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 3ccs_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 0.000 174.705 174.700 0.008 0.000 1.109 1 T CA 0.000 62.100 62.100 0.000 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 2 D N 2.772 123.180 120.400 0.013 0.000 2.420 2 D HA 0.413 5.053 4.640 -0.000 0.000 0.255 2 D C 0.568 176.893 176.300 0.042 0.000 1.185 2 D CA -0.845 53.168 54.000 0.022 0.000 0.904 2 D CB 0.745 41.553 40.800 0.014 0.000 1.102 2 D HN 0.598 nan 8.370 nan 0.000 0.534 3 L N 2.383 123.651 121.223 0.074 0.000 2.629 3 L HA 0.091 4.431 4.340 -0.000 0.000 0.230 3 L C 2.126 179.095 176.870 0.166 0.000 1.151 3 L CA 0.025 54.958 54.840 0.156 0.000 0.924 3 L CB -0.202 42.030 42.059 0.288 0.000 1.137 3 L HN 0.315 nan 8.230 nan 0.000 0.457 4 S N 0.566 116.308 115.700 0.070 0.000 2.383 4 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 4 S C 2.203 176.834 174.600 0.051 0.000 1.030 4 S CA 1.014 59.233 58.200 0.031 0.000 1.002 4 S CB -0.251 62.953 63.200 0.007 0.000 0.829 4 S HN 0.407 nan 8.310 nan 0.000 0.467 5 A N 1.680 124.537 122.820 0.061 0.000 1.877 5 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 5 A C 2.322 179.960 177.584 0.090 0.000 1.186 5 A CA 1.706 53.777 52.037 0.057 0.000 0.620 5 A CB -0.961 18.064 19.000 0.041 0.000 0.822 5 A HN 0.529 nan 8.150 nan 0.000 0.443 6 Q N -0.044 119.839 119.800 0.139 0.000 2.124 6 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 6 Q C 2.027 178.239 176.000 0.353 0.000 0.977 6 Q CA 1.463 57.384 55.803 0.197 0.000 0.850 6 Q CB -0.141 28.684 28.738 0.146 0.000 0.901 6 Q HN 0.436 nan 8.270 nan 0.000 0.429 7 K N 0.285 120.876 120.400 0.318 0.000 2.103 7 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 7 K C 1.981 178.620 176.600 0.064 0.000 1.048 7 K CA 1.142 57.472 56.287 0.071 0.000 0.930 7 K CB -0.163 32.234 32.500 -0.172 0.000 0.716 7 K HN 0.210 nan 8.250 nan 0.000 0.444 8 R N 0.817 121.357 120.500 0.065 0.000 2.066 8 R HA -0.030 4.310 4.340 -0.000 0.000 0.232 8 R C 2.408 178.744 176.300 0.061 0.000 1.131 8 R CA 0.883 57.010 56.100 0.044 0.000 0.955 8 R CB -0.169 30.151 30.300 0.034 0.000 0.851 8 R HN 0.073 nan 8.270 nan 0.000 0.432 9 L N 0.336 121.608 121.223 0.081 0.000 2.056 9 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 9 L C 2.754 179.678 176.870 0.089 0.000 1.078 9 L CA 1.219 56.102 54.840 0.072 0.000 0.749 9 L CB -0.572 41.524 42.059 0.061 0.000 0.901 9 L HN 0.319 nan 8.230 nan 0.000 0.433 10 A N 0.208 123.116 122.820 0.147 0.000 1.902 10 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 10 A C 2.450 180.107 177.584 0.121 0.000 1.181 10 A CA 1.719 53.860 52.037 0.173 0.000 0.623 10 A CB -0.672 18.543 19.000 0.359 0.000 0.818 10 A HN 0.401 nan 8.150 nan 0.000 0.443 11 A N -0.920 121.955 122.820 0.092 0.000 2.172 11 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 11 A C 1.701 179.312 177.584 0.046 0.000 1.154 11 A CA 1.914 53.985 52.037 0.056 0.000 0.701 11 A CB -0.417 18.601 19.000 0.030 0.000 0.789 11 A HN 0.555 nan 8.150 nan 0.000 0.465 12 D N -1.621 118.807 120.400 0.048 0.000 2.323 12 D HA -0.028 4.612 4.640 -0.000 0.000 0.218 12 D C 1.786 178.108 176.300 0.036 0.000 0.973 12 D CA 1.056 55.077 54.000 0.036 0.000 0.890 12 D CB 0.111 40.931 40.800 0.032 0.000 1.011 12 D HN 0.052 nan 8.370 nan 0.000 0.499 13 V N 0.378 120.318 119.914 0.045 0.000 2.283 13 V HA -0.078 4.042 4.120 -0.000 0.000 0.243 13 V C 2.114 178.234 176.094 0.043 0.000 1.039 13 V CA 1.352 63.676 62.300 0.041 0.000 1.016 13 V CB -0.366 31.482 31.823 0.043 0.000 0.650 13 V HN 0.257 nan 8.190 nan 0.000 0.449 14 L N 0.106 121.363 121.223 0.056 0.000 2.549 14 L HA 0.022 4.362 4.340 -0.000 0.000 0.229 14 L C 1.108 178.003 176.870 0.042 0.000 1.158 14 L CA 1.264 56.136 54.840 0.055 0.000 0.842 14 L CB -0.875 41.229 42.059 0.075 0.000 0.952 14 L HN 0.595 nan 8.230 nan 0.000 0.452 15 D N 0.015 120.437 120.400 0.037 0.000 2.803 15 D HA -0.172 4.468 4.640 -0.000 0.000 0.233 15 D C -0.886 175.430 176.300 0.027 0.000 1.182 15 D CA 0.230 54.246 54.000 0.028 0.000 0.726 15 D CB -0.275 40.538 40.800 0.023 0.000 0.987 15 D HN -0.049 nan 8.370 nan 0.000 0.412 16 V N 0.444 120.376 119.914 0.030 0.000 3.048 16 V HA 0.709 4.829 4.120 -0.000 0.000 0.303 16 V C 1.071 177.178 176.094 0.021 0.000 1.214 16 V CA -0.515 61.800 62.300 0.026 0.000 0.984 16 V CB 2.143 33.986 31.823 0.033 0.000 1.054 16 V HN 0.392 nan 8.190 nan 0.000 0.430 17 G N 1.674 110.482 108.800 0.014 0.000 2.321 17 G HA2 0.099 4.059 3.960 -0.000 0.000 0.237 17 G HA3 0.099 4.059 3.960 -0.000 0.000 0.237 17 G C 0.711 175.612 174.900 0.002 0.000 1.282 17 G CA 0.120 45.225 45.100 0.007 0.000 0.886 17 G HN 0.898 nan 8.290 nan 0.000 0.528 18 K N 1.548 121.944 120.400 -0.007 0.000 2.144 18 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 18 K C 2.038 178.612 176.600 -0.044 0.000 1.047 18 K CA 1.725 57.996 56.287 -0.027 0.000 0.927 18 K CB 0.023 32.505 32.500 -0.032 0.000 0.716 18 K HN 0.519 nan 8.250 nan 0.000 0.454 19 N N 0.285 118.969 118.700 -0.027 0.000 2.512 19 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 19 N C 1.200 176.704 175.510 -0.009 0.000 1.073 19 N CA 0.760 53.794 53.050 -0.025 0.000 0.911 19 N CB 0.159 38.637 38.487 -0.015 0.000 0.964 19 N HN 0.240 nan 8.380 nan 0.000 0.447 20 R N 0.382 120.885 120.500 0.004 0.000 2.308 20 R HA 0.102 4.442 4.340 -0.000 0.000 0.202 20 R C 0.667 177.002 176.300 0.059 0.000 0.898 20 R CA -0.117 56.000 56.100 0.029 0.000 1.046 20 R CB 0.510 30.825 30.300 0.026 0.000 1.026 20 R HN -0.030 nan 8.270 nan 0.000 0.512 21 V N 0.302 120.236 119.914 0.033 0.000 2.572 21 V HA 0.112 4.232 4.120 -0.000 0.000 0.291 21 V C -0.927 175.217 176.094 0.083 0.000 1.039 21 V CA -0.440 61.904 62.300 0.073 0.000 1.055 21 V CB 0.608 32.454 31.823 0.038 0.000 0.969 21 V HN 0.299 nan 8.190 nan 0.000 0.482 22 W N 7.464 128.778 121.300 0.023 0.000 2.529 22 W HA 0.712 5.372 4.660 0.000 0.000 0.321 22 W C -1.551 175.161 176.519 0.321 0.000 1.047 22 W CA -1.162 56.220 57.345 0.062 0.000 1.216 22 W CB 1.710 31.206 29.460 0.061 0.000 1.357 22 W HN 0.517 nan 8.180 nan 0.000 0.489 23 F N 5.524 125.139 119.950 -0.558 0.000 2.444 23 F HA 0.195 4.722 4.527 -0.000 0.000 0.342 23 F C 0.447 175.467 175.800 -1.301 0.000 1.121 23 F CA -1.838 55.783 58.000 -0.632 0.000 0.997 23 F CB 0.932 39.725 39.000 -0.346 0.000 1.130 23 F HN 0.315 nan 8.300 nan 0.000 0.454 24 N N 5.699 123.746 118.700 -1.089 0.000 2.434 24 N HA 0.059 4.799 4.740 -0.000 0.000 0.268 24 N C -1.795 173.461 175.510 -0.424 0.000 1.256 24 N CA -1.349 51.121 53.050 -0.966 0.000 0.914 24 N CB 1.085 39.417 38.487 -0.259 0.000 1.088 24 N HN 0.197 nan 8.380 nan 0.000 0.478 25 P HA -0.158 nan 4.420 nan 0.000 0.216 25 P C 0.321 177.569 177.300 -0.086 0.000 1.157 25 P CA 1.521 64.531 63.100 -0.149 0.000 0.880 25 P CB 0.196 31.851 31.700 -0.075 0.000 0.791 26 E N -1.005 119.164 120.200 -0.051 0.000 2.515 26 E HA -0.081 4.269 4.350 -0.000 0.000 0.201 26 E C 0.995 177.573 176.600 -0.038 0.000 1.071 26 E CA 0.429 56.814 56.400 -0.024 0.000 0.880 26 E CB -0.208 29.498 29.700 0.010 0.000 0.828 26 E HN 0.294 nan 8.360 nan 0.000 0.540 27 R N 0.052 120.508 120.500 -0.072 0.000 2.659 27 R HA 0.150 4.490 4.340 -0.000 0.000 0.418 27 R C 1.032 177.267 176.300 -0.108 0.000 1.076 27 R CA -0.076 55.975 56.100 -0.080 0.000 1.093 27 R CB 0.418 30.670 30.300 -0.079 0.000 1.400 27 R HN 0.143 nan 8.270 nan 0.000 0.583 28 Q N 0.234 119.980 119.800 -0.090 0.000 2.030 28 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 28 Q C 2.115 178.070 176.000 -0.075 0.000 0.986 28 Q CA 2.005 57.761 55.803 -0.079 0.000 0.843 28 Q CB -0.185 28.526 28.738 -0.045 0.000 0.904 28 Q HN 0.476 nan 8.270 nan 0.000 0.420 29 G N 1.176 109.942 108.800 -0.056 0.000 2.469 29 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 29 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 29 G C 0.945 175.810 174.900 -0.059 0.000 1.136 29 G CA 1.286 46.358 45.100 -0.048 0.000 0.759 29 G HN 0.280 nan 8.290 nan 0.000 0.562 30 D N 0.413 120.769 120.400 -0.072 0.000 2.183 30 D HA -0.022 4.618 4.640 -0.000 0.000 0.203 30 D C 2.546 178.779 176.300 -0.112 0.000 0.969 30 D CA 0.452 54.405 54.000 -0.079 0.000 0.842 30 D CB 0.001 40.757 40.800 -0.074 0.000 0.957 30 D HN 0.398 nan 8.370 nan 0.000 0.484 31 I N 1.162 121.636 120.570 -0.159 0.000 2.500 31 I HA -0.139 4.031 4.170 -0.000 0.000 0.252 31 I C 2.518 178.540 176.117 -0.157 0.000 1.142 31 I CA 0.443 61.598 61.300 -0.240 0.000 1.451 31 I CB -0.139 37.607 38.000 -0.423 0.000 1.093 31 I HN -0.115 nan 8.210 nan 0.000 0.430 32 A N 0.776 123.538 122.820 -0.097 0.000 1.902 32 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 32 A C 1.898 179.455 177.584 -0.046 0.000 1.181 32 A CA 1.895 53.901 52.037 -0.052 0.000 0.623 32 A CB -0.505 18.474 19.000 -0.035 0.000 0.818 32 A HN 0.338 nan 8.150 nan 0.000 0.443 33 D N 0.366 120.735 120.400 -0.052 0.000 2.312 33 D HA 0.082 4.722 4.640 -0.000 0.000 0.211 33 D C 1.009 177.282 176.300 -0.044 0.000 0.964 33 D CA 0.972 54.948 54.000 -0.041 0.000 0.877 33 D CB -0.385 40.392 40.800 -0.038 0.000 0.924 33 D HN 0.397 nan 8.370 nan 0.000 0.515 34 A N 1.471 124.253 122.820 -0.064 0.000 2.541 34 A HA 0.053 4.373 4.320 -0.000 0.000 0.293 34 A C 1.295 178.855 177.584 -0.040 0.000 1.307 34 A CA -0.082 51.917 52.037 -0.063 0.000 0.978 34 A CB -0.319 18.618 19.000 -0.104 0.000 1.111 34 A HN -0.009 nan 8.150 nan 0.000 0.535 35 I N 1.928 122.482 120.570 -0.026 0.000 2.385 35 I HA -0.025 4.145 4.170 -0.000 0.000 0.244 35 I C 1.861 177.973 176.117 -0.008 0.000 1.089 35 I CA 1.843 63.135 61.300 -0.014 0.000 1.410 35 I CB -1.423 36.571 38.000 -0.011 0.000 1.117 35 I HN 0.683 nan 8.210 nan 0.000 0.429 36 T N -1.359 113.189 114.554 -0.010 0.000 2.897 36 T HA 0.317 4.667 4.350 -0.000 0.000 0.278 36 T C 1.236 175.934 174.700 -0.003 0.000 0.981 36 T CA -0.510 61.588 62.100 -0.004 0.000 0.973 36 T CB 1.732 70.598 68.868 -0.003 0.000 1.092 36 T HN 0.048 nan 8.240 nan 0.000 0.543 37 R N -0.144 120.358 120.500 0.004 0.000 2.115 37 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 37 R C 2.338 178.640 176.300 0.003 0.000 1.111 37 R CA 1.315 57.420 56.100 0.008 0.000 0.976 37 R CB -0.312 29.995 30.300 0.012 0.000 0.870 37 R HN 0.715 nan 8.270 nan 0.000 0.445 38 E N 1.015 121.215 120.200 -0.000 0.000 2.077 38 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 38 E C 1.248 177.843 176.600 -0.008 0.000 0.989 38 E CA 1.504 57.903 56.400 -0.002 0.000 0.800 38 E CB -0.107 29.592 29.700 -0.003 0.000 0.746 38 E HN 0.167 nan 8.360 nan 0.000 0.452 39 D N -0.591 119.801 120.400 -0.014 0.000 2.149 39 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 39 D C 1.966 178.244 176.300 -0.036 0.000 0.990 39 D CA 1.170 55.154 54.000 -0.026 0.000 0.839 39 D CB -0.261 40.520 40.800 -0.032 0.000 0.948 39 D HN 0.121 nan 8.370 nan 0.000 0.460 40 V N 0.914 120.811 119.914 -0.028 0.000 2.358 40 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 40 V C 2.452 178.540 176.094 -0.011 0.000 1.047 40 V CA 1.457 63.739 62.300 -0.030 0.000 1.035 40 V CB -0.360 31.462 31.823 -0.002 0.000 0.658 40 V HN 0.133 nan 8.190 nan 0.000 0.452 41 R N -0.072 120.429 120.500 0.001 0.000 2.091 41 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 41 R C 2.375 178.677 176.300 0.004 0.000 1.136 41 R CA 1.887 57.992 56.100 0.009 0.000 0.959 41 R CB -0.325 29.980 30.300 0.009 0.000 0.856 41 R HN 0.645 nan 8.270 nan 0.000 0.437 42 E N 1.031 121.228 120.200 -0.005 0.000 2.051 42 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 42 E C 1.918 178.513 176.600 -0.010 0.000 0.991 42 E CA 0.975 57.370 56.400 -0.007 0.000 0.799 42 E CB -0.001 29.691 29.700 -0.013 0.000 0.748 42 E HN 0.263 nan 8.360 nan 0.000 0.449 43 L N 0.122 121.330 121.223 -0.025 0.000 2.201 43 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 43 L C 2.337 179.207 176.870 0.000 0.000 1.105 43 L CA 0.260 55.080 54.840 -0.034 0.000 0.775 43 L CB -0.021 41.983 42.059 -0.092 0.000 0.913 43 L HN 0.127 nan 8.230 nan 0.000 0.440 44 V N -0.408 119.515 119.914 0.015 0.000 2.379 44 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 44 V C 1.998 178.119 176.094 0.044 0.000 1.044 44 V CA 1.719 64.048 62.300 0.047 0.000 1.036 44 V CB -0.375 31.477 31.823 0.049 0.000 0.664 44 V HN 0.421 nan 8.190 nan 0.000 0.453 45 D N -0.050 120.366 120.400 0.027 0.000 2.144 45 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 45 D C 2.142 178.457 176.300 0.025 0.000 0.978 45 D CA 1.014 55.028 54.000 0.023 0.000 0.833 45 D CB -0.165 40.643 40.800 0.014 0.000 0.961 45 D HN 0.536 nan 8.370 nan 0.000 0.470 46 E N -0.230 119.984 120.200 0.023 0.000 2.338 46 E HA 0.022 4.372 4.350 -0.000 0.000 0.197 46 E C 1.326 177.954 176.600 0.048 0.000 1.007 46 E CA 0.611 57.027 56.400 0.026 0.000 0.849 46 E CB 0.112 29.820 29.700 0.015 0.000 0.774 46 E HN 0.341 nan 8.360 nan 0.000 0.506 47 G N 0.403 109.243 108.800 0.066 0.000 2.175 47 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.244 47 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.244 47 G C 1.067 176.086 174.900 0.199 0.000 0.982 47 G CA 0.367 45.529 45.100 0.104 0.000 0.641 47 G HN 0.427 nan 8.290 nan 0.000 0.527 48 A N -0.575 122.334 122.820 0.148 0.000 2.015 48 A HA 0.510 4.830 4.320 -0.000 0.000 0.219 48 A C 1.143 178.834 177.584 0.178 0.000 1.163 48 A CA 1.304 53.426 52.037 0.142 0.000 0.646 48 A CB 0.003 19.002 19.000 -0.001 0.000 0.806 48 A HN 0.793 nan 8.150 nan 0.000 0.448 49 I N 0.123 120.804 120.570 0.184 0.000 2.410 49 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 49 I C -0.672 175.643 176.117 0.330 0.000 1.009 49 I CA -0.254 61.201 61.300 0.259 0.000 1.111 49 I CB 1.644 39.700 38.000 0.093 0.000 1.262 49 I HN 0.309 nan 8.210 nan 0.000 0.443 50 Q N 3.903 123.991 119.800 0.481 0.000 2.484 50 Q HA 0.786 5.126 4.340 -0.000 0.000 0.285 50 Q C -0.978 175.162 176.000 0.234 0.000 1.097 50 Q CA -0.989 54.979 55.803 0.275 0.000 0.802 50 Q CB 2.959 31.770 28.738 0.121 0.000 1.444 50 Q HN 0.728 nan 8.270 nan 0.000 0.429 51 A N 1.482 124.370 122.820 0.112 0.000 2.271 51 A HA 0.494 4.814 4.320 -0.000 0.000 0.317 51 A C -0.726 176.876 177.584 0.029 0.000 1.245 51 A CA -0.472 51.615 52.037 0.083 0.000 0.857 51 A CB 0.689 19.724 19.000 0.059 0.000 1.175 51 A HN 0.567 nan 8.150 nan 0.000 0.512 52 K N 1.479 121.900 120.400 0.035 0.000 2.276 52 K HA 0.175 4.495 4.320 -0.000 0.000 0.259 52 K C -0.595 176.000 176.600 -0.008 0.000 1.001 52 K CA -0.032 56.251 56.287 -0.006 0.000 0.927 52 K CB 0.407 32.917 32.500 0.017 0.000 0.969 52 K HN 0.673 nan 8.250 nan 0.000 0.490 53 D N 2.844 123.230 120.400 -0.023 0.000 2.312 53 D HA 0.038 4.678 4.640 -0.000 0.000 0.252 53 D C -0.463 175.832 176.300 -0.009 0.000 1.150 53 D CA -0.086 53.904 54.000 -0.017 0.000 0.870 53 D CB 0.874 41.658 40.800 -0.026 0.000 1.153 53 D HN 0.395 nan 8.370 nan 0.000 0.457 54 K N 1.208 121.606 120.400 -0.004 0.000 2.270 54 K HA 0.237 4.557 4.320 -0.000 0.000 0.276 54 K C 0.289 176.886 176.600 -0.004 0.000 1.023 54 K CA -0.650 55.636 56.287 -0.001 0.000 0.955 54 K CB 1.425 33.926 32.500 0.001 0.000 0.975 54 K HN 0.246 nan 8.250 nan 0.000 0.471 55 K N 0.499 120.898 120.400 -0.003 0.000 2.177 55 K HA 0.553 4.873 4.320 -0.000 0.000 0.238 55 K C -0.522 176.076 176.600 -0.002 0.000 1.015 55 K CA -0.885 55.400 56.287 -0.003 0.000 0.922 55 K CB 1.512 34.010 32.500 -0.003 0.000 1.127 55 K HN 0.752 nan 8.250 nan 0.000 0.469 56 G N 0.914 109.713 108.800 -0.002 0.000 2.719 56 G HA2 0.251 4.211 3.960 -0.000 0.000 0.298 56 G HA3 0.251 4.211 3.960 -0.000 0.000 0.298 56 G C -1.494 173.405 174.900 -0.001 0.000 1.411 56 G CA -0.984 44.115 45.100 -0.001 0.000 0.991 56 G HN 0.578 nan 8.290 nan 0.000 0.509 57 N N 0.602 119.302 118.700 0.000 0.000 2.458 57 N HA 0.181 4.921 4.740 -0.000 0.000 0.258 57 N C 0.378 175.888 175.510 0.000 0.000 1.219 57 N CA 0.207 53.257 53.050 0.000 0.000 0.902 57 N CB 1.021 39.509 38.487 0.001 0.000 1.076 57 N HN 0.313 nan 8.380 nan 0.000 0.455 58 S N 2.114 117.814 115.700 0.000 0.000 2.430 58 S HA 0.130 4.600 4.470 -0.000 0.000 0.282 58 S C 1.301 175.902 174.600 0.001 0.000 1.186 58 S CA -0.433 57.767 58.200 -0.000 0.000 1.060 58 S CB 0.507 63.706 63.200 -0.001 0.000 0.966 58 S HN 0.366 nan 8.310 nan 0.000 0.501 59 R N 2.267 122.767 120.500 0.001 0.000 2.313 59 R HA 0.026 4.366 4.340 -0.000 0.000 0.199 59 R C 2.235 178.536 176.300 0.002 0.000 0.958 59 R CA 0.245 56.347 56.100 0.002 0.000 1.047 59 R CB -0.286 30.015 30.300 0.002 0.000 0.955 59 R HN 0.775 nan 8.270 nan 0.000 0.481 60 G N 1.392 110.192 108.800 0.001 0.000 2.491 60 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.218 60 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.218 60 G C 1.442 176.343 174.900 0.002 0.000 1.180 60 G CA 0.521 45.621 45.100 0.001 0.000 0.774 60 G HN 0.271 nan 8.290 nan 0.000 0.562 61 R N 0.368 120.870 120.500 0.003 0.000 2.120 61 R HA 0.087 4.427 4.340 -0.000 0.000 0.234 61 R C 3.012 179.317 176.300 0.007 0.000 1.123 61 R CA 0.991 57.094 56.100 0.005 0.000 0.975 61 R CB -0.270 30.032 30.300 0.005 0.000 0.866 61 R HN 0.381 nan 8.270 nan 0.000 0.446 62 A N 1.174 123.999 122.820 0.007 0.000 1.855 62 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 62 A C 2.023 179.613 177.584 0.010 0.000 1.191 62 A CA 1.203 53.246 52.037 0.009 0.000 0.613 62 A CB -0.385 18.620 19.000 0.008 0.000 0.829 62 A HN 0.207 nan 8.150 nan 0.000 0.442 63 R N -0.175 120.329 120.500 0.007 0.000 2.113 63 R HA -0.202 4.138 4.340 -0.000 0.000 0.244 63 R C 2.124 178.429 176.300 0.007 0.000 1.142 63 R CA 1.851 57.955 56.100 0.006 0.000 0.953 63 R CB -0.478 29.824 30.300 0.003 0.000 0.860 63 R HN 0.689 nan 8.270 nan 0.000 0.438 64 E N -0.086 120.118 120.200 0.006 0.000 2.160 64 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 64 E C 2.111 178.720 176.600 0.016 0.000 0.991 64 E CA 0.821 57.225 56.400 0.007 0.000 0.810 64 E CB -0.100 29.602 29.700 0.005 0.000 0.742 64 E HN 0.263 nan 8.360 nan 0.000 0.466 65 R N 0.854 121.366 120.500 0.019 0.000 2.115 65 R HA -0.107 4.233 4.340 -0.000 0.000 0.226 65 R C 2.092 178.412 176.300 0.033 0.000 1.100 65 R CA 1.009 57.127 56.100 0.029 0.000 0.980 65 R CB 0.138 30.453 30.300 0.025 0.000 0.875 65 R HN 0.182 nan 8.270 nan 0.000 0.445 66 Q N -0.079 119.735 119.800 0.024 0.000 2.167 66 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 66 Q C 1.803 177.820 176.000 0.029 0.000 0.970 66 Q CA 1.352 57.170 55.803 0.024 0.000 0.855 66 Q CB 0.171 28.919 28.738 0.017 0.000 0.911 66 Q HN 0.274 nan 8.270 nan 0.000 0.438 67 K N 0.514 120.929 120.400 0.024 0.000 2.001 67 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 67 K C 2.017 178.642 176.600 0.042 0.000 1.048 67 K CA 0.876 57.175 56.287 0.021 0.000 0.932 67 K CB 0.042 32.540 32.500 -0.003 0.000 0.715 67 K HN 0.001 nan 8.250 nan 0.000 0.437 68 K N 0.968 121.398 120.400 0.050 0.000 2.063 68 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 68 K C 2.132 178.804 176.600 0.120 0.000 1.048 68 K CA 1.387 57.733 56.287 0.099 0.000 0.928 68 K CB -0.227 32.352 32.500 0.131 0.000 0.713 68 K HN 0.198 nan 8.250 nan 0.000 0.442 69 R N 0.265 120.818 120.500 0.087 0.000 2.090 69 R HA 0.026 4.366 4.340 -0.000 0.000 0.228 69 R C 2.362 178.688 176.300 0.044 0.000 1.110 69 R CA 0.931 57.073 56.100 0.070 0.000 0.973 69 R CB -0.262 30.069 30.300 0.052 0.000 0.869 69 R HN 0.168 nan 8.270 nan 0.000 0.440 70 A N 0.213 123.060 122.820 0.045 0.000 1.969 70 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 70 A C 1.780 179.382 177.584 0.029 0.000 1.169 70 A CA 0.896 52.952 52.037 0.032 0.000 0.635 70 A CB -0.471 18.550 19.000 0.036 0.000 0.810 70 A HN 0.430 nan 8.150 nan 0.000 0.445 71 Y N -0.099 120.137 120.300 -0.107 0.000 2.583 71 Y HA 0.278 4.828 4.550 -0.000 0.000 0.293 71 Y C 1.523 177.283 175.900 -0.232 0.000 1.157 71 Y CA 0.712 58.700 58.100 -0.187 0.000 1.315 71 Y CB 0.011 38.308 38.460 -0.272 0.000 1.021 71 Y HN 0.453 nan 8.280 nan 0.000 0.536 72 G N -0.747 107.960 108.800 -0.154 0.000 2.168 72 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.197 72 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.197 72 G C -0.166 174.811 174.900 0.128 0.000 0.997 72 G CA 0.072 45.110 45.100 -0.103 0.000 0.658 72 G HN 0.416 nan 8.290 nan 0.000 0.513 73 H N -0.367 118.750 119.070 0.078 0.000 2.570 73 H HA 0.631 5.187 4.556 -0.000 0.000 0.342 73 H C 1.373 176.732 175.328 0.052 0.000 1.245 73 H CA 0.177 56.273 56.048 0.080 0.000 1.318 73 H CB 0.463 30.305 29.762 0.132 0.000 1.694 73 H HN 0.320 nan 8.280 nan 0.000 0.592 74 Q N -0.633 119.265 119.800 0.164 0.000 2.468 74 Q HA -0.224 4.116 4.340 -0.000 0.000 0.256 74 Q C -0.367 175.671 176.000 0.062 0.000 0.984 74 Q CA 1.034 56.888 55.803 0.085 0.000 1.110 74 Q CB -0.950 27.840 28.738 0.087 0.000 1.527 74 Q HN 0.526 nan 8.270 nan 0.000 0.535 75 K N 0.005 120.444 120.400 0.064 0.000 2.896 75 K HA 0.286 4.606 4.320 -0.000 0.000 0.210 75 K C 0.625 177.244 176.600 0.031 0.000 1.116 75 K CA 0.234 56.547 56.287 0.043 0.000 1.050 75 K CB 1.094 33.620 32.500 0.043 0.000 0.812 75 K HN 0.232 nan 8.250 nan 0.000 0.462 76 G N 0.241 109.055 108.800 0.024 0.000 2.651 76 G HA2 0.229 4.189 3.960 -0.000 0.000 0.260 76 G HA3 0.229 4.189 3.960 -0.000 0.000 0.260 76 G C 1.027 175.934 174.900 0.010 0.000 1.216 76 G CA -0.161 44.947 45.100 0.013 0.000 0.913 76 G HN 0.214 nan 8.290 nan 0.000 0.535 77 A N -0.532 122.291 122.820 0.007 0.000 2.076 77 A HA 0.084 4.404 4.320 -0.000 0.000 0.220 77 A C 2.297 179.884 177.584 0.005 0.000 1.160 77 A CA 2.013 54.053 52.037 0.005 0.000 0.653 77 A CB -0.431 18.571 19.000 0.003 0.000 0.801 77 A HN 1.073 nan 8.150 nan 0.000 0.455 78 G N -2.142 106.661 108.800 0.004 0.000 2.985 78 G HA2 0.236 4.196 3.960 -0.000 0.000 0.209 78 G HA3 0.236 4.196 3.960 -0.000 0.000 0.209 78 G C 1.068 175.971 174.900 0.006 0.000 1.165 78 G CA 0.839 45.941 45.100 0.004 0.000 0.776 78 G HN 0.423 nan 8.290 nan 0.000 0.541 79 S N -0.554 115.151 115.700 0.009 0.000 2.578 79 S HA 0.246 4.716 4.470 -0.000 0.000 0.228 79 S C 0.935 175.542 174.600 0.012 0.000 1.022 79 S CA -0.533 57.675 58.200 0.012 0.000 0.967 79 S CB 0.472 63.682 63.200 0.017 0.000 0.914 79 S HN 0.312 nan 8.310 nan 0.000 0.515 80 R N 1.123 121.629 120.500 0.010 0.000 2.308 80 R HA 0.367 4.707 4.340 -0.000 0.000 0.305 80 R C 0.443 176.748 176.300 0.008 0.000 1.053 80 R CA -0.191 55.915 56.100 0.010 0.000 0.957 80 R CB 0.807 31.113 30.300 0.009 0.000 1.022 80 R HN -0.105 nan 8.270 nan 0.000 0.461 81 K N 1.239 121.643 120.400 0.008 0.000 2.344 81 K HA 0.175 4.495 4.320 -0.000 0.000 0.200 81 K C 0.663 177.266 176.600 0.005 0.000 1.132 81 K CA 0.533 56.823 56.287 0.006 0.000 0.935 81 K CB 0.440 32.944 32.500 0.006 0.000 1.089 81 K HN 0.695 nan 8.250 nan 0.000 0.496 82 G N 1.001 109.805 108.800 0.006 0.000 2.476 82 G HA2 0.244 4.204 3.960 -0.000 0.000 0.269 82 G HA3 0.244 4.204 3.960 -0.000 0.000 0.269 82 G C -0.713 174.190 174.900 0.005 0.000 1.195 82 G CA -0.333 44.770 45.100 0.005 0.000 0.843 82 G HN 0.082 nan 8.290 nan 0.000 0.545 83 K N 0.419 120.821 120.400 0.004 0.000 2.344 83 K HA 0.334 4.654 4.320 -0.000 0.000 0.260 83 K C 1.568 178.171 176.600 0.005 0.000 0.988 83 K CA 0.696 56.985 56.287 0.003 0.000 0.909 83 K CB 0.589 33.090 32.500 0.002 0.000 0.968 83 K HN 0.404 nan 8.250 nan 0.000 0.505 84 A N 2.467 125.289 122.820 0.004 0.000 1.865 84 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 84 A C 2.041 179.629 177.584 0.007 0.000 1.191 84 A CA 2.140 54.180 52.037 0.006 0.000 0.623 84 A CB -1.553 17.450 19.000 0.005 0.000 0.826 84 A HN 0.889 nan 8.150 nan 0.000 0.444 85 G N -1.340 107.464 108.800 0.006 0.000 2.564 85 G HA2 0.105 4.065 3.960 -0.000 0.000 0.216 85 G HA3 0.105 4.065 3.960 -0.000 0.000 0.216 85 G C 1.294 176.199 174.900 0.008 0.000 1.124 85 G CA 1.298 46.402 45.100 0.007 0.000 0.764 85 G HN 0.844 nan 8.290 nan 0.000 0.550 86 A N 0.277 123.102 122.820 0.007 0.000 2.014 86 A HA 0.283 4.603 4.320 -0.000 0.000 0.210 86 A C 2.335 179.925 177.584 0.009 0.000 1.188 86 A CA 0.474 52.515 52.037 0.008 0.000 0.731 86 A CB -0.032 18.971 19.000 0.006 0.000 0.858 86 A HN 0.285 nan 8.150 nan 0.000 0.464 87 R N -0.823 119.682 120.500 0.009 0.000 2.115 87 R HA 0.001 4.341 4.340 -0.000 0.000 0.230 87 R C 0.717 177.024 176.300 0.012 0.000 1.111 87 R CA 1.190 57.296 56.100 0.010 0.000 0.976 87 R CB 0.057 30.363 30.300 0.010 0.000 0.870 87 R HN 0.601 nan 8.270 nan 0.000 0.445 88 Q N 0.786 120.594 119.800 0.013 0.000 2.275 88 Q HA 0.110 4.450 4.340 -0.000 0.000 0.258 88 Q C -1.615 174.397 176.000 0.021 0.000 0.960 88 Q CA -0.602 55.211 55.803 0.017 0.000 0.801 88 Q CB 1.334 30.082 28.738 0.017 0.000 1.302 88 Q HN -0.085 nan 8.270 nan 0.000 0.433 89 N N 1.641 120.355 118.700 0.023 0.000 2.440 89 N HA -0.052 4.688 4.740 -0.000 0.000 0.265 89 N C 0.983 176.517 175.510 0.041 0.000 1.239 89 N CA 0.989 54.056 53.050 0.028 0.000 0.909 89 N CB 1.358 39.863 38.487 0.029 0.000 1.066 89 N HN 0.765 nan 8.380 nan 0.000 0.474 90 S N 4.069 119.791 115.700 0.037 0.000 2.368 90 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 90 S C 1.639 176.294 174.600 0.091 0.000 1.030 90 S CA 0.874 59.105 58.200 0.052 0.000 0.999 90 S CB -0.173 63.041 63.200 0.024 0.000 0.844 90 S HN 0.654 nan 8.310 nan 0.000 0.459 91 K N 1.022 121.467 120.400 0.075 0.000 2.097 91 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 91 K C 2.128 178.837 176.600 0.183 0.000 1.050 91 K CA 1.421 57.782 56.287 0.123 0.000 0.938 91 K CB -0.244 32.296 32.500 0.066 0.000 0.718 91 K HN 0.591 nan 8.250 nan 0.000 0.442 92 E N 0.332 120.597 120.200 0.109 0.000 2.204 92 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 92 E C 1.500 178.145 176.600 0.075 0.000 0.989 92 E CA 1.202 57.652 56.400 0.083 0.000 0.824 92 E CB 0.015 29.744 29.700 0.050 0.000 0.756 92 E HN 0.334 nan 8.360 nan 0.000 0.477 93 D N 0.372 120.828 120.400 0.093 0.000 2.137 93 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 93 D C 1.649 178.006 176.300 0.095 0.000 0.970 93 D CA 0.784 54.829 54.000 0.074 0.000 0.837 93 D CB -0.189 40.655 40.800 0.074 0.000 0.981 93 D HN 0.297 nan 8.370 nan 0.000 0.475 94 W N 1.760 123.052 121.300 -0.015 0.000 2.374 94 W HA -0.116 4.544 4.660 -0.000 0.000 0.288 94 W C 1.338 177.844 176.519 -0.021 0.000 1.218 94 W CA 1.096 58.428 57.345 -0.020 0.000 1.245 94 W CB -0.218 29.227 29.460 -0.025 0.000 1.126 94 W HN 0.064 nan 8.180 nan 0.000 0.545 95 E N 0.306 120.460 120.200 -0.076 0.000 2.072 95 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 95 E C 2.408 178.882 176.600 -0.211 0.000 0.985 95 E CA 1.655 57.943 56.400 -0.187 0.000 0.801 95 E CB -0.455 29.257 29.700 0.021 0.000 0.750 95 E HN 0.079 nan 8.360 nan 0.000 0.452 96 S N 0.206 115.835 115.700 -0.119 0.000 2.368 96 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 96 S C 1.909 176.418 174.600 -0.151 0.000 1.030 96 S CA 1.024 59.164 58.200 -0.100 0.000 0.999 96 S CB 0.063 63.235 63.200 -0.048 0.000 0.844 96 S HN 0.133 nan 8.310 nan 0.000 0.459 97 R N 0.288 120.670 120.500 -0.197 0.000 2.056 97 R HA 0.083 4.423 4.340 -0.000 0.000 0.227 97 R C 2.242 178.337 176.300 -0.341 0.000 1.149 97 R CA 1.384 57.352 56.100 -0.220 0.000 0.937 97 R CB -0.548 29.656 30.300 -0.160 0.000 0.835 97 R HN 0.339 nan 8.270 nan 0.000 0.430 98 I N 1.504 121.687 120.570 -0.646 0.000 2.423 98 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 98 I C 2.061 177.932 176.117 -0.411 0.000 1.151 98 I CA 1.481 62.358 61.300 -0.705 0.000 1.421 98 I CB -0.457 36.753 38.000 -1.316 0.000 1.079 98 I HN 0.209 nan 8.210 nan 0.000 0.431 99 R N 0.030 120.338 120.500 -0.319 0.000 2.073 99 R HA -0.076 4.264 4.340 -0.000 0.000 0.229 99 R C 2.317 178.541 176.300 -0.126 0.000 1.120 99 R CA 1.383 57.375 56.100 -0.180 0.000 0.967 99 R CB -0.325 29.896 30.300 -0.131 0.000 0.862 99 R HN 0.345 nan 8.270 nan 0.000 0.436 100 A N 1.288 124.031 122.820 -0.128 0.000 1.902 100 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 100 A C 2.006 179.542 177.584 -0.080 0.000 1.181 100 A CA 1.327 53.312 52.037 -0.086 0.000 0.623 100 A CB -0.429 18.523 19.000 -0.080 0.000 0.818 100 A HN 0.342 nan 8.150 nan 0.000 0.443 101 Q N -1.090 118.642 119.800 -0.115 0.000 2.291 101 Q HA -0.087 4.253 4.340 -0.000 0.000 0.205 101 Q C 2.183 178.139 176.000 -0.075 0.000 0.970 101 Q CA 1.157 56.901 55.803 -0.098 0.000 0.876 101 Q CB -0.067 28.607 28.738 -0.107 0.000 0.935 101 Q HN 0.619 nan 8.270 nan 0.000 0.455 102 R N -0.686 119.762 120.500 -0.087 0.000 2.140 102 R HA 0.033 4.373 4.340 -0.000 0.000 0.213 102 R C 2.078 178.430 176.300 0.087 0.000 1.059 102 R CA 1.092 57.190 56.100 -0.003 0.000 1.000 102 R CB 0.205 30.471 30.300 -0.055 0.000 0.910 102 R HN 0.101 nan 8.270 nan 0.000 0.455 103 T N 1.000 115.570 114.554 0.026 0.000 2.867 103 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 103 T C 1.565 176.288 174.700 0.040 0.000 1.057 103 T CA 1.210 63.331 62.100 0.034 0.000 1.136 103 T CB 0.008 68.877 68.868 0.001 0.000 0.874 103 T HN 0.026 nan 8.240 nan 0.000 0.466 104 K N 1.636 122.052 120.400 0.026 0.000 1.973 104 K HA 0.130 4.450 4.320 -0.000 0.000 0.210 104 K C 2.042 178.682 176.600 0.067 0.000 1.045 104 K CA 1.208 57.508 56.287 0.022 0.000 0.937 104 K CB -0.860 31.632 32.500 -0.013 0.000 0.721 104 K HN 0.240 nan 8.250 nan 0.000 0.438 105 L N 0.541 121.835 121.223 0.119 0.000 2.129 105 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 105 L C 2.718 179.772 176.870 0.308 0.000 1.087 105 L CA 1.445 56.436 54.840 0.252 0.000 0.757 105 L CB -0.437 41.815 42.059 0.320 0.000 0.896 105 L HN 0.271 nan 8.230 nan 0.000 0.434 106 R N 0.363 121.008 120.500 0.242 0.000 2.115 106 R HA -0.142 4.198 4.340 -0.000 0.000 0.230 106 R C 2.055 178.344 176.300 -0.017 0.000 1.111 106 R CA 1.204 57.350 56.100 0.076 0.000 0.976 106 R CB 0.080 30.440 30.300 0.100 0.000 0.870 106 R HN 0.465 nan 8.270 nan 0.000 0.445 107 E N 0.236 120.446 120.200 0.017 0.000 2.076 107 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 107 E C 2.025 178.618 176.600 -0.013 0.000 0.979 107 E CA 0.846 57.243 56.400 -0.006 0.000 0.807 107 E CB 0.022 29.723 29.700 0.002 0.000 0.761 107 E HN 0.305 nan 8.360 nan 0.000 0.454 108 L N 0.739 121.968 121.223 0.010 0.000 2.131 108 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 108 L C 2.719 179.580 176.870 -0.014 0.000 1.092 108 L CA 1.076 55.922 54.840 0.011 0.000 0.759 108 L CB -0.405 41.679 42.059 0.042 0.000 0.903 108 L HN 0.105 nan 8.230 nan 0.000 0.435 109 R N 0.501 120.965 120.500 -0.060 0.000 2.062 109 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 109 R C 0.544 176.770 176.300 -0.124 0.000 1.128 109 R CA 1.295 57.309 56.100 -0.144 0.000 0.960 109 R CB 0.068 30.117 30.300 -0.419 0.000 0.855 109 R HN 0.210 nan 8.270 nan 0.000 0.432 110 D N 0.389 120.720 120.400 -0.115 0.000 2.652 110 D HA -0.006 4.634 4.640 -0.000 0.000 0.247 110 D C 0.004 176.273 176.300 -0.052 0.000 1.232 110 D CA 0.606 54.556 54.000 -0.084 0.000 0.863 110 D CB 0.402 41.156 40.800 -0.076 0.000 1.023 110 D HN 0.384 nan 8.370 nan 0.000 0.474 111 E N -1.363 118.810 120.200 -0.045 0.000 2.722 111 E HA 0.144 4.494 4.350 -0.000 0.000 0.179 111 E C 1.206 177.792 176.600 -0.024 0.000 0.918 111 E CA 0.414 56.797 56.400 -0.029 0.000 1.334 111 E CB 0.159 29.846 29.700 -0.022 0.000 1.064 111 E HN 0.147 nan 8.360 nan 0.000 0.513 112 G N 0.631 109.414 108.800 -0.029 0.000 2.270 112 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.268 112 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.268 112 G C 1.113 176.007 174.900 -0.009 0.000 0.982 112 G CA 1.346 46.433 45.100 -0.020 0.000 0.628 112 G HN 0.361 nan 8.290 nan 0.000 0.544 113 T N 0.176 114.726 114.554 -0.006 0.000 2.778 113 T HA 0.099 4.449 4.350 -0.000 0.000 0.269 113 T C 1.124 175.834 174.700 0.016 0.000 1.050 113 T CA 1.370 63.472 62.100 0.003 0.000 1.137 113 T CB 0.057 68.927 68.868 0.004 0.000 0.860 113 T HN 0.430 nan 8.240 nan 0.000 0.468 114 L N 1.078 122.314 121.223 0.022 0.000 2.362 114 L HA 0.456 4.796 4.340 -0.000 0.000 0.271 114 L C 0.289 177.182 176.870 0.039 0.000 1.002 114 L CA -0.960 53.910 54.840 0.051 0.000 0.818 114 L CB 2.118 44.239 42.059 0.104 0.000 1.298 114 L HN 0.111 nan 8.230 nan 0.000 0.420 115 S N -0.287 115.446 115.700 0.055 0.000 2.669 115 S HA 0.204 4.674 4.470 -0.000 0.000 0.270 115 S C 1.187 175.833 174.600 0.077 0.000 1.225 115 S CA -0.065 58.161 58.200 0.043 0.000 0.991 115 S CB 1.616 64.840 63.200 0.040 0.000 0.987 115 S HN 0.758 nan 8.310 nan 0.000 0.552 116 S N 1.675 117.406 115.700 0.053 0.000 2.359 116 S HA -0.222 4.248 4.470 -0.000 0.000 0.223 116 S C 2.025 176.713 174.600 0.147 0.000 1.039 116 S CA 1.744 59.995 58.200 0.086 0.000 1.042 116 S CB -1.791 61.434 63.200 0.042 0.000 0.915 116 S HN 1.194 nan 8.310 nan 0.000 0.439 117 S N 1.559 117.316 115.700 0.094 0.000 2.419 117 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 117 S C 2.040 176.701 174.600 0.101 0.000 1.016 117 S CA 1.022 59.273 58.200 0.085 0.000 0.974 117 S CB -0.660 62.574 63.200 0.058 0.000 0.786 117 S HN 0.692 nan 8.310 nan 0.000 0.492 118 Q N -0.259 119.610 119.800 0.116 0.000 2.083 118 Q HA -0.048 4.292 4.340 -0.000 0.000 0.198 118 Q C 2.014 178.111 176.000 0.161 0.000 0.969 118 Q CA 1.516 57.392 55.803 0.122 0.000 0.838 118 Q CB -0.350 28.451 28.738 0.105 0.000 0.900 118 Q HN 0.787 nan 8.270 nan 0.000 0.436 119 Y N 1.411 121.743 120.300 0.054 0.000 2.114 119 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 119 Y C 2.425 178.381 175.900 0.094 0.000 1.143 119 Y CA 1.810 59.950 58.100 0.066 0.000 1.135 119 Y CB -0.091 38.387 38.460 0.031 0.000 0.980 119 Y HN -0.109 nan 8.280 nan 0.000 0.499 120 R N 0.890 121.398 120.500 0.013 0.000 2.103 120 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 120 R C 1.967 178.249 176.300 -0.029 0.000 1.142 120 R CA 2.226 58.272 56.100 -0.090 0.000 0.960 120 R CB -1.046 29.271 30.300 0.029 0.000 0.858 120 R HN 0.571 nan 8.270 nan 0.000 0.439 121 D N -0.735 119.689 120.400 0.039 0.000 2.104 121 D HA -0.149 4.491 4.640 -0.000 0.000 0.194 121 D C 1.813 178.171 176.300 0.098 0.000 0.994 121 D CA 1.692 55.737 54.000 0.076 0.000 0.830 121 D CB -0.002 40.861 40.800 0.106 0.000 0.959 121 D HN 0.298 nan 8.370 nan 0.000 0.452 122 L N -0.779 120.506 121.223 0.104 0.000 2.027 122 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 122 L C 2.308 179.258 176.870 0.132 0.000 1.074 122 L CA 1.086 56.023 54.840 0.161 0.000 0.745 122 L CB -0.790 41.333 42.059 0.106 0.000 0.898 122 L HN 0.195 nan 8.230 nan 0.000 0.433 123 Y N 1.323 121.507 120.300 -0.193 0.000 2.193 123 Y HA -0.337 4.213 4.550 -0.000 0.000 0.285 123 Y C 2.162 178.003 175.900 -0.099 0.000 1.166 123 Y CA 1.892 59.849 58.100 -0.238 0.000 1.181 123 Y CB -0.046 38.077 38.460 -0.562 0.000 0.976 123 Y HN 0.247 nan 8.280 nan 0.000 0.520 124 D N -0.392 120.108 120.400 0.168 0.000 2.277 124 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 124 D C 1.859 178.171 176.300 0.019 0.000 0.962 124 D CA 1.047 55.114 54.000 0.111 0.000 0.865 124 D CB -0.067 40.788 40.800 0.092 0.000 0.939 124 D HN 0.398 nan 8.370 nan 0.000 0.510 125 K N 0.374 120.777 120.400 0.005 0.000 2.076 125 K HA 0.113 4.433 4.320 -0.000 0.000 0.204 125 K C 2.036 178.524 176.600 -0.186 0.000 1.051 125 K CA 0.785 56.999 56.287 -0.122 0.000 0.949 125 K CB 0.071 32.465 32.500 -0.176 0.000 0.726 125 K HN -0.022 nan 8.250 nan 0.000 0.443 126 A N 1.033 123.838 122.820 -0.025 0.000 2.019 126 A HA -0.076 4.244 4.320 -0.000 0.000 0.219 126 A C 2.222 179.782 177.584 -0.041 0.000 1.164 126 A CA 1.775 53.816 52.037 0.008 0.000 0.644 126 A CB -0.866 18.176 19.000 0.071 0.000 0.805 126 A HN 0.429 nan 8.150 nan 0.000 0.449 127 G N -0.771 107.990 108.800 -0.064 0.000 2.448 127 G HA2 0.139 4.099 3.960 -0.000 0.000 0.218 127 G HA3 0.139 4.099 3.960 -0.000 0.000 0.218 127 G C 1.262 176.212 174.900 0.084 0.000 1.135 127 G CA 0.979 46.089 45.100 0.016 0.000 0.784 127 G HN 0.693 nan 8.290 nan 0.000 0.543 128 G N -0.404 108.394 108.800 -0.003 0.000 3.042 128 G HA2 0.394 4.354 3.960 -0.000 0.000 0.212 128 G HA3 0.394 4.354 3.960 -0.000 0.000 0.212 128 G C 1.017 175.890 174.900 -0.046 0.000 1.166 128 G CA 0.466 45.543 45.100 -0.039 0.000 0.767 128 G HN 1.270 nan 8.290 nan 0.000 0.546 129 G N 0.499 109.313 108.800 0.022 0.000 2.353 129 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.294 129 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.294 129 G C 0.596 175.404 174.900 -0.152 0.000 1.077 129 G CA 0.254 45.386 45.100 0.053 0.000 1.098 129 G HN 0.366 nan 8.290 nan 0.000 0.511 130 E N -1.064 118.883 120.200 -0.421 0.000 2.452 130 E HA 0.173 4.523 4.350 -0.000 0.000 0.197 130 E C 0.434 176.543 176.600 -0.818 0.000 1.022 130 E CA 0.473 56.446 56.400 -0.711 0.000 0.890 130 E CB 0.322 29.382 29.700 -1.068 0.000 0.918 130 E HN 0.642 nan 8.360 nan 0.000 0.496 131 F N 0.837 120.733 119.950 -0.091 0.000 2.493 131 F HA 0.257 4.784 4.527 -0.000 0.000 0.329 131 F C 1.168 176.944 175.800 -0.039 0.000 1.126 131 F CA -1.058 56.894 58.000 -0.081 0.000 0.937 131 F CB 1.546 40.484 39.000 -0.104 0.000 1.146 131 F HN -0.300 nan 8.300 nan 0.000 0.442 132 D N 0.877 121.360 120.400 0.138 0.000 2.084 132 D HA -0.086 4.554 4.640 -0.000 0.000 0.194 132 D C 1.041 177.383 176.300 0.070 0.000 0.990 132 D CA 1.512 55.563 54.000 0.084 0.000 0.826 132 D CB 0.057 40.895 40.800 0.064 0.000 0.971 132 D HN 0.498 nan 8.370 nan 0.000 0.453 133 S N -1.490 114.251 115.700 0.069 0.000 2.806 133 S HA 0.387 4.857 4.470 -0.000 0.000 0.306 133 S C 1.015 175.620 174.600 0.010 0.000 1.167 133 S CA -0.752 57.463 58.200 0.026 0.000 0.847 133 S CB 1.632 64.840 63.200 0.014 0.000 1.216 133 S HN -0.138 nan 8.310 nan 0.000 0.532 134 V N 1.353 121.254 119.914 -0.022 0.000 2.295 134 V HA -0.095 4.025 4.120 -0.000 0.000 0.246 134 V C 3.069 179.135 176.094 -0.047 0.000 1.049 134 V CA 2.554 64.826 62.300 -0.048 0.000 1.024 134 V CB -1.601 30.196 31.823 -0.044 0.000 0.648 134 V HN 0.993 nan 8.190 nan 0.000 0.447 135 A N -0.235 122.571 122.820 -0.023 0.000 1.940 135 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 135 A C 1.994 179.576 177.584 -0.004 0.000 1.176 135 A CA 2.307 54.336 52.037 -0.014 0.000 0.631 135 A CB -0.658 18.340 19.000 -0.003 0.000 0.814 135 A HN 0.607 nan 8.150 nan 0.000 0.446 136 D N -1.324 119.086 120.400 0.016 0.000 2.347 136 D HA -0.029 4.611 4.640 -0.000 0.000 0.215 136 D C 1.614 177.932 176.300 0.031 0.000 0.976 136 D CA 0.582 54.618 54.000 0.061 0.000 0.884 136 D CB -0.044 40.820 40.800 0.107 0.000 0.915 136 D HN 0.312 nan 8.370 nan 0.000 0.526 137 L N 0.540 121.687 121.223 -0.126 0.000 2.068 137 L HA 0.042 4.382 4.340 -0.000 0.000 0.204 137 L C 1.760 178.467 176.870 -0.272 0.000 1.076 137 L CA 1.697 56.235 54.840 -0.503 0.000 0.753 137 L CB -0.499 41.272 42.059 -0.480 0.000 0.910 137 L HN -0.051 nan 8.230 nan 0.000 0.439 138 E N -0.337 119.786 120.200 -0.128 0.000 2.077 138 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 138 E C 2.057 178.650 176.600 -0.011 0.000 0.989 138 E CA 1.001 57.365 56.400 -0.060 0.000 0.800 138 E CB -0.214 29.461 29.700 -0.042 0.000 0.746 138 E HN 0.430 nan 8.360 nan 0.000 0.452 139 R N -0.443 120.067 120.500 0.018 0.000 2.377 139 R HA -0.118 4.222 4.340 -0.000 0.000 0.207 139 R C 1.243 177.609 176.300 0.110 0.000 1.075 139 R CA 0.710 56.841 56.100 0.053 0.000 1.035 139 R CB 0.004 30.343 30.300 0.065 0.000 0.857 139 R HN 0.331 nan 8.270 nan 0.000 0.475 140 Y N -0.757 119.523 120.300 -0.033 0.000 2.664 140 Y HA 0.182 4.732 4.550 -0.000 0.000 0.278 140 Y C 1.732 177.621 175.900 -0.018 0.000 1.130 140 Y CA 0.056 58.165 58.100 0.015 0.000 1.260 140 Y CB 0.232 38.747 38.460 0.092 0.000 1.369 140 Y HN -0.172 nan 8.280 nan 0.000 0.499 141 I N 0.570 121.170 120.570 0.049 0.000 2.179 141 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 141 I C 0.015 176.095 176.117 -0.062 0.000 1.088 141 I CA 1.358 62.651 61.300 -0.012 0.000 1.357 141 I CB -0.359 37.636 38.000 -0.010 0.000 1.051 141 I HN 0.124 nan 8.210 nan 0.000 0.409 142 D N 2.767 123.140 120.400 -0.045 0.000 2.455 142 D HA 0.417 5.057 4.640 -0.000 0.000 0.234 142 D C 0.389 176.651 176.300 -0.064 0.000 1.224 142 D CA 0.700 54.674 54.000 -0.043 0.000 0.999 142 D CB 0.074 40.859 40.800 -0.025 0.000 1.072 142 D HN 0.386 nan 8.370 nan 0.000 0.514 143 A N 0.000 122.767 122.820 -0.088 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 143 A CB 0.000 18.962 19.000 -0.062 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486