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 1c6m_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 TTARTGTWDA YK 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 0.000 175.765 176.300 -0.891 0.000 1.140 1 M CA 0.000 54.758 55.300 -0.904 0.000 0.988 1 M CB 0.000 31.667 32.600 -1.555 0.000 1.302 2 N N 1.483 119.738 118.700 -0.743 0.000 3.106 2 N HA 0.419 5.159 4.740 -0.000 0.000 0.253 2 N C -0.206 175.162 175.510 -0.236 0.000 1.506 2 N CA -0.750 52.115 53.050 -0.308 0.000 0.876 2 N CB 0.305 38.773 38.487 -0.032 0.000 1.452 2 N HN 0.591 nan 8.380 nan 0.000 0.542 3 I N -0.267 120.280 120.570 -0.038 0.000 2.194 3 I HA -0.070 4.099 4.170 -0.000 0.000 0.246 3 I C 1.153 177.144 176.117 -0.210 0.000 1.093 3 I CA 1.515 62.742 61.300 -0.122 0.000 1.355 3 I CB -0.537 37.351 38.000 -0.186 0.000 1.046 3 I HN 0.612 nan 8.210 nan 0.000 0.413 4 F N 0.902 120.797 119.950 -0.091 0.000 2.084 4 F HA -0.156 4.371 4.527 -0.000 0.000 0.296 4 F C 2.524 178.382 175.800 0.097 0.000 1.111 4 F CA 1.866 59.867 58.000 0.001 0.000 1.224 4 F CB -0.739 38.244 39.000 -0.027 0.000 0.991 4 F HN 0.097 nan 8.300 nan 0.000 0.471 5 E N -0.140 120.143 120.200 0.138 0.000 2.110 5 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 5 E C 2.187 178.738 176.600 -0.081 0.000 0.988 5 E CA 1.302 57.703 56.400 0.001 0.000 0.804 5 E CB -0.302 29.314 29.700 -0.141 0.000 0.745 5 E HN 0.440 nan 8.360 nan 0.000 0.458 6 M N 0.689 120.167 119.600 -0.204 0.000 2.067 6 M HA -0.174 4.305 4.480 -0.000 0.000 0.260 6 M C 2.123 178.362 176.300 -0.101 0.000 1.069 6 M CA 1.507 56.619 55.300 -0.312 0.000 1.117 6 M CB 0.021 32.416 32.600 -0.343 0.000 1.334 6 M HN 0.115 nan 8.290 nan 0.000 0.407 7 L N -0.232 120.960 121.223 -0.052 0.000 2.201 7 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 7 L C 2.557 179.389 176.870 -0.063 0.000 1.105 7 L CA 0.727 55.529 54.840 -0.063 0.000 0.775 7 L CB -0.532 41.424 42.059 -0.171 0.000 0.913 7 L HN 0.313 nan 8.230 nan 0.000 0.440 8 R N 0.821 121.312 120.500 -0.014 0.000 2.120 8 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 8 R C 1.927 178.195 176.300 -0.054 0.000 1.123 8 R CA 1.601 57.623 56.100 -0.130 0.000 0.975 8 R CB -0.533 29.747 30.300 -0.033 0.000 0.866 8 R HN 0.292 nan 8.270 nan 0.000 0.446 9 I N 0.227 120.811 120.570 0.023 0.000 2.286 9 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 9 I C 1.401 177.575 176.117 0.095 0.000 1.104 9 I CA 1.503 62.853 61.300 0.083 0.000 1.397 9 I CB -0.218 37.898 38.000 0.194 0.000 1.072 9 I HN 0.148 nan 8.210 nan 0.000 0.417 10 D N 0.264 120.742 120.400 0.130 0.000 2.183 10 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 10 D C 2.051 178.401 176.300 0.084 0.000 0.969 10 D CA 1.011 55.091 54.000 0.132 0.000 0.842 10 D CB 0.003 40.917 40.800 0.190 0.000 0.957 10 D HN 0.297 nan 8.370 nan 0.000 0.484 11 E N -0.042 120.182 120.200 0.041 0.000 2.364 11 E HA 0.220 4.570 4.350 -0.000 0.000 0.196 11 E C 1.332 177.940 176.600 0.012 0.000 0.990 11 E CA 0.454 56.895 56.400 0.068 0.000 0.886 11 E CB 0.797 30.535 29.700 0.064 0.000 0.866 11 E HN 0.190 nan 8.360 nan 0.000 0.493 12 G N 1.454 110.229 108.800 -0.042 0.000 2.741 12 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.222 12 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.222 12 G C -1.011 173.832 174.900 -0.096 0.000 1.364 12 G CA -0.154 44.903 45.100 -0.072 0.000 0.866 12 G HN 0.167 nan 8.290 nan 0.000 0.555 13 L N 0.165 121.330 121.223 -0.095 0.000 2.406 13 L HA 0.832 5.171 4.340 -0.000 0.000 0.270 13 L C -0.017 176.811 176.870 -0.069 0.000 0.982 13 L CA -0.612 54.186 54.840 -0.069 0.000 0.843 13 L CB 1.474 43.496 42.059 -0.062 0.000 1.225 13 L HN 0.735 nan 8.230 nan 0.000 0.412 14 R N 5.272 125.762 120.500 -0.016 0.000 2.513 14 R HA 0.471 4.811 4.340 -0.000 0.000 0.301 14 R C 0.182 176.556 176.300 0.123 0.000 0.968 14 R CA -0.675 55.415 56.100 -0.018 0.000 0.872 14 R CB 1.910 32.060 30.300 -0.250 0.000 1.177 14 R HN 0.719 nan 8.270 nan 0.000 0.444 15 L N 1.117 122.387 121.223 0.079 0.000 2.558 15 L HA 0.155 4.495 4.340 -0.000 0.000 0.225 15 L C 0.741 177.671 176.870 0.100 0.000 1.128 15 L CA 0.640 55.530 54.840 0.083 0.000 0.868 15 L CB -0.104 41.982 42.059 0.046 0.000 1.006 15 L HN 0.249 nan 8.230 nan 0.000 0.454 16 K N 0.986 121.468 120.400 0.137 0.000 2.328 16 K HA 0.437 4.756 4.320 -0.000 0.000 0.246 16 K C -0.444 176.285 176.600 0.216 0.000 0.955 16 K CA -0.949 55.418 56.287 0.134 0.000 0.817 16 K CB 1.864 34.425 32.500 0.102 0.000 1.208 16 K HN -0.153 nan 8.250 nan 0.000 0.432 17 I N 4.619 125.274 120.570 0.142 0.000 2.775 17 I HA -0.079 4.091 4.170 -0.000 0.000 0.290 17 I C 0.186 176.455 176.117 0.254 0.000 1.203 17 I CA 0.389 61.770 61.300 0.136 0.000 1.433 17 I CB -0.168 37.854 38.000 0.036 0.000 1.354 17 I HN 0.536 nan 8.210 nan 0.000 0.579 18 Y N 4.192 124.601 120.300 0.181 0.000 2.669 18 Y HA 0.660 5.209 4.550 -0.000 0.000 0.335 18 Y C -1.157 174.852 175.900 0.181 0.000 1.116 18 Y CA -1.612 56.587 58.100 0.165 0.000 1.081 18 Y CB 0.960 39.477 38.460 0.095 0.000 1.297 18 Y HN 0.265 nan 8.280 nan 0.000 0.484 19 K N 2.104 122.620 120.400 0.193 0.000 2.206 19 K HA 0.223 4.543 4.320 -0.000 0.000 0.264 19 K C -0.880 175.796 176.600 0.127 0.000 0.967 19 K CA -0.865 55.415 56.287 -0.012 0.000 0.844 19 K CB 1.284 33.718 32.500 -0.109 0.000 1.099 19 K HN 0.842 nan 8.250 nan 0.000 0.441 20 D N 0.728 121.140 120.400 0.020 0.000 2.376 20 D HA -0.069 4.571 4.640 -0.000 0.000 0.268 20 D C 1.155 177.472 176.300 0.029 0.000 1.252 20 D CA -0.079 53.993 54.000 0.119 0.000 1.041 20 D CB -0.068 40.795 40.800 0.105 0.000 1.109 20 D HN 0.552 nan 8.370 nan 0.000 0.552 21 T N -2.945 111.631 114.554 0.036 0.000 2.915 21 T HA -0.111 4.239 4.350 -0.000 0.000 0.269 21 T C 1.056 175.704 174.700 -0.086 0.000 1.071 21 T CA 0.876 62.974 62.100 -0.005 0.000 1.132 21 T CB -0.231 68.656 68.868 0.031 0.000 0.878 21 T HN 0.405 nan 8.240 nan 0.000 0.479 22 E N 0.930 121.025 120.200 -0.174 0.000 2.474 22 E HA 0.269 4.619 4.350 -0.000 0.000 0.195 22 E C 1.487 177.714 176.600 -0.623 0.000 1.039 22 E CA 0.477 56.660 56.400 -0.361 0.000 0.881 22 E CB 0.214 29.660 29.700 -0.424 0.000 0.970 22 E HN 0.740 nan 8.360 nan 0.000 0.486 23 G N 1.243 109.769 108.800 -0.457 0.000 2.132 23 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.234 23 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.234 23 G C -0.281 174.329 174.900 -0.484 0.000 0.989 23 G CA -0.090 44.760 45.100 -0.415 0.000 0.676 23 G HN 0.139 nan 8.290 nan 0.000 0.522 24 Y N -0.516 119.672 120.300 -0.187 0.000 2.376 24 Y HA 0.652 5.202 4.550 -0.000 0.000 0.325 24 Y C 0.741 176.480 175.900 -0.269 0.000 1.199 24 Y CA -2.009 55.949 58.100 -0.237 0.000 1.206 24 Y CB 0.485 38.872 38.460 -0.121 0.000 1.229 24 Y HN 0.150 nan 8.280 nan 0.000 0.480 25 Y N 1.052 121.421 120.300 0.115 0.000 2.544 25 Y HA 0.311 4.860 4.550 -0.000 0.000 0.330 25 Y C 0.579 176.403 175.900 -0.128 0.000 1.136 25 Y CA 0.108 58.186 58.100 -0.037 0.000 1.417 25 Y CB 0.288 38.739 38.460 -0.016 0.000 1.229 25 Y HN 0.494 nan 8.280 nan 0.000 0.532 26 T N 4.460 118.920 114.554 -0.157 0.000 2.864 26 T HA 0.698 5.048 4.350 -0.000 0.000 0.299 26 T C -1.270 173.143 174.700 -0.477 0.000 1.166 26 T CA -0.712 61.174 62.100 -0.357 0.000 1.007 26 T CB 2.089 70.597 68.868 -0.599 0.000 1.219 26 T HN 0.519 nan 8.240 nan 0.000 0.506 27 I N -0.419 120.057 120.570 -0.156 0.000 3.102 27 I HA 0.589 4.759 4.170 -0.000 0.000 0.310 27 I C 0.657 176.949 176.117 0.292 0.000 1.246 27 I CA 0.319 61.675 61.300 0.093 0.000 0.979 27 I CB 1.626 39.695 38.000 0.115 0.000 1.267 27 I HN 0.908 nan 8.210 nan 0.000 0.451 28 G N 4.490 113.483 108.800 0.322 0.000 2.561 28 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.289 28 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.289 28 G C -0.039 174.991 174.900 0.216 0.000 1.169 28 G CA 0.420 45.652 45.100 0.221 0.000 0.980 28 G HN 0.723 nan 8.290 nan 0.000 0.550 29 I N 2.752 123.407 120.570 0.143 0.000 2.325 29 I HA 0.480 4.650 4.170 -0.000 0.000 0.285 29 I C 1.416 177.684 176.117 0.252 0.000 1.128 29 I CA 0.848 62.152 61.300 0.007 0.000 1.261 29 I CB 0.217 37.895 38.000 -0.536 0.000 1.529 29 I HN 1.766 nan 8.210 nan 0.000 0.557 30 G N 2.510 111.524 108.800 0.357 0.000 2.198 30 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 30 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 30 G C 0.212 175.270 174.900 0.264 0.000 1.025 30 G CA 0.035 45.372 45.100 0.394 0.000 0.769 30 G HN 0.738 nan 8.290 nan 0.000 0.507 31 H N -0.204 118.967 119.070 0.169 0.000 3.067 31 H HA 0.510 5.066 4.556 -0.000 0.000 0.265 31 H C 0.819 176.141 175.328 -0.010 0.000 1.234 31 H CA -0.697 55.391 56.048 0.066 0.000 1.452 31 H CB 0.164 29.983 29.762 0.095 0.000 1.527 31 H HN 0.432 nan 8.280 nan 0.000 0.486 32 L N 5.204 126.144 121.223 -0.471 0.000 2.499 32 L HA 0.028 4.368 4.340 -0.000 0.000 0.273 32 L C -0.148 176.529 176.870 -0.322 0.000 1.195 32 L CA 0.529 55.185 54.840 -0.308 0.000 0.882 32 L CB 0.336 42.253 42.059 -0.236 0.000 1.133 32 L HN 0.852 nan 8.230 nan 0.000 0.483 33 L N 3.015 124.178 121.223 -0.099 0.000 2.362 33 L HA 0.279 4.619 4.340 -0.000 0.000 0.204 33 L C 0.717 177.571 176.870 -0.026 0.000 1.060 33 L CA 0.595 55.432 54.840 -0.007 0.000 0.827 33 L CB 0.140 42.241 42.059 0.070 0.000 1.027 33 L HN 0.797 nan 8.230 nan 0.000 0.474 34 T N -1.679 112.866 114.554 -0.015 0.000 2.957 34 T HA 0.192 4.542 4.350 -0.000 0.000 0.336 34 T C -0.284 174.349 174.700 -0.113 0.000 1.462 34 T CA -0.628 61.445 62.100 -0.045 0.000 1.073 34 T CB 1.542 70.427 68.868 0.028 0.000 1.319 34 T HN -0.027 nan 8.240 nan 0.000 0.485 35 K N 1.126 121.363 120.400 -0.271 0.000 2.400 35 K HA 0.146 4.465 4.320 -0.000 0.000 0.194 35 K C 0.994 177.519 176.600 -0.124 0.000 1.033 35 K CA 0.011 55.978 56.287 -0.533 0.000 1.021 35 K CB 0.269 32.328 32.500 -0.736 0.000 0.808 35 K HN 0.486 nan 8.250 nan 0.000 0.505 36 S N 2.223 117.920 115.700 -0.006 0.000 2.564 36 S HA 0.112 4.582 4.470 -0.000 0.000 0.278 36 S C -1.706 173.005 174.600 0.186 0.000 1.333 36 S CA -1.364 56.882 58.200 0.077 0.000 1.048 36 S CB 0.823 64.058 63.200 0.057 0.000 0.900 36 S HN -0.046 nan 8.310 nan 0.000 0.505 37 P HA 0.059 nan 4.420 nan 0.000 0.242 37 P C 0.093 177.570 177.300 0.294 0.000 1.197 37 P CA 0.253 63.465 63.100 0.186 0.000 0.765 37 P CB -0.113 31.653 31.700 0.110 0.000 0.936 38 S N 0.211 116.056 115.700 0.241 0.000 2.438 38 S HA 0.231 4.701 4.470 -0.000 0.000 0.293 38 S C 0.970 175.580 174.600 0.016 0.000 1.141 38 S CA -0.751 57.532 58.200 0.139 0.000 1.080 38 S CB 0.387 63.621 63.200 0.057 0.000 0.978 38 S HN -0.111 nan 8.310 nan 0.000 0.479 39 L N 6.026 127.180 121.223 -0.115 0.000 2.141 39 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 39 L C 1.906 178.611 176.870 -0.275 0.000 1.094 39 L CA 1.772 56.336 54.840 -0.460 0.000 0.763 39 L CB -0.541 41.305 42.059 -0.356 0.000 0.908 39 L HN 0.709 nan 8.230 nan 0.000 0.437 40 N N 0.198 118.821 118.700 -0.129 0.000 2.188 40 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 40 N C 1.829 177.292 175.510 -0.077 0.000 1.018 40 N CA 1.384 54.381 53.050 -0.088 0.000 0.858 40 N CB -0.296 38.164 38.487 -0.045 0.000 0.989 40 N HN 0.527 nan 8.380 nan 0.000 0.426 41 A N 1.449 124.232 122.820 -0.061 0.000 1.902 41 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 41 A C 2.455 180.007 177.584 -0.053 0.000 1.181 41 A CA 1.765 53.781 52.037 -0.035 0.000 0.623 41 A CB -0.731 18.270 19.000 0.002 0.000 0.818 41 A HN 0.314 nan 8.150 nan 0.000 0.443 42 A N -0.205 122.548 122.820 -0.111 0.000 1.908 42 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 42 A C 2.114 179.637 177.584 -0.102 0.000 1.181 42 A CA 1.981 53.944 52.037 -0.124 0.000 0.627 42 A CB -0.447 18.323 19.000 -0.384 0.000 0.818 42 A HN 0.538 nan 8.150 nan 0.000 0.445 43 K N -0.551 119.770 120.400 -0.131 0.000 2.097 43 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 43 K C 2.491 179.062 176.600 -0.047 0.000 1.049 43 K CA 1.368 57.604 56.287 -0.085 0.000 0.933 43 K CB -0.192 32.257 32.500 -0.084 0.000 0.717 43 K HN 0.465 nan 8.250 nan 0.000 0.442 44 S N 0.810 116.484 115.700 -0.042 0.000 2.355 44 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 44 S C 1.780 176.372 174.600 -0.014 0.000 1.031 44 S CA 1.113 59.299 58.200 -0.024 0.000 0.993 44 S CB -0.110 63.077 63.200 -0.022 0.000 0.859 44 S HN 0.189 nan 8.310 nan 0.000 0.453 45 E N 0.934 121.128 120.200 -0.009 0.000 2.085 45 E HA -0.148 4.201 4.350 -0.000 0.000 0.194 45 E C 2.082 178.694 176.600 0.020 0.000 0.994 45 E CA 0.996 57.402 56.400 0.011 0.000 0.801 45 E CB -0.640 29.074 29.700 0.023 0.000 0.743 45 E HN 0.479 nan 8.360 nan 0.000 0.453 46 L N 1.940 123.168 121.223 0.010 0.000 2.046 46 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 46 L C 1.511 178.377 176.870 -0.008 0.000 1.077 46 L CA 1.938 56.783 54.840 0.008 0.000 0.747 46 L CB -0.528 41.531 42.059 0.000 0.000 0.896 46 L HN -0.098 nan 8.230 nan 0.000 0.432 47 D N -0.368 120.025 120.400 -0.010 0.000 2.144 47 D HA -0.225 4.415 4.640 -0.000 0.000 0.199 47 D C 2.116 178.410 176.300 -0.010 0.000 0.984 47 D CA 1.401 55.394 54.000 -0.011 0.000 0.834 47 D CB -0.078 40.715 40.800 -0.012 0.000 0.955 47 D HN 0.425 nan 8.370 nan 0.000 0.465 48 K N 0.772 121.168 120.400 -0.006 0.000 2.026 48 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 48 K C 2.011 178.608 176.600 -0.005 0.000 1.048 48 K CA 1.474 57.759 56.287 -0.003 0.000 0.929 48 K CB -0.096 32.405 32.500 0.002 0.000 0.713 48 K HN 0.026 nan 8.250 nan 0.000 0.439 49 A N 0.941 123.757 122.820 -0.007 0.000 1.933 49 A HA -0.095 4.224 4.320 -0.000 0.000 0.218 49 A C 1.975 179.532 177.584 -0.045 0.000 1.175 49 A CA 1.329 53.348 52.037 -0.029 0.000 0.628 49 A CB -0.362 18.599 19.000 -0.065 0.000 0.814 49 A HN 0.346 nan 8.150 nan 0.000 0.444 50 I N -1.629 118.919 120.570 -0.037 0.000 3.035 50 I HA 0.124 4.293 4.170 -0.000 0.000 0.271 50 I C 1.732 177.838 176.117 -0.018 0.000 1.190 50 I CA 1.312 62.593 61.300 -0.031 0.000 1.472 50 I CB -1.424 36.560 38.000 -0.026 0.000 1.116 50 I HN 0.520 nan 8.210 nan 0.000 0.443 51 G N 3.042 111.834 108.800 -0.014 0.000 2.171 51 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.238 51 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.238 51 G C 0.312 175.207 174.900 -0.008 0.000 1.039 51 G CA 0.427 45.522 45.100 -0.009 0.000 0.759 51 G HN 0.619 nan 8.290 nan 0.000 0.501 52 R N -2.241 118.254 120.500 -0.008 0.000 2.741 52 R HA 0.385 4.725 4.340 -0.000 0.000 0.276 52 R C -1.341 174.954 176.300 -0.007 0.000 1.028 52 R CA -0.943 55.153 56.100 -0.007 0.000 0.865 52 R CB 0.002 30.299 30.300 -0.005 0.000 1.268 52 R HN 0.019 nan 8.270 nan 0.000 0.475 53 N N 0.830 119.526 118.700 -0.007 0.000 2.421 53 N HA 0.053 4.793 4.740 -0.000 0.000 0.260 53 N C 0.676 176.182 175.510 -0.007 0.000 1.173 53 N CA 0.399 53.444 53.050 -0.007 0.000 0.960 53 N CB 1.232 39.715 38.487 -0.007 0.000 1.273 53 N HN 0.645 nan 8.380 nan 0.000 0.497 54 T N -0.170 114.380 114.554 -0.008 0.000 3.054 54 T HA -0.001 4.349 4.350 -0.000 0.000 0.259 54 T C 0.964 175.661 174.700 -0.004 0.000 1.092 54 T CA 0.167 62.264 62.100 -0.004 0.000 1.121 54 T CB -0.152 68.713 68.868 -0.004 0.000 0.912 54 T HN 0.532 nan 8.240 nan 0.000 0.489 55 N N 0.875 119.570 118.700 -0.009 0.000 2.741 55 N HA -0.173 4.566 4.740 -0.000 0.000 0.250 55 N C 0.978 176.482 175.510 -0.009 0.000 1.115 55 N CA 1.519 54.563 53.050 -0.010 0.000 0.724 55 N CB -1.621 36.863 38.487 -0.005 0.000 1.090 55 N HN 1.194 nan 8.380 nan 0.000 0.558 56 G N -2.970 105.823 108.800 -0.011 0.000 2.159 56 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.256 56 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.256 56 G C -0.084 174.827 174.900 0.018 0.000 0.977 56 G CA 0.435 45.531 45.100 -0.007 0.000 0.652 56 G HN 1.015 nan 8.290 nan 0.000 0.531 57 V N 1.738 121.663 119.914 0.018 0.000 2.735 57 V HA 0.820 4.940 4.120 -0.000 0.000 0.310 57 V C 0.441 176.550 176.094 0.024 0.000 1.061 57 V CA -0.416 61.901 62.300 0.028 0.000 0.913 57 V CB 1.978 33.815 31.823 0.022 0.000 1.005 57 V HN 0.760 nan 8.190 nan 0.000 0.428 58 I N 0.435 121.025 120.570 0.033 0.000 3.145 58 I HA 0.872 5.042 4.170 -0.000 0.000 0.313 58 I C 0.180 176.312 176.117 0.026 0.000 1.122 58 I CA -0.660 60.655 61.300 0.025 0.000 0.987 58 I CB 2.518 40.534 38.000 0.026 0.000 1.236 58 I HN 0.663 nan 8.210 nan 0.000 0.453 59 T N -1.186 113.380 114.554 0.020 0.000 2.881 59 T HA 0.292 4.641 4.350 -0.000 0.000 0.278 59 T C 0.775 175.490 174.700 0.025 0.000 0.982 59 T CA -0.457 61.655 62.100 0.019 0.000 0.989 59 T CB 1.741 70.618 68.868 0.014 0.000 1.058 59 T HN 0.907 nan 8.240 nan 0.000 0.529 60 K N 0.051 120.464 120.400 0.022 0.000 2.097 60 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 60 K C 1.434 178.053 176.600 0.033 0.000 1.049 60 K CA 1.754 58.056 56.287 0.025 0.000 0.933 60 K CB -0.368 32.142 32.500 0.016 0.000 0.717 60 K HN 0.616 nan 8.250 nan 0.000 0.442 61 D N 0.714 121.130 120.400 0.026 0.000 2.117 61 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 61 D C 1.646 177.968 176.300 0.037 0.000 0.987 61 D CA 1.216 55.233 54.000 0.029 0.000 0.829 61 D CB 0.054 40.864 40.800 0.017 0.000 0.961 61 D HN 0.333 nan 8.370 nan 0.000 0.460 62 E N 0.123 120.340 120.200 0.028 0.000 2.077 62 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 62 E C 2.075 178.696 176.600 0.036 0.000 0.989 62 E CA 0.939 57.352 56.400 0.022 0.000 0.800 62 E CB -0.064 29.643 29.700 0.010 0.000 0.746 62 E HN 0.217 nan 8.360 nan 0.000 0.452 63 A N 1.272 124.123 122.820 0.050 0.000 1.902 63 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 63 A C 1.908 179.574 177.584 0.137 0.000 1.181 63 A CA 1.553 53.636 52.037 0.077 0.000 0.623 63 A CB -0.392 18.649 19.000 0.068 0.000 0.818 63 A HN 0.159 nan 8.150 nan 0.000 0.443 64 E N -0.757 119.526 120.200 0.137 0.000 2.204 64 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 64 E C 2.042 178.776 176.600 0.222 0.000 0.989 64 E CA 1.129 57.662 56.400 0.221 0.000 0.824 64 E CB -0.043 29.745 29.700 0.147 0.000 0.756 64 E HN 0.660 nan 8.360 nan 0.000 0.477 65 K N 0.771 121.249 120.400 0.131 0.000 2.057 65 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 65 K C 2.042 178.711 176.600 0.116 0.000 1.050 65 K CA 0.735 57.081 56.287 0.099 0.000 0.935 65 K CB 0.044 32.572 32.500 0.047 0.000 0.715 65 K HN 0.082 nan 8.250 nan 0.000 0.439 66 L N 0.333 121.614 121.223 0.096 0.000 2.083 66 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 66 L C 2.415 179.449 176.870 0.273 0.000 1.083 66 L CA 0.918 55.798 54.840 0.066 0.000 0.752 66 L CB -0.465 41.538 42.059 -0.094 0.000 0.899 66 L HN 0.229 nan 8.230 nan 0.000 0.433 67 F N 1.151 121.208 119.950 0.179 0.000 2.134 67 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 67 F C 2.453 178.442 175.800 0.316 0.000 1.097 67 F CA 1.459 59.631 58.000 0.287 0.000 1.264 67 F CB -0.607 38.551 39.000 0.263 0.000 1.001 67 F HN 0.111 nan 8.300 nan 0.000 0.479 68 N N 0.449 119.310 118.700 0.268 0.000 2.069 68 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 68 N C 1.881 177.467 175.510 0.126 0.000 1.031 68 N CA 1.739 54.897 53.050 0.179 0.000 0.852 68 N CB -0.320 38.249 38.487 0.137 0.000 1.018 68 N HN 0.527 nan 8.380 nan 0.000 0.423 69 Q N 0.170 120.048 119.800 0.129 0.000 2.124 69 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 69 Q C 1.189 177.248 176.000 0.099 0.000 0.977 69 Q CA 1.091 56.951 55.803 0.095 0.000 0.850 69 Q CB 0.016 28.805 28.738 0.085 0.000 0.901 69 Q HN 0.316 nan 8.270 nan 0.000 0.429 70 D N -0.187 120.311 120.400 0.164 0.000 2.144 70 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 70 D C 1.921 178.310 176.300 0.147 0.000 0.978 70 D CA 0.788 54.887 54.000 0.166 0.000 0.833 70 D CB -0.054 40.925 40.800 0.299 0.000 0.961 70 D HN 0.038 nan 8.370 nan 0.000 0.470 71 V N 0.822 120.776 119.914 0.067 0.000 2.358 71 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 71 V C 2.017 178.072 176.094 -0.065 0.000 1.047 71 V CA 1.701 63.935 62.300 -0.109 0.000 1.035 71 V CB -0.430 31.005 31.823 -0.647 0.000 0.658 71 V HN 0.065 nan 8.190 nan 0.000 0.452 72 D N 0.146 120.536 120.400 -0.018 0.000 2.092 72 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 72 D C 2.173 178.464 176.300 -0.014 0.000 0.994 72 D CA 1.700 55.701 54.000 0.001 0.000 0.828 72 D CB -0.226 40.595 40.800 0.034 0.000 0.963 72 D HN 0.380 nan 8.370 nan 0.000 0.450 73 A N 0.348 123.166 122.820 -0.004 0.000 1.940 73 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 73 A C 2.291 179.850 177.584 -0.043 0.000 1.176 73 A CA 2.245 54.270 52.037 -0.021 0.000 0.631 73 A CB -1.015 17.975 19.000 -0.016 0.000 0.814 73 A HN 0.303 nan 8.150 nan 0.000 0.446 74 A N -0.518 122.285 122.820 -0.029 0.000 1.883 74 A HA -0.038 4.281 4.320 -0.000 0.000 0.217 74 A C 2.246 179.776 177.584 -0.091 0.000 1.186 74 A CA 1.925 53.939 52.037 -0.037 0.000 0.624 74 A CB -1.005 18.023 19.000 0.047 0.000 0.822 74 A HN 0.422 nan 8.150 nan 0.000 0.444 75 V N -0.028 119.827 119.914 -0.098 0.000 2.295 75 V HA -0.223 3.896 4.120 -0.000 0.000 0.246 75 V C 2.739 178.722 176.094 -0.185 0.000 1.049 75 V CA 2.052 64.253 62.300 -0.166 0.000 1.024 75 V CB -0.822 30.941 31.823 -0.100 0.000 0.648 75 V HN 0.415 nan 8.190 nan 0.000 0.447 76 R N 0.682 121.116 120.500 -0.110 0.000 2.096 76 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 76 R C 2.414 178.651 176.300 -0.104 0.000 1.127 76 R CA 1.425 57.469 56.100 -0.092 0.000 0.968 76 R CB -1.528 28.739 30.300 -0.055 0.000 0.861 76 R HN 0.570 nan 8.270 nan 0.000 0.440 77 G N 0.793 109.531 108.800 -0.104 0.000 2.446 77 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 77 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 77 G C 1.668 176.492 174.900 -0.127 0.000 1.168 77 G CA 0.630 45.670 45.100 -0.100 0.000 0.771 77 G HN 0.266 nan 8.290 nan 0.000 0.551 78 I N 0.522 120.981 120.570 -0.185 0.000 2.163 78 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 78 I C 2.673 178.656 176.117 -0.222 0.000 1.085 78 I CA 0.936 62.089 61.300 -0.245 0.000 1.347 78 I CB -0.154 37.567 38.000 -0.465 0.000 1.044 78 I HN 0.135 nan 8.210 nan 0.000 0.408 79 L N -0.184 120.897 121.223 -0.236 0.000 2.201 79 L HA -0.155 4.184 4.340 -0.000 0.000 0.212 79 L C 2.351 179.172 176.870 -0.083 0.000 1.105 79 L CA 1.110 55.860 54.840 -0.151 0.000 0.775 79 L CB -0.559 41.426 42.059 -0.122 0.000 0.913 79 L HN 0.184 nan 8.230 nan 0.000 0.440 80 R N -0.467 119.985 120.500 -0.080 0.000 2.297 80 R HA 0.049 4.389 4.340 -0.000 0.000 0.197 80 R C 0.664 176.937 176.300 -0.045 0.000 0.943 80 R CA -0.102 55.966 56.100 -0.052 0.000 1.038 80 R CB -0.053 30.217 30.300 -0.049 0.000 0.957 80 R HN 0.221 nan 8.270 nan 0.000 0.484 81 N N 0.705 119.372 118.700 -0.056 0.000 2.426 81 N HA 0.097 4.837 4.740 -0.000 0.000 0.257 81 N C 0.404 175.899 175.510 -0.025 0.000 1.002 81 N CA 0.036 53.061 53.050 -0.041 0.000 0.942 81 N CB 1.697 40.153 38.487 -0.052 0.000 1.112 81 N HN 0.029 nan 8.380 nan 0.000 0.499 82 A N 4.732 127.544 122.820 -0.015 0.000 2.019 82 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 82 A C 1.947 179.533 177.584 0.003 0.000 1.164 82 A CA 1.213 53.248 52.037 -0.004 0.000 0.644 82 A CB -0.045 18.953 19.000 -0.002 0.000 0.805 82 A HN 0.700 nan 8.150 nan 0.000 0.449 83 K N -0.816 119.585 120.400 0.001 0.000 2.262 83 K HA 0.187 4.507 4.320 -0.000 0.000 0.200 83 K C 1.692 178.301 176.600 0.015 0.000 1.049 83 K CA 0.554 56.847 56.287 0.010 0.000 0.979 83 K CB -0.101 32.406 32.500 0.011 0.000 0.773 83 K HN 0.500 nan 8.250 nan 0.000 0.474 84 L N 0.560 121.785 121.223 0.003 0.000 2.202 84 L HA -0.026 4.314 4.340 -0.000 0.000 0.205 84 L C 2.532 179.427 176.870 0.042 0.000 1.083 84 L CA 0.651 55.497 54.840 0.010 0.000 0.790 84 L CB -0.283 41.754 42.059 -0.036 0.000 0.942 84 L HN 0.085 nan 8.230 nan 0.000 0.452 85 K N 0.837 121.249 120.400 0.020 0.000 2.063 85 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 85 K C -0.623 176.044 176.600 0.111 0.000 1.048 85 K CA 1.525 57.844 56.287 0.053 0.000 0.928 85 K CB -0.697 31.811 32.500 0.014 0.000 0.713 85 K HN 0.170 nan 8.250 nan 0.000 0.442 86 P HA -0.105 nan 4.420 nan 0.000 0.218 86 P C 1.454 178.803 177.300 0.082 0.000 1.149 86 P CA 0.961 64.102 63.100 0.068 0.000 0.817 86 P CB 0.001 31.726 31.700 0.042 0.000 0.785 87 V N -0.970 119.000 119.914 0.093 0.000 2.307 87 V HA -0.244 3.875 4.120 -0.000 0.000 0.245 87 V C 2.543 178.711 176.094 0.123 0.000 1.045 87 V CA 1.628 63.985 62.300 0.095 0.000 1.024 87 V CB -1.596 30.282 31.823 0.092 0.000 0.651 87 V HN -0.027 nan 8.190 nan 0.000 0.449 88 Y N 1.569 121.880 120.300 0.018 0.000 2.128 88 Y HA -0.272 4.277 4.550 -0.002 0.000 0.284 88 Y C 2.359 178.271 175.900 0.021 0.000 1.154 88 Y CA 2.134 60.243 58.100 0.015 0.000 1.149 88 Y CB -0.327 38.134 38.460 0.001 0.000 0.976 88 Y HN 0.291 nan 8.280 nan 0.000 0.505 89 D N -0.810 119.685 120.400 0.159 0.000 2.218 89 D HA -0.152 4.488 4.640 -0.000 0.000 0.204 89 D C 2.347 178.643 176.300 -0.007 0.000 0.976 89 D CA 1.503 55.538 54.000 0.058 0.000 0.853 89 D CB -0.390 40.468 40.800 0.098 0.000 0.939 89 D HN 0.493 nan 8.370 nan 0.000 0.481 90 S N -0.554 115.154 115.700 0.014 0.000 2.522 90 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 90 S C 1.007 175.618 174.600 0.019 0.000 0.986 90 S CA -0.125 58.086 58.200 0.019 0.000 0.929 90 S CB -0.215 63.006 63.200 0.034 0.000 0.769 90 S HN 0.094 nan 8.310 nan 0.000 0.529 91 L N 3.110 124.311 121.223 -0.037 0.000 2.418 91 L HA 0.342 4.682 4.340 -0.000 0.000 0.265 91 L C 0.660 177.466 176.870 -0.106 0.000 1.143 91 L CA -0.850 53.962 54.840 -0.046 0.000 0.809 91 L CB 0.423 42.417 42.059 -0.109 0.000 1.124 91 L HN 0.381 nan 8.230 nan 0.000 0.456 92 D N 1.368 121.713 120.400 -0.093 0.000 2.398 92 D HA 0.101 4.741 4.640 -0.000 0.000 0.247 92 D C 0.772 176.970 176.300 -0.170 0.000 1.227 92 D CA -0.162 53.767 54.000 -0.118 0.000 0.980 92 D CB 1.294 42.018 40.800 -0.125 0.000 1.106 92 D HN 0.559 nan 8.370 nan 0.000 0.493 93 A N 0.487 123.227 122.820 -0.134 0.000 1.902 93 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 93 A C 2.379 179.883 177.584 -0.133 0.000 1.181 93 A CA 1.510 53.483 52.037 -0.106 0.000 0.623 93 A CB -0.894 18.089 19.000 -0.028 0.000 0.818 93 A HN 0.430 nan 8.150 nan 0.000 0.443 94 V N 0.047 119.823 119.914 -0.231 0.000 2.270 94 V HA -0.265 3.854 4.120 -0.000 0.000 0.245 94 V C 2.620 178.459 176.094 -0.424 0.000 1.043 94 V CA 2.215 64.236 62.300 -0.465 0.000 1.014 94 V CB -0.859 30.556 31.823 -0.680 0.000 0.645 94 V HN 0.531 nan 8.190 nan 0.000 0.447 95 R N -0.183 120.110 120.500 -0.345 0.000 2.091 95 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 95 R C 2.523 178.720 176.300 -0.172 0.000 1.136 95 R CA 1.471 57.408 56.100 -0.271 0.000 0.959 95 R CB -0.414 29.714 30.300 -0.287 0.000 0.856 95 R HN 0.454 nan 8.270 nan 0.000 0.437 96 R N 0.388 120.771 120.500 -0.195 0.000 2.117 96 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 96 R C 2.337 178.642 176.300 0.008 0.000 1.143 96 R CA 1.417 57.407 56.100 -0.184 0.000 0.968 96 R CB -0.383 29.683 30.300 -0.391 0.000 0.863 96 R HN 0.243 nan 8.270 nan 0.000 0.444 97 A N 1.020 123.826 122.820 -0.023 0.000 1.940 97 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 97 A C 2.344 179.948 177.584 0.035 0.000 1.176 97 A CA 1.725 53.793 52.037 0.052 0.000 0.631 97 A CB -0.590 18.522 19.000 0.186 0.000 0.814 97 A HN 0.419 nan 8.150 nan 0.000 0.446 98 A N -0.262 122.547 122.820 -0.018 0.000 1.933 98 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 98 A C 2.464 180.076 177.584 0.046 0.000 1.175 98 A CA 1.988 54.046 52.037 0.034 0.000 0.628 98 A CB -0.880 18.127 19.000 0.011 0.000 0.814 98 A HN 1.032 nan 8.150 nan 0.000 0.444 99 A N -0.193 122.656 122.820 0.049 0.000 1.929 99 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 99 A C 2.061 179.676 177.584 0.051 0.000 1.176 99 A CA 1.342 53.413 52.037 0.056 0.000 0.628 99 A CB -0.545 18.548 19.000 0.155 0.000 0.816 99 A HN 0.481 nan 8.150 nan 0.000 0.444 100 I N 0.103 120.727 120.570 0.091 0.000 2.226 100 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 100 I C 2.483 178.632 176.117 0.053 0.000 1.100 100 I CA 1.272 62.605 61.300 0.056 0.000 1.374 100 I CB -0.407 37.621 38.000 0.048 0.000 1.057 100 I HN 0.399 nan 8.210 nan 0.000 0.413 101 N N 1.360 120.088 118.700 0.046 0.000 2.069 101 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 101 N C 1.964 177.536 175.510 0.103 0.000 1.031 101 N CA 1.805 54.897 53.050 0.070 0.000 0.852 101 N CB -0.103 38.445 38.487 0.102 0.000 1.018 101 N HN 0.283 nan 8.380 nan 0.000 0.423 102 M N -0.071 119.527 119.600 -0.004 0.000 2.108 102 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 102 M C 2.228 178.431 176.300 -0.162 0.000 1.066 102 M CA 1.110 56.297 55.300 -0.189 0.000 1.107 102 M CB -0.147 32.195 32.600 -0.431 0.000 1.356 102 M HN -0.048 nan 8.290 nan 0.000 0.406 103 V N -0.263 119.593 119.914 -0.097 0.000 2.358 103 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 103 V C 2.086 178.186 176.094 0.009 0.000 1.047 103 V CA 1.789 64.040 62.300 -0.082 0.000 1.035 103 V CB -0.718 31.060 31.823 -0.075 0.000 0.658 103 V HN 0.392 nan 8.190 nan 0.000 0.452 104 F N 0.656 120.565 119.950 -0.069 0.000 2.161 104 F HA -0.246 4.280 4.527 -0.001 0.000 0.300 104 F C 2.524 178.322 175.800 -0.004 0.000 1.089 104 F CA 2.377 60.364 58.000 -0.022 0.000 1.282 104 F CB -0.122 38.891 39.000 0.020 0.000 1.010 104 F HN 0.160 nan 8.300 nan 0.000 0.485 105 Q N 0.029 119.991 119.800 0.269 0.000 2.163 105 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 105 Q C 1.837 177.864 176.000 0.045 0.000 0.954 105 Q CA 1.613 57.537 55.803 0.202 0.000 0.851 105 Q CB -0.011 28.886 28.738 0.264 0.000 0.928 105 Q HN 0.626 nan 8.270 nan 0.000 0.459 106 M N -2.406 117.165 119.600 -0.048 0.000 2.300 106 M HA 0.408 4.888 4.480 -0.000 0.000 0.313 106 M C 0.312 176.552 176.300 -0.100 0.000 0.988 106 M CA 0.428 55.680 55.300 -0.079 0.000 1.012 106 M CB 1.448 33.962 32.600 -0.143 0.000 1.586 106 M HN 0.086 nan 8.290 nan 0.000 0.562 107 G N 2.681 111.413 108.800 -0.113 0.000 2.755 107 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.686 107 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.686 107 G C 0.070 174.897 174.900 -0.120 0.000 1.427 107 G CA 0.206 45.239 45.100 -0.112 0.000 0.873 107 G HN 0.772 nan 8.290 nan 0.000 0.580 108 E N -0.274 119.864 120.200 -0.104 0.000 2.097 108 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 108 E C 2.249 178.799 176.600 -0.084 0.000 1.000 108 E CA 2.409 58.750 56.400 -0.099 0.000 0.804 108 E CB -0.392 29.255 29.700 -0.087 0.000 0.740 108 E HN 0.634 nan 8.360 nan 0.000 0.454 109 T N 0.201 114.716 114.554 -0.065 0.000 2.708 109 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 109 T C 1.816 176.503 174.700 -0.022 0.000 1.037 109 T CA 1.271 63.349 62.100 -0.036 0.000 1.146 109 T CB -0.794 68.058 68.868 -0.026 0.000 0.865 109 T HN 0.468 nan 8.240 nan 0.000 0.435 110 G N 1.459 110.234 108.800 -0.042 0.000 2.480 110 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 110 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 110 G C 1.721 176.571 174.900 -0.083 0.000 1.200 110 G CA 1.090 46.182 45.100 -0.013 0.000 0.782 110 G HN 0.429 nan 8.290 nan 0.000 0.554 111 V N 1.795 121.532 119.914 -0.296 0.000 2.332 111 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 111 V C 3.325 179.306 176.094 -0.188 0.000 1.055 111 V CA 1.999 63.995 62.300 -0.507 0.000 1.038 111 V CB -1.009 30.558 31.823 -0.426 0.000 0.651 111 V HN 0.489 nan 8.190 nan 0.000 0.450 112 A N 0.520 123.297 122.820 -0.071 0.000 2.131 112 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 112 A C 2.227 179.861 177.584 0.084 0.000 1.158 112 A CA 1.582 53.620 52.037 0.002 0.000 0.665 112 A CB -0.855 18.137 19.000 -0.013 0.000 0.795 112 A HN 0.577 nan 8.150 nan 0.000 0.460 113 G N -1.967 106.929 108.800 0.159 0.000 2.813 113 G HA2 0.163 4.123 3.960 -0.000 0.000 0.209 113 G HA3 0.163 4.123 3.960 -0.000 0.000 0.209 113 G C 0.257 175.333 174.900 0.293 0.000 1.150 113 G CA -0.090 45.136 45.100 0.209 0.000 0.785 113 G HN 0.345 nan 8.290 nan 0.000 0.535 114 F N 2.293 122.236 119.950 -0.011 0.000 2.733 114 F HA 0.255 4.781 4.527 -0.002 0.000 0.344 114 F C 1.935 177.739 175.800 0.007 0.000 1.179 114 F CA -0.881 57.120 58.000 0.002 0.000 1.316 114 F CB -0.707 38.287 39.000 -0.010 0.000 1.577 114 F HN -0.087 nan 8.300 nan 0.000 0.591 115 T N -0.158 114.476 114.554 0.133 0.000 2.597 115 T HA -0.278 4.072 4.350 -0.000 0.000 0.267 115 T C 2.071 176.809 174.700 0.064 0.000 1.053 115 T CA 1.995 64.142 62.100 0.079 0.000 1.165 115 T CB -0.081 68.813 68.868 0.043 0.000 0.863 115 T HN 0.362 nan 8.240 nan 0.000 0.427 116 N N 1.044 119.769 118.700 0.042 0.000 2.069 116 N HA -0.058 4.682 4.740 -0.000 0.000 0.191 116 N C 2.206 177.747 175.510 0.053 0.000 1.031 116 N CA 1.338 54.405 53.050 0.028 0.000 0.852 116 N CB -0.572 37.916 38.487 0.001 0.000 1.018 116 N HN 0.311 nan 8.380 nan 0.000 0.423 117 S N 1.371 117.129 115.700 0.097 0.000 2.383 117 S HA 0.075 4.545 4.470 -0.000 0.000 0.227 117 S C 2.202 176.874 174.600 0.119 0.000 1.026 117 S CA 0.383 58.661 58.200 0.131 0.000 0.981 117 S CB -0.212 63.124 63.200 0.227 0.000 0.818 117 S HN 0.227 nan 8.310 nan 0.000 0.472 118 L N 1.191 122.488 121.223 0.123 0.000 2.042 118 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 118 L C 2.795 179.699 176.870 0.057 0.000 1.076 118 L CA 1.469 56.364 54.840 0.091 0.000 0.749 118 L CB -0.462 41.645 42.059 0.081 0.000 0.893 118 L HN 0.284 nan 8.230 nan 0.000 0.432 119 R N 0.137 120.661 120.500 0.040 0.000 2.081 119 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 119 R C 2.325 178.614 176.300 -0.019 0.000 1.131 119 R CA 1.529 57.634 56.100 0.009 0.000 0.960 119 R CB -0.144 30.159 30.300 0.004 0.000 0.856 119 R HN 0.262 nan 8.270 nan 0.000 0.436 120 M N 0.429 120.022 119.600 -0.011 0.000 2.175 120 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 120 M C 2.167 178.413 176.300 -0.090 0.000 1.063 120 M CA 1.417 56.684 55.300 -0.054 0.000 1.119 120 M CB -0.080 32.509 32.600 -0.019 0.000 1.377 120 M HN 0.178 nan 8.290 nan 0.000 0.415 121 L N -0.457 120.772 121.223 0.010 0.000 2.012 121 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 121 L C 2.612 179.459 176.870 -0.039 0.000 1.073 121 L CA 1.588 56.466 54.840 0.064 0.000 0.748 121 L CB -0.744 41.420 42.059 0.175 0.000 0.891 121 L HN 0.383 nan 8.230 nan 0.000 0.431 122 Q N -0.036 119.753 119.800 -0.018 0.000 2.181 122 Q HA -0.254 4.086 4.340 -0.000 0.000 0.205 122 Q C 2.003 177.937 176.000 -0.110 0.000 0.980 122 Q CA 1.558 57.343 55.803 -0.030 0.000 0.862 122 Q CB 0.073 28.807 28.738 -0.006 0.000 0.905 122 Q HN 0.542 nan 8.270 nan 0.000 0.429 123 Q N -0.339 119.362 119.800 -0.164 0.000 2.444 123 Q HA 0.018 4.358 4.340 -0.000 0.000 0.206 123 Q C -0.317 175.458 176.000 -0.376 0.000 0.948 123 Q CA 0.310 55.990 55.803 -0.205 0.000 0.946 123 Q CB 0.460 29.101 28.738 -0.161 0.000 1.027 123 Q HN 0.234 nan 8.270 nan 0.000 0.513 124 K N -0.006 119.996 120.400 -0.663 0.000 3.281 124 K HA -0.190 4.130 4.320 -0.000 0.000 0.295 124 K C -0.544 175.241 176.600 -1.360 0.000 1.233 124 K CA 0.538 55.985 56.287 -1.400 0.000 0.866 124 K CB -1.306 30.681 32.500 -0.854 0.000 1.265 124 K HN 0.225 nan 8.250 nan 0.000 0.482 125 R N 0.492 120.524 120.500 -0.780 0.000 3.235 125 R HA 0.102 4.442 4.340 -0.000 0.000 0.232 125 R C 0.740 176.900 176.300 -0.232 0.000 1.475 125 R CA -0.306 55.542 56.100 -0.421 0.000 1.405 125 R CB -0.241 29.925 30.300 -0.224 0.000 1.266 125 R HN 0.261 nan 8.270 nan 0.000 0.650 126 W N 0.736 122.038 121.300 0.003 0.000 2.333 126 W HA -0.206 4.455 4.660 0.001 0.000 0.316 126 W C 1.309 177.834 176.519 0.010 0.000 1.215 126 W CA 0.440 57.788 57.345 0.005 0.000 1.278 126 W CB -0.080 29.379 29.460 -0.003 0.000 1.154 126 W HN 0.363 nan 8.180 nan 0.000 0.486 127 D N 0.244 120.765 120.400 0.202 0.000 2.144 127 D HA -0.145 4.495 4.640 -0.000 0.000 0.200 127 D C 1.786 178.132 176.300 0.077 0.000 0.978 127 D CA 1.505 55.577 54.000 0.120 0.000 0.833 127 D CB -0.537 40.313 40.800 0.083 0.000 0.961 127 D HN 0.318 nan 8.370 nan 0.000 0.470 128 E N 0.723 120.953 120.200 0.050 0.000 2.077 128 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 128 E C 2.119 178.746 176.600 0.046 0.000 0.989 128 E CA 1.120 57.536 56.400 0.026 0.000 0.800 128 E CB -0.098 29.598 29.700 -0.007 0.000 0.746 128 E HN 0.207 nan 8.360 nan 0.000 0.452 129 A N 1.532 124.398 122.820 0.077 0.000 1.908 129 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 129 A C 2.414 180.077 177.584 0.133 0.000 1.181 129 A CA 1.795 53.901 52.037 0.115 0.000 0.627 129 A CB -0.766 18.339 19.000 0.176 0.000 0.818 129 A HN 0.300 nan 8.150 nan 0.000 0.445 130 A N -0.707 122.192 122.820 0.133 0.000 1.902 130 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 130 A C 2.242 179.853 177.584 0.045 0.000 1.181 130 A CA 1.794 53.897 52.037 0.111 0.000 0.623 130 A CB -0.874 18.189 19.000 0.105 0.000 0.818 130 A HN 0.383 nan 8.150 nan 0.000 0.443 131 V N 1.057 120.985 119.914 0.023 0.000 2.307 131 V HA -0.237 3.882 4.120 -0.000 0.000 0.245 131 V C 2.502 178.578 176.094 -0.029 0.000 1.045 131 V CA 2.065 64.350 62.300 -0.025 0.000 1.024 131 V CB -0.884 30.930 31.823 -0.016 0.000 0.651 131 V HN 0.742 nan 8.190 nan 0.000 0.449 132 N N 0.175 118.881 118.700 0.010 0.000 2.223 132 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 132 N C 1.858 177.391 175.510 0.039 0.000 1.016 132 N CA 1.254 54.309 53.050 0.009 0.000 0.863 132 N CB -0.048 38.453 38.487 0.024 0.000 0.983 132 N HN 0.434 nan 8.380 nan 0.000 0.429 133 L N 0.642 121.938 121.223 0.121 0.000 2.141 133 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 133 L C 2.369 179.377 176.870 0.230 0.000 1.094 133 L CA 1.048 56.058 54.840 0.284 0.000 0.763 133 L CB -0.292 42.017 42.059 0.417 0.000 0.908 133 L HN 0.154 nan 8.230 nan 0.000 0.437 134 A N -0.650 122.142 122.820 -0.046 0.000 2.167 134 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 134 A C 1.320 178.694 177.584 -0.350 0.000 1.151 134 A CA 0.538 52.297 52.037 -0.463 0.000 0.735 134 A CB -0.216 18.259 19.000 -0.875 0.000 0.802 134 A HN 0.221 nan 8.150 nan 0.000 0.467 135 K N 1.821 122.140 120.400 -0.136 0.000 2.751 135 K HA 0.218 4.538 4.320 -0.000 0.000 0.252 135 K C -0.608 175.981 176.600 -0.019 0.000 1.277 135 K CA 0.151 56.393 56.287 -0.075 0.000 1.226 135 K CB -0.107 32.349 32.500 -0.072 0.000 1.658 135 K HN 0.519 nan 8.250 nan 0.000 0.303 136 S N -1.441 114.308 115.700 0.081 0.000 2.579 136 S HA 0.304 4.773 4.470 -0.000 0.000 0.272 136 S C 0.552 175.281 174.600 0.215 0.000 1.141 136 S CA -1.198 57.080 58.200 0.131 0.000 0.843 136 S CB 1.960 65.326 63.200 0.276 0.000 1.122 136 S HN 0.431 nan 8.310 nan 0.000 0.468 137 R N -0.206 120.410 120.500 0.194 0.000 2.091 137 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 137 R C 1.876 178.346 176.300 0.283 0.000 1.136 137 R CA 2.033 58.251 56.100 0.198 0.000 0.959 137 R CB -0.504 29.898 30.300 0.170 0.000 0.856 137 R HN 0.787 nan 8.270 nan 0.000 0.437 138 W N 0.847 122.260 121.300 0.188 0.000 2.290 138 W HA -0.351 4.309 4.660 0.001 0.000 0.328 138 W C 1.941 178.574 176.519 0.190 0.000 1.272 138 W CA 2.181 59.653 57.345 0.211 0.000 1.262 138 W CB -1.216 28.432 29.460 0.314 0.000 1.151 138 W HN 0.231 nan 8.180 nan 0.000 0.473 139 Y N 1.580 121.848 120.300 -0.054 0.000 2.181 139 Y HA -0.275 4.275 4.550 -0.000 0.000 0.288 139 Y C 2.247 178.047 175.900 -0.166 0.000 1.146 139 Y CA 2.808 60.713 58.100 -0.326 0.000 1.164 139 Y CB -1.046 37.318 38.460 -0.160 0.000 0.982 139 Y HN 0.071 nan 8.280 nan 0.000 0.515 140 N N -0.594 118.151 118.700 0.075 0.000 2.188 140 N HA -0.176 4.564 4.740 -0.000 0.000 0.184 140 N C 1.655 177.118 175.510 -0.078 0.000 1.018 140 N CA 1.435 54.483 53.050 -0.004 0.000 0.858 140 N CB -0.088 38.457 38.487 0.097 0.000 0.989 140 N HN 0.369 nan 8.380 nan 0.000 0.426 141 Q N -0.535 119.246 119.800 -0.033 0.000 2.163 141 Q HA 0.063 4.403 4.340 -0.000 0.000 0.198 141 Q C 0.424 176.373 176.000 -0.086 0.000 0.954 141 Q CA 1.062 56.847 55.803 -0.029 0.000 0.851 141 Q CB -0.034 28.732 28.738 0.046 0.000 0.928 141 Q HN 0.431 nan 8.270 nan 0.000 0.459 142 T N -1.603 112.856 114.554 -0.157 0.000 3.410 142 T HA 0.293 4.643 4.350 -0.000 0.000 0.328 142 T C -2.318 172.164 174.700 -0.364 0.000 1.567 142 T CA -1.564 60.427 62.100 -0.182 0.000 1.626 142 T CB 1.412 70.242 68.868 -0.064 0.000 0.939 142 T HN -0.106 nan 8.240 nan 0.000 0.656 143 P HA -0.094 nan 4.420 nan 0.000 0.216 143 P C 1.222 178.246 177.300 -0.459 0.000 1.153 143 P CA 1.127 63.805 63.100 -0.703 0.000 0.848 143 P CB 0.197 31.500 31.700 -0.661 0.000 0.787 144 N N -0.267 118.263 118.700 -0.282 0.000 2.120 144 N HA -0.143 4.596 4.740 -0.000 0.000 0.188 144 N C 1.985 177.394 175.510 -0.168 0.000 1.024 144 N CA 0.923 53.857 53.050 -0.193 0.000 0.852 144 N CB -0.821 37.586 38.487 -0.134 0.000 1.003 144 N HN 0.162 nan 8.380 nan 0.000 0.424 145 R N 0.889 121.302 120.500 -0.144 0.000 2.066 145 R HA 0.011 4.350 4.340 -0.000 0.000 0.232 145 R C 1.959 178.212 176.300 -0.077 0.000 1.131 145 R CA 1.277 57.345 56.100 -0.053 0.000 0.955 145 R CB -0.313 30.008 30.300 0.035 0.000 0.851 145 R HN 0.174 nan 8.270 nan 0.000 0.432 146 A N 1.714 124.335 122.820 -0.332 0.000 1.892 146 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 146 A C 2.071 179.500 177.584 -0.258 0.000 1.188 146 A CA 2.011 53.635 52.037 -0.690 0.000 0.631 146 A CB -0.443 17.757 19.000 -1.332 0.000 0.822 146 A HN 0.395 nan 8.150 nan 0.000 0.447 147 K N -0.798 119.510 120.400 -0.153 0.000 2.063 147 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 147 K C 2.321 178.914 176.600 -0.011 0.000 1.048 147 K CA 1.463 57.739 56.287 -0.018 0.000 0.928 147 K CB -0.223 32.262 32.500 -0.024 0.000 0.713 147 K HN 0.410 nan 8.250 nan 0.000 0.442 148 R N 0.545 121.009 120.500 -0.059 0.000 2.083 148 R HA -0.116 4.224 4.340 -0.000 0.000 0.237 148 R C 2.329 178.716 176.300 0.144 0.000 1.137 148 R CA 1.463 57.509 56.100 -0.091 0.000 0.951 148 R CB -0.476 29.611 30.300 -0.356 0.000 0.851 148 R HN 0.036 nan 8.270 nan 0.000 0.434 149 V N 1.159 121.220 119.914 0.245 0.000 2.453 149 V HA -0.190 3.929 4.120 -0.000 0.000 0.247 149 V C 2.237 178.506 176.094 0.292 0.000 1.048 149 V CA 1.507 64.023 62.300 0.360 0.000 1.049 149 V CB -0.339 31.801 31.823 0.527 0.000 0.672 149 V HN 0.275 nan 8.190 nan 0.000 0.457 150 I N -0.034 120.695 120.570 0.264 0.000 2.315 150 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 150 I C 2.524 178.716 176.117 0.125 0.000 1.117 150 I CA 1.614 63.048 61.300 0.222 0.000 1.404 150 I CB -0.518 37.595 38.000 0.188 0.000 1.071 150 I HN 0.290 nan 8.210 nan 0.000 0.419 151 T N 0.066 114.673 114.554 0.089 0.000 2.788 151 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 151 T C 1.889 176.592 174.700 0.005 0.000 1.044 151 T CA 1.909 64.034 62.100 0.041 0.000 1.139 151 T CB -0.244 68.642 68.868 0.029 0.000 0.867 151 T HN 0.371 nan 8.240 nan 0.000 0.454 152 T N 1.888 116.466 114.554 0.040 0.000 2.708 152 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 152 T C 2.369 176.975 174.700 -0.158 0.000 1.037 152 T CA 1.194 63.258 62.100 -0.060 0.000 1.146 152 T CB -0.467 68.420 68.868 0.031 0.000 0.865 152 T HN 0.425 nan 8.240 nan 0.000 0.435 153 A N 1.303 124.090 122.820 -0.056 0.000 1.930 153 A HA -0.013 4.306 4.320 -0.000 0.000 0.217 153 A C 2.306 179.804 177.584 -0.142 0.000 1.175 153 A CA 1.316 53.306 52.037 -0.079 0.000 0.627 153 A CB -0.487 18.557 19.000 0.073 0.000 0.815 153 A HN 0.359 nan 8.150 nan 0.000 0.443 154 R N -0.389 120.078 120.500 -0.056 0.000 2.075 154 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 154 R C 2.172 178.325 176.300 -0.245 0.000 1.126 154 R CA 2.050 58.128 56.100 -0.036 0.000 0.963 154 R CB -0.264 30.064 30.300 0.047 0.000 0.858 154 R HN 0.656 nan 8.270 nan 0.000 0.435 155 T N -4.235 110.167 114.554 -0.254 0.000 3.037 155 T HA 0.180 4.530 4.350 -0.000 0.000 0.251 155 T C 1.264 175.722 174.700 -0.402 0.000 1.079 155 T CA 0.521 62.448 62.100 -0.288 0.000 1.067 155 T CB 0.640 69.411 68.868 -0.161 0.000 0.948 155 T HN 0.384 nan 8.240 nan 0.000 0.496 156 G N 1.889 110.408 108.800 -0.469 0.000 2.179 156 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.257 156 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.257 156 G C 0.224 174.875 174.900 -0.414 0.000 1.010 156 G CA 0.790 45.605 45.100 -0.475 0.000 0.736 156 G HN 1.262 nan 8.290 nan 0.000 0.513 157 T N -4.834 109.502 114.554 -0.363 0.000 2.887 157 T HA 0.572 4.922 4.350 -0.000 0.000 0.292 157 T C 0.326 174.841 174.700 -0.308 0.000 1.087 157 T CA -0.568 61.353 62.100 -0.298 0.000 1.009 157 T CB 1.326 70.127 68.868 -0.112 0.000 1.203 157 T HN 0.277 nan 8.240 nan 0.000 0.518 158 W N 0.364 121.682 121.300 0.030 0.000 3.400 158 W HA 0.232 4.892 4.660 0.000 0.000 0.347 158 W C 0.817 177.414 176.519 0.130 0.000 1.218 158 W CA -0.568 56.835 57.345 0.096 0.000 1.837 158 W CB 0.029 29.525 29.460 0.060 0.000 1.067 158 W HN 0.729 nan 8.180 nan 0.000 0.701 159 D N 0.827 121.363 120.400 0.227 0.000 2.190 159 D HA -0.224 4.415 4.640 -0.000 0.000 0.200 159 D C 2.179 178.559 176.300 0.133 0.000 0.992 159 D CA 1.677 55.768 54.000 0.152 0.000 0.854 159 D CB -0.570 40.274 40.800 0.073 0.000 0.936 159 D HN 0.224 nan 8.370 nan 0.000 0.462 160 A N -0.605 122.294 122.820 0.132 0.000 2.119 160 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 160 A C 1.357 178.845 177.584 -0.160 0.000 1.153 160 A CA 0.679 52.696 52.037 -0.035 0.000 0.692 160 A CB -0.495 18.450 19.000 -0.093 0.000 0.799 160 A HN 0.269 nan 8.150 nan 0.000 0.458 161 Y N -0.175 120.215 120.300 0.149 0.000 2.449 161 Y HA 0.215 4.765 4.550 -0.001 0.000 0.254 161 Y C 0.981 176.923 175.900 0.069 0.000 1.140 161 Y CA 0.010 58.183 58.100 0.122 0.000 1.272 161 Y CB 0.350 38.919 38.460 0.181 0.000 1.114 161 Y HN 0.142 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.508 120.400 0.181 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.351 56.287 0.106 0.000 0.838 162 K CB 0.000 32.567 32.500 0.112 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543