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 4sdh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.013 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.221 63.200 0.034 0.000 0.593 3 V N 1.338 121.235 119.914 -0.030 0.000 2.332 3 V HA -0.126 3.996 4.120 0.003 0.000 0.248 3 V C 2.026 178.034 176.094 -0.144 0.000 1.055 3 V CA 2.182 64.416 62.300 -0.111 0.000 1.038 3 V CB -1.244 30.494 31.823 -0.143 0.000 0.651 3 V HN 0.851 nan 8.190 nan 0.000 0.450 4 Y N 0.779 121.041 120.300 -0.064 0.000 2.224 4 Y HA -0.190 4.361 4.550 0.002 0.000 0.289 4 Y C 2.499 178.364 175.900 -0.059 0.000 1.146 4 Y CA 1.802 59.866 58.100 -0.060 0.000 1.182 4 Y CB -0.259 38.173 38.460 -0.046 0.000 0.983 4 Y HN 0.327 nan 8.280 nan 0.000 0.524 5 D N -0.745 119.708 120.400 0.088 0.000 2.144 5 D HA -0.130 4.512 4.640 0.003 0.000 0.200 5 D C 2.228 178.518 176.300 -0.018 0.000 0.978 5 D CA 1.274 55.293 54.000 0.032 0.000 0.833 5 D CB -0.438 40.373 40.800 0.019 0.000 0.961 5 D HN 0.351 nan 8.370 nan 0.000 0.470 6 A N 1.158 123.948 122.820 -0.050 0.000 1.898 6 A HA 0.012 4.334 4.320 0.003 0.000 0.216 6 A C 2.321 179.835 177.584 -0.116 0.000 1.181 6 A CA 1.940 53.927 52.037 -0.084 0.000 0.620 6 A CB -0.650 18.288 19.000 -0.103 0.000 0.819 6 A HN 0.218 nan 8.150 nan 0.000 0.442 7 A N -0.070 122.659 122.820 -0.152 0.000 1.972 7 A HA 0.156 4.478 4.320 0.003 0.000 0.219 7 A C 2.391 179.907 177.584 -0.114 0.000 1.169 7 A CA 1.907 53.834 52.037 -0.183 0.000 0.635 7 A CB -0.885 17.950 19.000 -0.276 0.000 0.810 7 A HN 1.092 nan 8.150 nan 0.000 0.446 8 A N -0.952 121.832 122.820 -0.061 0.000 2.121 8 A HA -0.107 4.215 4.320 0.003 0.000 0.218 8 A C 1.850 179.405 177.584 -0.048 0.000 1.154 8 A CA 1.326 53.343 52.037 -0.033 0.000 0.679 8 A CB -0.302 18.699 19.000 0.002 0.000 0.795 8 A HN 0.516 nan 8.150 nan 0.000 0.458 9 Q N -0.317 119.445 119.800 -0.063 0.000 2.472 9 Q HA 0.114 4.456 4.340 0.003 0.000 0.208 9 Q C 0.154 176.105 176.000 -0.081 0.000 0.958 9 Q CA 0.378 56.143 55.803 -0.063 0.000 0.932 9 Q CB -0.314 28.386 28.738 -0.064 0.000 1.007 9 Q HN 0.631 nan 8.270 nan 0.000 0.508 10 L N 3.056 124.220 121.223 -0.098 0.000 2.387 10 L HA 0.119 4.461 4.340 0.003 0.000 0.267 10 L C 0.763 177.577 176.870 -0.093 0.000 1.197 10 L CA -0.390 54.380 54.840 -0.117 0.000 1.070 10 L CB -0.317 41.652 42.059 -0.151 0.000 1.349 10 L HN 0.031 nan 8.230 nan 0.000 0.422 11 T N -1.550 112.956 114.554 -0.081 0.000 2.726 11 T HA 0.309 4.661 4.350 0.003 0.000 0.294 11 T C 1.498 176.159 174.700 -0.066 0.000 1.013 11 T CA -0.009 62.053 62.100 -0.063 0.000 0.996 11 T CB 1.589 70.425 68.868 -0.054 0.000 1.016 11 T HN 0.437 nan 8.240 nan 0.000 0.529 12 A N 0.894 123.684 122.820 -0.050 0.000 1.873 12 A HA -0.154 4.168 4.320 0.003 0.000 0.218 12 A C 2.104 179.659 177.584 -0.048 0.000 1.193 12 A CA 2.033 54.044 52.037 -0.044 0.000 0.629 12 A CB -1.152 17.830 19.000 -0.031 0.000 0.826 12 A HN 0.932 nan 8.150 nan 0.000 0.447 13 D N -0.706 119.664 120.400 -0.050 0.000 2.224 13 D HA -0.028 4.614 4.640 0.003 0.000 0.205 13 D C 2.048 178.299 176.300 -0.081 0.000 0.965 13 D CA 1.044 55.011 54.000 -0.055 0.000 0.852 13 D CB -0.153 40.616 40.800 -0.051 0.000 0.947 13 D HN 0.232 nan 8.370 nan 0.000 0.494 14 V N 1.417 121.274 119.914 -0.094 0.000 2.358 14 V HA -0.221 3.901 4.120 0.003 0.000 0.246 14 V C 2.384 178.389 176.094 -0.148 0.000 1.047 14 V CA 1.446 63.669 62.300 -0.128 0.000 1.035 14 V CB -0.254 31.490 31.823 -0.131 0.000 0.658 14 V HN 0.153 nan 8.190 nan 0.000 0.452 15 K N 0.099 120.424 120.400 -0.125 0.000 2.032 15 K HA -0.264 4.058 4.320 0.003 0.000 0.209 15 K C 2.254 178.802 176.600 -0.087 0.000 1.048 15 K CA 1.734 57.946 56.287 -0.126 0.000 0.927 15 K CB -0.241 32.201 32.500 -0.096 0.000 0.712 15 K HN 0.219 nan 8.250 nan 0.000 0.441 16 K N 1.662 122.034 120.400 -0.048 0.000 2.026 16 K HA -0.155 4.167 4.320 0.003 0.000 0.208 16 K C 1.484 178.110 176.600 0.044 0.000 1.048 16 K CA 1.880 58.168 56.287 0.002 0.000 0.929 16 K CB -0.220 32.287 32.500 0.011 0.000 0.713 16 K HN 0.036 nan 8.250 nan 0.000 0.439 17 D N 0.211 120.617 120.400 0.010 0.000 2.178 17 D HA -0.127 4.515 4.640 0.003 0.000 0.201 17 D C 1.895 178.286 176.300 0.152 0.000 0.980 17 D CA 0.892 54.951 54.000 0.097 0.000 0.842 17 D CB -0.046 40.646 40.800 -0.180 0.000 0.948 17 D HN 0.218 nan 8.370 nan 0.000 0.472 18 L N 0.310 121.487 121.223 -0.076 0.000 2.027 18 L HA -0.116 4.226 4.340 0.003 0.000 0.206 18 L C 2.641 179.522 176.870 0.018 0.000 1.074 18 L CA 1.091 55.778 54.840 -0.255 0.000 0.745 18 L CB -0.189 41.561 42.059 -0.514 0.000 0.898 18 L HN -0.053 nan 8.230 nan 0.000 0.433 19 R N -0.107 120.409 120.500 0.026 0.000 2.073 19 R HA -0.170 4.172 4.340 0.003 0.000 0.234 19 R C 1.956 178.360 176.300 0.173 0.000 1.134 19 R CA 1.682 57.852 56.100 0.116 0.000 0.952 19 R CB -0.433 29.910 30.300 0.072 0.000 0.850 19 R HN 0.355 nan 8.270 nan 0.000 0.433 20 D N 0.129 120.627 120.400 0.162 0.000 2.123 20 D HA -0.133 4.509 4.640 0.003 0.000 0.196 20 D C 2.077 178.411 176.300 0.057 0.000 0.992 20 D CA 1.926 56.028 54.000 0.169 0.000 0.833 20 D CB -0.222 40.740 40.800 0.270 0.000 0.954 20 D HN 0.241 nan 8.370 nan 0.000 0.455 21 S N -0.513 115.142 115.700 -0.075 0.000 2.387 21 S HA -0.131 4.341 4.470 0.003 0.000 0.226 21 S C 2.054 176.544 174.600 -0.185 0.000 1.026 21 S CA 0.288 58.087 58.200 -0.668 0.000 0.972 21 S CB -0.941 61.890 63.200 -0.615 0.000 0.814 21 S HN 0.510 nan 8.310 nan 0.000 0.477 22 W N 2.886 124.199 121.300 0.022 0.000 2.402 22 W HA -0.036 4.627 4.660 0.004 0.000 0.286 22 W C 2.057 178.573 176.519 -0.005 0.000 1.221 22 W CA 1.433 58.831 57.345 0.087 0.000 1.257 22 W CB -0.173 29.395 29.460 0.179 0.000 1.120 22 W HN 0.398 nan 8.180 nan 0.000 0.551 23 K N 0.373 120.765 120.400 -0.012 0.000 2.103 23 K HA -0.204 4.118 4.320 0.003 0.000 0.207 23 K C 1.682 178.173 176.600 -0.183 0.000 1.048 23 K CA 1.867 58.099 56.287 -0.091 0.000 0.930 23 K CB -0.199 32.317 32.500 0.027 0.000 0.716 23 K HN 0.058 nan 8.250 nan 0.000 0.444 24 V N 1.049 120.873 119.914 -0.150 0.000 2.341 24 V HA -0.175 3.947 4.120 0.003 0.000 0.240 24 V C 2.273 178.203 176.094 -0.273 0.000 1.035 24 V CA 0.907 63.138 62.300 -0.116 0.000 1.033 24 V CB -0.257 31.643 31.823 0.129 0.000 0.678 24 V HN 0.250 nan 8.190 nan 0.000 0.464 25 I N 1.643 121.995 120.570 -0.363 0.000 2.208 25 I HA -0.177 3.995 4.170 0.003 0.000 0.245 25 I C 2.484 178.150 176.117 -0.752 0.000 1.097 25 I CA 2.193 63.221 61.300 -0.453 0.000 1.363 25 I CB -1.869 35.896 38.000 -0.391 0.000 1.051 25 I HN 0.423 nan 8.210 nan 0.000 0.413 26 G N -0.739 107.244 108.800 -1.361 0.000 2.776 26 G HA2 -0.103 3.859 3.960 0.003 0.000 0.209 26 G HA3 -0.103 3.859 3.960 0.003 0.000 0.209 26 G C 1.721 176.155 174.900 -0.776 0.000 1.145 26 G CA 0.504 44.579 45.100 -1.708 0.000 0.791 26 G HN 0.341 nan 8.290 nan 0.000 0.530 27 S N -0.216 115.168 115.700 -0.525 0.000 2.402 27 S HA -0.039 4.433 4.470 0.003 0.000 0.229 27 S C 0.736 175.205 174.600 -0.219 0.000 1.021 27 S CA 0.906 58.929 58.200 -0.294 0.000 0.974 27 S CB 0.058 63.133 63.200 -0.209 0.000 0.800 27 S HN 0.478 nan 8.310 nan 0.000 0.484 28 D N 0.283 120.536 120.400 -0.244 0.000 2.400 28 D HA 0.275 4.917 4.640 0.003 0.000 0.272 28 D C 0.508 176.701 176.300 -0.179 0.000 1.220 28 D CA -0.258 53.644 54.000 -0.164 0.000 0.897 28 D CB 0.332 41.055 40.800 -0.128 0.000 1.134 28 D HN -0.072 nan 8.370 nan 0.000 0.507 29 K N 1.366 121.663 120.400 -0.173 0.000 2.057 29 K HA -0.143 4.179 4.320 0.003 0.000 0.207 29 K C 1.746 178.298 176.600 -0.080 0.000 1.049 29 K CA 0.884 57.078 56.287 -0.156 0.000 0.931 29 K CB 0.334 32.728 32.500 -0.176 0.000 0.714 29 K HN 0.227 nan 8.250 nan 0.000 0.440 30 K N 0.551 120.925 120.400 -0.043 0.000 2.025 30 K HA -0.120 4.202 4.320 0.003 0.000 0.207 30 K C 2.174 178.753 176.600 -0.036 0.000 1.049 30 K CA 1.650 57.927 56.287 -0.017 0.000 0.933 30 K CB -0.260 32.241 32.500 0.002 0.000 0.714 30 K HN 0.189 nan 8.250 nan 0.000 0.438 31 G N 0.364 109.132 108.800 -0.053 0.000 2.402 31 G HA2 -0.230 3.732 3.960 0.003 0.000 0.216 31 G HA3 -0.230 3.732 3.960 0.003 0.000 0.216 31 G C 1.073 175.929 174.900 -0.072 0.000 1.162 31 G CA 0.974 46.041 45.100 -0.056 0.000 0.777 31 G HN 0.427 nan 8.290 nan 0.000 0.539 32 N N 0.313 118.953 118.700 -0.100 0.000 2.270 32 N HA 0.016 4.758 4.740 0.003 0.000 0.181 32 N C 2.330 177.775 175.510 -0.107 0.000 1.016 32 N CA 0.550 53.528 53.050 -0.119 0.000 0.870 32 N CB -0.074 38.312 38.487 -0.168 0.000 0.979 32 N HN 0.322 nan 8.380 nan 0.000 0.431 33 G N 0.713 109.460 108.800 -0.089 0.000 2.404 33 G HA2 -0.174 3.788 3.960 0.003 0.000 0.215 33 G HA3 -0.174 3.788 3.960 0.003 0.000 0.215 33 G C 1.553 176.412 174.900 -0.068 0.000 1.174 33 G CA 0.461 45.517 45.100 -0.072 0.000 0.780 33 G HN 0.099 nan 8.290 nan 0.000 0.537 34 V N 1.526 121.410 119.914 -0.049 0.000 2.427 34 V HA -0.091 4.031 4.120 0.003 0.000 0.248 34 V C 3.311 179.367 176.094 -0.062 0.000 1.051 34 V CA 1.872 64.150 62.300 -0.036 0.000 1.048 34 V CB -0.678 31.139 31.823 -0.011 0.000 0.666 34 V HN 0.471 nan 8.190 nan 0.000 0.456 35 A N -0.307 122.471 122.820 -0.070 0.000 1.908 35 A HA -0.209 4.113 4.320 0.003 0.000 0.218 35 A C 2.155 179.674 177.584 -0.108 0.000 1.181 35 A CA 1.966 53.956 52.037 -0.078 0.000 0.627 35 A CB -0.594 18.360 19.000 -0.075 0.000 0.818 35 A HN 0.408 nan 8.150 nan 0.000 0.445 36 L N -0.719 120.427 121.223 -0.130 0.000 1.970 36 L HA -0.204 4.138 4.340 0.003 0.000 0.212 36 L C 2.663 179.393 176.870 -0.234 0.000 1.071 36 L CA 2.085 56.827 54.840 -0.164 0.000 0.751 36 L CB -0.580 41.387 42.059 -0.154 0.000 0.889 36 L HN 0.334 nan 8.230 nan 0.000 0.432 37 M N -1.055 118.382 119.600 -0.271 0.000 2.117 37 M HA -0.168 4.314 4.480 0.003 0.000 0.262 37 M C 2.323 178.279 176.300 -0.573 0.000 1.065 37 M CA 2.224 57.209 55.300 -0.525 0.000 1.114 37 M CB -1.932 30.448 32.600 -0.366 0.000 1.361 37 M HN 0.553 nan 8.290 nan 0.000 0.408 38 T N -2.464 111.959 114.554 -0.218 0.000 2.788 38 T HA -0.106 4.246 4.350 0.003 0.000 0.268 38 T C 1.783 176.442 174.700 -0.068 0.000 1.044 38 T CA 1.991 64.059 62.100 -0.053 0.000 1.139 38 T CB -0.914 67.958 68.868 0.006 0.000 0.867 38 T HN 0.301 nan 8.240 nan 0.000 0.454 39 T N 2.251 116.734 114.554 -0.118 0.000 2.777 39 T HA 0.050 4.402 4.350 0.003 0.000 0.266 39 T C 1.804 176.442 174.700 -0.102 0.000 1.040 39 T CA 1.229 63.276 62.100 -0.088 0.000 1.141 39 T CB -0.562 68.254 68.868 -0.087 0.000 0.868 39 T HN 0.261 nan 8.240 nan 0.000 0.444 40 L N 0.623 121.713 121.223 -0.222 0.000 2.012 40 L HA -0.046 4.296 4.340 0.003 0.000 0.210 40 L C 1.950 178.773 176.870 -0.079 0.000 1.073 40 L CA 1.849 56.556 54.840 -0.221 0.000 0.748 40 L CB -0.795 41.009 42.059 -0.426 0.000 0.891 40 L HN 0.124 nan 8.230 nan 0.000 0.431 41 F N -0.003 119.914 119.950 -0.054 0.000 2.216 41 F HA -0.090 4.439 4.527 0.003 0.000 0.300 41 F C 2.504 178.294 175.800 -0.016 0.000 1.085 41 F CA 0.772 58.748 58.000 -0.040 0.000 1.326 41 F CB -1.673 37.283 39.000 -0.073 0.000 1.027 41 F HN 0.226 nan 8.300 nan 0.000 0.497 42 A N 0.004 122.916 122.820 0.153 0.000 1.872 42 A HA -0.124 4.198 4.320 0.003 0.000 0.214 42 A C 1.910 179.533 177.584 0.065 0.000 1.187 42 A CA 1.833 53.921 52.037 0.085 0.000 0.614 42 A CB -0.743 18.284 19.000 0.045 0.000 0.826 42 A HN 0.228 nan 8.150 nan 0.000 0.442 43 D N -0.362 120.067 120.400 0.048 0.000 2.234 43 D HA 0.016 4.658 4.640 0.003 0.000 0.205 43 D C -0.221 176.114 176.300 0.058 0.000 0.962 43 D CA 0.868 54.892 54.000 0.039 0.000 0.855 43 D CB -0.185 40.624 40.800 0.016 0.000 0.951 43 D HN 0.494 nan 8.370 nan 0.000 0.500 44 N N 0.431 119.184 118.700 0.087 0.000 2.726 44 N HA 0.092 4.834 4.740 0.003 0.000 0.253 44 N C 0.625 176.235 175.510 0.168 0.000 1.530 44 N CA -0.172 52.947 53.050 0.114 0.000 0.772 44 N CB 1.242 39.796 38.487 0.112 0.000 1.220 44 N HN -0.195 nan 8.380 nan 0.000 0.508 45 Q N 0.719 120.595 119.800 0.128 0.000 2.234 45 Q HA -0.208 4.134 4.340 0.003 0.000 0.206 45 Q C 1.620 177.683 176.000 0.106 0.000 0.980 45 Q CA 1.176 57.047 55.803 0.114 0.000 0.869 45 Q CB 0.157 28.931 28.738 0.059 0.000 0.912 45 Q HN 0.700 nan 8.270 nan 0.000 0.436 46 E N 0.331 120.593 120.200 0.104 0.000 2.265 46 E HA -0.151 4.201 4.350 0.003 0.000 0.196 46 E C 1.510 178.185 176.600 0.124 0.000 0.996 46 E CA 1.673 58.122 56.400 0.082 0.000 0.832 46 E CB -0.484 29.263 29.700 0.079 0.000 0.756 46 E HN 0.366 nan 8.360 nan 0.000 0.491 47 T N -1.220 113.488 114.554 0.257 0.000 3.088 47 T HA 0.126 4.478 4.350 0.003 0.000 0.259 47 T C 2.092 177.113 174.700 0.534 0.000 1.122 47 T CA 0.253 62.634 62.100 0.468 0.000 1.095 47 T CB -0.452 68.743 68.868 0.545 0.000 0.930 47 T HN 0.140 nan 8.240 nan 0.000 0.508 48 I N 1.864 122.596 120.570 0.270 0.000 2.264 48 I HA -0.059 4.113 4.170 0.003 0.000 0.248 48 I C 2.986 179.149 176.117 0.075 0.000 1.111 48 I CA 1.301 62.622 61.300 0.036 0.000 1.382 48 I CB -0.926 36.953 38.000 -0.202 0.000 1.060 48 I HN 0.434 nan 8.210 nan 0.000 0.418 49 G N 0.394 109.182 108.800 -0.019 0.000 2.469 49 G HA2 -0.289 3.673 3.960 0.003 0.000 0.220 49 G HA3 -0.289 3.673 3.960 0.003 0.000 0.220 49 G C 1.401 176.219 174.900 -0.137 0.000 1.136 49 G CA 0.798 45.820 45.100 -0.130 0.000 0.759 49 G HN 0.331 nan 8.290 nan 0.000 0.562 50 Y N -0.568 119.734 120.300 0.003 0.000 2.421 50 Y HA 0.134 4.687 4.550 0.003 0.000 0.292 50 Y C 1.374 177.043 175.900 -0.385 0.000 1.136 50 Y CA 0.286 58.257 58.100 -0.215 0.000 1.255 50 Y CB -0.177 38.065 38.460 -0.363 0.000 0.991 50 Y HN 0.202 nan 8.280 nan 0.000 0.552 51 F N -0.482 119.531 119.950 0.105 0.000 2.819 51 F HA 0.218 4.748 4.527 0.004 0.000 0.294 51 F C 1.356 177.121 175.800 -0.057 0.000 1.166 51 F CA -0.577 57.431 58.000 0.015 0.000 1.374 51 F CB -0.178 38.843 39.000 0.035 0.000 0.956 51 F HN -0.146 nan 8.300 nan 0.000 0.509 52 K N 0.418 120.849 120.400 0.052 0.000 2.113 52 K HA -0.230 4.092 4.320 0.003 0.000 0.208 52 K C 2.209 178.819 176.600 0.016 0.000 1.047 52 K CA 1.270 57.562 56.287 0.007 0.000 0.928 52 K CB -0.128 32.360 32.500 -0.020 0.000 0.716 52 K HN 0.242 nan 8.250 nan 0.000 0.446 53 R N 1.239 121.754 120.500 0.026 0.000 2.127 53 R HA -0.096 4.246 4.340 0.003 0.000 0.238 53 R C 1.890 178.216 176.300 0.044 0.000 1.134 53 R CA 1.058 57.174 56.100 0.027 0.000 0.975 53 R CB -0.168 30.146 30.300 0.024 0.000 0.865 53 R HN 0.209 nan 8.270 nan 0.000 0.447 54 L N -0.011 121.255 121.223 0.071 0.000 2.456 54 L HA 0.034 4.376 4.340 0.003 0.000 0.224 54 L C 1.447 178.333 176.870 0.026 0.000 1.148 54 L CA 0.668 55.549 54.840 0.067 0.000 0.825 54 L CB -0.804 41.318 42.059 0.105 0.000 0.937 54 L HN 0.566 nan 8.230 nan 0.000 0.450 55 G N 0.884 109.686 108.800 0.004 0.000 2.512 55 G HA2 -0.356 3.606 3.960 0.003 0.000 0.254 55 G HA3 -0.356 3.606 3.960 0.003 0.000 0.254 55 G C -0.026 174.849 174.900 -0.042 0.000 1.199 55 G CA 0.105 45.197 45.100 -0.013 0.000 0.941 55 G HN 0.445 nan 8.290 nan 0.000 0.569 56 N N 0.891 119.570 118.700 -0.035 0.000 2.508 56 N HA 0.281 5.023 4.740 0.003 0.000 0.253 56 N C 1.896 177.376 175.510 -0.051 0.000 1.145 56 N CA 0.273 53.293 53.050 -0.050 0.000 0.973 56 N CB 0.541 39.010 38.487 -0.031 0.000 1.305 56 N HN 1.081 nan 8.380 nan 0.000 0.506 57 V N 1.206 121.056 119.914 -0.107 0.000 2.867 57 V HA -0.166 3.956 4.120 0.003 0.000 0.260 57 V C 2.090 178.173 176.094 -0.018 0.000 1.099 57 V CA 1.784 64.024 62.300 -0.100 0.000 1.122 57 V CB -0.806 30.777 31.823 -0.400 0.000 0.708 57 V HN 0.675 nan 8.190 nan 0.000 0.490 58 S N 0.179 115.860 115.700 -0.032 0.000 2.515 58 S HA -0.152 4.320 4.470 0.003 0.000 0.231 58 S C 1.816 176.423 174.600 0.011 0.000 0.987 58 S CA 1.119 59.319 58.200 0.000 0.000 0.936 58 S CB -0.552 62.641 63.200 -0.012 0.000 0.766 58 S HN 0.749 nan 8.310 nan 0.000 0.528 59 Q N 1.143 120.948 119.800 0.008 0.000 2.369 59 Q HA 0.225 4.567 4.340 0.003 0.000 0.206 59 Q C 1.756 177.770 176.000 0.022 0.000 0.963 59 Q CA 0.336 56.146 55.803 0.012 0.000 0.894 59 Q CB -0.643 28.101 28.738 0.010 0.000 0.965 59 Q HN 0.730 nan 8.270 nan 0.000 0.475 60 G N 1.576 110.398 108.800 0.036 0.000 2.622 60 G HA2 -0.473 3.489 3.960 0.003 0.000 0.307 60 G HA3 -0.473 3.489 3.960 0.003 0.000 0.307 60 G C 0.662 175.584 174.900 0.037 0.000 1.226 60 G CA 0.599 45.724 45.100 0.042 0.000 0.997 60 G HN 0.338 nan 8.290 nan 0.000 0.551 61 M N 1.326 120.941 119.600 0.026 0.000 2.260 61 M HA 0.151 4.633 4.480 0.003 0.000 0.261 61 M C 2.629 178.943 176.300 0.024 0.000 1.066 61 M CA 2.891 58.204 55.300 0.023 0.000 1.082 61 M CB -0.551 32.056 32.600 0.012 0.000 1.388 61 M HN 1.257 nan 8.290 nan 0.000 0.419 62 A N -0.348 122.485 122.820 0.021 0.000 2.167 62 A HA -0.003 4.319 4.320 0.003 0.000 0.214 62 A C 1.043 178.641 177.584 0.023 0.000 1.151 62 A CA 0.520 52.569 52.037 0.019 0.000 0.735 62 A CB -0.840 18.168 19.000 0.013 0.000 0.802 62 A HN 0.573 nan 8.150 nan 0.000 0.467 63 N N 0.771 119.490 118.700 0.030 0.000 2.420 63 N HA 0.075 4.817 4.740 0.003 0.000 0.249 63 N C -0.394 175.143 175.510 0.045 0.000 1.033 63 N CA -0.257 52.814 53.050 0.035 0.000 0.944 63 N CB 0.717 39.226 38.487 0.037 0.000 1.113 63 N HN 0.103 nan 8.380 nan 0.000 0.502 64 D N 3.410 123.834 120.400 0.040 0.000 2.123 64 D HA -0.149 4.493 4.640 0.003 0.000 0.196 64 D C 1.159 177.498 176.300 0.064 0.000 0.992 64 D CA 1.447 55.475 54.000 0.046 0.000 0.833 64 D CB 0.396 41.218 40.800 0.037 0.000 0.954 64 D HN 0.617 nan 8.370 nan 0.000 0.455 65 K N 0.036 120.477 120.400 0.068 0.000 2.057 65 K HA -0.103 4.219 4.320 0.003 0.000 0.206 65 K C 2.090 178.771 176.600 0.135 0.000 1.050 65 K CA 0.367 56.710 56.287 0.093 0.000 0.935 65 K CB -0.183 32.365 32.500 0.080 0.000 0.715 65 K HN 0.032 nan 8.250 nan 0.000 0.439 66 L N 1.589 122.885 121.223 0.120 0.000 2.046 66 L HA -0.153 4.189 4.340 0.003 0.000 0.208 66 L C 2.337 179.301 176.870 0.157 0.000 1.077 66 L CA 1.622 56.555 54.840 0.155 0.000 0.747 66 L CB -0.393 41.740 42.059 0.123 0.000 0.896 66 L HN 0.024 nan 8.230 nan 0.000 0.432 67 R N -0.690 119.873 120.500 0.105 0.000 2.083 67 R HA -0.152 4.190 4.340 0.003 0.000 0.237 67 R C 2.194 178.550 176.300 0.093 0.000 1.137 67 R CA 1.598 57.748 56.100 0.082 0.000 0.951 67 R CB -0.893 29.442 30.300 0.057 0.000 0.851 67 R HN 0.573 nan 8.270 nan 0.000 0.434 68 G N -0.791 108.072 108.800 0.104 0.000 2.418 68 G HA2 -0.350 3.612 3.960 0.003 0.000 0.217 68 G HA3 -0.350 3.612 3.960 0.003 0.000 0.217 68 G C 1.242 176.219 174.900 0.128 0.000 1.158 68 G CA 1.354 46.515 45.100 0.102 0.000 0.771 68 G HN 0.525 nan 8.290 nan 0.000 0.545 69 H N 0.956 120.085 119.070 0.099 0.000 2.321 69 H HA -0.016 4.541 4.556 0.003 0.000 0.300 69 H C 2.756 178.154 175.328 0.117 0.000 1.087 69 H CA 2.049 58.173 56.048 0.127 0.000 1.319 69 H CB -0.163 29.699 29.762 0.168 0.000 1.379 69 H HN 0.275 nan 8.280 nan 0.000 0.501 70 S N 0.003 115.705 115.700 0.004 0.000 2.370 70 S HA -0.139 4.333 4.470 0.003 0.000 0.226 70 S C 2.301 176.877 174.600 -0.040 0.000 1.033 70 S CA 1.458 59.629 58.200 -0.048 0.000 1.011 70 S CB -0.286 62.928 63.200 0.024 0.000 0.852 70 S HN 0.402 nan 8.310 nan 0.000 0.457 71 I N 1.350 121.937 120.570 0.028 0.000 2.179 71 I HA -0.197 3.975 4.170 0.003 0.000 0.242 71 I C 2.549 178.772 176.117 0.177 0.000 1.088 71 I CA 1.246 62.606 61.300 0.099 0.000 1.357 71 I CB -0.865 37.215 38.000 0.134 0.000 1.051 71 I HN 0.267 nan 8.210 nan 0.000 0.409 72 T N 1.417 116.035 114.554 0.107 0.000 2.720 72 T HA -0.213 4.139 4.350 0.003 0.000 0.268 72 T C 1.965 176.722 174.700 0.095 0.000 1.037 72 T CA 1.409 63.587 62.100 0.129 0.000 1.144 72 T CB -0.448 68.449 68.868 0.050 0.000 0.864 72 T HN 0.329 nan 8.240 nan 0.000 0.444 73 L N 0.578 121.762 121.223 -0.065 0.000 2.043 73 L HA -0.144 4.198 4.340 0.003 0.000 0.212 73 L C 2.250 179.127 176.870 0.010 0.000 1.075 73 L CA 1.539 56.356 54.840 -0.038 0.000 0.752 73 L CB -0.387 41.579 42.059 -0.156 0.000 0.891 73 L HN 0.195 nan 8.230 nan 0.000 0.432 74 M N -1.424 118.186 119.600 0.017 0.000 2.358 74 M HA -0.198 4.284 4.480 0.003 0.000 0.264 74 M C 2.070 178.331 176.300 -0.065 0.000 1.064 74 M CA 1.570 56.885 55.300 0.024 0.000 1.093 74 M CB -1.123 31.464 32.600 -0.021 0.000 1.401 74 M HN 0.339 nan 8.290 nan 0.000 0.440 75 Y N 0.092 120.410 120.300 0.029 0.000 2.457 75 Y HA 0.050 4.602 4.550 0.004 0.000 0.292 75 Y C 2.507 178.329 175.900 -0.129 0.000 1.125 75 Y CA 0.938 59.037 58.100 -0.001 0.000 1.254 75 Y CB -0.544 37.924 38.460 0.012 0.000 1.012 75 Y HN 0.249 nan 8.280 nan 0.000 0.555 76 A N -0.002 122.772 122.820 -0.077 0.000 1.897 76 A HA -0.085 4.237 4.320 0.003 0.000 0.215 76 A C 2.133 179.178 177.584 -0.898 0.000 1.181 76 A CA 1.082 52.874 52.037 -0.408 0.000 0.620 76 A CB -0.873 17.981 19.000 -0.243 0.000 0.821 76 A HN 0.423 nan 8.150 nan 0.000 0.443 77 L N -0.861 120.003 121.223 -0.599 0.000 2.012 77 L HA -0.262 4.080 4.340 0.003 0.000 0.210 77 L C 2.878 179.282 176.870 -0.777 0.000 1.073 77 L CA 1.873 56.324 54.840 -0.649 0.000 0.748 77 L CB -0.599 41.205 42.059 -0.425 0.000 0.891 77 L HN 0.487 nan 8.230 nan 0.000 0.431 78 Q N 0.827 120.272 119.800 -0.592 0.000 2.077 78 Q HA -0.266 4.076 4.340 0.003 0.000 0.206 78 Q C 1.944 177.783 176.000 -0.268 0.000 0.989 78 Q CA 2.229 57.809 55.803 -0.372 0.000 0.853 78 Q CB -0.347 28.391 28.738 0.001 0.000 0.907 78 Q HN 0.371 nan 8.270 nan 0.000 0.418 79 N N -0.571 117.989 118.700 -0.233 0.000 2.018 79 N HA -0.180 4.562 4.740 0.003 0.000 0.196 79 N C 1.426 176.901 175.510 -0.059 0.000 1.043 79 N CA 1.905 54.877 53.050 -0.130 0.000 0.856 79 N CB -0.543 37.867 38.487 -0.129 0.000 1.042 79 N HN 0.277 nan 8.380 nan 0.000 0.423 80 F N 1.272 121.085 119.950 -0.228 0.000 2.091 80 F HA -0.151 4.377 4.527 0.001 0.000 0.299 80 F C 2.330 177.949 175.800 -0.301 0.000 1.103 80 F CA 0.501 58.339 58.000 -0.271 0.000 1.228 80 F CB -1.051 37.756 39.000 -0.321 0.000 0.984 80 F HN 0.076 nan 8.300 nan 0.000 0.477 81 I N 0.141 120.582 120.570 -0.215 0.000 2.226 81 I HA -0.241 3.931 4.170 0.003 0.000 0.245 81 I C 1.936 177.966 176.117 -0.144 0.000 1.100 81 I CA 1.345 62.479 61.300 -0.277 0.000 1.374 81 I CB -1.476 36.214 38.000 -0.516 0.000 1.057 81 I HN 0.088 nan 8.210 nan 0.000 0.413 82 D N 0.662 121.002 120.400 -0.100 0.000 2.218 82 D HA -0.142 4.500 4.640 0.003 0.000 0.204 82 D C 1.962 178.246 176.300 -0.028 0.000 0.976 82 D CA 0.841 54.819 54.000 -0.035 0.000 0.853 82 D CB -0.095 40.703 40.800 -0.003 0.000 0.939 82 D HN 0.364 nan 8.370 nan 0.000 0.481 83 Q N -0.126 119.655 119.800 -0.031 0.000 2.360 83 Q HA 0.156 4.498 4.340 0.003 0.000 0.202 83 Q C 2.195 178.156 176.000 -0.065 0.000 0.915 83 Q CA -0.105 55.678 55.803 -0.033 0.000 0.943 83 Q CB 0.125 28.851 28.738 -0.021 0.000 1.064 83 Q HN 0.387 nan 8.270 nan 0.000 0.511 84 L N 0.551 121.725 121.223 -0.083 0.000 2.127 84 L HA -0.201 4.141 4.340 0.003 0.000 0.211 84 L C 1.439 178.265 176.870 -0.075 0.000 1.089 84 L CA 1.075 55.854 54.840 -0.102 0.000 0.757 84 L CB -0.273 41.714 42.059 -0.120 0.000 0.899 84 L HN 0.139 nan 8.230 nan 0.000 0.434 85 D N -0.287 120.082 120.400 -0.051 0.000 2.178 85 D HA -0.111 4.531 4.640 0.003 0.000 0.202 85 D C 0.893 177.175 176.300 -0.031 0.000 0.974 85 D CA 1.014 54.993 54.000 -0.035 0.000 0.841 85 D CB -0.109 40.679 40.800 -0.020 0.000 0.953 85 D HN 0.161 nan 8.370 nan 0.000 0.478 86 N N 0.020 118.699 118.700 -0.034 0.000 2.569 86 N HA 0.128 4.870 4.740 0.003 0.000 0.254 86 N C -2.117 173.367 175.510 -0.042 0.000 1.004 86 N CA -1.944 51.092 53.050 -0.025 0.000 0.904 86 N CB 2.092 40.572 38.487 -0.011 0.000 1.165 86 N HN -0.271 nan 8.380 nan 0.000 0.513 87 P HA -0.096 nan 4.420 nan 0.000 0.216 87 P C 0.553 177.797 177.300 -0.093 0.000 1.150 87 P CA 1.114 64.166 63.100 -0.080 0.000 0.843 87 P CB 0.553 32.237 31.700 -0.027 0.000 0.787 88 D N -0.552 119.854 120.400 0.009 0.000 2.117 88 D HA -0.141 4.501 4.640 0.003 0.000 0.197 88 D C 1.544 177.834 176.300 -0.017 0.000 0.987 88 D CA 1.143 55.175 54.000 0.053 0.000 0.829 88 D CB -0.655 40.205 40.800 0.100 0.000 0.961 88 D HN 0.148 nan 8.370 nan 0.000 0.460 89 D N 0.133 120.519 120.400 -0.023 0.000 2.123 89 D HA -0.092 4.550 4.640 0.003 0.000 0.200 89 D C 2.180 178.448 176.300 -0.054 0.000 0.976 89 D CA 0.193 54.180 54.000 -0.022 0.000 0.831 89 D CB -0.336 40.460 40.800 -0.008 0.000 0.974 89 D HN 0.121 nan 8.370 nan 0.000 0.469 90 L N 0.576 121.740 121.223 -0.098 0.000 2.042 90 L HA -0.150 4.192 4.340 0.003 0.000 0.210 90 L C 2.153 178.892 176.870 -0.218 0.000 1.076 90 L CA 1.357 56.105 54.840 -0.154 0.000 0.749 90 L CB -0.371 41.568 42.059 -0.200 0.000 0.893 90 L HN -0.127 nan 8.230 nan 0.000 0.432 91 V N -0.284 119.468 119.914 -0.271 0.000 2.358 91 V HA -0.329 3.793 4.120 0.003 0.000 0.246 91 V C 2.866 178.857 176.094 -0.172 0.000 1.047 91 V CA 1.660 63.761 62.300 -0.331 0.000 1.035 91 V CB -0.856 30.601 31.823 -0.610 0.000 0.658 91 V HN 0.877 nan 8.190 nan 0.000 0.452 92 C N 0.587 119.831 119.300 -0.094 0.000 2.435 92 C HA -0.044 4.418 4.460 0.003 0.000 0.279 92 C C 2.669 177.665 174.990 0.010 0.000 1.321 92 C CA 0.725 59.731 59.018 -0.020 0.000 1.752 92 C CB -1.509 26.237 27.740 0.010 0.000 1.959 92 C HN 0.503 nan 8.230 nan 0.000 0.500 93 V N 0.463 120.385 119.914 0.014 0.000 2.548 93 V HA -0.012 4.110 4.120 0.003 0.000 0.249 93 V C 2.346 178.533 176.094 0.154 0.000 1.055 93 V CA 2.083 64.447 62.300 0.107 0.000 1.065 93 V CB -1.238 30.671 31.823 0.144 0.000 0.681 93 V HN 0.420 nan 8.190 nan 0.000 0.462 94 V N 0.699 120.589 119.914 -0.040 0.000 2.379 94 V HA -0.170 3.952 4.120 0.003 0.000 0.245 94 V C 2.815 178.922 176.094 0.022 0.000 1.044 94 V CA 2.407 64.615 62.300 -0.154 0.000 1.036 94 V CB -0.685 30.879 31.823 -0.432 0.000 0.664 94 V HN 0.591 nan 8.190 nan 0.000 0.453 95 E N 0.077 120.271 120.200 -0.011 0.000 2.110 95 E HA -0.276 4.076 4.350 0.003 0.000 0.193 95 E C 2.213 178.862 176.600 0.081 0.000 0.988 95 E CA 1.362 57.775 56.400 0.021 0.000 0.804 95 E CB -0.116 29.583 29.700 -0.002 0.000 0.745 95 E HN 0.405 nan 8.360 nan 0.000 0.458 96 K N 1.242 121.707 120.400 0.109 0.000 2.032 96 K HA -0.197 4.125 4.320 0.003 0.000 0.209 96 K C 1.790 178.504 176.600 0.189 0.000 1.048 96 K CA 1.337 57.700 56.287 0.126 0.000 0.927 96 K CB -0.722 31.853 32.500 0.125 0.000 0.712 96 K HN 0.112 nan 8.250 nan 0.000 0.441 97 F N 0.683 120.705 119.950 0.120 0.000 2.161 97 F HA -0.093 4.436 4.527 0.003 0.000 0.300 97 F C 1.837 177.751 175.800 0.190 0.000 1.089 97 F CA 1.677 59.791 58.000 0.189 0.000 1.282 97 F CB -0.490 38.690 39.000 0.301 0.000 1.010 97 F HN 0.120 nan 8.300 nan 0.000 0.485 98 A N -0.086 122.869 122.820 0.225 0.000 1.969 98 A HA -0.077 4.245 4.320 0.003 0.000 0.218 98 A C 2.258 179.858 177.584 0.027 0.000 1.169 98 A CA 1.563 53.647 52.037 0.078 0.000 0.635 98 A CB -1.340 17.684 19.000 0.040 0.000 0.810 98 A HN 0.285 nan 8.150 nan 0.000 0.445 99 V N 1.285 121.212 119.914 0.022 0.000 2.231 99 V HA -0.372 3.750 4.120 0.003 0.000 0.250 99 V C 2.322 178.389 176.094 -0.044 0.000 1.058 99 V CA 2.426 64.722 62.300 -0.006 0.000 1.022 99 V CB -1.065 30.759 31.823 0.002 0.000 0.640 99 V HN 0.585 nan 8.190 nan 0.000 0.445 100 N N -0.588 118.056 118.700 -0.093 0.000 2.166 100 N HA -0.153 4.589 4.740 0.003 0.000 0.186 100 N C 1.712 177.064 175.510 -0.262 0.000 1.019 100 N CA 1.643 54.579 53.050 -0.190 0.000 0.856 100 N CB -0.526 37.808 38.487 -0.255 0.000 0.993 100 N HN 0.679 nan 8.380 nan 0.000 0.426 101 H N 0.259 119.214 119.070 -0.191 0.000 2.389 101 H HA 0.141 4.698 4.556 0.003 0.000 0.299 101 H C 2.032 177.298 175.328 -0.103 0.000 1.081 101 H CA 0.799 56.757 56.048 -0.151 0.000 1.345 101 H CB -0.101 29.570 29.762 -0.153 0.000 1.393 101 H HN 0.164 nan 8.280 nan 0.000 0.520 102 I N -0.126 120.452 120.570 0.014 0.000 2.252 102 I HA -0.246 3.926 4.170 0.003 0.000 0.245 102 I C 1.982 178.087 176.117 -0.020 0.000 1.102 102 I CA 1.361 62.659 61.300 -0.002 0.000 1.385 102 I CB -0.218 37.780 38.000 -0.004 0.000 1.064 102 I HN 0.261 nan 8.210 nan 0.000 0.414 103 T N 0.333 114.862 114.554 -0.042 0.000 2.833 103 T HA -0.145 4.207 4.350 0.003 0.000 0.269 103 T C 1.843 176.516 174.700 -0.045 0.000 1.054 103 T CA 1.191 63.265 62.100 -0.044 0.000 1.135 103 T CB -0.216 68.618 68.868 -0.057 0.000 0.869 103 T HN 0.316 nan 8.240 nan 0.000 0.466 104 R N 0.611 121.067 120.500 -0.075 0.000 2.310 104 R HA 0.196 4.538 4.340 0.003 0.000 0.202 104 R C 0.439 176.730 176.300 -0.015 0.000 0.933 104 R CA 0.149 56.208 56.100 -0.068 0.000 1.054 104 R CB 0.085 30.290 30.300 -0.159 0.000 0.985 104 R HN 0.258 nan 8.270 nan 0.000 0.489 105 K N 0.591 120.987 120.400 -0.007 0.000 3.251 105 K HA -0.126 4.196 4.320 0.003 0.000 0.282 105 K C -0.717 175.888 176.600 0.008 0.000 1.201 105 K CA 0.346 56.653 56.287 0.032 0.000 0.827 105 K CB -0.921 31.630 32.500 0.086 0.000 1.286 105 K HN 0.129 nan 8.250 nan 0.000 0.503 106 I N 2.080 122.619 120.570 -0.051 0.000 2.337 106 I HA 0.040 4.212 4.170 0.003 0.000 0.291 106 I C 1.443 177.580 176.117 0.034 0.000 1.046 106 I CA 0.194 61.446 61.300 -0.080 0.000 1.324 106 I CB 0.782 38.767 38.000 -0.025 0.000 1.409 106 I HN 0.190 nan 8.210 nan 0.000 0.494 107 S N 5.112 120.847 115.700 0.059 0.000 2.681 107 S HA 0.516 4.988 4.470 0.003 0.000 0.270 107 S C 1.326 175.985 174.600 0.099 0.000 1.209 107 S CA -0.098 58.144 58.200 0.069 0.000 0.988 107 S CB 1.598 64.843 63.200 0.075 0.000 1.006 107 S HN 0.670 nan 8.310 nan 0.000 0.558 108 A N 1.255 124.117 122.820 0.070 0.000 1.917 108 A HA 0.045 4.367 4.320 0.003 0.000 0.219 108 A C 2.399 180.065 177.584 0.137 0.000 1.182 108 A CA 2.148 54.236 52.037 0.084 0.000 0.633 108 A CB -1.779 17.246 19.000 0.041 0.000 0.819 108 A HN 1.380 nan 8.150 nan 0.000 0.448 109 A N -0.765 122.120 122.820 0.109 0.000 1.933 109 A HA -0.123 4.199 4.320 0.003 0.000 0.218 109 A C 1.967 179.629 177.584 0.130 0.000 1.175 109 A CA 2.048 54.150 52.037 0.108 0.000 0.628 109 A CB -0.449 18.602 19.000 0.086 0.000 0.814 109 A HN 0.565 nan 8.150 nan 0.000 0.444 110 E N -0.968 119.318 120.200 0.143 0.000 2.047 110 E HA -0.145 4.207 4.350 0.003 0.000 0.191 110 E C 1.635 178.329 176.600 0.156 0.000 0.987 110 E CA 1.277 57.765 56.400 0.147 0.000 0.799 110 E CB -0.388 29.382 29.700 0.117 0.000 0.752 110 E HN 0.554 nan 8.360 nan 0.000 0.449 111 F N 0.236 120.212 119.950 0.044 0.000 2.161 111 F HA -0.066 4.464 4.527 0.004 0.000 0.300 111 F C 2.021 177.859 175.800 0.064 0.000 1.089 111 F CA 1.769 59.803 58.000 0.057 0.000 1.282 111 F CB -0.470 38.557 39.000 0.046 0.000 1.010 111 F HN 0.149 nan 8.300 nan 0.000 0.485 112 G N -0.318 108.618 108.800 0.227 0.000 2.535 112 G HA2 -0.248 3.714 3.960 0.003 0.000 0.218 112 G HA3 -0.248 3.714 3.960 0.003 0.000 0.218 112 G C 1.613 176.545 174.900 0.054 0.000 1.122 112 G CA 0.519 45.705 45.100 0.143 0.000 0.769 112 G HN 0.335 nan 8.290 nan 0.000 0.549 113 K N -0.532 119.887 120.400 0.031 0.000 2.362 113 K HA 0.043 4.365 4.320 0.003 0.000 0.200 113 K C 2.011 178.586 176.600 -0.041 0.000 1.046 113 K CA 0.239 56.535 56.287 0.014 0.000 0.952 113 K CB -0.058 32.469 32.500 0.046 0.000 0.753 113 K HN 0.300 nan 8.250 nan 0.000 0.466 114 I N 1.996 122.496 120.570 -0.117 0.000 2.756 114 I HA -0.213 3.959 4.170 0.003 0.000 0.262 114 I C 1.071 177.141 176.117 -0.078 0.000 1.225 114 I CA 1.193 62.403 61.300 -0.151 0.000 1.472 114 I CB -0.280 37.544 38.000 -0.293 0.000 1.094 114 I HN 0.165 nan 8.210 nan 0.000 0.454 115 N N 0.014 118.700 118.700 -0.023 0.000 2.104 115 N HA -0.180 4.562 4.740 0.003 0.000 0.190 115 N C 1.956 177.467 175.510 0.001 0.000 1.024 115 N CA 1.283 54.344 53.050 0.018 0.000 0.853 115 N CB -0.495 38.023 38.487 0.053 0.000 1.008 115 N HN 0.503 nan 8.380 nan 0.000 0.424 116 G N 1.621 110.418 108.800 -0.006 0.000 2.480 116 G HA2 -0.178 3.784 3.960 0.003 0.000 0.216 116 G HA3 -0.178 3.784 3.960 0.003 0.000 0.216 116 G C -0.790 174.090 174.900 -0.032 0.000 1.200 116 G CA 0.714 45.809 45.100 -0.008 0.000 0.782 116 G HN 0.276 nan 8.290 nan 0.000 0.554 117 P HA -0.078 nan 4.420 nan 0.000 0.216 117 P C 1.889 179.126 177.300 -0.105 0.000 1.153 117 P CA 0.881 63.928 63.100 -0.089 0.000 0.858 117 P CB -0.062 31.563 31.700 -0.124 0.000 0.789 118 I N -0.619 119.886 120.570 -0.110 0.000 2.202 118 I HA -0.250 3.922 4.170 0.003 0.000 0.242 118 I C 2.486 178.527 176.117 -0.126 0.000 1.091 118 I CA 1.446 62.646 61.300 -0.167 0.000 1.368 118 I CB -0.478 37.414 38.000 -0.179 0.000 1.058 118 I HN -0.076 nan 8.210 nan 0.000 0.410 119 K N 1.548 121.919 120.400 -0.048 0.000 2.063 119 K HA -0.221 4.101 4.320 0.003 0.000 0.208 119 K C 2.103 178.697 176.600 -0.010 0.000 1.048 119 K CA 1.583 57.870 56.287 0.000 0.000 0.928 119 K CB 0.033 32.551 32.500 0.029 0.000 0.713 119 K HN 0.214 nan 8.250 nan 0.000 0.442 120 K N 0.141 120.524 120.400 -0.028 0.000 2.057 120 K HA -0.096 4.226 4.320 0.003 0.000 0.207 120 K C 2.054 178.631 176.600 -0.039 0.000 1.049 120 K CA 1.390 57.661 56.287 -0.026 0.000 0.931 120 K CB -0.062 32.419 32.500 -0.031 0.000 0.714 120 K HN -0.003 nan 8.250 nan 0.000 0.440 121 V N 2.124 121.994 119.914 -0.073 0.000 2.343 121 V HA -0.243 3.879 4.120 0.003 0.000 0.247 121 V C 2.282 178.337 176.094 -0.064 0.000 1.051 121 V CA 1.559 63.805 62.300 -0.090 0.000 1.036 121 V CB -0.438 31.301 31.823 -0.140 0.000 0.654 121 V HN 0.269 nan 8.190 nan 0.000 0.451 122 L N 0.110 121.293 121.223 -0.067 0.000 1.989 122 L HA -0.212 4.130 4.340 0.003 0.000 0.211 122 L C 2.768 179.707 176.870 0.116 0.000 1.071 122 L CA 1.842 56.697 54.840 0.026 0.000 0.749 122 L CB -0.876 41.197 42.059 0.022 0.000 0.890 122 L HN 0.371 nan 8.230 nan 0.000 0.431 123 A N -0.042 122.817 122.820 0.065 0.000 1.940 123 A HA -0.254 4.068 4.320 0.003 0.000 0.219 123 A C 2.486 180.077 177.584 0.011 0.000 1.176 123 A CA 2.095 54.160 52.037 0.046 0.000 0.631 123 A CB -0.760 18.261 19.000 0.033 0.000 0.814 123 A HN 0.563 nan 8.150 nan 0.000 0.446 124 S N -1.006 114.695 115.700 0.002 0.000 2.447 124 S HA -0.062 4.410 4.470 0.003 0.000 0.233 124 S C 1.267 175.855 174.600 -0.021 0.000 1.006 124 S CA 1.242 59.431 58.200 -0.017 0.000 0.957 124 S CB -0.084 63.100 63.200 -0.027 0.000 0.773 124 S HN 0.394 nan 8.310 nan 0.000 0.507 125 K N 1.506 121.913 120.400 0.011 0.000 2.440 125 K HA 0.296 4.618 4.320 0.003 0.000 0.206 125 K C 0.106 176.594 176.600 -0.187 0.000 1.025 125 K CA -0.175 56.113 56.287 0.001 0.000 1.135 125 K CB -0.528 32.074 32.500 0.170 0.000 0.856 125 K HN 0.458 nan 8.250 nan 0.000 0.502 126 N N 0.494 119.087 118.700 -0.178 0.000 2.818 126 N HA -0.180 4.563 4.740 0.003 0.000 0.250 126 N C -1.298 173.919 175.510 -0.488 0.000 1.108 126 N CA 0.419 53.291 53.050 -0.296 0.000 0.745 126 N CB -1.010 37.264 38.487 -0.356 0.000 1.104 126 N HN 0.063 nan 8.380 nan 0.000 0.557 127 F N 0.848 120.732 119.950 -0.111 0.000 2.402 127 F HA 0.512 5.041 4.527 0.004 0.000 0.355 127 F C 1.392 177.232 175.800 0.067 0.000 1.123 127 F CA -0.208 57.701 58.000 -0.150 0.000 1.021 127 F CB 1.433 40.250 39.000 -0.306 0.000 1.160 127 F HN -0.059 nan 8.300 nan 0.000 0.451 128 G N 1.750 110.759 108.800 0.348 0.000 2.509 128 G HA2 0.105 4.067 3.960 0.003 0.000 0.269 128 G HA3 0.105 4.067 3.960 0.003 0.000 0.269 128 G C 0.399 175.479 174.900 0.300 0.000 1.416 128 G CA -0.400 44.857 45.100 0.263 0.000 1.052 128 G HN 0.515 nan 8.290 nan 0.000 0.542 129 D N -0.560 119.948 120.400 0.180 0.000 2.149 129 D HA -0.178 4.464 4.640 0.003 0.000 0.194 129 D C 2.260 178.632 176.300 0.120 0.000 1.001 129 D CA 1.524 55.604 54.000 0.133 0.000 0.849 129 D CB 0.026 40.875 40.800 0.081 0.000 0.939 129 D HN 0.566 nan 8.370 nan 0.000 0.449 130 K N -0.213 120.237 120.400 0.084 0.000 2.103 130 K HA -0.212 4.110 4.320 0.003 0.000 0.207 130 K C 1.750 178.273 176.600 -0.127 0.000 1.048 130 K CA 1.154 57.398 56.287 -0.072 0.000 0.930 130 K CB -0.326 32.060 32.500 -0.189 0.000 0.716 130 K HN 0.242 nan 8.250 nan 0.000 0.444 131 Y N 0.625 121.033 120.300 0.180 0.000 2.243 131 Y HA 0.034 4.586 4.550 0.003 0.000 0.293 131 Y C 2.642 178.720 175.900 0.298 0.000 1.124 131 Y CA 0.995 59.241 58.100 0.244 0.000 1.159 131 Y CB -0.383 38.251 38.460 0.290 0.000 1.008 131 Y HN 0.204 nan 8.280 nan 0.000 0.527 132 A N 0.581 123.610 122.820 0.347 0.000 1.933 132 A HA -0.252 4.070 4.320 0.003 0.000 0.218 132 A C 1.870 179.585 177.584 0.219 0.000 1.175 132 A CA 2.163 54.355 52.037 0.257 0.000 0.628 132 A CB -1.010 18.089 19.000 0.166 0.000 0.814 132 A HN 0.618 nan 8.150 nan 0.000 0.444 133 N N -0.036 118.750 118.700 0.144 0.000 2.188 133 N HA -0.011 4.731 4.740 0.003 0.000 0.184 133 N C 1.916 177.459 175.510 0.055 0.000 1.018 133 N CA 0.947 54.045 53.050 0.079 0.000 0.858 133 N CB -0.233 38.274 38.487 0.033 0.000 0.989 133 N HN 0.503 nan 8.380 nan 0.000 0.426 134 A N 0.419 123.264 122.820 0.041 0.000 1.898 134 A HA -0.122 4.200 4.320 0.003 0.000 0.216 134 A C 1.627 179.145 177.584 -0.111 0.000 1.181 134 A CA 1.003 52.995 52.037 -0.074 0.000 0.620 134 A CB -0.940 17.980 19.000 -0.134 0.000 0.819 134 A HN 0.413 nan 8.150 nan 0.000 0.442 135 W N -0.240 121.069 121.300 0.014 0.000 2.402 135 W HA 0.016 4.678 4.660 0.002 0.000 0.286 135 W C 2.704 179.226 176.519 0.005 0.000 1.221 135 W CA 1.358 58.710 57.345 0.011 0.000 1.257 135 W CB -0.182 29.296 29.460 0.031 0.000 1.120 135 W HN 0.385 nan 8.180 nan 0.000 0.551 136 A N 0.222 123.165 122.820 0.205 0.000 1.972 136 A HA -0.199 4.123 4.320 0.003 0.000 0.219 136 A C 2.018 179.634 177.584 0.054 0.000 1.169 136 A CA 1.479 53.592 52.037 0.125 0.000 0.635 136 A CB -0.482 18.576 19.000 0.096 0.000 0.810 136 A HN 0.164 nan 8.150 nan 0.000 0.446 137 K N -0.905 119.495 120.400 -0.001 0.000 2.057 137 K HA -0.091 4.231 4.320 0.003 0.000 0.206 137 K C 1.929 178.469 176.600 -0.100 0.000 1.050 137 K CA 1.274 57.526 56.287 -0.058 0.000 0.935 137 K CB -0.462 31.985 32.500 -0.088 0.000 0.715 137 K HN 0.464 nan 8.250 nan 0.000 0.439 138 L N 1.145 122.288 121.223 -0.133 0.000 2.027 138 L HA -0.119 4.223 4.340 0.003 0.000 0.206 138 L C 2.093 178.896 176.870 -0.113 0.000 1.074 138 L CA 1.367 56.091 54.840 -0.193 0.000 0.745 138 L CB -0.438 41.439 42.059 -0.304 0.000 0.898 138 L HN -0.172 nan 8.230 nan 0.000 0.433 139 V N 0.333 120.268 119.914 0.035 0.000 2.469 139 V HA -0.284 3.838 4.120 0.003 0.000 0.251 139 V C 2.789 178.917 176.094 0.056 0.000 1.064 139 V CA 1.528 63.913 62.300 0.142 0.000 1.066 139 V CB -1.363 30.604 31.823 0.239 0.000 0.667 139 V HN 0.618 nan 8.190 nan 0.000 0.461 140 A N -0.263 122.558 122.820 0.002 0.000 2.015 140 A HA -0.113 4.209 4.320 0.003 0.000 0.219 140 A C 2.334 179.858 177.584 -0.100 0.000 1.163 140 A CA 1.731 53.750 52.037 -0.029 0.000 0.646 140 A CB -0.467 18.519 19.000 -0.024 0.000 0.806 140 A HN 0.380 nan 8.150 nan 0.000 0.448 141 V N -0.510 119.306 119.914 -0.163 0.000 2.358 141 V HA -0.209 3.914 4.120 0.003 0.000 0.246 141 V C 2.511 178.440 176.094 -0.276 0.000 1.047 141 V CA 1.947 64.105 62.300 -0.236 0.000 1.035 141 V CB -0.849 30.784 31.823 -0.318 0.000 0.658 141 V HN 0.366 nan 8.190 nan 0.000 0.452 142 V N -0.334 119.386 119.914 -0.324 0.000 2.358 142 V HA -0.282 3.840 4.120 0.003 0.000 0.246 142 V C 2.466 178.349 176.094 -0.352 0.000 1.047 142 V CA 1.877 63.932 62.300 -0.408 0.000 1.035 142 V CB -0.761 30.716 31.823 -0.575 0.000 0.658 142 V HN 0.560 nan 8.190 nan 0.000 0.452 143 Q N -0.016 119.645 119.800 -0.232 0.000 2.170 143 Q HA -0.154 4.188 4.340 0.003 0.000 0.203 143 Q C 2.350 178.284 176.000 -0.110 0.000 0.976 143 Q CA 1.595 57.314 55.803 -0.141 0.000 0.858 143 Q CB -0.403 28.328 28.738 -0.011 0.000 0.907 143 Q HN 0.681 nan 8.270 nan 0.000 0.433 144 A N 0.718 123.471 122.820 -0.112 0.000 2.070 144 A HA -0.032 4.290 4.320 0.003 0.000 0.220 144 A C 2.090 179.623 177.584 -0.085 0.000 1.159 144 A CA 1.438 53.424 52.037 -0.085 0.000 0.656 144 A CB -0.345 18.600 19.000 -0.092 0.000 0.800 144 A HN 0.369 nan 8.150 nan 0.000 0.453 145 A N -1.116 121.633 122.820 -0.118 0.000 2.195 145 A HA 0.504 4.826 4.320 0.003 0.000 0.210 145 A C 1.001 178.538 177.584 -0.078 0.000 1.165 145 A CA -0.147 51.833 52.037 -0.096 0.000 0.806 145 A CB -0.153 18.779 19.000 -0.113 0.000 0.847 145 A HN 0.414 nan 8.150 nan 0.000 0.482 146 L N 0.000 121.167 121.223 -0.094 0.000 2.949 146 L HA 0.000 4.342 4.340 0.003 0.000 0.249 146 L CA 0.000 54.800 54.840 -0.068 0.000 0.813 146 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502