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 3ccv_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 0.000 174.702 174.700 0.004 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 2 D N 2.102 122.507 120.400 0.008 0.000 2.469 2 D HA 0.427 5.067 4.640 -0.000 0.000 0.251 2 D C 0.456 176.779 176.300 0.038 0.000 1.173 2 D CA -0.836 53.176 54.000 0.020 0.000 0.882 2 D CB 0.993 41.801 40.800 0.014 0.000 1.129 2 D HN 0.599 nan 8.370 nan 0.000 0.549 3 L N 2.513 123.779 121.223 0.072 0.000 2.628 3 L HA 0.075 4.415 4.340 -0.000 0.000 0.229 3 L C 2.122 179.105 176.870 0.187 0.000 1.137 3 L CA 0.005 54.935 54.840 0.149 0.000 0.909 3 L CB -0.076 42.138 42.059 0.258 0.000 1.137 3 L HN 0.318 nan 8.230 nan 0.000 0.470 4 S N 0.574 116.328 115.700 0.090 0.000 2.383 4 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 4 S C 2.189 176.828 174.600 0.064 0.000 1.030 4 S CA 1.041 59.273 58.200 0.053 0.000 1.002 4 S CB -0.254 62.959 63.200 0.022 0.000 0.829 4 S HN 0.399 nan 8.310 nan 0.000 0.467 5 A N 1.668 124.528 122.820 0.067 0.000 1.877 5 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 5 A C 2.321 179.959 177.584 0.090 0.000 1.186 5 A CA 1.675 53.747 52.037 0.058 0.000 0.620 5 A CB -0.948 18.076 19.000 0.040 0.000 0.822 5 A HN 0.522 nan 8.150 nan 0.000 0.443 6 Q N 0.001 119.882 119.800 0.135 0.000 2.135 6 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 6 Q C 2.043 178.254 176.000 0.353 0.000 0.981 6 Q CA 1.522 57.441 55.803 0.193 0.000 0.856 6 Q CB -0.143 28.665 28.738 0.116 0.000 0.902 6 Q HN 0.435 nan 8.270 nan 0.000 0.425 7 K N 0.285 120.879 120.400 0.323 0.000 2.063 7 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 7 K C 1.995 178.623 176.600 0.046 0.000 1.048 7 K CA 1.232 57.551 56.287 0.054 0.000 0.928 7 K CB -0.245 32.158 32.500 -0.161 0.000 0.713 7 K HN 0.214 nan 8.250 nan 0.000 0.442 8 R N 0.909 121.441 120.500 0.053 0.000 2.081 8 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 8 R C 2.391 178.722 176.300 0.052 0.000 1.131 8 R CA 0.959 57.080 56.100 0.036 0.000 0.960 8 R CB -0.173 30.145 30.300 0.029 0.000 0.856 8 R HN 0.093 nan 8.270 nan 0.000 0.436 9 L N 0.208 121.476 121.223 0.075 0.000 2.056 9 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 9 L C 2.755 179.675 176.870 0.084 0.000 1.078 9 L CA 1.187 56.069 54.840 0.069 0.000 0.749 9 L CB -0.560 41.537 42.059 0.064 0.000 0.901 9 L HN 0.306 nan 8.230 nan 0.000 0.433 10 A N 0.202 123.104 122.820 0.137 0.000 1.902 10 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 10 A C 2.537 180.181 177.584 0.099 0.000 1.181 10 A CA 1.730 53.862 52.037 0.158 0.000 0.623 10 A CB -0.699 18.489 19.000 0.315 0.000 0.818 10 A HN 0.398 nan 8.150 nan 0.000 0.443 11 A N -0.279 122.581 122.820 0.067 0.000 1.940 11 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 11 A C 1.833 179.439 177.584 0.036 0.000 1.176 11 A CA 2.242 54.301 52.037 0.037 0.000 0.631 11 A CB -0.628 18.380 19.000 0.014 0.000 0.814 11 A HN 0.596 nan 8.150 nan 0.000 0.446 12 D N -1.185 119.237 120.400 0.038 0.000 2.137 12 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 12 D C 1.803 178.123 176.300 0.033 0.000 0.970 12 D CA 1.153 55.171 54.000 0.031 0.000 0.837 12 D CB 0.048 40.865 40.800 0.027 0.000 0.981 12 D HN 0.113 nan 8.370 nan 0.000 0.475 13 V N 0.605 120.545 119.914 0.043 0.000 2.237 13 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 13 V C 2.447 178.567 176.094 0.042 0.000 1.046 13 V CA 1.385 63.710 62.300 0.042 0.000 1.007 13 V CB -0.516 31.337 31.823 0.049 0.000 0.638 13 V HN 0.324 nan 8.190 nan 0.000 0.445 14 L N -0.218 121.036 121.223 0.053 0.000 2.551 14 L HA -0.014 4.326 4.340 -0.000 0.000 0.228 14 L C 0.863 177.755 176.870 0.037 0.000 1.153 14 L CA 0.815 55.685 54.840 0.051 0.000 0.851 14 L CB -0.769 41.331 42.059 0.067 0.000 0.959 14 L HN 0.505 nan 8.230 nan 0.000 0.451 15 D N 0.087 120.507 120.400 0.032 0.000 2.803 15 D HA -0.167 4.473 4.640 -0.000 0.000 0.233 15 D C -0.911 175.402 176.300 0.022 0.000 1.182 15 D CA 0.290 54.304 54.000 0.024 0.000 0.726 15 D CB -0.354 40.458 40.800 0.020 0.000 0.987 15 D HN -0.044 nan 8.370 nan 0.000 0.412 16 V N 0.218 120.145 119.914 0.022 0.000 3.178 16 V HA 0.770 4.890 4.120 -0.000 0.000 0.302 16 V C 1.140 177.242 176.094 0.012 0.000 1.262 16 V CA -0.591 61.720 62.300 0.018 0.000 1.030 16 V CB 2.159 33.997 31.823 0.025 0.000 1.074 16 V HN 0.388 nan 8.190 nan 0.000 0.438 17 G N 0.945 109.748 108.800 0.006 0.000 2.432 17 G HA2 0.215 4.175 3.960 -0.000 0.000 0.239 17 G HA3 0.215 4.175 3.960 -0.000 0.000 0.239 17 G C 0.643 175.538 174.900 -0.009 0.000 1.291 17 G CA -0.067 45.032 45.100 -0.000 0.000 0.863 17 G HN 0.868 nan 8.290 nan 0.000 0.560 18 K N 1.379 121.769 120.400 -0.017 0.000 2.107 18 K HA -0.181 4.139 4.320 -0.000 0.000 0.211 18 K C 2.100 178.666 176.600 -0.056 0.000 1.049 18 K CA 1.736 57.999 56.287 -0.040 0.000 0.927 18 K CB -0.025 32.450 32.500 -0.041 0.000 0.714 18 K HN 0.507 nan 8.250 nan 0.000 0.452 19 N N 0.563 119.241 118.700 -0.036 0.000 2.443 19 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 19 N C 1.371 176.870 175.510 -0.018 0.000 1.037 19 N CA 0.858 53.889 53.050 -0.032 0.000 0.896 19 N CB 0.046 38.522 38.487 -0.019 0.000 0.959 19 N HN 0.250 nan 8.380 nan 0.000 0.442 20 R N 0.613 121.108 120.500 -0.009 0.000 2.280 20 R HA 0.090 4.430 4.340 -0.000 0.000 0.195 20 R C 0.672 176.995 176.300 0.038 0.000 0.935 20 R CA -0.126 55.983 56.100 0.014 0.000 1.033 20 R CB 0.442 30.750 30.300 0.014 0.000 0.964 20 R HN -0.001 nan 8.270 nan 0.000 0.489 21 V N -0.351 119.565 119.914 0.003 0.000 2.686 21 V HA 0.201 4.321 4.120 -0.000 0.000 0.295 21 V C -1.016 175.101 176.094 0.038 0.000 1.055 21 V CA -0.578 61.737 62.300 0.025 0.000 1.050 21 V CB 0.936 32.738 31.823 -0.036 0.000 0.984 21 V HN 0.304 nan 8.190 nan 0.000 0.482 22 W N 7.042 128.319 121.300 -0.039 0.000 2.600 22 W HA 0.703 5.363 4.660 0.000 0.000 0.325 22 W C -1.700 174.964 176.519 0.242 0.000 1.034 22 W CA -1.184 56.168 57.345 0.012 0.000 1.226 22 W CB 1.770 31.250 29.460 0.035 0.000 1.379 22 W HN 0.519 nan 8.180 nan 0.000 0.466 23 F N 5.890 125.475 119.950 -0.609 0.000 2.411 23 F HA 0.206 4.733 4.527 -0.000 0.000 0.352 23 F C 0.656 175.693 175.800 -1.271 0.000 1.123 23 F CA -1.724 55.868 58.000 -0.680 0.000 1.044 23 F CB 0.808 39.591 39.000 -0.362 0.000 1.135 23 F HN 0.339 nan 8.300 nan 0.000 0.461 24 N N 5.704 123.738 118.700 -1.111 0.000 2.411 24 N HA 0.008 4.748 4.740 -0.000 0.000 0.265 24 N C -1.787 173.473 175.510 -0.415 0.000 1.266 24 N CA -0.939 51.542 53.050 -0.948 0.000 0.889 24 N CB 1.272 39.549 38.487 -0.349 0.000 1.069 24 N HN 0.210 nan 8.380 nan 0.000 0.476 25 P HA -0.112 nan 4.420 nan 0.000 0.216 25 P C 0.245 177.498 177.300 -0.079 0.000 1.150 25 P CA 1.370 64.393 63.100 -0.127 0.000 0.843 25 P CB 0.245 31.917 31.700 -0.047 0.000 0.787 26 E N -0.964 119.203 120.200 -0.054 0.000 2.511 26 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 26 E C 0.952 177.523 176.600 -0.049 0.000 1.066 26 E CA 0.264 56.646 56.400 -0.030 0.000 0.871 26 E CB -0.085 29.618 29.700 0.004 0.000 0.863 26 E HN 0.289 nan 8.360 nan 0.000 0.520 27 R N 0.048 120.494 120.500 -0.090 0.000 2.659 27 R HA 0.155 4.495 4.340 -0.000 0.000 0.418 27 R C 1.070 177.288 176.300 -0.135 0.000 1.076 27 R CA -0.070 55.968 56.100 -0.103 0.000 1.093 27 R CB 0.413 30.648 30.300 -0.109 0.000 1.400 27 R HN 0.134 nan 8.270 nan 0.000 0.583 28 Q N 0.365 120.097 119.800 -0.114 0.000 2.077 28 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 28 Q C 2.097 178.036 176.000 -0.101 0.000 0.989 28 Q CA 2.022 57.760 55.803 -0.107 0.000 0.853 28 Q CB -0.178 28.522 28.738 -0.062 0.000 0.907 28 Q HN 0.471 nan 8.270 nan 0.000 0.418 29 G N 1.247 110.003 108.800 -0.074 0.000 2.469 29 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 29 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 29 G C 0.994 175.849 174.900 -0.075 0.000 1.150 29 G CA 1.255 46.318 45.100 -0.062 0.000 0.763 29 G HN 0.278 nan 8.290 nan 0.000 0.561 30 D N 0.456 120.803 120.400 -0.089 0.000 2.144 30 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 30 D C 2.550 178.772 176.300 -0.131 0.000 0.978 30 D CA 0.515 54.459 54.000 -0.094 0.000 0.833 30 D CB -0.020 40.728 40.800 -0.087 0.000 0.961 30 D HN 0.392 nan 8.370 nan 0.000 0.470 31 I N 1.147 121.603 120.570 -0.191 0.000 2.546 31 I HA -0.142 4.028 4.170 -0.000 0.000 0.255 31 I C 2.470 178.471 176.117 -0.194 0.000 1.163 31 I CA 0.392 61.524 61.300 -0.280 0.000 1.457 31 I CB -0.110 37.582 38.000 -0.514 0.000 1.092 31 I HN -0.116 nan 8.210 nan 0.000 0.434 32 A N 0.591 123.333 122.820 -0.130 0.000 1.969 32 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 32 A C 1.803 179.349 177.584 -0.062 0.000 1.169 32 A CA 1.674 53.664 52.037 -0.077 0.000 0.635 32 A CB -0.371 18.596 19.000 -0.055 0.000 0.810 32 A HN 0.330 nan 8.150 nan 0.000 0.445 33 D N 0.239 120.599 120.400 -0.067 0.000 2.347 33 D HA 0.164 4.804 4.640 -0.000 0.000 0.213 33 D C 0.887 177.156 176.300 -0.053 0.000 0.985 33 D CA 0.847 54.816 54.000 -0.051 0.000 0.879 33 D CB -0.266 40.506 40.800 -0.047 0.000 0.919 33 D HN 0.373 nan 8.370 nan 0.000 0.526 34 A N 1.547 124.323 122.820 -0.074 0.000 2.541 34 A HA 0.085 4.405 4.320 -0.000 0.000 0.293 34 A C 1.270 178.827 177.584 -0.045 0.000 1.307 34 A CA -0.128 51.868 52.037 -0.069 0.000 0.978 34 A CB -0.346 18.590 19.000 -0.107 0.000 1.111 34 A HN -0.022 nan 8.150 nan 0.000 0.535 35 I N 1.807 122.359 120.570 -0.029 0.000 2.385 35 I HA -0.032 4.138 4.170 -0.000 0.000 0.244 35 I C 1.883 177.995 176.117 -0.009 0.000 1.089 35 I CA 1.859 63.149 61.300 -0.017 0.000 1.410 35 I CB -1.333 36.659 38.000 -0.013 0.000 1.117 35 I HN 0.677 nan 8.210 nan 0.000 0.429 36 T N -1.452 113.096 114.554 -0.010 0.000 2.897 36 T HA 0.311 4.661 4.350 -0.000 0.000 0.278 36 T C 1.225 175.924 174.700 -0.001 0.000 0.981 36 T CA -0.508 61.590 62.100 -0.003 0.000 0.973 36 T CB 1.668 70.534 68.868 -0.003 0.000 1.092 36 T HN 0.045 nan 8.240 nan 0.000 0.543 37 R N -0.167 120.336 120.500 0.005 0.000 2.115 37 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 37 R C 2.328 178.632 176.300 0.007 0.000 1.111 37 R CA 1.194 57.300 56.100 0.010 0.000 0.976 37 R CB -0.294 30.014 30.300 0.013 0.000 0.870 37 R HN 0.700 nan 8.270 nan 0.000 0.445 38 E N 0.909 121.110 120.200 0.002 0.000 2.150 38 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 38 E C 1.084 177.681 176.600 -0.005 0.000 0.985 38 E CA 1.361 57.761 56.400 0.001 0.000 0.814 38 E CB -0.070 29.630 29.700 -0.001 0.000 0.752 38 E HN 0.175 nan 8.360 nan 0.000 0.466 39 D N -0.778 119.615 120.400 -0.011 0.000 2.117 39 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 39 D C 1.933 178.216 176.300 -0.029 0.000 0.987 39 D CA 1.034 55.021 54.000 -0.023 0.000 0.829 39 D CB -0.224 40.558 40.800 -0.030 0.000 0.961 39 D HN 0.094 nan 8.370 nan 0.000 0.460 40 V N 0.860 120.763 119.914 -0.019 0.000 2.307 40 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 40 V C 2.405 178.501 176.094 0.003 0.000 1.045 40 V CA 1.598 63.890 62.300 -0.014 0.000 1.024 40 V CB -0.355 31.477 31.823 0.015 0.000 0.651 40 V HN 0.128 nan 8.190 nan 0.000 0.449 41 R N -0.159 120.348 120.500 0.011 0.000 2.091 41 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 41 R C 2.378 178.685 176.300 0.012 0.000 1.136 41 R CA 1.829 57.940 56.100 0.018 0.000 0.959 41 R CB -0.366 29.944 30.300 0.016 0.000 0.856 41 R HN 0.619 nan 8.270 nan 0.000 0.437 42 E N 1.009 121.210 120.200 0.001 0.000 2.058 42 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 42 E C 1.906 178.504 176.600 -0.003 0.000 0.997 42 E CA 1.087 57.486 56.400 -0.002 0.000 0.801 42 E CB -0.008 29.686 29.700 -0.010 0.000 0.746 42 E HN 0.286 nan 8.360 nan 0.000 0.450 43 L N 0.109 121.322 121.223 -0.016 0.000 2.201 43 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 43 L C 2.361 179.239 176.870 0.013 0.000 1.105 43 L CA 0.299 55.124 54.840 -0.024 0.000 0.775 43 L CB -0.053 41.958 42.059 -0.079 0.000 0.913 43 L HN 0.114 nan 8.230 nan 0.000 0.440 44 V N -0.355 119.577 119.914 0.030 0.000 2.379 44 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 44 V C 1.952 178.079 176.094 0.055 0.000 1.044 44 V CA 1.778 64.115 62.300 0.062 0.000 1.036 44 V CB -0.394 31.466 31.823 0.062 0.000 0.664 44 V HN 0.409 nan 8.190 nan 0.000 0.453 45 D N 0.005 120.427 120.400 0.035 0.000 2.178 45 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 45 D C 2.130 178.449 176.300 0.032 0.000 0.980 45 D CA 1.024 55.042 54.000 0.030 0.000 0.842 45 D CB -0.176 40.636 40.800 0.019 0.000 0.948 45 D HN 0.539 nan 8.370 nan 0.000 0.472 46 E N -0.511 119.707 120.200 0.031 0.000 2.418 46 E HA 0.095 4.445 4.350 -0.000 0.000 0.197 46 E C 1.331 177.966 176.600 0.058 0.000 1.026 46 E CA 0.520 56.940 56.400 0.033 0.000 0.862 46 E CB 0.157 29.868 29.700 0.019 0.000 0.799 46 E HN 0.314 nan 8.360 nan 0.000 0.518 47 G N 0.570 109.418 108.800 0.080 0.000 2.176 47 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.253 47 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.253 47 G C 1.040 176.074 174.900 0.222 0.000 0.979 47 G CA 0.378 45.555 45.100 0.128 0.000 0.641 47 G HN 0.423 nan 8.290 nan 0.000 0.530 48 A N -0.644 122.266 122.820 0.150 0.000 2.014 48 A HA 0.527 4.847 4.320 -0.000 0.000 0.218 48 A C 1.141 178.804 177.584 0.132 0.000 1.163 48 A CA 1.274 53.379 52.037 0.113 0.000 0.652 48 A CB 0.030 19.018 19.000 -0.019 0.000 0.808 48 A HN 0.798 nan 8.150 nan 0.000 0.449 49 I N 0.133 120.812 120.570 0.181 0.000 2.382 49 I HA 0.313 4.483 4.170 -0.000 0.000 0.286 49 I C -0.537 175.780 176.117 0.334 0.000 1.002 49 I CA -0.229 61.235 61.300 0.273 0.000 1.135 49 I CB 1.599 39.695 38.000 0.160 0.000 1.288 49 I HN 0.306 nan 8.210 nan 0.000 0.448 50 Q N 3.803 123.888 119.800 0.475 0.000 2.587 50 Q HA 0.835 5.175 4.340 -0.000 0.000 0.293 50 Q C -1.090 175.059 176.000 0.248 0.000 1.083 50 Q CA -1.018 54.968 55.803 0.305 0.000 0.792 50 Q CB 3.008 31.877 28.738 0.219 0.000 1.484 50 Q HN 0.726 nan 8.270 nan 0.000 0.446 51 A N 1.269 124.165 122.820 0.126 0.000 2.330 51 A HA 0.560 4.880 4.320 -0.000 0.000 0.313 51 A C -1.013 176.590 177.584 0.032 0.000 1.124 51 A CA -0.561 51.527 52.037 0.086 0.000 0.774 51 A CB 0.980 20.017 19.000 0.061 0.000 1.198 51 A HN 0.540 nan 8.150 nan 0.000 0.465 52 K N 1.274 121.690 120.400 0.027 0.000 2.276 52 K HA 0.210 4.530 4.320 -0.000 0.000 0.259 52 K C -0.415 176.177 176.600 -0.014 0.000 1.001 52 K CA 0.057 56.335 56.287 -0.015 0.000 0.927 52 K CB 0.389 32.887 32.500 -0.003 0.000 0.969 52 K HN 0.704 nan 8.250 nan 0.000 0.490 53 D N 2.303 122.686 120.400 -0.028 0.000 2.345 53 D HA 0.031 4.671 4.640 -0.000 0.000 0.247 53 D C -0.332 175.960 176.300 -0.013 0.000 1.108 53 D CA -0.025 53.962 54.000 -0.020 0.000 0.894 53 D CB 0.905 41.688 40.800 -0.028 0.000 1.203 53 D HN 0.371 nan 8.370 nan 0.000 0.430 54 K N 0.877 121.272 120.400 -0.008 0.000 2.174 54 K HA 0.283 4.603 4.320 -0.000 0.000 0.275 54 K C 0.165 176.761 176.600 -0.007 0.000 1.015 54 K CA -0.805 55.479 56.287 -0.006 0.000 0.933 54 K CB 1.874 34.373 32.500 -0.002 0.000 1.025 54 K HN 0.156 nan 8.250 nan 0.000 0.463 55 K N 1.065 121.461 120.400 -0.006 0.000 2.219 55 K HA 0.242 4.562 4.320 -0.000 0.000 0.258 55 K C -0.539 176.059 176.600 -0.004 0.000 1.008 55 K CA -0.368 55.916 56.287 -0.006 0.000 0.928 55 K CB 0.772 33.269 32.500 -0.005 0.000 0.983 55 K HN 0.889 nan 8.250 nan 0.000 0.484 56 G N 2.398 111.195 108.800 -0.004 0.000 2.741 56 G HA2 0.189 4.149 3.960 -0.000 0.000 0.293 56 G HA3 0.189 4.149 3.960 -0.000 0.000 0.293 56 G C -1.437 173.461 174.900 -0.003 0.000 1.457 56 G CA -0.816 44.282 45.100 -0.003 0.000 1.098 56 G HN 0.627 nan 8.290 nan 0.000 0.536 57 N N 0.781 119.479 118.700 -0.002 0.000 2.458 57 N HA 0.168 4.908 4.740 -0.000 0.000 0.258 57 N C 0.503 176.012 175.510 -0.002 0.000 1.219 57 N CA 0.258 53.308 53.050 -0.002 0.000 0.902 57 N CB 0.990 39.477 38.487 -0.000 0.000 1.076 57 N HN 0.317 nan 8.380 nan 0.000 0.455 58 S N 1.867 117.566 115.700 -0.002 0.000 2.488 58 S HA 0.119 4.589 4.470 -0.000 0.000 0.278 58 S C 1.280 175.879 174.600 -0.001 0.000 1.259 58 S CA -0.354 57.845 58.200 -0.002 0.000 1.061 58 S CB 0.546 63.745 63.200 -0.003 0.000 0.910 58 S HN 0.366 nan 8.310 nan 0.000 0.491 59 R N 2.351 122.851 120.500 -0.001 0.000 2.334 59 R HA 0.072 4.412 4.340 -0.000 0.000 0.220 59 R C 2.069 178.369 176.300 -0.000 0.000 0.917 59 R CA 0.048 56.148 56.100 -0.000 0.000 1.073 59 R CB -0.129 30.171 30.300 0.000 0.000 1.056 59 R HN 0.784 nan 8.270 nan 0.000 0.506 60 G N 1.205 110.004 108.800 -0.002 0.000 2.484 60 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.215 60 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.215 60 G C 1.377 176.277 174.900 -0.001 0.000 1.219 60 G CA 0.315 45.413 45.100 -0.002 0.000 0.791 60 G HN 0.249 nan 8.290 nan 0.000 0.550 61 R N 0.521 121.021 120.500 -0.000 0.000 2.159 61 R HA 0.024 4.364 4.340 -0.000 0.000 0.237 61 R C 2.891 179.193 176.300 0.004 0.000 1.131 61 R CA 1.012 57.113 56.100 0.002 0.000 0.982 61 R CB -0.243 30.059 30.300 0.002 0.000 0.868 61 R HN 0.384 nan 8.270 nan 0.000 0.453 62 A N 0.959 123.781 122.820 0.004 0.000 1.872 62 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 62 A C 1.999 179.587 177.584 0.006 0.000 1.187 62 A CA 0.886 52.926 52.037 0.006 0.000 0.614 62 A CB -0.239 18.764 19.000 0.005 0.000 0.826 62 A HN 0.178 nan 8.150 nan 0.000 0.442 63 R N -0.499 120.003 120.500 0.003 0.000 2.091 63 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 63 R C 2.250 178.551 176.300 0.000 0.000 1.136 63 R CA 1.652 57.753 56.100 0.001 0.000 0.959 63 R CB -0.307 29.992 30.300 -0.002 0.000 0.856 63 R HN 0.775 nan 8.270 nan 0.000 0.437 64 E N 0.743 120.943 120.200 -0.001 0.000 2.110 64 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 64 E C 2.130 178.733 176.600 0.005 0.000 0.988 64 E CA 0.990 57.388 56.400 -0.003 0.000 0.804 64 E CB 0.069 29.767 29.700 -0.003 0.000 0.745 64 E HN 0.175 nan 8.360 nan 0.000 0.458 65 R N 0.166 120.673 120.500 0.011 0.000 2.090 65 R HA -0.129 4.211 4.340 -0.000 0.000 0.228 65 R C 2.230 178.545 176.300 0.025 0.000 1.110 65 R CA 1.492 57.604 56.100 0.021 0.000 0.973 65 R CB 0.008 30.320 30.300 0.020 0.000 0.869 65 R HN 0.275 nan 8.270 nan 0.000 0.440 66 Q N 0.142 119.952 119.800 0.017 0.000 2.170 66 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 66 Q C 1.926 177.938 176.000 0.021 0.000 0.976 66 Q CA 1.536 57.350 55.803 0.018 0.000 0.858 66 Q CB 0.076 28.821 28.738 0.012 0.000 0.907 66 Q HN 0.331 nan 8.270 nan 0.000 0.433 67 K N 0.702 121.109 120.400 0.012 0.000 1.973 67 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 67 K C 2.063 178.675 176.600 0.019 0.000 1.047 67 K CA 1.003 57.293 56.287 0.004 0.000 0.937 67 K CB -0.045 32.441 32.500 -0.023 0.000 0.721 67 K HN 0.017 nan 8.250 nan 0.000 0.440 68 K N 1.009 121.420 120.400 0.019 0.000 2.059 68 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 68 K C 2.163 178.821 176.600 0.097 0.000 1.050 68 K CA 1.528 57.846 56.287 0.053 0.000 0.927 68 K CB -0.322 32.234 32.500 0.092 0.000 0.714 68 K HN 0.222 nan 8.250 nan 0.000 0.447 69 R N 0.273 120.821 120.500 0.079 0.000 2.092 69 R HA -0.014 4.326 4.340 -0.000 0.000 0.231 69 R C 2.409 178.741 176.300 0.055 0.000 1.119 69 R CA 1.030 57.174 56.100 0.074 0.000 0.970 69 R CB -0.340 29.991 30.300 0.053 0.000 0.864 69 R HN 0.205 nan 8.270 nan 0.000 0.440 70 A N 0.203 123.053 122.820 0.050 0.000 2.015 70 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 70 A C 1.770 179.382 177.584 0.047 0.000 1.163 70 A CA 0.917 52.977 52.037 0.040 0.000 0.646 70 A CB -0.468 18.555 19.000 0.038 0.000 0.806 70 A HN 0.438 nan 8.150 nan 0.000 0.448 71 Y N -0.205 120.037 120.300 -0.098 0.000 2.546 71 Y HA 0.293 4.843 4.550 -0.000 0.000 0.287 71 Y C 1.562 177.365 175.900 -0.163 0.000 1.158 71 Y CA 0.632 58.629 58.100 -0.171 0.000 1.307 71 Y CB 0.020 38.303 38.460 -0.295 0.000 1.036 71 Y HN 0.448 nan 8.280 nan 0.000 0.532 72 G N -0.753 108.017 108.800 -0.049 0.000 2.179 72 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 72 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 72 G C -0.113 174.933 174.900 0.244 0.000 0.990 72 G CA 0.146 45.258 45.100 0.020 0.000 0.646 72 G HN 0.425 nan 8.290 nan 0.000 0.517 73 H N -0.290 118.831 119.070 0.086 0.000 2.499 73 H HA 0.639 5.195 4.556 -0.000 0.000 0.352 73 H C 1.318 176.679 175.328 0.055 0.000 1.237 73 H CA 0.177 56.276 56.048 0.084 0.000 1.343 73 H CB 0.431 30.274 29.762 0.135 0.000 1.578 73 H HN 0.347 nan 8.280 nan 0.000 0.577 74 Q N -0.488 119.404 119.800 0.155 0.000 2.481 74 Q HA -0.213 4.127 4.340 -0.000 0.000 0.272 74 Q C -0.436 175.601 176.000 0.061 0.000 1.157 74 Q CA 0.893 56.747 55.803 0.085 0.000 0.935 74 Q CB -0.889 27.901 28.738 0.088 0.000 1.338 74 Q HN 0.556 nan 8.270 nan 0.000 0.494 75 K N -0.565 119.869 120.400 0.057 0.000 2.972 75 K HA 0.264 4.584 4.320 -0.000 0.000 0.209 75 K C 0.540 177.155 176.600 0.025 0.000 1.128 75 K CA 0.226 56.537 56.287 0.039 0.000 1.024 75 K CB 1.172 33.698 32.500 0.043 0.000 0.754 75 K HN 0.235 nan 8.250 nan 0.000 0.454 76 G N 0.218 109.028 108.800 0.017 0.000 2.621 76 G HA2 0.264 4.224 3.960 -0.000 0.000 0.271 76 G HA3 0.264 4.224 3.960 -0.000 0.000 0.271 76 G C 1.054 175.958 174.900 0.006 0.000 1.236 76 G CA -0.066 45.037 45.100 0.006 0.000 0.958 76 G HN 0.177 nan 8.290 nan 0.000 0.512 77 A N -0.588 122.234 122.820 0.003 0.000 2.024 77 A HA 0.043 4.363 4.320 -0.000 0.000 0.220 77 A C 2.437 180.022 177.584 0.003 0.000 1.164 77 A CA 2.219 54.258 52.037 0.003 0.000 0.643 77 A CB -0.673 18.327 19.000 0.001 0.000 0.806 77 A HN 1.047 nan 8.150 nan 0.000 0.451 78 G N -1.839 106.962 108.800 0.002 0.000 2.650 78 G HA2 0.101 4.061 3.960 -0.000 0.000 0.214 78 G HA3 0.101 4.061 3.960 -0.000 0.000 0.214 78 G C 1.410 176.313 174.900 0.006 0.000 1.136 78 G CA 1.006 46.108 45.100 0.003 0.000 0.789 78 G HN 0.477 nan 8.290 nan 0.000 0.536 79 S N -0.332 115.373 115.700 0.008 0.000 2.511 79 S HA 0.221 4.691 4.470 -0.000 0.000 0.214 79 S C 1.067 175.674 174.600 0.011 0.000 0.997 79 S CA -0.475 57.732 58.200 0.011 0.000 0.908 79 S CB 0.364 63.574 63.200 0.016 0.000 0.803 79 S HN 0.324 nan 8.310 nan 0.000 0.504 80 R N 1.076 121.582 120.500 0.010 0.000 2.441 80 R HA 0.344 4.684 4.340 -0.000 0.000 0.284 80 R C 0.547 176.852 176.300 0.007 0.000 1.070 80 R CA -0.074 56.031 56.100 0.009 0.000 1.047 80 R CB 0.533 30.838 30.300 0.008 0.000 1.016 80 R HN -0.097 nan 8.270 nan 0.000 0.477 81 K N 0.457 120.861 120.400 0.007 0.000 2.504 81 K HA 0.195 4.515 4.320 -0.000 0.000 0.203 81 K C 0.440 177.044 176.600 0.005 0.000 1.350 81 K CA 0.418 56.709 56.287 0.006 0.000 0.953 81 K CB 0.942 33.446 32.500 0.006 0.000 1.243 81 K HN 0.700 nan 8.250 nan 0.000 0.534 82 G N 0.666 109.469 108.800 0.006 0.000 2.477 82 G HA2 0.333 4.293 3.960 -0.000 0.000 0.304 82 G HA3 0.333 4.293 3.960 -0.000 0.000 0.304 82 G C -0.785 174.118 174.900 0.005 0.000 1.175 82 G CA -0.363 44.740 45.100 0.005 0.000 0.907 82 G HN 0.033 nan 8.290 nan 0.000 0.509 83 K N -0.232 120.170 120.400 0.004 0.000 2.234 83 K HA 0.385 4.705 4.320 -0.000 0.000 0.251 83 K C 1.548 178.151 176.600 0.005 0.000 1.011 83 K CA 0.685 56.974 56.287 0.003 0.000 0.889 83 K CB 0.617 33.118 32.500 0.002 0.000 1.011 83 K HN 0.381 nan 8.250 nan 0.000 0.505 84 A N 1.700 124.523 122.820 0.004 0.000 1.858 84 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 84 A C 2.018 179.607 177.584 0.008 0.000 1.190 84 A CA 2.042 54.083 52.037 0.006 0.000 0.617 84 A CB -1.413 17.590 19.000 0.005 0.000 0.827 84 A HN 0.847 nan 8.150 nan 0.000 0.443 85 G N -1.138 107.666 108.800 0.006 0.000 2.535 85 G HA2 0.112 4.072 3.960 -0.000 0.000 0.218 85 G HA3 0.112 4.072 3.960 -0.000 0.000 0.218 85 G C 1.397 176.303 174.900 0.009 0.000 1.122 85 G CA 1.264 46.369 45.100 0.008 0.000 0.769 85 G HN 0.779 nan 8.290 nan 0.000 0.549 86 A N 0.629 123.453 122.820 0.008 0.000 1.943 86 A HA 0.222 4.542 4.320 -0.000 0.000 0.213 86 A C 2.375 179.965 177.584 0.010 0.000 1.181 86 A CA 0.778 52.820 52.037 0.008 0.000 0.653 86 A CB -0.139 18.865 19.000 0.007 0.000 0.833 86 A HN 0.297 nan 8.150 nan 0.000 0.451 87 R N -1.012 119.494 120.500 0.010 0.000 2.148 87 R HA 0.004 4.344 4.340 -0.000 0.000 0.223 87 R C 0.724 177.032 176.300 0.013 0.000 1.088 87 R CA 1.196 57.302 56.100 0.011 0.000 0.985 87 R CB 0.041 30.347 30.300 0.011 0.000 0.880 87 R HN 0.638 nan 8.270 nan 0.000 0.451 88 Q N 0.598 120.406 119.800 0.014 0.000 2.275 88 Q HA 0.122 4.462 4.340 -0.000 0.000 0.258 88 Q C -1.575 174.438 176.000 0.021 0.000 0.960 88 Q CA -0.407 55.406 55.803 0.018 0.000 0.801 88 Q CB 1.393 30.142 28.738 0.018 0.000 1.302 88 Q HN 0.093 nan 8.270 nan 0.000 0.433 89 N N 2.226 120.941 118.700 0.024 0.000 2.431 89 N HA -0.024 4.716 4.740 -0.000 0.000 0.265 89 N C 0.978 176.514 175.510 0.042 0.000 1.184 89 N CA 0.572 53.639 53.050 0.029 0.000 0.943 89 N CB 0.869 39.373 38.487 0.029 0.000 1.080 89 N HN 0.785 nan 8.380 nan 0.000 0.477 90 S N 4.376 120.100 115.700 0.039 0.000 2.359 90 S HA -0.189 4.281 4.470 -0.000 0.000 0.224 90 S C 1.757 176.414 174.600 0.095 0.000 1.035 90 S CA 0.722 58.955 58.200 0.055 0.000 1.018 90 S CB -0.202 63.014 63.200 0.026 0.000 0.876 90 S HN 0.601 nan 8.310 nan 0.000 0.448 91 K N 1.242 121.688 120.400 0.078 0.000 2.063 91 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 91 K C 2.195 178.899 176.600 0.173 0.000 1.048 91 K CA 1.756 58.117 56.287 0.123 0.000 0.928 91 K CB -0.357 32.188 32.500 0.074 0.000 0.713 91 K HN 0.622 nan 8.250 nan 0.000 0.442 92 E N 0.145 120.408 120.200 0.105 0.000 2.106 92 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 92 E C 1.694 178.339 176.600 0.074 0.000 0.984 92 E CA 1.344 57.791 56.400 0.078 0.000 0.806 92 E CB -0.054 29.674 29.700 0.047 0.000 0.750 92 E HN 0.322 nan 8.360 nan 0.000 0.458 93 D N 0.155 120.608 120.400 0.089 0.000 2.117 93 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 93 D C 1.578 177.941 176.300 0.104 0.000 0.987 93 D CA 1.027 55.073 54.000 0.077 0.000 0.829 93 D CB -0.139 40.708 40.800 0.078 0.000 0.961 93 D HN 0.326 nan 8.370 nan 0.000 0.460 94 W N 1.536 122.829 121.300 -0.013 0.000 2.402 94 W HA -0.115 4.545 4.660 0.000 0.000 0.286 94 W C 1.350 177.858 176.519 -0.018 0.000 1.221 94 W CA 1.008 58.342 57.345 -0.017 0.000 1.257 94 W CB -0.104 29.344 29.460 -0.021 0.000 1.120 94 W HN 0.073 nan 8.180 nan 0.000 0.551 95 E N 0.313 120.447 120.200 -0.111 0.000 2.072 95 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 95 E C 2.399 178.862 176.600 -0.229 0.000 0.985 95 E CA 1.537 57.800 56.400 -0.229 0.000 0.801 95 E CB -0.469 29.213 29.700 -0.031 0.000 0.750 95 E HN 0.047 nan 8.360 nan 0.000 0.452 96 S N 0.440 116.064 115.700 -0.126 0.000 2.348 96 S HA -0.170 4.300 4.470 -0.000 0.000 0.221 96 S C 1.952 176.461 174.600 -0.150 0.000 1.033 96 S CA 1.185 59.324 58.200 -0.103 0.000 1.010 96 S CB -0.003 63.169 63.200 -0.047 0.000 0.891 96 S HN 0.131 nan 8.310 nan 0.000 0.442 97 R N 0.324 120.725 120.500 -0.165 0.000 2.088 97 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 97 R C 2.287 178.406 176.300 -0.303 0.000 1.136 97 R CA 1.687 57.680 56.100 -0.179 0.000 0.926 97 R CB -0.626 29.610 30.300 -0.108 0.000 0.837 97 R HN 0.360 nan 8.270 nan 0.000 0.429 98 I N 1.325 121.542 120.570 -0.587 0.000 2.335 98 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 98 I C 2.117 177.979 176.117 -0.426 0.000 1.129 98 I CA 1.525 62.404 61.300 -0.702 0.000 1.402 98 I CB -0.476 36.688 38.000 -1.392 0.000 1.069 98 I HN 0.215 nan 8.210 nan 0.000 0.424 99 R N 0.001 120.303 120.500 -0.330 0.000 2.073 99 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 99 R C 2.324 178.542 176.300 -0.137 0.000 1.120 99 R CA 1.380 57.364 56.100 -0.194 0.000 0.967 99 R CB -0.319 29.896 30.300 -0.143 0.000 0.862 99 R HN 0.360 nan 8.270 nan 0.000 0.436 100 A N 1.235 123.974 122.820 -0.134 0.000 1.883 100 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 100 A C 2.044 179.574 177.584 -0.090 0.000 1.186 100 A CA 1.390 53.372 52.037 -0.092 0.000 0.624 100 A CB -0.459 18.492 19.000 -0.082 0.000 0.822 100 A HN 0.343 nan 8.150 nan 0.000 0.444 101 Q N -0.960 118.765 119.800 -0.126 0.000 2.119 101 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 101 Q C 2.267 178.204 176.000 -0.106 0.000 0.972 101 Q CA 1.395 57.123 55.803 -0.124 0.000 0.847 101 Q CB -0.142 28.515 28.738 -0.135 0.000 0.903 101 Q HN 0.604 nan 8.270 nan 0.000 0.433 102 R N -0.412 120.013 120.500 -0.125 0.000 2.189 102 R HA -0.021 4.319 4.340 -0.000 0.000 0.218 102 R C 1.975 178.318 176.300 0.072 0.000 1.074 102 R CA 1.250 57.322 56.100 -0.048 0.000 0.991 102 R CB 0.118 30.356 30.300 -0.104 0.000 0.883 102 R HN 0.184 nan 8.270 nan 0.000 0.457 103 T N 0.536 115.100 114.554 0.015 0.000 2.894 103 T HA -0.064 4.286 4.350 -0.000 0.000 0.258 103 T C 1.591 176.313 174.700 0.037 0.000 1.043 103 T CA 0.913 63.032 62.100 0.031 0.000 1.141 103 T CB 0.020 68.887 68.868 -0.002 0.000 0.873 103 T HN 0.022 nan 8.240 nan 0.000 0.449 104 K N 1.747 122.153 120.400 0.010 0.000 2.009 104 K HA 0.064 4.384 4.320 -0.000 0.000 0.210 104 K C 2.005 178.633 176.600 0.047 0.000 1.049 104 K CA 1.343 57.633 56.287 0.005 0.000 0.929 104 K CB -0.866 31.613 32.500 -0.035 0.000 0.714 104 K HN 0.276 nan 8.250 nan 0.000 0.440 105 L N 0.066 121.341 121.223 0.086 0.000 2.265 105 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 105 L C 2.685 179.758 176.870 0.339 0.000 1.117 105 L CA 1.122 56.088 54.840 0.209 0.000 0.782 105 L CB -0.345 41.838 42.059 0.206 0.000 0.914 105 L HN 0.238 nan 8.230 nan 0.000 0.441 106 R N 0.278 120.927 120.500 0.249 0.000 2.093 106 R HA -0.111 4.229 4.340 -0.000 0.000 0.224 106 R C 2.101 178.408 176.300 0.011 0.000 1.101 106 R CA 1.016 57.183 56.100 0.112 0.000 0.979 106 R CB 0.122 30.484 30.300 0.103 0.000 0.877 106 R HN 0.421 nan 8.270 nan 0.000 0.441 107 E N 0.441 120.659 120.200 0.030 0.000 2.047 107 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 107 E C 1.964 178.565 176.600 0.002 0.000 0.987 107 E CA 1.017 57.420 56.400 0.005 0.000 0.799 107 E CB -0.041 29.663 29.700 0.006 0.000 0.752 107 E HN 0.308 nan 8.360 nan 0.000 0.449 108 L N 0.715 121.953 121.223 0.024 0.000 2.265 108 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 108 L C 2.642 179.520 176.870 0.014 0.000 1.117 108 L CA 0.829 55.684 54.840 0.025 0.000 0.782 108 L CB -0.363 41.723 42.059 0.044 0.000 0.914 108 L HN 0.100 nan 8.230 nan 0.000 0.441 109 R N 0.265 120.757 120.500 -0.013 0.000 2.080 109 R HA -0.112 4.228 4.340 -0.000 0.000 0.222 109 R C 1.742 177.988 176.300 -0.089 0.000 1.107 109 R CA 1.329 57.378 56.100 -0.085 0.000 0.980 109 R CB 0.094 30.215 30.300 -0.299 0.000 0.879 109 R HN 0.220 nan 8.270 nan 0.000 0.439 110 D N 0.534 120.883 120.400 -0.084 0.000 2.117 110 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 110 D C 1.510 177.785 176.300 -0.041 0.000 0.987 110 D CA 1.119 55.080 54.000 -0.066 0.000 0.829 110 D CB -0.119 40.647 40.800 -0.055 0.000 0.961 110 D HN 0.329 nan 8.370 nan 0.000 0.460 111 E N -0.634 119.548 120.200 -0.029 0.000 2.267 111 E HA -0.107 4.243 4.350 -0.000 0.000 0.197 111 E C 1.274 177.865 176.600 -0.016 0.000 0.998 111 E CA 0.926 57.316 56.400 -0.018 0.000 0.830 111 E CB -0.009 29.685 29.700 -0.010 0.000 0.751 111 E HN 0.372 nan 8.360 nan 0.000 0.491 112 G N -0.642 108.147 108.800 -0.019 0.000 2.194 112 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.236 112 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.236 112 G C 1.063 175.962 174.900 -0.002 0.000 0.987 112 G CA 0.629 45.721 45.100 -0.013 0.000 0.635 112 G HN 0.329 nan 8.290 nan 0.000 0.520 113 T N 0.517 115.073 114.554 0.002 0.000 2.803 113 T HA 0.158 4.508 4.350 -0.000 0.000 0.269 113 T C 1.102 175.817 174.700 0.023 0.000 1.052 113 T CA 1.264 63.370 62.100 0.011 0.000 1.136 113 T CB 0.062 68.937 68.868 0.011 0.000 0.864 113 T HN 0.413 nan 8.240 nan 0.000 0.467 114 L N 1.482 122.725 121.223 0.033 0.000 2.346 114 L HA 0.451 4.791 4.340 -0.000 0.000 0.276 114 L C 0.192 177.092 176.870 0.050 0.000 1.006 114 L CA -0.958 53.918 54.840 0.061 0.000 0.817 114 L CB 1.988 44.117 42.059 0.115 0.000 1.272 114 L HN 0.096 nan 8.230 nan 0.000 0.421 115 S N -0.469 115.267 115.700 0.060 0.000 2.632 115 S HA 0.154 4.624 4.470 -0.000 0.000 0.271 115 S C 1.162 175.809 174.600 0.078 0.000 1.260 115 S CA -0.175 58.053 58.200 0.046 0.000 1.010 115 S CB 1.597 64.821 63.200 0.040 0.000 0.965 115 S HN 0.745 nan 8.310 nan 0.000 0.534 116 S N 1.534 117.262 115.700 0.047 0.000 2.423 116 S HA -0.221 4.249 4.470 -0.000 0.000 0.238 116 S C 1.821 176.504 174.600 0.137 0.000 1.028 116 S CA 1.500 59.744 58.200 0.073 0.000 1.000 116 S CB -1.340 61.873 63.200 0.021 0.000 0.797 116 S HN 1.029 nan 8.310 nan 0.000 0.487 117 S N 1.437 117.195 115.700 0.097 0.000 2.425 117 S HA 0.001 4.471 4.470 -0.000 0.000 0.225 117 S C 1.986 176.649 174.600 0.106 0.000 1.024 117 S CA 0.455 58.708 58.200 0.089 0.000 0.951 117 S CB -0.535 62.701 63.200 0.061 0.000 0.796 117 S HN 0.640 nan 8.310 nan 0.000 0.498 118 Q N -0.169 119.702 119.800 0.118 0.000 2.123 118 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 118 Q C 1.933 178.027 176.000 0.156 0.000 0.966 118 Q CA 1.452 57.329 55.803 0.123 0.000 0.845 118 Q CB -0.381 28.421 28.738 0.107 0.000 0.907 118 Q HN 0.745 nan 8.270 nan 0.000 0.439 119 Y N 1.594 121.926 120.300 0.053 0.000 2.089 119 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 119 Y C 2.471 178.426 175.900 0.092 0.000 1.139 119 Y CA 1.948 60.086 58.100 0.063 0.000 1.123 119 Y CB -0.145 38.331 38.460 0.026 0.000 0.980 119 Y HN -0.116 nan 8.280 nan 0.000 0.493 120 R N 0.799 121.326 120.500 0.046 0.000 2.117 120 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 120 R C 1.926 178.221 176.300 -0.010 0.000 1.143 120 R CA 2.225 58.291 56.100 -0.057 0.000 0.968 120 R CB -0.963 29.365 30.300 0.048 0.000 0.863 120 R HN 0.595 nan 8.270 nan 0.000 0.444 121 D N -0.844 119.583 120.400 0.046 0.000 2.097 121 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 121 D C 1.816 178.173 176.300 0.096 0.000 0.984 121 D CA 1.451 55.497 54.000 0.077 0.000 0.826 121 D CB 0.034 40.895 40.800 0.103 0.000 0.973 121 D HN 0.265 nan 8.370 nan 0.000 0.460 122 L N -0.584 120.696 121.223 0.096 0.000 2.027 122 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 122 L C 2.250 179.194 176.870 0.123 0.000 1.074 122 L CA 1.107 56.031 54.840 0.139 0.000 0.745 122 L CB -0.709 41.387 42.059 0.063 0.000 0.898 122 L HN 0.213 nan 8.230 nan 0.000 0.433 123 Y N 1.370 121.548 120.300 -0.204 0.000 2.069 123 Y HA -0.385 4.165 4.550 -0.000 0.000 0.278 123 Y C 2.300 178.149 175.900 -0.084 0.000 1.175 123 Y CA 2.124 60.076 58.100 -0.247 0.000 1.134 123 Y CB -0.136 37.993 38.460 -0.550 0.000 0.965 123 Y HN 0.245 nan 8.280 nan 0.000 0.498 124 D N -0.207 120.317 120.400 0.206 0.000 2.178 124 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 124 D C 1.980 178.306 176.300 0.042 0.000 0.980 124 D CA 1.462 55.545 54.000 0.138 0.000 0.842 124 D CB -0.167 40.695 40.800 0.104 0.000 0.948 124 D HN 0.415 nan 8.370 nan 0.000 0.472 125 K N 0.252 120.670 120.400 0.030 0.000 2.103 125 K HA 0.067 4.387 4.320 -0.000 0.000 0.204 125 K C 2.101 178.627 176.600 -0.123 0.000 1.052 125 K CA 0.897 57.128 56.287 -0.092 0.000 0.945 125 K CB -0.001 32.396 32.500 -0.173 0.000 0.722 125 K HN 0.016 nan 8.250 nan 0.000 0.443 126 A N 1.149 124.018 122.820 0.083 0.000 1.933 126 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 126 A C 2.331 179.933 177.584 0.030 0.000 1.175 126 A CA 1.895 54.013 52.037 0.135 0.000 0.628 126 A CB -1.043 18.020 19.000 0.104 0.000 0.814 126 A HN 0.426 nan 8.150 nan 0.000 0.444 127 G N -0.988 107.794 108.800 -0.031 0.000 2.484 127 G HA2 0.146 4.106 3.960 -0.000 0.000 0.218 127 G HA3 0.146 4.106 3.960 -0.000 0.000 0.218 127 G C 1.237 176.211 174.900 0.124 0.000 1.130 127 G CA 1.020 46.158 45.100 0.063 0.000 0.784 127 G HN 0.722 nan 8.290 nan 0.000 0.543 128 G N -0.476 108.340 108.800 0.026 0.000 3.042 128 G HA2 0.384 4.344 3.960 -0.000 0.000 0.212 128 G HA3 0.384 4.344 3.960 -0.000 0.000 0.212 128 G C 1.082 175.952 174.900 -0.049 0.000 1.166 128 G CA 0.449 45.531 45.100 -0.030 0.000 0.767 128 G HN 1.276 nan 8.290 nan 0.000 0.546 129 G N 0.419 109.238 108.800 0.033 0.000 2.289 129 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.280 129 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.280 129 G C 0.704 175.523 174.900 -0.135 0.000 1.089 129 G CA 0.340 45.473 45.100 0.056 0.000 0.939 129 G HN 0.360 nan 8.290 nan 0.000 0.499 130 E N -1.129 118.846 120.200 -0.374 0.000 2.385 130 E HA 0.154 4.504 4.350 -0.000 0.000 0.194 130 E C 0.534 176.650 176.600 -0.807 0.000 1.013 130 E CA 0.551 56.536 56.400 -0.692 0.000 0.866 130 E CB 0.188 29.248 29.700 -1.066 0.000 0.832 130 E HN 0.636 nan 8.360 nan 0.000 0.500 131 F N 0.786 120.693 119.950 -0.071 0.000 2.467 131 F HA 0.244 4.771 4.527 -0.000 0.000 0.336 131 F C 1.228 177.019 175.800 -0.015 0.000 1.123 131 F CA -1.019 56.946 58.000 -0.058 0.000 0.964 131 F CB 1.459 40.410 39.000 -0.082 0.000 1.136 131 F HN -0.301 nan 8.300 nan 0.000 0.447 132 D N 0.810 121.301 120.400 0.151 0.000 2.084 132 D HA -0.074 4.566 4.640 -0.000 0.000 0.196 132 D C 1.030 177.384 176.300 0.089 0.000 0.985 132 D CA 1.488 55.548 54.000 0.100 0.000 0.826 132 D CB 0.068 40.911 40.800 0.072 0.000 0.978 132 D HN 0.508 nan 8.370 nan 0.000 0.456 133 S N -1.514 114.236 115.700 0.084 0.000 2.851 133 S HA 0.399 4.869 4.470 -0.000 0.000 0.317 133 S C 1.042 175.653 174.600 0.020 0.000 1.144 133 S CA -0.723 57.500 58.200 0.039 0.000 0.862 133 S CB 1.534 64.749 63.200 0.025 0.000 1.259 133 S HN -0.135 nan 8.310 nan 0.000 0.564 134 V N 1.323 121.227 119.914 -0.016 0.000 2.307 134 V HA -0.044 4.076 4.120 -0.000 0.000 0.245 134 V C 3.064 179.134 176.094 -0.040 0.000 1.045 134 V CA 2.365 64.636 62.300 -0.048 0.000 1.024 134 V CB -1.639 30.157 31.823 -0.046 0.000 0.651 134 V HN 0.982 nan 8.190 nan 0.000 0.449 135 A N 0.051 122.864 122.820 -0.013 0.000 1.917 135 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 135 A C 2.026 179.621 177.584 0.017 0.000 1.182 135 A CA 2.440 54.476 52.037 -0.001 0.000 0.633 135 A CB -0.746 18.259 19.000 0.008 0.000 0.819 135 A HN 0.606 nan 8.150 nan 0.000 0.448 136 D N -0.949 119.476 120.400 0.042 0.000 2.178 136 D HA -0.106 4.534 4.640 -0.000 0.000 0.202 136 D C 1.751 178.117 176.300 0.110 0.000 0.974 136 D CA 1.110 55.170 54.000 0.099 0.000 0.841 136 D CB -0.146 40.736 40.800 0.137 0.000 0.953 136 D HN 0.304 nan 8.370 nan 0.000 0.478 137 L N 0.818 122.017 121.223 -0.040 0.000 2.027 137 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 137 L C 1.896 178.652 176.870 -0.190 0.000 1.074 137 L CA 1.800 56.404 54.840 -0.394 0.000 0.745 137 L CB -0.653 41.084 42.059 -0.536 0.000 0.898 137 L HN 0.007 nan 8.230 nan 0.000 0.433 138 E N -0.450 119.693 120.200 -0.095 0.000 2.058 138 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 138 E C 2.291 178.898 176.600 0.012 0.000 0.997 138 E CA 1.495 57.871 56.400 -0.040 0.000 0.801 138 E CB -0.228 29.455 29.700 -0.028 0.000 0.746 138 E HN 0.463 nan 8.360 nan 0.000 0.450 139 R N -0.274 120.252 120.500 0.042 0.000 2.127 139 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 139 R C 2.262 178.625 176.300 0.105 0.000 1.134 139 R CA 1.501 57.641 56.100 0.067 0.000 0.975 139 R CB -0.327 30.021 30.300 0.081 0.000 0.865 139 R HN 0.321 nan 8.270 nan 0.000 0.447 140 Y N 1.094 121.416 120.300 0.036 0.000 2.243 140 Y HA -0.089 4.461 4.550 0.000 0.000 0.293 140 Y C 1.979 177.903 175.900 0.040 0.000 1.124 140 Y CA 1.203 59.357 58.100 0.089 0.000 1.159 140 Y CB -0.088 38.523 38.460 0.252 0.000 1.008 140 Y HN -0.108 nan 8.280 nan 0.000 0.527 141 I N 0.274 120.909 120.570 0.109 0.000 2.099 141 I HA -0.305 3.865 4.170 -0.000 0.000 0.239 141 I C 0.325 176.407 176.117 -0.058 0.000 1.066 141 I CA 1.511 62.822 61.300 0.018 0.000 1.324 141 I CB -0.600 37.409 38.000 0.016 0.000 1.037 141 I HN 0.133 nan 8.210 nan 0.000 0.401 142 D N 2.834 123.212 120.400 -0.036 0.000 2.540 142 D HA 0.373 5.013 4.640 -0.000 0.000 0.237 142 D C 0.487 176.748 176.300 -0.064 0.000 1.181 142 D CA 0.828 54.804 54.000 -0.039 0.000 1.119 142 D CB -0.354 40.435 40.800 -0.019 0.000 1.119 142 D HN 0.423 nan 8.370 nan 0.000 0.498 143 A N 0.000 122.761 122.820 -0.098 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.968 52.037 -0.115 0.000 0.836 143 A CB 0.000 18.961 19.000 -0.066 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486