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 1vq4_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR 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 0.000 174.703 174.700 0.005 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 D N 1.688 122.094 120.400 0.010 0.000 2.473 2 D HA 0.411 5.051 4.640 -0.000 0.000 0.253 2 D C 0.264 176.585 176.300 0.035 0.000 1.233 2 D CA -0.843 53.168 54.000 0.018 0.000 0.908 2 D CB 0.737 41.544 40.800 0.012 0.000 1.170 2 D HN 0.607 nan 8.370 nan 0.000 0.558 3 L N 2.630 123.892 121.223 0.064 0.000 2.728 3 L HA 0.181 4.521 4.340 -0.000 0.000 0.235 3 L C 1.656 178.609 176.870 0.138 0.000 1.197 3 L CA -0.227 54.690 54.840 0.129 0.000 0.992 3 L CB -0.098 42.108 42.059 0.246 0.000 1.263 3 L HN 0.236 nan 8.230 nan 0.000 0.484 4 S N 1.315 117.053 115.700 0.064 0.000 2.359 4 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 4 S C 2.353 176.985 174.600 0.053 0.000 1.035 4 S CA 1.608 59.829 58.200 0.036 0.000 1.018 4 S CB -0.148 63.062 63.200 0.016 0.000 0.876 4 S HN 0.586 nan 8.310 nan 0.000 0.448 5 A N 1.400 124.253 122.820 0.055 0.000 1.883 5 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 5 A C 2.197 179.832 177.584 0.085 0.000 1.186 5 A CA 1.837 53.905 52.037 0.052 0.000 0.624 5 A CB -0.848 18.173 19.000 0.036 0.000 0.822 5 A HN 0.440 nan 8.150 nan 0.000 0.444 6 Q N -0.025 119.850 119.800 0.125 0.000 2.096 6 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 6 Q C 2.117 178.314 176.000 0.327 0.000 0.982 6 Q CA 1.737 57.650 55.803 0.183 0.000 0.850 6 Q CB -0.199 28.625 28.738 0.143 0.000 0.901 6 Q HN 0.451 nan 8.270 nan 0.000 0.422 7 K N 0.295 120.879 120.400 0.306 0.000 2.074 7 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 7 K C 2.033 178.669 176.600 0.060 0.000 1.048 7 K CA 1.463 57.794 56.287 0.073 0.000 0.926 7 K CB -0.280 32.139 32.500 -0.134 0.000 0.713 7 K HN 0.214 nan 8.250 nan 0.000 0.444 8 R N 0.784 121.318 120.500 0.057 0.000 2.092 8 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 8 R C 2.427 178.761 176.300 0.056 0.000 1.119 8 R CA 0.750 56.874 56.100 0.039 0.000 0.970 8 R CB -0.112 30.205 30.300 0.028 0.000 0.864 8 R HN 0.091 nan 8.270 nan 0.000 0.440 9 L N 0.284 121.554 121.223 0.077 0.000 2.027 9 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 9 L C 2.749 179.670 176.870 0.085 0.000 1.074 9 L CA 1.254 56.135 54.840 0.069 0.000 0.745 9 L CB -0.598 41.498 42.059 0.061 0.000 0.898 9 L HN 0.302 nan 8.230 nan 0.000 0.433 10 A N 0.252 123.156 122.820 0.141 0.000 1.883 10 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 10 A C 2.534 180.185 177.584 0.110 0.000 1.186 10 A CA 1.989 54.125 52.037 0.164 0.000 0.624 10 A CB -0.891 18.311 19.000 0.337 0.000 0.822 10 A HN 0.418 nan 8.150 nan 0.000 0.444 11 A N -0.488 122.382 122.820 0.083 0.000 1.948 11 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 11 A C 1.865 179.474 177.584 0.043 0.000 1.177 11 A CA 2.440 54.507 52.037 0.049 0.000 0.636 11 A CB -0.658 18.357 19.000 0.024 0.000 0.815 11 A HN 0.569 nan 8.150 nan 0.000 0.449 12 D N -1.195 119.231 120.400 0.043 0.000 2.120 12 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 12 D C 1.946 178.267 176.300 0.035 0.000 0.972 12 D CA 1.335 55.355 54.000 0.034 0.000 0.837 12 D CB -0.186 40.631 40.800 0.030 0.000 0.989 12 D HN 0.140 nan 8.370 nan 0.000 0.469 13 V N 0.298 120.237 119.914 0.042 0.000 2.295 13 V HA -0.140 3.981 4.120 -0.000 0.000 0.246 13 V C 2.181 178.301 176.094 0.042 0.000 1.049 13 V CA 1.450 63.773 62.300 0.039 0.000 1.024 13 V CB -0.396 31.451 31.823 0.041 0.000 0.648 13 V HN 0.280 nan 8.190 nan 0.000 0.447 14 L N 0.146 121.401 121.223 0.054 0.000 2.478 14 L HA 0.068 4.408 4.340 -0.000 0.000 0.223 14 L C 1.036 177.931 176.870 0.042 0.000 1.140 14 L CA 1.151 56.023 54.840 0.055 0.000 0.842 14 L CB -0.427 41.678 42.059 0.075 0.000 0.953 14 L HN 0.526 nan 8.230 nan 0.000 0.452 15 D N 1.082 121.504 120.400 0.036 0.000 3.038 15 D HA -0.176 4.464 4.640 -0.000 0.000 0.229 15 D C -1.043 175.273 176.300 0.026 0.000 1.182 15 D CA 0.300 54.316 54.000 0.028 0.000 0.852 15 D CB -0.482 40.332 40.800 0.023 0.000 0.932 15 D HN -0.012 nan 8.370 nan 0.000 0.406 16 V N 0.401 120.332 119.914 0.028 0.000 3.147 16 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 16 V C 1.068 177.173 176.094 0.018 0.000 1.302 16 V CA -0.593 61.722 62.300 0.024 0.000 1.015 16 V CB 2.040 33.882 31.823 0.033 0.000 1.086 16 V HN 0.426 nan 8.190 nan 0.000 0.437 17 G N 1.290 110.097 108.800 0.012 0.000 2.321 17 G HA2 0.143 4.103 3.960 -0.000 0.000 0.237 17 G HA3 0.143 4.103 3.960 -0.000 0.000 0.237 17 G C 0.663 175.561 174.900 -0.003 0.000 1.282 17 G CA 0.041 45.143 45.100 0.004 0.000 0.886 17 G HN 0.890 nan 8.290 nan 0.000 0.528 18 K N 1.692 122.084 120.400 -0.012 0.000 2.074 18 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 18 K C 1.990 178.558 176.600 -0.053 0.000 1.048 18 K CA 1.444 57.710 56.287 -0.035 0.000 0.926 18 K CB -0.026 32.450 32.500 -0.040 0.000 0.713 18 K HN 0.472 nan 8.250 nan 0.000 0.444 19 N N 0.811 119.489 118.700 -0.035 0.000 2.585 19 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 19 N C 1.214 176.713 175.510 -0.017 0.000 1.102 19 N CA 0.790 53.820 53.050 -0.033 0.000 0.920 19 N CB 0.100 38.575 38.487 -0.020 0.000 0.963 19 N HN 0.248 nan 8.380 nan 0.000 0.447 20 R N 0.485 120.981 120.500 -0.006 0.000 2.334 20 R HA 0.087 4.427 4.340 -0.000 0.000 0.212 20 R C 0.532 176.859 176.300 0.045 0.000 0.897 20 R CA -0.095 56.017 56.100 0.019 0.000 1.056 20 R CB 0.584 30.896 30.300 0.020 0.000 1.046 20 R HN 0.011 nan 8.270 nan 0.000 0.513 21 V N -1.123 118.798 119.914 0.011 0.000 2.649 21 V HA 0.291 4.411 4.120 -0.000 0.000 0.292 21 V C -0.827 175.298 176.094 0.051 0.000 1.055 21 V CA -0.791 61.535 62.300 0.044 0.000 1.023 21 V CB 1.011 32.823 31.823 -0.018 0.000 0.992 21 V HN 0.252 nan 8.190 nan 0.000 0.480 22 W N 6.143 127.443 121.300 -0.000 0.000 2.632 22 W HA 0.764 5.424 4.660 0.000 0.000 0.328 22 W C -1.739 174.975 176.519 0.324 0.000 1.044 22 W CA -1.239 56.133 57.345 0.045 0.000 1.225 22 W CB 1.923 31.417 29.460 0.056 0.000 1.396 22 W HN 0.528 nan 8.180 nan 0.000 0.499 23 F N 5.677 125.190 119.950 -0.730 0.000 2.449 23 F HA 0.207 4.734 4.527 -0.000 0.000 0.342 23 F C 0.511 175.471 175.800 -1.400 0.000 1.127 23 F CA -1.889 55.649 58.000 -0.769 0.000 0.975 23 F CB 1.031 39.793 39.000 -0.398 0.000 1.146 23 F HN 0.335 nan 8.300 nan 0.000 0.444 24 N N 5.575 123.553 118.700 -1.203 0.000 2.434 24 N HA 0.018 4.758 4.740 -0.000 0.000 0.268 24 N C -1.842 173.426 175.510 -0.404 0.000 1.256 24 N CA -0.885 51.590 53.050 -0.958 0.000 0.914 24 N CB 1.317 39.606 38.487 -0.330 0.000 1.088 24 N HN 0.203 nan 8.380 nan 0.000 0.478 25 P HA -0.116 nan 4.420 nan 0.000 0.218 25 P C 0.304 177.565 177.300 -0.066 0.000 1.146 25 P CA 1.339 64.372 63.100 -0.111 0.000 0.813 25 P CB 0.284 31.968 31.700 -0.027 0.000 0.778 26 E N -0.882 119.289 120.200 -0.049 0.000 2.371 26 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 26 E C 1.015 177.587 176.600 -0.046 0.000 1.012 26 E CA 0.403 56.788 56.400 -0.025 0.000 0.860 26 E CB -0.039 29.666 29.700 0.009 0.000 0.811 26 E HN 0.297 nan 8.360 nan 0.000 0.502 27 R N 0.751 121.200 120.500 -0.085 0.000 2.767 27 R HA 0.179 4.519 4.340 -0.000 0.000 0.377 27 R C 1.018 177.242 176.300 -0.127 0.000 1.151 27 R CA -0.076 55.966 56.100 -0.097 0.000 1.046 27 R CB 0.366 30.605 30.300 -0.102 0.000 1.404 27 R HN 0.146 nan 8.270 nan 0.000 0.580 28 Q N 0.219 119.959 119.800 -0.101 0.000 2.050 28 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 28 Q C 2.141 178.090 176.000 -0.085 0.000 0.980 28 Q CA 1.778 57.526 55.803 -0.091 0.000 0.840 28 Q CB -0.104 28.604 28.738 -0.049 0.000 0.898 28 Q HN 0.509 nan 8.270 nan 0.000 0.424 29 G N 1.615 110.376 108.800 -0.064 0.000 2.476 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 1.014 175.874 174.900 -0.068 0.000 1.164 29 G CA 1.310 46.378 45.100 -0.054 0.000 0.768 29 G HN 0.270 nan 8.290 nan 0.000 0.560 30 D N 0.574 120.927 120.400 -0.080 0.000 2.117 30 D HA -0.070 4.569 4.640 -0.000 0.000 0.197 30 D C 2.604 178.832 176.300 -0.121 0.000 0.987 30 D CA 0.669 54.617 54.000 -0.087 0.000 0.829 30 D CB -0.117 40.633 40.800 -0.084 0.000 0.961 30 D HN 0.382 nan 8.370 nan 0.000 0.460 31 I N 1.498 121.962 120.570 -0.176 0.000 2.286 31 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 31 I C 2.601 178.614 176.117 -0.173 0.000 1.115 31 I CA 0.760 61.904 61.300 -0.260 0.000 1.392 31 I CB -0.248 37.481 38.000 -0.453 0.000 1.065 31 I HN -0.097 nan 8.210 nan 0.000 0.418 32 A N 0.526 123.278 122.820 -0.114 0.000 1.940 32 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 32 A C 1.861 179.413 177.584 -0.054 0.000 1.176 32 A CA 2.026 54.025 52.037 -0.063 0.000 0.631 32 A CB -0.505 18.469 19.000 -0.044 0.000 0.814 32 A HN 0.375 nan 8.150 nan 0.000 0.446 33 D N 0.071 120.435 120.400 -0.060 0.000 2.347 33 D HA 0.185 4.825 4.640 -0.000 0.000 0.215 33 D C 0.903 177.174 176.300 -0.049 0.000 0.976 33 D CA 0.852 54.824 54.000 -0.046 0.000 0.884 33 D CB -0.306 40.468 40.800 -0.043 0.000 0.915 33 D HN 0.422 nan 8.370 nan 0.000 0.526 34 A N 1.024 123.803 122.820 -0.068 0.000 2.491 34 A HA 0.159 4.479 4.320 -0.000 0.000 0.261 34 A C 0.992 178.551 177.584 -0.041 0.000 1.101 34 A CA 0.059 52.057 52.037 -0.065 0.000 0.772 34 A CB 0.216 19.155 19.000 -0.103 0.000 1.043 34 A HN 0.008 nan 8.150 nan 0.000 0.501 35 I N 1.432 121.985 120.570 -0.028 0.000 4.033 35 I HA 0.032 4.202 4.170 -0.000 0.000 0.296 35 I C 1.491 177.603 176.117 -0.009 0.000 1.210 35 I CA 1.475 62.766 61.300 -0.015 0.000 1.341 35 I CB -0.561 37.431 38.000 -0.013 0.000 1.369 35 I HN 0.726 nan 8.210 nan 0.000 0.453 36 T N -1.433 113.115 114.554 -0.011 0.000 2.934 36 T HA 0.360 4.710 4.350 -0.000 0.000 0.283 36 T C 1.140 175.837 174.700 -0.004 0.000 1.005 36 T CA -0.453 61.644 62.100 -0.005 0.000 1.041 36 T CB 1.962 70.827 68.868 -0.006 0.000 1.042 36 T HN 0.025 nan 8.240 nan 0.000 0.505 37 R N 0.218 120.720 120.500 0.003 0.000 2.127 37 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 37 R C 2.307 178.608 176.300 0.002 0.000 1.134 37 R CA 1.639 57.743 56.100 0.007 0.000 0.975 37 R CB -0.320 29.986 30.300 0.011 0.000 0.865 37 R HN 0.800 nan 8.270 nan 0.000 0.447 38 E N 0.855 121.055 120.200 -0.001 0.000 2.077 38 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 38 E C 1.251 177.845 176.600 -0.010 0.000 0.989 38 E CA 1.605 58.003 56.400 -0.003 0.000 0.800 38 E CB -0.070 29.628 29.700 -0.003 0.000 0.746 38 E HN 0.211 nan 8.360 nan 0.000 0.452 39 D N -0.464 119.927 120.400 -0.016 0.000 2.123 39 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 39 D C 2.015 178.293 176.300 -0.037 0.000 0.992 39 D CA 1.193 55.177 54.000 -0.028 0.000 0.833 39 D CB -0.264 40.516 40.800 -0.035 0.000 0.954 39 D HN 0.131 nan 8.370 nan 0.000 0.455 40 V N 1.614 121.510 119.914 -0.031 0.000 2.261 40 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 40 V C 2.513 178.598 176.094 -0.016 0.000 1.047 40 V CA 1.644 63.924 62.300 -0.034 0.000 1.015 40 V CB -0.429 31.393 31.823 -0.003 0.000 0.642 40 V HN 0.159 nan 8.190 nan 0.000 0.446 41 R N -0.129 120.370 120.500 -0.001 0.000 2.103 41 R HA -0.274 4.066 4.340 -0.000 0.000 0.242 41 R C 2.314 178.615 176.300 0.002 0.000 1.142 41 R CA 2.038 58.142 56.100 0.008 0.000 0.960 41 R CB -0.458 29.847 30.300 0.008 0.000 0.858 41 R HN 0.651 nan 8.270 nan 0.000 0.439 42 E N 1.058 121.253 120.200 -0.009 0.000 2.051 42 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 42 E C 1.989 178.580 176.600 -0.016 0.000 0.991 42 E CA 0.974 57.367 56.400 -0.012 0.000 0.799 42 E CB -0.009 29.680 29.700 -0.018 0.000 0.748 42 E HN 0.268 nan 8.360 nan 0.000 0.449 43 L N 0.114 121.316 121.223 -0.034 0.000 2.275 43 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 43 L C 2.279 179.140 176.870 -0.014 0.000 1.119 43 L CA 0.200 55.011 54.840 -0.049 0.000 0.790 43 L CB -0.002 41.989 42.059 -0.113 0.000 0.919 43 L HN 0.113 nan 8.230 nan 0.000 0.443 44 V N -0.368 119.549 119.914 0.006 0.000 2.323 44 V HA -0.253 3.867 4.120 -0.000 0.000 0.244 44 V C 2.039 178.159 176.094 0.044 0.000 1.041 44 V CA 1.801 64.126 62.300 0.042 0.000 1.025 44 V CB -0.417 31.435 31.823 0.047 0.000 0.656 44 V HN 0.432 nan 8.190 nan 0.000 0.451 45 D N 0.141 120.557 120.400 0.027 0.000 2.117 45 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 45 D C 2.025 178.341 176.300 0.027 0.000 0.987 45 D CA 1.128 55.143 54.000 0.025 0.000 0.829 45 D CB -0.283 40.526 40.800 0.015 0.000 0.961 45 D HN 0.533 nan 8.370 nan 0.000 0.460 46 E N -0.051 120.162 120.200 0.021 0.000 2.515 46 E HA 0.057 4.407 4.350 -0.000 0.000 0.201 46 E C 1.201 177.829 176.600 0.047 0.000 1.071 46 E CA 0.394 56.808 56.400 0.023 0.000 0.880 46 E CB -0.096 29.609 29.700 0.007 0.000 0.828 46 E HN 0.337 nan 8.360 nan 0.000 0.540 47 G N 0.621 109.460 108.800 0.066 0.000 2.155 47 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.257 47 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.257 47 G C 0.991 176.005 174.900 0.189 0.000 0.983 47 G CA 0.476 45.644 45.100 0.114 0.000 0.676 47 G HN 0.453 nan 8.290 nan 0.000 0.528 48 A N -0.871 122.018 122.820 0.114 0.000 2.014 48 A HA 0.539 4.859 4.320 -0.000 0.000 0.218 48 A C 1.155 178.786 177.584 0.079 0.000 1.163 48 A CA 1.258 53.337 52.037 0.069 0.000 0.652 48 A CB 0.091 19.058 19.000 -0.055 0.000 0.808 48 A HN 0.785 nan 8.150 nan 0.000 0.449 49 I N -0.125 120.522 120.570 0.129 0.000 2.433 49 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 49 I C -0.663 175.650 176.117 0.327 0.000 1.001 49 I CA -0.390 61.047 61.300 0.228 0.000 1.119 49 I CB 1.817 39.875 38.000 0.097 0.000 1.289 49 I HN 0.310 nan 8.210 nan 0.000 0.438 50 Q N 3.824 123.903 119.800 0.465 0.000 2.553 50 Q HA 0.782 5.122 4.340 -0.000 0.000 0.293 50 Q C -1.253 174.901 176.000 0.257 0.000 1.038 50 Q CA -1.054 54.934 55.803 0.308 0.000 0.777 50 Q CB 2.751 31.634 28.738 0.242 0.000 1.487 50 Q HN 0.725 nan 8.270 nan 0.000 0.426 51 A N 1.229 124.132 122.820 0.138 0.000 2.304 51 A HA 0.584 4.904 4.320 -0.000 0.000 0.323 51 A C -0.841 176.771 177.584 0.046 0.000 1.195 51 A CA -0.500 51.594 52.037 0.096 0.000 0.826 51 A CB 0.794 19.834 19.000 0.067 0.000 1.184 51 A HN 0.522 nan 8.150 nan 0.000 0.496 52 K N 1.342 121.766 120.400 0.041 0.000 2.202 52 K HA 0.265 4.585 4.320 -0.000 0.000 0.264 52 K C -0.469 176.127 176.600 -0.007 0.000 1.010 52 K CA -0.086 56.199 56.287 -0.003 0.000 0.940 52 K CB 0.431 32.935 32.500 0.007 0.000 0.983 52 K HN 0.702 nan 8.250 nan 0.000 0.475 53 D N 2.098 122.484 120.400 -0.023 0.000 2.341 53 D HA 0.049 4.689 4.640 -0.000 0.000 0.245 53 D C -0.279 176.015 176.300 -0.010 0.000 1.106 53 D CA 0.006 53.996 54.000 -0.017 0.000 0.905 53 D CB 0.805 41.590 40.800 -0.025 0.000 1.202 53 D HN 0.371 nan 8.370 nan 0.000 0.426 54 K N 0.303 120.699 120.400 -0.006 0.000 2.110 54 K HA 0.382 4.702 4.320 -0.000 0.000 0.263 54 K C 0.047 176.644 176.600 -0.005 0.000 0.975 54 K CA -0.929 55.356 56.287 -0.004 0.000 0.895 54 K CB 2.093 34.593 32.500 -0.000 0.000 1.060 54 K HN 0.164 nan 8.250 nan 0.000 0.448 55 K N 0.783 121.180 120.400 -0.005 0.000 2.138 55 K HA 0.339 4.659 4.320 -0.000 0.000 0.251 55 K C -0.554 176.044 176.600 -0.003 0.000 1.015 55 K CA -0.507 55.777 56.287 -0.005 0.000 0.917 55 K CB 0.946 33.443 32.500 -0.005 0.000 1.021 55 K HN 0.876 nan 8.250 nan 0.000 0.485 56 G N 1.846 110.644 108.800 -0.004 0.000 2.731 56 G HA2 0.215 4.175 3.960 -0.000 0.000 0.298 56 G HA3 0.215 4.175 3.960 -0.000 0.000 0.298 56 G C -1.487 173.411 174.900 -0.002 0.000 1.424 56 G CA -0.831 44.268 45.100 -0.002 0.000 1.029 56 G HN 0.617 nan 8.290 nan 0.000 0.518 57 N N 0.862 119.561 118.700 -0.001 0.000 2.483 57 N HA 0.220 4.960 4.740 -0.000 0.000 0.264 57 N C 0.543 176.053 175.510 -0.001 0.000 1.197 57 N CA 0.085 53.134 53.050 -0.001 0.000 0.927 57 N CB 1.233 39.720 38.487 0.000 0.000 1.065 57 N HN 0.357 nan 8.380 nan 0.000 0.461 58 S N 1.697 117.395 115.700 -0.002 0.000 2.549 58 S HA 0.126 4.596 4.470 -0.000 0.000 0.283 58 S C 1.254 175.853 174.600 -0.001 0.000 1.320 58 S CA -0.216 57.982 58.200 -0.002 0.000 1.058 58 S CB 0.977 64.175 63.200 -0.003 0.000 0.882 58 S HN 0.410 nan 8.310 nan 0.000 0.498 59 R N 1.592 122.092 120.500 -0.001 0.000 2.546 59 R HA 0.151 4.491 4.340 -0.000 0.000 0.320 59 R C 1.945 178.244 176.300 -0.001 0.000 1.021 59 R CA -0.046 56.053 56.100 -0.000 0.000 1.088 59 R CB 0.105 30.405 30.300 0.000 0.000 1.278 59 R HN 0.794 nan 8.270 nan 0.000 0.557 60 G N 1.453 110.251 108.800 -0.002 0.000 2.453 60 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.215 60 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.215 60 G C 1.367 176.266 174.900 -0.003 0.000 1.201 60 G CA 0.340 45.438 45.100 -0.004 0.000 0.784 60 G HN 0.224 nan 8.290 nan 0.000 0.545 61 R N 0.687 121.186 120.500 -0.001 0.000 2.103 61 R HA -0.058 4.282 4.340 -0.000 0.000 0.242 61 R C 2.991 179.292 176.300 0.003 0.000 1.142 61 R CA 1.251 57.351 56.100 0.000 0.000 0.960 61 R CB -0.489 29.812 30.300 0.002 0.000 0.858 61 R HN 0.359 nan 8.270 nan 0.000 0.439 62 A N 1.412 124.234 122.820 0.003 0.000 1.877 62 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 62 A C 2.145 179.732 177.584 0.006 0.000 1.186 62 A CA 1.392 53.433 52.037 0.006 0.000 0.620 62 A CB -0.404 18.599 19.000 0.005 0.000 0.822 62 A HN 0.232 nan 8.150 nan 0.000 0.443 63 R N -0.317 120.185 120.500 0.002 0.000 2.091 63 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 63 R C 2.187 178.486 176.300 -0.002 0.000 1.136 63 R CA 1.669 57.769 56.100 0.000 0.000 0.959 63 R CB -0.370 29.928 30.300 -0.003 0.000 0.856 63 R HN 0.689 nan 8.270 nan 0.000 0.437 64 E N 0.086 120.284 120.200 -0.004 0.000 2.058 64 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 64 E C 2.128 178.728 176.600 -0.000 0.000 0.997 64 E CA 1.066 57.462 56.400 -0.008 0.000 0.801 64 E CB -0.120 29.575 29.700 -0.008 0.000 0.746 64 E HN 0.248 nan 8.360 nan 0.000 0.450 65 R N 0.985 121.490 120.500 0.009 0.000 2.073 65 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 65 R C 2.291 178.607 176.300 0.026 0.000 1.134 65 R CA 1.599 57.711 56.100 0.020 0.000 0.952 65 R CB -0.027 30.285 30.300 0.020 0.000 0.850 65 R HN 0.202 nan 8.270 nan 0.000 0.433 66 Q N 0.078 119.890 119.800 0.020 0.000 2.152 66 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 66 Q C 2.023 178.040 176.000 0.030 0.000 0.985 66 Q CA 1.917 57.734 55.803 0.024 0.000 0.863 66 Q CB 0.040 28.788 28.738 0.016 0.000 0.904 66 Q HN 0.346 nan 8.270 nan 0.000 0.422 67 K N 0.330 120.740 120.400 0.017 0.000 1.984 67 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 67 K C 2.063 178.685 176.600 0.036 0.000 1.046 67 K CA 0.878 57.171 56.287 0.011 0.000 0.934 67 K CB 0.009 32.494 32.500 -0.026 0.000 0.717 67 K HN 0.000 nan 8.250 nan 0.000 0.438 68 K N 1.017 121.432 120.400 0.025 0.000 2.074 68 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 68 K C 2.133 178.815 176.600 0.136 0.000 1.048 68 K CA 1.481 57.801 56.287 0.054 0.000 0.926 68 K CB -0.268 32.267 32.500 0.059 0.000 0.713 68 K HN 0.205 nan 8.250 nan 0.000 0.444 69 R N 0.203 120.765 120.500 0.104 0.000 2.090 69 R HA -0.001 4.339 4.340 -0.000 0.000 0.228 69 R C 2.367 178.726 176.300 0.098 0.000 1.110 69 R CA 1.000 57.161 56.100 0.101 0.000 0.973 69 R CB -0.295 30.044 30.300 0.065 0.000 0.869 69 R HN 0.180 nan 8.270 nan 0.000 0.440 70 A N 0.241 123.117 122.820 0.094 0.000 1.969 70 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 70 A C 1.691 179.351 177.584 0.126 0.000 1.169 70 A CA 0.857 52.946 52.037 0.087 0.000 0.635 70 A CB -0.446 18.598 19.000 0.074 0.000 0.810 70 A HN 0.410 nan 8.150 nan 0.000 0.445 71 Y N 0.155 120.463 120.300 0.014 0.000 2.529 71 Y HA 0.300 4.850 4.550 -0.000 0.000 0.290 71 Y C 1.542 177.521 175.900 0.132 0.000 1.177 71 Y CA 0.303 58.411 58.100 0.012 0.000 1.305 71 Y CB -0.259 38.139 38.460 -0.102 0.000 1.047 71 Y HN 0.454 nan 8.280 nan 0.000 0.522 72 G N -0.381 108.485 108.800 0.109 0.000 2.175 72 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 72 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 72 G C -0.111 174.909 174.900 0.201 0.000 0.982 72 G CA 0.262 45.416 45.100 0.091 0.000 0.641 72 G HN 0.483 nan 8.290 nan 0.000 0.527 73 H N -0.495 118.597 119.070 0.036 0.000 2.517 73 H HA 0.669 5.225 4.556 -0.000 0.000 0.346 73 H C 1.182 176.533 175.328 0.039 0.000 1.222 73 H CA 0.275 56.353 56.048 0.050 0.000 1.314 73 H CB 0.543 30.369 29.762 0.105 0.000 1.609 73 H HN 0.321 nan 8.280 nan 0.000 0.571 74 Q N -0.248 119.634 119.800 0.137 0.000 2.487 74 Q HA -0.219 4.121 4.340 -0.000 0.000 0.279 74 Q C -0.457 175.571 176.000 0.046 0.000 1.228 74 Q CA 0.755 56.605 55.803 0.078 0.000 0.873 74 Q CB -1.041 27.749 28.738 0.086 0.000 1.260 74 Q HN 0.587 nan 8.270 nan 0.000 0.471 75 K N -0.462 119.953 120.400 0.025 0.000 2.860 75 K HA 0.242 4.562 4.320 -0.000 0.000 0.204 75 K C 0.492 177.089 176.600 -0.006 0.000 1.127 75 K CA 0.228 56.523 56.287 0.012 0.000 1.050 75 K CB 1.191 33.701 32.500 0.016 0.000 0.745 75 K HN 0.261 nan 8.250 nan 0.000 0.459 76 G N 0.065 108.859 108.800 -0.011 0.000 2.616 76 G HA2 0.297 4.257 3.960 -0.000 0.000 0.268 76 G HA3 0.297 4.257 3.960 -0.000 0.000 0.268 76 G C 1.091 175.985 174.900 -0.011 0.000 1.213 76 G CA -0.016 45.072 45.100 -0.019 0.000 0.926 76 G HN 0.159 nan 8.290 nan 0.000 0.523 77 A N -0.459 122.353 122.820 -0.012 0.000 1.986 77 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 77 A C 2.398 179.980 177.584 -0.005 0.000 1.171 77 A CA 2.298 54.330 52.037 -0.008 0.000 0.640 77 A CB -0.738 18.256 19.000 -0.009 0.000 0.811 77 A HN 1.151 nan 8.150 nan 0.000 0.451 78 G N -1.911 106.886 108.800 -0.004 0.000 2.920 78 G HA2 0.196 4.156 3.960 -0.000 0.000 0.208 78 G HA3 0.196 4.156 3.960 -0.000 0.000 0.208 78 G C 1.163 176.065 174.900 0.002 0.000 1.159 78 G CA 0.943 46.042 45.100 -0.001 0.000 0.784 78 G HN 0.483 nan 8.290 nan 0.000 0.535 79 S N -0.560 115.141 115.700 0.003 0.000 2.526 79 S HA 0.225 4.695 4.470 -0.000 0.000 0.220 79 S C 0.976 175.580 174.600 0.006 0.000 1.017 79 S CA -0.508 57.696 58.200 0.006 0.000 0.930 79 S CB 0.648 63.855 63.200 0.010 0.000 0.856 79 S HN 0.316 nan 8.310 nan 0.000 0.497 80 R N 1.191 121.693 120.500 0.003 0.000 2.441 80 R HA 0.405 4.745 4.340 -0.000 0.000 0.284 80 R C 0.528 176.830 176.300 0.003 0.000 1.070 80 R CA -0.121 55.981 56.100 0.003 0.000 1.047 80 R CB 0.557 30.858 30.300 0.001 0.000 1.016 80 R HN -0.101 nan 8.270 nan 0.000 0.477 81 K N 0.473 120.875 120.400 0.004 0.000 2.443 81 K HA 0.204 4.524 4.320 -0.000 0.000 0.200 81 K C 0.485 177.086 176.600 0.003 0.000 1.278 81 K CA 0.413 56.702 56.287 0.003 0.000 0.925 81 K CB 0.897 33.399 32.500 0.004 0.000 1.225 81 K HN 0.701 nan 8.250 nan 0.000 0.514 82 G N 0.631 109.433 108.800 0.003 0.000 2.477 82 G HA2 0.320 4.280 3.960 -0.000 0.000 0.304 82 G HA3 0.320 4.280 3.960 -0.000 0.000 0.304 82 G C -0.880 174.021 174.900 0.002 0.000 1.175 82 G CA -0.361 44.741 45.100 0.003 0.000 0.907 82 G HN 0.001 nan 8.290 nan 0.000 0.509 83 K N 0.011 120.412 120.400 0.002 0.000 2.319 83 K HA 0.393 4.713 4.320 -0.000 0.000 0.265 83 K C 1.493 178.094 176.600 0.002 0.000 1.000 83 K CA 0.611 56.898 56.287 0.001 0.000 0.943 83 K CB 0.854 33.354 32.500 -0.000 0.000 0.950 83 K HN 0.399 nan 8.250 nan 0.000 0.485 84 A N 2.834 125.654 122.820 0.001 0.000 1.873 84 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 84 A C 2.000 179.587 177.584 0.005 0.000 1.193 84 A CA 2.283 54.322 52.037 0.002 0.000 0.629 84 A CB -1.480 17.521 19.000 0.001 0.000 0.826 84 A HN 0.874 nan 8.150 nan 0.000 0.447 85 G N -1.420 107.382 108.800 0.003 0.000 2.586 85 G HA2 0.118 4.078 3.960 -0.000 0.000 0.215 85 G HA3 0.118 4.078 3.960 -0.000 0.000 0.215 85 G C 1.354 176.258 174.900 0.007 0.000 1.128 85 G CA 1.267 46.370 45.100 0.005 0.000 0.774 85 G HN 0.839 nan 8.290 nan 0.000 0.543 86 A N 0.437 123.261 122.820 0.006 0.000 1.997 86 A HA 0.263 4.583 4.320 -0.000 0.000 0.212 86 A C 2.344 179.933 177.584 0.008 0.000 1.178 86 A CA 0.641 52.682 52.037 0.006 0.000 0.698 86 A CB -0.058 18.945 19.000 0.005 0.000 0.842 86 A HN 0.291 nan 8.150 nan 0.000 0.458 87 R N -1.048 119.457 120.500 0.008 0.000 2.193 87 R HA 0.076 4.416 4.340 -0.000 0.000 0.213 87 R C 0.596 176.903 176.300 0.011 0.000 1.055 87 R CA 0.922 57.027 56.100 0.009 0.000 0.995 87 R CB 0.141 30.445 30.300 0.007 0.000 0.893 87 R HN 0.588 nan 8.270 nan 0.000 0.459 88 Q N 0.780 120.588 119.800 0.013 0.000 2.406 88 Q HA 0.093 4.433 4.340 -0.000 0.000 0.244 88 Q C -1.586 174.426 176.000 0.021 0.000 0.884 88 Q CA -0.484 55.329 55.803 0.017 0.000 0.813 88 Q CB 1.094 29.843 28.738 0.018 0.000 1.368 88 Q HN -0.009 nan 8.270 nan 0.000 0.439 89 N N 2.093 120.807 118.700 0.024 0.000 2.438 89 N HA -0.047 4.694 4.740 -0.000 0.000 0.267 89 N C 0.853 176.388 175.510 0.041 0.000 1.222 89 N CA 1.005 54.072 53.050 0.028 0.000 0.930 89 N CB 1.263 39.767 38.487 0.028 0.000 1.083 89 N HN 0.793 nan 8.380 nan 0.000 0.476 90 S N 4.616 120.339 115.700 0.038 0.000 2.359 90 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 90 S C 1.724 176.382 174.600 0.096 0.000 1.035 90 S CA 0.778 59.012 58.200 0.056 0.000 1.018 90 S CB -0.239 62.979 63.200 0.029 0.000 0.876 90 S HN 0.638 nan 8.310 nan 0.000 0.448 91 K N 1.272 121.717 120.400 0.076 0.000 2.044 91 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 91 K C 2.292 179.000 176.600 0.180 0.000 1.049 91 K CA 2.039 58.397 56.287 0.118 0.000 0.927 91 K CB -0.477 32.063 32.500 0.066 0.000 0.713 91 K HN 0.662 nan 8.250 nan 0.000 0.443 92 E N 0.256 120.521 120.200 0.109 0.000 2.077 92 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 92 E C 1.673 178.320 176.600 0.079 0.000 0.989 92 E CA 1.672 58.121 56.400 0.083 0.000 0.800 92 E CB -0.072 29.658 29.700 0.051 0.000 0.746 92 E HN 0.296 nan 8.360 nan 0.000 0.452 93 D N -0.250 120.205 120.400 0.092 0.000 2.117 93 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 93 D C 1.592 177.954 176.300 0.103 0.000 0.982 93 D CA 1.197 55.244 54.000 0.079 0.000 0.828 93 D CB -0.292 40.556 40.800 0.080 0.000 0.967 93 D HN 0.409 nan 8.370 nan 0.000 0.464 94 W N 1.651 122.943 121.300 -0.012 0.000 2.402 94 W HA -0.100 4.560 4.660 -0.000 0.000 0.286 94 W C 1.390 177.899 176.519 -0.017 0.000 1.221 94 W CA 1.068 58.403 57.345 -0.017 0.000 1.257 94 W CB -0.168 29.278 29.460 -0.023 0.000 1.120 94 W HN 0.058 nan 8.180 nan 0.000 0.551 95 E N 0.494 120.649 120.200 -0.075 0.000 2.072 95 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 95 E C 2.383 178.845 176.600 -0.230 0.000 0.985 95 E CA 1.640 57.921 56.400 -0.199 0.000 0.801 95 E CB -0.534 29.169 29.700 0.005 0.000 0.750 95 E HN 0.087 nan 8.360 nan 0.000 0.452 96 S N 0.691 116.316 115.700 -0.125 0.000 2.365 96 S HA -0.215 4.255 4.470 -0.000 0.000 0.221 96 S C 1.954 176.455 174.600 -0.166 0.000 1.037 96 S CA 1.317 59.455 58.200 -0.104 0.000 1.060 96 S CB -0.067 63.105 63.200 -0.048 0.000 0.974 96 S HN 0.152 nan 8.310 nan 0.000 0.427 97 R N 0.354 120.744 120.500 -0.184 0.000 2.113 97 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 97 R C 2.287 178.380 176.300 -0.344 0.000 1.129 97 R CA 1.756 57.730 56.100 -0.210 0.000 0.915 97 R CB -0.885 29.325 30.300 -0.149 0.000 0.837 97 R HN 0.387 nan 8.270 nan 0.000 0.430 98 I N 1.397 121.563 120.570 -0.673 0.000 2.300 98 I HA -0.288 3.882 4.170 -0.000 0.000 0.252 98 I C 2.219 178.089 176.117 -0.413 0.000 1.119 98 I CA 1.549 62.404 61.300 -0.742 0.000 1.384 98 I CB -0.532 36.638 38.000 -1.384 0.000 1.062 98 I HN 0.210 nan 8.210 nan 0.000 0.426 99 R N -0.099 120.210 120.500 -0.319 0.000 2.073 99 R HA -0.061 4.279 4.340 -0.000 0.000 0.229 99 R C 2.344 178.573 176.300 -0.119 0.000 1.120 99 R CA 1.343 57.338 56.100 -0.175 0.000 0.967 99 R CB -0.354 29.869 30.300 -0.128 0.000 0.862 99 R HN 0.371 nan 8.270 nan 0.000 0.436 100 A N 1.162 123.909 122.820 -0.123 0.000 1.883 100 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 100 A C 2.043 179.585 177.584 -0.070 0.000 1.186 100 A CA 1.481 53.470 52.037 -0.079 0.000 0.624 100 A CB -0.497 18.458 19.000 -0.075 0.000 0.822 100 A HN 0.346 nan 8.150 nan 0.000 0.444 101 Q N -1.025 118.715 119.800 -0.101 0.000 2.119 101 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 101 Q C 2.279 178.249 176.000 -0.050 0.000 0.972 101 Q CA 1.386 57.141 55.803 -0.080 0.000 0.847 101 Q CB -0.135 28.551 28.738 -0.086 0.000 0.903 101 Q HN 0.612 nan 8.270 nan 0.000 0.433 102 R N -0.511 119.946 120.500 -0.072 0.000 2.189 102 R HA -0.019 4.321 4.340 -0.000 0.000 0.218 102 R C 1.972 178.337 176.300 0.108 0.000 1.074 102 R CA 1.126 57.237 56.100 0.018 0.000 0.991 102 R CB 0.081 30.364 30.300 -0.027 0.000 0.883 102 R HN 0.164 nan 8.270 nan 0.000 0.457 103 T N 0.638 115.218 114.554 0.043 0.000 2.852 103 T HA -0.071 4.279 4.350 -0.000 0.000 0.256 103 T C 1.584 176.316 174.700 0.053 0.000 1.038 103 T CA 0.932 63.061 62.100 0.048 0.000 1.141 103 T CB 0.013 68.887 68.868 0.011 0.000 0.869 103 T HN 0.005 nan 8.240 nan 0.000 0.439 104 K N 1.741 122.159 120.400 0.029 0.000 2.001 104 K HA -0.021 4.299 4.320 -0.000 0.000 0.214 104 K C 2.048 178.686 176.600 0.063 0.000 1.050 104 K CA 1.555 57.856 56.287 0.022 0.000 0.934 104 K CB -0.993 31.501 32.500 -0.011 0.000 0.718 104 K HN 0.289 nan 8.250 nan 0.000 0.443 105 L N 0.141 121.434 121.223 0.117 0.000 2.127 105 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 105 L C 2.751 179.790 176.870 0.282 0.000 1.089 105 L CA 1.516 56.502 54.840 0.243 0.000 0.757 105 L CB -0.483 41.777 42.059 0.336 0.000 0.899 105 L HN 0.295 nan 8.230 nan 0.000 0.434 106 R N 0.618 121.253 120.500 0.224 0.000 2.070 106 R HA -0.184 4.156 4.340 -0.000 0.000 0.233 106 R C 2.169 178.458 176.300 -0.018 0.000 1.137 106 R CA 1.806 57.955 56.100 0.082 0.000 0.945 106 R CB -0.062 30.291 30.300 0.089 0.000 0.845 106 R HN 0.458 nan 8.270 nan 0.000 0.430 107 E N 0.764 120.971 120.200 0.011 0.000 2.012 107 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 107 E C 2.209 178.797 176.600 -0.019 0.000 1.007 107 E CA 1.566 57.960 56.400 -0.010 0.000 0.816 107 E CB -0.413 29.287 29.700 -0.000 0.000 0.762 107 E HN 0.325 nan 8.360 nan 0.000 0.451 108 L N 0.762 121.987 121.223 0.003 0.000 2.103 108 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 108 L C 2.861 179.720 176.870 -0.019 0.000 1.080 108 L CA 1.482 56.325 54.840 0.005 0.000 0.764 108 L CB -0.602 41.477 42.059 0.033 0.000 0.890 108 L HN 0.168 nan 8.230 nan 0.000 0.435 109 R N 0.262 120.725 120.500 -0.060 0.000 2.062 109 R HA -0.157 4.184 4.340 -0.000 0.000 0.231 109 R C 1.974 178.200 176.300 -0.124 0.000 1.136 109 R CA 1.909 57.923 56.100 -0.144 0.000 0.948 109 R CB -0.171 29.877 30.300 -0.420 0.000 0.845 109 R HN 0.408 nan 8.270 nan 0.000 0.430 110 D N 0.378 120.706 120.400 -0.121 0.000 2.123 110 D HA -0.234 4.406 4.640 -0.000 0.000 0.196 110 D C 1.614 177.881 176.300 -0.056 0.000 0.992 110 D CA 1.342 55.290 54.000 -0.087 0.000 0.833 110 D CB -0.354 40.402 40.800 -0.072 0.000 0.954 110 D HN 0.524 nan 8.370 nan 0.000 0.455 111 E N 0.514 120.688 120.200 -0.044 0.000 2.401 111 E HA -0.106 4.244 4.350 -0.000 0.000 0.199 111 E C 1.324 177.908 176.600 -0.025 0.000 1.023 111 E CA 1.063 57.446 56.400 -0.029 0.000 0.859 111 E CB -0.068 29.620 29.700 -0.021 0.000 0.780 111 E HN 0.323 nan 8.360 nan 0.000 0.523 112 G N -0.403 108.379 108.800 -0.031 0.000 2.258 112 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.233 112 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.233 112 G C 1.135 176.028 174.900 -0.011 0.000 1.006 112 G CA 0.566 45.653 45.100 -0.023 0.000 0.620 112 G HN 0.350 nan 8.290 nan 0.000 0.511 113 T N 0.760 115.310 114.554 -0.007 0.000 2.822 113 T HA 0.084 4.434 4.350 -0.000 0.000 0.270 113 T C 0.979 175.687 174.700 0.014 0.000 1.064 113 T CA 1.421 63.522 62.100 0.002 0.000 1.131 113 T CB -0.052 68.818 68.868 0.003 0.000 0.858 113 T HN 0.448 nan 8.240 nan 0.000 0.483 114 L N 1.459 122.693 121.223 0.019 0.000 2.381 114 L HA 0.407 4.747 4.340 -0.000 0.000 0.274 114 L C 0.172 177.064 176.870 0.037 0.000 0.988 114 L CA -0.943 53.926 54.840 0.048 0.000 0.824 114 L CB 2.038 44.156 42.059 0.099 0.000 1.263 114 L HN 0.041 nan 8.230 nan 0.000 0.410 115 S N 0.085 115.814 115.700 0.048 0.000 2.592 115 S HA 0.118 4.588 4.470 -0.000 0.000 0.271 115 S C 0.782 175.424 174.600 0.070 0.000 1.326 115 S CA -0.598 57.625 58.200 0.038 0.000 1.024 115 S CB 1.303 64.524 63.200 0.036 0.000 0.921 115 S HN 0.673 nan 8.310 nan 0.000 0.527 116 S N 0.829 116.555 115.700 0.043 0.000 3.397 116 S HA 0.149 4.619 4.470 -0.000 0.000 0.242 116 S C 0.859 175.529 174.600 0.117 0.000 1.173 116 S CA -0.055 58.192 58.200 0.078 0.000 1.225 116 S CB -1.507 61.703 63.200 0.017 0.000 1.188 116 S HN 1.109 nan 8.310 nan 0.000 0.459 117 S N -0.230 115.550 115.700 0.133 0.000 2.597 117 S HA 0.022 4.492 4.470 -0.000 0.000 0.275 117 S C 1.376 176.044 174.600 0.115 0.000 1.040 117 S CA -0.285 57.977 58.200 0.104 0.000 1.187 117 S CB -0.479 62.762 63.200 0.069 0.000 0.988 117 S HN 0.484 nan 8.310 nan 0.000 0.490 118 Q N 0.400 120.277 119.800 0.129 0.000 2.187 118 Q HA 0.080 4.420 4.340 -0.000 0.000 0.199 118 Q C 1.771 177.873 176.000 0.169 0.000 0.957 118 Q CA 1.292 57.173 55.803 0.130 0.000 0.857 118 Q CB -0.412 28.392 28.738 0.111 0.000 0.929 118 Q HN 0.666 nan 8.270 nan 0.000 0.453 119 Y N 2.260 122.599 120.300 0.065 0.000 2.070 119 Y HA -0.251 4.299 4.550 -0.000 0.000 0.279 119 Y C 2.552 178.519 175.900 0.111 0.000 1.134 119 Y CA 1.856 60.002 58.100 0.078 0.000 1.113 119 Y CB -0.226 38.256 38.460 0.036 0.000 0.981 119 Y HN -0.107 nan 8.280 nan 0.000 0.487 120 R N 0.966 121.467 120.500 0.001 0.000 2.133 120 R HA -0.252 4.088 4.340 -0.000 0.000 0.245 120 R C 2.028 178.314 176.300 -0.022 0.000 1.137 120 R CA 2.349 58.390 56.100 -0.099 0.000 0.947 120 R CB -1.282 29.035 30.300 0.028 0.000 0.865 120 R HN 0.636 nan 8.270 nan 0.000 0.437 121 D N -0.844 119.584 120.400 0.046 0.000 2.092 121 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 121 D C 1.925 178.288 176.300 0.104 0.000 0.994 121 D CA 1.851 55.900 54.000 0.081 0.000 0.828 121 D CB -0.104 40.760 40.800 0.107 0.000 0.963 121 D HN 0.306 nan 8.370 nan 0.000 0.450 122 L N -0.645 120.652 121.223 0.123 0.000 2.083 122 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 122 L C 2.271 179.231 176.870 0.151 0.000 1.083 122 L CA 1.051 56.002 54.840 0.184 0.000 0.752 122 L CB -0.603 41.542 42.059 0.144 0.000 0.899 122 L HN 0.255 nan 8.230 nan 0.000 0.433 123 Y N 1.202 121.397 120.300 -0.175 0.000 2.097 123 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 123 Y C 2.387 178.234 175.900 -0.089 0.000 1.152 123 Y CA 1.966 59.924 58.100 -0.236 0.000 1.136 123 Y CB -0.120 38.005 38.460 -0.558 0.000 0.975 123 Y HN 0.228 nan 8.280 nan 0.000 0.498 124 D N 0.115 120.615 120.400 0.168 0.000 2.144 124 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 124 D C 1.920 178.214 176.300 -0.010 0.000 0.984 124 D CA 1.450 55.505 54.000 0.092 0.000 0.834 124 D CB -0.205 40.650 40.800 0.092 0.000 0.955 124 D HN 0.459 nan 8.370 nan 0.000 0.465 125 K N 0.584 120.975 120.400 -0.015 0.000 2.148 125 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 125 K C 2.117 178.576 176.600 -0.235 0.000 1.050 125 K CA 0.886 57.084 56.287 -0.149 0.000 0.942 125 K CB 0.049 32.433 32.500 -0.192 0.000 0.724 125 K HN 0.014 nan 8.250 nan 0.000 0.446 126 A N 1.152 123.940 122.820 -0.053 0.000 1.898 126 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 126 A C 2.342 179.904 177.584 -0.037 0.000 1.181 126 A CA 1.653 53.688 52.037 -0.004 0.000 0.620 126 A CB -0.955 18.076 19.000 0.052 0.000 0.819 126 A HN 0.394 nan 8.150 nan 0.000 0.442 127 G N -1.020 107.721 108.800 -0.098 0.000 2.625 127 G HA2 0.182 4.142 3.960 -0.000 0.000 0.214 127 G HA3 0.182 4.142 3.960 -0.000 0.000 0.214 127 G C 1.067 176.024 174.900 0.095 0.000 1.132 127 G CA 1.006 46.119 45.100 0.021 0.000 0.782 127 G HN 0.742 nan 8.290 nan 0.000 0.538 128 G N -0.899 107.901 108.800 -0.000 0.000 3.159 128 G HA2 0.402 4.362 3.960 -0.000 0.000 0.232 128 G HA3 0.402 4.362 3.960 -0.000 0.000 0.232 128 G C 1.033 175.891 174.900 -0.069 0.000 1.116 128 G CA 0.372 45.440 45.100 -0.052 0.000 0.767 128 G HN 1.186 nan 8.290 nan 0.000 0.547 129 G N 0.624 109.437 108.800 0.021 0.000 2.256 129 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.272 129 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.272 129 G C 0.765 175.571 174.900 -0.156 0.000 1.076 129 G CA 0.402 45.527 45.100 0.042 0.000 0.882 129 G HN 0.366 nan 8.290 nan 0.000 0.497 130 E N -1.062 118.888 120.200 -0.418 0.000 2.318 130 E HA 0.136 4.486 4.350 -0.000 0.000 0.193 130 E C 0.560 176.701 176.600 -0.765 0.000 0.998 130 E CA 0.579 56.554 56.400 -0.709 0.000 0.859 130 E CB 0.152 29.181 29.700 -1.118 0.000 0.812 130 E HN 0.650 nan 8.360 nan 0.000 0.492 131 F N 1.155 121.058 119.950 -0.078 0.000 2.427 131 F HA 0.240 4.767 4.527 -0.000 0.000 0.348 131 F C 1.150 176.937 175.800 -0.022 0.000 1.125 131 F CA -1.048 56.913 58.000 -0.065 0.000 0.989 131 F CB 1.410 40.360 39.000 -0.084 0.000 1.165 131 F HN -0.301 nan 8.300 nan 0.000 0.442 132 D N 1.037 121.524 120.400 0.144 0.000 2.106 132 D HA -0.131 4.509 4.640 -0.000 0.000 0.191 132 D C 1.052 177.404 176.300 0.086 0.000 0.997 132 D CA 1.690 55.747 54.000 0.095 0.000 0.834 132 D CB 0.051 40.894 40.800 0.071 0.000 0.956 132 D HN 0.506 nan 8.370 nan 0.000 0.448 133 S N -1.792 113.959 115.700 0.085 0.000 2.720 133 S HA 0.373 4.843 4.470 -0.000 0.000 0.287 133 S C 0.965 175.581 174.600 0.027 0.000 1.168 133 S CA -0.746 57.479 58.200 0.042 0.000 0.832 133 S CB 1.686 64.901 63.200 0.025 0.000 1.166 133 S HN -0.146 nan 8.310 nan 0.000 0.493 134 V N 1.422 121.330 119.914 -0.010 0.000 2.332 134 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 134 V C 3.035 179.104 176.094 -0.042 0.000 1.055 134 V CA 2.610 64.886 62.300 -0.041 0.000 1.038 134 V CB -1.784 30.016 31.823 -0.039 0.000 0.651 134 V HN 0.983 nan 8.190 nan 0.000 0.450 135 A N 0.323 123.134 122.820 -0.015 0.000 1.849 135 A HA -0.363 3.957 4.320 -0.000 0.000 0.217 135 A C 2.080 179.665 177.584 0.003 0.000 1.202 135 A CA 2.444 54.477 52.037 -0.006 0.000 0.629 135 A CB -1.031 17.973 19.000 0.007 0.000 0.834 135 A HN 0.571 nan 8.150 nan 0.000 0.447 136 D N -0.927 119.494 120.400 0.034 0.000 2.203 136 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 136 D C 1.689 178.022 176.300 0.056 0.000 0.997 136 D CA 1.466 55.515 54.000 0.082 0.000 0.863 136 D CB -0.186 40.692 40.800 0.130 0.000 0.928 136 D HN 0.305 nan 8.370 nan 0.000 0.458 137 L N 0.930 122.100 121.223 -0.088 0.000 1.973 137 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 137 L C 1.995 178.730 176.870 -0.226 0.000 1.073 137 L CA 1.874 56.447 54.840 -0.445 0.000 0.746 137 L CB -0.972 40.783 42.059 -0.506 0.000 0.891 137 L HN 0.040 nan 8.230 nan 0.000 0.433 138 E N -0.477 119.646 120.200 -0.128 0.000 2.114 138 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 138 E C 2.266 178.851 176.600 -0.025 0.000 1.008 138 E CA 1.701 58.062 56.400 -0.066 0.000 0.810 138 E CB -0.235 29.440 29.700 -0.041 0.000 0.739 138 E HN 0.479 nan 8.360 nan 0.000 0.456 139 R N -0.409 120.094 120.500 0.005 0.000 2.096 139 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 139 R C 2.266 178.606 176.300 0.066 0.000 1.127 139 R CA 1.327 57.448 56.100 0.036 0.000 0.968 139 R CB -0.304 30.031 30.300 0.058 0.000 0.861 139 R HN 0.303 nan 8.270 nan 0.000 0.440 140 Y N 1.299 121.579 120.300 -0.034 0.000 2.184 140 Y HA -0.097 4.453 4.550 0.000 0.000 0.290 140 Y C 2.009 177.899 175.900 -0.016 0.000 1.129 140 Y CA 1.215 59.323 58.100 0.014 0.000 1.144 140 Y CB -0.151 38.363 38.460 0.090 0.000 0.995 140 Y HN -0.102 nan 8.280 nan 0.000 0.513 141 I N 0.316 120.906 120.570 0.034 0.000 2.194 141 I HA -0.316 3.854 4.170 -0.000 0.000 0.246 141 I C 0.455 176.517 176.117 -0.092 0.000 1.093 141 I CA 1.565 62.847 61.300 -0.030 0.000 1.355 141 I CB -0.486 37.504 38.000 -0.017 0.000 1.046 141 I HN 0.187 nan 8.210 nan 0.000 0.413 142 D N 2.400 122.756 120.400 -0.073 0.000 2.982 142 D HA 0.380 5.020 4.640 -0.000 0.000 0.238 142 D C 0.662 176.903 176.300 -0.097 0.000 1.168 142 D CA 0.617 54.577 54.000 -0.066 0.000 0.947 142 D CB -0.461 40.316 40.800 -0.037 0.000 1.147 142 D HN 0.355 nan 8.370 nan 0.000 0.450 143 A N 0.000 122.724 122.820 -0.159 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.927 52.037 -0.183 0.000 0.836 143 A CB 0.000 18.938 19.000 -0.103 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486