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 3cd6_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 0.000 174.703 174.700 0.005 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 -0.014 0.000 0.612 2 D N 2.695 123.100 120.400 0.009 0.000 2.454 2 D HA 0.432 5.072 4.640 -0.000 0.000 0.247 2 D C 0.525 176.849 176.300 0.040 0.000 1.129 2 D CA -0.862 53.151 54.000 0.022 0.000 0.877 2 D CB 0.822 41.631 40.800 0.015 0.000 1.082 2 D HN 0.602 nan 8.370 nan 0.000 0.537 3 L N 2.563 123.832 121.223 0.076 0.000 2.653 3 L HA 0.095 4.435 4.340 -0.000 0.000 0.231 3 L C 2.007 178.997 176.870 0.200 0.000 1.153 3 L CA -0.020 54.913 54.840 0.156 0.000 0.933 3 L CB -0.098 42.116 42.059 0.259 0.000 1.175 3 L HN 0.324 nan 8.230 nan 0.000 0.473 4 S N 0.227 115.986 115.700 0.098 0.000 2.402 4 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 4 S C 2.170 176.810 174.600 0.066 0.000 1.021 4 S CA 0.845 59.082 58.200 0.060 0.000 0.974 4 S CB -0.128 63.088 63.200 0.027 0.000 0.800 4 S HN 0.383 nan 8.310 nan 0.000 0.484 5 A N 1.556 124.418 122.820 0.068 0.000 1.898 5 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 5 A C 2.300 179.936 177.584 0.087 0.000 1.181 5 A CA 1.564 53.635 52.037 0.058 0.000 0.620 5 A CB -0.835 18.189 19.000 0.040 0.000 0.819 5 A HN 0.513 nan 8.150 nan 0.000 0.442 6 Q N -0.054 119.827 119.800 0.134 0.000 2.124 6 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 6 Q C 2.045 178.243 176.000 0.330 0.000 0.977 6 Q CA 1.392 57.313 55.803 0.197 0.000 0.850 6 Q CB -0.118 28.709 28.738 0.148 0.000 0.901 6 Q HN 0.442 nan 8.270 nan 0.000 0.429 7 K N 0.250 120.823 120.400 0.289 0.000 2.103 7 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 7 K C 1.997 178.617 176.600 0.033 0.000 1.048 7 K CA 1.070 57.380 56.287 0.039 0.000 0.930 7 K CB -0.128 32.295 32.500 -0.129 0.000 0.716 7 K HN 0.182 nan 8.250 nan 0.000 0.444 8 R N 0.831 121.362 120.500 0.051 0.000 2.073 8 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 8 R C 2.355 178.684 176.300 0.048 0.000 1.120 8 R CA 0.752 56.873 56.100 0.034 0.000 0.967 8 R CB -0.085 30.233 30.300 0.029 0.000 0.862 8 R HN 0.085 nan 8.270 nan 0.000 0.436 9 L N 0.183 121.449 121.223 0.072 0.000 2.072 9 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 9 L C 2.711 179.630 176.870 0.082 0.000 1.079 9 L CA 1.106 55.986 54.840 0.068 0.000 0.752 9 L CB -0.513 41.585 42.059 0.065 0.000 0.906 9 L HN 0.268 nan 8.230 nan 0.000 0.436 10 A N 0.192 123.090 122.820 0.130 0.000 1.972 10 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 10 A C 2.466 180.105 177.584 0.092 0.000 1.169 10 A CA 1.727 53.855 52.037 0.151 0.000 0.635 10 A CB -0.600 18.574 19.000 0.290 0.000 0.810 10 A HN 0.404 nan 8.150 nan 0.000 0.446 11 A N -0.794 122.061 122.820 0.059 0.000 2.066 11 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 11 A C 1.785 179.388 177.584 0.032 0.000 1.157 11 A CA 1.871 53.927 52.037 0.032 0.000 0.670 11 A CB -0.376 18.631 19.000 0.011 0.000 0.804 11 A HN 0.498 nan 8.150 nan 0.000 0.453 12 D N -1.071 119.351 120.400 0.036 0.000 2.216 12 D HA -0.023 4.617 4.640 -0.000 0.000 0.208 12 D C 1.834 178.153 176.300 0.032 0.000 0.960 12 D CA 1.016 55.033 54.000 0.029 0.000 0.861 12 D CB 0.158 40.974 40.800 0.027 0.000 0.985 12 D HN 0.106 nan 8.370 nan 0.000 0.493 13 V N 0.571 120.510 119.914 0.041 0.000 2.270 13 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 13 V C 2.411 178.529 176.094 0.041 0.000 1.043 13 V CA 1.213 63.538 62.300 0.041 0.000 1.014 13 V CB -0.410 31.444 31.823 0.051 0.000 0.645 13 V HN 0.267 nan 8.190 nan 0.000 0.447 14 L N -0.196 121.057 121.223 0.049 0.000 2.478 14 L HA 0.039 4.379 4.340 -0.000 0.000 0.223 14 L C 1.014 177.903 176.870 0.033 0.000 1.140 14 L CA 0.733 55.600 54.840 0.046 0.000 0.842 14 L CB -0.536 41.559 42.059 0.060 0.000 0.953 14 L HN 0.456 nan 8.230 nan 0.000 0.452 15 D N 0.114 120.531 120.400 0.028 0.000 2.689 15 D HA -0.174 4.466 4.640 -0.000 0.000 0.237 15 D C -0.759 175.551 176.300 0.017 0.000 1.148 15 D CA 0.345 54.357 54.000 0.020 0.000 0.656 15 D CB -0.643 40.167 40.800 0.017 0.000 1.050 15 D HN -0.030 nan 8.370 nan 0.000 0.426 16 V N -0.302 119.623 119.914 0.019 0.000 3.007 16 V HA 0.818 4.938 4.120 -0.000 0.000 0.311 16 V C 1.280 177.379 176.094 0.009 0.000 1.120 16 V CA -0.472 61.836 62.300 0.014 0.000 0.980 16 V CB 2.145 33.981 31.823 0.021 0.000 1.033 16 V HN 0.313 nan 8.190 nan 0.000 0.429 17 G N 1.227 110.029 108.800 0.003 0.000 2.491 17 G HA2 0.190 4.150 3.960 -0.000 0.000 0.238 17 G HA3 0.190 4.150 3.960 -0.000 0.000 0.238 17 G C 0.654 175.547 174.900 -0.012 0.000 1.277 17 G CA -0.133 44.965 45.100 -0.003 0.000 0.851 17 G HN 0.841 nan 8.290 nan 0.000 0.573 18 K N 0.967 121.355 120.400 -0.019 0.000 2.127 18 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 18 K C 1.928 178.493 176.600 -0.058 0.000 1.047 18 K CA 1.521 57.783 56.287 -0.041 0.000 0.927 18 K CB 0.009 32.486 32.500 -0.038 0.000 0.716 18 K HN 0.494 nan 8.250 nan 0.000 0.450 19 N N 0.432 119.109 118.700 -0.038 0.000 2.550 19 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 19 N C 1.186 176.682 175.510 -0.023 0.000 1.110 19 N CA 0.634 53.663 53.050 -0.035 0.000 0.912 19 N CB 0.181 38.655 38.487 -0.022 0.000 0.968 19 N HN 0.210 nan 8.380 nan 0.000 0.448 20 R N 0.463 120.953 120.500 -0.017 0.000 2.334 20 R HA 0.102 4.442 4.340 -0.000 0.000 0.212 20 R C 0.571 176.884 176.300 0.023 0.000 0.897 20 R CA -0.107 55.996 56.100 0.005 0.000 1.056 20 R CB 0.636 30.939 30.300 0.006 0.000 1.046 20 R HN -0.026 nan 8.270 nan 0.000 0.513 21 V N -0.103 119.802 119.914 -0.015 0.000 2.583 21 V HA 0.221 4.341 4.120 -0.000 0.000 0.287 21 V C -0.985 175.110 176.094 0.001 0.000 1.051 21 V CA -0.596 61.701 62.300 -0.005 0.000 1.010 21 V CB 0.911 32.697 31.823 -0.062 0.000 0.988 21 V HN 0.268 nan 8.190 nan 0.000 0.478 22 W N 6.952 128.208 121.300 -0.072 0.000 2.573 22 W HA 0.740 5.400 4.660 0.000 0.000 0.326 22 W C -1.616 175.026 176.519 0.205 0.000 1.049 22 W CA -1.118 56.219 57.345 -0.012 0.000 1.220 22 W CB 1.807 31.286 29.460 0.031 0.000 1.373 22 W HN 0.515 nan 8.180 nan 0.000 0.507 23 F N 5.254 124.878 119.950 -0.542 0.000 2.507 23 F HA 0.229 4.756 4.527 -0.000 0.000 0.325 23 F C 0.449 175.496 175.800 -1.256 0.000 1.116 23 F CA -1.883 55.744 58.000 -0.622 0.000 0.930 23 F CB 1.205 40.002 39.000 -0.339 0.000 1.146 23 F HN 0.308 nan 8.300 nan 0.000 0.447 24 N N 4.963 123.088 118.700 -0.958 0.000 2.452 24 N HA 0.059 4.799 4.740 -0.000 0.000 0.266 24 N C -1.835 173.420 175.510 -0.425 0.000 1.209 24 N CA -0.930 51.586 53.050 -0.891 0.000 0.929 24 N CB 1.502 39.778 38.487 -0.352 0.000 1.063 24 N HN 0.207 nan 8.380 nan 0.000 0.472 25 P HA -0.097 nan 4.420 nan 0.000 0.216 25 P C 0.281 177.524 177.300 -0.094 0.000 1.150 25 P CA 1.355 64.366 63.100 -0.147 0.000 0.837 25 P CB 0.307 31.965 31.700 -0.070 0.000 0.786 26 E N -1.129 119.026 120.200 -0.074 0.000 2.481 26 E HA 0.035 4.385 4.350 -0.000 0.000 0.195 26 E C 1.086 177.650 176.600 -0.060 0.000 1.047 26 E CA 0.205 56.578 56.400 -0.045 0.000 0.867 26 E CB 0.010 29.703 29.700 -0.010 0.000 0.858 26 E HN 0.245 nan 8.360 nan 0.000 0.513 27 R N 0.394 120.834 120.500 -0.100 0.000 2.652 27 R HA 0.162 4.502 4.340 -0.000 0.000 0.372 27 R C 1.120 177.331 176.300 -0.149 0.000 1.104 27 R CA -0.058 55.975 56.100 -0.111 0.000 1.072 27 R CB 0.395 30.630 30.300 -0.109 0.000 1.367 27 R HN 0.164 nan 8.270 nan 0.000 0.577 28 Q N -0.021 119.701 119.800 -0.130 0.000 2.084 28 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 28 Q C 2.048 177.978 176.000 -0.117 0.000 0.978 28 Q CA 1.758 57.484 55.803 -0.129 0.000 0.844 28 Q CB -0.046 28.645 28.738 -0.078 0.000 0.898 28 Q HN 0.453 nan 8.270 nan 0.000 0.426 29 G N 0.949 109.697 108.800 -0.087 0.000 2.432 29 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 29 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 29 G C 0.938 175.790 174.900 -0.081 0.000 1.135 29 G CA 0.955 46.012 45.100 -0.071 0.000 0.767 29 G HN 0.260 nan 8.290 nan 0.000 0.550 30 D N 0.411 120.752 120.400 -0.098 0.000 2.194 30 D HA 0.014 4.654 4.640 -0.000 0.000 0.204 30 D C 2.466 178.684 176.300 -0.137 0.000 0.964 30 D CA 0.323 54.263 54.000 -0.099 0.000 0.846 30 D CB 0.130 40.875 40.800 -0.091 0.000 0.962 30 D HN 0.380 nan 8.370 nan 0.000 0.490 31 I N 1.193 121.642 120.570 -0.202 0.000 2.761 31 I HA -0.098 4.072 4.170 -0.000 0.000 0.261 31 I C 2.436 178.429 176.117 -0.207 0.000 1.198 31 I CA 0.295 61.417 61.300 -0.296 0.000 1.482 31 I CB -0.036 37.625 38.000 -0.564 0.000 1.100 31 I HN -0.125 nan 8.210 nan 0.000 0.445 32 A N 0.528 123.263 122.820 -0.142 0.000 1.969 32 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 32 A C 1.783 179.327 177.584 -0.066 0.000 1.169 32 A CA 1.572 53.557 52.037 -0.086 0.000 0.635 32 A CB -0.340 18.622 19.000 -0.063 0.000 0.810 32 A HN 0.312 nan 8.150 nan 0.000 0.445 33 D N 0.239 120.597 120.400 -0.070 0.000 2.355 33 D HA 0.179 4.819 4.640 -0.000 0.000 0.218 33 D C 0.787 177.056 176.300 -0.052 0.000 1.004 33 D CA 0.812 54.781 54.000 -0.052 0.000 0.880 33 D CB -0.185 40.587 40.800 -0.048 0.000 0.911 33 D HN 0.370 nan 8.370 nan 0.000 0.528 34 A N 1.457 124.234 122.820 -0.071 0.000 2.475 34 A HA 0.144 4.464 4.320 -0.000 0.000 0.293 34 A C 1.211 178.771 177.584 -0.040 0.000 1.252 34 A CA -0.200 51.799 52.037 -0.063 0.000 0.920 34 A CB -0.225 18.717 19.000 -0.097 0.000 1.125 34 A HN -0.043 nan 8.150 nan 0.000 0.528 35 I N 1.868 122.422 120.570 -0.026 0.000 2.364 35 I HA -0.020 4.150 4.170 -0.000 0.000 0.241 35 I C 1.879 177.993 176.117 -0.006 0.000 1.082 35 I CA 1.714 63.006 61.300 -0.014 0.000 1.401 35 I CB -1.567 36.426 38.000 -0.011 0.000 1.126 35 I HN 0.657 nan 8.210 nan 0.000 0.429 36 T N -0.882 113.668 114.554 -0.007 0.000 2.824 36 T HA 0.257 4.607 4.350 -0.000 0.000 0.277 36 T C 1.221 175.923 174.700 0.003 0.000 0.975 36 T CA -0.411 61.688 62.100 -0.001 0.000 0.966 36 T CB 1.498 70.365 68.868 -0.001 0.000 1.054 36 T HN 0.081 nan 8.240 nan 0.000 0.533 37 R N -0.161 120.344 120.500 0.009 0.000 2.115 37 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 37 R C 2.291 178.598 176.300 0.011 0.000 1.100 37 R CA 1.074 57.182 56.100 0.014 0.000 0.980 37 R CB -0.233 30.077 30.300 0.016 0.000 0.875 37 R HN 0.707 nan 8.270 nan 0.000 0.445 38 E N 0.760 120.964 120.200 0.006 0.000 2.208 38 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 38 E C 1.058 177.658 176.600 -0.000 0.000 0.988 38 E CA 1.180 57.583 56.400 0.004 0.000 0.828 38 E CB 0.019 29.720 29.700 0.002 0.000 0.763 38 E HN 0.170 nan 8.360 nan 0.000 0.478 39 D N -0.836 119.560 120.400 -0.006 0.000 2.144 39 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 39 D C 1.870 178.158 176.300 -0.020 0.000 0.978 39 D CA 0.804 54.794 54.000 -0.017 0.000 0.833 39 D CB -0.053 40.732 40.800 -0.024 0.000 0.961 39 D HN 0.099 nan 8.370 nan 0.000 0.470 40 V N 1.004 120.912 119.914 -0.010 0.000 2.358 40 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 40 V C 2.439 178.542 176.094 0.015 0.000 1.047 40 V CA 1.353 63.653 62.300 -0.001 0.000 1.035 40 V CB -0.325 31.514 31.823 0.027 0.000 0.658 40 V HN 0.117 nan 8.190 nan 0.000 0.452 41 R N -0.203 120.307 120.500 0.017 0.000 2.096 41 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 41 R C 2.364 178.675 176.300 0.017 0.000 1.127 41 R CA 1.598 57.712 56.100 0.022 0.000 0.968 41 R CB -0.265 30.046 30.300 0.018 0.000 0.861 41 R HN 0.586 nan 8.270 nan 0.000 0.440 42 E N 0.729 120.933 120.200 0.007 0.000 2.150 42 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 42 E C 1.734 178.336 176.600 0.002 0.000 0.985 42 E CA 0.788 57.190 56.400 0.003 0.000 0.814 42 E CB 0.133 29.830 29.700 -0.006 0.000 0.752 42 E HN 0.293 nan 8.360 nan 0.000 0.466 43 L N -0.162 121.058 121.223 -0.004 0.000 2.446 43 L HA -0.039 4.301 4.340 -0.000 0.000 0.219 43 L C 2.114 179.002 176.870 0.030 0.000 1.116 43 L CA -0.031 54.805 54.840 -0.008 0.000 0.844 43 L CB 0.294 42.319 42.059 -0.057 0.000 0.970 43 L HN 0.038 nan 8.230 nan 0.000 0.457 44 V N -0.460 119.481 119.914 0.044 0.000 2.488 44 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 44 V C 1.838 177.968 176.094 0.059 0.000 1.046 44 V CA 1.541 63.884 62.300 0.071 0.000 1.053 44 V CB -0.287 31.576 31.823 0.068 0.000 0.679 44 V HN 0.386 nan 8.190 nan 0.000 0.458 45 D N -0.029 120.395 120.400 0.040 0.000 2.183 45 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 45 D C 2.085 178.405 176.300 0.034 0.000 0.969 45 D CA 0.866 54.885 54.000 0.032 0.000 0.842 45 D CB -0.067 40.747 40.800 0.022 0.000 0.957 45 D HN 0.508 nan 8.370 nan 0.000 0.484 46 E N -0.387 119.834 120.200 0.034 0.000 2.435 46 E HA 0.119 4.469 4.350 -0.000 0.000 0.195 46 E C 1.169 177.805 176.600 0.059 0.000 1.029 46 E CA 0.407 56.828 56.400 0.035 0.000 0.865 46 E CB 0.268 29.981 29.700 0.021 0.000 0.833 46 E HN 0.278 nan 8.360 nan 0.000 0.510 47 G N 0.672 109.521 108.800 0.081 0.000 2.159 47 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.256 47 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.256 47 G C 0.996 176.028 174.900 0.220 0.000 0.977 47 G CA 0.423 45.599 45.100 0.127 0.000 0.652 47 G HN 0.418 nan 8.290 nan 0.000 0.531 48 A N -0.706 122.207 122.820 0.156 0.000 1.968 48 A HA 0.538 4.858 4.320 -0.000 0.000 0.217 48 A C 1.163 178.848 177.584 0.169 0.000 1.169 48 A CA 1.277 53.388 52.037 0.124 0.000 0.638 48 A CB 0.059 19.053 19.000 -0.009 0.000 0.812 48 A HN 0.795 nan 8.150 nan 0.000 0.446 49 I N 0.020 120.714 120.570 0.206 0.000 2.362 49 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 49 I C -0.442 175.885 176.117 0.350 0.000 0.994 49 I CA -0.229 61.263 61.300 0.320 0.000 1.158 49 I CB 1.655 39.790 38.000 0.225 0.000 1.315 49 I HN 0.289 nan 8.210 nan 0.000 0.451 50 Q N 3.607 123.687 119.800 0.467 0.000 2.484 50 Q HA 0.792 5.132 4.340 -0.000 0.000 0.285 50 Q C -1.073 175.056 176.000 0.215 0.000 1.097 50 Q CA -0.987 54.989 55.803 0.288 0.000 0.802 50 Q CB 2.991 31.846 28.738 0.196 0.000 1.444 50 Q HN 0.751 nan 8.270 nan 0.000 0.429 51 A N 1.625 124.507 122.820 0.103 0.000 2.287 51 A HA 0.508 4.828 4.320 -0.000 0.000 0.317 51 A C -0.848 176.745 177.584 0.016 0.000 1.220 51 A CA -0.470 51.605 52.037 0.064 0.000 0.835 51 A CB 0.686 19.713 19.000 0.046 0.000 1.180 51 A HN 0.566 nan 8.150 nan 0.000 0.500 52 K N 1.343 121.752 120.400 0.014 0.000 2.168 52 K HA 0.242 4.562 4.320 -0.000 0.000 0.258 52 K C -0.553 176.035 176.600 -0.021 0.000 1.010 52 K CA -0.177 56.095 56.287 -0.025 0.000 0.929 52 K CB 0.452 32.946 32.500 -0.010 0.000 0.998 52 K HN 0.690 nan 8.250 nan 0.000 0.479 53 D N 2.404 122.784 120.400 -0.033 0.000 2.350 53 D HA 0.035 4.675 4.640 -0.000 0.000 0.249 53 D C -0.345 175.945 176.300 -0.016 0.000 1.119 53 D CA -0.076 53.909 54.000 -0.025 0.000 0.886 53 D CB 0.899 41.681 40.800 -0.031 0.000 1.195 53 D HN 0.357 nan 8.370 nan 0.000 0.437 54 K N 0.997 121.390 120.400 -0.011 0.000 2.202 54 K HA 0.270 4.590 4.320 -0.000 0.000 0.264 54 K C 0.177 176.772 176.600 -0.009 0.000 1.010 54 K CA -0.665 55.618 56.287 -0.008 0.000 0.940 54 K CB 1.655 34.152 32.500 -0.005 0.000 0.983 54 K HN 0.145 nan 8.250 nan 0.000 0.475 55 K N 0.568 120.964 120.400 -0.007 0.000 2.098 55 K HA 0.343 4.663 4.320 -0.000 0.000 0.261 55 K C -0.688 175.908 176.600 -0.005 0.000 0.987 55 K CA -0.655 55.628 56.287 -0.007 0.000 0.916 55 K CB 1.362 33.859 32.500 -0.006 0.000 1.039 55 K HN 0.896 nan 8.250 nan 0.000 0.455 56 G N 2.348 111.145 108.800 -0.005 0.000 2.719 56 G HA2 0.200 4.160 3.960 -0.000 0.000 0.298 56 G HA3 0.200 4.160 3.960 -0.000 0.000 0.298 56 G C -1.334 173.564 174.900 -0.003 0.000 1.433 56 G CA -0.746 44.351 45.100 -0.004 0.000 1.034 56 G HN 0.599 nan 8.290 nan 0.000 0.517 57 N N 0.904 119.603 118.700 -0.002 0.000 2.483 57 N HA 0.193 4.933 4.740 -0.000 0.000 0.264 57 N C 0.490 175.999 175.510 -0.001 0.000 1.197 57 N CA 0.161 53.210 53.050 -0.001 0.000 0.927 57 N CB 1.101 39.588 38.487 -0.000 0.000 1.065 57 N HN 0.324 nan 8.380 nan 0.000 0.461 58 S N 2.052 117.751 115.700 -0.002 0.000 2.498 58 S HA 0.082 4.552 4.470 -0.000 0.000 0.281 58 S C 1.338 175.938 174.600 -0.000 0.000 1.265 58 S CA -0.248 57.951 58.200 -0.002 0.000 1.071 58 S CB 0.637 63.836 63.200 -0.002 0.000 0.894 58 S HN 0.394 nan 8.310 nan 0.000 0.491 59 R N 2.276 122.776 120.500 -0.000 0.000 2.334 59 R HA 0.070 4.410 4.340 -0.000 0.000 0.220 59 R C 2.195 178.496 176.300 0.001 0.000 0.917 59 R CA 0.121 56.222 56.100 0.001 0.000 1.073 59 R CB -0.141 30.159 30.300 0.001 0.000 1.056 59 R HN 0.791 nan 8.270 nan 0.000 0.506 60 G N 1.176 109.976 108.800 0.000 0.000 2.446 60 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 60 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 60 G C 1.452 176.353 174.900 0.002 0.000 1.168 60 G CA 0.417 45.517 45.100 -0.000 0.000 0.771 60 G HN 0.257 nan 8.290 nan 0.000 0.551 61 R N 0.288 120.789 120.500 0.003 0.000 2.148 61 R HA 0.138 4.478 4.340 -0.000 0.000 0.227 61 R C 2.910 179.214 176.300 0.007 0.000 1.103 61 R CA 0.885 56.988 56.100 0.005 0.000 0.983 61 R CB -0.172 30.131 30.300 0.005 0.000 0.874 61 R HN 0.377 nan 8.270 nan 0.000 0.451 62 A N 0.889 123.713 122.820 0.007 0.000 1.930 62 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 62 A C 1.973 179.563 177.584 0.009 0.000 1.176 62 A CA 0.745 52.788 52.037 0.009 0.000 0.632 62 A CB -0.163 18.841 19.000 0.007 0.000 0.819 62 A HN 0.157 nan 8.150 nan 0.000 0.445 63 R N -0.114 120.390 120.500 0.006 0.000 2.096 63 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 63 R C 2.001 178.305 176.300 0.006 0.000 1.127 63 R CA 1.514 57.617 56.100 0.005 0.000 0.968 63 R CB -0.267 30.034 30.300 0.002 0.000 0.861 63 R HN 0.634 nan 8.270 nan 0.000 0.440 64 E N 0.079 120.282 120.200 0.006 0.000 2.150 64 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 64 E C 2.055 178.665 176.600 0.017 0.000 0.985 64 E CA 0.673 57.077 56.400 0.007 0.000 0.814 64 E CB -0.014 29.690 29.700 0.006 0.000 0.752 64 E HN 0.230 nan 8.360 nan 0.000 0.466 65 R N 0.900 121.413 120.500 0.021 0.000 2.115 65 R HA -0.097 4.243 4.340 -0.000 0.000 0.226 65 R C 2.087 178.408 176.300 0.034 0.000 1.100 65 R CA 0.970 57.089 56.100 0.031 0.000 0.980 65 R CB 0.147 30.463 30.300 0.026 0.000 0.875 65 R HN 0.162 nan 8.270 nan 0.000 0.445 66 Q N -0.117 119.698 119.800 0.025 0.000 2.172 66 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 66 Q C 1.798 177.815 176.000 0.028 0.000 0.964 66 Q CA 1.309 57.127 55.803 0.024 0.000 0.855 66 Q CB 0.196 28.944 28.738 0.016 0.000 0.918 66 Q HN 0.259 nan 8.270 nan 0.000 0.444 67 K N 0.318 120.732 120.400 0.023 0.000 2.057 67 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 67 K C 1.996 178.620 176.600 0.040 0.000 1.050 67 K CA 0.779 57.077 56.287 0.017 0.000 0.935 67 K CB 0.148 32.643 32.500 -0.009 0.000 0.715 67 K HN -0.009 nan 8.250 nan 0.000 0.439 68 K N 0.793 121.226 120.400 0.055 0.000 2.057 68 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 68 K C 2.067 178.740 176.600 0.122 0.000 1.049 68 K CA 1.248 57.600 56.287 0.109 0.000 0.931 68 K CB -0.157 32.426 32.500 0.138 0.000 0.714 68 K HN 0.165 nan 8.250 nan 0.000 0.440 69 R N 0.315 120.867 120.500 0.087 0.000 2.148 69 R HA 0.025 4.365 4.340 -0.000 0.000 0.223 69 R C 2.213 178.541 176.300 0.046 0.000 1.088 69 R CA 0.875 57.016 56.100 0.068 0.000 0.985 69 R CB -0.156 30.175 30.300 0.051 0.000 0.880 69 R HN 0.147 nan 8.270 nan 0.000 0.451 70 A N -0.020 122.830 122.820 0.050 0.000 1.970 70 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 70 A C 1.689 179.301 177.584 0.048 0.000 1.170 70 A CA 0.666 52.727 52.037 0.041 0.000 0.645 70 A CB -0.336 18.690 19.000 0.042 0.000 0.816 70 A HN 0.371 nan 8.150 nan 0.000 0.447 71 Y N -0.011 120.230 120.300 -0.099 0.000 2.544 71 Y HA 0.285 4.835 4.550 -0.000 0.000 0.286 71 Y C 1.568 177.347 175.900 -0.202 0.000 1.141 71 Y CA 0.592 58.586 58.100 -0.178 0.000 1.299 71 Y CB 0.033 38.327 38.460 -0.276 0.000 1.030 71 Y HN 0.450 nan 8.280 nan 0.000 0.543 72 G N -0.698 108.024 108.800 -0.130 0.000 2.163 72 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.213 72 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.213 72 G C -0.120 174.849 174.900 0.115 0.000 0.991 72 G CA 0.118 45.169 45.100 -0.082 0.000 0.653 72 G HN 0.414 nan 8.290 nan 0.000 0.518 73 H N -0.379 118.722 119.070 0.053 0.000 2.499 73 H HA 0.619 5.175 4.556 -0.000 0.000 0.352 73 H C 1.400 176.756 175.328 0.046 0.000 1.237 73 H CA 0.241 56.329 56.048 0.067 0.000 1.343 73 H CB 0.563 30.402 29.762 0.128 0.000 1.578 73 H HN 0.343 nan 8.280 nan 0.000 0.577 74 Q N -0.619 119.272 119.800 0.152 0.000 2.439 74 Q HA -0.225 4.115 4.340 -0.000 0.000 0.247 74 Q C -0.249 175.785 176.000 0.057 0.000 0.899 74 Q CA 1.135 56.986 55.803 0.079 0.000 1.201 74 Q CB -0.784 28.003 28.738 0.082 0.000 1.608 74 Q HN 0.540 nan 8.270 nan 0.000 0.563 75 K N -0.085 120.350 120.400 0.058 0.000 2.726 75 K HA 0.276 4.596 4.320 -0.000 0.000 0.209 75 K C 0.623 177.238 176.600 0.026 0.000 1.082 75 K CA 0.282 56.592 56.287 0.038 0.000 1.081 75 K CB 1.057 33.580 32.500 0.038 0.000 0.830 75 K HN 0.226 nan 8.250 nan 0.000 0.470 76 G N 0.258 109.071 108.800 0.020 0.000 2.616 76 G HA2 0.246 4.206 3.960 -0.000 0.000 0.268 76 G HA3 0.246 4.206 3.960 -0.000 0.000 0.268 76 G C 1.081 175.986 174.900 0.008 0.000 1.213 76 G CA -0.110 44.996 45.100 0.010 0.000 0.926 76 G HN 0.173 nan 8.290 nan 0.000 0.523 77 A N -0.332 122.491 122.820 0.004 0.000 1.986 77 A HA 0.008 4.328 4.320 -0.000 0.000 0.220 77 A C 2.367 179.952 177.584 0.003 0.000 1.171 77 A CA 2.243 54.282 52.037 0.003 0.000 0.640 77 A CB -0.662 18.339 19.000 0.001 0.000 0.811 77 A HN 1.156 nan 8.150 nan 0.000 0.451 78 G N -2.070 106.731 108.800 0.002 0.000 2.920 78 G HA2 0.236 4.196 3.960 -0.000 0.000 0.208 78 G HA3 0.236 4.196 3.960 -0.000 0.000 0.208 78 G C 1.035 175.938 174.900 0.005 0.000 1.159 78 G CA 0.854 45.955 45.100 0.002 0.000 0.784 78 G HN 0.440 nan 8.290 nan 0.000 0.535 79 S N -0.558 115.147 115.700 0.007 0.000 2.603 79 S HA 0.239 4.709 4.470 -0.000 0.000 0.232 79 S C 0.886 175.492 174.600 0.010 0.000 1.016 79 S CA -0.527 57.679 58.200 0.010 0.000 0.976 79 S CB 0.544 63.752 63.200 0.014 0.000 0.921 79 S HN 0.318 nan 8.310 nan 0.000 0.516 80 R N 1.107 121.612 120.500 0.008 0.000 2.297 80 R HA 0.397 4.737 4.340 -0.000 0.000 0.308 80 R C 0.356 176.660 176.300 0.006 0.000 1.029 80 R CA -0.220 55.885 56.100 0.008 0.000 0.929 80 R CB 0.879 31.183 30.300 0.007 0.000 1.046 80 R HN -0.096 nan 8.270 nan 0.000 0.461 81 K N 1.072 121.476 120.400 0.006 0.000 2.367 81 K HA 0.176 4.496 4.320 -0.000 0.000 0.198 81 K C 0.671 177.274 176.600 0.004 0.000 1.132 81 K CA 0.464 56.754 56.287 0.005 0.000 0.941 81 K CB 0.631 33.135 32.500 0.005 0.000 1.052 81 K HN 0.701 nan 8.250 nan 0.000 0.507 82 G N 0.768 109.571 108.800 0.005 0.000 2.476 82 G HA2 0.271 4.231 3.960 -0.000 0.000 0.286 82 G HA3 0.271 4.231 3.960 -0.000 0.000 0.286 82 G C -0.796 174.106 174.900 0.004 0.000 1.177 82 G CA -0.344 44.759 45.100 0.004 0.000 0.870 82 G HN 0.042 nan 8.290 nan 0.000 0.528 83 K N 0.166 120.568 120.400 0.003 0.000 2.230 83 K HA 0.397 4.717 4.320 -0.000 0.000 0.253 83 K C 1.553 178.155 176.600 0.003 0.000 1.008 83 K CA 0.592 56.880 56.287 0.002 0.000 0.910 83 K CB 0.740 33.240 32.500 0.001 0.000 0.994 83 K HN 0.397 nan 8.250 nan 0.000 0.495 84 A N 2.324 125.146 122.820 0.003 0.000 1.873 84 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 84 A C 1.994 179.582 177.584 0.006 0.000 1.193 84 A CA 2.230 54.269 52.037 0.004 0.000 0.629 84 A CB -1.524 17.478 19.000 0.003 0.000 0.826 84 A HN 0.874 nan 8.150 nan 0.000 0.447 85 G N -1.510 107.293 108.800 0.004 0.000 2.625 85 G HA2 0.158 4.118 3.960 -0.000 0.000 0.214 85 G HA3 0.158 4.118 3.960 -0.000 0.000 0.214 85 G C 1.270 176.174 174.900 0.007 0.000 1.132 85 G CA 1.199 46.303 45.100 0.005 0.000 0.782 85 G HN 0.844 nan 8.290 nan 0.000 0.538 86 A N 0.222 123.045 122.820 0.006 0.000 2.063 86 A HA 0.299 4.619 4.320 -0.000 0.000 0.211 86 A C 2.326 179.915 177.584 0.008 0.000 1.177 86 A CA 0.391 52.432 52.037 0.007 0.000 0.759 86 A CB 0.017 19.020 19.000 0.005 0.000 0.857 86 A HN 0.290 nan 8.150 nan 0.000 0.468 87 R N -1.020 119.485 120.500 0.008 0.000 2.127 87 R HA 0.095 4.435 4.340 -0.000 0.000 0.217 87 R C 0.602 176.908 176.300 0.011 0.000 1.074 87 R CA 0.909 57.014 56.100 0.009 0.000 0.991 87 R CB 0.163 30.469 30.300 0.009 0.000 0.895 87 R HN 0.550 nan 8.270 nan 0.000 0.450 88 Q N 0.763 120.571 119.800 0.012 0.000 2.296 88 Q HA 0.115 4.455 4.340 -0.000 0.000 0.254 88 Q C -1.587 174.424 176.000 0.019 0.000 0.936 88 Q CA -0.381 55.431 55.803 0.016 0.000 0.834 88 Q CB 1.448 30.195 28.738 0.017 0.000 1.340 88 Q HN 0.090 nan 8.270 nan 0.000 0.428 89 N N 1.851 120.564 118.700 0.022 0.000 2.452 89 N HA -0.027 4.713 4.740 -0.000 0.000 0.266 89 N C 0.881 176.414 175.510 0.039 0.000 1.175 89 N CA 0.652 53.718 53.050 0.026 0.000 0.945 89 N CB 1.006 39.509 38.487 0.026 0.000 1.063 89 N HN 0.758 nan 8.380 nan 0.000 0.472 90 S N 3.962 119.683 115.700 0.035 0.000 2.423 90 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 90 S C 1.660 176.312 174.600 0.087 0.000 1.014 90 S CA 0.559 58.789 58.200 0.050 0.000 0.965 90 S CB 0.036 63.249 63.200 0.021 0.000 0.785 90 S HN 0.552 nan 8.310 nan 0.000 0.495 91 K N 1.323 121.766 120.400 0.073 0.000 2.031 91 K HA 0.036 4.356 4.320 -0.000 0.000 0.205 91 K C 2.109 178.799 176.600 0.151 0.000 1.049 91 K CA 1.425 57.778 56.287 0.110 0.000 0.939 91 K CB -0.381 32.158 32.500 0.066 0.000 0.717 91 K HN 0.568 nan 8.250 nan 0.000 0.438 92 E N 0.329 120.584 120.200 0.092 0.000 2.153 92 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 92 E C 1.535 178.174 176.600 0.066 0.000 0.988 92 E CA 1.306 57.747 56.400 0.068 0.000 0.811 92 E CB -0.002 29.723 29.700 0.042 0.000 0.746 92 E HN 0.274 nan 8.360 nan 0.000 0.466 93 D N -0.091 120.361 120.400 0.086 0.000 2.123 93 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 93 D C 1.508 177.872 176.300 0.106 0.000 0.976 93 D CA 0.761 54.807 54.000 0.077 0.000 0.831 93 D CB -0.137 40.709 40.800 0.077 0.000 0.974 93 D HN 0.300 nan 8.370 nan 0.000 0.469 94 W N 1.598 122.888 121.300 -0.017 0.000 2.388 94 W HA -0.118 4.542 4.660 -0.000 0.000 0.294 94 W C 1.397 177.902 176.519 -0.023 0.000 1.212 94 W CA 1.052 58.383 57.345 -0.023 0.000 1.271 94 W CB -0.082 29.362 29.460 -0.027 0.000 1.126 94 W HN 0.043 nan 8.180 nan 0.000 0.535 95 E N 0.244 120.411 120.200 -0.055 0.000 2.072 95 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 95 E C 2.386 178.874 176.600 -0.187 0.000 0.985 95 E CA 1.696 57.998 56.400 -0.163 0.000 0.801 95 E CB -0.497 29.200 29.700 -0.005 0.000 0.750 95 E HN 0.065 nan 8.360 nan 0.000 0.452 96 S N 0.307 115.944 115.700 -0.104 0.000 2.368 96 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 96 S C 1.952 176.473 174.600 -0.131 0.000 1.030 96 S CA 1.087 59.234 58.200 -0.088 0.000 0.999 96 S CB 0.037 63.214 63.200 -0.039 0.000 0.844 96 S HN 0.126 nan 8.310 nan 0.000 0.459 97 R N 0.197 120.599 120.500 -0.162 0.000 2.057 97 R HA 0.098 4.438 4.340 -0.000 0.000 0.229 97 R C 2.281 178.400 176.300 -0.302 0.000 1.136 97 R CA 1.399 57.390 56.100 -0.182 0.000 0.952 97 R CB -0.440 29.793 30.300 -0.112 0.000 0.848 97 R HN 0.364 nan 8.270 nan 0.000 0.430 98 I N 1.169 121.394 120.570 -0.575 0.000 2.493 98 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 98 I C 1.970 177.846 176.117 -0.402 0.000 1.160 98 I CA 1.373 62.273 61.300 -0.667 0.000 1.445 98 I CB -0.328 36.893 38.000 -1.300 0.000 1.086 98 I HN 0.193 nan 8.210 nan 0.000 0.433 99 R N 0.092 120.406 120.500 -0.310 0.000 2.115 99 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 99 R C 2.272 178.498 176.300 -0.123 0.000 1.100 99 R CA 1.260 57.252 56.100 -0.181 0.000 0.980 99 R CB -0.180 30.040 30.300 -0.133 0.000 0.875 99 R HN 0.329 nan 8.270 nan 0.000 0.445 100 A N 0.859 123.603 122.820 -0.126 0.000 1.929 100 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 100 A C 1.946 179.486 177.584 -0.074 0.000 1.176 100 A CA 1.030 53.018 52.037 -0.082 0.000 0.628 100 A CB -0.204 18.752 19.000 -0.074 0.000 0.816 100 A HN 0.283 nan 8.150 nan 0.000 0.444 101 Q N -0.838 118.899 119.800 -0.106 0.000 2.172 101 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 101 Q C 2.201 178.160 176.000 -0.067 0.000 0.964 101 Q CA 1.056 56.807 55.803 -0.087 0.000 0.855 101 Q CB -0.071 28.611 28.738 -0.093 0.000 0.918 101 Q HN 0.579 nan 8.270 nan 0.000 0.444 102 R N -0.499 119.943 120.500 -0.096 0.000 2.193 102 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 102 R C 1.863 178.211 176.300 0.080 0.000 1.055 102 R CA 1.195 57.281 56.100 -0.022 0.000 0.995 102 R CB 0.147 30.394 30.300 -0.089 0.000 0.893 102 R HN 0.159 nan 8.270 nan 0.000 0.459 103 T N 0.477 115.047 114.554 0.026 0.000 2.937 103 T HA -0.052 4.298 4.350 -0.000 0.000 0.260 103 T C 1.597 176.322 174.700 0.042 0.000 1.051 103 T CA 0.907 63.029 62.100 0.036 0.000 1.141 103 T CB 0.063 68.933 68.868 0.004 0.000 0.879 103 T HN 0.017 nan 8.240 nan 0.000 0.459 104 K N 1.502 121.917 120.400 0.024 0.000 2.025 104 K HA 0.131 4.451 4.320 -0.000 0.000 0.207 104 K C 1.964 178.600 176.600 0.059 0.000 1.049 104 K CA 1.157 57.456 56.287 0.019 0.000 0.933 104 K CB -0.661 31.831 32.500 -0.013 0.000 0.714 104 K HN 0.261 nan 8.250 nan 0.000 0.438 105 L N 0.073 121.364 121.223 0.113 0.000 2.275 105 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 105 L C 2.639 179.697 176.870 0.314 0.000 1.119 105 L CA 0.953 55.938 54.840 0.241 0.000 0.790 105 L CB -0.285 41.949 42.059 0.293 0.000 0.919 105 L HN 0.211 nan 8.230 nan 0.000 0.443 106 R N 0.323 120.957 120.500 0.225 0.000 2.119 106 R HA -0.109 4.231 4.340 -0.000 0.000 0.222 106 R C 1.996 178.294 176.300 -0.003 0.000 1.088 106 R CA 0.967 57.118 56.100 0.086 0.000 0.984 106 R CB 0.140 30.502 30.300 0.104 0.000 0.884 106 R HN 0.392 nan 8.270 nan 0.000 0.447 107 E N 0.450 120.664 120.200 0.023 0.000 2.046 107 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 107 E C 1.879 178.474 176.600 -0.007 0.000 0.982 107 E CA 1.025 57.426 56.400 0.000 0.000 0.800 107 E CB 0.000 29.703 29.700 0.005 0.000 0.756 107 E HN 0.305 nan 8.360 nan 0.000 0.449 108 L N 0.575 121.805 121.223 0.012 0.000 2.456 108 L HA -0.089 4.251 4.340 -0.000 0.000 0.224 108 L C 2.498 179.363 176.870 -0.008 0.000 1.148 108 L CA 0.622 55.469 54.840 0.012 0.000 0.825 108 L CB -0.228 41.852 42.059 0.036 0.000 0.937 108 L HN 0.056 nan 8.230 nan 0.000 0.450 109 R N 0.001 120.469 120.500 -0.054 0.000 2.189 109 R HA -0.049 4.291 4.340 -0.000 0.000 0.203 109 R C 1.113 177.350 176.300 -0.105 0.000 1.012 109 R CA 0.676 56.700 56.100 -0.126 0.000 1.015 109 R CB 0.279 30.374 30.300 -0.341 0.000 0.938 109 R HN 0.220 nan 8.270 nan 0.000 0.472 110 D N 0.124 120.474 120.400 -0.083 0.000 2.355 110 D HA -0.037 4.603 4.640 -0.000 0.000 0.218 110 D C 0.707 176.983 176.300 -0.041 0.000 1.004 110 D CA 0.744 54.707 54.000 -0.062 0.000 0.880 110 D CB 0.450 41.219 40.800 -0.053 0.000 0.911 110 D HN 0.307 nan 8.370 nan 0.000 0.528 111 E N -0.884 119.296 120.200 -0.033 0.000 2.476 111 E HA 0.209 4.559 4.350 -0.000 0.000 0.199 111 E C 1.276 177.863 176.600 -0.020 0.000 1.021 111 E CA 0.242 56.629 56.400 -0.022 0.000 0.907 111 E CB 0.787 30.478 29.700 -0.015 0.000 0.974 111 E HN 0.194 nan 8.360 nan 0.000 0.489 112 G N 1.335 110.119 108.800 -0.026 0.000 2.179 112 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 112 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 112 G C 1.133 176.027 174.900 -0.011 0.000 0.977 112 G CA 0.886 45.974 45.100 -0.021 0.000 0.641 112 G HN 0.309 nan 8.290 nan 0.000 0.533 113 T N 0.102 114.653 114.554 -0.006 0.000 2.746 113 T HA 0.164 4.514 4.350 -0.000 0.000 0.267 113 T C 1.190 175.898 174.700 0.013 0.000 1.039 113 T CA 1.230 63.331 62.100 0.002 0.000 1.142 113 T CB 0.112 68.982 68.868 0.003 0.000 0.866 113 T HN 0.403 nan 8.240 nan 0.000 0.444 114 L N 1.690 122.926 121.223 0.022 0.000 2.329 114 L HA 0.461 4.801 4.340 -0.000 0.000 0.279 114 L C 0.229 177.120 176.870 0.036 0.000 1.014 114 L CA -0.940 53.929 54.840 0.049 0.000 0.814 114 L CB 1.874 43.993 42.059 0.101 0.000 1.257 114 L HN 0.139 nan 8.230 nan 0.000 0.424 115 S N -0.496 115.234 115.700 0.049 0.000 2.646 115 S HA 0.151 4.621 4.470 -0.000 0.000 0.276 115 S C 1.096 175.739 174.600 0.072 0.000 1.222 115 S CA -0.196 58.026 58.200 0.037 0.000 1.014 115 S CB 1.600 64.820 63.200 0.033 0.000 0.991 115 S HN 0.724 nan 8.310 nan 0.000 0.533 116 S N 1.179 116.905 115.700 0.043 0.000 2.462 116 S HA -0.174 4.296 4.470 -0.000 0.000 0.243 116 S C 1.674 176.357 174.600 0.138 0.000 1.003 116 S CA 1.179 59.427 58.200 0.080 0.000 0.970 116 S CB -1.126 62.087 63.200 0.021 0.000 0.762 116 S HN 0.967 nan 8.310 nan 0.000 0.510 117 S N 1.332 117.092 115.700 0.100 0.000 2.421 117 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 117 S C 1.944 176.607 174.600 0.104 0.000 1.035 117 S CA 0.186 58.438 58.200 0.087 0.000 0.953 117 S CB -0.512 62.723 63.200 0.058 0.000 0.810 117 S HN 0.589 nan 8.310 nan 0.000 0.497 118 Q N -0.164 119.706 119.800 0.117 0.000 2.172 118 Q HA 0.001 4.341 4.340 -0.000 0.000 0.200 118 Q C 1.908 178.006 176.000 0.163 0.000 0.964 118 Q CA 1.342 57.219 55.803 0.124 0.000 0.855 118 Q CB -0.357 28.443 28.738 0.104 0.000 0.918 118 Q HN 0.754 nan 8.270 nan 0.000 0.444 119 Y N 1.359 121.693 120.300 0.056 0.000 2.163 119 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 119 Y C 2.349 178.307 175.900 0.098 0.000 1.136 119 Y CA 1.664 59.806 58.100 0.069 0.000 1.147 119 Y CB 0.006 38.486 38.460 0.032 0.000 0.987 119 Y HN -0.134 nan 8.280 nan 0.000 0.509 120 R N 0.779 121.279 120.500 0.001 0.000 2.152 120 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 120 R C 1.822 178.116 176.300 -0.011 0.000 1.117 120 R CA 1.931 57.981 56.100 -0.084 0.000 0.981 120 R CB -0.779 29.535 30.300 0.024 0.000 0.870 120 R HN 0.583 nan 8.270 nan 0.000 0.451 121 D N -0.986 119.443 120.400 0.049 0.000 2.149 121 D HA -0.068 4.572 4.640 -0.000 0.000 0.201 121 D C 1.656 178.027 176.300 0.119 0.000 0.972 121 D CA 0.982 55.035 54.000 0.088 0.000 0.835 121 D CB 0.153 41.022 40.800 0.115 0.000 0.966 121 D HN 0.256 nan 8.370 nan 0.000 0.476 122 L N -0.663 120.632 121.223 0.120 0.000 2.095 122 L HA -0.048 4.292 4.340 -0.000 0.000 0.204 122 L C 2.115 179.086 176.870 0.167 0.000 1.080 122 L CA 0.640 55.589 54.840 0.183 0.000 0.759 122 L CB -0.540 41.592 42.059 0.122 0.000 0.914 122 L HN 0.173 nan 8.230 nan 0.000 0.439 123 Y N 1.255 121.454 120.300 -0.167 0.000 2.165 123 Y HA -0.321 4.229 4.550 -0.000 0.000 0.286 123 Y C 2.216 178.064 175.900 -0.087 0.000 1.155 123 Y CA 1.854 59.824 58.100 -0.218 0.000 1.164 123 Y CB 0.015 38.160 38.460 -0.525 0.000 0.978 123 Y HN 0.223 nan 8.280 nan 0.000 0.513 124 D N -0.126 120.387 120.400 0.188 0.000 2.219 124 D HA -0.125 4.515 4.640 -0.000 0.000 0.205 124 D C 1.875 178.192 176.300 0.027 0.000 0.970 124 D CA 1.245 55.318 54.000 0.122 0.000 0.851 124 D CB -0.122 40.733 40.800 0.092 0.000 0.943 124 D HN 0.399 nan 8.370 nan 0.000 0.488 125 K N 0.261 120.667 120.400 0.011 0.000 2.116 125 K HA 0.101 4.421 4.320 -0.000 0.000 0.203 125 K C 2.035 178.501 176.600 -0.223 0.000 1.052 125 K CA 0.762 56.971 56.287 -0.131 0.000 0.952 125 K CB 0.112 32.511 32.500 -0.169 0.000 0.729 125 K HN -0.005 nan 8.250 nan 0.000 0.446 126 A N 0.963 123.760 122.820 -0.037 0.000 1.930 126 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 126 A C 2.257 179.816 177.584 -0.041 0.000 1.175 126 A CA 1.728 53.762 52.037 -0.005 0.000 0.627 126 A CB -0.829 18.207 19.000 0.060 0.000 0.815 126 A HN 0.403 nan 8.150 nan 0.000 0.443 127 G N -1.055 107.710 108.800 -0.059 0.000 2.534 127 G HA2 0.197 4.157 3.960 -0.000 0.000 0.217 127 G HA3 0.197 4.157 3.960 -0.000 0.000 0.217 127 G C 1.160 176.142 174.900 0.137 0.000 1.128 127 G CA 0.980 46.113 45.100 0.054 0.000 0.784 127 G HN 0.696 nan 8.290 nan 0.000 0.542 128 G N -0.580 108.236 108.800 0.027 0.000 3.088 128 G HA2 0.395 4.355 3.960 -0.000 0.000 0.217 128 G HA3 0.395 4.355 3.960 -0.000 0.000 0.217 128 G C 1.012 175.882 174.900 -0.049 0.000 1.159 128 G CA 0.430 45.513 45.100 -0.030 0.000 0.760 128 G HN 1.217 nan 8.290 nan 0.000 0.550 129 G N 0.500 109.322 108.800 0.038 0.000 2.326 129 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.286 129 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.286 129 G C 0.659 175.466 174.900 -0.156 0.000 1.096 129 G CA 0.331 45.467 45.100 0.060 0.000 1.003 129 G HN 0.361 nan 8.290 nan 0.000 0.503 130 E N -1.078 118.864 120.200 -0.430 0.000 2.276 130 E HA 0.140 4.490 4.350 -0.000 0.000 0.193 130 E C 0.558 176.711 176.600 -0.744 0.000 0.983 130 E CA 0.540 56.518 56.400 -0.704 0.000 0.861 130 E CB 0.245 29.283 29.700 -1.103 0.000 0.817 130 E HN 0.639 nan 8.360 nan 0.000 0.485 131 F N 1.388 121.291 119.950 -0.078 0.000 2.402 131 F HA 0.233 4.760 4.527 -0.000 0.000 0.355 131 F C 1.185 176.971 175.800 -0.024 0.000 1.123 131 F CA -1.007 56.953 58.000 -0.066 0.000 1.021 131 F CB 1.295 40.243 39.000 -0.087 0.000 1.160 131 F HN -0.288 nan 8.300 nan 0.000 0.451 132 D N 0.980 121.462 120.400 0.137 0.000 2.104 132 D HA -0.109 4.531 4.640 -0.000 0.000 0.194 132 D C 1.124 177.472 176.300 0.081 0.000 0.994 132 D CA 1.576 55.630 54.000 0.090 0.000 0.830 132 D CB 0.077 40.918 40.800 0.068 0.000 0.959 132 D HN 0.521 nan 8.370 nan 0.000 0.452 133 S N -1.657 114.093 115.700 0.083 0.000 2.851 133 S HA 0.392 4.862 4.470 -0.000 0.000 0.313 133 S C 0.990 175.608 174.600 0.030 0.000 1.163 133 S CA -0.696 57.529 58.200 0.041 0.000 0.850 133 S CB 1.516 64.731 63.200 0.026 0.000 1.245 133 S HN -0.142 nan 8.310 nan 0.000 0.558 134 V N 1.212 121.123 119.914 -0.005 0.000 2.453 134 V HA 0.019 4.139 4.120 -0.000 0.000 0.247 134 V C 2.966 179.040 176.094 -0.033 0.000 1.048 134 V CA 2.115 64.396 62.300 -0.031 0.000 1.049 134 V CB -1.535 30.268 31.823 -0.033 0.000 0.672 134 V HN 0.953 nan 8.190 nan 0.000 0.457 135 A N -0.027 122.787 122.820 -0.010 0.000 1.972 135 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 135 A C 2.003 179.592 177.584 0.008 0.000 1.169 135 A CA 2.138 54.173 52.037 -0.003 0.000 0.635 135 A CB -0.581 18.422 19.000 0.006 0.000 0.810 135 A HN 0.558 nan 8.150 nan 0.000 0.446 136 D N -1.024 119.395 120.400 0.032 0.000 2.269 136 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 136 D C 1.699 178.024 176.300 0.043 0.000 0.963 136 D CA 0.788 54.838 54.000 0.082 0.000 0.864 136 D CB -0.067 40.816 40.800 0.138 0.000 0.936 136 D HN 0.308 nan 8.370 nan 0.000 0.505 137 L N 0.642 121.793 121.223 -0.120 0.000 2.072 137 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 137 L C 1.749 178.456 176.870 -0.272 0.000 1.079 137 L CA 1.695 56.234 54.840 -0.502 0.000 0.752 137 L CB -0.449 41.327 42.059 -0.472 0.000 0.906 137 L HN -0.039 nan 8.230 nan 0.000 0.436 138 E N -0.437 119.689 120.200 -0.124 0.000 2.106 138 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 138 E C 2.007 178.596 176.600 -0.018 0.000 0.984 138 E CA 0.833 57.196 56.400 -0.062 0.000 0.806 138 E CB -0.149 29.527 29.700 -0.040 0.000 0.750 138 E HN 0.448 nan 8.360 nan 0.000 0.458 139 R N -0.472 120.037 120.500 0.014 0.000 2.339 139 R HA -0.070 4.270 4.340 -0.000 0.000 0.199 139 R C 1.161 177.527 176.300 0.110 0.000 1.018 139 R CA 0.498 56.629 56.100 0.052 0.000 1.036 139 R CB 0.085 30.425 30.300 0.067 0.000 0.899 139 R HN 0.276 nan 8.270 nan 0.000 0.473 140 Y N -0.376 119.897 120.300 -0.044 0.000 2.607 140 Y HA 0.166 4.716 4.550 0.000 0.000 0.276 140 Y C 1.675 177.561 175.900 -0.025 0.000 1.117 140 Y CA 0.217 58.317 58.100 -0.001 0.000 1.273 140 Y CB 0.295 38.776 38.460 0.036 0.000 1.282 140 Y HN -0.165 nan 8.280 nan 0.000 0.514 141 I N 0.177 120.749 120.570 0.003 0.000 2.202 141 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 141 I C 0.011 176.086 176.117 -0.070 0.000 1.091 141 I CA 1.169 62.444 61.300 -0.043 0.000 1.368 141 I CB -0.366 37.621 38.000 -0.022 0.000 1.058 141 I HN 0.037 nan 8.210 nan 0.000 0.410 142 D N 2.868 123.238 120.400 -0.050 0.000 2.455 142 D HA 0.440 5.080 4.640 -0.000 0.000 0.234 142 D C 0.452 176.716 176.300 -0.060 0.000 1.224 142 D CA 0.672 54.646 54.000 -0.044 0.000 0.999 142 D CB -0.014 40.771 40.800 -0.025 0.000 1.072 142 D HN 0.384 nan 8.370 nan 0.000 0.514 143 A N 0.000 122.770 122.820 -0.083 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.978 52.037 -0.098 0.000 0.836 143 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486