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 1nwi_1_C 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 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.217 58.200 0.028 0.000 1.107 2 S CB 0.000 63.236 63.200 0.060 0.000 0.593 3 V N 5.780 125.679 119.914 -0.025 0.000 2.626 3 V HA 0.007 4.127 4.120 0.000 0.000 0.252 3 V C 1.443 177.464 176.094 -0.123 0.000 1.067 3 V CA 1.833 64.068 62.300 -0.109 0.000 1.081 3 V CB -0.752 30.963 31.823 -0.181 0.000 0.686 3 V HN 0.935 nan 8.190 nan 0.000 0.468 4 Y N 0.764 121.028 120.300 -0.059 0.000 2.263 4 Y HA -0.085 4.466 4.550 0.000 0.000 0.292 4 Y C 2.482 178.350 175.900 -0.054 0.000 1.130 4 Y CA 1.888 59.955 58.100 -0.056 0.000 1.179 4 Y CB -0.222 38.212 38.460 -0.044 0.000 0.998 4 Y HN 0.373 nan 8.280 nan 0.000 0.532 5 D N -0.640 119.828 120.400 0.114 0.000 2.144 5 D HA -0.125 4.515 4.640 0.000 0.000 0.200 5 D C 2.217 178.522 176.300 0.009 0.000 0.978 5 D CA 1.250 55.280 54.000 0.049 0.000 0.833 5 D CB -0.325 40.492 40.800 0.028 0.000 0.961 5 D HN 0.342 nan 8.370 nan 0.000 0.470 6 A N 1.219 124.029 122.820 -0.017 0.000 1.930 6 A HA 0.013 4.334 4.320 0.000 0.000 0.217 6 A C 2.310 179.854 177.584 -0.066 0.000 1.175 6 A CA 1.764 53.773 52.037 -0.047 0.000 0.627 6 A CB -0.501 18.456 19.000 -0.072 0.000 0.815 6 A HN 0.221 nan 8.150 nan 0.000 0.443 7 A N -0.245 122.530 122.820 -0.076 0.000 2.067 7 A HA 0.237 4.558 4.320 0.000 0.000 0.219 7 A C 2.308 179.863 177.584 -0.048 0.000 1.158 7 A CA 1.627 53.608 52.037 -0.093 0.000 0.661 7 A CB -0.716 18.212 19.000 -0.120 0.000 0.801 7 A HN 1.002 nan 8.150 nan 0.000 0.452 8 A N -1.025 121.788 122.820 -0.012 0.000 2.121 8 A HA -0.093 4.227 4.320 0.000 0.000 0.218 8 A C 1.941 179.510 177.584 -0.026 0.000 1.154 8 A CA 1.192 53.225 52.037 -0.007 0.000 0.679 8 A CB -0.285 18.720 19.000 0.008 0.000 0.795 8 A HN 0.495 nan 8.150 nan 0.000 0.458 9 Q N -0.262 119.516 119.800 -0.037 0.000 2.369 9 Q HA 0.051 4.391 4.340 0.000 0.000 0.206 9 Q C 0.398 176.364 176.000 -0.056 0.000 0.963 9 Q CA 0.471 56.249 55.803 -0.042 0.000 0.894 9 Q CB -0.322 28.391 28.738 -0.043 0.000 0.965 9 Q HN 0.643 nan 8.270 nan 0.000 0.475 10 L N 3.280 124.460 121.223 -0.071 0.000 2.382 10 L HA 0.059 4.400 4.340 0.000 0.000 0.259 10 L C 0.764 177.592 176.870 -0.069 0.000 1.291 10 L CA -0.352 54.435 54.840 -0.089 0.000 1.176 10 L CB -0.807 41.183 42.059 -0.115 0.000 1.373 10 L HN 0.059 nan 8.230 nan 0.000 0.426 11 T N -2.255 112.263 114.554 -0.059 0.000 2.726 11 T HA 0.277 4.627 4.350 0.000 0.000 0.294 11 T C 1.503 176.174 174.700 -0.048 0.000 1.013 11 T CA -0.081 61.991 62.100 -0.046 0.000 0.996 11 T CB 1.603 70.448 68.868 -0.039 0.000 1.016 11 T HN 0.397 nan 8.240 nan 0.000 0.529 12 A N 0.785 123.583 122.820 -0.036 0.000 1.948 12 A HA -0.133 4.188 4.320 0.000 0.000 0.220 12 A C 2.058 179.622 177.584 -0.033 0.000 1.177 12 A CA 1.859 53.877 52.037 -0.031 0.000 0.636 12 A CB -1.000 17.987 19.000 -0.021 0.000 0.815 12 A HN 0.921 nan 8.150 nan 0.000 0.449 13 D N -0.262 120.116 120.400 -0.036 0.000 2.117 13 D HA -0.087 4.553 4.640 0.000 0.000 0.198 13 D C 2.103 178.370 176.300 -0.056 0.000 0.982 13 D CA 1.494 55.470 54.000 -0.040 0.000 0.828 13 D CB -0.505 40.269 40.800 -0.042 0.000 0.967 13 D HN 0.259 nan 8.370 nan 0.000 0.464 14 V N 1.479 121.351 119.914 -0.069 0.000 2.343 14 V HA -0.224 3.896 4.120 0.000 0.000 0.247 14 V C 2.331 178.358 176.094 -0.112 0.000 1.051 14 V CA 1.528 63.772 62.300 -0.094 0.000 1.036 14 V CB -0.402 31.361 31.823 -0.100 0.000 0.654 14 V HN 0.162 nan 8.190 nan 0.000 0.451 15 K N 0.202 120.543 120.400 -0.098 0.000 2.148 15 K HA -0.213 4.107 4.320 0.000 0.000 0.204 15 K C 2.204 178.769 176.600 -0.059 0.000 1.050 15 K CA 1.332 57.557 56.287 -0.104 0.000 0.942 15 K CB -0.160 32.291 32.500 -0.082 0.000 0.724 15 K HN 0.273 nan 8.250 nan 0.000 0.446 16 K N 1.764 122.148 120.400 -0.026 0.000 2.057 16 K HA -0.138 4.182 4.320 0.000 0.000 0.206 16 K C 1.385 178.029 176.600 0.074 0.000 1.050 16 K CA 1.757 58.058 56.287 0.023 0.000 0.935 16 K CB -0.139 32.374 32.500 0.021 0.000 0.715 16 K HN -0.008 nan 8.250 nan 0.000 0.439 17 D N 0.279 120.707 120.400 0.047 0.000 2.178 17 D HA -0.101 4.539 4.640 0.000 0.000 0.202 17 D C 1.914 178.340 176.300 0.210 0.000 0.974 17 D CA 0.935 55.027 54.000 0.153 0.000 0.841 17 D CB 0.021 40.784 40.800 -0.060 0.000 0.953 17 D HN 0.226 nan 8.370 nan 0.000 0.478 18 L N 0.391 121.598 121.223 -0.027 0.000 2.027 18 L HA -0.095 4.246 4.340 0.000 0.000 0.206 18 L C 2.651 179.539 176.870 0.030 0.000 1.074 18 L CA 1.006 55.721 54.840 -0.208 0.000 0.745 18 L CB -0.205 41.566 42.059 -0.481 0.000 0.898 18 L HN -0.080 nan 8.230 nan 0.000 0.433 19 R N -0.032 120.499 120.500 0.052 0.000 2.073 19 R HA -0.154 4.186 4.340 0.000 0.000 0.234 19 R C 1.955 178.371 176.300 0.193 0.000 1.134 19 R CA 1.577 57.759 56.100 0.137 0.000 0.952 19 R CB -0.464 29.888 30.300 0.087 0.000 0.850 19 R HN 0.376 nan 8.270 nan 0.000 0.433 20 D N 0.416 120.935 120.400 0.199 0.000 2.104 20 D HA -0.147 4.493 4.640 0.000 0.000 0.194 20 D C 2.094 178.480 176.300 0.143 0.000 0.994 20 D CA 2.023 56.160 54.000 0.229 0.000 0.830 20 D CB -0.288 40.724 40.800 0.353 0.000 0.959 20 D HN 0.241 nan 8.370 nan 0.000 0.452 21 S N -0.214 115.516 115.700 0.050 0.000 2.368 21 S HA -0.151 4.319 4.470 0.000 0.000 0.224 21 S C 2.058 176.568 174.600 -0.149 0.000 1.029 21 S CA 0.476 58.380 58.200 -0.494 0.000 0.988 21 S CB -1.015 62.047 63.200 -0.231 0.000 0.838 21 S HN 0.521 nan 8.310 nan 0.000 0.462 22 W N 2.998 124.325 121.300 0.046 0.000 2.374 22 W HA -0.061 4.599 4.660 0.000 0.000 0.288 22 W C 2.104 178.616 176.519 -0.012 0.000 1.218 22 W CA 1.518 58.921 57.345 0.096 0.000 1.245 22 W CB -0.181 29.376 29.460 0.162 0.000 1.126 22 W HN 0.415 nan 8.180 nan 0.000 0.545 23 K N 0.450 120.828 120.400 -0.038 0.000 2.211 23 K HA -0.190 4.130 4.320 0.000 0.000 0.204 23 K C 1.566 178.034 176.600 -0.219 0.000 1.047 23 K CA 1.688 57.903 56.287 -0.120 0.000 0.935 23 K CB -0.120 32.389 32.500 0.015 0.000 0.728 23 K HN 0.085 nan 8.250 nan 0.000 0.452 24 V N 1.695 121.472 119.914 -0.228 0.000 2.391 24 V HA -0.132 3.988 4.120 0.000 0.000 0.237 24 V C 2.164 178.058 176.094 -0.334 0.000 1.046 24 V CA 1.322 63.499 62.300 -0.204 0.000 1.053 24 V CB -0.292 31.497 31.823 -0.056 0.000 0.704 24 V HN 0.440 nan 8.190 nan 0.000 0.475 25 I N -0.077 120.238 120.570 -0.425 0.000 2.567 25 I HA 0.006 4.176 4.170 0.000 0.000 0.257 25 I C 1.973 177.662 176.117 -0.713 0.000 1.184 25 I CA 1.798 62.822 61.300 -0.460 0.000 1.451 25 I CB -0.828 36.928 38.000 -0.406 0.000 1.089 25 I HN 0.278 nan 8.210 nan 0.000 0.441 26 G N 1.128 109.230 108.800 -1.164 0.000 2.880 26 G HA2 -0.075 3.886 3.960 0.000 0.000 0.209 26 G HA3 -0.075 3.886 3.960 0.000 0.000 0.209 26 G C 1.642 176.086 174.900 -0.760 0.000 1.157 26 G CA 0.570 44.721 45.100 -1.582 0.000 0.779 26 G HN 0.569 nan 8.290 nan 0.000 0.539 27 S N -0.617 114.774 115.700 -0.515 0.000 2.481 27 S HA -0.001 4.469 4.470 0.000 0.000 0.231 27 S C 0.643 175.107 174.600 -0.226 0.000 0.996 27 S CA 0.849 58.871 58.200 -0.297 0.000 0.942 27 S CB 0.248 63.321 63.200 -0.212 0.000 0.768 27 S HN 0.171 nan 8.310 nan 0.000 0.520 28 D N 0.448 120.696 120.400 -0.254 0.000 2.468 28 D HA 0.352 4.992 4.640 0.000 0.000 0.272 28 D C 0.538 176.722 176.300 -0.193 0.000 1.221 28 D CA -0.432 53.462 54.000 -0.177 0.000 0.860 28 D CB 0.710 41.427 40.800 -0.138 0.000 1.190 28 D HN 0.057 nan 8.370 nan 0.000 0.509 29 K N 1.073 121.358 120.400 -0.193 0.000 2.097 29 K HA -0.150 4.171 4.320 0.000 0.000 0.206 29 K C 1.718 178.260 176.600 -0.097 0.000 1.049 29 K CA 0.852 57.033 56.287 -0.176 0.000 0.933 29 K CB 0.364 32.738 32.500 -0.211 0.000 0.717 29 K HN 0.206 nan 8.250 nan 0.000 0.442 30 K N 0.645 121.010 120.400 -0.058 0.000 2.031 30 K HA -0.104 4.216 4.320 0.000 0.000 0.205 30 K C 2.223 178.793 176.600 -0.049 0.000 1.049 30 K CA 1.471 57.740 56.287 -0.030 0.000 0.939 30 K CB -0.268 32.228 32.500 -0.007 0.000 0.717 30 K HN 0.182 nan 8.250 nan 0.000 0.438 31 G N 1.090 109.852 108.800 -0.064 0.000 2.433 31 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 31 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 31 G C 1.319 176.167 174.900 -0.086 0.000 1.186 31 G CA 0.876 45.936 45.100 -0.067 0.000 0.779 31 G HN 0.308 nan 8.290 nan 0.000 0.543 32 N N 1.126 119.756 118.700 -0.117 0.000 2.354 32 N HA -0.049 4.692 4.740 0.000 0.000 0.179 32 N C 2.313 177.745 175.510 -0.130 0.000 1.021 32 N CA 1.036 54.003 53.050 -0.138 0.000 0.887 32 N CB -0.428 37.946 38.487 -0.189 0.000 0.974 32 N HN 0.330 nan 8.380 nan 0.000 0.437 33 G N 0.885 109.618 108.800 -0.112 0.000 2.402 33 G HA2 -0.149 3.812 3.960 0.000 0.000 0.216 33 G HA3 -0.149 3.812 3.960 0.000 0.000 0.216 33 G C 1.669 176.509 174.900 -0.099 0.000 1.162 33 G CA 0.509 45.547 45.100 -0.102 0.000 0.777 33 G HN 0.169 nan 8.290 nan 0.000 0.539 34 V N 1.460 121.331 119.914 -0.073 0.000 2.427 34 V HA -0.065 4.055 4.120 0.000 0.000 0.248 34 V C 3.277 179.326 176.094 -0.074 0.000 1.051 34 V CA 1.771 64.039 62.300 -0.053 0.000 1.048 34 V CB -0.638 31.170 31.823 -0.024 0.000 0.666 34 V HN 0.467 nan 8.190 nan 0.000 0.456 35 A N -0.107 122.661 122.820 -0.086 0.000 1.877 35 A HA -0.169 4.151 4.320 0.000 0.000 0.216 35 A C 2.238 179.746 177.584 -0.127 0.000 1.186 35 A CA 1.783 53.764 52.037 -0.093 0.000 0.620 35 A CB -0.535 18.408 19.000 -0.095 0.000 0.822 35 A HN 0.477 nan 8.150 nan 0.000 0.443 36 L N -1.118 120.013 121.223 -0.153 0.000 2.012 36 L HA -0.238 4.102 4.340 0.000 0.000 0.210 36 L C 2.895 179.610 176.870 -0.259 0.000 1.073 36 L CA 1.374 56.101 54.840 -0.189 0.000 0.748 36 L CB -0.448 41.500 42.059 -0.185 0.000 0.891 36 L HN 0.354 nan 8.230 nan 0.000 0.431 37 M N -0.537 118.888 119.600 -0.293 0.000 2.086 37 M HA -0.147 4.333 4.480 0.000 0.000 0.261 37 M C 2.581 178.484 176.300 -0.662 0.000 1.067 37 M CA 2.378 57.352 55.300 -0.544 0.000 1.116 37 M CB -1.674 30.707 32.600 -0.364 0.000 1.348 37 M HN 0.437 nan 8.290 nan 0.000 0.407 38 T N -2.862 111.551 114.554 -0.234 0.000 2.867 38 T HA -0.085 4.265 4.350 0.000 0.000 0.268 38 T C 1.779 176.441 174.700 -0.064 0.000 1.057 38 T CA 1.860 63.943 62.100 -0.028 0.000 1.136 38 T CB -0.828 68.058 68.868 0.031 0.000 0.874 38 T HN 0.278 nan 8.240 nan 0.000 0.466 39 T N 2.038 116.513 114.554 -0.131 0.000 2.857 39 T HA 0.103 4.454 4.350 0.000 0.000 0.266 39 T C 1.755 176.387 174.700 -0.113 0.000 1.048 39 T CA 1.025 63.068 62.100 -0.095 0.000 1.139 39 T CB -0.446 68.361 68.868 -0.102 0.000 0.874 39 T HN 0.260 nan 8.240 nan 0.000 0.455 40 L N 0.701 121.779 121.223 -0.243 0.000 2.017 40 L HA 0.011 4.351 4.340 0.000 0.000 0.208 40 L C 1.832 178.641 176.870 -0.102 0.000 1.073 40 L CA 1.843 56.540 54.840 -0.239 0.000 0.745 40 L CB -0.832 40.972 42.059 -0.425 0.000 0.894 40 L HN 0.130 nan 8.230 nan 0.000 0.432 41 F N 0.072 120.015 119.950 -0.013 0.000 2.234 41 F HA -0.041 4.486 4.527 0.000 0.000 0.299 41 F C 2.526 178.334 175.800 0.012 0.000 1.087 41 F CA 0.799 58.803 58.000 0.007 0.000 1.340 41 F CB -1.660 37.328 39.000 -0.020 0.000 1.031 41 F HN 0.213 nan 8.300 nan 0.000 0.500 42 A N 0.022 122.941 122.820 0.164 0.000 1.872 42 A HA -0.127 4.193 4.320 0.000 0.000 0.214 42 A C 2.003 179.629 177.584 0.070 0.000 1.187 42 A CA 1.873 53.968 52.037 0.096 0.000 0.614 42 A CB -0.698 18.336 19.000 0.055 0.000 0.826 42 A HN 0.251 nan 8.150 nan 0.000 0.442 43 D N -0.175 120.255 120.400 0.049 0.000 2.162 43 D HA -0.020 4.620 4.640 0.000 0.000 0.203 43 D C -0.156 176.179 176.300 0.060 0.000 0.967 43 D CA 0.893 54.917 54.000 0.040 0.000 0.840 43 D CB -0.298 40.512 40.800 0.016 0.000 0.972 43 D HN 0.450 nan 8.370 nan 0.000 0.482 44 N N 0.803 119.553 118.700 0.084 0.000 2.904 44 N HA 0.094 4.834 4.740 0.000 0.000 0.257 44 N C 0.546 176.157 175.510 0.170 0.000 1.363 44 N CA -0.100 53.018 53.050 0.113 0.000 0.856 44 N CB 1.455 40.011 38.487 0.115 0.000 1.166 44 N HN -0.044 nan 8.380 nan 0.000 0.499 45 Q N 1.155 121.038 119.800 0.139 0.000 2.297 45 Q HA -0.194 4.147 4.340 0.000 0.000 0.208 45 Q C 1.542 177.622 176.000 0.133 0.000 0.981 45 Q CA 1.182 57.069 55.803 0.141 0.000 0.876 45 Q CB 0.289 29.077 28.738 0.083 0.000 0.921 45 Q HN 0.574 nan 8.270 nan 0.000 0.446 46 E N -0.288 119.984 120.200 0.121 0.000 2.347 46 E HA -0.137 4.213 4.350 0.000 0.000 0.196 46 E C 1.452 178.129 176.600 0.128 0.000 1.008 46 E CA 1.524 57.978 56.400 0.089 0.000 0.852 46 E CB -0.324 29.420 29.700 0.073 0.000 0.783 46 E HN 0.402 nan 8.360 nan 0.000 0.505 47 T N -1.119 113.599 114.554 0.273 0.000 3.088 47 T HA 0.123 4.473 4.350 0.000 0.000 0.259 47 T C 2.077 177.110 174.700 0.555 0.000 1.122 47 T CA 0.208 62.593 62.100 0.476 0.000 1.095 47 T CB -0.486 68.719 68.868 0.561 0.000 0.930 47 T HN 0.131 nan 8.240 nan 0.000 0.508 48 I N 1.822 122.619 120.570 0.379 0.000 2.423 48 I HA -0.059 4.111 4.170 0.000 0.000 0.254 48 I C 2.919 179.117 176.117 0.136 0.000 1.151 48 I CA 1.216 62.652 61.300 0.226 0.000 1.421 48 I CB -0.813 37.162 38.000 -0.041 0.000 1.079 48 I HN 0.440 nan 8.210 nan 0.000 0.431 49 G N 0.258 109.056 108.800 -0.003 0.000 2.450 49 G HA2 -0.268 3.692 3.960 0.000 0.000 0.220 49 G HA3 -0.268 3.692 3.960 0.000 0.000 0.220 49 G C 1.378 176.171 174.900 -0.178 0.000 1.130 49 G CA 0.630 45.643 45.100 -0.144 0.000 0.760 49 G HN 0.317 nan 8.290 nan 0.000 0.557 50 Y N -0.375 119.868 120.300 -0.095 0.000 2.373 50 Y HA 0.148 4.698 4.550 0.000 0.000 0.293 50 Y C 1.438 177.055 175.900 -0.471 0.000 1.129 50 Y CA 0.272 58.167 58.100 -0.341 0.000 1.226 50 Y CB -0.183 37.938 38.460 -0.566 0.000 1.000 50 Y HN 0.195 nan 8.280 nan 0.000 0.549 51 F N 0.774 120.807 119.950 0.139 0.000 2.730 51 F HA 0.188 4.715 4.527 0.000 0.000 0.295 51 F C 1.658 177.437 175.800 -0.035 0.000 1.143 51 F CA -0.733 57.290 58.000 0.039 0.000 1.367 51 F CB -0.427 38.621 39.000 0.080 0.000 0.970 51 F HN 0.000 nan 8.300 nan 0.000 0.514 52 K N 0.658 121.094 120.400 0.061 0.000 2.160 52 K HA -0.264 4.056 4.320 0.000 0.000 0.206 52 K C 2.049 178.660 176.600 0.018 0.000 1.047 52 K CA 1.500 57.794 56.287 0.013 0.000 0.930 52 K CB -0.455 32.033 32.500 -0.019 0.000 0.720 52 K HN 0.326 nan 8.250 nan 0.000 0.450 53 R N 1.396 121.912 120.500 0.027 0.000 2.120 53 R HA -0.035 4.305 4.340 0.000 0.000 0.234 53 R C 2.249 178.570 176.300 0.035 0.000 1.123 53 R CA 0.994 57.108 56.100 0.023 0.000 0.975 53 R CB -0.236 30.075 30.300 0.018 0.000 0.866 53 R HN 0.286 nan 8.270 nan 0.000 0.446 54 L N -0.065 121.194 121.223 0.060 0.000 2.465 54 L HA 0.054 4.395 4.340 0.000 0.000 0.224 54 L C 1.457 178.337 176.870 0.017 0.000 1.145 54 L CA 0.611 55.483 54.840 0.053 0.000 0.834 54 L CB -0.654 41.453 42.059 0.081 0.000 0.944 54 L HN 0.569 nan 8.230 nan 0.000 0.451 55 G N 0.694 109.494 108.800 -0.001 0.000 2.498 55 G HA2 -0.340 3.621 3.960 0.000 0.000 0.245 55 G HA3 -0.340 3.621 3.960 0.000 0.000 0.245 55 G C -0.057 174.813 174.900 -0.050 0.000 1.204 55 G CA 0.025 45.114 45.100 -0.019 0.000 0.933 55 G HN 0.304 nan 8.290 nan 0.000 0.574 56 N N 1.439 120.112 118.700 -0.044 0.000 2.466 56 N HA 0.286 5.026 4.740 0.000 0.000 0.263 56 N C 1.800 177.265 175.510 -0.076 0.000 1.178 56 N CA 0.773 53.786 53.050 -0.061 0.000 0.983 56 N CB 0.650 39.115 38.487 -0.038 0.000 1.331 56 N HN 1.415 nan 8.380 nan 0.000 0.500 57 V N 1.266 121.089 119.914 -0.152 0.000 3.241 57 V HA -0.116 4.005 4.120 0.000 0.000 0.269 57 V C 1.844 177.888 176.094 -0.083 0.000 1.151 57 V CA 1.616 63.808 62.300 -0.180 0.000 1.158 57 V CB -1.125 30.346 31.823 -0.587 0.000 0.764 57 V HN 0.607 nan 8.190 nan 0.000 0.508 58 S N 0.114 115.771 115.700 -0.071 0.000 2.481 58 S HA -0.158 4.312 4.470 0.000 0.000 0.231 58 S C 1.811 176.411 174.600 0.000 0.000 0.996 58 S CA 1.195 59.381 58.200 -0.023 0.000 0.942 58 S CB -0.537 62.647 63.200 -0.027 0.000 0.768 58 S HN 0.749 nan 8.310 nan 0.000 0.520 59 Q N 0.977 120.775 119.800 -0.003 0.000 2.435 59 Q HA 0.236 4.576 4.340 0.000 0.000 0.207 59 Q C 1.733 177.745 176.000 0.019 0.000 0.956 59 Q CA 0.236 56.042 55.803 0.006 0.000 0.917 59 Q CB -0.485 28.255 28.738 0.003 0.000 0.997 59 Q HN 0.728 nan 8.270 nan 0.000 0.497 60 G N 1.734 110.555 108.800 0.035 0.000 2.651 60 G HA2 -0.488 3.472 3.960 0.000 0.000 0.315 60 G HA3 -0.488 3.472 3.960 0.000 0.000 0.315 60 G C 0.712 175.636 174.900 0.040 0.000 1.258 60 G CA 0.718 45.848 45.100 0.050 0.000 1.002 60 G HN 0.355 nan 8.290 nan 0.000 0.551 61 M N 1.096 120.712 119.600 0.027 0.000 2.108 61 M HA -0.023 4.457 4.480 0.000 0.000 0.257 61 M C 2.792 179.105 176.300 0.021 0.000 1.071 61 M CA 3.279 58.591 55.300 0.020 0.000 1.093 61 M CB -0.892 31.713 32.600 0.009 0.000 1.345 61 M HN 1.411 nan 8.290 nan 0.000 0.403 62 A N -0.182 122.648 122.820 0.018 0.000 1.972 62 A HA -0.136 4.185 4.320 0.000 0.000 0.219 62 A C 1.359 178.954 177.584 0.019 0.000 1.169 62 A CA 1.270 53.316 52.037 0.015 0.000 0.635 62 A CB -1.045 17.962 19.000 0.011 0.000 0.810 62 A HN 0.658 nan 8.150 nan 0.000 0.446 63 N N 0.990 119.704 118.700 0.024 0.000 2.427 63 N HA -0.034 4.706 4.740 0.000 0.000 0.269 63 N C -0.212 175.320 175.510 0.037 0.000 1.235 63 N CA 0.133 53.199 53.050 0.027 0.000 0.934 63 N CB 0.382 38.886 38.487 0.029 0.000 1.121 63 N HN 0.257 nan 8.380 nan 0.000 0.480 64 D N 3.855 124.275 120.400 0.033 0.000 2.104 64 D HA -0.169 4.471 4.640 0.000 0.000 0.194 64 D C 1.254 177.587 176.300 0.055 0.000 0.994 64 D CA 1.421 55.444 54.000 0.038 0.000 0.830 64 D CB 0.372 41.191 40.800 0.030 0.000 0.959 64 D HN 0.615 nan 8.370 nan 0.000 0.452 65 K N 0.155 120.589 120.400 0.057 0.000 2.057 65 K HA -0.124 4.197 4.320 0.000 0.000 0.207 65 K C 2.158 178.827 176.600 0.115 0.000 1.049 65 K CA 0.406 56.739 56.287 0.077 0.000 0.931 65 K CB -0.216 32.322 32.500 0.063 0.000 0.714 65 K HN 0.038 nan 8.250 nan 0.000 0.440 66 L N 1.585 122.871 121.223 0.105 0.000 2.056 66 L HA -0.134 4.206 4.340 0.000 0.000 0.207 66 L C 2.382 179.336 176.870 0.140 0.000 1.078 66 L CA 1.575 56.501 54.840 0.143 0.000 0.749 66 L CB -0.372 41.755 42.059 0.115 0.000 0.901 66 L HN 0.024 nan 8.230 nan 0.000 0.433 67 R N -0.787 119.768 120.500 0.092 0.000 2.081 67 R HA -0.109 4.232 4.340 0.000 0.000 0.235 67 R C 2.172 178.520 176.300 0.079 0.000 1.131 67 R CA 1.334 57.475 56.100 0.068 0.000 0.960 67 R CB -0.719 29.610 30.300 0.048 0.000 0.856 67 R HN 0.533 nan 8.270 nan 0.000 0.436 68 G N -0.567 108.291 108.800 0.097 0.000 2.418 68 G HA2 -0.343 3.618 3.960 0.000 0.000 0.217 68 G HA3 -0.343 3.618 3.960 0.000 0.000 0.217 68 G C 1.261 176.241 174.900 0.133 0.000 1.158 68 G CA 1.263 46.424 45.100 0.102 0.000 0.771 68 G HN 0.514 nan 8.290 nan 0.000 0.545 69 H N 0.850 119.970 119.070 0.084 0.000 2.357 69 H HA 0.042 4.598 4.556 0.000 0.000 0.301 69 H C 2.670 178.057 175.328 0.098 0.000 1.082 69 H CA 1.874 57.986 56.048 0.106 0.000 1.342 69 H CB -0.114 29.725 29.762 0.128 0.000 1.389 69 H HN 0.265 nan 8.280 nan 0.000 0.511 70 S N -0.067 115.586 115.700 -0.077 0.000 2.368 70 S HA -0.094 4.376 4.470 0.000 0.000 0.225 70 S C 2.269 176.820 174.600 -0.081 0.000 1.030 70 S CA 1.345 59.462 58.200 -0.138 0.000 0.999 70 S CB -0.190 62.988 63.200 -0.038 0.000 0.844 70 S HN 0.420 nan 8.310 nan 0.000 0.459 71 I N 1.336 121.911 120.570 0.008 0.000 2.252 71 I HA -0.159 4.012 4.170 0.000 0.000 0.245 71 I C 2.415 178.644 176.117 0.188 0.000 1.102 71 I CA 1.123 62.478 61.300 0.090 0.000 1.385 71 I CB -0.763 37.314 38.000 0.129 0.000 1.064 71 I HN 0.272 nan 8.210 nan 0.000 0.414 72 T N 1.459 116.089 114.554 0.127 0.000 2.821 72 T HA -0.168 4.182 4.350 0.000 0.000 0.267 72 T C 1.979 176.755 174.700 0.125 0.000 1.046 72 T CA 1.084 63.283 62.100 0.165 0.000 1.139 72 T CB -0.353 68.580 68.868 0.109 0.000 0.871 72 T HN 0.323 nan 8.240 nan 0.000 0.454 73 L N 0.573 121.771 121.223 -0.043 0.000 2.043 73 L HA -0.143 4.198 4.340 0.000 0.000 0.212 73 L C 2.292 179.162 176.870 0.000 0.000 1.075 73 L CA 1.486 56.296 54.840 -0.050 0.000 0.752 73 L CB -0.352 41.576 42.059 -0.218 0.000 0.891 73 L HN 0.188 nan 8.230 nan 0.000 0.432 74 M N -1.248 118.350 119.600 -0.003 0.000 2.279 74 M HA -0.218 4.262 4.480 0.000 0.000 0.264 74 M C 2.122 178.380 176.300 -0.069 0.000 1.062 74 M CA 1.608 56.912 55.300 0.007 0.000 1.099 74 M CB -1.230 31.343 32.600 -0.047 0.000 1.394 74 M HN 0.317 nan 8.290 nan 0.000 0.426 75 Y N 0.094 120.412 120.300 0.030 0.000 2.509 75 Y HA 0.018 4.569 4.550 0.001 0.000 0.293 75 Y C 2.443 178.260 175.900 -0.137 0.000 1.133 75 Y CA 0.994 59.093 58.100 -0.002 0.000 1.283 75 Y CB -0.637 37.830 38.460 0.011 0.000 1.001 75 Y HN 0.254 nan 8.280 nan 0.000 0.555 76 A N -0.351 122.401 122.820 -0.113 0.000 1.898 76 A HA -0.043 4.277 4.320 0.000 0.000 0.214 76 A C 2.086 179.095 177.584 -0.959 0.000 1.183 76 A CA 0.931 52.700 52.037 -0.447 0.000 0.622 76 A CB -0.777 18.055 19.000 -0.280 0.000 0.824 76 A HN 0.427 nan 8.150 nan 0.000 0.444 77 L N -0.776 120.062 121.223 -0.641 0.000 2.093 77 L HA -0.198 4.142 4.340 0.000 0.000 0.208 77 L C 2.781 179.171 176.870 -0.800 0.000 1.085 77 L CA 1.542 55.987 54.840 -0.659 0.000 0.755 77 L CB -0.408 41.399 42.059 -0.420 0.000 0.904 77 L HN 0.466 nan 8.230 nan 0.000 0.435 78 Q N 0.639 120.091 119.800 -0.581 0.000 2.124 78 Q HA -0.228 4.113 4.340 0.000 0.000 0.202 78 Q C 1.981 177.819 176.000 -0.269 0.000 0.977 78 Q CA 1.748 57.337 55.803 -0.357 0.000 0.850 78 Q CB -0.259 28.493 28.738 0.023 0.000 0.901 78 Q HN 0.342 nan 8.270 nan 0.000 0.429 79 N N -0.612 117.924 118.700 -0.273 0.000 2.058 79 N HA -0.135 4.606 4.740 0.000 0.000 0.191 79 N C 1.375 176.837 175.510 -0.080 0.000 1.037 79 N CA 1.462 54.415 53.050 -0.163 0.000 0.848 79 N CB -0.320 38.047 38.487 -0.199 0.000 1.021 79 N HN 0.241 nan 8.380 nan 0.000 0.422 80 F N 1.549 121.352 119.950 -0.245 0.000 2.095 80 F HA -0.111 4.416 4.527 0.000 0.000 0.298 80 F C 2.391 178.007 175.800 -0.305 0.000 1.104 80 F CA 0.366 58.199 58.000 -0.279 0.000 1.232 80 F CB -1.002 37.797 39.000 -0.334 0.000 0.987 80 F HN 0.044 nan 8.300 nan 0.000 0.475 81 I N 0.262 120.694 120.570 -0.229 0.000 2.226 81 I HA -0.255 3.916 4.170 0.000 0.000 0.245 81 I C 1.928 177.949 176.117 -0.160 0.000 1.100 81 I CA 1.484 62.598 61.300 -0.311 0.000 1.374 81 I CB -1.256 36.382 38.000 -0.604 0.000 1.057 81 I HN 0.127 nan 8.210 nan 0.000 0.413 82 D N 0.449 120.782 120.400 -0.112 0.000 2.264 82 D HA -0.132 4.509 4.640 0.000 0.000 0.208 82 D C 1.825 178.108 176.300 -0.029 0.000 0.966 82 D CA 0.762 54.738 54.000 -0.040 0.000 0.864 82 D CB 0.008 40.803 40.800 -0.008 0.000 0.933 82 D HN 0.401 nan 8.370 nan 0.000 0.499 83 Q N -0.031 119.749 119.800 -0.033 0.000 2.319 83 Q HA 0.166 4.507 4.340 0.000 0.000 0.202 83 Q C 2.274 178.243 176.000 -0.053 0.000 0.896 83 Q CA -0.157 55.630 55.803 -0.027 0.000 0.942 83 Q CB 0.273 29.005 28.738 -0.010 0.000 1.083 83 Q HN 0.368 nan 8.270 nan 0.000 0.510 84 L N 0.725 121.904 121.223 -0.074 0.000 2.129 84 L HA -0.214 4.126 4.340 0.000 0.000 0.212 84 L C 1.271 178.104 176.870 -0.063 0.000 1.087 84 L CA 1.248 56.033 54.840 -0.091 0.000 0.757 84 L CB -0.214 41.778 42.059 -0.112 0.000 0.896 84 L HN 0.134 nan 8.230 nan 0.000 0.434 85 D N -0.654 119.721 120.400 -0.041 0.000 2.363 85 D HA -0.051 4.589 4.640 0.000 0.000 0.220 85 D C 0.652 176.943 176.300 -0.016 0.000 0.994 85 D CA 0.609 54.594 54.000 -0.025 0.000 0.890 85 D CB -0.006 40.785 40.800 -0.015 0.000 0.906 85 D HN 0.184 nan 8.370 nan 0.000 0.530 86 N N 0.744 119.433 118.700 -0.017 0.000 2.716 86 N HA 0.085 4.825 4.740 0.000 0.000 0.253 86 N C -2.077 173.428 175.510 -0.008 0.000 1.170 86 N CA -1.604 51.445 53.050 -0.003 0.000 0.807 86 N CB 1.856 40.344 38.487 0.002 0.000 1.183 86 N HN -0.188 nan 8.380 nan 0.000 0.524 87 P HA -0.119 nan 4.420 nan 0.000 0.220 87 P C 0.457 177.757 177.300 -0.001 0.000 1.144 87 P CA 0.997 64.092 63.100 -0.008 0.000 0.800 87 P CB 0.677 32.411 31.700 0.057 0.000 0.772 88 D N 0.129 120.575 120.400 0.075 0.000 2.117 88 D HA -0.114 4.526 4.640 0.000 0.000 0.198 88 D C 1.515 177.818 176.300 0.005 0.000 0.982 88 D CA 1.062 55.125 54.000 0.106 0.000 0.828 88 D CB -0.264 40.606 40.800 0.116 0.000 0.967 88 D HN 0.198 nan 8.370 nan 0.000 0.464 89 D N 0.393 120.789 120.400 -0.007 0.000 2.162 89 D HA -0.071 4.570 4.640 0.000 0.000 0.203 89 D C 2.229 178.500 176.300 -0.047 0.000 0.967 89 D CA 0.075 54.066 54.000 -0.015 0.000 0.840 89 D CB -0.166 40.635 40.800 0.001 0.000 0.972 89 D HN 0.108 nan 8.370 nan 0.000 0.482 90 L N 1.009 122.183 121.223 -0.081 0.000 2.012 90 L HA -0.152 4.189 4.340 0.000 0.000 0.210 90 L C 2.196 178.941 176.870 -0.208 0.000 1.073 90 L CA 1.401 56.162 54.840 -0.132 0.000 0.748 90 L CB -0.489 41.472 42.059 -0.163 0.000 0.891 90 L HN -0.154 nan 8.230 nan 0.000 0.431 91 V N -0.262 119.487 119.914 -0.275 0.000 2.343 91 V HA -0.344 3.777 4.120 0.000 0.000 0.247 91 V C 2.873 178.830 176.094 -0.227 0.000 1.051 91 V CA 1.704 63.779 62.300 -0.375 0.000 1.036 91 V CB -1.006 30.366 31.823 -0.750 0.000 0.654 91 V HN 0.866 nan 8.190 nan 0.000 0.451 92 C N 0.632 119.850 119.300 -0.138 0.000 2.435 92 C HA -0.034 4.426 4.460 0.000 0.000 0.279 92 C C 2.623 177.609 174.990 -0.006 0.000 1.321 92 C CA 0.724 59.709 59.018 -0.054 0.000 1.752 92 C CB -1.522 26.209 27.740 -0.014 0.000 1.959 92 C HN 0.491 nan 8.230 nan 0.000 0.500 93 V N 0.162 120.082 119.914 0.010 0.000 2.591 93 V HA 0.011 4.131 4.120 0.000 0.000 0.249 93 V C 2.388 178.581 176.094 0.165 0.000 1.053 93 V CA 1.846 64.210 62.300 0.107 0.000 1.068 93 V CB -1.286 30.628 31.823 0.150 0.000 0.689 93 V HN 0.415 nan 8.190 nan 0.000 0.462 94 V N 1.014 120.917 119.914 -0.019 0.000 2.358 94 V HA -0.185 3.935 4.120 0.000 0.000 0.246 94 V C 2.781 178.897 176.094 0.037 0.000 1.047 94 V CA 2.406 64.629 62.300 -0.127 0.000 1.035 94 V CB -0.714 30.866 31.823 -0.405 0.000 0.658 94 V HN 0.604 nan 8.190 nan 0.000 0.452 95 E N 0.188 120.379 120.200 -0.014 0.000 2.106 95 E HA -0.267 4.083 4.350 0.000 0.000 0.192 95 E C 2.183 178.817 176.600 0.057 0.000 0.984 95 E CA 1.285 57.685 56.400 0.000 0.000 0.806 95 E CB -0.128 29.552 29.700 -0.032 0.000 0.750 95 E HN 0.443 nan 8.360 nan 0.000 0.458 96 K N 1.256 121.712 120.400 0.094 0.000 2.057 96 K HA -0.173 4.148 4.320 0.000 0.000 0.206 96 K C 1.760 178.455 176.600 0.158 0.000 1.050 96 K CA 1.082 57.433 56.287 0.107 0.000 0.935 96 K CB -0.524 32.044 32.500 0.113 0.000 0.715 96 K HN 0.112 nan 8.250 nan 0.000 0.439 97 F N 0.724 120.731 119.950 0.094 0.000 2.134 97 F HA -0.039 4.489 4.527 0.000 0.000 0.299 97 F C 1.862 177.740 175.800 0.130 0.000 1.097 97 F CA 1.661 59.753 58.000 0.153 0.000 1.264 97 F CB -0.558 38.604 39.000 0.270 0.000 1.001 97 F HN 0.097 nan 8.300 nan 0.000 0.479 98 A N -0.025 122.829 122.820 0.058 0.000 1.969 98 A HA -0.065 4.255 4.320 0.000 0.000 0.218 98 A C 2.270 179.817 177.584 -0.061 0.000 1.169 98 A CA 1.505 53.492 52.037 -0.083 0.000 0.635 98 A CB -1.362 17.612 19.000 -0.044 0.000 0.810 98 A HN 0.292 nan 8.150 nan 0.000 0.445 99 V N 1.315 121.211 119.914 -0.030 0.000 2.222 99 V HA -0.393 3.727 4.120 0.000 0.000 0.252 99 V C 2.336 178.400 176.094 -0.049 0.000 1.060 99 V CA 2.487 64.770 62.300 -0.029 0.000 1.027 99 V CB -1.035 30.780 31.823 -0.013 0.000 0.644 99 V HN 0.603 nan 8.190 nan 0.000 0.448 100 N N -0.713 117.943 118.700 -0.075 0.000 2.166 100 N HA -0.148 4.592 4.740 0.000 0.000 0.186 100 N C 1.703 177.094 175.510 -0.198 0.000 1.019 100 N CA 1.586 54.554 53.050 -0.136 0.000 0.856 100 N CB -0.533 37.845 38.487 -0.183 0.000 0.993 100 N HN 0.674 nan 8.380 nan 0.000 0.426 101 H N 0.172 119.112 119.070 -0.216 0.000 2.462 101 H HA 0.166 4.722 4.556 0.000 0.000 0.292 101 H C 1.985 177.232 175.328 -0.135 0.000 1.049 101 H CA 0.651 56.588 56.048 -0.186 0.000 1.334 101 H CB -0.001 29.622 29.762 -0.232 0.000 1.404 101 H HN 0.193 nan 8.280 nan 0.000 0.544 102 I N 0.101 120.663 120.570 -0.013 0.000 2.286 102 I HA -0.223 3.947 4.170 0.000 0.000 0.245 102 I C 2.412 178.511 176.117 -0.030 0.000 1.104 102 I CA 1.624 62.910 61.300 -0.024 0.000 1.397 102 I CB -0.383 37.600 38.000 -0.028 0.000 1.072 102 I HN 0.409 nan 8.210 nan 0.000 0.417 103 T N -1.199 113.329 114.554 -0.044 0.000 2.929 103 T HA -0.159 4.192 4.350 0.000 0.000 0.271 103 T C 1.840 176.514 174.700 -0.043 0.000 1.085 103 T CA 0.936 63.012 62.100 -0.041 0.000 1.125 103 T CB -0.377 68.462 68.868 -0.048 0.000 0.874 103 T HN 0.304 nan 8.240 nan 0.000 0.494 104 R N 0.717 121.176 120.500 -0.069 0.000 2.310 104 R HA 0.192 4.532 4.340 0.000 0.000 0.202 104 R C 0.230 176.518 176.300 -0.019 0.000 0.933 104 R CA -0.092 55.967 56.100 -0.068 0.000 1.054 104 R CB 0.102 30.308 30.300 -0.157 0.000 0.985 104 R HN 0.145 nan 8.270 nan 0.000 0.489 105 K N 0.232 120.626 120.400 -0.011 0.000 3.251 105 K HA -0.152 4.168 4.320 0.000 0.000 0.282 105 K C -0.656 175.948 176.600 0.007 0.000 1.201 105 K CA 0.628 56.929 56.287 0.024 0.000 0.827 105 K CB -1.561 30.984 32.500 0.075 0.000 1.286 105 K HN 0.167 nan 8.250 nan 0.000 0.503 106 I N 2.182 122.720 120.570 -0.053 0.000 2.308 106 I HA 0.034 4.204 4.170 0.000 0.000 0.293 106 I C 1.505 177.631 176.117 0.016 0.000 1.078 106 I CA -0.134 61.119 61.300 -0.079 0.000 1.292 106 I CB 0.395 38.366 38.000 -0.049 0.000 1.423 106 I HN 0.182 nan 8.210 nan 0.000 0.493 107 S N 5.001 120.725 115.700 0.041 0.000 2.608 107 S HA 0.392 4.862 4.470 0.000 0.000 0.261 107 S C 1.397 176.048 174.600 0.084 0.000 1.314 107 S CA -0.020 58.212 58.200 0.053 0.000 0.992 107 S CB 1.423 64.661 63.200 0.063 0.000 0.935 107 S HN 0.656 nan 8.310 nan 0.000 0.564 108 A N 1.243 124.099 122.820 0.060 0.000 1.972 108 A HA 0.163 4.483 4.320 0.000 0.000 0.219 108 A C 2.356 180.022 177.584 0.137 0.000 1.169 108 A CA 1.722 53.808 52.037 0.081 0.000 0.635 108 A CB -1.631 17.390 19.000 0.035 0.000 0.810 108 A HN 1.302 nan 8.150 nan 0.000 0.446 109 A N -0.642 122.241 122.820 0.105 0.000 1.898 109 A HA -0.100 4.220 4.320 0.000 0.000 0.216 109 A C 1.997 179.656 177.584 0.124 0.000 1.181 109 A CA 1.522 53.621 52.037 0.103 0.000 0.620 109 A CB -0.385 18.664 19.000 0.080 0.000 0.819 109 A HN 0.423 nan 8.150 nan 0.000 0.442 110 E N -0.891 119.389 120.200 0.133 0.000 2.051 110 E HA -0.173 4.177 4.350 0.000 0.000 0.192 110 E C 1.744 178.434 176.600 0.151 0.000 0.991 110 E CA 1.031 57.512 56.400 0.135 0.000 0.799 110 E CB -0.440 29.321 29.700 0.102 0.000 0.748 110 E HN 0.641 nan 8.360 nan 0.000 0.449 111 F N 1.161 121.131 119.950 0.034 0.000 2.216 111 F HA -0.084 4.444 4.527 0.000 0.000 0.300 111 F C 2.176 178.013 175.800 0.061 0.000 1.085 111 F CA 1.591 59.622 58.000 0.052 0.000 1.326 111 F CB -0.355 38.671 39.000 0.043 0.000 1.027 111 F HN 0.031 nan 8.300 nan 0.000 0.497 112 G N -0.233 108.674 108.800 0.179 0.000 2.498 112 G HA2 -0.252 3.709 3.960 0.000 0.000 0.219 112 G HA3 -0.252 3.709 3.960 0.000 0.000 0.219 112 G C 1.636 176.548 174.900 0.020 0.000 1.119 112 G CA 0.458 45.617 45.100 0.098 0.000 0.766 112 G HN 0.332 nan 8.290 nan 0.000 0.552 113 K N -0.483 119.923 120.400 0.009 0.000 2.442 113 K HA 0.039 4.360 4.320 0.000 0.000 0.198 113 K C 1.881 178.450 176.600 -0.051 0.000 1.042 113 K CA 0.177 56.466 56.287 0.002 0.000 0.958 113 K CB -0.009 32.515 32.500 0.040 0.000 0.766 113 K HN 0.348 nan 8.250 nan 0.000 0.474 114 I N 1.409 121.902 120.570 -0.128 0.000 3.111 114 I HA -0.133 4.037 4.170 0.000 0.000 0.272 114 I C 1.064 177.115 176.117 -0.111 0.000 1.268 114 I CA 1.004 62.201 61.300 -0.170 0.000 1.467 114 I CB -0.225 37.580 38.000 -0.325 0.000 1.087 114 I HN 0.133 nan 8.210 nan 0.000 0.467 115 N N 0.057 118.723 118.700 -0.056 0.000 2.166 115 N HA -0.129 4.611 4.740 0.000 0.000 0.186 115 N C 1.933 177.432 175.510 -0.019 0.000 1.019 115 N CA 1.004 54.048 53.050 -0.010 0.000 0.856 115 N CB -0.350 38.155 38.487 0.030 0.000 0.993 115 N HN 0.501 nan 8.380 nan 0.000 0.426 116 G N 1.822 110.609 108.800 -0.022 0.000 2.433 116 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 116 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 116 G C -0.823 174.048 174.900 -0.047 0.000 1.186 116 G CA 0.605 45.693 45.100 -0.021 0.000 0.779 116 G HN 0.272 nan 8.290 nan 0.000 0.543 117 P HA -0.047 nan 4.420 nan 0.000 0.216 117 P C 1.910 179.133 177.300 -0.128 0.000 1.150 117 P CA 0.745 63.782 63.100 -0.105 0.000 0.837 117 P CB -0.050 31.568 31.700 -0.138 0.000 0.786 118 I N -0.540 119.943 120.570 -0.144 0.000 2.226 118 I HA -0.261 3.909 4.170 0.000 0.000 0.245 118 I C 2.439 178.453 176.117 -0.172 0.000 1.100 118 I CA 1.495 62.665 61.300 -0.215 0.000 1.374 118 I CB -0.420 37.445 38.000 -0.225 0.000 1.057 118 I HN -0.044 nan 8.210 nan 0.000 0.413 119 K N 1.443 121.795 120.400 -0.080 0.000 2.097 119 K HA -0.182 4.138 4.320 0.000 0.000 0.205 119 K C 2.096 178.679 176.600 -0.028 0.000 1.050 119 K CA 1.354 57.627 56.287 -0.024 0.000 0.938 119 K CB 0.089 32.597 32.500 0.015 0.000 0.718 119 K HN 0.191 nan 8.250 nan 0.000 0.442 120 K N 0.105 120.478 120.400 -0.046 0.000 2.057 120 K HA -0.089 4.231 4.320 0.000 0.000 0.206 120 K C 2.001 178.568 176.600 -0.056 0.000 1.050 120 K CA 1.417 57.681 56.287 -0.040 0.000 0.935 120 K CB -0.047 32.427 32.500 -0.044 0.000 0.715 120 K HN -0.017 nan 8.250 nan 0.000 0.439 121 V N 2.046 121.902 119.914 -0.097 0.000 2.343 121 V HA -0.234 3.886 4.120 0.000 0.000 0.247 121 V C 2.250 178.280 176.094 -0.107 0.000 1.051 121 V CA 1.556 63.784 62.300 -0.120 0.000 1.036 121 V CB -0.443 31.271 31.823 -0.181 0.000 0.654 121 V HN 0.263 nan 8.190 nan 0.000 0.451 122 L N 0.023 121.176 121.223 -0.116 0.000 2.027 122 L HA -0.142 4.198 4.340 0.000 0.000 0.206 122 L C 2.775 179.695 176.870 0.084 0.000 1.074 122 L CA 1.582 56.389 54.840 -0.054 0.000 0.745 122 L CB -0.817 41.215 42.059 -0.045 0.000 0.898 122 L HN 0.351 nan 8.230 nan 0.000 0.433 123 A N 0.224 123.076 122.820 0.053 0.000 1.908 123 A HA -0.262 4.059 4.320 0.000 0.000 0.218 123 A C 2.476 180.080 177.584 0.033 0.000 1.181 123 A CA 2.178 54.248 52.037 0.056 0.000 0.627 123 A CB -0.852 18.168 19.000 0.034 0.000 0.818 123 A HN 0.549 nan 8.150 nan 0.000 0.445 124 S N -0.890 114.816 115.700 0.011 0.000 2.469 124 S HA -0.079 4.391 4.470 0.000 0.000 0.238 124 S C 1.288 175.894 174.600 0.009 0.000 0.998 124 S CA 1.311 59.509 58.200 -0.003 0.000 0.957 124 S CB -0.104 63.082 63.200 -0.022 0.000 0.764 124 S HN 0.457 nan 8.310 nan 0.000 0.514 125 K N 1.192 121.627 120.400 0.058 0.000 2.373 125 K HA 0.266 4.586 4.320 0.000 0.000 0.202 125 K C -0.072 176.554 176.600 0.044 0.000 1.025 125 K CA -0.094 56.258 56.287 0.108 0.000 1.115 125 K CB -0.211 32.425 32.500 0.225 0.000 0.858 125 K HN 0.359 nan 8.250 nan 0.000 0.525 126 N N 0.395 119.085 118.700 -0.016 0.000 2.861 126 N HA -0.160 4.580 4.740 0.000 0.000 0.247 126 N C -1.233 174.069 175.510 -0.348 0.000 1.117 126 N CA 0.521 53.474 53.050 -0.162 0.000 0.703 126 N CB -1.741 36.610 38.487 -0.227 0.000 1.052 126 N HN 0.106 nan 8.380 nan 0.000 0.555 127 F N 0.941 120.817 119.950 -0.124 0.000 2.347 127 F HA 0.533 5.060 4.527 0.000 0.000 0.366 127 F C 1.610 177.459 175.800 0.083 0.000 1.107 127 F CA -0.333 57.546 58.000 -0.202 0.000 1.058 127 F CB 1.220 39.949 39.000 -0.452 0.000 1.236 127 F HN 0.013 nan 8.300 nan 0.000 0.456 128 G N 1.957 110.969 108.800 0.353 0.000 2.529 128 G HA2 -0.014 3.947 3.960 0.000 0.000 0.277 128 G HA3 -0.014 3.947 3.960 0.000 0.000 0.277 128 G C 0.489 175.572 174.900 0.306 0.000 1.383 128 G CA -0.255 45.011 45.100 0.277 0.000 1.050 128 G HN 0.580 nan 8.290 nan 0.000 0.526 129 D N -0.872 119.636 120.400 0.181 0.000 2.158 129 D HA -0.116 4.524 4.640 0.000 0.000 0.197 129 D C 2.157 178.533 176.300 0.126 0.000 0.995 129 D CA 1.245 55.328 54.000 0.137 0.000 0.846 129 D CB 0.035 40.884 40.800 0.083 0.000 0.941 129 D HN 0.479 nan 8.370 nan 0.000 0.456 130 K N -0.605 119.840 120.400 0.076 0.000 2.103 130 K HA -0.198 4.122 4.320 0.000 0.000 0.207 130 K C 1.621 178.176 176.600 -0.074 0.000 1.048 130 K CA 1.159 57.411 56.287 -0.059 0.000 0.930 130 K CB -0.103 32.277 32.500 -0.200 0.000 0.716 130 K HN 0.248 nan 8.250 nan 0.000 0.444 131 Y N -0.213 120.198 120.300 0.185 0.000 2.286 131 Y HA -0.005 4.545 4.550 0.000 0.000 0.293 131 Y C 2.321 178.407 175.900 0.309 0.000 1.124 131 Y CA 0.898 59.156 58.100 0.263 0.000 1.178 131 Y CB -0.350 38.316 38.460 0.343 0.000 1.010 131 Y HN 0.135 nan 8.280 nan 0.000 0.536 132 A N 0.588 123.626 122.820 0.362 0.000 1.933 132 A HA -0.223 4.097 4.320 0.000 0.000 0.218 132 A C 1.906 179.626 177.584 0.226 0.000 1.175 132 A CA 2.071 54.266 52.037 0.263 0.000 0.628 132 A CB -0.727 18.371 19.000 0.163 0.000 0.814 132 A HN 0.434 nan 8.150 nan 0.000 0.444 133 N N 0.449 119.243 118.700 0.156 0.000 2.188 133 N HA -0.042 4.699 4.740 0.000 0.000 0.184 133 N C 1.817 177.377 175.510 0.083 0.000 1.018 133 N CA 1.544 54.651 53.050 0.095 0.000 0.858 133 N CB -0.513 38.002 38.487 0.046 0.000 0.989 133 N HN 0.460 nan 8.380 nan 0.000 0.426 134 A N -0.178 122.691 122.820 0.081 0.000 1.902 134 A HA -0.132 4.188 4.320 0.000 0.000 0.217 134 A C 1.903 179.461 177.584 -0.043 0.000 1.181 134 A CA 1.214 53.243 52.037 -0.013 0.000 0.623 134 A CB -1.095 17.876 19.000 -0.048 0.000 0.818 134 A HN 0.429 nan 8.150 nan 0.000 0.443 135 W N -0.420 120.899 121.300 0.031 0.000 2.402 135 W HA 0.087 4.747 4.660 0.000 0.000 0.286 135 W C 2.687 179.211 176.519 0.009 0.000 1.221 135 W CA 1.141 58.497 57.345 0.019 0.000 1.257 135 W CB -0.147 29.331 29.460 0.031 0.000 1.120 135 W HN 0.384 nan 8.180 nan 0.000 0.551 136 A N 0.365 123.315 122.820 0.216 0.000 1.972 136 A HA -0.202 4.119 4.320 0.000 0.000 0.219 136 A C 1.880 179.508 177.584 0.073 0.000 1.169 136 A CA 1.634 53.751 52.037 0.133 0.000 0.635 136 A CB -0.498 18.563 19.000 0.100 0.000 0.810 136 A HN 0.311 nan 8.150 nan 0.000 0.446 137 K N -1.051 119.366 120.400 0.028 0.000 2.155 137 K HA -0.001 4.319 4.320 0.000 0.000 0.203 137 K C 1.837 178.400 176.600 -0.063 0.000 1.052 137 K CA 1.012 57.284 56.287 -0.024 0.000 0.948 137 K CB -0.235 32.234 32.500 -0.051 0.000 0.728 137 K HN 0.393 nan 8.250 nan 0.000 0.448 138 L N 0.976 122.148 121.223 -0.086 0.000 2.056 138 L HA -0.108 4.233 4.340 0.000 0.000 0.207 138 L C 1.922 178.746 176.870 -0.077 0.000 1.078 138 L CA 1.445 56.196 54.840 -0.147 0.000 0.749 138 L CB -0.284 41.637 42.059 -0.231 0.000 0.901 138 L HN -0.139 nan 8.230 nan 0.000 0.433 139 V N 0.301 120.252 119.914 0.060 0.000 2.490 139 V HA -0.279 3.842 4.120 0.000 0.000 0.250 139 V C 2.810 178.960 176.094 0.093 0.000 1.061 139 V CA 1.488 63.886 62.300 0.163 0.000 1.064 139 V CB -1.425 30.527 31.823 0.216 0.000 0.670 139 V HN 0.602 nan 8.190 nan 0.000 0.461 140 A N -0.210 122.629 122.820 0.031 0.000 1.972 140 A HA -0.136 4.184 4.320 0.000 0.000 0.219 140 A C 2.359 179.904 177.584 -0.065 0.000 1.169 140 A CA 1.866 53.903 52.037 -0.000 0.000 0.635 140 A CB -0.532 18.464 19.000 -0.007 0.000 0.810 140 A HN 0.372 nan 8.150 nan 0.000 0.446 141 V N -0.515 119.325 119.914 -0.123 0.000 2.427 141 V HA -0.203 3.918 4.120 0.000 0.000 0.248 141 V C 2.510 178.464 176.094 -0.233 0.000 1.051 141 V CA 1.922 64.106 62.300 -0.193 0.000 1.048 141 V CB -0.670 30.989 31.823 -0.275 0.000 0.666 141 V HN 0.381 nan 8.190 nan 0.000 0.456 142 V N -0.502 119.258 119.914 -0.257 0.000 2.453 142 V HA -0.256 3.864 4.120 0.000 0.000 0.247 142 V C 2.423 178.342 176.094 -0.292 0.000 1.048 142 V CA 1.714 63.821 62.300 -0.323 0.000 1.049 142 V CB -0.690 30.895 31.823 -0.397 0.000 0.672 142 V HN 0.553 nan 8.190 nan 0.000 0.457 143 Q N 0.111 119.806 119.800 -0.175 0.000 2.124 143 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 143 Q C 2.344 178.288 176.000 -0.093 0.000 0.977 143 Q CA 1.682 57.423 55.803 -0.104 0.000 0.850 143 Q CB -0.408 28.342 28.738 0.020 0.000 0.901 143 Q HN 0.670 nan 8.270 nan 0.000 0.429 144 A N 0.607 123.371 122.820 -0.094 0.000 2.125 144 A HA -0.006 4.314 4.320 0.000 0.000 0.219 144 A C 2.004 179.536 177.584 -0.086 0.000 1.156 144 A CA 1.377 53.369 52.037 -0.076 0.000 0.671 144 A CB -0.287 18.666 19.000 -0.078 0.000 0.794 144 A HN 0.357 nan 8.150 nan 0.000 0.459 145 A N -1.183 121.566 122.820 -0.120 0.000 2.308 145 A HA 0.555 4.875 4.320 0.000 0.000 0.217 145 A C 0.818 178.343 177.584 -0.099 0.000 1.216 145 A CA -0.166 51.807 52.037 -0.106 0.000 0.864 145 A CB -0.081 18.846 19.000 -0.121 0.000 0.902 145 A HN 0.397 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.157 121.223 -0.111 0.000 2.949 146 L HA 0.000 4.340 4.340 0.000 0.000 0.249 146 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 146 L CB 0.000 41.981 42.059 -0.130 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502