0.272 nan 8.190 nan 0.000 0.451 150 I N -0.058 120.730 120.570 0.364 0.000 2.226 150 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 150 I C 2.542 178.805 176.117 0.242 0.000 1.100 150 I CA 1.836 63.370 61.300 0.391 0.000 1.374 150 I CB -0.653 37.535 38.000 0.314 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N 0.108 114.745 114.554 0.138 0.000 2.759 151 T HA -0.165 4.184 4.350 -0.001 0.000 0.269 151 T C 1.878 176.584 174.700 0.010 0.000 1.042 151 T CA 1.993 64.134 62.100 0.068 0.000 1.140 151 T CB -0.311 68.578 68.868 0.035 0.000 0.864 151 T HN 0.405 nan 8.240 nan 0.000 0.455 152 T N 1.584 116.129 114.554 -0.014 0.000 2.708 152 T HA -0.030 4.319 4.350 -0.001 0.000 0.266 152 T C 1.559 176.089 174.700 -0.282 0.000 1.037 152 T CA 0.988 62.966 62.100 -0.203 0.000 1.146 152 T CB -0.477 68.237 68.868 -0.255 0.000 0.865 152 T HN 0.273 nan 8.240 nan 0.000 0.435 153 F N 1.269 121.156 119.950 -0.105 0.000 2.171 153 F HA 0.085 4.612 4.527 -0.001 0.000 0.300 153 F C 2.576 178.241 175.800 -0.225 0.000 1.090 153 F CA 0.622 58.533 58.000 -0.148 0.000 1.293 153 F CB -0.395 38.634 39.000 0.049 0.000 1.013 153 F HN -0.019 nan 8.300 nan 0.000 0.486 154 R N -0.157 120.401 120.500 0.098 0.000 2.075 154 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 154 R C 2.093 178.308 176.300 -0.142 0.000 1.126 154 R CA 1.982 58.121 56.100 0.066 0.000 0.963 154 R CB -0.299 30.067 30.300 0.109 0.000 0.858 154 R HN 0.406 nan 8.270 nan 0.000 0.435 155 T N -4.700 109.739 114.554 -0.193 0.000 3.015 155 T HA 0.192 4.541 4.350 -0.001 0.000 0.250 155 T C 1.267 175.768 174.700 -0.332 0.000 1.057 155 T CA 0.485 62.457 62.100 -0.213 0.000 1.066 155 T CB 0.693 69.491 68.868 -0.118 0.000 0.959 155 T HN 0.350 nan 8.240 nan 0.000 0.488 156 G N 2.010 110.547 108.800 -0.438 0.000 2.203 156 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.263 156 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.263 156 G C 0.239 174.896 174.900 -0.405 0.000 1.012 156 G CA 0.891 45.711 45.100 -0.467 0.000 0.749 156 G HN 1.253 nan 8.290 nan 0.000 0.512 157 T N -4.657 109.683 114.554 -0.357 0.000 2.910 157 T HA 0.589 4.938 4.350 -0.001 0.000 0.287 157 T C 0.421 174.929 174.700 -0.320 0.000 1.050 157 T CA -0.575 61.356 62.100 -0.281 0.000 1.011 157 T CB 1.403 70.215 68.868 -0.093 0.000 1.195 157 T HN 0.285 nan 8.240 nan 0.000 0.540 158 W N 0.223 121.524 121.300 0.002 0.000 3.325 158 W HA 0.256 4.916 4.660 -0.001 0.000 0.370 158 W C 0.802 177.380 176.519 0.099 0.000 1.169 158 W CA -0.590 56.791 57.345 0.060 0.000 1.874 158 W CB 0.107 29.584 29.460 0.029 0.000 1.076 158 W HN 0.741 nan 8.180 nan 0.000 0.684 159 D N 0.780 121.306 120.400 0.210 0.000 2.182 159 D HA -0.201 4.438 4.640 -0.001 0.000 0.201 159 D C 2.218 178.584 176.300 0.111 0.000 0.986 159 D CA 1.597 55.678 54.000 0.134 0.000 0.847 159 D CB -0.400 40.437 40.800 0.061 0.000 0.942 159 D HN 0.175 nan 8.370 nan 0.000 0.467 160 A N -0.808 122.078 122.820 0.109 0.000 2.168 160 A HA -0.093 4.226 4.320 -0.001 0.000 0.215 160 A C 1.042 178.491 177.584 -0.224 0.000 1.152 160 A CA 0.610 52.606 52.037 -0.067 0.000 0.716 160 A CB -0.438 18.479 19.000 -0.138 0.000 0.794 160 A HN 0.273 nan 8.150 nan 0.000 0.465 161 Y N -0.470 119.906 120.300 0.127 0.000 2.481 161 Y HA 0.225 4.775 4.550 -0.001 0.000 0.247 161 Y C 0.509 176.435 175.900 0.044 0.000 1.151 161 Y CA -0.424 57.732 58.100 0.092 0.000 1.238 161 Y CB 0.546 39.086 38.460 0.133 0.000 1.179 161 Y HN -0.077 nan 8.280 nan 0.000 0.524 162 K N 1.469 121.955 120.400 0.143 0.000 2.298 162 K HA 0.095 4.415 4.320 -0.001 0.000 0.280 162 K C 0.372 176.995 176.600 0.038 0.000 1.032 162 K CA 0.173 56.510 56.287 0.083 0.000 0.958 162 K CB 0.488 33.036 32.500 0.080 0.000 0.978 162 K HN 0.346 nan 8.250 nan 0.000 0.472 163 N N 0.313 119.029 118.700 0.026 0.000 2.909 163 N HA -0.225 4.514 4.740 -0.001 0.000 0.242 163 N C -0.395 175.118 175.510 0.005 0.000 0.975 163 N CA 0.758 53.814 53.050 0.009 0.000 0.921 163 N CB -1.011 37.478 38.487 0.003 0.000 1.112 163 N HN 0.280 nan 8.380 nan 0.000 0.581 164 L N 0.000 121.234 121.223 0.019 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.020 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