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 1w2b_1_O DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA KGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDAN 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 0.000 174.699 174.700 -0.002 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.868 68.868 0.000 0.000 0.612 2 D N 2.485 122.887 120.400 0.002 0.000 2.549 2 D HA 0.419 5.059 4.640 -0.000 0.000 0.251 2 D C 0.500 176.808 176.300 0.014 0.000 1.153 2 D CA -0.864 53.135 54.000 -0.002 0.000 0.861 2 D CB 1.395 42.191 40.800 -0.006 0.000 1.207 2 D HN 0.622 nan 8.370 nan 0.000 0.543 3 L N 2.742 123.974 121.223 0.015 0.000 2.693 3 L HA 0.055 4.395 4.340 -0.000 0.000 0.235 3 L C 2.213 179.097 176.870 0.022 0.000 1.127 3 L CA -0.064 54.817 54.840 0.069 0.000 0.914 3 L CB -0.068 42.098 42.059 0.178 0.000 1.193 3 L HN 0.335 nan 8.230 nan 0.000 0.502 4 S N 1.091 116.771 115.700 -0.034 0.000 2.392 4 S HA -0.301 4.169 4.470 -0.000 0.000 0.232 4 S C 2.144 176.735 174.600 -0.015 0.000 1.041 4 S CA 1.314 59.480 58.200 -0.055 0.000 1.026 4 S CB -0.320 62.853 63.200 -0.045 0.000 0.845 4 S HN 0.430 nan 8.310 nan 0.000 0.465 5 A N 1.665 124.495 122.820 0.017 0.000 1.841 5 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 5 A C 2.341 179.965 177.584 0.066 0.000 1.195 5 A CA 1.718 53.774 52.037 0.032 0.000 0.611 5 A CB -1.085 17.933 19.000 0.029 0.000 0.835 5 A HN 0.504 nan 8.150 nan 0.000 0.443 6 Q N 0.197 120.065 119.800 0.114 0.000 2.062 6 Q HA -0.206 4.134 4.340 -0.000 0.000 0.209 6 Q C 2.086 178.253 176.000 0.278 0.000 0.996 6 Q CA 1.969 57.889 55.803 0.195 0.000 0.859 6 Q CB -0.282 28.630 28.738 0.289 0.000 0.920 6 Q HN 0.452 nan 8.270 nan 0.000 0.415 7 K N 0.292 120.829 120.400 0.228 0.000 2.097 7 K HA -0.255 4.065 4.320 -0.000 0.000 0.214 7 K C 2.017 178.668 176.600 0.084 0.000 1.052 7 K CA 1.810 58.126 56.287 0.049 0.000 0.932 7 K CB -0.460 31.899 32.500 -0.235 0.000 0.716 7 K HN 0.256 nan 8.250 nan 0.000 0.455 8 R N 0.806 121.338 120.500 0.052 0.000 2.080 8 R HA -0.096 4.244 4.340 -0.000 0.000 0.236 8 R C 2.566 178.904 176.300 0.063 0.000 1.137 8 R CA 1.413 57.538 56.100 0.042 0.000 0.943 8 R CB -0.331 29.985 30.300 0.026 0.000 0.846 8 R HN 0.110 nan 8.270 nan 0.000 0.431 9 L N 0.293 121.561 121.223 0.075 0.000 2.042 9 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 9 L C 2.778 179.696 176.870 0.080 0.000 1.076 9 L CA 1.444 56.323 54.840 0.066 0.000 0.749 9 L CB -0.683 41.411 42.059 0.058 0.000 0.893 9 L HN 0.355 nan 8.230 nan 0.000 0.432 10 A N 0.200 123.100 122.820 0.134 0.000 1.877 10 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 10 A C 2.557 180.215 177.584 0.123 0.000 1.186 10 A CA 1.783 53.911 52.037 0.151 0.000 0.620 10 A CB -0.805 18.386 19.000 0.318 0.000 0.822 10 A HN 0.400 nan 8.150 nan 0.000 0.443 11 A N -0.742 122.146 122.820 0.114 0.000 2.024 11 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 11 A C 1.923 179.540 177.584 0.056 0.000 1.164 11 A CA 1.999 54.082 52.037 0.077 0.000 0.643 11 A CB -0.391 18.640 19.000 0.052 0.000 0.806 11 A HN 0.608 nan 8.150 nan 0.000 0.451 12 D N -1.073 119.358 120.400 0.051 0.000 2.338 12 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 12 D C 1.807 178.128 176.300 0.035 0.000 0.997 12 D CA 1.046 55.068 54.000 0.037 0.000 0.880 12 D CB 0.331 41.149 40.800 0.030 0.000 0.980 12 D HN 0.187 nan 8.370 nan 0.000 0.509 13 V N 0.656 120.595 119.914 0.041 0.000 2.719 13 V HA -0.034 4.086 4.120 -0.000 0.000 0.252 13 V C 2.136 178.251 176.094 0.035 0.000 1.065 13 V CA 0.951 63.271 62.300 0.033 0.000 1.086 13 V CB -0.152 31.689 31.823 0.030 0.000 0.700 13 V HN 0.188 nan 8.190 nan 0.000 0.467 14 L N -0.444 120.807 121.223 0.047 0.000 2.529 14 L HA 0.264 4.604 4.340 -0.000 0.000 0.223 14 L C 0.955 177.849 176.870 0.040 0.000 1.113 14 L CA 0.745 55.614 54.840 0.048 0.000 0.861 14 L CB -0.099 42.001 42.059 0.068 0.000 1.012 14 L HN 0.340 nan 8.230 nan 0.000 0.461 15 D N 1.472 121.895 120.400 0.038 0.000 2.746 15 D HA -0.153 4.487 4.640 -0.000 0.000 0.241 15 D C -1.025 175.295 176.300 0.033 0.000 1.140 15 D CA 0.262 54.280 54.000 0.031 0.000 0.707 15 D CB -0.500 40.315 40.800 0.024 0.000 1.034 15 D HN 0.009 nan 8.370 nan 0.000 0.423 16 V N -0.163 119.774 119.914 0.040 0.000 3.087 16 V HA 0.679 4.799 4.120 -0.000 0.000 0.306 16 V C 1.268 177.385 176.094 0.039 0.000 1.187 16 V CA -0.593 61.731 62.300 0.040 0.000 0.999 16 V CB 1.996 33.850 31.823 0.053 0.000 1.049 16 V HN 0.325 nan 8.190 nan 0.000 0.431 17 G N 1.218 110.036 108.800 0.031 0.000 2.474 17 G HA2 0.122 4.082 3.960 -0.000 0.000 0.233 17 G HA3 0.122 4.082 3.960 -0.000 0.000 0.233 17 G C 0.678 175.594 174.900 0.027 0.000 1.278 17 G CA 0.025 45.139 45.100 0.025 0.000 0.861 17 G HN 0.877 nan 8.290 nan 0.000 0.567 18 K N 1.303 121.712 120.400 0.015 0.000 2.020 18 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 18 K C 1.988 178.585 176.600 -0.006 0.000 1.050 18 K CA 1.492 57.781 56.287 0.003 0.000 0.929 18 K CB -0.135 32.357 32.500 -0.014 0.000 0.714 18 K HN 0.449 nan 8.250 nan 0.000 0.443 19 N N 1.001 119.698 118.700 -0.005 0.000 2.651 19 N HA -0.130 4.610 4.740 -0.000 0.000 0.193 19 N C 1.109 176.632 175.510 0.022 0.000 1.149 19 N CA 0.831 53.879 53.050 -0.003 0.000 0.933 19 N CB 0.065 38.551 38.487 -0.001 0.000 0.974 19 N HN 0.247 nan 8.380 nan 0.000 0.448 20 R N 0.137 120.661 120.500 0.040 0.000 2.365 20 R HA 0.094 4.434 4.340 -0.000 0.000 0.223 20 R C 0.499 176.870 176.300 0.118 0.000 0.899 20 R CA -0.106 56.035 56.100 0.068 0.000 1.059 20 R CB 0.639 30.973 30.300 0.056 0.000 1.086 20 R HN 0.006 nan 8.270 nan 0.000 0.522 21 V N -1.435 118.552 119.914 0.121 0.000 2.775 21 V HA 0.299 4.419 4.120 -0.000 0.000 0.299 21 V C -0.699 175.575 176.094 0.301 0.000 1.062 21 V CA -0.821 61.614 62.300 0.225 0.000 1.063 21 V CB 1.044 33.016 31.823 0.249 0.000 0.994 21 V HN 0.239 nan 8.190 nan 0.000 0.483 22 W N 5.139 126.589 121.300 0.249 0.000 2.702 22 W HA 0.768 5.428 4.660 -0.000 0.000 0.331 22 W C -1.835 175.009 176.519 0.542 0.000 1.049 22 W CA -1.314 56.185 57.345 0.258 0.000 1.230 22 W CB 1.941 31.482 29.460 0.135 0.000 1.408 22 W HN 0.509 nan 8.180 nan 0.000 0.492 23 F N 5.845 125.283 119.950 -0.852 0.000 2.445 23 F HA 0.208 4.735 4.527 -0.000 0.000 0.348 23 F C 0.561 175.526 175.800 -1.391 0.000 1.125 23 F CA -1.738 55.759 58.000 -0.838 0.000 0.983 23 F CB 0.767 39.519 39.000 -0.414 0.000 1.198 23 F HN 0.304 nan 8.300 nan 0.000 0.436 24 N N 5.572 123.430 118.700 -1.404 0.000 2.374 24 N HA -0.035 4.705 4.740 -0.000 0.000 0.269 24 N C -1.731 173.539 175.510 -0.400 0.000 1.310 24 N CA -0.660 51.789 53.050 -1.003 0.000 0.877 24 N CB 1.105 39.406 38.487 -0.309 0.000 1.096 24 N HN 0.236 nan 8.380 nan 0.000 0.484 25 P HA -0.108 nan 4.420 nan 0.000 0.220 25 P C 0.264 177.535 177.300 -0.049 0.000 1.144 25 P CA 1.287 64.329 63.100 -0.098 0.000 0.800 25 P CB 0.289 31.981 31.700 -0.015 0.000 0.772 26 E N -1.134 119.048 120.200 -0.029 0.000 2.478 26 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 26 E C 1.251 177.837 176.600 -0.024 0.000 1.045 26 E CA 0.233 56.629 56.400 -0.007 0.000 0.868 26 E CB 0.046 29.761 29.700 0.025 0.000 0.885 26 E HN 0.292 nan 8.360 nan 0.000 0.505 27 R N 0.346 120.811 120.500 -0.058 0.000 2.577 27 R HA 0.163 4.503 4.340 -0.000 0.000 0.344 27 R C 1.338 177.596 176.300 -0.070 0.000 1.037 27 R CA -0.103 55.959 56.100 -0.063 0.000 1.102 27 R CB 0.363 30.616 30.300 -0.078 0.000 1.313 27 R HN 0.135 nan 8.270 nan 0.000 0.561 28 Q N 0.526 120.293 119.800 -0.054 0.000 2.047 28 Q HA -0.207 4.133 4.340 -0.000 0.000 0.211 28 Q C 2.139 178.125 176.000 -0.022 0.000 1.005 28 Q CA 2.113 57.900 55.803 -0.027 0.000 0.866 28 Q CB -0.383 28.346 28.738 -0.015 0.000 0.938 28 Q HN 0.492 nan 8.270 nan 0.000 0.414 29 G N 1.181 109.969 108.800 -0.021 0.000 2.547 29 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.221 29 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.221 29 G C 0.992 175.878 174.900 -0.024 0.000 1.140 29 G CA 1.444 46.534 45.100 -0.017 0.000 0.760 29 G HN 0.310 nan 8.290 nan 0.000 0.583 30 D N 0.416 120.794 120.400 -0.037 0.000 2.103 30 D HA -0.029 4.611 4.640 -0.000 0.000 0.199 30 D C 2.658 178.921 176.300 -0.061 0.000 0.978 30 D CA 0.503 54.476 54.000 -0.046 0.000 0.829 30 D CB -0.113 40.657 40.800 -0.051 0.000 0.981 30 D HN 0.358 nan 8.370 nan 0.000 0.464 31 I N 1.582 122.100 120.570 -0.087 0.000 2.286 31 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 31 I C 2.600 178.694 176.117 -0.039 0.000 1.115 31 I CA 0.733 61.964 61.300 -0.116 0.000 1.392 31 I CB -0.285 37.605 38.000 -0.184 0.000 1.065 31 I HN -0.096 nan 8.210 nan 0.000 0.418 32 A N 0.938 123.752 122.820 -0.011 0.000 1.873 32 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 32 A C 1.893 179.476 177.584 -0.002 0.000 1.193 32 A CA 2.233 54.275 52.037 0.007 0.000 0.629 32 A CB -0.714 18.288 19.000 0.004 0.000 0.826 32 A HN 0.405 nan 8.150 nan 0.000 0.447 33 D N 0.380 120.772 120.400 -0.013 0.000 2.350 33 D HA 0.109 4.749 4.640 -0.000 0.000 0.216 33 D C 0.919 177.209 176.300 -0.016 0.000 0.968 33 D CA 0.936 54.928 54.000 -0.013 0.000 0.894 33 D CB -0.428 40.363 40.800 -0.016 0.000 0.909 33 D HN 0.455 nan 8.370 nan 0.000 0.520 34 A N 0.936 123.741 122.820 -0.024 0.000 2.492 34 A HA 0.152 4.472 4.320 -0.000 0.000 0.254 34 A C 1.016 178.594 177.584 -0.010 0.000 1.091 34 A CA -0.011 52.010 52.037 -0.028 0.000 0.768 34 A CB 0.303 19.272 19.000 -0.052 0.000 1.028 34 A HN 0.007 nan 8.150 nan 0.000 0.498 35 I N 1.388 121.954 120.570 -0.008 0.000 4.197 35 I HA 0.046 4.216 4.170 -0.000 0.000 0.307 35 I C 1.376 177.493 176.117 0.001 0.000 1.236 35 I CA 1.492 62.791 61.300 -0.001 0.000 1.321 35 I CB -0.312 37.687 38.000 -0.002 0.000 1.309 35 I HN 0.736 nan 8.210 nan 0.000 0.450 36 T N -2.066 112.486 114.554 -0.003 0.000 2.918 36 T HA 0.419 4.769 4.350 -0.000 0.000 0.286 36 T C 1.085 175.784 174.700 -0.002 0.000 1.026 36 T CA -0.512 61.588 62.100 -0.001 0.000 1.031 36 T CB 2.339 71.206 68.868 -0.002 0.000 1.046 36 T HN -0.021 nan 8.240 nan 0.000 0.479 37 R N 0.304 120.806 120.500 0.003 0.000 2.133 37 R HA -0.160 4.180 4.340 -0.000 0.000 0.247 37 R C 2.230 178.529 176.300 -0.002 0.000 1.151 37 R CA 1.947 58.050 56.100 0.004 0.000 0.971 37 R CB -0.364 29.941 30.300 0.008 0.000 0.866 37 R HN 0.805 nan 8.270 nan 0.000 0.447 38 E N 0.885 121.082 120.200 -0.004 0.000 2.012 38 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 38 E C 1.333 177.924 176.600 -0.014 0.000 1.007 38 E CA 1.997 58.393 56.400 -0.007 0.000 0.816 38 E CB -0.325 29.372 29.700 -0.006 0.000 0.762 38 E HN 0.163 nan 8.360 nan 0.000 0.451 39 D N -0.639 119.752 120.400 -0.016 0.000 2.218 39 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 39 D C 1.917 178.193 176.300 -0.040 0.000 1.007 39 D CA 1.569 55.554 54.000 -0.025 0.000 0.879 39 D CB -0.306 40.481 40.800 -0.023 0.000 0.918 39 D HN 0.120 nan 8.370 nan 0.000 0.449 40 V N 0.428 120.320 119.914 -0.037 0.000 2.255 40 V HA -0.190 3.930 4.120 -0.000 0.000 0.243 40 V C 2.394 178.458 176.094 -0.051 0.000 1.038 40 V CA 1.520 63.786 62.300 -0.057 0.000 1.008 40 V CB -0.361 31.442 31.823 -0.033 0.000 0.645 40 V HN 0.154 nan 8.190 nan 0.000 0.449 41 R N 0.113 120.598 120.500 -0.025 0.000 2.136 41 R HA -0.307 4.033 4.340 -0.000 0.000 0.242 41 R C 2.342 178.629 176.300 -0.021 0.000 1.131 41 R CA 2.291 58.382 56.100 -0.016 0.000 0.937 41 R CB -0.652 29.644 30.300 -0.006 0.000 0.863 41 R HN 0.633 nan 8.270 nan 0.000 0.435 42 E N 0.987 121.173 120.200 -0.023 0.000 2.097 42 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 42 E C 2.073 178.654 176.600 -0.032 0.000 1.000 42 E CA 1.157 57.543 56.400 -0.023 0.000 0.804 42 E CB -0.060 29.627 29.700 -0.022 0.000 0.740 42 E HN 0.319 nan 8.360 nan 0.000 0.454 43 L N -0.004 121.187 121.223 -0.054 0.000 2.141 43 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 43 L C 2.423 179.256 176.870 -0.062 0.000 1.094 43 L CA 0.460 55.253 54.840 -0.078 0.000 0.763 43 L CB -0.177 41.796 42.059 -0.143 0.000 0.908 43 L HN 0.117 nan 8.230 nan 0.000 0.437 44 V N -0.455 119.431 119.914 -0.047 0.000 2.270 44 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 44 V C 1.870 177.967 176.094 0.005 0.000 1.043 44 V CA 1.818 64.111 62.300 -0.013 0.000 1.014 44 V CB -0.475 31.347 31.823 -0.001 0.000 0.645 44 V HN 0.435 nan 8.190 nan 0.000 0.447 45 D N -0.251 120.148 120.400 -0.002 0.000 2.384 45 D HA -0.139 4.501 4.640 -0.000 0.000 0.222 45 D C 1.914 178.217 176.300 0.005 0.000 0.976 45 D CA 0.831 54.833 54.000 0.003 0.000 0.915 45 D CB -0.001 40.798 40.800 -0.001 0.000 0.896 45 D HN 0.594 nan 8.370 nan 0.000 0.523 46 E N -0.759 119.443 120.200 0.003 0.000 2.452 46 E HA 0.143 4.493 4.350 -0.000 0.000 0.197 46 E C 1.411 178.029 176.600 0.031 0.000 1.022 46 E CA 0.331 56.736 56.400 0.008 0.000 0.890 46 E CB 0.677 30.374 29.700 -0.005 0.000 0.918 46 E HN 0.264 nan 8.360 nan 0.000 0.496 47 G N 1.015 109.842 108.800 0.045 0.000 2.241 47 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.244 47 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.244 47 G C 1.197 176.210 174.900 0.188 0.000 0.998 47 G CA 0.364 45.517 45.100 0.088 0.000 0.621 47 G HN 0.401 nan 8.290 nan 0.000 0.519 48 A N -0.440 122.455 122.820 0.125 0.000 2.070 48 A HA 0.487 4.807 4.320 -0.000 0.000 0.220 48 A C 1.130 178.754 177.584 0.066 0.000 1.159 48 A CA 1.382 53.484 52.037 0.109 0.000 0.656 48 A CB -0.052 18.920 19.000 -0.047 0.000 0.800 48 A HN 0.826 nan 8.150 nan 0.000 0.453 49 I N -0.060 120.548 120.570 0.063 0.000 2.410 49 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 49 I C -0.573 175.676 176.117 0.219 0.000 1.009 49 I CA -0.278 61.045 61.300 0.039 0.000 1.111 49 I CB 1.691 39.558 38.000 -0.221 0.000 1.262 49 I HN 0.331 nan 8.210 nan 0.000 0.443 50 Q N 4.107 124.154 119.800 0.413 0.000 2.668 50 Q HA 0.846 5.186 4.340 -0.000 0.000 0.298 50 Q C -1.157 175.008 176.000 0.275 0.000 1.071 50 Q CA -1.096 54.871 55.803 0.274 0.000 0.789 50 Q CB 2.859 31.699 28.738 0.171 0.000 1.497 50 Q HN 0.681 nan 8.270 nan 0.000 0.460 51 A N 1.277 124.190 122.820 0.155 0.000 2.332 51 A HA 0.531 4.851 4.320 -0.000 0.000 0.300 51 A C -0.956 176.672 177.584 0.074 0.000 1.153 51 A CA -0.595 51.522 52.037 0.134 0.000 0.764 51 A CB 0.891 19.950 19.000 0.099 0.000 1.174 51 A HN 0.532 nan 8.150 nan 0.000 0.467 52 K N 1.232 121.679 120.400 0.078 0.000 2.402 52 K HA 0.114 4.434 4.320 -0.000 0.000 0.265 52 K C -0.356 176.255 176.600 0.018 0.000 0.978 52 K CA 0.649 56.952 56.287 0.026 0.000 0.913 52 K CB 0.302 32.826 32.500 0.040 0.000 0.954 52 K HN 0.705 nan 8.250 nan 0.000 0.511 53 D N 2.078 122.478 120.400 -0.000 0.000 2.210 53 D HA 0.063 4.703 4.640 -0.000 0.000 0.249 53 D C -0.393 175.910 176.300 0.006 0.000 1.078 53 D CA -0.332 53.669 54.000 0.001 0.000 0.875 53 D CB 1.102 41.897 40.800 -0.009 0.000 1.175 53 D HN 0.370 nan 8.370 nan 0.000 0.440 54 K N 0.876 121.281 120.400 0.009 0.000 2.326 54 K HA 0.198 4.518 4.320 -0.000 0.000 0.275 54 K C 0.307 176.911 176.600 0.005 0.000 1.018 54 K CA -0.507 55.786 56.287 0.009 0.000 0.962 54 K CB 1.198 33.704 32.500 0.011 0.000 0.953 54 K HN 0.317 nan 8.250 nan 0.000 0.475 55 K N 0.457 120.860 120.400 0.005 0.000 2.240 55 K HA 0.619 4.939 4.320 -0.000 0.000 0.237 55 K C -0.340 176.262 176.600 0.003 0.000 1.027 55 K CA -0.950 55.339 56.287 0.003 0.000 0.937 55 K CB 1.415 33.917 32.500 0.003 0.000 1.171 55 K HN 0.736 nan 8.250 nan 0.000 0.479 56 G N 0.229 109.030 108.800 0.002 0.000 2.704 56 G HA2 0.286 4.246 3.960 -0.000 0.000 0.293 56 G HA3 0.286 4.246 3.960 -0.000 0.000 0.293 56 G C -1.691 173.211 174.900 0.002 0.000 1.421 56 G CA -1.156 43.945 45.100 0.003 0.000 0.870 56 G HN 0.597 nan 8.290 nan 0.000 0.492 57 N N 0.438 119.139 118.700 0.003 0.000 2.513 57 N HA 0.364 5.104 4.740 -0.000 0.000 0.268 57 N C 0.167 175.679 175.510 0.002 0.000 1.180 57 N CA 0.007 53.058 53.050 0.003 0.000 0.948 57 N CB 1.159 39.648 38.487 0.003 0.000 1.083 57 N HN 0.339 nan 8.380 nan 0.000 0.455 58 S N 1.777 117.478 115.700 0.002 0.000 2.455 58 S HA 0.122 4.592 4.470 -0.000 0.000 0.278 58 S C 1.034 175.636 174.600 0.003 0.000 1.216 58 S CA -0.444 57.757 58.200 0.002 0.000 1.055 58 S CB 0.556 63.757 63.200 0.002 0.000 0.939 58 S HN 0.435 nan 8.310 nan 0.000 0.494 59 R N 2.162 122.663 120.500 0.003 0.000 2.356 59 R HA 0.085 4.425 4.340 -0.000 0.000 0.234 59 R C 2.088 178.390 176.300 0.003 0.000 0.929 59 R CA 0.072 56.174 56.100 0.003 0.000 1.084 59 R CB -0.180 30.122 30.300 0.003 0.000 1.105 59 R HN 0.787 nan 8.270 nan 0.000 0.515 60 G N 1.561 110.363 108.800 0.003 0.000 2.511 60 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 60 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 60 G C 1.333 176.236 174.900 0.005 0.000 1.218 60 G CA 0.356 45.458 45.100 0.004 0.000 0.788 60 G HN 0.256 nan 8.290 nan 0.000 0.560 61 R N 0.715 121.218 120.500 0.005 0.000 2.139 61 R HA -0.091 4.249 4.340 -0.000 0.000 0.243 61 R C 2.945 179.250 176.300 0.007 0.000 1.145 61 R CA 1.119 57.223 56.100 0.006 0.000 0.976 61 R CB -0.426 29.878 30.300 0.006 0.000 0.866 61 R HN 0.382 nan 8.270 nan 0.000 0.449 62 A N 1.495 124.319 122.820 0.006 0.000 1.835 62 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 62 A C 2.128 179.716 177.584 0.007 0.000 1.199 62 A CA 1.489 53.530 52.037 0.006 0.000 0.615 62 A CB -0.497 18.506 19.000 0.005 0.000 0.838 62 A HN 0.223 nan 8.150 nan 0.000 0.444 63 R N -0.324 120.179 120.500 0.006 0.000 2.113 63 R HA -0.190 4.150 4.340 -0.000 0.000 0.244 63 R C 2.223 178.528 176.300 0.009 0.000 1.142 63 R CA 1.811 57.915 56.100 0.006 0.000 0.953 63 R CB -0.480 29.823 30.300 0.005 0.000 0.860 63 R HN 0.689 nan 8.270 nan 0.000 0.438 64 E N -0.036 120.170 120.200 0.010 0.000 2.097 64 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 64 E C 2.139 178.750 176.600 0.019 0.000 1.000 64 E CA 1.226 57.634 56.400 0.014 0.000 0.804 64 E CB -0.100 29.608 29.700 0.013 0.000 0.740 64 E HN 0.274 nan 8.360 nan 0.000 0.454 65 R N 0.876 121.386 120.500 0.016 0.000 2.055 65 R HA -0.147 4.193 4.340 -0.000 0.000 0.228 65 R C 2.295 178.605 176.300 0.017 0.000 1.143 65 R CA 1.477 57.589 56.100 0.020 0.000 0.945 65 R CB -0.068 30.241 30.300 0.016 0.000 0.841 65 R HN 0.137 nan 8.270 nan 0.000 0.429 66 Q N 0.112 119.918 119.800 0.010 0.000 2.268 66 Q HA -0.222 4.118 4.340 -0.000 0.000 0.210 66 Q C 1.973 177.975 176.000 0.003 0.000 0.988 66 Q CA 1.838 57.645 55.803 0.005 0.000 0.883 66 Q CB 0.039 28.779 28.738 0.004 0.000 0.911 66 Q HN 0.343 nan 8.270 nan 0.000 0.430 67 K N 0.155 120.560 120.400 0.008 0.000 1.991 67 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 67 K C 2.010 178.615 176.600 0.008 0.000 1.045 67 K CA 0.658 56.949 56.287 0.006 0.000 0.937 67 K CB 0.058 32.566 32.500 0.013 0.000 0.720 67 K HN -0.028 nan 8.250 nan 0.000 0.438 68 K N 1.096 121.515 120.400 0.031 0.000 2.059 68 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 68 K C 2.012 178.618 176.600 0.010 0.000 1.050 68 K CA 1.571 57.895 56.287 0.061 0.000 0.927 68 K CB -0.358 32.194 32.500 0.087 0.000 0.714 68 K HN 0.176 nan 8.250 nan 0.000 0.447 69 R N -0.013 120.490 120.500 0.005 0.000 2.280 69 R HA 0.036 4.376 4.340 -0.000 0.000 0.207 69 R C 2.130 178.407 176.300 -0.039 0.000 1.043 69 R CA 0.702 56.795 56.100 -0.013 0.000 1.006 69 R CB -0.061 30.240 30.300 0.002 0.000 0.885 69 R HN 0.197 nan 8.270 nan 0.000 0.467 70 A N 1.115 123.910 122.820 -0.042 0.000 1.911 70 A HA -0.088 4.232 4.320 -0.000 0.000 0.212 70 A C 1.962 179.498 177.584 -0.080 0.000 1.189 70 A CA 0.824 52.834 52.037 -0.046 0.000 0.639 70 A CB -0.079 18.903 19.000 -0.029 0.000 0.839 70 A HN 0.045 nan 8.150 nan 0.000 0.449 71 K N -0.478 119.857 120.400 -0.108 0.000 2.209 71 K HA 0.024 4.344 4.320 -0.000 0.000 0.204 71 K C 1.044 177.453 176.600 -0.319 0.000 1.048 71 K CA 1.783 57.961 56.287 -0.181 0.000 0.940 71 K CB -0.383 32.014 32.500 -0.171 0.000 0.729 71 K HN 0.965 nan 8.250 nan 0.000 0.451 72 G N -0.910 107.709 108.800 -0.302 0.000 2.205 72 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.180 72 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.180 72 G C -0.399 174.354 174.900 -0.245 0.000 1.004 72 G CA 0.009 44.943 45.100 -0.276 0.000 0.670 72 G HN 0.388 nan 8.290 nan 0.000 0.496 73 H N 0.073 119.144 119.070 0.003 0.000 2.570 73 H HA 0.605 5.161 4.556 -0.000 0.000 0.342 73 H C 0.913 176.242 175.328 0.003 0.000 1.245 73 H CA 0.405 56.454 56.048 0.003 0.000 1.318 73 H CB 0.509 30.272 29.762 0.002 0.000 1.694 73 H HN 0.337 nan 8.280 nan 0.000 0.592 74 Q N -0.141 119.749 119.800 0.150 0.000 2.470 74 Q HA -0.175 4.165 4.340 -0.000 0.000 0.290 74 Q C -0.324 175.707 176.000 0.050 0.000 1.353 74 Q CA 0.608 56.457 55.803 0.076 0.000 0.787 74 Q CB -1.129 27.648 28.738 0.065 0.000 1.158 74 Q HN 0.618 nan 8.270 nan 0.000 0.426 75 K N -0.774 119.656 120.400 0.049 0.000 2.684 75 K HA 0.180 4.500 4.320 -0.000 0.000 0.189 75 K C 0.519 177.137 176.600 0.029 0.000 1.154 75 K CA 0.246 56.552 56.287 0.031 0.000 1.109 75 K CB 1.193 33.706 32.500 0.022 0.000 0.826 75 K HN 0.280 nan 8.250 nan 0.000 0.501 76 G N 0.339 109.158 108.800 0.032 0.000 2.594 76 G HA2 0.230 4.190 3.960 -0.000 0.000 0.243 76 G HA3 0.230 4.190 3.960 -0.000 0.000 0.243 76 G C 1.061 175.972 174.900 0.018 0.000 1.229 76 G CA 0.054 45.169 45.100 0.026 0.000 0.843 76 G HN 0.189 nan 8.290 nan 0.000 0.578 77 A N 0.311 123.140 122.820 0.015 0.000 2.255 77 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 77 A C 2.311 179.902 177.584 0.010 0.000 1.175 77 A CA 2.114 54.158 52.037 0.012 0.000 0.682 77 A CB -0.388 18.618 19.000 0.010 0.000 0.784 77 A HN 1.038 nan 8.150 nan 0.000 0.482 78 G N -2.138 106.668 108.800 0.011 0.000 2.662 78 G HA2 0.135 4.095 3.960 -0.000 0.000 0.212 78 G HA3 0.135 4.095 3.960 -0.000 0.000 0.212 78 G C 1.327 176.233 174.900 0.010 0.000 1.141 78 G CA 0.841 45.946 45.100 0.009 0.000 0.797 78 G HN 0.464 nan 8.290 nan 0.000 0.531 79 S N 0.026 115.734 115.700 0.013 0.000 2.556 79 S HA 0.269 4.739 4.470 -0.000 0.000 0.216 79 S C 0.980 175.587 174.600 0.012 0.000 0.970 79 S CA -0.403 57.804 58.200 0.013 0.000 0.912 79 S CB 0.274 63.484 63.200 0.017 0.000 0.790 79 S HN 0.286 nan 8.310 nan 0.000 0.504 80 R N 0.746 121.253 120.500 0.011 0.000 2.459 80 R HA 0.420 4.760 4.340 -0.000 0.000 0.281 80 R C 0.581 176.886 176.300 0.008 0.000 1.050 80 R CA -0.215 55.891 56.100 0.009 0.000 1.055 80 R CB 0.609 30.915 30.300 0.009 0.000 1.045 80 R HN -0.123 nan 8.270 nan 0.000 0.495 81 K N -0.165 120.239 120.400 0.007 0.000 2.603 81 K HA 0.215 4.535 4.320 -0.000 0.000 0.205 81 K C 0.190 176.793 176.600 0.005 0.000 1.500 81 K CA 0.381 56.671 56.287 0.006 0.000 1.059 81 K CB 1.033 33.536 32.500 0.006 0.000 1.416 81 K HN 0.681 nan 8.250 nan 0.000 0.562 82 G N 1.066 109.869 108.800 0.006 0.000 2.425 82 G HA2 0.354 4.314 3.960 -0.000 0.000 0.302 82 G HA3 0.354 4.314 3.960 -0.000 0.000 0.302 82 G C -0.581 174.322 174.900 0.006 0.000 1.159 82 G CA -0.295 44.808 45.100 0.006 0.000 0.865 82 G HN 0.043 nan 8.290 nan 0.000 0.515 83 K N 0.453 120.856 120.400 0.005 0.000 2.218 83 K HA 0.302 4.622 4.320 -0.000 0.000 0.250 83 K C 1.710 178.313 176.600 0.006 0.000 1.024 83 K CA 0.832 57.122 56.287 0.005 0.000 0.842 83 K CB 0.209 32.711 32.500 0.004 0.000 1.041 83 K HN 0.418 nan 8.250 nan 0.000 0.522 84 A N 0.974 123.798 122.820 0.006 0.000 1.835 84 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 84 A C 2.097 179.687 177.584 0.010 0.000 1.199 84 A CA 2.099 54.141 52.037 0.008 0.000 0.615 84 A CB -1.658 17.346 19.000 0.008 0.000 0.838 84 A HN 0.850 nan 8.150 nan 0.000 0.444 85 G N -1.076 107.729 108.800 0.009 0.000 2.564 85 G HA2 0.073 4.033 3.960 -0.000 0.000 0.216 85 G HA3 0.073 4.033 3.960 -0.000 0.000 0.216 85 G C 1.406 176.313 174.900 0.011 0.000 1.124 85 G CA 1.410 46.516 45.100 0.011 0.000 0.764 85 G HN 0.811 nan 8.290 nan 0.000 0.550 86 A N 0.769 123.595 122.820 0.009 0.000 1.878 86 A HA 0.169 4.489 4.320 -0.000 0.000 0.213 86 A C 2.425 180.014 177.584 0.010 0.000 1.192 86 A CA 1.174 53.216 52.037 0.008 0.000 0.619 86 A CB -0.250 18.754 19.000 0.007 0.000 0.837 86 A HN 0.318 nan 8.150 nan 0.000 0.446 87 R N -0.812 119.694 120.500 0.010 0.000 2.070 87 R HA -0.057 4.283 4.340 -0.000 0.000 0.233 87 R C 1.108 177.415 176.300 0.012 0.000 1.137 87 R CA 1.477 57.583 56.100 0.010 0.000 0.945 87 R CB -0.103 30.202 30.300 0.009 0.000 0.845 87 R HN 0.624 nan 8.270 nan 0.000 0.430 88 Q N 1.089 120.898 119.800 0.014 0.000 2.310 88 Q HA 0.118 4.458 4.340 -0.000 0.000 0.270 88 Q C -1.376 174.638 176.000 0.023 0.000 1.025 88 Q CA -0.537 55.277 55.803 0.018 0.000 0.772 88 Q CB 1.391 30.140 28.738 0.019 0.000 1.253 88 Q HN 0.054 nan 8.270 nan 0.000 0.450 89 N N 2.392 121.107 118.700 0.026 0.000 2.431 89 N HA -0.037 4.703 4.740 -0.000 0.000 0.265 89 N C 0.698 176.235 175.510 0.045 0.000 1.184 89 N CA 0.623 53.691 53.050 0.031 0.000 0.943 89 N CB 1.140 39.645 38.487 0.030 0.000 1.080 89 N HN 0.804 nan 8.380 nan 0.000 0.477 90 S N 4.731 120.458 115.700 0.044 0.000 2.359 90 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 90 S C 1.704 176.366 174.600 0.104 0.000 1.039 90 S CA 0.865 59.102 58.200 0.062 0.000 1.042 90 S CB -0.248 62.973 63.200 0.036 0.000 0.915 90 S HN 0.639 nan 8.310 nan 0.000 0.439 91 K N 1.436 121.886 120.400 0.083 0.000 2.026 91 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 91 K C 2.326 179.033 176.600 0.178 0.000 1.048 91 K CA 1.863 58.224 56.287 0.124 0.000 0.929 91 K CB -0.519 32.019 32.500 0.063 0.000 0.713 91 K HN 0.663 nan 8.250 nan 0.000 0.439 92 E N 0.418 120.682 120.200 0.107 0.000 2.160 92 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 92 E C 1.558 178.208 176.600 0.082 0.000 0.991 92 E CA 1.774 58.224 56.400 0.084 0.000 0.810 92 E CB -0.057 29.674 29.700 0.052 0.000 0.742 92 E HN 0.340 nan 8.360 nan 0.000 0.466 93 D N -0.223 120.235 120.400 0.097 0.000 2.103 93 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 93 D C 1.707 178.067 176.300 0.099 0.000 0.978 93 D CA 1.294 55.343 54.000 0.080 0.000 0.829 93 D CB -0.422 40.427 40.800 0.082 0.000 0.981 93 D HN 0.415 nan 8.370 nan 0.000 0.464 94 W N 1.919 123.216 121.300 -0.005 0.000 2.338 94 W HA -0.178 4.482 4.660 -0.000 0.000 0.304 94 W C 1.501 178.015 176.519 -0.008 0.000 1.212 94 W CA 1.403 58.743 57.345 -0.008 0.000 1.264 94 W CB -0.347 29.106 29.460 -0.012 0.000 1.142 94 W HN 0.089 nan 8.180 nan 0.000 0.512 95 E N 0.493 120.656 120.200 -0.062 0.000 2.049 95 E HA -0.278 4.072 4.350 -0.000 0.000 0.198 95 E C 2.380 178.826 176.600 -0.256 0.000 1.007 95 E CA 2.137 58.431 56.400 -0.177 0.000 0.809 95 E CB -0.763 28.955 29.700 0.029 0.000 0.749 95 E HN 0.156 nan 8.360 nan 0.000 0.450 96 S N 0.493 116.108 115.700 -0.141 0.000 2.369 96 S HA -0.252 4.218 4.470 -0.000 0.000 0.225 96 S C 1.992 176.478 174.600 -0.189 0.000 1.043 96 S CA 1.569 59.695 58.200 -0.124 0.000 1.074 96 S CB -0.114 63.048 63.200 -0.065 0.000 0.962 96 S HN 0.154 nan 8.310 nan 0.000 0.433 97 R N 0.024 120.388 120.500 -0.227 0.000 2.082 97 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 97 R C 2.330 178.403 176.300 -0.379 0.000 1.136 97 R CA 1.752 57.702 56.100 -0.251 0.000 0.935 97 R CB -0.607 29.571 30.300 -0.203 0.000 0.842 97 R HN 0.401 nan 8.270 nan 0.000 0.430 98 I N 1.357 121.502 120.570 -0.709 0.000 2.335 98 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 98 I C 2.050 177.929 176.117 -0.396 0.000 1.129 98 I CA 1.536 62.389 61.300 -0.746 0.000 1.402 98 I CB -0.494 36.718 38.000 -1.314 0.000 1.069 98 I HN 0.189 nan 8.210 nan 0.000 0.424 99 R N 0.135 120.451 120.500 -0.306 0.000 2.066 99 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 99 R C 2.326 178.556 176.300 -0.117 0.000 1.131 99 R CA 1.462 57.467 56.100 -0.159 0.000 0.955 99 R CB -0.468 29.764 30.300 -0.113 0.000 0.851 99 R HN 0.376 nan 8.270 nan 0.000 0.432 100 A N 1.298 124.041 122.820 -0.128 0.000 1.892 100 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 100 A C 2.076 179.607 177.584 -0.088 0.000 1.188 100 A CA 1.530 53.513 52.037 -0.090 0.000 0.631 100 A CB -0.586 18.360 19.000 -0.089 0.000 0.822 100 A HN 0.362 nan 8.150 nan 0.000 0.447 101 Q N -1.158 118.564 119.800 -0.131 0.000 2.170 101 Q HA -0.163 4.177 4.340 -0.000 0.000 0.203 101 Q C 2.357 178.307 176.000 -0.084 0.000 0.976 101 Q CA 1.509 57.232 55.803 -0.134 0.000 0.858 101 Q CB -0.107 28.523 28.738 -0.179 0.000 0.907 101 Q HN 0.653 nan 8.270 nan 0.000 0.433 102 R N -0.756 119.707 120.500 -0.061 0.000 2.100 102 R HA -0.012 4.328 4.340 -0.000 0.000 0.220 102 R C 2.314 178.691 176.300 0.129 0.000 1.091 102 R CA 1.354 57.505 56.100 0.085 0.000 0.986 102 R CB -0.047 30.312 30.300 0.098 0.000 0.888 102 R HN 0.178 nan 8.270 nan 0.000 0.444 103 T N 1.319 115.900 114.554 0.045 0.000 2.674 103 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 103 T C 1.660 176.379 174.700 0.031 0.000 1.039 103 T CA 1.424 63.544 62.100 0.034 0.000 1.150 103 T CB -0.147 68.721 68.868 -0.001 0.000 0.864 103 T HN 0.040 nan 8.240 nan 0.000 0.427 104 K N 1.438 121.843 120.400 0.008 0.000 2.000 104 K HA -0.060 4.260 4.320 -0.000 0.000 0.218 104 K C 2.130 178.751 176.600 0.036 0.000 1.053 104 K CA 1.538 57.825 56.287 0.001 0.000 0.946 104 K CB -1.091 31.390 32.500 -0.031 0.000 0.723 104 K HN 0.304 nan 8.250 nan 0.000 0.446 105 L N 0.233 121.508 121.223 0.087 0.000 2.129 105 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 105 L C 2.764 179.738 176.870 0.175 0.000 1.087 105 L CA 1.745 56.710 54.840 0.209 0.000 0.757 105 L CB -0.479 41.804 42.059 0.373 0.000 0.896 105 L HN 0.326 nan 8.230 nan 0.000 0.434 106 R N 0.575 121.150 120.500 0.126 0.000 2.070 106 R HA -0.195 4.145 4.340 -0.000 0.000 0.232 106 R C 2.169 178.417 176.300 -0.087 0.000 1.138 106 R CA 1.937 58.019 56.100 -0.029 0.000 0.936 106 R CB -0.162 30.149 30.300 0.017 0.000 0.839 106 R HN 0.405 nan 8.270 nan 0.000 0.429 107 E N 0.793 120.970 120.200 -0.037 0.000 2.033 107 E HA -0.241 4.109 4.350 -0.000 0.000 0.199 107 E C 2.081 178.649 176.600 -0.053 0.000 1.011 107 E CA 1.732 58.106 56.400 -0.044 0.000 0.815 107 E CB -0.348 29.337 29.700 -0.025 0.000 0.755 107 E HN 0.389 nan 8.360 nan 0.000 0.451 108 L N 0.561 121.765 121.223 -0.033 0.000 2.351 108 L HA -0.197 4.143 4.340 -0.000 0.000 0.220 108 L C 2.649 179.487 176.870 -0.054 0.000 1.127 108 L CA 0.993 55.817 54.840 -0.027 0.000 0.786 108 L CB -0.509 41.554 42.059 0.007 0.000 0.914 108 L HN 0.132 nan 8.230 nan 0.000 0.443 109 R N -0.000 120.424 120.500 -0.126 0.000 2.112 109 R HA -0.076 4.264 4.340 -0.000 0.000 0.216 109 R C 1.646 177.858 176.300 -0.147 0.000 1.080 109 R CA 0.914 56.899 56.100 -0.193 0.000 0.996 109 R CB 0.184 30.200 30.300 -0.475 0.000 0.902 109 R HN 0.331 nan 8.270 nan 0.000 0.449 110 D N 0.317 120.638 120.400 -0.132 0.000 2.194 110 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 110 D C 1.235 177.497 176.300 -0.064 0.000 0.964 110 D CA 0.801 54.744 54.000 -0.095 0.000 0.846 110 D CB 0.014 40.763 40.800 -0.086 0.000 0.962 110 D HN 0.405 nan 8.370 nan 0.000 0.490 111 E N 0.577 120.743 120.200 -0.057 0.000 2.516 111 E HA -0.013 4.337 4.350 -0.000 0.000 0.199 111 E C 0.970 177.550 176.600 -0.034 0.000 1.069 111 E CA 0.476 56.853 56.400 -0.039 0.000 0.876 111 E CB -0.161 29.520 29.700 -0.032 0.000 0.843 111 E HN 0.249 nan 8.360 nan 0.000 0.530 112 G N 0.300 109.076 108.800 -0.041 0.000 2.168 112 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.257 112 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.257 112 G C 0.809 175.697 174.900 -0.021 0.000 0.997 112 G CA 0.845 45.926 45.100 -0.032 0.000 0.708 112 G HN 0.381 nan 8.290 nan 0.000 0.520 113 T N -0.407 114.136 114.554 -0.019 0.000 3.035 113 T HA 0.352 4.702 4.350 -0.000 0.000 0.259 113 T C 0.959 175.661 174.700 0.004 0.000 1.078 113 T CA 0.767 62.862 62.100 -0.008 0.000 1.132 113 T CB 0.254 69.117 68.868 -0.008 0.000 0.900 113 T HN 0.342 nan 8.240 nan 0.000 0.480 114 L N 2.073 123.300 121.223 0.007 0.000 2.381 114 L HA 0.451 4.791 4.340 -0.000 0.000 0.274 114 L C 0.130 177.020 176.870 0.032 0.000 0.988 114 L CA -0.926 53.937 54.840 0.039 0.000 0.824 114 L CB 2.021 44.131 42.059 0.085 0.000 1.263 114 L HN 0.116 nan 8.230 nan 0.000 0.410 115 S N -0.004 115.723 115.700 0.046 0.000 2.592 115 S HA 0.079 4.549 4.470 -0.000 0.000 0.271 115 S C 1.145 175.792 174.600 0.078 0.000 1.326 115 S CA -0.255 57.969 58.200 0.039 0.000 1.024 115 S CB 1.379 64.600 63.200 0.035 0.000 0.921 115 S HN 0.715 nan 8.310 nan 0.000 0.527 116 S N 0.818 116.551 115.700 0.055 0.000 2.571 116 S HA -0.119 4.351 4.470 -0.000 0.000 0.245 116 S C 1.453 176.131 174.600 0.130 0.000 0.976 116 S CA 0.762 59.019 58.200 0.096 0.000 0.954 116 S CB -1.019 62.206 63.200 0.041 0.000 0.756 116 S HN 0.958 nan 8.310 nan 0.000 0.535 117 S N 1.062 116.823 115.700 0.102 0.000 2.591 117 S HA 0.090 4.560 4.470 -0.000 0.000 0.235 117 S C 1.871 176.528 174.600 0.094 0.000 1.074 117 S CA -0.210 58.039 58.200 0.082 0.000 0.925 117 S CB -0.515 62.719 63.200 0.056 0.000 0.818 117 S HN 0.485 nan 8.310 nan 0.000 0.535 118 Q N 0.172 120.035 119.800 0.104 0.000 2.079 118 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 118 Q C 1.976 178.063 176.000 0.146 0.000 0.974 118 Q CA 1.678 57.546 55.803 0.108 0.000 0.840 118 Q CB -0.485 28.308 28.738 0.091 0.000 0.898 118 Q HN 0.726 nan 8.270 nan 0.000 0.430 119 Y N 1.940 122.263 120.300 0.037 0.000 2.070 119 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 119 Y C 2.474 178.420 175.900 0.076 0.000 1.148 119 Y CA 2.025 60.150 58.100 0.041 0.000 1.125 119 Y CB -0.319 38.142 38.460 0.001 0.000 0.975 119 Y HN -0.100 nan 8.280 nan 0.000 0.492 120 R N 0.942 121.360 120.500 -0.137 0.000 2.115 120 R HA -0.252 4.088 4.340 -0.000 0.000 0.239 120 R C 2.084 178.336 176.300 -0.081 0.000 1.133 120 R CA 2.323 58.293 56.100 -0.217 0.000 0.935 120 R CB -1.384 28.898 30.300 -0.031 0.000 0.853 120 R HN 0.640 nan 8.270 nan 0.000 0.433 121 D N -0.844 119.564 120.400 0.012 0.000 2.126 121 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 121 D C 1.895 178.252 176.300 0.095 0.000 1.001 121 D CA 2.076 56.115 54.000 0.065 0.000 0.841 121 D CB -0.098 40.760 40.800 0.096 0.000 0.949 121 D HN 0.283 nan 8.370 nan 0.000 0.446 122 L N -0.763 120.519 121.223 0.099 0.000 1.994 122 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 122 L C 2.349 179.274 176.870 0.092 0.000 1.071 122 L CA 1.320 56.242 54.840 0.137 0.000 0.745 122 L CB -0.886 41.219 42.059 0.077 0.000 0.892 122 L HN 0.256 nan 8.230 nan 0.000 0.431 123 Y N 1.465 121.646 120.300 -0.198 0.000 2.181 123 Y HA -0.352 4.198 4.550 -0.000 0.000 0.284 123 Y C 2.086 177.939 175.900 -0.077 0.000 1.179 123 Y CA 2.126 60.091 58.100 -0.225 0.000 1.179 123 Y CB -0.181 37.955 38.460 -0.540 0.000 0.973 123 Y HN 0.289 nan 8.280 nan 0.000 0.519 124 D N -0.684 119.782 120.400 0.109 0.000 2.149 124 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 124 D C 2.002 178.334 176.300 0.053 0.000 0.972 124 D CA 1.360 55.407 54.000 0.079 0.000 0.835 124 D CB -0.093 40.755 40.800 0.079 0.000 0.966 124 D HN 0.319 nan 8.370 nan 0.000 0.476 125 K N 0.412 120.871 120.400 0.099 0.000 2.062 125 K HA 0.065 4.385 4.320 -0.000 0.000 0.205 125 K C 2.129 178.832 176.600 0.171 0.000 1.051 125 K CA 0.914 57.255 56.287 0.090 0.000 0.941 125 K CB -0.060 32.505 32.500 0.108 0.000 0.719 125 K HN 0.026 nan 8.250 nan 0.000 0.440 126 A N 1.278 124.303 122.820 0.341 0.000 1.883 126 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 126 A C 2.379 180.029 177.584 0.109 0.000 1.186 126 A CA 2.040 54.268 52.037 0.319 0.000 0.624 126 A CB -1.291 17.717 19.000 0.012 0.000 0.822 126 A HN 0.436 nan 8.150 nan 0.000 0.444 127 G N -1.183 107.590 108.800 -0.045 0.000 2.559 127 G HA2 0.140 4.100 3.960 -0.000 0.000 0.216 127 G HA3 0.140 4.100 3.960 -0.000 0.000 0.216 127 G C 1.209 176.189 174.900 0.133 0.000 1.126 127 G CA 1.083 46.185 45.100 0.004 0.000 0.778 127 G HN 0.758 nan 8.290 nan 0.000 0.543 128 G N -0.505 108.345 108.800 0.083 0.000 2.880 128 G HA2 0.374 4.334 3.960 -0.000 0.000 0.209 128 G HA3 0.374 4.334 3.960 -0.000 0.000 0.209 128 G C 1.105 176.032 174.900 0.045 0.000 1.157 128 G CA 0.455 45.575 45.100 0.034 0.000 0.779 128 G HN 1.288 nan 8.290 nan 0.000 0.539 129 G N 0.437 109.329 108.800 0.152 0.000 2.289 129 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.280 129 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.280 129 G C 0.619 175.500 174.900 -0.032 0.000 1.089 129 G CA 0.310 45.520 45.100 0.184 0.000 0.939 129 G HN 0.374 nan 8.290 nan 0.000 0.499 130 E N -1.171 118.884 120.200 -0.242 0.000 2.472 130 E HA 0.194 4.544 4.350 -0.000 0.000 0.196 130 E C 0.308 176.413 176.600 -0.826 0.000 1.033 130 E CA 0.442 56.473 56.400 -0.615 0.000 0.886 130 E CB 0.259 29.405 29.700 -0.922 0.000 0.944 130 E HN 0.602 nan 8.360 nan 0.000 0.492 131 F N 0.395 120.310 119.950 -0.057 0.000 2.495 131 F HA 0.300 4.827 4.527 -0.000 0.000 0.327 131 F C 1.275 177.068 175.800 -0.011 0.000 1.103 131 F CA -0.955 57.019 58.000 -0.043 0.000 0.949 131 F CB 1.404 40.377 39.000 -0.046 0.000 1.142 131 F HN -0.288 nan 8.300 nan 0.000 0.457 132 D N 0.578 121.064 120.400 0.143 0.000 2.249 132 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 132 D C 0.382 176.730 176.300 0.079 0.000 0.962 132 D CA 1.020 55.075 54.000 0.092 0.000 0.860 132 D CB 0.421 41.258 40.800 0.062 0.000 0.955 132 D HN 0.490 nan 8.370 nan 0.000 0.505 133 S N -1.804 113.952 115.700 0.092 0.000 2.595 133 S HA 0.203 4.673 4.470 -0.000 0.000 0.270 133 S C 0.766 175.384 174.600 0.031 0.000 1.145 133 S CA -0.778 57.447 58.200 0.041 0.000 0.825 133 S CB 1.589 64.807 63.200 0.029 0.000 1.107 133 S HN -0.202 nan 8.310 nan 0.000 0.461 134 V N 1.631 121.537 119.914 -0.014 0.000 2.250 134 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 134 V C 3.112 179.198 176.094 -0.013 0.000 1.060 134 V CA 3.017 65.294 62.300 -0.038 0.000 1.030 134 V CB -1.736 30.064 31.823 -0.039 0.000 0.643 134 V HN 1.097 nan 8.190 nan 0.000 0.445 135 A N -0.172 122.654 122.820 0.009 0.000 1.892 135 A HA -0.377 3.943 4.320 -0.000 0.000 0.218 135 A C 2.051 179.670 177.584 0.057 0.000 1.188 135 A CA 2.578 54.630 52.037 0.025 0.000 0.631 135 A CB -0.939 18.076 19.000 0.026 0.000 0.822 135 A HN 0.620 nan 8.150 nan 0.000 0.447 136 D N -0.952 119.501 120.400 0.087 0.000 2.123 136 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 136 D C 1.760 178.203 176.300 0.238 0.000 0.992 136 D CA 1.356 55.451 54.000 0.158 0.000 0.833 136 D CB -0.191 40.715 40.800 0.176 0.000 0.954 136 D HN 0.285 nan 8.370 nan 0.000 0.455 137 L N 1.069 122.374 121.223 0.136 0.000 1.955 137 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 137 L C 2.022 178.912 176.870 0.032 0.000 1.072 137 L CA 1.973 56.758 54.840 -0.091 0.000 0.755 137 L CB -0.841 40.977 42.059 -0.401 0.000 0.888 137 L HN 0.094 nan 8.230 nan 0.000 0.432 138 E N -0.652 119.548 120.200 0.001 0.000 2.086 138 E HA -0.321 4.029 4.350 -0.000 0.000 0.205 138 E C 2.285 178.922 176.600 0.062 0.000 1.027 138 E CA 1.803 58.213 56.400 0.017 0.000 0.830 138 E CB -0.335 29.369 29.700 0.007 0.000 0.751 138 E HN 0.448 nan 8.360 nan 0.000 0.456 139 R N -0.246 120.310 120.500 0.094 0.000 2.133 139 R HA -0.215 4.125 4.340 -0.000 0.000 0.247 139 R C 2.351 178.739 176.300 0.147 0.000 1.151 139 R CA 1.705 57.869 56.100 0.106 0.000 0.971 139 R CB -0.423 29.948 30.300 0.118 0.000 0.866 139 R HN 0.330 nan 8.270 nan 0.000 0.447 140 Y N 0.925 121.300 120.300 0.126 0.000 2.337 140 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 140 Y C 1.899 177.872 175.900 0.121 0.000 1.123 140 Y CA 0.848 59.051 58.100 0.172 0.000 1.201 140 Y CB -0.052 38.646 38.460 0.396 0.000 1.011 140 Y HN -0.059 nan 8.280 nan 0.000 0.545 141 I N 0.061 120.648 120.570 0.028 0.000 2.202 141 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 141 I C 0.558 176.604 176.117 -0.119 0.000 1.091 141 I CA 1.348 62.607 61.300 -0.069 0.000 1.368 141 I CB -0.426 37.572 38.000 -0.004 0.000 1.058 141 I HN 0.075 nan 8.210 nan 0.000 0.410 142 D N 2.971 123.330 120.400 -0.068 0.000 2.826 142 D HA 0.298 4.938 4.640 -0.000 0.000 0.229 142 D C 0.690 176.936 176.300 -0.090 0.000 1.091 142 D CA 0.648 54.612 54.000 -0.060 0.000 1.061 142 D CB -0.562 40.223 40.800 -0.025 0.000 1.155 142 D HN 0.352 nan 8.370 nan 0.000 0.450 143 A N 0.351 123.079 122.820 -0.154 0.000 6.807 143 A HA 0.049 4.369 4.320 -0.000 0.000 0.291 143 A C 0.570 178.063 177.584 -0.151 0.000 2.085 143 A CA 0.702 52.637 52.037 -0.169 0.000 0.945 143 A CB -1.422 17.524 19.000 -0.090 0.000 1.037 143 A HN 0.956 nan 8.150 nan 0.000 0.429 144 N N 0.000 118.634 118.700 -0.111 0.000 1.763 144 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 144 N CA 0.000 nan 53.050 nan 0.000 0.885 144 N CB 0.000 nan 38.487 nan 0.000 1.341 144 N HN 0.000 nan 8.380 nan 0.000 0.667