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 1yjw_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 0.000 174.704 174.700 0.006 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 2 D N 2.671 123.078 120.400 0.011 0.000 2.454 2 D HA 0.353 4.993 4.640 -0.000 0.000 0.247 2 D C 0.709 177.032 176.300 0.039 0.000 1.129 2 D CA -0.757 53.254 54.000 0.019 0.000 0.877 2 D CB 0.883 41.691 40.800 0.012 0.000 1.082 2 D HN 0.627 nan 8.370 nan 0.000 0.537 3 L N 2.512 123.775 121.223 0.067 0.000 2.612 3 L HA 0.017 4.357 4.340 -0.000 0.000 0.230 3 L C 2.231 179.197 176.870 0.159 0.000 1.140 3 L CA 0.004 54.931 54.840 0.146 0.000 0.896 3 L CB -0.228 41.989 42.059 0.263 0.000 1.065 3 L HN 0.284 nan 8.230 nan 0.000 0.447 4 S N 0.602 116.341 115.700 0.065 0.000 2.383 4 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 4 S C 2.232 176.863 174.600 0.050 0.000 1.030 4 S CA 0.977 59.194 58.200 0.029 0.000 1.002 4 S CB -0.255 62.948 63.200 0.006 0.000 0.829 4 S HN 0.398 nan 8.310 nan 0.000 0.467 5 A N 1.738 124.594 122.820 0.059 0.000 1.883 5 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 5 A C 2.342 179.979 177.584 0.089 0.000 1.186 5 A CA 1.908 53.978 52.037 0.055 0.000 0.624 5 A CB -1.038 17.986 19.000 0.040 0.000 0.822 5 A HN 0.514 nan 8.150 nan 0.000 0.444 6 Q N 0.151 120.035 119.800 0.140 0.000 2.030 6 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 6 Q C 2.074 178.270 176.000 0.328 0.000 0.986 6 Q CA 1.711 57.637 55.803 0.205 0.000 0.843 6 Q CB -0.316 28.537 28.738 0.192 0.000 0.904 6 Q HN 0.491 nan 8.270 nan 0.000 0.420 7 K N 0.323 120.921 120.400 0.329 0.000 2.144 7 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 7 K C 2.035 178.665 176.600 0.049 0.000 1.047 7 K CA 1.595 57.905 56.287 0.038 0.000 0.927 7 K CB -0.279 32.096 32.500 -0.208 0.000 0.716 7 K HN 0.237 nan 8.250 nan 0.000 0.454 8 R N 0.787 121.320 120.500 0.055 0.000 2.075 8 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 8 R C 2.461 178.795 176.300 0.056 0.000 1.126 8 R CA 0.879 57.002 56.100 0.038 0.000 0.963 8 R CB -0.141 30.177 30.300 0.029 0.000 0.858 8 R HN 0.097 nan 8.270 nan 0.000 0.435 9 L N 0.252 121.522 121.223 0.079 0.000 2.027 9 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 9 L C 2.756 179.679 176.870 0.089 0.000 1.074 9 L CA 1.232 56.115 54.840 0.072 0.000 0.745 9 L CB -0.588 41.510 42.059 0.064 0.000 0.898 9 L HN 0.320 nan 8.230 nan 0.000 0.433 10 A N 0.217 123.125 122.820 0.148 0.000 1.883 10 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 10 A C 2.516 180.172 177.584 0.120 0.000 1.186 10 A CA 1.797 53.938 52.037 0.173 0.000 0.624 10 A CB -0.777 18.439 19.000 0.361 0.000 0.822 10 A HN 0.405 nan 8.150 nan 0.000 0.444 11 A N -0.478 122.396 122.820 0.090 0.000 2.024 11 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 11 A C 1.935 179.546 177.584 0.045 0.000 1.164 11 A CA 2.003 54.072 52.037 0.053 0.000 0.643 11 A CB -0.454 18.560 19.000 0.023 0.000 0.806 11 A HN 0.659 nan 8.150 nan 0.000 0.451 12 D N -0.808 119.619 120.400 0.046 0.000 2.201 12 D HA -0.080 4.560 4.640 -0.000 0.000 0.209 12 D C 2.025 178.347 176.300 0.037 0.000 0.961 12 D CA 1.331 55.352 54.000 0.035 0.000 0.861 12 D CB -0.049 40.769 40.800 0.030 0.000 0.997 12 D HN 0.177 nan 8.370 nan 0.000 0.486 13 V N 1.245 121.186 119.914 0.045 0.000 2.261 13 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 13 V C 2.604 178.723 176.094 0.043 0.000 1.047 13 V CA 1.307 63.631 62.300 0.041 0.000 1.015 13 V CB -0.459 31.390 31.823 0.043 0.000 0.642 13 V HN 0.239 nan 8.190 nan 0.000 0.446 14 L N -0.029 121.228 121.223 0.056 0.000 2.362 14 L HA -0.025 4.315 4.340 -0.000 0.000 0.219 14 L C 1.181 178.077 176.870 0.042 0.000 1.134 14 L CA 1.398 56.272 54.840 0.056 0.000 0.807 14 L CB -0.555 41.550 42.059 0.076 0.000 0.927 14 L HN 0.547 nan 8.230 nan 0.000 0.447 15 D N 1.067 121.490 120.400 0.038 0.000 2.956 15 D HA -0.150 4.490 4.640 -0.000 0.000 0.240 15 D C -1.075 175.242 176.300 0.027 0.000 1.141 15 D CA 0.299 54.316 54.000 0.029 0.000 0.820 15 D CB -0.541 40.273 40.800 0.024 0.000 0.988 15 D HN 0.060 nan 8.370 nan 0.000 0.417 16 V N -0.448 119.484 119.914 0.030 0.000 3.178 16 V HA 0.706 4.826 4.120 -0.000 0.000 0.302 16 V C 1.230 177.336 176.094 0.020 0.000 1.262 16 V CA -0.737 61.578 62.300 0.026 0.000 1.030 16 V CB 1.759 33.602 31.823 0.034 0.000 1.074 16 V HN 0.341 nan 8.190 nan 0.000 0.438 17 G N 0.511 109.319 108.800 0.013 0.000 2.414 17 G HA2 0.198 4.158 3.960 -0.000 0.000 0.236 17 G HA3 0.198 4.158 3.960 -0.000 0.000 0.236 17 G C 0.590 175.489 174.900 -0.001 0.000 1.293 17 G CA -0.041 45.063 45.100 0.005 0.000 0.869 17 G HN 0.900 nan 8.290 nan 0.000 0.556 18 K N 1.525 121.918 120.400 -0.011 0.000 2.074 18 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 18 K C 1.981 178.551 176.600 -0.050 0.000 1.048 18 K CA 1.457 57.724 56.287 -0.033 0.000 0.926 18 K CB -0.027 32.450 32.500 -0.039 0.000 0.713 18 K HN 0.459 nan 8.250 nan 0.000 0.444 19 N N 0.739 119.419 118.700 -0.033 0.000 2.585 19 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 19 N C 1.325 176.828 175.510 -0.013 0.000 1.102 19 N CA 0.822 53.854 53.050 -0.030 0.000 0.920 19 N CB 0.128 38.605 38.487 -0.018 0.000 0.963 19 N HN 0.273 nan 8.380 nan 0.000 0.447 20 R N 0.171 120.671 120.500 -0.001 0.000 2.225 20 R HA 0.083 4.423 4.340 -0.000 0.000 0.194 20 R C 0.794 177.129 176.300 0.059 0.000 0.957 20 R CA -0.090 56.026 56.100 0.028 0.000 1.042 20 R CB 0.243 30.560 30.300 0.028 0.000 1.004 20 R HN 0.002 nan 8.270 nan 0.000 0.509 21 V N 0.348 120.280 119.914 0.030 0.000 2.694 21 V HA 0.001 4.121 4.120 -0.000 0.000 0.306 21 V C -0.822 175.320 176.094 0.079 0.000 1.054 21 V CA -0.222 62.121 62.300 0.073 0.000 1.161 21 V CB 0.461 32.301 31.823 0.029 0.000 0.916 21 V HN 0.311 nan 8.190 nan 0.000 0.490 22 W N 7.279 128.599 121.300 0.033 0.000 2.587 22 W HA 0.710 5.370 4.660 0.000 0.000 0.324 22 W C -1.528 175.184 176.519 0.322 0.000 1.040 22 W CA -1.261 56.124 57.345 0.066 0.000 1.222 22 W CB 1.684 31.181 29.460 0.062 0.000 1.381 22 W HN 0.533 nan 8.180 nan 0.000 0.483 23 F N 5.909 125.477 119.950 -0.636 0.000 2.426 23 F HA 0.199 4.726 4.527 -0.000 0.000 0.348 23 F C 0.647 175.647 175.800 -1.335 0.000 1.124 23 F CA -1.803 55.788 58.000 -0.683 0.000 1.008 23 F CB 0.828 39.605 39.000 -0.371 0.000 1.139 23 F HN 0.344 nan 8.300 nan 0.000 0.452 24 N N 5.719 123.760 118.700 -1.099 0.000 2.414 24 N HA -0.011 4.729 4.740 -0.000 0.000 0.268 24 N C -1.856 173.402 175.510 -0.421 0.000 1.286 24 N CA -0.759 51.735 53.050 -0.927 0.000 0.896 24 N CB 1.194 39.559 38.487 -0.202 0.000 1.093 24 N HN 0.211 nan 8.380 nan 0.000 0.480 25 P HA -0.076 nan 4.420 nan 0.000 0.223 25 P C 0.003 177.262 177.300 -0.070 0.000 1.144 25 P CA 1.234 64.251 63.100 -0.139 0.000 0.783 25 P CB 0.275 31.937 31.700 -0.063 0.000 0.771 26 E N -1.190 118.980 120.200 -0.048 0.000 2.474 26 E HA 0.122 4.472 4.350 -0.000 0.000 0.195 26 E C 1.002 177.581 176.600 -0.036 0.000 1.039 26 E CA 0.055 56.444 56.400 -0.020 0.000 0.881 26 E CB 0.169 29.878 29.700 0.015 0.000 0.970 26 E HN 0.243 nan 8.360 nan 0.000 0.486 27 R N 0.503 120.960 120.500 -0.072 0.000 2.662 27 R HA 0.181 4.521 4.340 -0.000 0.000 0.396 27 R C 1.055 177.288 176.300 -0.111 0.000 1.096 27 R CA -0.045 56.005 56.100 -0.083 0.000 1.081 27 R CB 0.415 30.663 30.300 -0.086 0.000 1.382 27 R HN 0.134 nan 8.270 nan 0.000 0.580 28 Q N 0.403 120.148 119.800 -0.092 0.000 2.030 28 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 28 Q C 2.132 178.088 176.000 -0.074 0.000 0.986 28 Q CA 1.950 57.706 55.803 -0.079 0.000 0.843 28 Q CB -0.240 28.471 28.738 -0.044 0.000 0.904 28 Q HN 0.467 nan 8.270 nan 0.000 0.420 29 G N 1.615 110.382 108.800 -0.055 0.000 2.556 29 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.220 29 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.220 29 G C 1.030 175.895 174.900 -0.058 0.000 1.156 29 G CA 1.460 46.532 45.100 -0.046 0.000 0.766 29 G HN 0.294 nan 8.290 nan 0.000 0.583 30 D N 0.589 120.947 120.400 -0.071 0.000 2.084 30 D HA -0.074 4.566 4.640 -0.000 0.000 0.194 30 D C 2.647 178.880 176.300 -0.111 0.000 0.990 30 D CA 0.834 54.786 54.000 -0.079 0.000 0.826 30 D CB -0.211 40.542 40.800 -0.078 0.000 0.971 30 D HN 0.375 nan 8.370 nan 0.000 0.453 31 I N 1.613 122.083 120.570 -0.167 0.000 2.399 31 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 31 I C 2.572 178.593 176.117 -0.160 0.000 1.146 31 I CA 0.743 61.892 61.300 -0.251 0.000 1.412 31 I CB -0.257 37.476 38.000 -0.445 0.000 1.076 31 I HN -0.080 nan 8.210 nan 0.000 0.432 32 A N 0.924 123.685 122.820 -0.099 0.000 1.845 32 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 32 A C 1.948 179.503 177.584 -0.047 0.000 1.195 32 A CA 2.016 54.021 52.037 -0.053 0.000 0.616 32 A CB -0.636 18.342 19.000 -0.037 0.000 0.832 32 A HN 0.348 nan 8.150 nan 0.000 0.443 33 D N 0.527 120.898 120.400 -0.050 0.000 2.309 33 D HA 0.056 4.696 4.640 -0.000 0.000 0.212 33 D C 0.965 177.239 176.300 -0.043 0.000 0.968 33 D CA 1.021 54.998 54.000 -0.040 0.000 0.882 33 D CB -0.496 40.282 40.800 -0.037 0.000 0.918 33 D HN 0.430 nan 8.370 nan 0.000 0.503 34 A N 0.880 123.663 122.820 -0.062 0.000 2.491 34 A HA 0.160 4.480 4.320 -0.000 0.000 0.261 34 A C 1.037 178.598 177.584 -0.040 0.000 1.101 34 A CA -0.055 51.945 52.037 -0.062 0.000 0.772 34 A CB 0.194 19.133 19.000 -0.101 0.000 1.043 34 A HN -0.014 nan 8.150 nan 0.000 0.501 35 I N 1.594 122.148 120.570 -0.026 0.000 3.812 35 I HA 0.038 4.208 4.170 -0.000 0.000 0.292 35 I C 1.542 177.655 176.117 -0.007 0.000 1.206 35 I CA 1.517 62.809 61.300 -0.013 0.000 1.370 35 I CB -0.815 37.179 38.000 -0.010 0.000 1.328 35 I HN 0.711 nan 8.210 nan 0.000 0.453 36 T N -1.522 113.027 114.554 -0.009 0.000 2.943 36 T HA 0.374 4.724 4.350 -0.000 0.000 0.284 36 T C 1.154 175.853 174.700 -0.002 0.000 1.015 36 T CA -0.481 61.617 62.100 -0.003 0.000 1.042 36 T CB 2.059 70.925 68.868 -0.003 0.000 1.055 36 T HN 0.017 nan 8.240 nan 0.000 0.500 37 R N 0.222 120.725 120.500 0.005 0.000 2.133 37 R HA -0.155 4.185 4.340 -0.000 0.000 0.247 37 R C 2.283 178.586 176.300 0.004 0.000 1.151 37 R CA 1.893 57.998 56.100 0.009 0.000 0.971 37 R CB -0.356 29.951 30.300 0.012 0.000 0.866 37 R HN 0.796 nan 8.270 nan 0.000 0.447 38 E N 0.853 121.053 120.200 0.000 0.000 2.031 38 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 38 E C 1.360 177.954 176.600 -0.009 0.000 0.994 38 E CA 1.705 58.104 56.400 -0.002 0.000 0.800 38 E CB -0.156 29.542 29.700 -0.003 0.000 0.752 38 E HN 0.198 nan 8.360 nan 0.000 0.447 39 D N -0.290 120.101 120.400 -0.015 0.000 2.172 39 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 39 D C 1.999 178.277 176.300 -0.037 0.000 0.999 39 D CA 1.244 55.228 54.000 -0.027 0.000 0.856 39 D CB -0.234 40.547 40.800 -0.032 0.000 0.934 39 D HN 0.138 nan 8.370 nan 0.000 0.453 40 V N 1.304 121.201 119.914 -0.030 0.000 2.244 40 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 40 V C 2.524 178.608 176.094 -0.016 0.000 1.042 40 V CA 1.504 63.784 62.300 -0.033 0.000 1.006 40 V CB -0.369 31.451 31.823 -0.004 0.000 0.641 40 V HN 0.133 nan 8.190 nan 0.000 0.446 41 R N -0.114 120.386 120.500 -0.000 0.000 2.117 41 R HA -0.264 4.076 4.340 -0.000 0.000 0.243 41 R C 2.305 178.606 176.300 0.003 0.000 1.143 41 R CA 1.963 58.068 56.100 0.008 0.000 0.968 41 R CB -0.414 29.892 30.300 0.010 0.000 0.863 41 R HN 0.668 nan 8.270 nan 0.000 0.444 42 E N 1.146 121.342 120.200 -0.007 0.000 2.047 42 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 42 E C 2.004 178.597 176.600 -0.013 0.000 0.987 42 E CA 0.850 57.244 56.400 -0.009 0.000 0.799 42 E CB 0.001 29.692 29.700 -0.015 0.000 0.752 42 E HN 0.279 nan 8.360 nan 0.000 0.449 43 L N 0.418 121.623 121.223 -0.031 0.000 2.265 43 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 43 L C 2.359 179.224 176.870 -0.009 0.000 1.117 43 L CA 0.356 55.170 54.840 -0.043 0.000 0.782 43 L CB -0.092 41.904 42.059 -0.106 0.000 0.914 43 L HN 0.129 nan 8.230 nan 0.000 0.441 44 V N -0.563 119.355 119.914 0.007 0.000 2.323 44 V HA -0.235 3.885 4.120 -0.000 0.000 0.244 44 V C 1.946 178.063 176.094 0.038 0.000 1.041 44 V CA 1.703 64.027 62.300 0.040 0.000 1.025 44 V CB -0.422 31.427 31.823 0.044 0.000 0.656 44 V HN 0.408 nan 8.190 nan 0.000 0.451 45 D N 0.026 120.440 120.400 0.023 0.000 2.218 45 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 45 D C 2.051 178.364 176.300 0.021 0.000 0.976 45 D CA 0.955 54.967 54.000 0.020 0.000 0.853 45 D CB -0.129 40.678 40.800 0.012 0.000 0.939 45 D HN 0.548 nan 8.370 nan 0.000 0.481 46 E N -0.448 119.765 120.200 0.020 0.000 2.435 46 E HA 0.122 4.472 4.350 -0.000 0.000 0.195 46 E C 1.266 177.893 176.600 0.045 0.000 1.029 46 E CA 0.391 56.805 56.400 0.023 0.000 0.865 46 E CB 0.263 29.969 29.700 0.011 0.000 0.833 46 E HN 0.283 nan 8.360 nan 0.000 0.510 47 G N 0.751 109.588 108.800 0.062 0.000 2.159 47 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.256 47 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.256 47 G C 1.029 176.039 174.900 0.184 0.000 0.977 47 G CA 0.441 45.601 45.100 0.100 0.000 0.652 47 G HN 0.422 nan 8.290 nan 0.000 0.531 48 A N -0.678 122.222 122.820 0.132 0.000 1.968 48 A HA 0.517 4.837 4.320 -0.000 0.000 0.217 48 A C 1.201 178.887 177.584 0.169 0.000 1.169 48 A CA 1.287 53.398 52.037 0.125 0.000 0.638 48 A CB 0.041 19.030 19.000 -0.019 0.000 0.812 48 A HN 0.775 nan 8.150 nan 0.000 0.446 49 I N 0.062 120.724 120.570 0.153 0.000 2.404 49 I HA 0.351 4.521 4.170 -0.000 0.000 0.293 49 I C -0.502 175.807 176.117 0.320 0.000 0.992 49 I CA -0.301 61.143 61.300 0.241 0.000 1.149 49 I CB 1.622 39.682 38.000 0.099 0.000 1.315 49 I HN 0.358 nan 8.210 nan 0.000 0.446 50 Q N 4.068 124.135 119.800 0.444 0.000 2.553 50 Q HA 0.771 5.111 4.340 -0.000 0.000 0.293 50 Q C -1.299 174.846 176.000 0.243 0.000 1.038 50 Q CA -1.067 54.905 55.803 0.281 0.000 0.777 50 Q CB 2.731 31.585 28.738 0.193 0.000 1.487 50 Q HN 0.716 nan 8.270 nan 0.000 0.426 51 A N 1.533 124.431 122.820 0.129 0.000 2.291 51 A HA 0.527 4.847 4.320 -0.000 0.000 0.311 51 A C -0.766 176.845 177.584 0.046 0.000 1.224 51 A CA -0.540 51.554 52.037 0.096 0.000 0.821 51 A CB 0.658 19.700 19.000 0.070 0.000 1.172 51 A HN 0.538 nan 8.150 nan 0.000 0.494 52 K N 1.345 121.773 120.400 0.046 0.000 2.397 52 K HA 0.121 4.441 4.320 -0.000 0.000 0.265 52 K C -0.338 176.262 176.600 -0.001 0.000 0.982 52 K CA 0.496 56.784 56.287 0.002 0.000 0.931 52 K CB 0.307 32.816 32.500 0.016 0.000 0.943 52 K HN 0.688 nan 8.250 nan 0.000 0.501 53 D N 2.147 122.537 120.400 -0.016 0.000 2.304 53 D HA 0.054 4.694 4.640 -0.000 0.000 0.250 53 D C -0.405 175.891 176.300 -0.006 0.000 1.107 53 D CA -0.165 53.828 54.000 -0.011 0.000 0.885 53 D CB 0.945 41.733 40.800 -0.019 0.000 1.192 53 D HN 0.348 nan 8.370 nan 0.000 0.436 54 K N 0.944 121.343 120.400 -0.002 0.000 2.205 54 K HA 0.309 4.629 4.320 -0.000 0.000 0.279 54 K C 0.260 176.858 176.600 -0.002 0.000 1.027 54 K CA -0.775 55.512 56.287 0.000 0.000 0.932 54 K CB 1.456 33.957 32.500 0.003 0.000 1.032 54 K HN 0.266 nan 8.250 nan 0.000 0.466 55 K N 0.668 121.067 120.400 -0.002 0.000 2.179 55 K HA 0.539 4.859 4.320 -0.000 0.000 0.238 55 K C -0.244 176.355 176.600 -0.001 0.000 1.033 55 K CA -0.927 55.358 56.287 -0.003 0.000 0.926 55 K CB 1.049 33.547 32.500 -0.003 0.000 1.151 55 K HN 0.708 nan 8.250 nan 0.000 0.492 56 G N 0.533 109.332 108.800 -0.002 0.000 2.731 56 G HA2 0.253 4.213 3.960 -0.000 0.000 0.298 56 G HA3 0.253 4.213 3.960 -0.000 0.000 0.298 56 G C -1.500 173.399 174.900 -0.001 0.000 1.424 56 G CA -1.038 44.062 45.100 -0.001 0.000 1.029 56 G HN 0.561 nan 8.290 nan 0.000 0.518 57 N N 0.559 119.260 118.700 0.000 0.000 2.407 57 N HA 0.196 4.936 4.740 -0.000 0.000 0.250 57 N C 0.427 175.937 175.510 0.000 0.000 1.236 57 N CA 0.300 53.350 53.050 0.000 0.000 0.879 57 N CB 0.780 39.268 38.487 0.001 0.000 1.088 57 N HN 0.326 nan 8.380 nan 0.000 0.450 58 S N 1.821 117.521 115.700 -0.000 0.000 2.430 58 S HA 0.118 4.588 4.470 -0.000 0.000 0.282 58 S C 1.126 175.727 174.600 0.001 0.000 1.186 58 S CA -0.448 57.752 58.200 -0.000 0.000 1.060 58 S CB 0.402 63.602 63.200 -0.001 0.000 0.966 58 S HN 0.380 nan 8.310 nan 0.000 0.501 59 R N 2.297 122.798 120.500 0.000 0.000 2.325 59 R HA 0.047 4.387 4.340 -0.000 0.000 0.214 59 R C 2.105 178.405 176.300 0.001 0.000 0.961 59 R CA 0.135 56.236 56.100 0.001 0.000 1.086 59 R CB -0.285 30.016 30.300 0.001 0.000 1.037 59 R HN 0.774 nan 8.270 nan 0.000 0.493 60 G N 1.841 110.641 108.800 0.000 0.000 2.552 60 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.216 60 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.216 60 G C 1.305 176.205 174.900 0.001 0.000 1.240 60 G CA 0.422 45.522 45.100 -0.001 0.000 0.796 60 G HN 0.289 nan 8.290 nan 0.000 0.568 61 R N 0.834 121.335 120.500 0.002 0.000 2.170 61 R HA -0.013 4.327 4.340 -0.000 0.000 0.242 61 R C 2.888 179.191 176.300 0.006 0.000 1.145 61 R CA 1.021 57.123 56.100 0.004 0.000 0.984 61 R CB -0.421 29.881 30.300 0.005 0.000 0.869 61 R HN 0.372 nan 8.270 nan 0.000 0.455 62 A N 1.704 124.527 122.820 0.006 0.000 1.858 62 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 62 A C 2.134 179.722 177.584 0.007 0.000 1.190 62 A CA 1.293 53.334 52.037 0.007 0.000 0.617 62 A CB -0.399 18.604 19.000 0.006 0.000 0.827 62 A HN 0.219 nan 8.150 nan 0.000 0.443 63 R N -0.232 120.271 120.500 0.004 0.000 2.103 63 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 63 R C 2.182 178.484 176.300 0.002 0.000 1.142 63 R CA 1.727 57.828 56.100 0.002 0.000 0.960 63 R CB -0.423 29.876 30.300 -0.001 0.000 0.858 63 R HN 0.692 nan 8.270 nan 0.000 0.439 64 E N 0.139 120.340 120.200 0.001 0.000 2.058 64 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 64 E C 2.149 178.754 176.600 0.009 0.000 0.997 64 E CA 1.071 57.471 56.400 0.000 0.000 0.801 64 E CB -0.122 29.579 29.700 0.001 0.000 0.746 64 E HN 0.255 nan 8.360 nan 0.000 0.450 65 R N 1.003 121.512 120.500 0.015 0.000 2.081 65 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 65 R C 2.181 178.497 176.300 0.028 0.000 1.131 65 R CA 1.517 57.633 56.100 0.025 0.000 0.960 65 R CB -0.020 30.294 30.300 0.024 0.000 0.856 65 R HN 0.218 nan 8.270 nan 0.000 0.436 66 Q N 0.216 120.027 119.800 0.020 0.000 2.135 66 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 66 Q C 2.007 178.021 176.000 0.022 0.000 0.981 66 Q CA 1.843 57.658 55.803 0.020 0.000 0.856 66 Q CB 0.040 28.786 28.738 0.013 0.000 0.902 66 Q HN 0.364 nan 8.270 nan 0.000 0.425 67 K N 0.651 121.059 120.400 0.013 0.000 1.965 67 K HA -0.131 4.189 4.320 -0.000 0.000 0.214 67 K C 2.024 178.640 176.600 0.027 0.000 1.046 67 K CA 0.981 57.271 56.287 0.006 0.000 0.944 67 K CB -0.130 32.357 32.500 -0.022 0.000 0.726 67 K HN -0.004 nan 8.250 nan 0.000 0.441 68 K N 1.005 121.421 120.400 0.027 0.000 2.097 68 K HA -0.246 4.074 4.320 -0.000 0.000 0.214 68 K C 2.170 178.831 176.600 0.101 0.000 1.052 68 K CA 1.703 58.031 56.287 0.068 0.000 0.932 68 K CB -0.375 32.182 32.500 0.095 0.000 0.716 68 K HN 0.228 nan 8.250 nan 0.000 0.455 69 R N -0.075 120.472 120.500 0.078 0.000 2.090 69 R HA -0.005 4.335 4.340 -0.000 0.000 0.228 69 R C 2.455 178.786 176.300 0.050 0.000 1.110 69 R CA 0.966 57.107 56.100 0.069 0.000 0.973 69 R CB -0.308 30.023 30.300 0.051 0.000 0.869 69 R HN 0.236 nan 8.270 nan 0.000 0.440 70 A N 0.373 123.223 122.820 0.050 0.000 1.933 70 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 70 A C 1.852 179.465 177.584 0.049 0.000 1.175 70 A CA 1.149 53.211 52.037 0.041 0.000 0.628 70 A CB -0.643 18.382 19.000 0.041 0.000 0.814 70 A HN 0.459 nan 8.150 nan 0.000 0.444 71 Y N 0.113 120.357 120.300 -0.093 0.000 2.616 71 Y HA 0.232 4.782 4.550 -0.000 0.000 0.296 71 Y C 1.588 177.387 175.900 -0.170 0.000 1.154 71 Y CA 0.706 58.707 58.100 -0.166 0.000 1.325 71 Y CB -0.224 38.067 38.460 -0.281 0.000 1.007 71 Y HN 0.498 nan 8.280 nan 0.000 0.542 72 G N -0.831 107.908 108.800 -0.101 0.000 2.176 72 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 72 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 72 G C -0.122 174.910 174.900 0.219 0.000 0.986 72 G CA 0.178 45.260 45.100 -0.030 0.000 0.643 72 G HN 0.451 nan 8.290 nan 0.000 0.522 73 H N -0.646 118.450 119.070 0.044 0.000 2.559 73 H HA 0.678 5.234 4.556 -0.000 0.000 0.343 73 H C 1.192 176.548 175.328 0.047 0.000 1.209 73 H CA -0.066 56.019 56.048 0.061 0.000 1.287 73 H CB 0.554 30.395 29.762 0.131 0.000 1.650 73 H HN 0.294 nan 8.280 nan 0.000 0.567 74 Q N -0.471 119.423 119.800 0.156 0.000 2.487 74 Q HA -0.201 4.139 4.340 -0.000 0.000 0.279 74 Q C -0.463 175.574 176.000 0.061 0.000 1.228 74 Q CA 0.810 56.665 55.803 0.087 0.000 0.873 74 Q CB -0.802 27.990 28.738 0.090 0.000 1.260 74 Q HN 0.510 nan 8.270 nan 0.000 0.471 75 K N -0.692 119.739 120.400 0.052 0.000 3.165 75 K HA 0.258 4.578 4.320 -0.000 0.000 0.206 75 K C 0.281 176.893 176.600 0.019 0.000 1.123 75 K CA 0.230 56.538 56.287 0.035 0.000 0.978 75 K CB 0.986 33.509 32.500 0.038 0.000 0.749 75 K HN 0.259 nan 8.250 nan 0.000 0.454 76 G N -0.262 108.545 108.800 0.012 0.000 2.580 76 G HA2 0.342 4.302 3.960 -0.000 0.000 0.278 76 G HA3 0.342 4.302 3.960 -0.000 0.000 0.278 76 G C 1.067 175.969 174.900 0.003 0.000 1.212 76 G CA -0.079 45.022 45.100 0.002 0.000 0.939 76 G HN 0.181 nan 8.290 nan 0.000 0.513 77 A N -0.274 122.546 122.820 -0.000 0.000 1.958 77 A HA -0.029 4.291 4.320 -0.000 0.000 0.221 77 A C 2.501 180.086 177.584 0.002 0.000 1.178 77 A CA 2.442 54.480 52.037 0.001 0.000 0.642 77 A CB -0.948 18.051 19.000 -0.001 0.000 0.816 77 A HN 1.170 nan 8.150 nan 0.000 0.453 78 G N -1.841 106.960 108.800 0.001 0.000 2.598 78 G HA2 0.079 4.039 3.960 -0.000 0.000 0.215 78 G HA3 0.079 4.039 3.960 -0.000 0.000 0.215 78 G C 1.341 176.244 174.900 0.005 0.000 1.131 78 G CA 1.096 46.197 45.100 0.002 0.000 0.785 78 G HN 0.496 nan 8.290 nan 0.000 0.539 79 S N -0.584 115.120 115.700 0.007 0.000 2.539 79 S HA 0.237 4.707 4.470 -0.000 0.000 0.221 79 S C 0.910 175.517 174.600 0.011 0.000 0.987 79 S CA -0.505 57.701 58.200 0.011 0.000 0.929 79 S CB 0.512 63.722 63.200 0.016 0.000 0.832 79 S HN 0.312 nan 8.310 nan 0.000 0.492 80 R N 1.128 121.633 120.500 0.009 0.000 2.308 80 R HA 0.376 4.716 4.340 -0.000 0.000 0.305 80 R C 0.558 176.862 176.300 0.007 0.000 1.053 80 R CA -0.176 55.928 56.100 0.008 0.000 0.957 80 R CB 0.714 31.019 30.300 0.007 0.000 1.022 80 R HN -0.103 nan 8.270 nan 0.000 0.461 81 K N 0.913 121.317 120.400 0.007 0.000 2.424 81 K HA 0.194 4.514 4.320 -0.000 0.000 0.198 81 K C 0.570 177.173 176.600 0.005 0.000 1.190 81 K CA 0.376 56.666 56.287 0.006 0.000 0.935 81 K CB 0.803 33.307 32.500 0.006 0.000 1.087 81 K HN 0.695 nan 8.250 nan 0.000 0.524 82 G N 0.683 109.486 108.800 0.006 0.000 2.504 82 G HA2 0.284 4.244 3.960 -0.000 0.000 0.288 82 G HA3 0.284 4.244 3.960 -0.000 0.000 0.288 82 G C -0.682 174.221 174.900 0.005 0.000 1.182 82 G CA -0.377 44.726 45.100 0.005 0.000 0.894 82 G HN 0.052 nan 8.290 nan 0.000 0.521 83 K N -0.155 120.247 120.400 0.004 0.000 2.188 83 K HA 0.405 4.725 4.320 -0.000 0.000 0.246 83 K C 1.561 178.163 176.600 0.004 0.000 1.026 83 K CA 0.684 56.973 56.287 0.003 0.000 0.871 83 K CB 0.429 32.930 32.500 0.002 0.000 1.042 83 K HN 0.392 nan 8.250 nan 0.000 0.509 84 A N 1.193 124.015 122.820 0.003 0.000 1.828 84 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 84 A C 2.054 179.643 177.584 0.007 0.000 1.203 84 A CA 2.061 54.101 52.037 0.005 0.000 0.614 84 A CB -1.676 17.326 19.000 0.004 0.000 0.844 84 A HN 0.842 nan 8.150 nan 0.000 0.445 85 G N -1.056 107.748 108.800 0.006 0.000 2.527 85 G HA2 0.067 4.027 3.960 -0.000 0.000 0.219 85 G HA3 0.067 4.027 3.960 -0.000 0.000 0.219 85 G C 1.405 176.310 174.900 0.009 0.000 1.117 85 G CA 1.413 46.518 45.100 0.008 0.000 0.759 85 G HN 0.827 nan 8.290 nan 0.000 0.556 86 A N 0.675 123.500 122.820 0.007 0.000 1.903 86 A HA 0.173 4.493 4.320 -0.000 0.000 0.213 86 A C 2.407 179.997 177.584 0.010 0.000 1.185 86 A CA 1.075 53.117 52.037 0.008 0.000 0.628 86 A CB -0.217 18.786 19.000 0.006 0.000 0.830 86 A HN 0.318 nan 8.150 nan 0.000 0.446 87 R N -1.108 119.398 120.500 0.010 0.000 2.115 87 R HA -0.007 4.333 4.340 -0.000 0.000 0.230 87 R C 0.812 177.120 176.300 0.013 0.000 1.111 87 R CA 1.261 57.368 56.100 0.011 0.000 0.976 87 R CB 0.049 30.355 30.300 0.010 0.000 0.870 87 R HN 0.612 nan 8.270 nan 0.000 0.445 88 Q N 0.877 120.686 119.800 0.015 0.000 2.374 88 Q HA 0.085 4.425 4.340 -0.000 0.000 0.250 88 Q C -1.501 174.512 176.000 0.023 0.000 0.918 88 Q CA -0.486 55.329 55.803 0.019 0.000 0.778 88 Q CB 1.088 29.838 28.738 0.020 0.000 1.328 88 Q HN 0.008 nan 8.270 nan 0.000 0.445 89 N N 2.112 120.827 118.700 0.025 0.000 2.414 89 N HA -0.085 4.655 4.740 -0.000 0.000 0.268 89 N C 0.926 176.462 175.510 0.043 0.000 1.286 89 N CA 1.127 54.195 53.050 0.030 0.000 0.896 89 N CB 1.236 39.742 38.487 0.030 0.000 1.093 89 N HN 0.805 nan 8.380 nan 0.000 0.480 90 S N 4.791 120.515 115.700 0.040 0.000 2.354 90 S HA -0.195 4.275 4.470 -0.000 0.000 0.219 90 S C 1.752 176.412 174.600 0.100 0.000 1.035 90 S CA 1.139 59.373 58.200 0.057 0.000 1.037 90 S CB -0.365 62.851 63.200 0.027 0.000 0.956 90 S HN 0.713 nan 8.310 nan 0.000 0.428 91 K N 1.058 121.506 120.400 0.080 0.000 2.059 91 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 91 K C 2.373 179.090 176.600 0.195 0.000 1.050 91 K CA 2.080 58.445 56.287 0.131 0.000 0.927 91 K CB -0.491 32.054 32.500 0.075 0.000 0.714 91 K HN 0.667 nan 8.250 nan 0.000 0.447 92 E N 0.341 120.610 120.200 0.115 0.000 2.070 92 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 92 E C 1.752 178.403 176.600 0.084 0.000 1.004 92 E CA 1.995 58.447 56.400 0.086 0.000 0.805 92 E CB -0.129 29.604 29.700 0.054 0.000 0.744 92 E HN 0.341 nan 8.360 nan 0.000 0.451 93 D N -0.219 120.238 120.400 0.094 0.000 2.097 93 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 93 D C 1.631 177.992 176.300 0.103 0.000 0.989 93 D CA 1.447 55.495 54.000 0.081 0.000 0.827 93 D CB -0.362 40.488 40.800 0.083 0.000 0.966 93 D HN 0.432 nan 8.370 nan 0.000 0.456 94 W N 1.669 122.964 121.300 -0.009 0.000 2.350 94 W HA -0.147 4.513 4.660 -0.000 0.000 0.289 94 W C 1.408 177.920 176.519 -0.012 0.000 1.215 94 W CA 1.186 58.523 57.345 -0.013 0.000 1.236 94 W CB -0.207 29.241 29.460 -0.020 0.000 1.130 94 W HN 0.113 nan 8.180 nan 0.000 0.541 95 E N 0.379 120.523 120.200 -0.092 0.000 2.028 95 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 95 E C 2.404 178.865 176.600 -0.231 0.000 0.988 95 E CA 1.639 57.911 56.400 -0.214 0.000 0.799 95 E CB -0.658 29.040 29.700 -0.003 0.000 0.755 95 E HN 0.060 nan 8.360 nan 0.000 0.447 96 S N 0.534 116.164 115.700 -0.116 0.000 2.369 96 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 96 S C 1.935 176.447 174.600 -0.147 0.000 1.043 96 S CA 1.534 59.677 58.200 -0.095 0.000 1.074 96 S CB -0.065 63.109 63.200 -0.043 0.000 0.962 96 S HN 0.139 nan 8.310 nan 0.000 0.433 97 R N 0.264 120.657 120.500 -0.178 0.000 2.109 97 R HA -0.012 4.328 4.340 -0.000 0.000 0.227 97 R C 2.292 178.403 176.300 -0.314 0.000 1.132 97 R CA 1.660 57.641 56.100 -0.198 0.000 0.907 97 R CB -0.769 29.443 30.300 -0.147 0.000 0.825 97 R HN 0.359 nan 8.270 nan 0.000 0.432 98 I N 1.578 121.777 120.570 -0.618 0.000 2.479 98 I HA -0.310 3.860 4.170 -0.000 0.000 0.258 98 I C 1.964 177.849 176.117 -0.386 0.000 1.165 98 I CA 1.585 62.471 61.300 -0.692 0.000 1.422 98 I CB -0.436 36.726 38.000 -1.397 0.000 1.087 98 I HN 0.237 nan 8.210 nan 0.000 0.441 99 R N -0.178 120.144 120.500 -0.298 0.000 2.075 99 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 99 R C 2.323 178.567 176.300 -0.093 0.000 1.114 99 R CA 1.246 57.253 56.100 -0.155 0.000 0.972 99 R CB -0.294 29.935 30.300 -0.120 0.000 0.869 99 R HN 0.359 nan 8.270 nan 0.000 0.437 100 A N 1.139 123.899 122.820 -0.099 0.000 1.902 100 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 100 A C 2.006 179.561 177.584 -0.049 0.000 1.181 100 A CA 1.240 53.242 52.037 -0.059 0.000 0.623 100 A CB -0.378 18.588 19.000 -0.057 0.000 0.818 100 A HN 0.319 nan 8.150 nan 0.000 0.443 101 Q N -0.814 118.941 119.800 -0.076 0.000 2.124 101 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 101 Q C 2.297 178.287 176.000 -0.015 0.000 0.977 101 Q CA 1.505 57.272 55.803 -0.059 0.000 0.850 101 Q CB -0.146 28.548 28.738 -0.072 0.000 0.901 101 Q HN 0.626 nan 8.270 nan 0.000 0.429 102 R N -0.468 120.029 120.500 -0.006 0.000 2.119 102 R HA -0.017 4.323 4.340 -0.000 0.000 0.222 102 R C 2.236 178.620 176.300 0.139 0.000 1.088 102 R CA 1.318 57.489 56.100 0.118 0.000 0.984 102 R CB -0.028 30.354 30.300 0.137 0.000 0.884 102 R HN 0.168 nan 8.270 nan 0.000 0.447 103 T N 1.054 115.645 114.554 0.062 0.000 2.737 103 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 103 T C 1.659 176.391 174.700 0.053 0.000 1.038 103 T CA 1.375 63.506 62.100 0.052 0.000 1.144 103 T CB -0.054 68.824 68.868 0.016 0.000 0.866 103 T HN 0.077 nan 8.240 nan 0.000 0.434 104 K N 1.413 121.834 120.400 0.035 0.000 1.991 104 K HA 0.039 4.359 4.320 -0.000 0.000 0.212 104 K C 2.112 178.751 176.600 0.065 0.000 1.049 104 K CA 1.356 57.659 56.287 0.026 0.000 0.932 104 K CB -0.871 31.626 32.500 -0.005 0.000 0.717 104 K HN 0.253 nan 8.250 nan 0.000 0.441 105 L N 0.275 121.563 121.223 0.108 0.000 2.081 105 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 105 L C 2.794 179.855 176.870 0.318 0.000 1.080 105 L CA 1.644 56.617 54.840 0.223 0.000 0.754 105 L CB -0.385 41.821 42.059 0.244 0.000 0.893 105 L HN 0.280 nan 8.230 nan 0.000 0.433 106 R N -0.030 120.629 120.500 0.264 0.000 2.092 106 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 106 R C 2.157 178.448 176.300 -0.015 0.000 1.119 106 R CA 1.308 57.466 56.100 0.097 0.000 0.970 106 R CB 0.032 30.386 30.300 0.089 0.000 0.864 106 R HN 0.474 nan 8.270 nan 0.000 0.440 107 E N 0.475 120.686 120.200 0.019 0.000 2.015 107 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 107 E C 2.025 178.616 176.600 -0.016 0.000 0.991 107 E CA 1.217 57.613 56.400 -0.007 0.000 0.802 107 E CB -0.217 29.485 29.700 0.003 0.000 0.759 107 E HN 0.296 nan 8.360 nan 0.000 0.447 108 L N 0.861 122.089 121.223 0.009 0.000 2.270 108 L HA -0.230 4.110 4.340 -0.000 0.000 0.217 108 L C 2.707 179.568 176.870 -0.015 0.000 1.107 108 L CA 1.077 55.921 54.840 0.007 0.000 0.772 108 L CB -0.508 41.571 42.059 0.033 0.000 0.902 108 L HN 0.140 nan 8.230 nan 0.000 0.439 109 R N 0.200 120.665 120.500 -0.059 0.000 2.055 109 R HA -0.114 4.226 4.340 -0.000 0.000 0.226 109 R C 1.928 178.154 176.300 -0.122 0.000 1.135 109 R CA 1.422 57.438 56.100 -0.139 0.000 0.959 109 R CB -0.013 30.054 30.300 -0.389 0.000 0.854 109 R HN 0.317 nan 8.270 nan 0.000 0.431 110 D N 0.672 121.000 120.400 -0.120 0.000 2.104 110 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 110 D C 1.538 177.803 176.300 -0.059 0.000 0.994 110 D CA 1.293 55.240 54.000 -0.089 0.000 0.830 110 D CB -0.335 40.420 40.800 -0.074 0.000 0.959 110 D HN 0.461 nan 8.370 nan 0.000 0.452 111 E N 0.408 120.580 120.200 -0.046 0.000 2.396 111 E HA -0.156 4.194 4.350 -0.000 0.000 0.200 111 E C 1.290 177.873 176.600 -0.028 0.000 1.023 111 E CA 0.987 57.369 56.400 -0.031 0.000 0.857 111 E CB -0.147 29.539 29.700 -0.023 0.000 0.775 111 E HN 0.357 nan 8.360 nan 0.000 0.525 112 G N -0.612 108.168 108.800 -0.035 0.000 2.284 112 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.247 112 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.247 112 G C 1.119 176.009 174.900 -0.017 0.000 1.012 112 G CA 0.702 45.786 45.100 -0.028 0.000 0.618 112 G HN 0.377 nan 8.290 nan 0.000 0.521 113 T N 0.599 115.146 114.554 -0.012 0.000 2.778 113 T HA 0.056 4.406 4.350 -0.000 0.000 0.269 113 T C 1.103 175.808 174.700 0.008 0.000 1.050 113 T CA 1.387 63.485 62.100 -0.003 0.000 1.137 113 T CB 0.002 68.870 68.868 -0.000 0.000 0.860 113 T HN 0.418 nan 8.240 nan 0.000 0.468 114 L N 1.598 122.828 121.223 0.013 0.000 2.341 114 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 114 L C 0.218 177.104 176.870 0.027 0.000 1.005 114 L CA -0.926 53.938 54.840 0.039 0.000 0.818 114 L CB 1.913 44.026 42.059 0.090 0.000 1.259 114 L HN 0.106 nan 8.230 nan 0.000 0.418 115 S N 0.789 116.514 115.700 0.042 0.000 2.580 115 S HA 0.178 4.648 4.470 -0.000 0.000 0.274 115 S C 1.126 175.764 174.600 0.063 0.000 1.329 115 S CA -0.606 57.613 58.200 0.032 0.000 1.036 115 S CB 1.592 64.812 63.200 0.033 0.000 0.919 115 S HN 0.642 nan 8.310 nan 0.000 0.515 116 S N 2.683 118.401 115.700 0.030 0.000 2.406 116 S HA -0.267 4.203 4.470 -0.000 0.000 0.242 116 S C 2.364 177.058 174.600 0.156 0.000 1.079 116 S CA 2.174 60.408 58.200 0.058 0.000 1.133 116 S CB -1.209 62.003 63.200 0.021 0.000 1.005 116 S HN 1.063 nan 8.310 nan 0.000 0.443 117 S N 1.701 117.465 115.700 0.105 0.000 2.359 117 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 117 S C 1.865 176.539 174.600 0.124 0.000 1.035 117 S CA 1.445 59.708 58.200 0.104 0.000 1.018 117 S CB -0.732 62.511 63.200 0.070 0.000 0.876 117 S HN 0.595 nan 8.310 nan 0.000 0.448 118 Q N -0.060 119.814 119.800 0.122 0.000 2.061 118 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 118 Q C 2.053 178.154 176.000 0.168 0.000 0.984 118 Q CA 1.954 57.834 55.803 0.128 0.000 0.846 118 Q CB -0.519 28.282 28.738 0.106 0.000 0.902 118 Q HN 0.799 nan 8.270 nan 0.000 0.421 119 Y N 1.340 121.671 120.300 0.052 0.000 2.097 119 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 119 Y C 2.443 178.400 175.900 0.095 0.000 1.152 119 Y CA 1.951 60.086 58.100 0.057 0.000 1.136 119 Y CB -0.136 38.330 38.460 0.010 0.000 0.975 119 Y HN -0.089 nan 8.280 nan 0.000 0.498 120 R N 1.229 121.796 120.500 0.112 0.000 2.122 120 R HA -0.236 4.104 4.340 -0.000 0.000 0.236 120 R C 2.271 178.592 176.300 0.035 0.000 1.129 120 R CA 2.307 58.420 56.100 0.021 0.000 0.925 120 R CB -1.372 28.985 30.300 0.095 0.000 0.850 120 R HN 0.617 nan 8.270 nan 0.000 0.431 121 D N -0.363 120.085 120.400 0.079 0.000 2.133 121 D HA -0.203 4.437 4.640 -0.000 0.000 0.192 121 D C 1.926 178.296 176.300 0.117 0.000 1.001 121 D CA 1.873 55.932 54.000 0.098 0.000 0.844 121 D CB 0.012 40.883 40.800 0.118 0.000 0.944 121 D HN 0.300 nan 8.370 nan 0.000 0.447 122 L N -0.396 120.900 121.223 0.123 0.000 2.027 122 L HA -0.194 4.146 4.340 -0.000 0.000 0.206 122 L C 2.677 179.632 176.870 0.142 0.000 1.074 122 L CA 1.074 56.014 54.840 0.168 0.000 0.745 122 L CB -0.778 41.339 42.059 0.098 0.000 0.898 122 L HN 0.139 nan 8.230 nan 0.000 0.433 123 Y N 1.494 121.676 120.300 -0.195 0.000 2.102 123 Y HA -0.368 4.182 4.550 -0.000 0.000 0.280 123 Y C 2.225 178.077 175.900 -0.079 0.000 1.178 123 Y CA 2.115 60.067 58.100 -0.248 0.000 1.146 123 Y CB -0.264 37.867 38.460 -0.549 0.000 0.968 123 Y HN 0.272 nan 8.280 nan 0.000 0.504 124 D N -0.239 120.203 120.400 0.071 0.000 2.117 124 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 124 D C 2.034 178.308 176.300 -0.043 0.000 0.987 124 D CA 1.610 55.616 54.000 0.009 0.000 0.829 124 D CB -0.250 40.584 40.800 0.058 0.000 0.961 124 D HN 0.383 nan 8.370 nan 0.000 0.460 125 K N 0.451 120.844 120.400 -0.013 0.000 2.148 125 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 125 K C 2.050 178.531 176.600 -0.199 0.000 1.050 125 K CA 0.950 57.154 56.287 -0.140 0.000 0.942 125 K CB -0.003 32.387 32.500 -0.184 0.000 0.724 125 K HN 0.046 nan 8.250 nan 0.000 0.446 126 A N 1.215 124.060 122.820 0.042 0.000 1.855 126 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 126 A C 2.408 179.977 177.584 -0.024 0.000 1.191 126 A CA 1.763 53.855 52.037 0.091 0.000 0.613 126 A CB -1.169 17.890 19.000 0.098 0.000 0.829 126 A HN 0.396 nan 8.150 nan 0.000 0.442 127 G N -1.024 107.698 108.800 -0.129 0.000 2.535 127 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 1.122 176.064 174.900 0.070 0.000 1.122 127 G CA 1.057 46.142 45.100 -0.025 0.000 0.769 127 G HN 0.773 nan 8.290 nan 0.000 0.549 128 G N -0.653 108.136 108.800 -0.019 0.000 3.088 128 G HA2 0.396 4.356 3.960 -0.000 0.000 0.217 128 G HA3 0.396 4.356 3.960 -0.000 0.000 0.217 128 G C 1.042 175.899 174.900 -0.072 0.000 1.159 128 G CA 0.401 45.464 45.100 -0.060 0.000 0.760 128 G HN 1.211 nan 8.290 nan 0.000 0.550 129 G N 0.519 109.329 108.800 0.016 0.000 2.324 129 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.292 129 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.292 129 G C 0.704 175.505 174.900 -0.165 0.000 1.079 129 G CA 0.382 45.505 45.100 0.039 0.000 1.026 129 G HN 0.359 nan 8.290 nan 0.000 0.506 130 E N -1.102 118.843 120.200 -0.425 0.000 2.307 130 E HA 0.161 4.511 4.350 -0.000 0.000 0.195 130 E C 0.632 176.749 176.600 -0.804 0.000 0.975 130 E CA 0.587 56.539 56.400 -0.747 0.000 0.878 130 E CB 0.218 29.194 29.700 -1.207 0.000 0.845 130 E HN 0.623 nan 8.360 nan 0.000 0.488 131 F N 1.408 121.311 119.950 -0.077 0.000 2.426 131 F HA 0.265 4.792 4.527 -0.000 0.000 0.348 131 F C 1.277 177.066 175.800 -0.019 0.000 1.124 131 F CA -1.010 56.955 58.000 -0.060 0.000 1.008 131 F CB 1.318 40.275 39.000 -0.073 0.000 1.139 131 F HN -0.293 nan 8.300 nan 0.000 0.452 132 D N 1.211 121.694 120.400 0.139 0.000 2.106 132 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 132 D C 1.155 177.507 176.300 0.087 0.000 0.988 132 D CA 1.738 55.794 54.000 0.093 0.000 0.845 132 D CB -0.143 40.699 40.800 0.070 0.000 0.990 132 D HN 0.532 nan 8.370 nan 0.000 0.448 133 S N -1.007 114.741 115.700 0.079 0.000 2.801 133 S HA 0.381 4.851 4.470 -0.000 0.000 0.312 133 S C 1.311 175.933 174.600 0.037 0.000 1.112 133 S CA -0.774 57.452 58.200 0.043 0.000 0.943 133 S CB 1.473 64.691 63.200 0.029 0.000 1.269 133 S HN -0.068 nan 8.310 nan 0.000 0.558 134 V N 1.302 121.218 119.914 0.002 0.000 2.307 134 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 134 V C 3.035 179.117 176.094 -0.020 0.000 1.045 134 V CA 2.237 64.523 62.300 -0.024 0.000 1.024 134 V CB -1.832 29.975 31.823 -0.027 0.000 0.651 134 V HN 0.971 nan 8.190 nan 0.000 0.449 135 A N 0.385 123.205 122.820 0.001 0.000 1.869 135 A HA -0.398 3.922 4.320 -0.000 0.000 0.218 135 A C 2.049 179.648 177.584 0.026 0.000 1.203 135 A CA 2.678 54.720 52.037 0.009 0.000 0.638 135 A CB -1.078 17.933 19.000 0.017 0.000 0.831 135 A HN 0.567 nan 8.150 nan 0.000 0.450 136 D N -1.073 119.360 120.400 0.056 0.000 2.190 136 D HA -0.148 4.492 4.640 -0.000 0.000 0.200 136 D C 1.714 178.086 176.300 0.119 0.000 0.992 136 D CA 1.304 55.369 54.000 0.109 0.000 0.854 136 D CB -0.169 40.716 40.800 0.141 0.000 0.936 136 D HN 0.337 nan 8.370 nan 0.000 0.462 137 L N 0.924 122.142 121.223 -0.007 0.000 1.948 137 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 137 L C 1.923 178.686 176.870 -0.179 0.000 1.074 137 L CA 1.839 56.477 54.840 -0.336 0.000 0.753 137 L CB -0.925 40.883 42.059 -0.418 0.000 0.888 137 L HN 0.049 nan 8.230 nan 0.000 0.432 138 E N -0.283 119.857 120.200 -0.099 0.000 2.035 138 E HA -0.326 4.024 4.350 -0.000 0.000 0.204 138 E C 2.223 178.822 176.600 -0.002 0.000 1.025 138 E CA 1.881 58.252 56.400 -0.048 0.000 0.835 138 E CB -0.427 29.255 29.700 -0.030 0.000 0.764 138 E HN 0.453 nan 8.360 nan 0.000 0.457 139 R N -0.114 120.403 120.500 0.028 0.000 2.159 139 R HA -0.268 4.072 4.340 -0.000 0.000 0.249 139 R C 2.447 178.795 176.300 0.080 0.000 1.136 139 R CA 2.194 58.325 56.100 0.053 0.000 0.951 139 R CB -0.731 29.614 30.300 0.076 0.000 0.876 139 R HN 0.361 nan 8.270 nan 0.000 0.440 140 Y N 1.341 121.651 120.300 0.017 0.000 2.181 140 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 140 Y C 2.063 177.974 175.900 0.018 0.000 1.146 140 Y CA 1.513 59.650 58.100 0.061 0.000 1.164 140 Y CB -0.218 38.357 38.460 0.192 0.000 0.982 140 Y HN -0.027 nan 8.280 nan 0.000 0.515 141 I N 0.365 120.934 120.570 -0.002 0.000 2.208 141 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 141 I C 0.514 176.543 176.117 -0.146 0.000 1.097 141 I CA 1.499 62.744 61.300 -0.092 0.000 1.363 141 I CB -0.616 37.367 38.000 -0.027 0.000 1.051 141 I HN 0.167 nan 8.210 nan 0.000 0.413 142 D N 2.865 123.207 120.400 -0.096 0.000 2.826 142 D HA 0.337 4.977 4.640 -0.000 0.000 0.229 142 D C 0.745 176.980 176.300 -0.110 0.000 1.091 142 D CA 0.707 54.660 54.000 -0.079 0.000 1.061 142 D CB -0.590 40.184 40.800 -0.042 0.000 1.155 142 D HN 0.375 nan 8.370 nan 0.000 0.450 143 A N 0.000 122.718 122.820 -0.171 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.929 52.037 -0.180 0.000 0.836 143 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486