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 1m1k_1_Q DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA KGHQKGAGSR 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 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 2 D N 1.979 122.383 120.400 0.007 0.000 2.473 2 D HA 0.403 5.043 4.640 -0.000 0.000 0.253 2 D C 0.317 176.637 176.300 0.033 0.000 1.233 2 D CA -0.791 53.219 54.000 0.017 0.000 0.908 2 D CB 1.029 41.836 40.800 0.011 0.000 1.170 2 D HN 0.618 nan 8.370 nan 0.000 0.558 3 L N 2.624 123.885 121.223 0.063 0.000 2.741 3 L HA 0.108 4.448 4.340 -0.000 0.000 0.237 3 L C 2.016 178.975 176.870 0.148 0.000 1.178 3 L CA -0.150 54.764 54.840 0.124 0.000 0.973 3 L CB -0.009 42.180 42.059 0.218 0.000 1.255 3 L HN 0.259 nan 8.230 nan 0.000 0.498 4 S N 0.561 116.304 115.700 0.071 0.000 2.383 4 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 4 S C 2.192 176.824 174.600 0.053 0.000 1.030 4 S CA 1.019 59.245 58.200 0.043 0.000 1.002 4 S CB -0.202 63.008 63.200 0.017 0.000 0.829 4 S HN 0.429 nan 8.310 nan 0.000 0.467 5 A N 1.742 124.597 122.820 0.058 0.000 1.873 5 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 5 A C 2.322 179.955 177.584 0.082 0.000 1.186 5 A CA 1.612 53.680 52.037 0.052 0.000 0.616 5 A CB -0.904 18.119 19.000 0.037 0.000 0.823 5 A HN 0.492 nan 8.150 nan 0.000 0.442 6 Q N 0.128 120.002 119.800 0.123 0.000 2.096 6 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 6 Q C 2.099 178.281 176.000 0.303 0.000 0.982 6 Q CA 1.720 57.632 55.803 0.181 0.000 0.850 6 Q CB -0.191 28.641 28.738 0.157 0.000 0.901 6 Q HN 0.437 nan 8.270 nan 0.000 0.422 7 K N 0.358 120.925 120.400 0.279 0.000 2.044 7 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 7 K C 2.052 178.678 176.600 0.042 0.000 1.049 7 K CA 1.523 57.836 56.287 0.043 0.000 0.927 7 K CB -0.348 32.080 32.500 -0.120 0.000 0.713 7 K HN 0.217 nan 8.250 nan 0.000 0.443 8 R N 0.939 121.466 120.500 0.046 0.000 2.083 8 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 8 R C 2.468 178.799 176.300 0.051 0.000 1.137 8 R CA 1.190 57.310 56.100 0.033 0.000 0.951 8 R CB -0.252 30.064 30.300 0.028 0.000 0.851 8 R HN 0.102 nan 8.270 nan 0.000 0.434 9 L N 0.233 121.501 121.223 0.075 0.000 2.027 9 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 9 L C 2.797 179.722 176.870 0.091 0.000 1.074 9 L CA 1.266 56.149 54.840 0.072 0.000 0.745 9 L CB -0.674 41.426 42.059 0.069 0.000 0.898 9 L HN 0.346 nan 8.230 nan 0.000 0.433 10 A N 0.283 123.193 122.820 0.151 0.000 1.892 10 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 10 A C 2.535 180.186 177.584 0.112 0.000 1.188 10 A CA 2.058 54.205 52.037 0.184 0.000 0.631 10 A CB -0.816 18.411 19.000 0.379 0.000 0.822 10 A HN 0.428 nan 8.150 nan 0.000 0.447 11 A N -0.389 122.473 122.820 0.071 0.000 1.940 11 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 11 A C 1.844 179.450 177.584 0.037 0.000 1.176 11 A CA 2.257 54.316 52.037 0.037 0.000 0.631 11 A CB -0.694 18.312 19.000 0.010 0.000 0.814 11 A HN 0.636 nan 8.150 nan 0.000 0.446 12 D N -1.323 119.100 120.400 0.039 0.000 2.162 12 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 12 D C 1.772 178.092 176.300 0.034 0.000 0.967 12 D CA 1.151 55.169 54.000 0.031 0.000 0.840 12 D CB -0.008 40.809 40.800 0.028 0.000 0.972 12 D HN 0.109 nan 8.370 nan 0.000 0.482 13 V N 0.170 120.110 119.914 0.044 0.000 2.307 13 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 13 V C 2.130 178.250 176.094 0.044 0.000 1.045 13 V CA 1.429 63.755 62.300 0.043 0.000 1.024 13 V CB -0.337 31.517 31.823 0.050 0.000 0.651 13 V HN 0.314 nan 8.190 nan 0.000 0.449 14 L N -0.104 121.152 121.223 0.054 0.000 2.465 14 L HA 0.055 4.395 4.340 -0.000 0.000 0.224 14 L C 1.017 177.910 176.870 0.038 0.000 1.145 14 L CA 1.130 56.001 54.840 0.052 0.000 0.834 14 L CB -0.387 41.713 42.059 0.069 0.000 0.944 14 L HN 0.462 nan 8.230 nan 0.000 0.451 15 D N 0.887 121.306 120.400 0.033 0.000 2.956 15 D HA -0.155 4.485 4.640 -0.000 0.000 0.240 15 D C -1.002 175.311 176.300 0.021 0.000 1.141 15 D CA 0.279 54.294 54.000 0.024 0.000 0.820 15 D CB -0.574 40.237 40.800 0.020 0.000 0.988 15 D HN -0.005 nan 8.370 nan 0.000 0.417 16 V N -0.302 119.625 119.914 0.021 0.000 3.216 16 V HA 0.681 4.801 4.120 -0.000 0.000 0.302 16 V C 1.072 177.171 176.094 0.010 0.000 1.286 16 V CA -0.631 61.679 62.300 0.017 0.000 1.048 16 V CB 2.040 33.877 31.823 0.023 0.000 1.081 16 V HN 0.347 nan 8.190 nan 0.000 0.442 17 G N 0.660 109.463 108.800 0.004 0.000 2.340 17 G HA2 0.223 4.183 3.960 -0.000 0.000 0.245 17 G HA3 0.223 4.183 3.960 -0.000 0.000 0.245 17 G C 0.647 175.539 174.900 -0.013 0.000 1.294 17 G CA -0.128 44.970 45.100 -0.003 0.000 0.896 17 G HN 0.871 nan 8.290 nan 0.000 0.522 18 K N 1.945 122.332 120.400 -0.021 0.000 2.189 18 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 18 K C 1.817 178.378 176.600 -0.065 0.000 1.046 18 K CA 1.508 57.767 56.287 -0.047 0.000 0.928 18 K CB 0.022 32.494 32.500 -0.045 0.000 0.720 18 K HN 0.477 nan 8.250 nan 0.000 0.458 19 N N 0.685 119.361 118.700 -0.041 0.000 2.512 19 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 19 N C 1.225 176.721 175.510 -0.023 0.000 1.073 19 N CA 0.696 53.724 53.050 -0.037 0.000 0.911 19 N CB 0.152 38.626 38.487 -0.022 0.000 0.964 19 N HN 0.270 nan 8.380 nan 0.000 0.447 20 R N 0.596 121.087 120.500 -0.014 0.000 2.312 20 R HA 0.092 4.432 4.340 -0.000 0.000 0.205 20 R C 0.529 176.846 176.300 0.028 0.000 0.904 20 R CA -0.085 56.021 56.100 0.010 0.000 1.052 20 R CB 0.494 30.801 30.300 0.012 0.000 1.014 20 R HN 0.007 nan 8.270 nan 0.000 0.503 21 V N -1.285 118.617 119.914 -0.019 0.000 2.614 21 V HA 0.226 4.346 4.120 -0.000 0.000 0.291 21 V C -0.652 175.435 176.094 -0.012 0.000 1.049 21 V CA -0.888 61.403 62.300 -0.015 0.000 1.038 21 V CB 0.803 32.548 31.823 -0.131 0.000 0.980 21 V HN 0.224 nan 8.190 nan 0.000 0.481 22 W N 5.894 127.157 121.300 -0.063 0.000 2.587 22 W HA 0.753 5.413 4.660 0.000 0.000 0.324 22 W C -1.594 175.092 176.519 0.278 0.000 1.040 22 W CA -1.203 56.148 57.345 0.010 0.000 1.222 22 W CB 1.808 31.295 29.460 0.045 0.000 1.381 22 W HN 0.521 nan 8.180 nan 0.000 0.483 23 F N 5.840 125.405 119.950 -0.642 0.000 2.449 23 F HA 0.196 4.723 4.527 -0.000 0.000 0.342 23 F C 0.556 175.583 175.800 -1.288 0.000 1.127 23 F CA -1.883 55.708 58.000 -0.681 0.000 0.975 23 F CB 0.929 39.717 39.000 -0.354 0.000 1.146 23 F HN 0.329 nan 8.300 nan 0.000 0.444 24 N N 5.772 123.813 118.700 -1.099 0.000 2.417 24 N HA -0.015 4.725 4.740 -0.000 0.000 0.272 24 N C -1.786 173.468 175.510 -0.426 0.000 1.304 24 N CA -0.747 51.748 53.050 -0.924 0.000 0.906 24 N CB 1.138 39.474 38.487 -0.251 0.000 1.135 24 N HN 0.216 nan 8.380 nan 0.000 0.483 25 P HA -0.118 nan 4.420 nan 0.000 0.220 25 P C 0.119 177.367 177.300 -0.086 0.000 1.144 25 P CA 1.321 64.331 63.100 -0.151 0.000 0.800 25 P CB 0.256 31.912 31.700 -0.074 0.000 0.772 26 E N -1.100 119.061 120.200 -0.065 0.000 2.479 26 E HA 0.076 4.426 4.350 -0.000 0.000 0.193 26 E C 0.906 177.477 176.600 -0.049 0.000 1.049 26 E CA 0.139 56.519 56.400 -0.033 0.000 0.870 26 E CB 0.075 29.776 29.700 0.003 0.000 0.944 26 E HN 0.297 nan 8.360 nan 0.000 0.492 27 R N 0.471 120.919 120.500 -0.086 0.000 2.690 27 R HA 0.173 4.513 4.340 -0.000 0.000 0.419 27 R C 1.001 177.226 176.300 -0.126 0.000 1.090 27 R CA -0.051 55.992 56.100 -0.095 0.000 1.064 27 R CB 0.400 30.641 30.300 -0.099 0.000 1.391 27 R HN 0.122 nan 8.270 nan 0.000 0.586 28 Q N 0.324 120.060 119.800 -0.106 0.000 2.061 28 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 28 Q C 2.116 178.061 176.000 -0.090 0.000 0.984 28 Q CA 1.859 57.602 55.803 -0.100 0.000 0.846 28 Q CB -0.139 28.563 28.738 -0.060 0.000 0.902 28 Q HN 0.472 nan 8.270 nan 0.000 0.421 29 G N 1.304 110.063 108.800 -0.067 0.000 2.469 29 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 29 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 29 G C 1.004 175.865 174.900 -0.066 0.000 1.136 29 G CA 1.220 46.287 45.100 -0.055 0.000 0.759 29 G HN 0.268 nan 8.290 nan 0.000 0.562 30 D N 0.272 120.623 120.400 -0.081 0.000 2.183 30 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 30 D C 2.583 178.811 176.300 -0.120 0.000 0.962 30 D CA 0.321 54.270 54.000 -0.086 0.000 0.849 30 D CB 0.084 40.836 40.800 -0.081 0.000 0.978 30 D HN 0.375 nan 8.370 nan 0.000 0.488 31 I N 1.375 121.840 120.570 -0.175 0.000 2.439 31 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 31 I C 2.534 178.547 176.117 -0.173 0.000 1.139 31 I CA 0.395 61.541 61.300 -0.258 0.000 1.438 31 I CB -0.147 37.565 38.000 -0.482 0.000 1.085 31 I HN -0.123 nan 8.210 nan 0.000 0.427 32 A N 0.702 123.453 122.820 -0.116 0.000 1.940 32 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 32 A C 1.879 179.430 177.584 -0.056 0.000 1.176 32 A CA 1.910 53.907 52.037 -0.067 0.000 0.631 32 A CB -0.486 18.485 19.000 -0.047 0.000 0.814 32 A HN 0.349 nan 8.150 nan 0.000 0.446 33 D N 0.194 120.557 120.400 -0.061 0.000 2.347 33 D HA 0.146 4.786 4.640 -0.000 0.000 0.215 33 D C 0.902 177.174 176.300 -0.047 0.000 0.976 33 D CA 0.876 54.849 54.000 -0.046 0.000 0.884 33 D CB -0.303 40.471 40.800 -0.043 0.000 0.915 33 D HN 0.413 nan 8.370 nan 0.000 0.526 34 A N 1.148 123.928 122.820 -0.066 0.000 2.484 34 A HA 0.118 4.438 4.320 -0.000 0.000 0.268 34 A C 1.052 178.613 177.584 -0.037 0.000 1.114 34 A CA 0.048 52.048 52.037 -0.061 0.000 0.780 34 A CB 0.056 18.998 19.000 -0.097 0.000 1.061 34 A HN 0.025 nan 8.150 nan 0.000 0.505 35 I N 1.754 122.310 120.570 -0.024 0.000 4.244 35 I HA 0.037 4.207 4.170 -0.000 0.000 0.318 35 I C 1.412 177.526 176.117 -0.005 0.000 1.282 35 I CA 1.347 62.639 61.300 -0.012 0.000 1.276 35 I CB -0.474 37.520 38.000 -0.010 0.000 1.183 35 I HN 0.716 nan 8.210 nan 0.000 0.431 36 T N -2.154 112.396 114.554 -0.007 0.000 2.950 36 T HA 0.431 4.781 4.350 -0.000 0.000 0.288 36 T C 1.092 175.793 174.700 0.002 0.000 1.035 36 T CA -0.532 61.568 62.100 -0.001 0.000 1.028 36 T CB 2.318 71.185 68.868 -0.002 0.000 1.109 36 T HN -0.040 nan 8.240 nan 0.000 0.514 37 R N 0.101 120.606 120.500 0.008 0.000 2.105 37 R HA -0.093 4.247 4.340 -0.000 0.000 0.239 37 R C 2.296 178.602 176.300 0.010 0.000 1.135 37 R CA 1.665 57.773 56.100 0.014 0.000 0.967 37 R CB -0.349 29.960 30.300 0.016 0.000 0.861 37 R HN 0.793 nan 8.270 nan 0.000 0.442 38 E N 0.928 121.131 120.200 0.005 0.000 2.077 38 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 38 E C 1.239 177.838 176.600 -0.002 0.000 0.989 38 E CA 1.659 58.060 56.400 0.003 0.000 0.800 38 E CB -0.155 29.546 29.700 0.001 0.000 0.746 38 E HN 0.181 nan 8.360 nan 0.000 0.452 39 D N -0.583 119.812 120.400 -0.008 0.000 2.190 39 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 39 D C 1.920 178.205 176.300 -0.026 0.000 0.992 39 D CA 1.107 55.096 54.000 -0.019 0.000 0.854 39 D CB -0.154 40.631 40.800 -0.025 0.000 0.936 39 D HN 0.136 nan 8.370 nan 0.000 0.462 40 V N 0.986 120.890 119.914 -0.015 0.000 2.283 40 V HA -0.187 3.933 4.120 -0.000 0.000 0.243 40 V C 2.427 178.523 176.094 0.004 0.000 1.039 40 V CA 1.400 63.693 62.300 -0.012 0.000 1.016 40 V CB -0.333 31.500 31.823 0.017 0.000 0.650 40 V HN 0.139 nan 8.190 nan 0.000 0.449 41 R N 0.019 120.526 120.500 0.013 0.000 2.117 41 R HA -0.256 4.084 4.340 -0.000 0.000 0.243 41 R C 2.299 178.607 176.300 0.013 0.000 1.143 41 R CA 1.926 58.038 56.100 0.019 0.000 0.968 41 R CB -0.408 29.902 30.300 0.017 0.000 0.863 41 R HN 0.647 nan 8.270 nan 0.000 0.444 42 E N 1.195 121.396 120.200 0.002 0.000 2.051 42 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 42 E C 1.922 178.520 176.600 -0.004 0.000 0.991 42 E CA 0.952 57.351 56.400 -0.002 0.000 0.799 42 E CB 0.000 29.695 29.700 -0.010 0.000 0.748 42 E HN 0.285 nan 8.360 nan 0.000 0.449 43 L N 0.371 121.582 121.223 -0.019 0.000 2.362 43 L HA -0.112 4.228 4.340 -0.000 0.000 0.219 43 L C 2.244 179.118 176.870 0.007 0.000 1.134 43 L CA 0.097 54.919 54.840 -0.030 0.000 0.807 43 L CB 0.019 42.025 42.059 -0.089 0.000 0.927 43 L HN 0.116 nan 8.230 nan 0.000 0.447 44 V N -0.521 119.407 119.914 0.024 0.000 2.346 44 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 44 V C 1.903 178.027 176.094 0.051 0.000 1.037 44 V CA 1.594 63.928 62.300 0.057 0.000 1.029 44 V CB -0.287 31.572 31.823 0.059 0.000 0.663 44 V HN 0.415 nan 8.190 nan 0.000 0.454 45 D N 0.065 120.485 120.400 0.033 0.000 2.264 45 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 45 D C 1.811 178.129 176.300 0.029 0.000 0.966 45 D CA 0.906 54.922 54.000 0.027 0.000 0.864 45 D CB -0.066 40.745 40.800 0.018 0.000 0.933 45 D HN 0.549 nan 8.370 nan 0.000 0.499 46 E N -0.312 119.906 120.200 0.030 0.000 2.489 46 E HA 0.192 4.542 4.350 -0.000 0.000 0.193 46 E C 1.171 177.806 176.600 0.058 0.000 1.057 46 E CA 0.088 56.508 56.400 0.033 0.000 0.866 46 E CB 0.294 30.006 29.700 0.019 0.000 0.916 46 E HN 0.210 nan 8.360 nan 0.000 0.500 47 G N 1.180 110.025 108.800 0.075 0.000 2.180 47 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.263 47 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.263 47 G C 1.013 176.040 174.900 0.213 0.000 0.989 47 G CA 0.507 45.677 45.100 0.117 0.000 0.692 47 G HN 0.446 nan 8.290 nan 0.000 0.526 48 A N -0.950 121.965 122.820 0.158 0.000 2.016 48 A HA 0.552 4.872 4.320 -0.000 0.000 0.217 48 A C 1.131 178.830 177.584 0.192 0.000 1.162 48 A CA 1.158 53.283 52.037 0.146 0.000 0.662 48 A CB 0.160 19.161 19.000 0.000 0.000 0.812 48 A HN 0.754 nan 8.150 nan 0.000 0.450 49 I N 0.204 120.900 120.570 0.209 0.000 2.418 49 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 49 I C -0.720 175.611 176.117 0.357 0.000 1.008 49 I CA -0.330 61.160 61.300 0.317 0.000 1.104 49 I CB 1.743 39.847 38.000 0.174 0.000 1.264 49 I HN 0.338 nan 8.210 nan 0.000 0.438 50 Q N 4.155 124.240 119.800 0.475 0.000 2.605 50 Q HA 0.809 5.149 4.340 -0.000 0.000 0.296 50 Q C -1.157 174.982 176.000 0.232 0.000 1.056 50 Q CA -1.089 54.878 55.803 0.274 0.000 0.778 50 Q CB 2.657 31.485 28.738 0.151 0.000 1.497 50 Q HN 0.693 nan 8.270 nan 0.000 0.443 51 A N 1.219 124.108 122.820 0.115 0.000 2.287 51 A HA 0.536 4.856 4.320 -0.000 0.000 0.317 51 A C -0.768 176.832 177.584 0.028 0.000 1.220 51 A CA -0.504 51.580 52.037 0.078 0.000 0.835 51 A CB 0.730 19.763 19.000 0.055 0.000 1.180 51 A HN 0.539 nan 8.150 nan 0.000 0.500 52 K N 1.292 121.710 120.400 0.029 0.000 2.230 52 K HA 0.183 4.503 4.320 -0.000 0.000 0.253 52 K C -0.423 176.170 176.600 -0.012 0.000 1.008 52 K CA 0.149 56.429 56.287 -0.011 0.000 0.910 52 K CB 0.366 32.870 32.500 0.007 0.000 0.994 52 K HN 0.707 nan 8.250 nan 0.000 0.495 53 D N 1.990 122.374 120.400 -0.025 0.000 2.255 53 D HA 0.068 4.708 4.640 -0.000 0.000 0.249 53 D C -0.490 175.804 176.300 -0.011 0.000 1.078 53 D CA -0.191 53.798 54.000 -0.018 0.000 0.896 53 D CB 1.065 41.849 40.800 -0.026 0.000 1.194 53 D HN 0.366 nan 8.370 nan 0.000 0.429 54 K N 0.694 121.090 120.400 -0.007 0.000 2.205 54 K HA 0.306 4.626 4.320 -0.000 0.000 0.279 54 K C 0.200 176.796 176.600 -0.006 0.000 1.027 54 K CA -0.817 55.467 56.287 -0.004 0.000 0.932 54 K CB 1.497 33.996 32.500 -0.002 0.000 1.032 54 K HN 0.269 nan 8.250 nan 0.000 0.466 55 K N 0.739 121.136 120.400 -0.005 0.000 2.090 55 K HA 0.482 4.802 4.320 -0.000 0.000 0.250 55 K C -0.324 176.274 176.600 -0.004 0.000 1.004 55 K CA -0.839 55.445 56.287 -0.005 0.000 0.919 55 K CB 1.287 33.784 32.500 -0.005 0.000 1.045 55 K HN 0.723 nan 8.250 nan 0.000 0.471 56 G N 0.940 109.738 108.800 -0.004 0.000 2.571 56 G HA2 0.257 4.217 3.960 -0.000 0.000 0.304 56 G HA3 0.257 4.217 3.960 -0.000 0.000 0.304 56 G C -1.363 173.535 174.900 -0.002 0.000 1.314 56 G CA -1.015 44.083 45.100 -0.003 0.000 0.975 56 G HN 0.591 nan 8.290 nan 0.000 0.485 57 N N 0.539 119.239 118.700 -0.001 0.000 2.497 57 N HA 0.261 5.001 4.740 -0.000 0.000 0.268 57 N C 0.332 175.842 175.510 -0.001 0.000 1.171 57 N CA 0.091 53.140 53.050 -0.001 0.000 0.948 57 N CB 1.132 39.619 38.487 -0.000 0.000 1.069 57 N HN 0.309 nan 8.380 nan 0.000 0.460 58 S N 1.914 117.613 115.700 -0.001 0.000 2.510 58 S HA 0.125 4.595 4.470 -0.000 0.000 0.279 58 S C 1.189 175.789 174.600 0.000 0.000 1.284 58 S CA -0.292 57.907 58.200 -0.001 0.000 1.059 58 S CB 0.649 63.848 63.200 -0.001 0.000 0.901 58 S HN 0.401 nan 8.310 nan 0.000 0.491 59 R N 2.099 122.599 120.500 0.000 0.000 2.388 59 R HA 0.123 4.463 4.340 -0.000 0.000 0.247 59 R C 2.064 178.365 176.300 0.002 0.000 0.931 59 R CA 0.001 56.102 56.100 0.001 0.000 1.082 59 R CB -0.067 30.233 30.300 0.001 0.000 1.135 59 R HN 0.779 nan 8.270 nan 0.000 0.525 60 G N 1.674 110.474 108.800 0.001 0.000 2.459 60 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 60 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 60 G C 1.393 176.294 174.900 0.003 0.000 1.183 60 G CA 0.366 45.467 45.100 0.002 0.000 0.776 60 G HN 0.261 nan 8.290 nan 0.000 0.552 61 R N 0.702 121.204 120.500 0.003 0.000 2.120 61 R HA 0.045 4.385 4.340 -0.000 0.000 0.234 61 R C 2.943 179.246 176.300 0.006 0.000 1.123 61 R CA 1.024 57.127 56.100 0.005 0.000 0.975 61 R CB -0.422 29.881 30.300 0.004 0.000 0.866 61 R HN 0.358 nan 8.270 nan 0.000 0.446 62 A N 1.664 124.487 122.820 0.005 0.000 1.877 62 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 62 A C 2.144 179.732 177.584 0.005 0.000 1.186 62 A CA 1.204 53.244 52.037 0.005 0.000 0.620 62 A CB -0.336 18.666 19.000 0.004 0.000 0.822 62 A HN 0.216 nan 8.150 nan 0.000 0.443 63 R N -0.355 120.148 120.500 0.004 0.000 2.092 63 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 63 R C 2.138 178.442 176.300 0.006 0.000 1.119 63 R CA 1.464 57.566 56.100 0.004 0.000 0.970 63 R CB -0.283 30.018 30.300 0.003 0.000 0.864 63 R HN 0.675 nan 8.270 nan 0.000 0.440 64 E N 0.276 120.481 120.200 0.008 0.000 2.051 64 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 64 E C 2.102 178.712 176.600 0.016 0.000 0.991 64 E CA 0.916 57.323 56.400 0.012 0.000 0.799 64 E CB -0.069 29.638 29.700 0.012 0.000 0.748 64 E HN 0.225 nan 8.360 nan 0.000 0.449 65 R N 1.125 121.634 120.500 0.015 0.000 2.080 65 R HA -0.218 4.122 4.340 -0.000 0.000 0.236 65 R C 2.299 178.609 176.300 0.016 0.000 1.137 65 R CA 1.821 57.932 56.100 0.018 0.000 0.943 65 R CB -0.100 30.209 30.300 0.014 0.000 0.846 65 R HN 0.175 nan 8.270 nan 0.000 0.431 66 Q N 0.172 119.978 119.800 0.010 0.000 2.133 66 Q HA -0.236 4.104 4.340 -0.000 0.000 0.208 66 Q C 2.140 178.142 176.000 0.002 0.000 0.991 66 Q CA 2.255 58.061 55.803 0.005 0.000 0.867 66 Q CB -0.029 28.711 28.738 0.002 0.000 0.911 66 Q HN 0.357 nan 8.270 nan 0.000 0.417 67 K N 0.263 120.665 120.400 0.004 0.000 2.002 67 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 67 K C 2.053 178.652 176.600 -0.001 0.000 1.048 67 K CA 1.010 57.297 56.287 0.000 0.000 0.930 67 K CB 0.008 32.511 32.500 0.006 0.000 0.714 67 K HN 0.056 nan 8.250 nan 0.000 0.438 68 K N 0.760 121.174 120.400 0.022 0.000 2.097 68 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 68 K C 2.131 178.740 176.600 0.014 0.000 1.049 68 K CA 1.263 57.580 56.287 0.049 0.000 0.933 68 K CB -0.181 32.374 32.500 0.092 0.000 0.717 68 K HN 0.185 nan 8.250 nan 0.000 0.442 69 R N 0.333 120.840 120.500 0.012 0.000 2.115 69 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 69 R C 2.347 178.629 176.300 -0.031 0.000 1.100 69 R CA 0.965 57.065 56.100 0.001 0.000 0.980 69 R CB -0.251 30.055 30.300 0.010 0.000 0.875 69 R HN 0.163 nan 8.270 nan 0.000 0.445 70 A N 1.456 124.255 122.820 -0.034 0.000 1.969 70 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 70 A C 1.994 179.534 177.584 -0.074 0.000 1.169 70 A CA 1.389 53.401 52.037 -0.042 0.000 0.635 70 A CB -0.162 18.820 19.000 -0.029 0.000 0.810 70 A HN 0.114 nan 8.150 nan 0.000 0.445 71 K N -0.869 119.463 120.400 -0.114 0.000 2.525 71 K HA 0.194 4.514 4.320 -0.000 0.000 0.192 71 K C 0.929 177.335 176.600 -0.322 0.000 1.029 71 K CA 1.193 57.363 56.287 -0.195 0.000 1.029 71 K CB -0.312 32.063 32.500 -0.207 0.000 0.814 71 K HN 0.809 nan 8.250 nan 0.000 0.503 72 G N -0.096 108.565 108.800 -0.233 0.000 2.179 72 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 72 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 72 G C -0.435 174.405 174.900 -0.100 0.000 0.990 72 G CA 0.100 45.090 45.100 -0.184 0.000 0.646 72 G HN 0.419 nan 8.290 nan 0.000 0.517 73 H N -0.031 119.041 119.070 0.002 0.000 2.559 73 H HA 0.609 5.165 4.556 -0.000 0.000 0.343 73 H C 1.076 176.406 175.328 0.002 0.000 1.209 73 H CA 0.289 56.338 56.048 0.002 0.000 1.287 73 H CB 0.588 30.351 29.762 0.002 0.000 1.650 73 H HN 0.389 nan 8.280 nan 0.000 0.567 74 Q N 0.099 119.987 119.800 0.148 0.000 2.470 74 Q HA -0.183 4.157 4.340 -0.000 0.000 0.294 74 Q C -0.437 175.595 176.000 0.053 0.000 1.356 74 Q CA 0.607 56.453 55.803 0.071 0.000 0.805 74 Q CB -1.097 27.678 28.738 0.061 0.000 1.157 74 Q HN 0.589 nan 8.270 nan 0.000 0.431 75 K N -0.665 119.768 120.400 0.054 0.000 2.932 75 K HA 0.208 4.528 4.320 -0.000 0.000 0.194 75 K C 0.437 177.056 176.600 0.032 0.000 1.132 75 K CA 0.208 56.517 56.287 0.037 0.000 1.071 75 K CB 1.190 33.711 32.500 0.033 0.000 0.727 75 K HN 0.290 nan 8.250 nan 0.000 0.441 76 G N 0.147 108.964 108.800 0.029 0.000 2.599 76 G HA2 0.313 4.273 3.960 -0.000 0.000 0.264 76 G HA3 0.313 4.273 3.960 -0.000 0.000 0.264 76 G C 1.145 176.055 174.900 0.016 0.000 1.200 76 G CA 0.057 45.170 45.100 0.022 0.000 0.896 76 G HN 0.150 nan 8.290 nan 0.000 0.536 77 A N 0.147 122.975 122.820 0.013 0.000 1.971 77 A HA -0.075 4.245 4.320 -0.000 0.000 0.222 77 A C 2.474 180.062 177.584 0.008 0.000 1.182 77 A CA 2.506 54.549 52.037 0.010 0.000 0.649 77 A CB -0.863 18.142 19.000 0.008 0.000 0.818 77 A HN 1.216 nan 8.150 nan 0.000 0.458 78 G N -2.124 106.681 108.800 0.008 0.000 2.744 78 G HA2 0.153 4.113 3.960 -0.000 0.000 0.211 78 G HA3 0.153 4.113 3.960 -0.000 0.000 0.211 78 G C 1.263 176.168 174.900 0.007 0.000 1.143 78 G CA 0.994 46.098 45.100 0.006 0.000 0.788 78 G HN 0.489 nan 8.290 nan 0.000 0.534 79 S N -0.537 115.169 115.700 0.010 0.000 2.523 79 S HA 0.243 4.713 4.470 -0.000 0.000 0.217 79 S C 0.917 175.523 174.600 0.011 0.000 0.996 79 S CA -0.480 57.727 58.200 0.011 0.000 0.921 79 S CB 0.524 63.734 63.200 0.016 0.000 0.829 79 S HN 0.315 nan 8.310 nan 0.000 0.495 80 R N 0.955 121.461 120.500 0.010 0.000 2.349 80 R HA 0.428 4.768 4.340 -0.000 0.000 0.299 80 R C 0.431 176.735 176.300 0.007 0.000 1.027 80 R CA -0.303 55.803 56.100 0.009 0.000 0.958 80 R CB 0.818 31.123 30.300 0.009 0.000 1.047 80 R HN -0.122 nan 8.270 nan 0.000 0.468 81 K N 0.813 121.217 120.400 0.007 0.000 2.403 81 K HA 0.200 4.520 4.320 -0.000 0.000 0.199 81 K C 0.569 177.172 176.600 0.005 0.000 1.199 81 K CA 0.454 56.744 56.287 0.005 0.000 0.924 81 K CB 0.689 33.192 32.500 0.005 0.000 1.137 81 K HN 0.699 nan 8.250 nan 0.000 0.510 82 G N 0.734 109.537 108.800 0.006 0.000 2.476 82 G HA2 0.299 4.259 3.960 -0.000 0.000 0.286 82 G HA3 0.299 4.259 3.960 -0.000 0.000 0.286 82 G C -0.788 174.115 174.900 0.005 0.000 1.177 82 G CA -0.364 44.739 45.100 0.005 0.000 0.870 82 G HN 0.033 nan 8.290 nan 0.000 0.528 83 K N -0.018 120.384 120.400 0.004 0.000 2.286 83 K HA 0.369 4.689 4.320 -0.000 0.000 0.256 83 K C 1.578 178.182 176.600 0.006 0.000 0.999 83 K CA 0.654 56.943 56.287 0.004 0.000 0.908 83 K CB 0.672 33.174 32.500 0.003 0.000 0.981 83 K HN 0.402 nan 8.250 nan 0.000 0.500 84 A N 2.246 125.069 122.820 0.006 0.000 1.873 84 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 84 A C 1.988 179.577 177.584 0.009 0.000 1.193 84 A CA 2.289 54.331 52.037 0.008 0.000 0.629 84 A CB -1.429 17.576 19.000 0.007 0.000 0.826 84 A HN 0.852 nan 8.150 nan 0.000 0.447 85 G N -1.512 107.293 108.800 0.008 0.000 2.679 85 G HA2 0.180 4.140 3.960 -0.000 0.000 0.212 85 G HA3 0.180 4.140 3.960 -0.000 0.000 0.212 85 G C 1.403 176.309 174.900 0.010 0.000 1.137 85 G CA 1.206 46.312 45.100 0.010 0.000 0.787 85 G HN 0.789 nan 8.290 nan 0.000 0.534 86 A N 0.927 123.752 122.820 0.008 0.000 1.878 86 A HA 0.192 4.512 4.320 -0.000 0.000 0.213 86 A C 2.378 179.968 177.584 0.009 0.000 1.192 86 A CA 0.913 52.955 52.037 0.008 0.000 0.619 86 A CB -0.198 18.806 19.000 0.006 0.000 0.837 86 A HN 0.288 nan 8.150 nan 0.000 0.446 87 R N -0.993 119.513 120.500 0.010 0.000 2.115 87 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 87 R C 0.821 177.128 176.300 0.012 0.000 1.111 87 R CA 1.273 57.379 56.100 0.010 0.000 0.976 87 R CB -0.002 30.304 30.300 0.010 0.000 0.870 87 R HN 0.629 nan 8.270 nan 0.000 0.445 88 Q N 0.710 120.518 119.800 0.014 0.000 2.269 88 Q HA 0.116 4.456 4.340 -0.000 0.000 0.263 88 Q C -1.487 174.526 176.000 0.022 0.000 0.983 88 Q CA -0.505 55.309 55.803 0.018 0.000 0.777 88 Q CB 1.304 30.054 28.738 0.020 0.000 1.273 88 Q HN -0.006 nan 8.270 nan 0.000 0.440 89 N N 2.463 121.178 118.700 0.024 0.000 2.400 89 N HA -0.039 4.701 4.740 -0.000 0.000 0.267 89 N C 0.801 176.337 175.510 0.043 0.000 1.208 89 N CA 0.699 53.766 53.050 0.029 0.000 0.951 89 N CB 1.057 39.561 38.487 0.028 0.000 1.227 89 N HN 0.811 nan 8.380 nan 0.000 0.488 90 S N 4.158 119.882 115.700 0.041 0.000 2.392 90 S HA -0.201 4.269 4.470 -0.000 0.000 0.232 90 S C 1.702 176.358 174.600 0.094 0.000 1.041 90 S CA 0.885 59.120 58.200 0.058 0.000 1.026 90 S CB -0.141 63.079 63.200 0.033 0.000 0.845 90 S HN 0.596 nan 8.310 nan 0.000 0.465 91 K N 1.152 121.597 120.400 0.075 0.000 2.026 91 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 91 K C 2.345 179.046 176.600 0.168 0.000 1.048 91 K CA 1.792 58.146 56.287 0.113 0.000 0.929 91 K CB -0.479 32.061 32.500 0.066 0.000 0.713 91 K HN 0.626 nan 8.250 nan 0.000 0.439 92 E N 0.495 120.757 120.200 0.103 0.000 2.097 92 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 92 E C 1.623 178.270 176.600 0.078 0.000 1.000 92 E CA 1.848 58.296 56.400 0.080 0.000 0.804 92 E CB -0.088 29.642 29.700 0.049 0.000 0.740 92 E HN 0.278 nan 8.360 nan 0.000 0.454 93 D N -0.433 120.021 120.400 0.091 0.000 2.178 93 D HA -0.179 4.461 4.640 -0.000 0.000 0.202 93 D C 1.537 177.896 176.300 0.100 0.000 0.974 93 D CA 1.087 55.134 54.000 0.077 0.000 0.841 93 D CB -0.233 40.614 40.800 0.080 0.000 0.953 93 D HN 0.413 nan 8.370 nan 0.000 0.478 94 W N 1.559 122.853 121.300 -0.010 0.000 2.418 94 W HA -0.084 4.576 4.660 -0.000 0.000 0.292 94 W C 1.433 177.944 176.519 -0.014 0.000 1.213 94 W CA 1.009 58.346 57.345 -0.014 0.000 1.283 94 W CB -0.173 29.275 29.460 -0.020 0.000 1.119 94 W HN 0.020 nan 8.180 nan 0.000 0.542 95 E N 0.592 120.733 120.200 -0.099 0.000 2.077 95 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 95 E C 2.378 178.833 176.600 -0.243 0.000 0.989 95 E CA 1.830 58.107 56.400 -0.205 0.000 0.800 95 E CB -0.599 29.106 29.700 0.008 0.000 0.746 95 E HN 0.098 nan 8.360 nan 0.000 0.452 96 S N 0.649 116.268 115.700 -0.135 0.000 2.351 96 S HA -0.211 4.259 4.470 -0.000 0.000 0.220 96 S C 2.000 176.496 174.600 -0.173 0.000 1.035 96 S CA 1.330 59.462 58.200 -0.112 0.000 1.031 96 S CB -0.057 63.110 63.200 -0.054 0.000 0.928 96 S HN 0.146 nan 8.310 nan 0.000 0.433 97 R N 0.157 120.534 120.500 -0.205 0.000 2.080 97 R HA -0.024 4.316 4.340 -0.000 0.000 0.236 97 R C 2.311 178.395 176.300 -0.360 0.000 1.137 97 R CA 1.634 57.597 56.100 -0.228 0.000 0.943 97 R CB -0.575 29.625 30.300 -0.166 0.000 0.846 97 R HN 0.392 nan 8.270 nan 0.000 0.431 98 I N 1.193 121.348 120.570 -0.691 0.000 2.454 98 I HA -0.234 3.936 4.170 -0.000 0.000 0.254 98 I C 2.032 177.913 176.117 -0.393 0.000 1.156 98 I CA 1.424 62.282 61.300 -0.737 0.000 1.433 98 I CB -0.390 36.812 38.000 -1.331 0.000 1.082 98 I HN 0.187 nan 8.210 nan 0.000 0.432 99 R N 0.040 120.360 120.500 -0.300 0.000 2.075 99 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 99 R C 2.352 178.587 176.300 -0.108 0.000 1.114 99 R CA 1.304 57.310 56.100 -0.156 0.000 0.972 99 R CB -0.321 29.910 30.300 -0.115 0.000 0.869 99 R HN 0.333 nan 8.270 nan 0.000 0.437 100 A N 1.300 124.048 122.820 -0.120 0.000 1.865 100 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 100 A C 2.073 179.615 177.584 -0.070 0.000 1.191 100 A CA 1.509 53.498 52.037 -0.080 0.000 0.623 100 A CB -0.603 18.349 19.000 -0.080 0.000 0.826 100 A HN 0.335 nan 8.150 nan 0.000 0.444 101 Q N -1.027 118.712 119.800 -0.101 0.000 2.096 101 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 101 Q C 2.404 178.381 176.000 -0.039 0.000 0.982 101 Q CA 1.722 57.476 55.803 -0.082 0.000 0.850 101 Q CB -0.164 28.520 28.738 -0.089 0.000 0.901 101 Q HN 0.620 nan 8.270 nan 0.000 0.422 102 R N -0.549 119.928 120.500 -0.039 0.000 2.090 102 R HA -0.056 4.284 4.340 -0.000 0.000 0.228 102 R C 2.329 178.706 176.300 0.128 0.000 1.110 102 R CA 1.512 57.658 56.100 0.076 0.000 0.973 102 R CB -0.145 30.200 30.300 0.075 0.000 0.869 102 R HN 0.194 nan 8.270 nan 0.000 0.440 103 T N 1.032 115.620 114.554 0.056 0.000 2.746 103 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 103 T C 1.640 176.374 174.700 0.056 0.000 1.039 103 T CA 1.481 63.613 62.100 0.053 0.000 1.142 103 T CB -0.098 68.779 68.868 0.015 0.000 0.866 103 T HN 0.075 nan 8.240 nan 0.000 0.444 104 K N 1.504 121.924 120.400 0.033 0.000 1.991 104 K HA 0.011 4.331 4.320 -0.000 0.000 0.212 104 K C 2.083 178.722 176.600 0.066 0.000 1.049 104 K CA 1.455 57.757 56.287 0.024 0.000 0.932 104 K CB -0.933 31.558 32.500 -0.014 0.000 0.717 104 K HN 0.299 nan 8.250 nan 0.000 0.441 105 L N 0.290 121.583 121.223 0.116 0.000 2.079 105 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 105 L C 2.774 179.824 176.870 0.299 0.000 1.081 105 L CA 1.697 56.678 54.840 0.235 0.000 0.752 105 L CB -0.475 41.758 42.059 0.291 0.000 0.896 105 L HN 0.305 nan 8.230 nan 0.000 0.433 106 R N 0.510 121.163 120.500 0.256 0.000 2.091 106 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 106 R C 2.128 178.430 176.300 0.003 0.000 1.136 106 R CA 1.761 57.926 56.100 0.109 0.000 0.959 106 R CB -0.058 30.305 30.300 0.104 0.000 0.856 106 R HN 0.448 nan 8.270 nan 0.000 0.437 107 E N 0.478 120.693 120.200 0.025 0.000 2.028 107 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 107 E C 2.140 178.735 176.600 -0.008 0.000 0.988 107 E CA 1.346 57.745 56.400 -0.001 0.000 0.799 107 E CB -0.175 29.528 29.700 0.005 0.000 0.755 107 E HN 0.358 nan 8.360 nan 0.000 0.447 108 L N 0.807 122.039 121.223 0.014 0.000 2.187 108 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 108 L C 2.766 179.631 176.870 -0.008 0.000 1.100 108 L CA 1.069 55.916 54.840 0.012 0.000 0.765 108 L CB -0.457 41.625 42.059 0.039 0.000 0.904 108 L HN 0.117 nan 8.230 nan 0.000 0.437 109 R N 0.303 120.777 120.500 -0.043 0.000 2.062 109 R HA -0.134 4.206 4.340 -0.000 0.000 0.229 109 R C 1.829 178.058 176.300 -0.119 0.000 1.128 109 R CA 1.634 57.658 56.100 -0.127 0.000 0.960 109 R CB -0.038 30.031 30.300 -0.385 0.000 0.855 109 R HN 0.341 nan 8.270 nan 0.000 0.432 110 D N 0.366 120.698 120.400 -0.113 0.000 2.144 110 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 110 D C 1.603 177.870 176.300 -0.055 0.000 0.978 110 D CA 1.041 54.990 54.000 -0.086 0.000 0.833 110 D CB -0.202 40.554 40.800 -0.073 0.000 0.961 110 D HN 0.482 nan 8.370 nan 0.000 0.470 111 E N 0.313 120.487 120.200 -0.042 0.000 2.204 111 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 111 E C 1.260 177.845 176.600 -0.025 0.000 0.990 111 E CA 1.202 57.585 56.400 -0.027 0.000 0.821 111 E CB 0.041 29.730 29.700 -0.019 0.000 0.750 111 E HN 0.311 nan 8.360 nan 0.000 0.477 112 G N -0.717 108.065 108.800 -0.030 0.000 2.213 112 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.226 112 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.226 112 G C 1.067 175.960 174.900 -0.012 0.000 0.992 112 G CA 0.543 45.629 45.100 -0.024 0.000 0.632 112 G HN 0.331 nan 8.290 nan 0.000 0.511 113 T N 0.705 115.255 114.554 -0.007 0.000 2.849 113 T HA 0.156 4.506 4.350 -0.000 0.000 0.270 113 T C 1.030 175.738 174.700 0.014 0.000 1.066 113 T CA 1.254 63.355 62.100 0.003 0.000 1.130 113 T CB 0.000 68.871 68.868 0.004 0.000 0.864 113 T HN 0.400 nan 8.240 nan 0.000 0.481 114 L N 1.443 122.678 121.223 0.021 0.000 2.365 114 L HA 0.438 4.778 4.340 -0.000 0.000 0.273 114 L C 0.225 177.116 176.870 0.034 0.000 1.000 114 L CA -0.967 53.902 54.840 0.048 0.000 0.819 114 L CB 1.968 44.088 42.059 0.103 0.000 1.284 114 L HN 0.056 nan 8.230 nan 0.000 0.418 115 S N -0.184 115.544 115.700 0.047 0.000 2.584 115 S HA 0.099 4.569 4.470 -0.000 0.000 0.273 115 S C 1.145 175.785 174.600 0.068 0.000 1.311 115 S CA -0.212 58.010 58.200 0.035 0.000 1.034 115 S CB 1.491 64.712 63.200 0.036 0.000 0.939 115 S HN 0.727 nan 8.310 nan 0.000 0.513 116 S N 1.687 117.408 115.700 0.035 0.000 2.512 116 S HA -0.174 4.296 4.470 -0.000 0.000 0.253 116 S C 1.639 176.327 174.600 0.148 0.000 0.984 116 S CA 1.083 59.323 58.200 0.067 0.000 0.962 116 S CB -1.040 62.164 63.200 0.006 0.000 0.747 116 S HN 1.070 nan 8.310 nan 0.000 0.525 117 S N 0.957 116.724 115.700 0.112 0.000 2.475 117 S HA 0.077 4.547 4.470 -0.000 0.000 0.224 117 S C 1.865 176.537 174.600 0.120 0.000 1.042 117 S CA -0.087 58.175 58.200 0.103 0.000 0.935 117 S CB -0.383 62.858 63.200 0.069 0.000 0.801 117 S HN 0.592 nan 8.310 nan 0.000 0.509 118 Q N -0.004 119.875 119.800 0.131 0.000 2.083 118 Q HA -0.030 4.310 4.340 -0.000 0.000 0.198 118 Q C 1.941 178.047 176.000 0.176 0.000 0.969 118 Q CA 1.501 57.385 55.803 0.134 0.000 0.838 118 Q CB -0.493 28.314 28.738 0.114 0.000 0.900 118 Q HN 0.729 nan 8.270 nan 0.000 0.436 119 Y N 1.953 122.291 120.300 0.064 0.000 2.097 119 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 119 Y C 2.493 178.461 175.900 0.113 0.000 1.152 119 Y CA 2.015 60.160 58.100 0.075 0.000 1.136 119 Y CB -0.155 38.322 38.460 0.029 0.000 0.975 119 Y HN -0.100 nan 8.280 nan 0.000 0.498 120 R N 1.181 121.731 120.500 0.083 0.000 2.094 120 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 120 R C 2.247 178.559 176.300 0.021 0.000 1.137 120 R CA 2.242 58.331 56.100 -0.020 0.000 0.943 120 R CB -1.227 29.122 30.300 0.082 0.000 0.850 120 R HN 0.643 nan 8.270 nan 0.000 0.433 121 D N -0.418 120.026 120.400 0.072 0.000 2.123 121 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 121 D C 1.886 178.256 176.300 0.116 0.000 0.992 121 D CA 1.538 55.594 54.000 0.095 0.000 0.833 121 D CB 0.073 40.942 40.800 0.116 0.000 0.954 121 D HN 0.306 nan 8.370 nan 0.000 0.455 122 L N -0.313 120.988 121.223 0.130 0.000 2.027 122 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 122 L C 2.643 179.607 176.870 0.158 0.000 1.074 122 L CA 1.001 55.956 54.840 0.193 0.000 0.745 122 L CB -0.747 41.400 42.059 0.146 0.000 0.898 122 L HN 0.117 nan 8.230 nan 0.000 0.433 123 Y N 1.430 121.633 120.300 -0.163 0.000 2.081 123 Y HA -0.375 4.175 4.550 -0.000 0.000 0.280 123 Y C 2.326 178.180 175.900 -0.077 0.000 1.163 123 Y CA 2.150 60.116 58.100 -0.223 0.000 1.135 123 Y CB -0.259 37.879 38.460 -0.538 0.000 0.970 123 Y HN 0.235 nan 8.280 nan 0.000 0.498 124 D N -0.189 120.278 120.400 0.112 0.000 2.182 124 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 124 D C 1.994 178.273 176.300 -0.034 0.000 0.986 124 D CA 1.491 55.518 54.000 0.046 0.000 0.847 124 D CB -0.185 40.659 40.800 0.073 0.000 0.942 124 D HN 0.436 nan 8.370 nan 0.000 0.467 125 K N 0.262 120.645 120.400 -0.027 0.000 2.103 125 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 125 K C 2.091 178.539 176.600 -0.253 0.000 1.052 125 K CA 0.840 57.030 56.287 -0.161 0.000 0.945 125 K CB 0.051 32.424 32.500 -0.211 0.000 0.722 125 K HN 0.016 nan 8.250 nan 0.000 0.443 126 A N 1.293 124.084 122.820 -0.049 0.000 1.877 126 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 126 A C 2.417 179.985 177.584 -0.026 0.000 1.186 126 A CA 1.882 53.930 52.037 0.019 0.000 0.620 126 A CB -1.290 17.779 19.000 0.115 0.000 0.822 126 A HN 0.406 nan 8.150 nan 0.000 0.443 127 G N -0.809 107.926 108.800 -0.107 0.000 2.479 127 G HA2 0.039 3.999 3.960 -0.000 0.000 0.220 127 G HA3 0.039 3.999 3.960 -0.000 0.000 0.220 127 G C 1.221 176.161 174.900 0.067 0.000 1.115 127 G CA 1.157 46.252 45.100 -0.008 0.000 0.757 127 G HN 0.820 nan 8.290 nan 0.000 0.560 128 G N -0.656 108.125 108.800 -0.031 0.000 3.141 128 G HA2 0.401 4.361 3.960 -0.000 0.000 0.218 128 G HA3 0.401 4.361 3.960 -0.000 0.000 0.218 128 G C 1.099 175.946 174.900 -0.087 0.000 1.170 128 G CA 0.382 45.438 45.100 -0.073 0.000 0.769 128 G HN 1.282 nan 8.290 nan 0.000 0.546 129 G N 0.532 109.333 108.800 0.003 0.000 2.246 129 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.273 129 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.273 129 G C 0.803 175.603 174.900 -0.167 0.000 1.055 129 G CA 0.389 45.512 45.100 0.038 0.000 0.851 129 G HN 0.403 nan 8.290 nan 0.000 0.500 130 E N -1.096 118.827 120.200 -0.461 0.000 2.371 130 E HA 0.105 4.455 4.350 -0.000 0.000 0.194 130 E C 0.572 176.727 176.600 -0.742 0.000 1.012 130 E CA 0.603 56.565 56.400 -0.729 0.000 0.860 130 E CB 0.116 29.134 29.700 -1.136 0.000 0.811 130 E HN 0.670 nan 8.360 nan 0.000 0.502 131 F N 0.828 120.734 119.950 -0.073 0.000 2.449 131 F HA 0.249 4.776 4.527 -0.000 0.000 0.342 131 F C 1.132 176.919 175.800 -0.022 0.000 1.127 131 F CA -1.042 56.920 58.000 -0.064 0.000 0.975 131 F CB 1.403 40.352 39.000 -0.085 0.000 1.146 131 F HN -0.301 nan 8.300 nan 0.000 0.444 132 D N 0.836 121.333 120.400 0.161 0.000 2.219 132 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 132 D C 0.770 177.120 176.300 0.084 0.000 0.970 132 D CA 1.133 55.194 54.000 0.102 0.000 0.851 132 D CB 0.215 41.059 40.800 0.074 0.000 0.943 132 D HN 0.512 nan 8.370 nan 0.000 0.488 133 S N -2.243 113.510 115.700 0.088 0.000 2.703 133 S HA 0.256 4.726 4.470 -0.000 0.000 0.273 133 S C 0.724 175.326 174.600 0.004 0.000 1.178 133 S CA -0.686 57.533 58.200 0.033 0.000 0.838 133 S CB 1.254 64.466 63.200 0.020 0.000 1.178 133 S HN -0.203 nan 8.310 nan 0.000 0.494 134 V N 1.545 121.441 119.914 -0.029 0.000 2.261 134 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 134 V C 3.134 179.194 176.094 -0.057 0.000 1.047 134 V CA 2.698 64.962 62.300 -0.060 0.000 1.015 134 V CB -1.684 30.110 31.823 -0.048 0.000 0.642 134 V HN 1.040 nan 8.190 nan 0.000 0.446 135 A N -0.083 122.722 122.820 -0.026 0.000 1.903 135 A HA -0.377 3.943 4.320 -0.000 0.000 0.219 135 A C 2.025 179.607 177.584 -0.004 0.000 1.191 135 A CA 2.640 54.669 52.037 -0.013 0.000 0.638 135 A CB -0.886 18.114 19.000 0.001 0.000 0.823 135 A HN 0.610 nan 8.150 nan 0.000 0.451 136 D N -1.137 119.273 120.400 0.017 0.000 2.144 136 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 136 D C 1.785 178.099 176.300 0.024 0.000 0.984 136 D CA 1.192 55.229 54.000 0.062 0.000 0.834 136 D CB -0.131 40.735 40.800 0.110 0.000 0.955 136 D HN 0.291 nan 8.370 nan 0.000 0.465 137 L N 1.042 122.182 121.223 -0.139 0.000 1.976 137 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 137 L C 1.916 178.653 176.870 -0.222 0.000 1.071 137 L CA 1.861 56.399 54.840 -0.503 0.000 0.746 137 L CB -0.783 40.914 42.059 -0.603 0.000 0.890 137 L HN 0.057 nan 8.230 nan 0.000 0.432 138 E N -0.576 119.549 120.200 -0.125 0.000 2.065 138 E HA -0.307 4.043 4.350 -0.000 0.000 0.201 138 E C 2.304 178.894 176.600 -0.016 0.000 1.016 138 E CA 1.834 58.199 56.400 -0.059 0.000 0.818 138 E CB -0.235 29.441 29.700 -0.040 0.000 0.749 138 E HN 0.464 nan 8.360 nan 0.000 0.453 139 R N -0.231 120.275 120.500 0.010 0.000 2.096 139 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 139 R C 2.422 178.761 176.300 0.066 0.000 1.139 139 R CA 1.824 57.947 56.100 0.038 0.000 0.952 139 R CB -0.583 29.752 30.300 0.059 0.000 0.854 139 R HN 0.323 nan 8.270 nan 0.000 0.436 140 Y N 1.333 121.623 120.300 -0.016 0.000 2.224 140 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 140 Y C 2.019 177.921 175.900 0.002 0.000 1.146 140 Y CA 1.329 59.446 58.100 0.028 0.000 1.182 140 Y CB -0.185 38.341 38.460 0.111 0.000 0.983 140 Y HN -0.010 nan 8.280 nan 0.000 0.524 141 I N 0.266 120.848 120.570 0.020 0.000 2.264 141 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 141 I C 0.721 176.769 176.117 -0.114 0.000 1.111 141 I CA 1.534 62.803 61.300 -0.051 0.000 1.382 141 I CB -0.414 37.578 38.000 -0.012 0.000 1.060 141 I HN 0.189 nan 8.210 nan 0.000 0.418 142 D N 2.254 122.603 120.400 -0.085 0.000 2.652 142 D HA 0.330 4.970 4.640 -0.000 0.000 0.247 142 D C 0.729 176.966 176.300 -0.105 0.000 1.232 142 D CA 0.660 54.616 54.000 -0.074 0.000 0.863 142 D CB -0.489 40.286 40.800 -0.041 0.000 1.023 142 D HN 0.353 nan 8.370 nan 0.000 0.474 143 A N 0.000 122.708 122.820 -0.186 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.911 52.037 -0.210 0.000 0.836 143 A CB 0.000 18.929 19.000 -0.119 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486