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 3ccr_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 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 D N 1.969 122.379 120.400 0.015 0.000 2.421 2 D HA 0.349 4.989 4.640 -0.000 0.000 0.254 2 D C 0.429 176.756 176.300 0.044 0.000 1.238 2 D CA -0.557 53.456 54.000 0.022 0.000 0.919 2 D CB 1.146 41.954 40.800 0.014 0.000 1.152 2 D HN 0.615 nan 8.370 nan 0.000 0.552 3 L N 2.358 123.625 121.223 0.073 0.000 2.653 3 L HA 0.032 4.372 4.340 -0.000 0.000 0.231 3 L C 2.228 179.184 176.870 0.145 0.000 1.153 3 L CA -0.006 54.930 54.840 0.160 0.000 0.933 3 L CB -0.031 42.210 42.059 0.302 0.000 1.175 3 L HN 0.262 nan 8.230 nan 0.000 0.473 4 S N 0.477 116.208 115.700 0.051 0.000 2.382 4 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 4 S C 2.207 176.828 174.600 0.035 0.000 1.027 4 S CA 0.983 59.188 58.200 0.009 0.000 0.991 4 S CB -0.217 62.980 63.200 -0.005 0.000 0.823 4 S HN 0.391 nan 8.310 nan 0.000 0.469 5 A N 1.698 124.551 122.820 0.056 0.000 1.877 5 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 5 A C 2.326 179.966 177.584 0.093 0.000 1.186 5 A CA 1.812 53.883 52.037 0.056 0.000 0.620 5 A CB -0.989 18.038 19.000 0.045 0.000 0.822 5 A HN 0.534 nan 8.150 nan 0.000 0.443 6 Q N 0.049 119.943 119.800 0.157 0.000 2.084 6 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 6 Q C 2.044 178.271 176.000 0.378 0.000 0.978 6 Q CA 1.568 57.519 55.803 0.246 0.000 0.844 6 Q CB -0.193 28.704 28.738 0.265 0.000 0.898 6 Q HN 0.471 nan 8.270 nan 0.000 0.426 7 K N 0.293 120.849 120.400 0.260 0.000 2.152 7 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 7 K C 2.011 178.627 176.600 0.025 0.000 1.048 7 K CA 1.168 57.426 56.287 -0.047 0.000 0.933 7 K CB -0.157 32.170 32.500 -0.289 0.000 0.721 7 K HN 0.210 nan 8.250 nan 0.000 0.447 8 R N 0.849 121.377 120.500 0.046 0.000 2.066 8 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 8 R C 2.418 178.752 176.300 0.056 0.000 1.131 8 R CA 0.917 57.038 56.100 0.035 0.000 0.955 8 R CB -0.204 30.112 30.300 0.027 0.000 0.851 8 R HN 0.061 nan 8.270 nan 0.000 0.432 9 L N 0.443 121.713 121.223 0.079 0.000 2.093 9 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 9 L C 2.709 179.634 176.870 0.092 0.000 1.085 9 L CA 1.136 56.020 54.840 0.073 0.000 0.755 9 L CB -0.487 41.612 42.059 0.067 0.000 0.904 9 L HN 0.331 nan 8.230 nan 0.000 0.435 10 A N 0.070 122.981 122.820 0.151 0.000 1.972 10 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 10 A C 2.461 180.119 177.584 0.123 0.000 1.169 10 A CA 1.687 53.832 52.037 0.180 0.000 0.635 10 A CB -0.559 18.664 19.000 0.373 0.000 0.810 10 A HN 0.400 nan 8.150 nan 0.000 0.446 11 A N -0.769 122.104 122.820 0.088 0.000 2.067 11 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 11 A C 1.786 179.397 177.584 0.045 0.000 1.156 11 A CA 1.729 53.799 52.037 0.056 0.000 0.683 11 A CB -0.326 18.692 19.000 0.030 0.000 0.808 11 A HN 0.472 nan 8.150 nan 0.000 0.455 12 D N -1.035 119.392 120.400 0.045 0.000 2.213 12 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 12 D C 1.814 178.135 176.300 0.036 0.000 0.961 12 D CA 1.220 55.241 54.000 0.034 0.000 0.853 12 D CB 0.082 40.900 40.800 0.030 0.000 0.967 12 D HN 0.106 nan 8.370 nan 0.000 0.496 13 V N 0.155 120.096 119.914 0.045 0.000 2.256 13 V HA -0.050 4.070 4.120 -0.000 0.000 0.240 13 V C 2.319 178.439 176.094 0.044 0.000 1.036 13 V CA 1.087 63.412 62.300 0.042 0.000 1.008 13 V CB -0.413 31.436 31.823 0.044 0.000 0.648 13 V HN 0.207 nan 8.190 nan 0.000 0.453 14 L N 0.404 121.663 121.223 0.059 0.000 2.450 14 L HA -0.069 4.271 4.340 -0.000 0.000 0.224 14 L C 1.206 178.103 176.870 0.044 0.000 1.149 14 L CA 1.527 56.401 54.840 0.058 0.000 0.816 14 L CB -0.651 41.456 42.059 0.081 0.000 0.932 14 L HN 0.592 nan 8.230 nan 0.000 0.449 15 D N 0.720 121.143 120.400 0.039 0.000 2.812 15 D HA -0.172 4.468 4.640 -0.000 0.000 0.237 15 D C -0.909 175.407 176.300 0.027 0.000 1.162 15 D CA 0.221 54.239 54.000 0.029 0.000 0.740 15 D CB -0.406 40.408 40.800 0.023 0.000 1.000 15 D HN 0.039 nan 8.370 nan 0.000 0.416 16 V N -0.167 119.765 119.914 0.030 0.000 3.178 16 V HA 0.621 4.741 4.120 -0.000 0.000 0.302 16 V C 1.015 177.121 176.094 0.021 0.000 1.262 16 V CA -0.473 61.843 62.300 0.026 0.000 1.030 16 V CB 2.032 33.875 31.823 0.033 0.000 1.074 16 V HN 0.325 nan 8.190 nan 0.000 0.438 17 G N 0.872 109.681 108.800 0.014 0.000 2.380 17 G HA2 0.193 4.153 3.960 -0.000 0.000 0.242 17 G HA3 0.193 4.153 3.960 -0.000 0.000 0.242 17 G C 0.667 175.568 174.900 0.002 0.000 1.298 17 G CA -0.044 45.060 45.100 0.007 0.000 0.878 17 G HN 0.878 nan 8.290 nan 0.000 0.542 18 K N 1.681 122.076 120.400 -0.008 0.000 2.107 18 K HA -0.195 4.125 4.320 -0.000 0.000 0.211 18 K C 1.936 178.510 176.600 -0.044 0.000 1.049 18 K CA 1.771 58.040 56.287 -0.031 0.000 0.927 18 K CB -0.056 32.421 32.500 -0.039 0.000 0.714 18 K HN 0.542 nan 8.250 nan 0.000 0.452 19 N N 0.563 119.247 118.700 -0.027 0.000 2.573 19 N HA -0.106 4.634 4.740 -0.000 0.000 0.187 19 N C 1.239 176.746 175.510 -0.005 0.000 1.107 19 N CA 0.621 53.657 53.050 -0.023 0.000 0.918 19 N CB 0.103 38.582 38.487 -0.014 0.000 0.966 19 N HN 0.241 nan 8.380 nan 0.000 0.448 20 R N 0.585 121.089 120.500 0.006 0.000 2.365 20 R HA 0.099 4.439 4.340 -0.000 0.000 0.223 20 R C 0.480 176.818 176.300 0.064 0.000 0.899 20 R CA -0.130 55.988 56.100 0.031 0.000 1.059 20 R CB 0.708 31.024 30.300 0.026 0.000 1.086 20 R HN -0.011 nan 8.270 nan 0.000 0.522 21 V N -0.695 119.246 119.914 0.044 0.000 2.649 21 V HA 0.279 4.399 4.120 -0.000 0.000 0.292 21 V C -1.023 175.163 176.094 0.152 0.000 1.055 21 V CA -0.645 61.717 62.300 0.103 0.000 1.023 21 V CB 1.103 32.967 31.823 0.069 0.000 0.992 21 V HN 0.289 nan 8.190 nan 0.000 0.480 22 W N 6.599 127.955 121.300 0.094 0.000 2.532 22 W HA 0.714 5.374 4.660 0.000 0.000 0.321 22 W C -1.652 175.111 176.519 0.406 0.000 1.037 22 W CA -1.261 56.166 57.345 0.135 0.000 1.220 22 W CB 1.814 31.331 29.460 0.094 0.000 1.361 22 W HN 0.513 nan 8.180 nan 0.000 0.468 23 F N 6.275 125.949 119.950 -0.459 0.000 2.325 23 F HA 0.168 4.695 4.527 -0.000 0.000 0.369 23 F C 0.547 175.749 175.800 -0.996 0.000 1.095 23 F CA -1.783 55.893 58.000 -0.540 0.000 1.082 23 F CB 0.111 38.944 39.000 -0.278 0.000 1.289 23 F HN 0.337 nan 8.300 nan 0.000 0.462 24 N N 5.536 123.486 118.700 -1.250 0.000 2.223 24 N HA -0.079 4.661 4.740 -0.000 0.000 0.271 24 N C -1.747 173.475 175.510 -0.479 0.000 1.315 24 N CA -0.745 51.615 53.050 -1.150 0.000 0.835 24 N CB 0.874 38.994 38.487 -0.612 0.000 1.066 24 N HN 0.193 nan 8.380 nan 0.000 0.486 25 P HA -0.141 nan 4.420 nan 0.000 0.216 25 P C 0.472 177.710 177.300 -0.103 0.000 1.153 25 P CA 1.435 64.443 63.100 -0.154 0.000 0.858 25 P CB 0.156 31.808 31.700 -0.079 0.000 0.789 26 E N -0.730 119.420 120.200 -0.083 0.000 2.333 26 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 26 E C 0.939 177.503 176.600 -0.060 0.000 1.007 26 E CA 0.656 57.028 56.400 -0.046 0.000 0.845 26 E CB -0.202 29.492 29.700 -0.009 0.000 0.766 26 E HN 0.314 nan 8.360 nan 0.000 0.507 27 R N 0.350 120.790 120.500 -0.101 0.000 2.748 27 R HA 0.172 4.512 4.340 -0.000 0.000 0.395 27 R C 0.971 177.201 176.300 -0.116 0.000 1.128 27 R CA -0.098 55.941 56.100 -0.101 0.000 1.042 27 R CB 0.380 30.615 30.300 -0.108 0.000 1.392 27 R HN 0.153 nan 8.270 nan 0.000 0.582 28 Q N 0.371 120.116 119.800 -0.092 0.000 2.030 28 Q HA -0.131 4.208 4.340 -0.000 0.000 0.204 28 Q C 2.150 178.111 176.000 -0.065 0.000 0.986 28 Q CA 1.941 57.701 55.803 -0.072 0.000 0.843 28 Q CB -0.149 28.563 28.738 -0.042 0.000 0.904 28 Q HN 0.523 nan 8.270 nan 0.000 0.420 29 G N 1.200 109.969 108.800 -0.052 0.000 2.469 29 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 29 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 29 G C 0.953 175.821 174.900 -0.054 0.000 1.136 29 G CA 1.228 46.302 45.100 -0.043 0.000 0.759 29 G HN 0.286 nan 8.290 nan 0.000 0.562 30 D N 0.316 120.675 120.400 -0.069 0.000 2.194 30 D HA 0.003 4.643 4.640 -0.000 0.000 0.204 30 D C 2.512 178.748 176.300 -0.107 0.000 0.964 30 D CA 0.390 54.344 54.000 -0.077 0.000 0.846 30 D CB 0.108 40.863 40.800 -0.076 0.000 0.962 30 D HN 0.392 nan 8.370 nan 0.000 0.490 31 I N 1.164 121.646 120.570 -0.147 0.000 2.584 31 I HA -0.102 4.068 4.170 -0.000 0.000 0.255 31 I C 2.531 178.571 176.117 -0.127 0.000 1.145 31 I CA 0.293 61.464 61.300 -0.214 0.000 1.462 31 I CB -0.123 37.647 38.000 -0.383 0.000 1.102 31 I HN -0.127 nan 8.210 nan 0.000 0.433 32 A N 0.923 123.698 122.820 -0.075 0.000 1.902 32 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 32 A C 1.827 179.392 177.584 -0.032 0.000 1.181 32 A CA 1.978 53.995 52.037 -0.034 0.000 0.623 32 A CB -0.496 18.490 19.000 -0.023 0.000 0.818 32 A HN 0.332 nan 8.150 nan 0.000 0.443 33 D N 0.255 120.630 120.400 -0.042 0.000 2.312 33 D HA 0.141 4.781 4.640 -0.000 0.000 0.211 33 D C 0.947 177.226 176.300 -0.036 0.000 0.964 33 D CA 0.923 54.903 54.000 -0.034 0.000 0.877 33 D CB -0.412 40.368 40.800 -0.034 0.000 0.924 33 D HN 0.406 nan 8.370 nan 0.000 0.515 34 A N 1.295 124.083 122.820 -0.053 0.000 2.473 34 A HA 0.080 4.400 4.320 -0.000 0.000 0.282 34 A C 1.187 178.754 177.584 -0.029 0.000 1.163 34 A CA -0.093 51.913 52.037 -0.053 0.000 0.827 34 A CB -0.186 18.760 19.000 -0.090 0.000 1.098 34 A HN -0.025 nan 8.150 nan 0.000 0.515 35 I N 2.014 122.572 120.570 -0.019 0.000 2.499 35 I HA -0.013 4.157 4.170 -0.000 0.000 0.243 35 I C 1.842 177.958 176.117 -0.002 0.000 1.085 35 I CA 1.820 63.115 61.300 -0.008 0.000 1.422 35 I CB -1.396 36.600 38.000 -0.007 0.000 1.165 35 I HN 0.692 nan 8.210 nan 0.000 0.440 36 T N -1.372 113.180 114.554 -0.005 0.000 2.849 36 T HA 0.319 4.669 4.350 -0.000 0.000 0.276 36 T C 1.238 175.939 174.700 0.001 0.000 0.971 36 T CA -0.496 61.604 62.100 0.000 0.000 0.949 36 T CB 1.613 70.480 68.868 -0.001 0.000 1.093 36 T HN 0.040 nan 8.240 nan 0.000 0.545 37 R N -0.125 120.379 120.500 0.006 0.000 2.092 37 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 37 R C 2.422 178.725 176.300 0.005 0.000 1.119 37 R CA 1.337 57.443 56.100 0.010 0.000 0.970 37 R CB -0.354 29.953 30.300 0.013 0.000 0.864 37 R HN 0.753 nan 8.270 nan 0.000 0.440 38 E N 1.172 121.373 120.200 0.001 0.000 2.077 38 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 38 E C 1.217 177.813 176.600 -0.008 0.000 0.989 38 E CA 1.671 58.070 56.400 -0.001 0.000 0.800 38 E CB -0.161 29.538 29.700 -0.002 0.000 0.746 38 E HN 0.161 nan 8.360 nan 0.000 0.452 39 D N -0.550 119.842 120.400 -0.013 0.000 2.133 39 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 39 D C 1.984 178.263 176.300 -0.035 0.000 0.997 39 D CA 1.310 55.295 54.000 -0.025 0.000 0.840 39 D CB -0.321 40.462 40.800 -0.028 0.000 0.947 39 D HN 0.127 nan 8.370 nan 0.000 0.452 40 V N 0.877 120.775 119.914 -0.028 0.000 2.307 40 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 40 V C 2.447 178.531 176.094 -0.017 0.000 1.045 40 V CA 1.576 63.857 62.300 -0.033 0.000 1.024 40 V CB -0.349 31.474 31.823 -0.001 0.000 0.651 40 V HN 0.149 nan 8.190 nan 0.000 0.449 41 R N -0.073 120.426 120.500 -0.001 0.000 2.096 41 R HA -0.261 4.079 4.340 -0.000 0.000 0.240 41 R C 2.362 178.663 176.300 0.001 0.000 1.139 41 R CA 2.046 58.150 56.100 0.007 0.000 0.952 41 R CB -0.436 29.869 30.300 0.008 0.000 0.854 41 R HN 0.653 nan 8.270 nan 0.000 0.436 42 E N 1.081 121.276 120.200 -0.008 0.000 2.058 42 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 42 E C 1.963 178.554 176.600 -0.014 0.000 0.997 42 E CA 1.165 57.558 56.400 -0.011 0.000 0.801 42 E CB -0.045 29.646 29.700 -0.016 0.000 0.746 42 E HN 0.286 nan 8.360 nan 0.000 0.450 43 L N 0.111 121.315 121.223 -0.032 0.000 2.201 43 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 43 L C 2.431 179.295 176.870 -0.010 0.000 1.105 43 L CA 0.352 55.166 54.840 -0.044 0.000 0.775 43 L CB -0.126 41.869 42.059 -0.107 0.000 0.913 43 L HN 0.133 nan 8.230 nan 0.000 0.440 44 V N -0.135 119.781 119.914 0.005 0.000 2.343 44 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 44 V C 1.993 178.110 176.094 0.039 0.000 1.051 44 V CA 1.873 64.197 62.300 0.039 0.000 1.036 44 V CB -0.451 31.397 31.823 0.042 0.000 0.654 44 V HN 0.444 nan 8.190 nan 0.000 0.451 45 D N -0.196 120.218 120.400 0.023 0.000 2.178 45 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 45 D C 2.097 178.411 176.300 0.023 0.000 0.974 45 D CA 0.896 54.909 54.000 0.021 0.000 0.841 45 D CB -0.184 40.624 40.800 0.012 0.000 0.953 45 D HN 0.527 nan 8.370 nan 0.000 0.478 46 E N -0.252 119.960 120.200 0.021 0.000 2.418 46 E HA 0.088 4.438 4.350 -0.000 0.000 0.197 46 E C 1.190 177.820 176.600 0.049 0.000 1.026 46 E CA 0.473 56.888 56.400 0.024 0.000 0.862 46 E CB 0.115 29.821 29.700 0.010 0.000 0.799 46 E HN 0.308 nan 8.360 nan 0.000 0.518 47 G N 0.427 109.269 108.800 0.070 0.000 2.143 47 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.249 47 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.249 47 G C 0.930 175.966 174.900 0.228 0.000 0.981 47 G CA 0.375 45.548 45.100 0.121 0.000 0.665 47 G HN 0.418 nan 8.290 nan 0.000 0.528 48 A N -0.812 122.094 122.820 0.143 0.000 2.067 48 A HA 0.609 4.929 4.320 -0.000 0.000 0.217 48 A C 1.058 178.698 177.584 0.094 0.000 1.156 48 A CA 1.136 53.228 52.037 0.092 0.000 0.683 48 A CB 0.148 19.121 19.000 -0.044 0.000 0.808 48 A HN 0.772 nan 8.150 nan 0.000 0.455 49 I N 0.177 120.840 120.570 0.156 0.000 2.447 49 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 49 I C -0.812 175.501 176.117 0.326 0.000 1.023 49 I CA -0.288 61.145 61.300 0.223 0.000 1.083 49 I CB 1.799 39.823 38.000 0.040 0.000 1.245 49 I HN 0.287 nan 8.210 nan 0.000 0.434 50 Q N 3.849 123.938 119.800 0.481 0.000 2.528 50 Q HA 0.796 5.136 4.340 -0.000 0.000 0.289 50 Q C -1.049 175.085 176.000 0.224 0.000 1.091 50 Q CA -1.013 54.951 55.803 0.268 0.000 0.797 50 Q CB 2.966 31.768 28.738 0.106 0.000 1.466 50 Q HN 0.718 nan 8.270 nan 0.000 0.436 51 A N 1.407 124.288 122.820 0.102 0.000 2.271 51 A HA 0.506 4.826 4.320 -0.000 0.000 0.317 51 A C -0.802 176.793 177.584 0.018 0.000 1.245 51 A CA -0.481 51.601 52.037 0.075 0.000 0.857 51 A CB 0.689 19.722 19.000 0.056 0.000 1.175 51 A HN 0.545 nan 8.150 nan 0.000 0.512 52 K N 1.747 122.162 120.400 0.025 0.000 2.355 52 K HA 0.187 4.507 4.320 -0.000 0.000 0.270 52 K C -0.419 176.174 176.600 -0.011 0.000 1.003 52 K CA -0.007 56.272 56.287 -0.013 0.000 0.957 52 K CB 0.400 32.906 32.500 0.010 0.000 0.939 52 K HN 0.710 nan 8.250 nan 0.000 0.482 53 D N 2.511 122.896 120.400 -0.025 0.000 2.341 53 D HA 0.054 4.694 4.640 -0.000 0.000 0.245 53 D C -0.209 176.085 176.300 -0.009 0.000 1.106 53 D CA -0.026 53.963 54.000 -0.017 0.000 0.905 53 D CB 0.955 41.740 40.800 -0.024 0.000 1.202 53 D HN 0.439 nan 8.370 nan 0.000 0.426 54 K N 0.142 120.539 120.400 -0.005 0.000 2.090 54 K HA 0.443 4.763 4.320 -0.000 0.000 0.249 54 K C 0.144 176.741 176.600 -0.004 0.000 0.995 54 K CA -0.882 55.403 56.287 -0.002 0.000 0.914 54 K CB 1.526 34.026 32.500 0.001 0.000 1.057 54 K HN 0.282 nan 8.250 nan 0.000 0.462 55 K N -0.632 119.767 120.400 -0.003 0.000 2.245 55 K HA 0.628 4.948 4.320 -0.000 0.000 0.234 55 K C -0.585 176.014 176.600 -0.002 0.000 1.021 55 K CA -1.094 55.191 56.287 -0.004 0.000 0.898 55 K CB 1.715 34.213 32.500 -0.003 0.000 1.163 55 K HN 0.731 nan 8.250 nan 0.000 0.459 56 G N 0.810 109.609 108.800 -0.003 0.000 2.719 56 G HA2 0.237 4.197 3.960 -0.000 0.000 0.298 56 G HA3 0.237 4.197 3.960 -0.000 0.000 0.298 56 G C -1.522 173.377 174.900 -0.001 0.000 1.433 56 G CA -0.960 44.139 45.100 -0.002 0.000 1.034 56 G HN 0.543 nan 8.290 nan 0.000 0.517 57 N N 1.045 119.744 118.700 -0.001 0.000 2.440 57 N HA 0.162 4.902 4.740 -0.000 0.000 0.265 57 N C 0.534 176.044 175.510 -0.000 0.000 1.239 57 N CA 0.237 53.287 53.050 -0.000 0.000 0.909 57 N CB 0.910 39.397 38.487 0.001 0.000 1.066 57 N HN 0.337 nan 8.380 nan 0.000 0.474 58 S N 2.491 118.191 115.700 -0.001 0.000 2.506 58 S HA 0.026 4.496 4.470 -0.000 0.000 0.291 58 S C 1.332 175.932 174.600 -0.000 0.000 1.230 58 S CA -0.190 58.009 58.200 -0.001 0.000 1.107 58 S CB 0.397 63.596 63.200 -0.002 0.000 0.942 58 S HN 0.402 nan 8.310 nan 0.000 0.502 59 R N 2.435 122.935 120.500 -0.000 0.000 2.320 59 R HA 0.037 4.377 4.340 -0.000 0.000 0.211 59 R C 2.227 178.527 176.300 0.000 0.000 0.931 59 R CA 0.212 56.312 56.100 0.001 0.000 1.071 59 R CB -0.269 30.032 30.300 0.001 0.000 1.025 59 R HN 0.776 nan 8.270 nan 0.000 0.495 60 G N 1.604 110.403 108.800 -0.001 0.000 2.491 60 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 60 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 60 G C 1.432 176.332 174.900 -0.001 0.000 1.180 60 G CA 0.491 45.590 45.100 -0.001 0.000 0.774 60 G HN 0.284 nan 8.290 nan 0.000 0.562 61 R N 0.548 121.048 120.500 0.000 0.000 2.115 61 R HA 0.113 4.453 4.340 -0.000 0.000 0.230 61 R C 3.014 179.316 176.300 0.003 0.000 1.111 61 R CA 0.942 57.043 56.100 0.001 0.000 0.976 61 R CB -0.354 29.948 30.300 0.002 0.000 0.870 61 R HN 0.361 nan 8.270 nan 0.000 0.445 62 A N 1.544 124.367 122.820 0.004 0.000 1.883 62 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 62 A C 2.090 179.677 177.584 0.005 0.000 1.186 62 A CA 1.349 53.389 52.037 0.005 0.000 0.624 62 A CB -0.402 18.601 19.000 0.005 0.000 0.822 62 A HN 0.218 nan 8.150 nan 0.000 0.444 63 R N -0.415 120.087 120.500 0.003 0.000 2.083 63 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 63 R C 2.160 178.460 176.300 0.001 0.000 1.137 63 R CA 1.696 57.797 56.100 0.002 0.000 0.951 63 R CB -0.413 29.887 30.300 -0.000 0.000 0.851 63 R HN 0.688 nan 8.270 nan 0.000 0.434 64 E N 0.015 120.215 120.200 -0.001 0.000 2.118 64 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 64 E C 2.118 178.719 176.600 0.002 0.000 0.992 64 E CA 0.878 57.275 56.400 -0.004 0.000 0.804 64 E CB -0.061 29.637 29.700 -0.004 0.000 0.741 64 E HN 0.235 nan 8.360 nan 0.000 0.458 65 R N 0.828 121.333 120.500 0.009 0.000 2.090 65 R HA -0.112 4.228 4.340 -0.000 0.000 0.228 65 R C 2.125 178.437 176.300 0.020 0.000 1.110 65 R CA 1.098 57.209 56.100 0.018 0.000 0.973 65 R CB 0.091 30.401 30.300 0.018 0.000 0.869 65 R HN 0.193 nan 8.270 nan 0.000 0.440 66 Q N -0.016 119.792 119.800 0.015 0.000 2.226 66 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 66 Q C 1.786 177.797 176.000 0.018 0.000 0.975 66 Q CA 1.384 57.196 55.803 0.016 0.000 0.866 66 Q CB 0.140 28.884 28.738 0.011 0.000 0.915 66 Q HN 0.320 nan 8.270 nan 0.000 0.440 67 K N 0.379 120.786 120.400 0.012 0.000 2.007 67 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 67 K C 2.038 178.649 176.600 0.018 0.000 1.047 67 K CA 0.651 56.943 56.287 0.008 0.000 0.937 67 K CB 0.066 32.556 32.500 -0.016 0.000 0.718 67 K HN -0.020 nan 8.250 nan 0.000 0.438 68 K N 1.121 121.528 120.400 0.012 0.000 2.034 68 K HA -0.186 4.134 4.320 -0.000 0.000 0.214 68 K C 2.120 178.762 176.600 0.069 0.000 1.051 68 K CA 1.554 57.861 56.287 0.034 0.000 0.931 68 K CB -0.319 32.222 32.500 0.068 0.000 0.715 68 K HN 0.189 nan 8.250 nan 0.000 0.446 69 R N 0.113 120.650 120.500 0.062 0.000 2.115 69 R HA 0.002 4.342 4.340 -0.000 0.000 0.226 69 R C 2.340 178.664 176.300 0.040 0.000 1.100 69 R CA 0.924 57.060 56.100 0.060 0.000 0.980 69 R CB -0.219 30.109 30.300 0.046 0.000 0.875 69 R HN 0.203 nan 8.270 nan 0.000 0.445 70 A N 0.190 123.032 122.820 0.037 0.000 1.929 70 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 70 A C 1.856 179.451 177.584 0.017 0.000 1.176 70 A CA 0.787 52.838 52.037 0.024 0.000 0.628 70 A CB -0.499 18.517 19.000 0.027 0.000 0.816 70 A HN 0.429 nan 8.150 nan 0.000 0.444 71 Y N -0.106 120.123 120.300 -0.118 0.000 2.439 71 Y HA 0.222 4.772 4.550 -0.000 0.000 0.292 71 Y C 1.545 177.308 175.900 -0.228 0.000 1.130 71 Y CA 1.223 59.208 58.100 -0.192 0.000 1.254 71 Y CB 0.104 38.394 38.460 -0.284 0.000 1.000 71 Y HN 0.440 nan 8.280 nan 0.000 0.554 72 G N -1.302 107.448 108.800 -0.083 0.000 2.205 72 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.180 72 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.180 72 G C -0.372 174.687 174.900 0.265 0.000 1.004 72 G CA -0.045 45.052 45.100 -0.005 0.000 0.670 72 G HN 0.394 nan 8.290 nan 0.000 0.496 73 H N -0.180 118.971 119.070 0.135 0.000 2.544 73 H HA 0.689 5.245 4.556 -0.000 0.000 0.342 73 H C 1.257 176.622 175.328 0.062 0.000 1.185 73 H CA 0.183 56.292 56.048 0.102 0.000 1.264 73 H CB 0.771 30.609 29.762 0.126 0.000 1.607 73 H HN 0.305 nan 8.280 nan 0.000 0.550 74 Q N -0.691 119.213 119.800 0.174 0.000 2.424 74 Q HA -0.196 4.144 4.340 -0.000 0.000 0.234 74 Q C -0.188 175.853 176.000 0.069 0.000 0.748 74 Q CA 0.982 56.841 55.803 0.093 0.000 1.286 74 Q CB -0.867 27.923 28.738 0.086 0.000 1.494 74 Q HN 0.559 nan 8.270 nan 0.000 0.683 75 K N 0.399 120.844 120.400 0.075 0.000 2.699 75 K HA 0.270 4.590 4.320 -0.000 0.000 0.210 75 K C 0.649 177.272 176.600 0.038 0.000 1.076 75 K CA 0.316 56.634 56.287 0.052 0.000 1.109 75 K CB 0.914 33.447 32.500 0.054 0.000 0.862 75 K HN 0.237 nan 8.250 nan 0.000 0.470 76 G N 0.093 108.912 108.800 0.031 0.000 2.634 76 G HA2 0.224 4.184 3.960 -0.000 0.000 0.255 76 G HA3 0.224 4.184 3.960 -0.000 0.000 0.255 76 G C 1.041 175.950 174.900 0.015 0.000 1.205 76 G CA -0.160 44.951 45.100 0.018 0.000 0.884 76 G HN 0.203 nan 8.290 nan 0.000 0.549 77 A N -0.231 122.595 122.820 0.010 0.000 2.024 77 A HA 0.048 4.368 4.320 -0.000 0.000 0.220 77 A C 2.401 179.990 177.584 0.008 0.000 1.164 77 A CA 2.150 54.192 52.037 0.008 0.000 0.643 77 A CB -0.599 18.405 19.000 0.006 0.000 0.806 77 A HN 1.082 nan 8.150 nan 0.000 0.451 78 G N -1.958 106.846 108.800 0.007 0.000 2.920 78 G HA2 0.172 4.132 3.960 -0.000 0.000 0.208 78 G HA3 0.172 4.132 3.960 -0.000 0.000 0.208 78 G C 1.199 176.105 174.900 0.009 0.000 1.159 78 G CA 0.920 46.024 45.100 0.006 0.000 0.784 78 G HN 0.452 nan 8.290 nan 0.000 0.535 79 S N -0.517 115.190 115.700 0.012 0.000 2.559 79 S HA 0.252 4.722 4.470 -0.000 0.000 0.226 79 S C 1.006 175.615 174.600 0.014 0.000 1.000 79 S CA -0.522 57.686 58.200 0.014 0.000 0.948 79 S CB 0.496 63.708 63.200 0.020 0.000 0.870 79 S HN 0.323 nan 8.310 nan 0.000 0.497 80 R N 0.874 121.382 120.500 0.013 0.000 2.459 80 R HA 0.422 4.763 4.340 -0.000 0.000 0.281 80 R C 0.486 176.792 176.300 0.009 0.000 1.050 80 R CA -0.175 55.932 56.100 0.012 0.000 1.055 80 R CB 0.684 30.991 30.300 0.011 0.000 1.045 80 R HN -0.098 nan 8.270 nan 0.000 0.495 81 K N 0.426 120.831 120.400 0.009 0.000 2.485 81 K HA 0.195 4.515 4.320 -0.000 0.000 0.200 81 K C 0.492 177.096 176.600 0.007 0.000 1.344 81 K CA 0.503 56.794 56.287 0.007 0.000 0.948 81 K CB 0.566 33.070 32.500 0.007 0.000 1.454 81 K HN 0.692 nan 8.250 nan 0.000 0.502 82 G N 1.263 110.067 108.800 0.007 0.000 2.503 82 G HA2 0.248 4.208 3.960 -0.000 0.000 0.257 82 G HA3 0.248 4.208 3.960 -0.000 0.000 0.257 82 G C -0.561 174.342 174.900 0.006 0.000 1.214 82 G CA -0.241 44.863 45.100 0.007 0.000 0.839 82 G HN 0.059 nan 8.290 nan 0.000 0.559 83 K N 0.358 120.762 120.400 0.005 0.000 2.285 83 K HA 0.330 4.650 4.320 -0.000 0.000 0.255 83 K C 1.587 178.190 176.600 0.006 0.000 1.000 83 K CA 0.727 57.017 56.287 0.005 0.000 0.887 83 K CB 0.400 32.902 32.500 0.003 0.000 0.997 83 K HN 0.423 nan 8.250 nan 0.000 0.510 84 A N 1.744 124.567 122.820 0.006 0.000 1.834 84 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 84 A C 2.088 179.677 177.584 0.009 0.000 1.203 84 A CA 2.164 54.205 52.037 0.007 0.000 0.621 84 A CB -1.723 17.281 19.000 0.006 0.000 0.841 84 A HN 0.873 nan 8.150 nan 0.000 0.446 85 G N -1.095 107.710 108.800 0.007 0.000 2.537 85 G HA2 0.028 3.988 3.960 -0.000 0.000 0.220 85 G HA3 0.028 3.988 3.960 -0.000 0.000 0.220 85 G C 1.403 176.309 174.900 0.010 0.000 1.111 85 G CA 1.476 46.581 45.100 0.009 0.000 0.748 85 G HN 0.886 nan 8.290 nan 0.000 0.564 86 A N 0.356 123.181 122.820 0.008 0.000 1.975 86 A HA 0.218 4.538 4.320 -0.000 0.000 0.215 86 A C 2.402 179.993 177.584 0.010 0.000 1.170 86 A CA 0.898 52.940 52.037 0.009 0.000 0.656 86 A CB -0.141 18.863 19.000 0.007 0.000 0.821 86 A HN 0.327 nan 8.150 nan 0.000 0.449 87 R N -1.074 119.433 120.500 0.011 0.000 2.115 87 R HA 0.032 4.372 4.340 -0.000 0.000 0.226 87 R C 0.806 177.114 176.300 0.013 0.000 1.100 87 R CA 1.106 57.213 56.100 0.012 0.000 0.980 87 R CB 0.074 30.381 30.300 0.012 0.000 0.875 87 R HN 0.613 nan 8.270 nan 0.000 0.445 88 Q N 0.721 120.530 119.800 0.015 0.000 2.263 88 Q HA 0.130 4.470 4.340 -0.000 0.000 0.266 88 Q C -1.589 174.424 176.000 0.022 0.000 1.002 88 Q CA -0.623 55.191 55.803 0.018 0.000 0.790 88 Q CB 1.438 30.187 28.738 0.019 0.000 1.272 88 Q HN -0.062 nan 8.270 nan 0.000 0.435 89 N N 1.614 120.329 118.700 0.025 0.000 2.475 89 N HA -0.017 4.723 4.740 -0.000 0.000 0.267 89 N C 0.820 176.357 175.510 0.044 0.000 1.169 89 N CA 0.832 53.900 53.050 0.030 0.000 0.947 89 N CB 1.449 39.954 38.487 0.030 0.000 1.061 89 N HN 0.787 nan 8.380 nan 0.000 0.466 90 S N 4.169 119.895 115.700 0.042 0.000 2.368 90 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 90 S C 1.656 176.318 174.600 0.104 0.000 1.029 90 S CA 0.786 59.021 58.200 0.058 0.000 0.988 90 S CB -0.143 63.074 63.200 0.028 0.000 0.838 90 S HN 0.657 nan 8.310 nan 0.000 0.462 91 K N 1.129 121.583 120.400 0.089 0.000 2.057 91 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 91 K C 2.232 178.947 176.600 0.191 0.000 1.050 91 K CA 1.495 57.871 56.287 0.148 0.000 0.935 91 K CB -0.269 32.286 32.500 0.091 0.000 0.715 91 K HN 0.578 nan 8.250 nan 0.000 0.439 92 E N 0.539 120.804 120.200 0.109 0.000 2.058 92 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 92 E C 1.760 178.402 176.600 0.070 0.000 0.997 92 E CA 1.702 58.148 56.400 0.076 0.000 0.801 92 E CB -0.125 29.602 29.700 0.046 0.000 0.746 92 E HN 0.358 nan 8.360 nan 0.000 0.450 93 D N 0.370 120.821 120.400 0.085 0.000 2.097 93 D HA -0.197 4.443 4.640 -0.000 0.000 0.195 93 D C 1.666 178.023 176.300 0.095 0.000 0.989 93 D CA 1.206 55.250 54.000 0.073 0.000 0.827 93 D CB -0.236 40.612 40.800 0.079 0.000 0.966 93 D HN 0.346 nan 8.370 nan 0.000 0.456 94 W N 1.547 122.838 121.300 -0.015 0.000 2.363 94 W HA -0.163 4.497 4.660 -0.000 0.000 0.296 94 W C 1.498 178.004 176.519 -0.022 0.000 1.212 94 W CA 1.319 58.653 57.345 -0.020 0.000 1.260 94 W CB -0.195 29.251 29.460 -0.023 0.000 1.131 94 W HN 0.090 nan 8.180 nan 0.000 0.530 95 E N 0.353 120.463 120.200 -0.151 0.000 2.047 95 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 95 E C 2.398 178.843 176.600 -0.259 0.000 0.987 95 E CA 1.652 57.888 56.400 -0.273 0.000 0.799 95 E CB -0.614 29.064 29.700 -0.037 0.000 0.752 95 E HN 0.058 nan 8.360 nan 0.000 0.449 96 S N 0.381 115.998 115.700 -0.139 0.000 2.359 96 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 96 S C 1.961 176.467 174.600 -0.156 0.000 1.035 96 S CA 1.300 59.434 58.200 -0.111 0.000 1.018 96 S CB -0.007 63.161 63.200 -0.053 0.000 0.876 96 S HN 0.140 nan 8.310 nan 0.000 0.448 97 R N 0.203 120.591 120.500 -0.186 0.000 2.062 97 R HA 0.066 4.406 4.340 -0.000 0.000 0.231 97 R C 2.271 178.381 176.300 -0.317 0.000 1.136 97 R CA 1.388 57.370 56.100 -0.196 0.000 0.948 97 R CB -0.513 29.712 30.300 -0.125 0.000 0.845 97 R HN 0.344 nan 8.270 nan 0.000 0.430 98 I N 1.424 121.634 120.570 -0.601 0.000 2.423 98 I HA -0.267 3.903 4.170 -0.000 0.000 0.254 98 I C 1.956 177.818 176.117 -0.425 0.000 1.151 98 I CA 1.542 62.417 61.300 -0.707 0.000 1.421 98 I CB -0.381 36.782 38.000 -1.395 0.000 1.079 98 I HN 0.198 nan 8.210 nan 0.000 0.431 99 R N -0.030 120.276 120.500 -0.324 0.000 2.066 99 R HA 0.016 4.356 4.340 -0.000 0.000 0.224 99 R C 2.293 178.511 176.300 -0.137 0.000 1.122 99 R CA 1.199 57.184 56.100 -0.193 0.000 0.974 99 R CB -0.376 29.838 30.300 -0.143 0.000 0.871 99 R HN 0.305 nan 8.270 nan 0.000 0.435 100 A N 1.206 123.946 122.820 -0.134 0.000 2.024 100 A HA -0.229 4.091 4.320 -0.000 0.000 0.220 100 A C 1.925 179.456 177.584 -0.089 0.000 1.164 100 A CA 1.378 53.359 52.037 -0.092 0.000 0.643 100 A CB -0.299 18.650 19.000 -0.085 0.000 0.806 100 A HN 0.359 nan 8.150 nan 0.000 0.451 101 Q N -1.254 118.472 119.800 -0.124 0.000 2.163 101 Q HA 0.008 4.348 4.340 -0.000 0.000 0.198 101 Q C 2.267 178.210 176.000 -0.094 0.000 0.954 101 Q CA 0.834 56.568 55.803 -0.115 0.000 0.851 101 Q CB -0.025 28.637 28.738 -0.128 0.000 0.928 101 Q HN 0.623 nan 8.270 nan 0.000 0.459 102 R N -0.080 120.352 120.500 -0.113 0.000 2.115 102 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 102 R C 2.127 178.468 176.300 0.069 0.000 1.100 102 R CA 1.393 57.471 56.100 -0.037 0.000 0.980 102 R CB -0.053 30.189 30.300 -0.096 0.000 0.875 102 R HN 0.141 nan 8.270 nan 0.000 0.445 103 T N 0.894 115.457 114.554 0.014 0.000 2.867 103 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 103 T C 1.609 176.330 174.700 0.034 0.000 1.057 103 T CA 1.242 63.357 62.100 0.026 0.000 1.136 103 T CB -0.013 68.851 68.868 -0.007 0.000 0.874 103 T HN 0.049 nan 8.240 nan 0.000 0.466 104 K N 1.472 121.882 120.400 0.016 0.000 1.991 104 K HA 0.161 4.481 4.320 -0.000 0.000 0.207 104 K C 2.022 178.658 176.600 0.060 0.000 1.045 104 K CA 1.105 57.399 56.287 0.012 0.000 0.937 104 K CB -0.793 31.691 32.500 -0.028 0.000 0.720 104 K HN 0.245 nan 8.250 nan 0.000 0.438 105 L N 0.501 121.786 121.223 0.104 0.000 2.187 105 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 105 L C 2.699 179.792 176.870 0.372 0.000 1.100 105 L CA 1.263 56.249 54.840 0.243 0.000 0.765 105 L CB -0.366 41.835 42.059 0.238 0.000 0.904 105 L HN 0.242 nan 8.230 nan 0.000 0.437 106 R N 0.353 121.018 120.500 0.276 0.000 2.057 106 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 106 R C 2.177 178.475 176.300 -0.003 0.000 1.136 106 R CA 1.368 57.531 56.100 0.105 0.000 0.952 106 R CB -0.007 30.358 30.300 0.108 0.000 0.848 106 R HN 0.391 nan 8.270 nan 0.000 0.430 107 E N 0.657 120.870 120.200 0.022 0.000 2.038 107 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 107 E C 2.080 178.675 176.600 -0.009 0.000 1.000 107 E CA 1.572 57.971 56.400 -0.003 0.000 0.803 107 E CB -0.234 29.467 29.700 0.003 0.000 0.750 107 E HN 0.320 nan 8.360 nan 0.000 0.448 108 L N 0.565 121.797 121.223 0.015 0.000 2.189 108 L HA -0.219 4.121 4.340 -0.000 0.000 0.214 108 L C 2.738 179.607 176.870 -0.002 0.000 1.097 108 L CA 1.154 56.004 54.840 0.016 0.000 0.764 108 L CB -0.442 41.642 42.059 0.041 0.000 0.900 108 L HN 0.127 nan 8.230 nan 0.000 0.436 109 R N 0.122 120.599 120.500 -0.038 0.000 2.127 109 R HA -0.089 4.251 4.340 -0.000 0.000 0.217 109 R C 0.753 176.985 176.300 -0.113 0.000 1.074 109 R CA 1.022 57.051 56.100 -0.118 0.000 0.991 109 R CB 0.149 30.229 30.300 -0.368 0.000 0.895 109 R HN 0.296 nan 8.270 nan 0.000 0.450 110 D N 0.550 120.890 120.400 -0.099 0.000 2.352 110 D HA -0.002 4.638 4.640 -0.000 0.000 0.236 110 D C 0.150 176.422 176.300 -0.046 0.000 1.148 110 D CA 0.489 54.444 54.000 -0.076 0.000 0.844 110 D CB 0.642 41.399 40.800 -0.072 0.000 0.933 110 D HN 0.424 nan 8.370 nan 0.000 0.507 111 E N -1.108 119.069 120.200 -0.038 0.000 2.606 111 E HA 0.225 4.575 4.350 -0.000 0.000 0.224 111 E C 1.239 177.826 176.600 -0.021 0.000 0.930 111 E CA 0.142 56.528 56.400 -0.024 0.000 1.125 111 E CB 1.327 31.017 29.700 -0.016 0.000 1.123 111 E HN 0.164 nan 8.360 nan 0.000 0.522 112 G N 1.202 109.986 108.800 -0.026 0.000 2.199 112 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.254 112 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.254 112 G C 1.219 176.114 174.900 -0.008 0.000 0.982 112 G CA 0.931 46.019 45.100 -0.019 0.000 0.632 112 G HN 0.287 nan 8.290 nan 0.000 0.529 113 T N 0.384 114.936 114.554 -0.004 0.000 2.684 113 T HA 0.062 4.412 4.350 -0.000 0.000 0.267 113 T C 1.218 175.929 174.700 0.019 0.000 1.036 113 T CA 1.291 63.395 62.100 0.007 0.000 1.148 113 T CB 0.026 68.899 68.868 0.008 0.000 0.863 113 T HN 0.375 nan 8.240 nan 0.000 0.436 114 L N 1.963 123.202 121.223 0.027 0.000 2.307 114 L HA 0.406 4.746 4.340 -0.000 0.000 0.284 114 L C 0.491 177.388 176.870 0.045 0.000 1.023 114 L CA -0.864 54.010 54.840 0.056 0.000 0.810 114 L CB 1.647 43.770 42.059 0.108 0.000 1.231 114 L HN 0.215 nan 8.230 nan 0.000 0.423 115 S N 0.485 116.218 115.700 0.054 0.000 2.614 115 S HA 0.107 4.577 4.470 -0.000 0.000 0.265 115 S C 1.301 175.945 174.600 0.073 0.000 1.303 115 S CA -0.122 58.103 58.200 0.042 0.000 1.000 115 S CB 1.555 64.778 63.200 0.039 0.000 0.935 115 S HN 0.763 nan 8.310 nan 0.000 0.551 116 S N 1.881 117.610 115.700 0.048 0.000 2.372 116 S HA -0.233 4.237 4.470 -0.000 0.000 0.227 116 S C 1.927 176.610 174.600 0.139 0.000 1.044 116 S CA 1.768 60.014 58.200 0.076 0.000 1.050 116 S CB -1.733 61.487 63.200 0.033 0.000 0.901 116 S HN 1.138 nan 8.310 nan 0.000 0.447 117 S N 1.461 117.216 115.700 0.093 0.000 2.428 117 S HA -0.040 4.430 4.470 -0.000 0.000 0.230 117 S C 2.020 176.682 174.600 0.103 0.000 1.014 117 S CA 0.746 58.998 58.200 0.087 0.000 0.957 117 S CB -0.578 62.658 63.200 0.059 0.000 0.784 117 S HN 0.679 nan 8.310 nan 0.000 0.499 118 Q N -0.022 119.848 119.800 0.116 0.000 2.079 118 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 118 Q C 1.980 178.073 176.000 0.155 0.000 0.974 118 Q CA 1.589 57.465 55.803 0.122 0.000 0.840 118 Q CB -0.382 28.421 28.738 0.108 0.000 0.898 118 Q HN 0.769 nan 8.270 nan 0.000 0.430 119 Y N 1.247 121.576 120.300 0.048 0.000 2.224 119 Y HA -0.232 4.318 4.550 -0.000 0.000 0.289 119 Y C 2.353 178.303 175.900 0.082 0.000 1.146 119 Y CA 1.569 59.703 58.100 0.056 0.000 1.182 119 Y CB 0.045 38.520 38.460 0.024 0.000 0.983 119 Y HN -0.113 nan 8.280 nan 0.000 0.524 120 R N 0.864 121.381 120.500 0.028 0.000 2.066 120 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 120 R C 1.983 178.279 176.300 -0.008 0.000 1.131 120 R CA 1.959 58.020 56.100 -0.063 0.000 0.955 120 R CB -1.030 29.285 30.300 0.025 0.000 0.851 120 R HN 0.520 nan 8.270 nan 0.000 0.432 121 D N -0.595 119.833 120.400 0.046 0.000 2.123 121 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 121 D C 1.720 178.075 176.300 0.092 0.000 0.992 121 D CA 1.511 55.556 54.000 0.075 0.000 0.833 121 D CB 0.035 40.898 40.800 0.105 0.000 0.954 121 D HN 0.283 nan 8.370 nan 0.000 0.455 122 L N -0.936 120.340 121.223 0.088 0.000 2.044 122 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 122 L C 2.305 179.247 176.870 0.120 0.000 1.075 122 L CA 0.982 55.900 54.840 0.130 0.000 0.747 122 L CB -0.886 41.203 42.059 0.049 0.000 0.903 122 L HN 0.159 nan 8.230 nan 0.000 0.435 123 Y N 1.505 121.684 120.300 -0.202 0.000 2.151 123 Y HA -0.334 4.216 4.550 -0.000 0.000 0.284 123 Y C 2.134 177.978 175.900 -0.094 0.000 1.166 123 Y CA 1.942 59.898 58.100 -0.240 0.000 1.163 123 Y CB -0.042 38.102 38.460 -0.526 0.000 0.974 123 Y HN 0.235 nan 8.280 nan 0.000 0.511 124 D N -0.434 120.077 120.400 0.186 0.000 2.224 124 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 124 D C 1.866 178.186 176.300 0.033 0.000 0.965 124 D CA 1.163 55.238 54.000 0.125 0.000 0.852 124 D CB -0.058 40.800 40.800 0.095 0.000 0.947 124 D HN 0.374 nan 8.370 nan 0.000 0.494 125 K N 0.168 120.578 120.400 0.017 0.000 2.137 125 K HA 0.147 4.467 4.320 -0.000 0.000 0.202 125 K C 2.040 178.547 176.600 -0.155 0.000 1.052 125 K CA 0.710 56.927 56.287 -0.117 0.000 0.961 125 K CB 0.124 32.505 32.500 -0.200 0.000 0.741 125 K HN -0.008 nan 8.250 nan 0.000 0.452 126 A N 1.092 123.950 122.820 0.063 0.000 1.902 126 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 126 A C 2.296 179.880 177.584 -0.001 0.000 1.181 126 A CA 1.877 53.986 52.037 0.122 0.000 0.623 126 A CB -1.026 18.040 19.000 0.111 0.000 0.818 126 A HN 0.410 nan 8.150 nan 0.000 0.443 127 G N -1.082 107.683 108.800 -0.059 0.000 2.534 127 G HA2 0.178 4.138 3.960 -0.000 0.000 0.217 127 G HA3 0.178 4.138 3.960 -0.000 0.000 0.217 127 G C 1.200 176.157 174.900 0.096 0.000 1.128 127 G CA 0.999 46.105 45.100 0.011 0.000 0.784 127 G HN 0.717 nan 8.290 nan 0.000 0.542 128 G N -0.416 108.393 108.800 0.015 0.000 3.042 128 G HA2 0.388 4.348 3.960 -0.000 0.000 0.212 128 G HA3 0.388 4.348 3.960 -0.000 0.000 0.212 128 G C 1.023 175.898 174.900 -0.042 0.000 1.166 128 G CA 0.450 45.534 45.100 -0.026 0.000 0.767 128 G HN 1.247 nan 8.290 nan 0.000 0.546 129 G N 0.407 109.223 108.800 0.027 0.000 2.368 129 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.290 129 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.290 129 G C 0.559 175.383 174.900 -0.127 0.000 1.098 129 G CA 0.297 45.428 45.100 0.053 0.000 1.073 129 G HN 0.347 nan 8.290 nan 0.000 0.511 130 E N -1.005 118.986 120.200 -0.349 0.000 2.413 130 E HA 0.173 4.523 4.350 -0.000 0.000 0.203 130 E C 0.555 176.762 176.600 -0.656 0.000 0.957 130 E CA 0.372 56.405 56.400 -0.611 0.000 0.950 130 E CB 0.349 29.456 29.700 -0.988 0.000 0.957 130 E HN 0.602 nan 8.360 nan 0.000 0.497 131 F N 1.893 121.801 119.950 -0.070 0.000 2.361 131 F HA 0.243 4.770 4.527 -0.000 0.000 0.364 131 F C 1.304 177.092 175.800 -0.020 0.000 1.117 131 F CA -0.843 57.123 58.000 -0.058 0.000 1.071 131 F CB 1.211 40.161 39.000 -0.085 0.000 1.188 131 F HN -0.276 nan 8.300 nan 0.000 0.464 132 D N 1.123 121.610 120.400 0.145 0.000 2.190 132 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 132 D C 0.786 177.136 176.300 0.084 0.000 0.992 132 D CA 1.524 55.581 54.000 0.095 0.000 0.854 132 D CB 0.204 41.047 40.800 0.073 0.000 0.936 132 D HN 0.540 nan 8.370 nan 0.000 0.462 133 S N -2.509 113.245 115.700 0.090 0.000 2.655 133 S HA 0.233 4.703 4.470 -0.000 0.000 0.266 133 S C 0.814 175.425 174.600 0.018 0.000 1.149 133 S CA -0.638 57.586 58.200 0.039 0.000 0.818 133 S CB 1.394 64.608 63.200 0.024 0.000 1.130 133 S HN -0.189 nan 8.310 nan 0.000 0.476 134 V N 1.347 121.250 119.914 -0.019 0.000 2.324 134 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 134 V C 3.023 179.091 176.094 -0.045 0.000 1.060 134 V CA 2.713 64.984 62.300 -0.049 0.000 1.042 134 V CB -1.804 29.991 31.823 -0.046 0.000 0.650 134 V HN 1.013 nan 8.190 nan 0.000 0.450 135 A N 0.129 122.940 122.820 -0.015 0.000 1.858 135 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 135 A C 2.104 179.696 177.584 0.014 0.000 1.190 135 A CA 2.183 54.218 52.037 -0.003 0.000 0.617 135 A CB -0.781 18.224 19.000 0.007 0.000 0.827 135 A HN 0.548 nan 8.150 nan 0.000 0.443 136 D N -0.769 119.658 120.400 0.046 0.000 2.218 136 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 136 D C 1.723 178.089 176.300 0.110 0.000 0.976 136 D CA 1.115 55.180 54.000 0.109 0.000 0.853 136 D CB -0.182 40.710 40.800 0.153 0.000 0.939 136 D HN 0.299 nan 8.370 nan 0.000 0.481 137 L N 0.854 122.039 121.223 -0.063 0.000 1.988 137 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 137 L C 1.960 178.673 176.870 -0.262 0.000 1.071 137 L CA 1.809 56.358 54.840 -0.485 0.000 0.744 137 L CB -0.713 41.026 42.059 -0.534 0.000 0.893 137 L HN -0.021 nan 8.230 nan 0.000 0.433 138 E N -0.469 119.654 120.200 -0.128 0.000 2.085 138 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 138 E C 2.237 178.836 176.600 -0.001 0.000 0.994 138 E CA 1.385 57.750 56.400 -0.059 0.000 0.801 138 E CB -0.226 29.451 29.700 -0.039 0.000 0.743 138 E HN 0.474 nan 8.360 nan 0.000 0.453 139 R N -0.124 120.394 120.500 0.030 0.000 2.105 139 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 139 R C 2.252 178.615 176.300 0.105 0.000 1.135 139 R CA 1.469 57.606 56.100 0.062 0.000 0.967 139 R CB -0.393 29.953 30.300 0.077 0.000 0.861 139 R HN 0.347 nan 8.270 nan 0.000 0.442 140 Y N 1.221 121.534 120.300 0.023 0.000 2.243 140 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 140 Y C 2.086 178.004 175.900 0.031 0.000 1.124 140 Y CA 1.072 59.220 58.100 0.080 0.000 1.159 140 Y CB -0.075 38.536 38.460 0.253 0.000 1.008 140 Y HN -0.126 nan 8.280 nan 0.000 0.527 141 I N 0.318 120.991 120.570 0.172 0.000 2.091 141 I HA -0.321 3.849 4.170 -0.000 0.000 0.239 141 I C 0.294 176.404 176.117 -0.012 0.000 1.061 141 I CA 1.507 62.854 61.300 0.078 0.000 1.317 141 I CB -0.584 37.429 38.000 0.023 0.000 1.031 141 I HN 0.136 nan 8.210 nan 0.000 0.401 142 D N 2.675 123.066 120.400 -0.015 0.000 2.482 142 D HA 0.383 5.023 4.640 -0.000 0.000 0.244 142 D C 0.429 176.696 176.300 -0.055 0.000 1.242 142 D CA 0.893 54.877 54.000 -0.027 0.000 1.097 142 D CB -0.318 40.473 40.800 -0.014 0.000 1.109 142 D HN 0.440 nan 8.370 nan 0.000 0.510 143 A N 0.000 122.772 122.820 -0.080 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 143 A CB 0.000 18.961 19.000 -0.064 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486