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 1kc8_1_Q 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 0.000 174.700 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 2 D N 2.134 122.536 120.400 0.003 0.000 2.389 2 D HA 0.361 5.001 4.640 -0.000 0.000 0.256 2 D C 0.446 176.764 176.300 0.030 0.000 1.239 2 D CA -0.776 53.233 54.000 0.015 0.000 0.925 2 D CB 0.751 41.557 40.800 0.011 0.000 1.145 2 D HN 0.616 nan 8.370 nan 0.000 0.542 3 L N 2.395 123.654 121.223 0.061 0.000 2.685 3 L HA 0.102 4.442 4.340 -0.000 0.000 0.233 3 L C 2.023 178.991 176.870 0.162 0.000 1.173 3 L CA -0.102 54.812 54.840 0.123 0.000 0.961 3 L CB -0.210 41.974 42.059 0.209 0.000 1.217 3 L HN 0.245 nan 8.230 nan 0.000 0.478 4 S N 0.551 116.301 115.700 0.082 0.000 2.382 4 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 4 S C 2.241 176.879 174.600 0.063 0.000 1.027 4 S CA 0.931 59.164 58.200 0.055 0.000 0.991 4 S CB -0.226 62.989 63.200 0.025 0.000 0.823 4 S HN 0.424 nan 8.310 nan 0.000 0.469 5 A N 1.963 124.819 122.820 0.060 0.000 1.865 5 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 5 A C 2.328 179.962 177.584 0.083 0.000 1.191 5 A CA 1.845 53.913 52.037 0.053 0.000 0.623 5 A CB -1.057 17.965 19.000 0.036 0.000 0.826 5 A HN 0.508 nan 8.150 nan 0.000 0.444 6 Q N -0.020 119.851 119.800 0.119 0.000 2.135 6 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 6 Q C 2.069 178.266 176.000 0.328 0.000 0.981 6 Q CA 1.686 57.594 55.803 0.175 0.000 0.856 6 Q CB -0.190 28.608 28.738 0.099 0.000 0.902 6 Q HN 0.447 nan 8.270 nan 0.000 0.425 7 K N 0.313 120.891 120.400 0.297 0.000 2.063 7 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 7 K C 2.020 178.649 176.600 0.048 0.000 1.048 7 K CA 1.342 57.665 56.287 0.061 0.000 0.928 7 K CB -0.276 32.163 32.500 -0.101 0.000 0.713 7 K HN 0.217 nan 8.250 nan 0.000 0.442 8 R N 0.838 121.370 120.500 0.054 0.000 2.081 8 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 8 R C 2.405 178.736 176.300 0.051 0.000 1.131 8 R CA 1.022 57.143 56.100 0.036 0.000 0.960 8 R CB -0.176 30.142 30.300 0.030 0.000 0.856 8 R HN 0.083 nan 8.270 nan 0.000 0.436 9 L N 0.154 121.422 121.223 0.074 0.000 2.027 9 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 9 L C 2.777 179.698 176.870 0.085 0.000 1.074 9 L CA 1.187 56.068 54.840 0.069 0.000 0.745 9 L CB -0.624 41.474 42.059 0.064 0.000 0.898 9 L HN 0.309 nan 8.230 nan 0.000 0.433 10 A N 0.347 123.252 122.820 0.140 0.000 1.883 10 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 10 A C 2.543 180.185 177.584 0.096 0.000 1.186 10 A CA 1.995 54.129 52.037 0.161 0.000 0.624 10 A CB -0.862 18.329 19.000 0.318 0.000 0.822 10 A HN 0.412 nan 8.150 nan 0.000 0.444 11 A N -0.375 122.482 122.820 0.062 0.000 1.940 11 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 11 A C 1.837 179.440 177.584 0.033 0.000 1.176 11 A CA 2.369 54.425 52.037 0.032 0.000 0.631 11 A CB -0.688 18.317 19.000 0.008 0.000 0.814 11 A HN 0.625 nan 8.150 nan 0.000 0.446 12 D N -1.375 119.047 120.400 0.036 0.000 2.162 12 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 12 D C 1.779 178.099 176.300 0.033 0.000 0.967 12 D CA 1.150 55.168 54.000 0.030 0.000 0.840 12 D CB -0.030 40.786 40.800 0.027 0.000 0.972 12 D HN 0.106 nan 8.370 nan 0.000 0.482 13 V N 0.180 120.120 119.914 0.042 0.000 2.307 13 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 13 V C 2.092 178.211 176.094 0.042 0.000 1.045 13 V CA 1.357 63.682 62.300 0.041 0.000 1.024 13 V CB -0.316 31.536 31.823 0.048 0.000 0.651 13 V HN 0.305 nan 8.190 nan 0.000 0.449 14 L N -0.024 121.230 121.223 0.052 0.000 2.552 14 L HA 0.078 4.418 4.340 -0.000 0.000 0.227 14 L C 1.033 177.924 176.870 0.036 0.000 1.146 14 L CA 1.019 55.889 54.840 0.050 0.000 0.858 14 L CB -0.438 41.660 42.059 0.065 0.000 0.969 14 L HN 0.445 nan 8.230 nan 0.000 0.451 15 D N 1.030 121.448 120.400 0.031 0.000 2.812 15 D HA -0.163 4.477 4.640 -0.000 0.000 0.237 15 D C -0.896 175.416 176.300 0.020 0.000 1.162 15 D CA 0.306 54.319 54.000 0.022 0.000 0.740 15 D CB -0.581 40.230 40.800 0.019 0.000 1.000 15 D HN 0.006 nan 8.370 nan 0.000 0.416 16 V N -0.483 119.443 119.914 0.020 0.000 3.188 16 V HA 0.717 4.837 4.120 -0.000 0.000 0.305 16 V C 1.124 177.223 176.094 0.008 0.000 1.232 16 V CA -0.617 61.692 62.300 0.015 0.000 1.043 16 V CB 2.040 33.874 31.823 0.020 0.000 1.068 16 V HN 0.315 nan 8.190 nan 0.000 0.439 17 G N 0.462 109.264 108.800 0.003 0.000 2.398 17 G HA2 0.248 4.208 3.960 -0.000 0.000 0.246 17 G HA3 0.248 4.208 3.960 -0.000 0.000 0.246 17 G C 0.602 175.494 174.900 -0.014 0.000 1.289 17 G CA -0.162 44.936 45.100 -0.004 0.000 0.869 17 G HN 0.855 nan 8.290 nan 0.000 0.543 18 K N 1.680 122.067 120.400 -0.022 0.000 2.127 18 K HA -0.159 4.162 4.320 -0.000 0.000 0.208 18 K C 1.869 178.430 176.600 -0.065 0.000 1.047 18 K CA 1.468 57.727 56.287 -0.047 0.000 0.927 18 K CB 0.000 32.474 32.500 -0.045 0.000 0.716 18 K HN 0.459 nan 8.250 nan 0.000 0.450 19 N N 0.785 119.460 118.700 -0.041 0.000 2.573 19 N HA -0.096 4.644 4.740 -0.000 0.000 0.187 19 N C 1.223 176.718 175.510 -0.025 0.000 1.107 19 N CA 0.772 53.799 53.050 -0.038 0.000 0.918 19 N CB 0.121 38.595 38.487 -0.022 0.000 0.966 19 N HN 0.276 nan 8.380 nan 0.000 0.448 20 R N 0.444 120.933 120.500 -0.018 0.000 2.308 20 R HA 0.091 4.431 4.340 -0.000 0.000 0.202 20 R C 0.516 176.829 176.300 0.021 0.000 0.898 20 R CA -0.078 56.026 56.100 0.005 0.000 1.046 20 R CB 0.510 30.815 30.300 0.008 0.000 1.026 20 R HN 0.007 nan 8.270 nan 0.000 0.512 21 V N -0.990 118.908 119.914 -0.028 0.000 2.572 21 V HA 0.199 4.319 4.120 -0.000 0.000 0.291 21 V C -0.686 175.376 176.094 -0.053 0.000 1.039 21 V CA -0.821 61.456 62.300 -0.037 0.000 1.055 21 V CB 0.640 32.365 31.823 -0.163 0.000 0.969 21 V HN 0.232 nan 8.190 nan 0.000 0.482 22 W N 6.388 127.628 121.300 -0.100 0.000 2.587 22 W HA 0.754 5.414 4.660 0.000 0.000 0.324 22 W C -1.563 175.070 176.519 0.190 0.000 1.040 22 W CA -1.260 56.065 57.345 -0.034 0.000 1.222 22 W CB 1.718 31.190 29.460 0.021 0.000 1.381 22 W HN 0.526 nan 8.180 nan 0.000 0.483 23 F N 5.607 125.159 119.950 -0.663 0.000 2.444 23 F HA 0.215 4.742 4.527 -0.000 0.000 0.342 23 F C 0.578 175.574 175.800 -1.340 0.000 1.121 23 F CA -1.839 55.739 58.000 -0.704 0.000 0.997 23 F CB 1.007 39.783 39.000 -0.373 0.000 1.130 23 F HN 0.321 nan 8.300 nan 0.000 0.454 24 N N 5.454 123.522 118.700 -1.053 0.000 2.434 24 N HA 0.035 4.775 4.740 -0.000 0.000 0.268 24 N C -1.829 173.436 175.510 -0.408 0.000 1.256 24 N CA -1.032 51.462 53.050 -0.926 0.000 0.914 24 N CB 1.223 39.544 38.487 -0.275 0.000 1.088 24 N HN 0.210 nan 8.380 nan 0.000 0.478 25 P HA -0.119 nan 4.420 nan 0.000 0.220 25 P C 0.091 177.345 177.300 -0.076 0.000 1.144 25 P CA 1.331 64.352 63.100 -0.132 0.000 0.800 25 P CB 0.262 31.932 31.700 -0.050 0.000 0.772 26 E N -1.040 119.127 120.200 -0.054 0.000 2.489 26 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 26 E C 0.807 177.380 176.600 -0.046 0.000 1.057 26 E CA 0.161 56.545 56.400 -0.027 0.000 0.866 26 E CB 0.031 29.736 29.700 0.010 0.000 0.916 26 E HN 0.300 nan 8.360 nan 0.000 0.500 27 R N 0.548 120.997 120.500 -0.085 0.000 2.727 27 R HA 0.174 4.514 4.340 -0.000 0.000 0.410 27 R C 0.898 177.120 176.300 -0.131 0.000 1.101 27 R CA -0.051 55.991 56.100 -0.096 0.000 1.045 27 R CB 0.390 30.631 30.300 -0.098 0.000 1.380 27 R HN 0.124 nan 8.270 nan 0.000 0.587 28 Q N 0.293 120.028 119.800 -0.109 0.000 2.050 28 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 28 Q C 2.094 178.035 176.000 -0.100 0.000 0.980 28 Q CA 1.841 57.579 55.803 -0.107 0.000 0.840 28 Q CB -0.089 28.610 28.738 -0.064 0.000 0.898 28 Q HN 0.488 nan 8.270 nan 0.000 0.424 29 G N 1.646 110.401 108.800 -0.074 0.000 2.476 29 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 29 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 29 G C 1.028 175.882 174.900 -0.076 0.000 1.164 29 G CA 1.293 46.355 45.100 -0.062 0.000 0.768 29 G HN 0.266 nan 8.290 nan 0.000 0.560 30 D N 0.515 120.863 120.400 -0.087 0.000 2.117 30 D HA -0.046 4.594 4.640 -0.000 0.000 0.198 30 D C 2.598 178.820 176.300 -0.131 0.000 0.982 30 D CA 0.560 54.505 54.000 -0.093 0.000 0.828 30 D CB -0.098 40.651 40.800 -0.085 0.000 0.967 30 D HN 0.372 nan 8.370 nan 0.000 0.464 31 I N 1.476 121.930 120.570 -0.193 0.000 2.394 31 I HA -0.212 3.958 4.170 -0.000 0.000 0.251 31 I C 2.538 178.531 176.117 -0.206 0.000 1.136 31 I CA 0.615 61.741 61.300 -0.290 0.000 1.425 31 I CB -0.180 37.502 38.000 -0.530 0.000 1.079 31 I HN -0.101 nan 8.210 nan 0.000 0.425 32 A N 0.419 123.154 122.820 -0.142 0.000 1.978 32 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 32 A C 1.877 179.420 177.584 -0.069 0.000 1.170 32 A CA 1.952 53.937 52.037 -0.087 0.000 0.636 32 A CB -0.453 18.510 19.000 -0.062 0.000 0.810 32 A HN 0.354 nan 8.150 nan 0.000 0.448 33 D N -0.019 120.337 120.400 -0.073 0.000 2.347 33 D HA 0.179 4.819 4.640 -0.000 0.000 0.213 33 D C 0.878 177.144 176.300 -0.056 0.000 0.985 33 D CA 0.838 54.804 54.000 -0.055 0.000 0.879 33 D CB -0.243 40.528 40.800 -0.050 0.000 0.919 33 D HN 0.398 nan 8.370 nan 0.000 0.526 34 A N 1.227 123.999 122.820 -0.078 0.000 2.476 34 A HA 0.102 4.422 4.320 -0.000 0.000 0.275 34 A C 1.062 178.618 177.584 -0.047 0.000 1.133 34 A CA 0.022 52.016 52.037 -0.072 0.000 0.797 34 A CB -0.019 18.914 19.000 -0.110 0.000 1.081 34 A HN 0.001 nan 8.150 nan 0.000 0.510 35 I N 1.817 122.369 120.570 -0.030 0.000 3.616 35 I HA 0.030 4.199 4.170 -0.000 0.000 0.296 35 I C 1.553 177.664 176.117 -0.009 0.000 1.226 35 I CA 1.513 62.803 61.300 -0.017 0.000 1.394 35 I CB -0.721 37.270 38.000 -0.015 0.000 1.171 35 I HN 0.701 nan 8.210 nan 0.000 0.442 36 T N -2.101 112.447 114.554 -0.010 0.000 2.952 36 T HA 0.416 4.766 4.350 -0.000 0.000 0.286 36 T C 1.120 175.820 174.700 -0.000 0.000 1.024 36 T CA -0.541 61.557 62.100 -0.003 0.000 1.029 36 T CB 2.191 71.057 68.868 -0.003 0.000 1.094 36 T HN -0.035 nan 8.240 nan 0.000 0.515 37 R N 0.049 120.552 120.500 0.006 0.000 2.105 37 R HA -0.087 4.253 4.340 -0.000 0.000 0.239 37 R C 2.295 178.600 176.300 0.008 0.000 1.135 37 R CA 1.586 57.693 56.100 0.012 0.000 0.967 37 R CB -0.342 29.967 30.300 0.015 0.000 0.861 37 R HN 0.771 nan 8.270 nan 0.000 0.442 38 E N 0.846 121.048 120.200 0.004 0.000 2.110 38 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 38 E C 1.188 177.786 176.600 -0.003 0.000 0.988 38 E CA 1.563 57.964 56.400 0.002 0.000 0.804 38 E CB -0.119 29.582 29.700 0.001 0.000 0.745 38 E HN 0.194 nan 8.360 nan 0.000 0.458 39 D N -0.663 119.731 120.400 -0.010 0.000 2.144 39 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 39 D C 1.946 178.230 176.300 -0.026 0.000 0.984 39 D CA 1.062 55.049 54.000 -0.021 0.000 0.834 39 D CB -0.184 40.599 40.800 -0.028 0.000 0.955 39 D HN 0.122 nan 8.370 nan 0.000 0.465 40 V N 1.248 121.152 119.914 -0.016 0.000 2.270 40 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 40 V C 2.422 178.520 176.094 0.007 0.000 1.043 40 V CA 1.538 63.832 62.300 -0.010 0.000 1.014 40 V CB -0.392 31.442 31.823 0.018 0.000 0.645 40 V HN 0.154 nan 8.190 nan 0.000 0.447 41 R N -0.010 120.499 120.500 0.015 0.000 2.139 41 R HA -0.254 4.086 4.340 -0.000 0.000 0.243 41 R C 2.287 178.596 176.300 0.015 0.000 1.145 41 R CA 1.879 57.992 56.100 0.021 0.000 0.976 41 R CB -0.406 29.904 30.300 0.018 0.000 0.866 41 R HN 0.644 nan 8.270 nan 0.000 0.449 42 E N 1.115 121.317 120.200 0.004 0.000 2.072 42 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 42 E C 1.952 178.551 176.600 -0.001 0.000 0.985 42 E CA 0.814 57.214 56.400 -0.000 0.000 0.801 42 E CB 0.051 29.746 29.700 -0.009 0.000 0.750 42 E HN 0.290 nan 8.360 nan 0.000 0.452 43 L N 0.153 121.367 121.223 -0.014 0.000 2.291 43 L HA -0.111 4.229 4.340 -0.000 0.000 0.214 43 L C 2.316 179.196 176.870 0.017 0.000 1.120 43 L CA 0.205 55.032 54.840 -0.022 0.000 0.799 43 L CB 0.006 42.017 42.059 -0.080 0.000 0.925 43 L HN 0.100 nan 8.230 nan 0.000 0.446 44 V N -0.417 119.517 119.914 0.034 0.000 2.379 44 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 44 V C 1.886 178.014 176.094 0.057 0.000 1.044 44 V CA 1.699 64.038 62.300 0.066 0.000 1.036 44 V CB -0.395 31.468 31.823 0.067 0.000 0.664 44 V HN 0.426 nan 8.190 nan 0.000 0.453 45 D N -0.064 120.358 120.400 0.038 0.000 2.310 45 D HA -0.128 4.512 4.640 -0.000 0.000 0.212 45 D C 1.856 178.175 176.300 0.033 0.000 0.965 45 D CA 0.851 54.870 54.000 0.031 0.000 0.879 45 D CB -0.048 40.764 40.800 0.021 0.000 0.921 45 D HN 0.565 nan 8.370 nan 0.000 0.510 46 E N -0.493 119.728 120.200 0.035 0.000 2.479 46 E HA 0.200 4.550 4.350 -0.000 0.000 0.193 46 E C 1.190 177.827 176.600 0.062 0.000 1.049 46 E CA 0.109 56.531 56.400 0.037 0.000 0.870 46 E CB 0.457 30.170 29.700 0.023 0.000 0.944 46 E HN 0.197 nan 8.360 nan 0.000 0.492 47 G N 1.249 110.098 108.800 0.082 0.000 2.166 47 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.260 47 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.260 47 G C 1.028 176.060 174.900 0.220 0.000 0.986 47 G CA 0.490 45.666 45.100 0.128 0.000 0.683 47 G HN 0.436 nan 8.290 nan 0.000 0.527 48 A N -0.903 122.011 122.820 0.156 0.000 2.067 48 A HA 0.568 4.888 4.320 -0.000 0.000 0.217 48 A C 1.095 178.776 177.584 0.162 0.000 1.156 48 A CA 1.175 53.290 52.037 0.131 0.000 0.683 48 A CB 0.114 19.115 19.000 0.001 0.000 0.808 48 A HN 0.776 nan 8.150 nan 0.000 0.455 49 I N -0.123 120.578 120.570 0.217 0.000 2.466 49 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 49 I C -0.782 175.550 176.117 0.359 0.000 1.026 49 I CA -0.393 61.104 61.300 0.328 0.000 1.078 49 I CB 1.882 40.017 38.000 0.225 0.000 1.249 49 I HN 0.274 nan 8.210 nan 0.000 0.429 50 Q N 3.777 123.858 119.800 0.469 0.000 2.553 50 Q HA 0.793 5.133 4.340 -0.000 0.000 0.293 50 Q C -1.209 174.930 176.000 0.233 0.000 1.038 50 Q CA -1.059 54.919 55.803 0.293 0.000 0.777 50 Q CB 2.979 31.842 28.738 0.208 0.000 1.487 50 Q HN 0.728 nan 8.270 nan 0.000 0.426 51 A N 1.355 124.246 122.820 0.118 0.000 2.303 51 A HA 0.545 4.865 4.320 -0.000 0.000 0.320 51 A C -0.745 176.857 177.584 0.030 0.000 1.192 51 A CA -0.499 51.585 52.037 0.078 0.000 0.821 51 A CB 0.839 19.872 19.000 0.054 0.000 1.188 51 A HN 0.558 nan 8.150 nan 0.000 0.492 52 K N 1.212 121.629 120.400 0.028 0.000 2.230 52 K HA 0.201 4.521 4.320 -0.000 0.000 0.253 52 K C -0.477 176.116 176.600 -0.013 0.000 1.008 52 K CA 0.086 56.366 56.287 -0.012 0.000 0.910 52 K CB 0.373 32.875 32.500 0.004 0.000 0.994 52 K HN 0.710 nan 8.250 nan 0.000 0.495 53 D N 1.899 122.283 120.400 -0.026 0.000 2.255 53 D HA 0.080 4.720 4.640 -0.000 0.000 0.249 53 D C -0.510 175.782 176.300 -0.012 0.000 1.078 53 D CA -0.227 53.762 54.000 -0.019 0.000 0.896 53 D CB 1.111 41.896 40.800 -0.025 0.000 1.194 53 D HN 0.377 nan 8.370 nan 0.000 0.429 54 K N 0.577 120.972 120.400 -0.008 0.000 2.174 54 K HA 0.325 4.645 4.320 -0.000 0.000 0.275 54 K C 0.217 176.813 176.600 -0.007 0.000 1.015 54 K CA -0.794 55.490 56.287 -0.005 0.000 0.933 54 K CB 1.472 33.971 32.500 -0.003 0.000 1.025 54 K HN 0.276 nan 8.250 nan 0.000 0.463 55 K N 0.445 120.841 120.400 -0.006 0.000 2.109 55 K HA 0.537 4.857 4.320 -0.000 0.000 0.243 55 K C -0.337 176.260 176.600 -0.004 0.000 1.006 55 K CA -0.932 55.351 56.287 -0.006 0.000 0.917 55 K CB 1.358 33.855 32.500 -0.006 0.000 1.081 55 K HN 0.721 nan 8.250 nan 0.000 0.468 56 G N 0.738 109.535 108.800 -0.004 0.000 2.620 56 G HA2 0.266 4.226 3.960 -0.000 0.000 0.301 56 G HA3 0.266 4.226 3.960 -0.000 0.000 0.301 56 G C -1.426 173.473 174.900 -0.003 0.000 1.347 56 G CA -1.006 44.092 45.100 -0.003 0.000 0.971 56 G HN 0.569 nan 8.290 nan 0.000 0.488 57 N N 0.637 119.336 118.700 -0.002 0.000 2.497 57 N HA 0.271 5.011 4.740 -0.000 0.000 0.268 57 N C 0.388 175.897 175.510 -0.001 0.000 1.171 57 N CA 0.014 53.063 53.050 -0.001 0.000 0.948 57 N CB 1.272 39.759 38.487 -0.001 0.000 1.069 57 N HN 0.315 nan 8.380 nan 0.000 0.460 58 S N 1.694 117.393 115.700 -0.001 0.000 2.533 58 S HA 0.084 4.554 4.470 -0.000 0.000 0.282 58 S C 1.263 175.863 174.600 -0.000 0.000 1.304 58 S CA -0.161 58.039 58.200 -0.001 0.000 1.063 58 S CB 0.639 63.838 63.200 -0.001 0.000 0.881 58 S HN 0.398 nan 8.310 nan 0.000 0.493 59 R N 2.132 122.632 120.500 -0.000 0.000 2.427 59 R HA 0.118 4.458 4.340 -0.000 0.000 0.262 59 R C 2.075 178.376 176.300 0.001 0.000 0.943 59 R CA 0.033 56.133 56.100 0.001 0.000 1.081 59 R CB -0.040 30.261 30.300 0.001 0.000 1.166 59 R HN 0.787 nan 8.270 nan 0.000 0.534 60 G N 1.759 110.560 108.800 0.001 0.000 2.511 60 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 60 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 60 G C 1.353 176.255 174.900 0.003 0.000 1.218 60 G CA 0.433 45.534 45.100 0.002 0.000 0.788 60 G HN 0.271 nan 8.290 nan 0.000 0.560 61 R N 0.743 121.245 120.500 0.003 0.000 2.159 61 R HA 0.060 4.400 4.340 -0.000 0.000 0.237 61 R C 2.855 179.158 176.300 0.006 0.000 1.131 61 R CA 0.956 57.059 56.100 0.005 0.000 0.982 61 R CB -0.334 29.968 30.300 0.004 0.000 0.868 61 R HN 0.372 nan 8.270 nan 0.000 0.453 62 A N 1.429 124.252 122.820 0.005 0.000 1.897 62 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 62 A C 2.087 179.675 177.584 0.005 0.000 1.181 62 A CA 0.916 52.956 52.037 0.005 0.000 0.620 62 A CB -0.232 18.770 19.000 0.004 0.000 0.821 62 A HN 0.184 nan 8.150 nan 0.000 0.443 63 R N -0.202 120.301 120.500 0.005 0.000 2.081 63 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 63 R C 2.143 178.447 176.300 0.007 0.000 1.131 63 R CA 1.556 57.659 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 0.658 nan 8.270 nan 0.000 0.436 64 E N 0.229 120.434 120.200 0.008 0.000 2.058 64 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 64 E C 2.123 178.733 176.600 0.017 0.000 0.997 64 E CA 1.034 57.441 56.400 0.012 0.000 0.801 64 E CB -0.097 29.610 29.700 0.012 0.000 0.746 64 E HN 0.233 nan 8.360 nan 0.000 0.450 65 R N 1.078 121.587 120.500 0.015 0.000 2.070 65 R HA -0.208 4.132 4.340 -0.000 0.000 0.233 65 R C 2.298 178.608 176.300 0.017 0.000 1.137 65 R CA 1.755 57.866 56.100 0.019 0.000 0.945 65 R CB -0.080 30.229 30.300 0.015 0.000 0.845 65 R HN 0.177 nan 8.270 nan 0.000 0.430 66 Q N 0.130 119.936 119.800 0.010 0.000 2.152 66 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 66 Q C 2.081 178.083 176.000 0.003 0.000 0.985 66 Q CA 2.152 57.959 55.803 0.005 0.000 0.863 66 Q CB 0.018 28.757 28.738 0.003 0.000 0.904 66 Q HN 0.358 nan 8.270 nan 0.000 0.422 67 K N 0.195 120.598 120.400 0.006 0.000 2.025 67 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 67 K C 2.060 178.660 176.600 0.001 0.000 1.049 67 K CA 0.895 57.183 56.287 0.002 0.000 0.933 67 K CB 0.035 32.539 32.500 0.008 0.000 0.714 67 K HN 0.025 nan 8.250 nan 0.000 0.438 68 K N 0.953 121.367 120.400 0.024 0.000 2.044 68 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 68 K C 2.103 178.708 176.600 0.009 0.000 1.049 68 K CA 1.464 57.783 56.287 0.053 0.000 0.927 68 K CB -0.285 32.273 32.500 0.096 0.000 0.713 68 K HN 0.196 nan 8.250 nan 0.000 0.443 69 R N 0.298 120.806 120.500 0.012 0.000 2.148 69 R HA -0.017 4.323 4.340 -0.000 0.000 0.227 69 R C 2.290 178.571 176.300 -0.032 0.000 1.103 69 R CA 0.966 57.065 56.100 -0.002 0.000 0.983 69 R CB -0.254 30.051 30.300 0.009 0.000 0.874 69 R HN 0.188 nan 8.270 nan 0.000 0.451 70 A N 1.397 124.196 122.820 -0.034 0.000 2.014 70 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 70 A C 2.005 179.546 177.584 -0.072 0.000 1.163 70 A CA 1.199 53.211 52.037 -0.041 0.000 0.652 70 A CB -0.088 18.895 19.000 -0.027 0.000 0.808 70 A HN 0.109 nan 8.150 nan 0.000 0.449 71 K N -0.986 119.347 120.400 -0.112 0.000 2.459 71 K HA 0.216 4.536 4.320 -0.000 0.000 0.193 71 K C 0.930 177.344 176.600 -0.310 0.000 1.030 71 K CA 1.232 57.405 56.287 -0.190 0.000 1.026 71 K CB -0.175 32.203 32.500 -0.202 0.000 0.809 71 K HN 0.776 nan 8.250 nan 0.000 0.504 72 G N -0.040 108.617 108.800 -0.238 0.000 2.184 72 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.206 72 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.206 72 G C -0.453 174.372 174.900 -0.124 0.000 0.995 72 G CA 0.040 45.024 45.100 -0.194 0.000 0.651 72 G HN 0.394 nan 8.290 nan 0.000 0.511 73 H N -0.013 119.058 119.070 0.002 0.000 2.517 73 H HA 0.592 5.148 4.556 -0.000 0.000 0.346 73 H C 1.182 176.511 175.328 0.002 0.000 1.222 73 H CA 0.356 56.406 56.048 0.002 0.000 1.314 73 H CB 0.501 30.264 29.762 0.002 0.000 1.609 73 H HN 0.376 nan 8.280 nan 0.000 0.571 74 Q N -0.137 119.752 119.800 0.148 0.000 2.468 74 Q HA -0.197 4.143 4.340 -0.000 0.000 0.289 74 Q C -0.352 175.679 176.000 0.052 0.000 1.299 74 Q CA 0.707 56.553 55.803 0.072 0.000 0.838 74 Q CB -1.082 27.693 28.738 0.062 0.000 1.195 74 Q HN 0.574 nan 8.270 nan 0.000 0.456 75 K N -0.637 119.795 120.400 0.053 0.000 2.761 75 K HA 0.217 4.537 4.320 -0.000 0.000 0.196 75 K C 0.532 177.150 176.600 0.031 0.000 1.134 75 K CA 0.239 56.548 56.287 0.036 0.000 1.082 75 K CB 1.232 33.750 32.500 0.031 0.000 0.768 75 K HN 0.267 nan 8.250 nan 0.000 0.475 76 G N 0.238 109.056 108.800 0.030 0.000 2.599 76 G HA2 0.281 4.241 3.960 -0.000 0.000 0.264 76 G HA3 0.281 4.241 3.960 -0.000 0.000 0.264 76 G C 1.126 176.036 174.900 0.016 0.000 1.200 76 G CA 0.047 45.161 45.100 0.023 0.000 0.896 76 G HN 0.145 nan 8.290 nan 0.000 0.536 77 A N -0.085 122.743 122.820 0.013 0.000 1.997 77 A HA -0.045 4.275 4.320 -0.000 0.000 0.221 77 A C 2.437 180.026 177.584 0.008 0.000 1.172 77 A CA 2.382 54.425 52.037 0.010 0.000 0.645 77 A CB -0.765 18.240 19.000 0.008 0.000 0.813 77 A HN 1.187 nan 8.150 nan 0.000 0.454 78 G N -2.117 106.688 108.800 0.008 0.000 2.848 78 G HA2 0.180 4.140 3.960 -0.000 0.000 0.208 78 G HA3 0.180 4.140 3.960 -0.000 0.000 0.208 78 G C 1.161 176.065 174.900 0.007 0.000 1.152 78 G CA 0.960 46.064 45.100 0.006 0.000 0.789 78 G HN 0.475 nan 8.290 nan 0.000 0.531 79 S N -0.643 115.063 115.700 0.010 0.000 2.603 79 S HA 0.258 4.728 4.470 -0.000 0.000 0.232 79 S C 0.910 175.516 174.600 0.011 0.000 1.016 79 S CA -0.529 57.678 58.200 0.011 0.000 0.976 79 S CB 0.641 63.850 63.200 0.015 0.000 0.921 79 S HN 0.314 nan 8.310 nan 0.000 0.516 80 R N 0.915 121.420 120.500 0.010 0.000 2.404 80 R HA 0.443 4.783 4.340 -0.000 0.000 0.291 80 R C 0.466 176.770 176.300 0.007 0.000 1.025 80 R CA -0.258 55.847 56.100 0.009 0.000 0.991 80 R CB 0.709 31.015 30.300 0.009 0.000 1.053 80 R HN -0.118 nan 8.270 nan 0.000 0.479 81 K N 0.318 120.722 120.400 0.006 0.000 2.443 81 K HA 0.211 4.531 4.320 -0.000 0.000 0.200 81 K C 0.463 177.065 176.600 0.005 0.000 1.278 81 K CA 0.393 56.683 56.287 0.005 0.000 0.925 81 K CB 0.926 33.428 32.500 0.005 0.000 1.225 81 K HN 0.699 nan 8.250 nan 0.000 0.514 82 G N 0.606 109.409 108.800 0.005 0.000 2.477 82 G HA2 0.329 4.289 3.960 -0.000 0.000 0.304 82 G HA3 0.329 4.289 3.960 -0.000 0.000 0.304 82 G C -0.845 174.057 174.900 0.005 0.000 1.175 82 G CA -0.374 44.729 45.100 0.005 0.000 0.907 82 G HN 0.015 nan 8.290 nan 0.000 0.509 83 K N -0.163 120.240 120.400 0.004 0.000 2.286 83 K HA 0.377 4.697 4.320 -0.000 0.000 0.256 83 K C 1.562 178.166 176.600 0.005 0.000 0.999 83 K CA 0.667 56.956 56.287 0.004 0.000 0.908 83 K CB 0.680 33.181 32.500 0.002 0.000 0.981 83 K HN 0.400 nan 8.250 nan 0.000 0.500 84 A N 2.193 125.016 122.820 0.005 0.000 1.873 84 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 84 A C 2.068 179.657 177.584 0.008 0.000 1.193 84 A CA 2.265 54.307 52.037 0.007 0.000 0.629 84 A CB -1.554 17.450 19.000 0.007 0.000 0.826 84 A HN 0.874 nan 8.150 nan 0.000 0.447 85 G N -1.157 107.647 108.800 0.007 0.000 2.501 85 G HA2 0.054 4.014 3.960 -0.000 0.000 0.220 85 G HA3 0.054 4.014 3.960 -0.000 0.000 0.220 85 G C 1.475 176.381 174.900 0.009 0.000 1.114 85 G CA 1.394 46.498 45.100 0.008 0.000 0.757 85 G HN 0.840 nan 8.290 nan 0.000 0.559 86 A N 0.560 123.385 122.820 0.008 0.000 1.935 86 A HA 0.212 4.532 4.320 -0.000 0.000 0.214 86 A C 2.408 179.998 177.584 0.009 0.000 1.178 86 A CA 0.995 53.036 52.037 0.007 0.000 0.640 86 A CB -0.157 18.846 19.000 0.006 0.000 0.825 86 A HN 0.313 nan 8.150 nan 0.000 0.447 87 R N -1.030 119.475 120.500 0.009 0.000 2.115 87 R HA 0.028 4.368 4.340 -0.000 0.000 0.226 87 R C 0.884 177.191 176.300 0.011 0.000 1.100 87 R CA 1.152 57.257 56.100 0.009 0.000 0.980 87 R CB 0.055 30.361 30.300 0.009 0.000 0.875 87 R HN 0.604 nan 8.270 nan 0.000 0.445 88 Q N 0.798 120.606 119.800 0.013 0.000 2.275 88 Q HA 0.121 4.461 4.340 -0.000 0.000 0.266 88 Q C -1.463 174.550 176.000 0.021 0.000 1.002 88 Q CA -0.514 55.300 55.803 0.017 0.000 0.761 88 Q CB 1.352 30.101 28.738 0.018 0.000 1.255 88 Q HN 0.016 nan 8.270 nan 0.000 0.446 89 N N 2.305 121.019 118.700 0.024 0.000 2.416 89 N HA -0.049 4.691 4.740 -0.000 0.000 0.271 89 N C 0.872 176.407 175.510 0.043 0.000 1.245 89 N CA 0.689 53.756 53.050 0.029 0.000 0.940 89 N CB 1.035 39.539 38.487 0.029 0.000 1.175 89 N HN 0.804 nan 8.380 nan 0.000 0.483 90 S N 4.194 119.918 115.700 0.040 0.000 2.387 90 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 90 S C 1.707 176.364 174.600 0.095 0.000 1.035 90 S CA 0.836 59.069 58.200 0.056 0.000 1.014 90 S CB -0.109 63.109 63.200 0.030 0.000 0.836 90 S HN 0.593 nan 8.310 nan 0.000 0.466 91 K N 1.192 121.640 120.400 0.080 0.000 2.057 91 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 91 K C 2.292 178.995 176.600 0.173 0.000 1.050 91 K CA 1.680 58.042 56.287 0.125 0.000 0.935 91 K CB -0.426 32.119 32.500 0.076 0.000 0.715 91 K HN 0.623 nan 8.250 nan 0.000 0.439 92 E N 0.437 120.699 120.200 0.103 0.000 2.118 92 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 92 E C 1.577 178.218 176.600 0.069 0.000 0.992 92 E CA 1.646 58.092 56.400 0.075 0.000 0.804 92 E CB -0.031 29.696 29.700 0.046 0.000 0.741 92 E HN 0.279 nan 8.360 nan 0.000 0.458 93 D N -0.296 120.156 120.400 0.087 0.000 2.117 93 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 93 D C 1.587 177.944 176.300 0.095 0.000 0.982 93 D CA 1.083 55.127 54.000 0.074 0.000 0.828 93 D CB -0.291 40.556 40.800 0.079 0.000 0.967 93 D HN 0.391 nan 8.370 nan 0.000 0.464 94 W N 1.631 122.924 121.300 -0.012 0.000 2.388 94 W HA -0.118 4.542 4.660 -0.000 0.000 0.294 94 W C 1.345 177.854 176.519 -0.016 0.000 1.212 94 W CA 1.128 58.463 57.345 -0.017 0.000 1.271 94 W CB -0.119 29.328 29.460 -0.022 0.000 1.126 94 W HN 0.055 nan 8.180 nan 0.000 0.535 95 E N 0.391 120.502 120.200 -0.148 0.000 2.106 95 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 95 E C 2.389 178.830 176.600 -0.265 0.000 0.984 95 E CA 1.581 57.823 56.400 -0.263 0.000 0.806 95 E CB -0.472 29.209 29.700 -0.031 0.000 0.750 95 E HN 0.080 nan 8.360 nan 0.000 0.458 96 S N 0.653 116.261 115.700 -0.153 0.000 2.343 96 S HA -0.169 4.301 4.470 -0.000 0.000 0.219 96 S C 1.978 176.470 174.600 -0.179 0.000 1.033 96 S CA 1.143 59.269 58.200 -0.123 0.000 1.014 96 S CB -0.009 63.156 63.200 -0.060 0.000 0.915 96 S HN 0.136 nan 8.310 nan 0.000 0.435 97 R N 0.336 120.715 120.500 -0.201 0.000 2.082 97 R HA -0.044 4.296 4.340 -0.000 0.000 0.234 97 R C 2.306 178.401 176.300 -0.342 0.000 1.136 97 R CA 1.656 57.629 56.100 -0.212 0.000 0.935 97 R CB -0.660 29.557 30.300 -0.138 0.000 0.842 97 R HN 0.378 nan 8.270 nan 0.000 0.430 98 I N 1.369 121.535 120.570 -0.674 0.000 2.264 98 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 98 I C 2.138 178.009 176.117 -0.410 0.000 1.111 98 I CA 1.533 62.389 61.300 -0.740 0.000 1.382 98 I CB -0.459 36.704 38.000 -1.396 0.000 1.060 98 I HN 0.191 nan 8.210 nan 0.000 0.418 99 R N 0.062 120.364 120.500 -0.329 0.000 2.075 99 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 99 R C 2.335 178.563 176.300 -0.119 0.000 1.126 99 R CA 1.431 57.424 56.100 -0.179 0.000 0.963 99 R CB -0.344 29.876 30.300 -0.134 0.000 0.858 99 R HN 0.388 nan 8.270 nan 0.000 0.435 100 A N 1.207 123.953 122.820 -0.124 0.000 1.865 100 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 100 A C 2.055 179.597 177.584 -0.070 0.000 1.191 100 A CA 1.454 53.443 52.037 -0.080 0.000 0.623 100 A CB -0.562 18.392 19.000 -0.076 0.000 0.826 100 A HN 0.343 nan 8.150 nan 0.000 0.444 101 Q N -0.972 118.768 119.800 -0.099 0.000 2.135 101 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 101 Q C 2.336 178.308 176.000 -0.047 0.000 0.981 101 Q CA 1.645 57.400 55.803 -0.079 0.000 0.856 101 Q CB -0.160 28.530 28.738 -0.080 0.000 0.902 101 Q HN 0.620 nan 8.270 nan 0.000 0.425 102 R N -0.583 119.881 120.500 -0.059 0.000 2.119 102 R HA -0.026 4.314 4.340 -0.000 0.000 0.222 102 R C 2.248 178.618 176.300 0.116 0.000 1.088 102 R CA 1.366 57.491 56.100 0.042 0.000 0.984 102 R CB -0.012 30.300 30.300 0.020 0.000 0.884 102 R HN 0.166 nan 8.270 nan 0.000 0.447 103 T N 0.960 115.542 114.554 0.047 0.000 2.777 103 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 103 T C 1.619 176.350 174.700 0.052 0.000 1.040 103 T CA 1.306 63.435 62.100 0.048 0.000 1.141 103 T CB -0.053 68.822 68.868 0.011 0.000 0.868 103 T HN 0.055 nan 8.240 nan 0.000 0.444 104 K N 1.618 122.037 120.400 0.031 0.000 1.991 104 K HA 0.021 4.341 4.320 -0.000 0.000 0.212 104 K C 2.054 178.694 176.600 0.066 0.000 1.049 104 K CA 1.453 57.755 56.287 0.024 0.000 0.932 104 K CB -0.924 31.570 32.500 -0.010 0.000 0.717 104 K HN 0.289 nan 8.250 nan 0.000 0.441 105 L N 0.332 121.625 121.223 0.117 0.000 2.127 105 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 105 L C 2.758 179.812 176.870 0.306 0.000 1.089 105 L CA 1.536 56.522 54.840 0.242 0.000 0.757 105 L CB -0.464 41.779 42.059 0.306 0.000 0.899 105 L HN 0.287 nan 8.230 nan 0.000 0.434 106 R N 0.548 121.194 120.500 0.244 0.000 2.092 106 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 106 R C 2.083 178.377 176.300 -0.010 0.000 1.119 106 R CA 1.390 57.547 56.100 0.095 0.000 0.970 106 R CB 0.022 30.387 30.300 0.107 0.000 0.864 106 R HN 0.449 nan 8.270 nan 0.000 0.440 107 E N 0.535 120.747 120.200 0.019 0.000 2.046 107 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 107 E C 2.096 178.688 176.600 -0.014 0.000 0.982 107 E CA 1.148 57.545 56.400 -0.005 0.000 0.800 107 E CB -0.111 29.590 29.700 0.002 0.000 0.756 107 E HN 0.339 nan 8.360 nan 0.000 0.449 108 L N 0.819 122.047 121.223 0.009 0.000 2.187 108 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 108 L C 2.729 179.590 176.870 -0.016 0.000 1.100 108 L CA 0.980 55.825 54.840 0.008 0.000 0.765 108 L CB -0.421 41.660 42.059 0.037 0.000 0.904 108 L HN 0.110 nan 8.230 nan 0.000 0.437 109 R N 0.338 120.802 120.500 -0.060 0.000 2.057 109 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 109 R C 1.922 178.147 176.300 -0.125 0.000 1.136 109 R CA 1.689 57.701 56.100 -0.148 0.000 0.952 109 R CB -0.045 29.996 30.300 -0.432 0.000 0.848 109 R HN 0.315 nan 8.270 nan 0.000 0.430 110 D N 0.450 120.778 120.400 -0.120 0.000 2.117 110 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 110 D C 1.610 177.876 176.300 -0.057 0.000 0.987 110 D CA 1.211 55.158 54.000 -0.087 0.000 0.829 110 D CB -0.328 40.428 40.800 -0.074 0.000 0.961 110 D HN 0.466 nan 8.370 nan 0.000 0.460 111 E N 0.278 120.451 120.200 -0.045 0.000 2.267 111 E HA -0.153 4.197 4.350 -0.000 0.000 0.197 111 E C 1.269 177.853 176.600 -0.026 0.000 0.998 111 E CA 1.166 57.548 56.400 -0.029 0.000 0.830 111 E CB -0.047 29.641 29.700 -0.021 0.000 0.751 111 E HN 0.343 nan 8.360 nan 0.000 0.491 112 G N -0.755 108.025 108.800 -0.032 0.000 2.234 112 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.235 112 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.235 112 G C 1.092 175.984 174.900 -0.014 0.000 0.997 112 G CA 0.599 45.684 45.100 -0.025 0.000 0.623 112 G HN 0.349 nan 8.290 nan 0.000 0.514 113 T N 0.711 115.260 114.554 -0.009 0.000 2.849 113 T HA 0.169 4.519 4.350 -0.000 0.000 0.270 113 T C 1.011 175.718 174.700 0.012 0.000 1.066 113 T CA 1.308 63.409 62.100 0.001 0.000 1.130 113 T CB 0.003 68.873 68.868 0.002 0.000 0.864 113 T HN 0.422 nan 8.240 nan 0.000 0.481 114 L N 1.301 122.534 121.223 0.018 0.000 2.365 114 L HA 0.439 4.779 4.340 -0.000 0.000 0.273 114 L C 0.159 177.050 176.870 0.035 0.000 1.000 114 L CA -0.991 53.877 54.840 0.046 0.000 0.819 114 L CB 2.034 44.153 42.059 0.099 0.000 1.284 114 L HN 0.032 nan 8.230 nan 0.000 0.418 115 S N -0.284 115.445 115.700 0.049 0.000 2.565 115 S HA 0.096 4.566 4.470 -0.000 0.000 0.274 115 S C 1.168 175.812 174.600 0.074 0.000 1.309 115 S CA -0.179 58.044 58.200 0.039 0.000 1.043 115 S CB 1.498 64.720 63.200 0.037 0.000 0.939 115 S HN 0.745 nan 8.310 nan 0.000 0.504 116 S N 1.988 117.713 115.700 0.042 0.000 2.484 116 S HA -0.204 4.266 4.470 -0.000 0.000 0.250 116 S C 1.693 176.386 174.600 0.156 0.000 0.995 116 S CA 1.255 59.504 58.200 0.082 0.000 0.967 116 S CB -1.108 62.104 63.200 0.020 0.000 0.752 116 S HN 1.094 nan 8.310 nan 0.000 0.517 117 S N 1.176 116.943 115.700 0.112 0.000 2.441 117 S HA 0.037 4.507 4.470 -0.000 0.000 0.224 117 S C 1.928 176.597 174.600 0.115 0.000 1.043 117 S CA 0.101 58.361 58.200 0.099 0.000 0.948 117 S CB -0.458 62.781 63.200 0.066 0.000 0.810 117 S HN 0.622 nan 8.310 nan 0.000 0.504 118 Q N 0.102 119.977 119.800 0.124 0.000 2.049 118 Q HA -0.068 4.272 4.340 -0.000 0.000 0.198 118 Q C 2.000 178.101 176.000 0.168 0.000 0.971 118 Q CA 1.615 57.495 55.803 0.127 0.000 0.833 118 Q CB -0.571 28.232 28.738 0.108 0.000 0.896 118 Q HN 0.727 nan 8.270 nan 0.000 0.434 119 Y N 2.024 122.362 120.300 0.063 0.000 2.081 119 Y HA -0.351 4.199 4.550 -0.000 0.000 0.280 119 Y C 2.492 178.462 175.900 0.117 0.000 1.163 119 Y CA 2.122 60.269 58.100 0.077 0.000 1.135 119 Y CB -0.199 38.283 38.460 0.036 0.000 0.970 119 Y HN -0.086 nan 8.280 nan 0.000 0.498 120 R N 1.184 121.701 120.500 0.028 0.000 2.096 120 R HA -0.220 4.120 4.340 -0.000 0.000 0.240 120 R C 2.229 178.528 176.300 -0.000 0.000 1.139 120 R CA 2.220 58.279 56.100 -0.068 0.000 0.952 120 R CB -1.221 29.110 30.300 0.053 0.000 0.854 120 R HN 0.664 nan 8.270 nan 0.000 0.436 121 D N -0.448 119.989 120.400 0.060 0.000 2.097 121 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 121 D C 1.879 178.252 176.300 0.120 0.000 0.989 121 D CA 1.550 55.605 54.000 0.093 0.000 0.827 121 D CB 0.081 40.949 40.800 0.114 0.000 0.966 121 D HN 0.308 nan 8.370 nan 0.000 0.456 122 L N -0.254 121.047 121.223 0.131 0.000 2.027 122 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 122 L C 2.640 179.604 176.870 0.158 0.000 1.074 122 L CA 0.955 55.909 54.840 0.189 0.000 0.745 122 L CB -0.743 41.391 42.059 0.126 0.000 0.898 122 L HN 0.126 nan 8.230 nan 0.000 0.433 123 Y N 1.475 121.678 120.300 -0.161 0.000 2.053 123 Y HA -0.384 4.166 4.550 -0.000 0.000 0.277 123 Y C 2.350 178.210 175.900 -0.066 0.000 1.159 123 Y CA 2.165 60.135 58.100 -0.216 0.000 1.125 123 Y CB -0.262 37.877 38.460 -0.535 0.000 0.969 123 Y HN 0.220 nan 8.280 nan 0.000 0.492 124 D N -0.052 120.441 120.400 0.154 0.000 2.158 124 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 124 D C 2.016 178.315 176.300 -0.002 0.000 0.995 124 D CA 1.610 55.661 54.000 0.084 0.000 0.846 124 D CB -0.217 40.636 40.800 0.089 0.000 0.941 124 D HN 0.429 nan 8.370 nan 0.000 0.456 125 K N 0.102 120.505 120.400 0.006 0.000 2.103 125 K HA 0.044 4.364 4.320 -0.000 0.000 0.204 125 K C 2.072 178.541 176.600 -0.219 0.000 1.052 125 K CA 0.871 57.089 56.287 -0.117 0.000 0.945 125 K CB 0.036 32.468 32.500 -0.113 0.000 0.722 125 K HN 0.037 nan 8.250 nan 0.000 0.443 126 A N 1.147 123.964 122.820 -0.005 0.000 1.855 126 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 126 A C 2.405 179.983 177.584 -0.010 0.000 1.191 126 A CA 1.840 53.904 52.037 0.046 0.000 0.613 126 A CB -1.273 17.798 19.000 0.119 0.000 0.829 126 A HN 0.402 nan 8.150 nan 0.000 0.442 127 G N -0.768 107.977 108.800 -0.091 0.000 2.479 127 G HA2 0.028 3.988 3.960 -0.000 0.000 0.220 127 G HA3 0.028 3.988 3.960 -0.000 0.000 0.220 127 G C 1.245 176.193 174.900 0.081 0.000 1.115 127 G CA 1.171 46.282 45.100 0.019 0.000 0.757 127 G HN 0.809 nan 8.290 nan 0.000 0.560 128 G N -0.553 108.235 108.800 -0.021 0.000 2.985 128 G HA2 0.390 4.350 3.960 -0.000 0.000 0.209 128 G HA3 0.390 4.350 3.960 -0.000 0.000 0.209 128 G C 1.111 175.953 174.900 -0.095 0.000 1.165 128 G CA 0.402 45.459 45.100 -0.071 0.000 0.776 128 G HN 1.315 nan 8.290 nan 0.000 0.541 129 G N 0.438 109.229 108.800 -0.014 0.000 2.272 129 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.280 129 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.280 129 G C 0.741 175.531 174.900 -0.183 0.000 1.067 129 G CA 0.362 45.468 45.100 0.009 0.000 0.902 129 G HN 0.385 nan 8.290 nan 0.000 0.500 130 E N -1.112 118.811 120.200 -0.463 0.000 2.385 130 E HA 0.155 4.505 4.350 -0.000 0.000 0.194 130 E C 0.519 176.610 176.600 -0.848 0.000 1.013 130 E CA 0.548 56.494 56.400 -0.758 0.000 0.866 130 E CB 0.181 29.194 29.700 -1.147 0.000 0.832 130 E HN 0.647 nan 8.360 nan 0.000 0.500 131 F N 0.881 120.786 119.950 -0.074 0.000 2.449 131 F HA 0.267 4.794 4.527 -0.000 0.000 0.342 131 F C 1.083 176.872 175.800 -0.018 0.000 1.127 131 F CA -1.012 56.949 58.000 -0.065 0.000 0.975 131 F CB 1.442 40.391 39.000 -0.085 0.000 1.146 131 F HN -0.305 nan 8.300 nan 0.000 0.444 132 D N 0.925 121.413 120.400 0.146 0.000 2.264 132 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 132 D C 0.691 177.043 176.300 0.087 0.000 0.966 132 D CA 1.146 55.205 54.000 0.098 0.000 0.864 132 D CB 0.200 41.042 40.800 0.070 0.000 0.933 132 D HN 0.505 nan 8.370 nan 0.000 0.499 133 S N -2.455 113.303 115.700 0.096 0.000 2.643 133 S HA 0.208 4.678 4.470 -0.000 0.000 0.266 133 S C 0.676 175.290 174.600 0.024 0.000 1.130 133 S CA -0.694 57.533 58.200 0.044 0.000 0.817 133 S CB 1.150 64.368 63.200 0.030 0.000 1.107 133 S HN -0.210 nan 8.310 nan 0.000 0.471 134 V N 1.591 121.499 119.914 -0.011 0.000 2.255 134 V HA -0.153 3.967 4.120 -0.000 0.000 0.247 134 V C 3.144 179.216 176.094 -0.037 0.000 1.051 134 V CA 2.851 65.128 62.300 -0.038 0.000 1.018 134 V CB -1.729 30.072 31.823 -0.036 0.000 0.641 134 V HN 1.073 nan 8.190 nan 0.000 0.445 135 A N -0.090 122.723 122.820 -0.012 0.000 1.903 135 A HA -0.373 3.947 4.320 -0.000 0.000 0.219 135 A C 2.042 179.631 177.584 0.008 0.000 1.191 135 A CA 2.581 54.616 52.037 -0.003 0.000 0.638 135 A CB -0.914 18.091 19.000 0.008 0.000 0.823 135 A HN 0.595 nan 8.150 nan 0.000 0.451 136 D N -1.052 119.367 120.400 0.032 0.000 2.149 136 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 136 D C 1.766 178.096 176.300 0.050 0.000 0.990 136 D CA 1.256 55.303 54.000 0.077 0.000 0.839 136 D CB -0.147 40.728 40.800 0.124 0.000 0.948 136 D HN 0.308 nan 8.370 nan 0.000 0.460 137 L N 0.954 122.122 121.223 -0.091 0.000 1.976 137 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 137 L C 1.910 178.660 176.870 -0.200 0.000 1.071 137 L CA 1.825 56.410 54.840 -0.425 0.000 0.746 137 L CB -0.749 41.004 42.059 -0.510 0.000 0.890 137 L HN 0.032 nan 8.230 nan 0.000 0.432 138 E N -0.556 119.581 120.200 -0.106 0.000 2.070 138 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 138 E C 2.288 178.882 176.600 -0.009 0.000 1.004 138 E CA 1.664 58.034 56.400 -0.051 0.000 0.805 138 E CB -0.210 29.471 29.700 -0.033 0.000 0.744 138 E HN 0.466 nan 8.360 nan 0.000 0.451 139 R N -0.128 120.383 120.500 0.019 0.000 2.094 139 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 139 R C 2.420 178.768 176.300 0.081 0.000 1.137 139 R CA 1.820 57.948 56.100 0.048 0.000 0.943 139 R CB -0.619 29.722 30.300 0.069 0.000 0.850 139 R HN 0.308 nan 8.270 nan 0.000 0.433 140 Y N 1.471 121.763 120.300 -0.012 0.000 2.207 140 Y HA -0.189 4.361 4.550 -0.000 0.000 0.287 140 Y C 2.027 177.923 175.900 -0.007 0.000 1.156 140 Y CA 1.369 59.485 58.100 0.026 0.000 1.182 140 Y CB -0.207 38.315 38.460 0.102 0.000 0.979 140 Y HN 0.002 nan 8.280 nan 0.000 0.521 141 I N 0.215 120.802 120.570 0.027 0.000 2.208 141 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 141 I C 0.700 176.753 176.117 -0.107 0.000 1.097 141 I CA 1.561 62.830 61.300 -0.052 0.000 1.363 141 I CB -0.445 37.543 38.000 -0.020 0.000 1.051 141 I HN 0.178 nan 8.210 nan 0.000 0.413 142 D N 2.275 122.630 120.400 -0.075 0.000 2.841 142 D HA 0.344 4.984 4.640 -0.000 0.000 0.244 142 D C 0.703 176.945 176.300 -0.096 0.000 1.228 142 D CA 0.647 54.606 54.000 -0.067 0.000 0.872 142 D CB -0.504 40.275 40.800 -0.035 0.000 1.082 142 D HN 0.356 nan 8.370 nan 0.000 0.457 143 A N 0.000 122.717 122.820 -0.172 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.919 52.037 -0.197 0.000 0.836 143 A CB 0.000 18.932 19.000 -0.113 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486