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 1kqs_1_O DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA KGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 D N 1.835 122.240 120.400 0.008 0.000 2.402 2 D HA 0.371 5.011 4.640 -0.000 0.000 0.252 2 D C 0.317 176.639 176.300 0.037 0.000 1.294 2 D CA -0.773 53.239 54.000 0.019 0.000 0.948 2 D CB 0.834 41.642 40.800 0.012 0.000 1.202 2 D HN 0.609 nan 8.370 nan 0.000 0.561 3 L N 2.506 123.771 121.223 0.069 0.000 2.685 3 L HA 0.106 4.446 4.340 -0.000 0.000 0.233 3 L C 2.052 179.019 176.870 0.163 0.000 1.173 3 L CA -0.084 54.839 54.840 0.139 0.000 0.961 3 L CB -0.141 42.068 42.059 0.250 0.000 1.217 3 L HN 0.271 nan 8.230 nan 0.000 0.478 4 S N 0.616 116.363 115.700 0.077 0.000 2.370 4 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 4 S C 2.233 176.867 174.600 0.057 0.000 1.033 4 S CA 1.003 59.230 58.200 0.044 0.000 1.011 4 S CB -0.259 62.952 63.200 0.018 0.000 0.852 4 S HN 0.419 nan 8.310 nan 0.000 0.457 5 A N 1.909 124.764 122.820 0.059 0.000 1.865 5 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 5 A C 2.339 179.974 177.584 0.085 0.000 1.191 5 A CA 1.860 53.929 52.037 0.053 0.000 0.623 5 A CB -1.080 17.942 19.000 0.038 0.000 0.826 5 A HN 0.519 nan 8.150 nan 0.000 0.444 6 Q N 0.016 119.891 119.800 0.125 0.000 2.112 6 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 6 Q C 2.097 178.286 176.000 0.315 0.000 0.987 6 Q CA 1.806 57.722 55.803 0.188 0.000 0.858 6 Q CB -0.208 28.621 28.738 0.151 0.000 0.905 6 Q HN 0.456 nan 8.270 nan 0.000 0.420 7 K N 0.322 120.895 120.400 0.288 0.000 2.074 7 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 7 K C 2.025 178.651 176.600 0.043 0.000 1.048 7 K CA 1.441 57.753 56.287 0.041 0.000 0.926 7 K CB -0.312 32.103 32.500 -0.141 0.000 0.713 7 K HN 0.230 nan 8.250 nan 0.000 0.444 8 R N 0.871 121.401 120.500 0.050 0.000 2.081 8 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 8 R C 2.448 178.779 176.300 0.052 0.000 1.131 8 R CA 1.040 57.161 56.100 0.035 0.000 0.960 8 R CB -0.189 30.128 30.300 0.028 0.000 0.856 8 R HN 0.094 nan 8.270 nan 0.000 0.436 9 L N 0.175 121.443 121.223 0.075 0.000 2.027 9 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 9 L C 2.771 179.694 176.870 0.087 0.000 1.074 9 L CA 1.222 56.104 54.840 0.070 0.000 0.745 9 L CB -0.610 41.488 42.059 0.065 0.000 0.898 9 L HN 0.312 nan 8.230 nan 0.000 0.433 10 A N 0.268 123.174 122.820 0.143 0.000 1.908 10 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 10 A C 2.501 180.148 177.584 0.104 0.000 1.181 10 A CA 1.860 53.997 52.037 0.166 0.000 0.627 10 A CB -0.759 18.442 19.000 0.334 0.000 0.818 10 A HN 0.411 nan 8.150 nan 0.000 0.445 11 A N -0.666 122.196 122.820 0.070 0.000 2.070 11 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 11 A C 1.787 179.393 177.584 0.036 0.000 1.159 11 A CA 2.131 54.191 52.037 0.039 0.000 0.656 11 A CB -0.497 18.511 19.000 0.012 0.000 0.800 11 A HN 0.581 nan 8.150 nan 0.000 0.453 12 D N -1.443 118.981 120.400 0.040 0.000 2.216 12 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 12 D C 1.770 178.090 176.300 0.034 0.000 0.960 12 D CA 1.085 55.104 54.000 0.032 0.000 0.861 12 D CB 0.041 40.858 40.800 0.028 0.000 0.985 12 D HN 0.073 nan 8.370 nan 0.000 0.493 13 V N 0.244 120.184 119.914 0.043 0.000 2.379 13 V HA -0.069 4.051 4.120 -0.000 0.000 0.245 13 V C 2.072 178.191 176.094 0.043 0.000 1.044 13 V CA 1.281 63.606 62.300 0.041 0.000 1.036 13 V CB -0.294 31.557 31.823 0.047 0.000 0.664 13 V HN 0.279 nan 8.190 nan 0.000 0.453 14 L N -0.055 121.200 121.223 0.053 0.000 2.552 14 L HA 0.087 4.427 4.340 -0.000 0.000 0.227 14 L C 0.991 177.884 176.870 0.037 0.000 1.146 14 L CA 0.989 55.860 54.840 0.051 0.000 0.858 14 L CB -0.435 41.665 42.059 0.068 0.000 0.969 14 L HN 0.436 nan 8.230 nan 0.000 0.451 15 D N 1.095 121.514 120.400 0.032 0.000 2.812 15 D HA -0.161 4.479 4.640 -0.000 0.000 0.237 15 D C -0.914 175.399 176.300 0.021 0.000 1.162 15 D CA 0.307 54.321 54.000 0.024 0.000 0.740 15 D CB -0.547 40.264 40.800 0.020 0.000 1.000 15 D HN 0.006 nan 8.370 nan 0.000 0.416 16 V N -0.438 119.489 119.914 0.022 0.000 3.232 16 V HA 0.712 4.832 4.120 -0.000 0.000 0.303 16 V C 1.126 177.227 176.094 0.011 0.000 1.311 16 V CA -0.641 61.670 62.300 0.018 0.000 1.061 16 V CB 1.986 33.823 31.823 0.023 0.000 1.085 16 V HN 0.328 nan 8.190 nan 0.000 0.447 17 G N 0.352 109.155 108.800 0.006 0.000 2.441 17 G HA2 0.262 4.222 3.960 -0.000 0.000 0.243 17 G HA3 0.262 4.222 3.960 -0.000 0.000 0.243 17 G C 0.577 175.471 174.900 -0.010 0.000 1.281 17 G CA -0.148 44.951 45.100 -0.002 0.000 0.854 17 G HN 0.853 nan 8.290 nan 0.000 0.560 18 K N 1.568 121.956 120.400 -0.019 0.000 2.127 18 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 18 K C 1.919 178.483 176.600 -0.060 0.000 1.047 18 K CA 1.464 57.725 56.287 -0.043 0.000 0.927 18 K CB -0.010 32.463 32.500 -0.045 0.000 0.716 18 K HN 0.446 nan 8.250 nan 0.000 0.450 19 N N 0.810 119.486 118.700 -0.039 0.000 2.585 19 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 19 N C 1.191 176.689 175.510 -0.020 0.000 1.102 19 N CA 0.855 53.884 53.050 -0.035 0.000 0.920 19 N CB 0.105 38.579 38.487 -0.021 0.000 0.963 19 N HN 0.280 nan 8.380 nan 0.000 0.447 20 R N 0.257 120.749 120.500 -0.012 0.000 2.308 20 R HA 0.094 4.434 4.340 -0.000 0.000 0.202 20 R C 0.556 176.877 176.300 0.034 0.000 0.898 20 R CA -0.095 56.013 56.100 0.013 0.000 1.046 20 R CB 0.518 30.827 30.300 0.015 0.000 1.026 20 R HN 0.009 nan 8.270 nan 0.000 0.512 21 V N -0.904 119.005 119.914 -0.008 0.000 2.637 21 V HA 0.168 4.288 4.120 -0.000 0.000 0.296 21 V C -0.686 175.411 176.094 0.006 0.000 1.046 21 V CA -0.706 61.595 62.300 0.003 0.000 1.066 21 V CB 0.667 32.433 31.823 -0.095 0.000 0.968 21 V HN 0.264 nan 8.190 nan 0.000 0.483 22 W N 6.284 127.555 121.300 -0.048 0.000 2.532 22 W HA 0.739 5.399 4.660 0.000 0.000 0.321 22 W C -1.598 175.073 176.519 0.254 0.000 1.037 22 W CA -1.247 56.103 57.345 0.008 0.000 1.220 22 W CB 1.773 31.256 29.460 0.039 0.000 1.361 22 W HN 0.529 nan 8.180 nan 0.000 0.468 23 F N 5.884 125.468 119.950 -0.610 0.000 2.426 23 F HA 0.204 4.731 4.527 -0.000 0.000 0.348 23 F C 0.619 175.635 175.800 -1.306 0.000 1.124 23 F CA -1.800 55.798 58.000 -0.670 0.000 1.008 23 F CB 0.857 39.642 39.000 -0.358 0.000 1.139 23 F HN 0.336 nan 8.300 nan 0.000 0.452 24 N N 5.688 123.711 118.700 -1.128 0.000 2.414 24 N HA 0.002 4.742 4.740 -0.000 0.000 0.268 24 N C -1.793 173.456 175.510 -0.434 0.000 1.286 24 N CA -0.894 51.563 53.050 -0.988 0.000 0.896 24 N CB 1.236 39.558 38.487 -0.275 0.000 1.093 24 N HN 0.211 nan 8.380 nan 0.000 0.480 25 P HA -0.115 nan 4.420 nan 0.000 0.218 25 P C 0.156 177.407 177.300 -0.081 0.000 1.146 25 P CA 1.365 64.379 63.100 -0.143 0.000 0.813 25 P CB 0.254 31.917 31.700 -0.062 0.000 0.778 26 E N -1.017 119.149 120.200 -0.057 0.000 2.489 26 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 26 E C 0.972 177.545 176.600 -0.046 0.000 1.057 26 E CA 0.212 56.595 56.400 -0.029 0.000 0.866 26 E CB -0.007 29.697 29.700 0.006 0.000 0.916 26 E HN 0.298 nan 8.360 nan 0.000 0.500 27 R N 0.544 120.994 120.500 -0.084 0.000 2.662 27 R HA 0.164 4.504 4.340 -0.000 0.000 0.396 27 R C 1.017 177.241 176.300 -0.126 0.000 1.096 27 R CA -0.058 55.986 56.100 -0.094 0.000 1.081 27 R CB 0.389 30.631 30.300 -0.097 0.000 1.382 27 R HN 0.148 nan 8.270 nan 0.000 0.580 28 Q N 0.313 120.049 119.800 -0.106 0.000 2.061 28 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 28 Q C 2.093 178.038 176.000 -0.093 0.000 0.984 28 Q CA 1.847 57.590 55.803 -0.100 0.000 0.846 28 Q CB -0.157 28.546 28.738 -0.058 0.000 0.902 28 Q HN 0.463 nan 8.270 nan 0.000 0.421 29 G N 1.752 110.510 108.800 -0.070 0.000 2.491 29 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 29 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 29 G C 1.038 175.896 174.900 -0.071 0.000 1.180 29 G CA 1.319 46.385 45.100 -0.058 0.000 0.774 29 G HN 0.277 nan 8.290 nan 0.000 0.562 30 D N 0.482 120.833 120.400 -0.082 0.000 2.117 30 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 30 D C 2.597 178.823 176.300 -0.125 0.000 0.982 30 D CA 0.578 54.525 54.000 -0.088 0.000 0.828 30 D CB -0.062 40.689 40.800 -0.082 0.000 0.967 30 D HN 0.377 nan 8.370 nan 0.000 0.464 31 I N 1.447 121.906 120.570 -0.184 0.000 2.394 31 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 31 I C 2.548 178.553 176.117 -0.188 0.000 1.136 31 I CA 0.602 61.736 61.300 -0.276 0.000 1.425 31 I CB -0.207 37.492 38.000 -0.503 0.000 1.079 31 I HN -0.103 nan 8.210 nan 0.000 0.425 32 A N 0.370 123.114 122.820 -0.126 0.000 2.024 32 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 32 A C 1.820 179.369 177.584 -0.060 0.000 1.164 32 A CA 1.845 53.839 52.037 -0.073 0.000 0.643 32 A CB -0.425 18.544 19.000 -0.052 0.000 0.806 32 A HN 0.363 nan 8.150 nan 0.000 0.451 33 D N -0.060 120.300 120.400 -0.067 0.000 2.348 33 D HA 0.205 4.845 4.640 -0.000 0.000 0.211 33 D C 0.851 177.120 176.300 -0.051 0.000 0.998 33 D CA 0.793 54.763 54.000 -0.050 0.000 0.873 33 D CB -0.192 40.581 40.800 -0.046 0.000 0.925 33 D HN 0.397 nan 8.370 nan 0.000 0.524 34 A N 1.193 123.970 122.820 -0.072 0.000 2.484 34 A HA 0.138 4.458 4.320 -0.000 0.000 0.268 34 A C 1.017 178.577 177.584 -0.040 0.000 1.114 34 A CA 0.035 52.033 52.037 -0.065 0.000 0.780 34 A CB 0.096 19.035 19.000 -0.101 0.000 1.061 34 A HN 0.003 nan 8.150 nan 0.000 0.505 35 I N 1.700 122.255 120.570 -0.026 0.000 3.883 35 I HA 0.035 4.205 4.170 -0.000 0.000 0.305 35 I C 1.522 177.635 176.117 -0.006 0.000 1.247 35 I CA 1.482 62.774 61.300 -0.014 0.000 1.350 35 I CB -0.586 37.407 38.000 -0.012 0.000 1.194 35 I HN 0.717 nan 8.210 nan 0.000 0.441 36 T N -1.905 112.644 114.554 -0.008 0.000 2.952 36 T HA 0.404 4.754 4.350 -0.000 0.000 0.286 36 T C 1.132 175.833 174.700 0.001 0.000 1.024 36 T CA -0.501 61.598 62.100 -0.002 0.000 1.029 36 T CB 2.218 71.085 68.868 -0.002 0.000 1.094 36 T HN -0.016 nan 8.240 nan 0.000 0.515 37 R N 0.099 120.604 120.500 0.007 0.000 2.105 37 R HA -0.085 4.255 4.340 -0.000 0.000 0.239 37 R C 2.296 178.601 176.300 0.008 0.000 1.135 37 R CA 1.602 57.709 56.100 0.013 0.000 0.967 37 R CB -0.347 29.962 30.300 0.015 0.000 0.861 37 R HN 0.773 nan 8.270 nan 0.000 0.442 38 E N 0.898 121.101 120.200 0.004 0.000 2.077 38 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 38 E C 1.233 177.831 176.600 -0.003 0.000 0.989 38 E CA 1.610 58.012 56.400 0.002 0.000 0.800 38 E CB -0.129 29.571 29.700 0.001 0.000 0.746 38 E HN 0.203 nan 8.360 nan 0.000 0.452 39 D N -0.595 119.799 120.400 -0.009 0.000 2.144 39 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 39 D C 1.985 178.269 176.300 -0.027 0.000 0.984 39 D CA 1.090 55.077 54.000 -0.021 0.000 0.834 39 D CB -0.221 40.562 40.800 -0.028 0.000 0.955 39 D HN 0.125 nan 8.370 nan 0.000 0.465 40 V N 1.453 121.357 119.914 -0.017 0.000 2.237 40 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 40 V C 2.490 178.586 176.094 0.002 0.000 1.046 40 V CA 1.597 63.888 62.300 -0.014 0.000 1.007 40 V CB -0.408 31.425 31.823 0.016 0.000 0.638 40 V HN 0.149 nan 8.190 nan 0.000 0.445 41 R N -0.063 120.444 120.500 0.013 0.000 2.119 41 R HA -0.282 4.058 4.340 -0.000 0.000 0.246 41 R C 2.324 178.631 176.300 0.013 0.000 1.146 41 R CA 2.091 58.202 56.100 0.018 0.000 0.962 41 R CB -0.509 29.800 30.300 0.016 0.000 0.863 41 R HN 0.654 nan 8.270 nan 0.000 0.442 42 E N 1.067 121.268 120.200 0.002 0.000 2.077 42 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 42 E C 2.019 178.617 176.600 -0.003 0.000 0.989 42 E CA 0.940 57.339 56.400 -0.002 0.000 0.800 42 E CB 0.005 29.700 29.700 -0.009 0.000 0.746 42 E HN 0.302 nan 8.360 nan 0.000 0.452 43 L N 0.179 121.392 121.223 -0.017 0.000 2.201 43 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 43 L C 2.351 179.229 176.870 0.012 0.000 1.105 43 L CA 0.253 55.078 54.840 -0.026 0.000 0.775 43 L CB -0.033 41.976 42.059 -0.084 0.000 0.913 43 L HN 0.109 nan 8.230 nan 0.000 0.440 44 V N -0.377 119.554 119.914 0.028 0.000 2.307 44 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 44 V C 1.928 178.053 176.094 0.052 0.000 1.045 44 V CA 1.756 64.093 62.300 0.061 0.000 1.024 44 V CB -0.416 31.443 31.823 0.061 0.000 0.651 44 V HN 0.437 nan 8.190 nan 0.000 0.449 45 D N -0.047 120.373 120.400 0.034 0.000 2.264 45 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 45 D C 1.887 178.205 176.300 0.029 0.000 0.966 45 D CA 0.894 54.911 54.000 0.028 0.000 0.864 45 D CB -0.088 40.723 40.800 0.019 0.000 0.933 45 D HN 0.565 nan 8.370 nan 0.000 0.499 46 E N -0.389 119.829 120.200 0.031 0.000 2.489 46 E HA 0.189 4.539 4.350 -0.000 0.000 0.193 46 E C 1.189 177.823 176.600 0.057 0.000 1.057 46 E CA 0.159 56.579 56.400 0.033 0.000 0.866 46 E CB 0.357 30.069 29.700 0.020 0.000 0.916 46 E HN 0.221 nan 8.360 nan 0.000 0.500 47 G N 1.121 109.965 108.800 0.074 0.000 2.155 47 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.257 47 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.257 47 G C 1.000 176.025 174.900 0.207 0.000 0.983 47 G CA 0.453 45.623 45.100 0.116 0.000 0.676 47 G HN 0.434 nan 8.290 nan 0.000 0.528 48 A N -0.895 122.017 122.820 0.152 0.000 2.067 48 A HA 0.570 4.890 4.320 -0.000 0.000 0.217 48 A C 1.098 178.790 177.584 0.181 0.000 1.156 48 A CA 1.153 53.273 52.037 0.139 0.000 0.683 48 A CB 0.130 19.129 19.000 -0.001 0.000 0.808 48 A HN 0.774 nan 8.150 nan 0.000 0.455 49 I N 0.173 120.872 120.570 0.214 0.000 2.447 49 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 49 I C -0.764 175.563 176.117 0.350 0.000 1.023 49 I CA -0.354 61.136 61.300 0.316 0.000 1.083 49 I CB 1.772 39.884 38.000 0.186 0.000 1.245 49 I HN 0.302 nan 8.210 nan 0.000 0.434 50 Q N 4.058 124.138 119.800 0.468 0.000 2.544 50 Q HA 0.812 5.152 4.340 -0.000 0.000 0.291 50 Q C -1.129 175.008 176.000 0.229 0.000 1.068 50 Q CA -1.096 54.872 55.803 0.275 0.000 0.785 50 Q CB 2.919 31.752 28.738 0.158 0.000 1.481 50 Q HN 0.712 nan 8.270 nan 0.000 0.430 51 A N 1.337 124.225 122.820 0.114 0.000 2.304 51 A HA 0.520 4.840 4.320 -0.000 0.000 0.314 51 A C -0.749 176.852 177.584 0.029 0.000 1.187 51 A CA -0.525 51.559 52.037 0.079 0.000 0.810 51 A CB 0.780 19.813 19.000 0.056 0.000 1.183 51 A HN 0.554 nan 8.150 nan 0.000 0.487 52 K N 1.336 121.754 120.400 0.030 0.000 2.286 52 K HA 0.167 4.487 4.320 -0.000 0.000 0.256 52 K C -0.429 176.164 176.600 -0.012 0.000 0.999 52 K CA 0.225 56.505 56.287 -0.011 0.000 0.908 52 K CB 0.354 32.858 32.500 0.008 0.000 0.981 52 K HN 0.707 nan 8.250 nan 0.000 0.500 53 D N 2.125 122.511 120.400 -0.025 0.000 2.255 53 D HA 0.069 4.709 4.640 -0.000 0.000 0.249 53 D C -0.451 175.843 176.300 -0.011 0.000 1.078 53 D CA -0.212 53.778 54.000 -0.018 0.000 0.896 53 D CB 1.076 41.861 40.800 -0.025 0.000 1.194 53 D HN 0.378 nan 8.370 nan 0.000 0.429 54 K N 0.656 121.052 120.400 -0.006 0.000 2.218 54 K HA 0.307 4.627 4.320 -0.000 0.000 0.276 54 K C 0.259 176.856 176.600 -0.005 0.000 1.022 54 K CA -0.777 55.508 56.287 -0.004 0.000 0.946 54 K CB 1.471 33.970 32.500 -0.001 0.000 1.000 54 K HN 0.283 nan 8.250 nan 0.000 0.468 55 K N 0.409 120.807 120.400 -0.005 0.000 2.127 55 K HA 0.537 4.857 4.320 -0.000 0.000 0.240 55 K C -0.342 176.256 176.600 -0.004 0.000 1.024 55 K CA -0.914 55.370 56.287 -0.005 0.000 0.918 55 K CB 1.290 33.787 32.500 -0.005 0.000 1.108 55 K HN 0.726 nan 8.250 nan 0.000 0.485 56 G N 0.668 109.465 108.800 -0.004 0.000 2.682 56 G HA2 0.257 4.217 3.960 -0.000 0.000 0.300 56 G HA3 0.257 4.217 3.960 -0.000 0.000 0.300 56 G C -1.502 173.396 174.900 -0.002 0.000 1.391 56 G CA -1.019 44.079 45.100 -0.002 0.000 0.990 56 G HN 0.566 nan 8.290 nan 0.000 0.501 57 N N 0.723 119.422 118.700 -0.001 0.000 2.483 57 N HA 0.250 4.990 4.740 -0.000 0.000 0.264 57 N C 0.431 175.941 175.510 -0.001 0.000 1.197 57 N CA 0.122 53.171 53.050 -0.001 0.000 0.927 57 N CB 1.160 39.647 38.487 -0.000 0.000 1.065 57 N HN 0.314 nan 8.380 nan 0.000 0.461 58 S N 1.837 117.537 115.700 -0.001 0.000 2.516 58 S HA 0.078 4.548 4.470 -0.000 0.000 0.282 58 S C 1.226 175.826 174.600 0.000 0.000 1.286 58 S CA -0.166 58.034 58.200 -0.001 0.000 1.066 58 S CB 0.500 63.699 63.200 -0.001 0.000 0.884 58 S HN 0.398 nan 8.310 nan 0.000 0.491 59 R N 2.298 122.798 120.500 0.000 0.000 2.466 59 R HA 0.122 4.462 4.340 -0.000 0.000 0.279 59 R C 2.011 178.312 176.300 0.001 0.000 0.976 59 R CA -0.006 56.094 56.100 0.001 0.000 1.081 59 R CB 0.004 30.305 30.300 0.001 0.000 1.215 59 R HN 0.772 nan 8.270 nan 0.000 0.546 60 G N 1.691 110.492 108.800 0.001 0.000 2.511 60 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.216 60 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.216 60 G C 1.330 176.232 174.900 0.003 0.000 1.218 60 G CA 0.336 45.437 45.100 0.002 0.000 0.788 60 G HN 0.257 nan 8.290 nan 0.000 0.560 61 R N 0.785 121.287 120.500 0.003 0.000 2.170 61 R HA -0.017 4.323 4.340 -0.000 0.000 0.242 61 R C 2.868 179.171 176.300 0.006 0.000 1.145 61 R CA 1.065 57.167 56.100 0.005 0.000 0.984 61 R CB -0.397 29.905 30.300 0.004 0.000 0.869 61 R HN 0.368 nan 8.270 nan 0.000 0.455 62 A N 1.444 124.266 122.820 0.005 0.000 1.898 62 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 62 A C 2.107 179.695 177.584 0.006 0.000 1.181 62 A CA 1.033 53.073 52.037 0.005 0.000 0.620 62 A CB -0.282 18.720 19.000 0.004 0.000 0.819 62 A HN 0.202 nan 8.150 nan 0.000 0.442 63 R N -0.247 120.256 120.500 0.005 0.000 2.081 63 R HA -0.123 4.217 4.340 -0.000 0.000 0.235 63 R C 2.143 178.447 176.300 0.006 0.000 1.131 63 R CA 1.575 57.678 56.100 0.004 0.000 0.960 63 R CB -0.320 29.982 30.300 0.003 0.000 0.856 63 R HN 0.665 nan 8.270 nan 0.000 0.436 64 E N 0.179 120.384 120.200 0.008 0.000 2.077 64 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 64 E C 2.123 178.733 176.600 0.016 0.000 0.989 64 E CA 0.939 57.346 56.400 0.012 0.000 0.800 64 E CB -0.085 29.623 29.700 0.012 0.000 0.746 64 E HN 0.233 nan 8.360 nan 0.000 0.452 65 R N 1.047 121.556 120.500 0.015 0.000 2.081 65 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 65 R C 2.240 178.550 176.300 0.016 0.000 1.131 65 R CA 1.534 57.646 56.100 0.019 0.000 0.960 65 R CB -0.024 30.285 30.300 0.015 0.000 0.856 65 R HN 0.183 nan 8.270 nan 0.000 0.436 66 Q N 0.047 119.853 119.800 0.010 0.000 2.181 66 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 66 Q C 1.982 177.983 176.000 0.002 0.000 0.980 66 Q CA 1.822 57.628 55.803 0.005 0.000 0.862 66 Q CB 0.093 28.832 28.738 0.003 0.000 0.905 66 Q HN 0.339 nan 8.270 nan 0.000 0.429 67 K N 0.172 120.575 120.400 0.004 0.000 2.031 67 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 67 K C 2.039 178.637 176.600 -0.003 0.000 1.049 67 K CA 0.762 57.049 56.287 -0.001 0.000 0.939 67 K CB 0.064 32.567 32.500 0.005 0.000 0.717 67 K HN -0.000 nan 8.250 nan 0.000 0.438 68 K N 1.029 121.441 120.400 0.021 0.000 2.044 68 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 68 K C 2.092 178.698 176.600 0.010 0.000 1.049 68 K CA 1.496 57.812 56.287 0.048 0.000 0.927 68 K CB -0.270 32.285 32.500 0.092 0.000 0.713 68 K HN 0.190 nan 8.250 nan 0.000 0.443 69 R N 0.197 120.705 120.500 0.013 0.000 2.148 69 R HA 0.021 4.361 4.340 -0.000 0.000 0.223 69 R C 2.251 178.534 176.300 -0.027 0.000 1.088 69 R CA 0.869 56.970 56.100 0.002 0.000 0.985 69 R CB -0.200 30.106 30.300 0.011 0.000 0.880 69 R HN 0.169 nan 8.270 nan 0.000 0.451 70 A N 1.385 124.186 122.820 -0.032 0.000 2.016 70 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 70 A C 1.982 179.525 177.584 -0.069 0.000 1.162 70 A CA 1.126 53.140 52.037 -0.038 0.000 0.662 70 A CB -0.055 18.929 19.000 -0.027 0.000 0.812 70 A HN 0.102 nan 8.150 nan 0.000 0.450 71 K N -1.041 119.294 120.400 -0.109 0.000 2.426 71 K HA 0.245 4.565 4.320 -0.000 0.000 0.193 71 K C 0.914 177.338 176.600 -0.294 0.000 1.028 71 K CA 1.195 57.370 56.287 -0.187 0.000 1.047 71 K CB -0.131 32.243 32.500 -0.209 0.000 0.821 71 K HN 0.741 nan 8.250 nan 0.000 0.513 72 G N -0.008 108.664 108.800 -0.215 0.000 2.184 72 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.206 72 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.206 72 G C -0.457 174.403 174.900 -0.067 0.000 0.995 72 G CA 0.026 45.029 45.100 -0.161 0.000 0.651 72 G HN 0.394 nan 8.290 nan 0.000 0.511 73 H N 0.052 119.124 119.070 0.002 0.000 2.517 73 H HA 0.600 5.156 4.556 -0.000 0.000 0.346 73 H C 1.168 176.497 175.328 0.002 0.000 1.222 73 H CA 0.373 56.423 56.048 0.002 0.000 1.314 73 H CB 0.530 30.294 29.762 0.002 0.000 1.609 73 H HN 0.383 nan 8.280 nan 0.000 0.571 74 Q N -0.159 119.728 119.800 0.144 0.000 2.478 74 Q HA -0.194 4.146 4.340 -0.000 0.000 0.286 74 Q C -0.374 175.657 176.000 0.051 0.000 1.299 74 Q CA 0.696 56.541 55.803 0.069 0.000 0.826 74 Q CB -1.165 27.610 28.738 0.061 0.000 1.199 74 Q HN 0.583 nan 8.270 nan 0.000 0.451 75 K N -0.465 119.966 120.400 0.053 0.000 2.860 75 K HA 0.234 4.554 4.320 -0.000 0.000 0.204 75 K C 0.522 177.140 176.600 0.031 0.000 1.127 75 K CA 0.230 56.539 56.287 0.036 0.000 1.050 75 K CB 1.255 33.775 32.500 0.033 0.000 0.745 75 K HN 0.265 nan 8.250 nan 0.000 0.459 76 G N 0.178 108.995 108.800 0.028 0.000 2.599 76 G HA2 0.296 4.256 3.960 -0.000 0.000 0.264 76 G HA3 0.296 4.256 3.960 -0.000 0.000 0.264 76 G C 1.125 176.033 174.900 0.015 0.000 1.200 76 G CA -0.013 45.100 45.100 0.021 0.000 0.896 76 G HN 0.149 nan 8.290 nan 0.000 0.536 77 A N 0.070 122.897 122.820 0.012 0.000 2.009 77 A HA -0.060 4.260 4.320 -0.000 0.000 0.222 77 A C 2.396 179.984 177.584 0.007 0.000 1.175 77 A CA 2.398 54.441 52.037 0.009 0.000 0.651 77 A CB -0.699 18.306 19.000 0.007 0.000 0.815 77 A HN 1.201 nan 8.150 nan 0.000 0.459 78 G N -2.265 106.539 108.800 0.007 0.000 2.920 78 G HA2 0.223 4.183 3.960 -0.000 0.000 0.208 78 G HA3 0.223 4.183 3.960 -0.000 0.000 0.208 78 G C 1.064 175.968 174.900 0.006 0.000 1.159 78 G CA 0.901 46.004 45.100 0.005 0.000 0.784 78 G HN 0.461 nan 8.290 nan 0.000 0.535 79 S N -0.623 115.083 115.700 0.009 0.000 2.603 79 S HA 0.274 4.744 4.470 -0.000 0.000 0.232 79 S C 0.859 175.465 174.600 0.010 0.000 1.016 79 S CA -0.521 57.686 58.200 0.011 0.000 0.976 79 S CB 0.670 63.878 63.200 0.015 0.000 0.921 79 S HN 0.313 nan 8.310 nan 0.000 0.516 80 R N 0.758 121.264 120.500 0.010 0.000 2.486 80 R HA 0.494 4.834 4.340 -0.000 0.000 0.286 80 R C 0.425 176.729 176.300 0.007 0.000 0.999 80 R CA -0.352 55.753 56.100 0.009 0.000 0.993 80 R CB 0.775 31.081 30.300 0.009 0.000 1.084 80 R HN -0.130 nan 8.270 nan 0.000 0.487 81 K N 0.124 120.528 120.400 0.006 0.000 2.493 81 K HA 0.220 4.540 4.320 -0.000 0.000 0.201 81 K C 0.422 177.025 176.600 0.005 0.000 1.355 81 K CA 0.388 56.678 56.287 0.005 0.000 0.953 81 K CB 0.942 33.445 32.500 0.005 0.000 1.316 81 K HN 0.695 nan 8.250 nan 0.000 0.522 82 G N 0.715 109.518 108.800 0.005 0.000 2.477 82 G HA2 0.325 4.285 3.960 -0.000 0.000 0.304 82 G HA3 0.325 4.285 3.960 -0.000 0.000 0.304 82 G C -0.759 174.144 174.900 0.005 0.000 1.175 82 G CA -0.346 44.757 45.100 0.005 0.000 0.907 82 G HN 0.020 nan 8.290 nan 0.000 0.509 83 K N -0.223 120.179 120.400 0.004 0.000 2.234 83 K HA 0.381 4.701 4.320 -0.000 0.000 0.251 83 K C 1.537 178.141 176.600 0.006 0.000 1.011 83 K CA 0.680 56.969 56.287 0.004 0.000 0.889 83 K CB 0.614 33.115 32.500 0.003 0.000 1.011 83 K HN 0.393 nan 8.250 nan 0.000 0.505 84 A N 1.780 124.604 122.820 0.006 0.000 1.851 84 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 84 A C 2.050 179.640 177.584 0.009 0.000 1.195 84 A CA 2.109 54.150 52.037 0.008 0.000 0.622 84 A CB -1.550 17.454 19.000 0.007 0.000 0.831 84 A HN 0.856 nan 8.150 nan 0.000 0.444 85 G N -1.074 107.731 108.800 0.008 0.000 2.527 85 G HA2 0.057 4.017 3.960 -0.000 0.000 0.219 85 G HA3 0.057 4.017 3.960 -0.000 0.000 0.219 85 G C 1.401 176.306 174.900 0.010 0.000 1.117 85 G CA 1.374 46.480 45.100 0.009 0.000 0.759 85 G HN 0.831 nan 8.290 nan 0.000 0.556 86 A N 0.452 123.277 122.820 0.008 0.000 1.943 86 A HA 0.226 4.546 4.320 -0.000 0.000 0.213 86 A C 2.399 179.989 177.584 0.009 0.000 1.181 86 A CA 0.856 52.897 52.037 0.008 0.000 0.653 86 A CB -0.121 18.883 19.000 0.006 0.000 0.833 86 A HN 0.319 nan 8.150 nan 0.000 0.451 87 R N -1.057 119.449 120.500 0.009 0.000 2.115 87 R HA 0.039 4.379 4.340 -0.000 0.000 0.226 87 R C 0.800 177.107 176.300 0.012 0.000 1.100 87 R CA 1.093 57.199 56.100 0.010 0.000 0.980 87 R CB 0.069 30.375 30.300 0.010 0.000 0.875 87 R HN 0.605 nan 8.270 nan 0.000 0.445 88 Q N 0.789 120.597 119.800 0.014 0.000 2.269 88 Q HA 0.126 4.466 4.340 -0.000 0.000 0.263 88 Q C -1.500 174.513 176.000 0.022 0.000 0.983 88 Q CA -0.540 55.274 55.803 0.018 0.000 0.777 88 Q CB 1.371 30.121 28.738 0.019 0.000 1.273 88 Q HN -0.021 nan 8.270 nan 0.000 0.440 89 N N 2.213 120.927 118.700 0.024 0.000 2.416 89 N HA -0.039 4.701 4.740 -0.000 0.000 0.265 89 N C 0.836 176.371 175.510 0.043 0.000 1.195 89 N CA 0.738 53.805 53.050 0.029 0.000 0.943 89 N CB 1.152 39.657 38.487 0.029 0.000 1.115 89 N HN 0.814 nan 8.380 nan 0.000 0.481 90 S N 4.276 120.001 115.700 0.040 0.000 2.374 90 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 90 S C 1.707 176.364 174.600 0.096 0.000 1.037 90 S CA 0.825 59.059 58.200 0.057 0.000 1.024 90 S CB -0.124 63.095 63.200 0.030 0.000 0.861 90 S HN 0.590 nan 8.310 nan 0.000 0.456 91 K N 1.235 121.682 120.400 0.079 0.000 2.026 91 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 91 K C 2.298 179.003 176.600 0.175 0.000 1.048 91 K CA 1.778 58.138 56.287 0.122 0.000 0.929 91 K CB -0.475 32.067 32.500 0.071 0.000 0.713 91 K HN 0.641 nan 8.250 nan 0.000 0.439 92 E N 0.367 120.630 120.200 0.105 0.000 2.118 92 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 92 E C 1.548 178.191 176.600 0.072 0.000 0.992 92 E CA 1.636 58.083 56.400 0.078 0.000 0.804 92 E CB -0.035 29.694 29.700 0.048 0.000 0.741 92 E HN 0.288 nan 8.360 nan 0.000 0.458 93 D N -0.406 120.047 120.400 0.089 0.000 2.183 93 D HA -0.165 4.475 4.640 -0.000 0.000 0.203 93 D C 1.577 177.936 176.300 0.098 0.000 0.969 93 D CA 0.952 54.996 54.000 0.074 0.000 0.842 93 D CB -0.241 40.603 40.800 0.075 0.000 0.957 93 D HN 0.393 nan 8.370 nan 0.000 0.484 94 W N 1.589 122.882 121.300 -0.011 0.000 2.436 94 W HA -0.065 4.595 4.660 -0.000 0.000 0.284 94 W C 1.325 177.834 176.519 -0.016 0.000 1.225 94 W CA 0.916 58.252 57.345 -0.016 0.000 1.271 94 W CB -0.115 29.332 29.460 -0.021 0.000 1.114 94 W HN 0.025 nan 8.180 nan 0.000 0.559 95 E N 0.568 120.703 120.200 -0.107 0.000 2.077 95 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 95 E C 2.385 178.835 176.600 -0.250 0.000 0.989 95 E CA 1.741 58.007 56.400 -0.222 0.000 0.800 95 E CB -0.553 29.141 29.700 -0.009 0.000 0.746 95 E HN 0.076 nan 8.360 nan 0.000 0.452 96 S N 0.594 116.210 115.700 -0.139 0.000 2.351 96 S HA -0.209 4.261 4.470 -0.000 0.000 0.220 96 S C 1.975 176.470 174.600 -0.174 0.000 1.035 96 S CA 1.332 59.463 58.200 -0.115 0.000 1.031 96 S CB -0.049 63.117 63.200 -0.056 0.000 0.928 96 S HN 0.146 nan 8.310 nan 0.000 0.433 97 R N 0.275 120.656 120.500 -0.198 0.000 2.082 97 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 97 R C 2.329 178.418 176.300 -0.352 0.000 1.136 97 R CA 1.680 57.650 56.100 -0.218 0.000 0.935 97 R CB -0.691 29.520 30.300 -0.148 0.000 0.842 97 R HN 0.385 nan 8.270 nan 0.000 0.430 98 I N 1.371 121.532 120.570 -0.682 0.000 2.335 98 I HA -0.274 3.896 4.170 -0.000 0.000 0.251 98 I C 2.131 178.001 176.117 -0.413 0.000 1.129 98 I CA 1.534 62.391 61.300 -0.739 0.000 1.402 98 I CB -0.432 36.747 38.000 -1.368 0.000 1.069 98 I HN 0.205 nan 8.210 nan 0.000 0.424 99 R N 0.079 120.383 120.500 -0.326 0.000 2.075 99 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 99 R C 2.352 178.578 176.300 -0.124 0.000 1.126 99 R CA 1.425 57.417 56.100 -0.180 0.000 0.963 99 R CB -0.363 29.858 30.300 -0.132 0.000 0.858 99 R HN 0.379 nan 8.270 nan 0.000 0.435 100 A N 1.289 124.032 122.820 -0.128 0.000 1.865 100 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 100 A C 2.048 179.586 177.584 -0.077 0.000 1.191 100 A CA 1.516 53.502 52.037 -0.085 0.000 0.623 100 A CB -0.596 18.355 19.000 -0.080 0.000 0.826 100 A HN 0.352 nan 8.150 nan 0.000 0.444 101 Q N -1.079 118.656 119.800 -0.108 0.000 2.234 101 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 101 Q C 2.259 178.222 176.000 -0.061 0.000 0.980 101 Q CA 1.472 57.219 55.803 -0.094 0.000 0.869 101 Q CB -0.131 28.546 28.738 -0.102 0.000 0.912 101 Q HN 0.618 nan 8.270 nan 0.000 0.436 102 R N -0.790 119.669 120.500 -0.068 0.000 2.161 102 R HA 0.014 4.354 4.340 -0.000 0.000 0.213 102 R C 2.108 178.471 176.300 0.105 0.000 1.055 102 R CA 1.118 57.235 56.100 0.028 0.000 0.996 102 R CB 0.161 30.452 30.300 -0.014 0.000 0.901 102 R HN 0.129 nan 8.270 nan 0.000 0.456 103 T N 0.938 115.514 114.554 0.036 0.000 2.812 103 T HA -0.110 4.240 4.350 -0.000 0.000 0.264 103 T C 1.591 176.315 174.700 0.040 0.000 1.042 103 T CA 1.203 63.325 62.100 0.037 0.000 1.140 103 T CB -0.008 68.861 68.868 0.002 0.000 0.870 103 T HN 0.026 nan 8.240 nan 0.000 0.445 104 K N 1.679 122.092 120.400 0.022 0.000 1.978 104 K HA 0.034 4.354 4.320 -0.000 0.000 0.214 104 K C 2.065 178.697 176.600 0.054 0.000 1.049 104 K CA 1.454 57.750 56.287 0.014 0.000 0.939 104 K CB -0.962 31.526 32.500 -0.019 0.000 0.721 104 K HN 0.274 nan 8.250 nan 0.000 0.441 105 L N 0.405 121.693 121.223 0.109 0.000 2.129 105 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 105 L C 2.761 179.772 176.870 0.235 0.000 1.087 105 L CA 1.661 56.642 54.840 0.235 0.000 0.757 105 L CB -0.508 41.771 42.059 0.366 0.000 0.896 105 L HN 0.299 nan 8.230 nan 0.000 0.434 106 R N 0.551 121.165 120.500 0.190 0.000 2.081 106 R HA -0.177 4.163 4.340 -0.000 0.000 0.235 106 R C 2.136 178.402 176.300 -0.057 0.000 1.131 106 R CA 1.647 57.761 56.100 0.022 0.000 0.960 106 R CB -0.028 30.312 30.300 0.067 0.000 0.856 106 R HN 0.470 nan 8.270 nan 0.000 0.436 107 E N 0.604 120.797 120.200 -0.011 0.000 2.028 107 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 107 E C 2.163 178.743 176.600 -0.034 0.000 0.988 107 E CA 1.316 57.700 56.400 -0.026 0.000 0.799 107 E CB -0.233 29.460 29.700 -0.011 0.000 0.755 107 E HN 0.335 nan 8.360 nan 0.000 0.447 108 L N 0.852 122.067 121.223 -0.013 0.000 2.129 108 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 108 L C 2.787 179.636 176.870 -0.035 0.000 1.087 108 L CA 1.181 56.015 54.840 -0.010 0.000 0.757 108 L CB -0.495 41.575 42.059 0.020 0.000 0.896 108 L HN 0.131 nan 8.230 nan 0.000 0.434 109 R N 0.270 120.717 120.500 -0.089 0.000 2.057 109 R HA -0.141 4.199 4.340 -0.000 0.000 0.229 109 R C 1.947 178.168 176.300 -0.132 0.000 1.136 109 R CA 1.747 57.749 56.100 -0.163 0.000 0.952 109 R CB -0.075 29.965 30.300 -0.434 0.000 0.848 109 R HN 0.344 nan 8.270 nan 0.000 0.430 110 D N 0.404 120.727 120.400 -0.129 0.000 2.117 110 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 110 D C 1.617 177.881 176.300 -0.061 0.000 0.987 110 D CA 1.193 55.137 54.000 -0.092 0.000 0.829 110 D CB -0.326 40.426 40.800 -0.079 0.000 0.961 110 D HN 0.478 nan 8.370 nan 0.000 0.460 111 E N 0.373 120.542 120.200 -0.051 0.000 2.267 111 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 111 E C 1.232 177.814 176.600 -0.030 0.000 0.998 111 E CA 1.157 57.537 56.400 -0.034 0.000 0.830 111 E CB -0.038 29.646 29.700 -0.027 0.000 0.751 111 E HN 0.338 nan 8.360 nan 0.000 0.491 112 G N -0.700 108.079 108.800 -0.035 0.000 2.213 112 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.236 112 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.236 112 G C 1.055 175.946 174.900 -0.016 0.000 0.991 112 G CA 0.574 45.658 45.100 -0.026 0.000 0.629 112 G HN 0.344 nan 8.290 nan 0.000 0.517 113 T N 0.615 115.161 114.554 -0.012 0.000 2.881 113 T HA 0.228 4.578 4.350 -0.000 0.000 0.270 113 T C 0.969 175.675 174.700 0.010 0.000 1.068 113 T CA 1.208 63.306 62.100 -0.002 0.000 1.131 113 T CB 0.038 68.905 68.868 -0.001 0.000 0.871 113 T HN 0.404 nan 8.240 nan 0.000 0.479 114 L N 1.418 122.649 121.223 0.013 0.000 2.386 114 L HA 0.434 4.774 4.340 -0.000 0.000 0.271 114 L C 0.139 177.028 176.870 0.032 0.000 0.993 114 L CA -0.986 53.878 54.840 0.041 0.000 0.819 114 L CB 2.066 44.177 42.059 0.088 0.000 1.294 114 L HN 0.040 nan 8.230 nan 0.000 0.414 115 S N -0.253 115.475 115.700 0.047 0.000 2.580 115 S HA 0.088 4.558 4.470 -0.000 0.000 0.274 115 S C 1.138 175.783 174.600 0.076 0.000 1.329 115 S CA -0.201 58.023 58.200 0.040 0.000 1.036 115 S CB 1.462 64.685 63.200 0.037 0.000 0.919 115 S HN 0.735 nan 8.310 nan 0.000 0.515 116 S N 1.484 117.214 115.700 0.050 0.000 2.559 116 S HA -0.154 4.316 4.470 -0.000 0.000 0.250 116 S C 1.519 176.206 174.600 0.145 0.000 0.977 116 S CA 0.936 59.192 58.200 0.093 0.000 0.958 116 S CB -1.042 62.178 63.200 0.033 0.000 0.751 116 S HN 1.036 nan 8.310 nan 0.000 0.534 117 S N 0.869 116.634 115.700 0.108 0.000 2.499 117 S HA 0.085 4.555 4.470 -0.000 0.000 0.225 117 S C 1.852 176.515 174.600 0.105 0.000 1.050 117 S CA -0.122 58.132 58.200 0.091 0.000 0.928 117 S CB -0.406 62.831 63.200 0.061 0.000 0.803 117 S HN 0.584 nan 8.310 nan 0.000 0.506 118 Q N 0.132 120.003 119.800 0.120 0.000 2.083 118 Q HA -0.020 4.319 4.340 -0.000 0.000 0.198 118 Q C 1.959 178.057 176.000 0.164 0.000 0.969 118 Q CA 1.485 57.362 55.803 0.124 0.000 0.838 118 Q CB -0.528 28.274 28.738 0.107 0.000 0.900 118 Q HN 0.705 nan 8.270 nan 0.000 0.436 119 Y N 2.104 122.438 120.300 0.056 0.000 2.053 119 Y HA -0.335 4.215 4.550 -0.000 0.000 0.277 119 Y C 2.489 178.448 175.900 0.099 0.000 1.159 119 Y CA 2.067 60.207 58.100 0.067 0.000 1.125 119 Y CB -0.238 38.239 38.460 0.029 0.000 0.969 119 Y HN -0.096 nan 8.280 nan 0.000 0.492 120 R N 1.204 121.690 120.500 -0.022 0.000 2.112 120 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 120 R C 2.248 178.523 176.300 -0.042 0.000 1.137 120 R CA 2.291 58.311 56.100 -0.133 0.000 0.944 120 R CB -1.272 29.033 30.300 0.009 0.000 0.857 120 R HN 0.672 nan 8.270 nan 0.000 0.435 121 D N -0.454 119.969 120.400 0.039 0.000 2.104 121 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 121 D C 1.916 178.283 176.300 0.111 0.000 0.994 121 D CA 1.634 55.682 54.000 0.080 0.000 0.830 121 D CB 0.048 40.913 40.800 0.107 0.000 0.959 121 D HN 0.315 nan 8.370 nan 0.000 0.452 122 L N -0.265 121.030 121.223 0.120 0.000 1.994 122 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 122 L C 2.671 179.632 176.870 0.153 0.000 1.071 122 L CA 1.169 56.112 54.840 0.172 0.000 0.745 122 L CB -0.788 41.339 42.059 0.115 0.000 0.892 122 L HN 0.140 nan 8.230 nan 0.000 0.431 123 Y N 1.385 121.580 120.300 -0.175 0.000 2.069 123 Y HA -0.392 4.158 4.550 -0.000 0.000 0.278 123 Y C 2.310 178.167 175.900 -0.070 0.000 1.175 123 Y CA 2.183 60.152 58.100 -0.219 0.000 1.134 123 Y CB -0.234 37.904 38.460 -0.537 0.000 0.965 123 Y HN 0.240 nan 8.280 nan 0.000 0.498 124 D N -0.206 120.307 120.400 0.187 0.000 2.182 124 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 124 D C 1.955 178.273 176.300 0.030 0.000 0.986 124 D CA 1.502 55.572 54.000 0.116 0.000 0.847 124 D CB -0.164 40.694 40.800 0.097 0.000 0.942 124 D HN 0.439 nan 8.370 nan 0.000 0.467 125 K N 0.053 120.475 120.400 0.035 0.000 2.167 125 K HA 0.113 4.433 4.320 -0.000 0.000 0.203 125 K C 2.062 178.569 176.600 -0.154 0.000 1.052 125 K CA 0.746 56.982 56.287 -0.085 0.000 0.956 125 K CB 0.103 32.533 32.500 -0.117 0.000 0.735 125 K HN 0.018 nan 8.250 nan 0.000 0.451 126 A N 1.279 124.138 122.820 0.065 0.000 1.858 126 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 126 A C 2.399 179.994 177.584 0.019 0.000 1.190 126 A CA 1.872 53.972 52.037 0.105 0.000 0.617 126 A CB -1.294 17.779 19.000 0.122 0.000 0.827 126 A HN 0.396 nan 8.150 nan 0.000 0.443 127 G N -0.861 107.903 108.800 -0.059 0.000 2.479 127 G HA2 0.056 4.016 3.960 -0.000 0.000 0.220 127 G HA3 0.056 4.016 3.960 -0.000 0.000 0.220 127 G C 1.212 176.179 174.900 0.112 0.000 1.115 127 G CA 1.145 46.270 45.100 0.041 0.000 0.757 127 G HN 0.808 nan 8.290 nan 0.000 0.560 128 G N -0.578 108.230 108.800 0.013 0.000 3.042 128 G HA2 0.396 4.356 3.960 -0.000 0.000 0.212 128 G HA3 0.396 4.356 3.960 -0.000 0.000 0.212 128 G C 1.077 175.941 174.900 -0.060 0.000 1.166 128 G CA 0.403 45.478 45.100 -0.041 0.000 0.767 128 G HN 1.272 nan 8.290 nan 0.000 0.546 129 G N 0.527 109.348 108.800 0.035 0.000 2.298 129 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.287 129 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.287 129 G C 0.710 175.516 174.900 -0.156 0.000 1.075 129 G CA 0.338 45.475 45.100 0.061 0.000 0.960 129 G HN 0.378 nan 8.290 nan 0.000 0.502 130 E N -1.158 118.780 120.200 -0.436 0.000 2.400 130 E HA 0.165 4.515 4.350 -0.000 0.000 0.195 130 E C 0.498 176.559 176.600 -0.897 0.000 1.012 130 E CA 0.528 56.469 56.400 -0.765 0.000 0.875 130 E CB 0.206 29.223 29.700 -1.139 0.000 0.859 130 E HN 0.644 nan 8.360 nan 0.000 0.498 131 F N 0.637 120.541 119.950 -0.077 0.000 2.493 131 F HA 0.274 4.801 4.527 -0.000 0.000 0.329 131 F C 1.131 176.918 175.800 -0.022 0.000 1.126 131 F CA -1.014 56.944 58.000 -0.069 0.000 0.937 131 F CB 1.489 40.434 39.000 -0.091 0.000 1.146 131 F HN -0.309 nan 8.300 nan 0.000 0.442 132 D N 0.732 121.218 120.400 0.142 0.000 2.219 132 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 132 D C 0.759 177.109 176.300 0.082 0.000 0.970 132 D CA 1.164 55.221 54.000 0.094 0.000 0.851 132 D CB 0.240 41.081 40.800 0.069 0.000 0.943 132 D HN 0.503 nan 8.370 nan 0.000 0.488 133 S N -2.257 113.498 115.700 0.091 0.000 2.661 133 S HA 0.252 4.722 4.470 -0.000 0.000 0.268 133 S C 0.746 175.358 174.600 0.021 0.000 1.162 133 S CA -0.670 57.554 58.200 0.040 0.000 0.817 133 S CB 1.178 64.394 63.200 0.027 0.000 1.141 133 S HN -0.205 nan 8.310 nan 0.000 0.477 134 V N 1.620 121.524 119.914 -0.016 0.000 2.261 134 V HA -0.111 4.009 4.120 -0.000 0.000 0.246 134 V C 3.164 179.236 176.094 -0.038 0.000 1.047 134 V CA 2.754 65.028 62.300 -0.044 0.000 1.015 134 V CB -1.757 30.041 31.823 -0.041 0.000 0.642 134 V HN 1.058 nan 8.190 nan 0.000 0.446 135 A N -0.010 122.803 122.820 -0.012 0.000 1.903 135 A HA -0.386 3.934 4.320 -0.000 0.000 0.219 135 A C 2.038 179.630 177.584 0.014 0.000 1.191 135 A CA 2.651 54.688 52.037 0.000 0.000 0.638 135 A CB -0.938 18.068 19.000 0.010 0.000 0.823 135 A HN 0.599 nan 8.150 nan 0.000 0.451 136 D N -1.128 119.295 120.400 0.039 0.000 2.144 136 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 136 D C 1.753 178.099 176.300 0.077 0.000 0.984 136 D CA 1.193 55.248 54.000 0.090 0.000 0.834 136 D CB -0.144 40.737 40.800 0.134 0.000 0.955 136 D HN 0.316 nan 8.370 nan 0.000 0.465 137 L N 0.933 122.114 121.223 -0.071 0.000 1.988 137 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 137 L C 1.922 178.682 176.870 -0.184 0.000 1.071 137 L CA 1.806 56.402 54.840 -0.407 0.000 0.744 137 L CB -0.747 40.995 42.059 -0.528 0.000 0.893 137 L HN 0.016 nan 8.230 nan 0.000 0.433 138 E N -0.502 119.638 120.200 -0.101 0.000 2.086 138 E HA -0.298 4.052 4.350 -0.000 0.000 0.200 138 E C 2.291 178.893 176.600 0.002 0.000 1.012 138 E CA 1.710 58.084 56.400 -0.044 0.000 0.812 138 E CB -0.227 29.455 29.700 -0.029 0.000 0.743 138 E HN 0.470 nan 8.360 nan 0.000 0.453 139 R N -0.193 120.326 120.500 0.032 0.000 2.083 139 R HA -0.204 4.136 4.340 -0.000 0.000 0.237 139 R C 2.394 178.752 176.300 0.097 0.000 1.137 139 R CA 1.733 57.869 56.100 0.060 0.000 0.951 139 R CB -0.514 29.833 30.300 0.078 0.000 0.851 139 R HN 0.318 nan 8.270 nan 0.000 0.434 140 Y N 1.337 121.644 120.300 0.011 0.000 2.224 140 Y HA -0.155 4.395 4.550 -0.000 0.000 0.289 140 Y C 2.027 177.936 175.900 0.016 0.000 1.146 140 Y CA 1.276 59.409 58.100 0.055 0.000 1.182 140 Y CB -0.163 38.398 38.460 0.168 0.000 0.983 140 Y HN -0.030 nan 8.280 nan 0.000 0.524 141 I N 0.316 120.940 120.570 0.089 0.000 2.151 141 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 141 I C 0.677 176.750 176.117 -0.073 0.000 1.080 141 I CA 1.625 62.925 61.300 0.000 0.000 1.339 141 I CB -0.456 37.547 38.000 0.004 0.000 1.039 141 I HN 0.186 nan 8.210 nan 0.000 0.409 142 D N 2.379 122.749 120.400 -0.050 0.000 2.948 142 D HA 0.326 4.966 4.640 -0.000 0.000 0.241 142 D C 0.681 176.932 176.300 -0.083 0.000 1.198 142 D CA 0.695 54.664 54.000 -0.052 0.000 0.926 142 D CB -0.583 40.202 40.800 -0.025 0.000 1.151 142 D HN 0.369 nan 8.370 nan 0.000 0.441 143 A N 0.000 122.729 122.820 -0.151 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.929 52.037 -0.181 0.000 0.836 143 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486