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 3cz5_1_B DATA FIRST_RESID 4 DATA SEQUENCE STARIMLVDD HPIVREGYRR LIERRPGYAV VAEAADAGEA YRLYRETTPD DATA SEQUENCE IVVMDLTLPG PGGIEATRHI RQWDGAARIL IFTMHQGSAF ALKAFEAGAS DATA SEQUENCE GYVTKSSDPA ELVQAIEAIL AGRRAMSPDI AQEIAEERVE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.665 174.600 0.108 0.000 1.055 4 S CA 0.000 58.237 58.200 0.062 0.000 1.107 4 S CB 0.000 63.235 63.200 0.059 0.000 0.593 5 T N 2.649 117.284 114.554 0.136 0.000 2.896 5 T HA 0.915 5.265 4.350 -0.000 0.000 0.297 5 T C -1.306 173.481 174.700 0.145 0.000 1.108 5 T CA 0.216 62.419 62.100 0.173 0.000 1.004 5 T CB 1.620 70.541 68.868 0.089 0.000 1.159 5 T HN 1.474 nan 8.240 nan 0.000 0.499 6 A N 2.727 125.609 122.820 0.103 0.000 2.574 6 A HA 0.826 5.146 4.320 -0.000 0.000 0.297 6 A C -1.196 176.312 177.584 -0.127 0.000 1.062 6 A CA -0.815 51.151 52.037 -0.118 0.000 0.686 6 A CB 1.546 20.252 19.000 -0.490 0.000 1.285 6 A HN 0.796 nan 8.150 nan 0.000 0.403 7 R N 0.506 120.931 120.500 -0.124 0.000 2.445 7 R HA 0.726 5.066 4.340 -0.000 0.000 0.308 7 R C -1.335 174.889 176.300 -0.125 0.000 0.961 7 R CA -0.291 55.750 56.100 -0.099 0.000 0.862 7 R CB 1.641 31.895 30.300 -0.075 0.000 1.144 7 R HN 0.637 nan 8.270 nan 0.000 0.447 8 I N 2.345 122.848 120.570 -0.110 0.000 2.689 8 I HA 0.397 4.567 4.170 -0.000 0.000 0.299 8 I C -0.460 175.624 176.117 -0.055 0.000 1.059 8 I CA -0.629 60.611 61.300 -0.101 0.000 1.055 8 I CB 2.300 40.225 38.000 -0.125 0.000 1.243 8 I HN 0.402 nan 8.210 nan 0.000 0.425 9 M N 5.680 125.262 119.600 -0.031 0.000 2.227 9 M HA 0.514 4.994 4.480 -0.000 0.000 0.335 9 M C -1.801 174.503 176.300 0.006 0.000 1.053 9 M CA -0.856 54.440 55.300 -0.007 0.000 0.973 9 M CB 1.389 33.999 32.600 0.017 0.000 1.623 9 M HN 0.389 nan 8.290 nan 0.000 0.434 10 L N 5.367 126.599 121.223 0.016 0.000 2.295 10 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 10 L C -0.893 176.005 176.870 0.046 0.000 1.035 10 L CA -0.244 54.617 54.840 0.034 0.000 0.806 10 L CB 1.912 44.007 42.059 0.060 0.000 1.214 10 L HN 0.441 nan 8.230 nan 0.000 0.426 11 V N 2.717 122.661 119.914 0.050 0.000 2.380 11 V HA 0.524 4.644 4.120 -0.000 0.000 0.286 11 V C -1.016 175.109 176.094 0.051 0.000 1.015 11 V CA -0.559 61.767 62.300 0.044 0.000 0.834 11 V CB 1.427 33.270 31.823 0.034 0.000 1.009 11 V HN 0.697 nan 8.190 nan 0.000 0.428 12 D N 2.303 122.736 120.400 0.055 0.000 2.857 12 D HA 0.415 5.055 4.640 -0.000 0.000 0.227 12 D C 0.042 176.328 176.300 -0.024 0.000 1.192 12 D CA -0.456 53.579 54.000 0.058 0.000 0.857 12 D CB 2.492 43.401 40.800 0.180 0.000 1.645 12 D HN 0.517 nan 8.370 nan 0.000 0.482 13 D N 0.625 120.918 120.400 -0.177 0.000 2.349 13 D HA 0.017 4.657 4.640 -0.000 0.000 0.214 13 D C -0.267 175.856 176.300 -0.295 0.000 1.063 13 D CA 0.126 53.973 54.000 -0.254 0.000 0.847 13 D CB -0.375 40.249 40.800 -0.294 0.000 0.933 13 D HN 0.390 nan 8.370 nan 0.000 0.513 14 H N 0.931 120.025 119.070 0.040 0.000 2.641 14 H HA 0.274 4.830 4.556 0.000 0.000 0.295 14 H C -1.605 173.745 175.328 0.036 0.000 1.070 14 H CA -1.686 54.383 56.048 0.034 0.000 1.257 14 H CB 1.754 31.541 29.762 0.041 0.000 1.393 14 H HN -0.129 nan 8.280 nan 0.000 0.464 15 P HA -0.097 nan 4.420 nan 0.000 0.217 15 P C 1.337 178.665 177.300 0.046 0.000 1.154 15 P CA 0.856 63.993 63.100 0.062 0.000 0.841 15 P CB 0.564 32.285 31.700 0.035 0.000 0.788 16 I N 0.169 120.760 120.570 0.035 0.000 2.226 16 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 16 I C 2.394 178.483 176.117 -0.047 0.000 1.100 16 I CA 1.531 62.828 61.300 -0.004 0.000 1.374 16 I CB -0.760 37.234 38.000 -0.010 0.000 1.057 16 I HN -0.136 nan 8.210 nan 0.000 0.413 17 V N -1.007 118.875 119.914 -0.054 0.000 2.719 17 V HA -0.109 4.011 4.120 -0.000 0.000 0.252 17 V C 2.538 178.492 176.094 -0.235 0.000 1.065 17 V CA 1.183 63.353 62.300 -0.216 0.000 1.086 17 V CB -0.866 30.815 31.823 -0.237 0.000 0.700 17 V HN 0.359 nan 8.190 nan 0.000 0.467 18 R N 0.709 121.225 120.500 0.027 0.000 2.080 18 R HA -0.247 4.093 4.340 -0.000 0.000 0.236 18 R C 2.339 178.686 176.300 0.079 0.000 1.137 18 R CA 2.340 58.540 56.100 0.167 0.000 0.943 18 R CB -0.481 29.911 30.300 0.152 0.000 0.846 18 R HN 0.502 nan 8.270 nan 0.000 0.431 19 E N -0.370 119.843 120.200 0.021 0.000 2.147 19 E HA -0.153 4.197 4.350 -0.000 0.000 0.199 19 E C 1.720 178.293 176.600 -0.045 0.000 1.005 19 E CA 1.717 58.116 56.400 -0.001 0.000 0.810 19 E CB -0.636 29.058 29.700 -0.009 0.000 0.736 19 E HN 0.608 nan 8.360 nan 0.000 0.460 20 G N -1.103 107.609 108.800 -0.146 0.000 2.402 20 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 20 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 20 G C 1.106 175.917 174.900 -0.148 0.000 1.162 20 G CA 0.859 45.843 45.100 -0.194 0.000 0.777 20 G HN 0.281 nan 8.290 nan 0.000 0.539 21 Y N 0.582 120.926 120.300 0.073 0.000 2.274 21 Y HA -0.041 4.509 4.550 -0.000 0.000 0.290 21 Y C 2.758 178.673 175.900 0.024 0.000 1.145 21 Y CA 1.013 59.154 58.100 0.068 0.000 1.203 21 Y CB -0.406 38.126 38.460 0.121 0.000 0.984 21 Y HN 0.152 nan 8.280 nan 0.000 0.533 22 R N 0.515 121.098 120.500 0.139 0.000 2.075 22 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 22 R C 2.186 178.524 176.300 0.064 0.000 1.126 22 R CA 1.373 57.525 56.100 0.087 0.000 0.963 22 R CB -0.088 30.247 30.300 0.060 0.000 0.858 22 R HN 0.144 nan 8.270 nan 0.000 0.435 23 R N 0.321 120.847 120.500 0.043 0.000 2.075 23 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 23 R C 2.232 178.558 176.300 0.044 0.000 1.126 23 R CA 0.958 57.076 56.100 0.030 0.000 0.963 23 R CB -0.568 29.738 30.300 0.009 0.000 0.858 23 R HN 0.157 nan 8.270 nan 0.000 0.435 24 L N 0.910 122.170 121.223 0.061 0.000 1.971 24 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 24 L C 1.872 178.785 176.870 0.071 0.000 1.072 24 L CA 1.850 56.736 54.840 0.077 0.000 0.758 24 L CB -0.654 41.488 42.059 0.138 0.000 0.889 24 L HN 0.247 nan 8.230 nan 0.000 0.433 25 I N -0.798 119.821 120.570 0.082 0.000 2.226 25 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 25 I C 2.146 178.333 176.117 0.118 0.000 1.100 25 I CA 1.270 62.627 61.300 0.096 0.000 1.374 25 I CB -0.461 37.584 38.000 0.074 0.000 1.057 25 I HN 0.367 nan 8.210 nan 0.000 0.413 26 E N 0.548 120.799 120.200 0.085 0.000 2.472 26 E HA -0.157 4.193 4.350 -0.000 0.000 0.200 26 E C 2.029 178.660 176.600 0.052 0.000 1.046 26 E CA 0.345 56.794 56.400 0.081 0.000 0.871 26 E CB -0.015 29.719 29.700 0.057 0.000 0.806 26 E HN 0.414 nan 8.360 nan 0.000 0.533 27 R N 0.948 121.468 120.500 0.034 0.000 2.236 27 R HA -0.022 4.318 4.340 -0.000 0.000 0.208 27 R C 0.901 177.174 176.300 -0.045 0.000 1.036 27 R CA 0.133 56.232 56.100 -0.001 0.000 1.001 27 R CB 0.105 30.406 30.300 0.000 0.000 0.896 27 R HN -0.115 nan 8.270 nan 0.000 0.464 28 R N 1.845 122.296 120.500 -0.081 0.000 2.288 28 R HA 0.134 4.474 4.340 -0.000 0.000 0.330 28 R C -2.634 173.492 176.300 -0.290 0.000 1.069 28 R CA -2.289 53.660 56.100 -0.251 0.000 0.941 28 R CB 0.147 30.183 30.300 -0.440 0.000 0.998 28 R HN -0.202 nan 8.270 nan 0.000 0.452 29 P HA 0.122 nan 4.420 nan 0.000 0.265 29 P C 0.442 177.676 177.300 -0.110 0.000 1.193 29 P CA 1.062 64.097 63.100 -0.108 0.000 0.765 29 P CB 0.967 32.616 31.700 -0.084 0.000 0.823 30 G N 1.287 110.092 108.800 0.008 0.000 2.213 30 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.226 30 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.226 30 G C -0.463 174.609 174.900 0.287 0.000 0.992 30 G CA -0.493 44.664 45.100 0.095 0.000 0.632 30 G HN 0.392 nan 8.290 nan 0.000 0.511 31 Y N 1.515 121.811 120.300 -0.007 0.000 2.328 31 Y HA 0.730 5.280 4.550 0.000 0.000 0.337 31 Y C 0.512 176.408 175.900 -0.008 0.000 1.008 31 Y CA -1.293 56.802 58.100 -0.009 0.000 1.129 31 Y CB 1.666 40.119 38.460 -0.011 0.000 1.185 31 Y HN 0.587 nan 8.280 nan 0.000 0.476 32 A N 3.887 126.764 122.820 0.095 0.000 2.343 32 A HA 0.660 4.980 4.320 -0.000 0.000 0.308 32 A C -1.091 176.497 177.584 0.007 0.000 1.092 32 A CA -0.704 51.362 52.037 0.048 0.000 0.751 32 A CB 0.749 19.767 19.000 0.030 0.000 1.203 32 A HN 0.482 nan 8.150 nan 0.000 0.452 33 V N 2.893 122.815 119.914 0.014 0.000 2.637 33 V HA 0.137 4.257 4.120 -0.000 0.000 0.296 33 V C 0.856 176.946 176.094 -0.007 0.000 1.046 33 V CA 0.392 62.691 62.300 -0.002 0.000 1.066 33 V CB 1.397 33.228 31.823 0.014 0.000 0.968 33 V HN 0.753 nan 8.190 nan 0.000 0.483 34 V N 3.708 123.610 119.914 -0.020 0.000 3.548 34 V HA 0.627 4.747 4.120 -0.000 0.000 0.279 34 V C 0.381 176.460 176.094 -0.025 0.000 1.446 34 V CA 0.950 63.235 62.300 -0.025 0.000 1.023 34 V CB 0.749 32.548 31.823 -0.041 0.000 0.820 34 V HN 0.986 nan 8.190 nan 0.000 0.438 35 A N -0.040 122.768 122.820 -0.020 0.000 2.599 35 A HA 0.751 5.071 4.320 -0.000 0.000 0.294 35 A C -1.415 176.168 177.584 -0.001 0.000 1.055 35 A CA -0.565 51.463 52.037 -0.015 0.000 0.683 35 A CB 1.307 20.290 19.000 -0.029 0.000 1.278 35 A HN 0.164 nan 8.150 nan 0.000 0.412 36 E N 0.083 120.286 120.200 0.005 0.000 2.263 36 E HA 0.613 4.963 4.350 -0.000 0.000 0.268 36 E C -0.578 176.031 176.600 0.016 0.000 0.884 36 E CA -0.704 55.707 56.400 0.018 0.000 0.766 36 E CB 2.370 32.085 29.700 0.024 0.000 1.196 36 E HN 1.075 nan 8.360 nan 0.000 0.416 37 A N 1.265 124.098 122.820 0.021 0.000 2.380 37 A HA 0.775 5.095 4.320 -0.000 0.000 0.315 37 A C -0.095 177.497 177.584 0.013 0.000 1.101 37 A CA -0.375 51.672 52.037 0.017 0.000 0.771 37 A CB 1.563 20.578 19.000 0.026 0.000 1.287 37 A HN 0.648 nan 8.150 nan 0.000 0.436 38 A N 0.693 123.514 122.820 0.001 0.000 2.538 38 A HA 0.553 4.873 4.320 -0.000 0.000 0.269 38 A C 0.004 177.571 177.584 -0.027 0.000 1.231 38 A CA 0.793 52.819 52.037 -0.019 0.000 0.948 38 A CB -0.141 18.844 19.000 -0.026 0.000 1.110 38 A HN 1.040 nan 8.150 nan 0.000 0.529 39 D N -3.405 116.990 120.400 -0.009 0.000 2.725 39 D HA 0.425 5.065 4.640 -0.000 0.000 0.292 39 D C 0.563 176.870 176.300 0.012 0.000 1.288 39 D CA 0.205 54.198 54.000 -0.012 0.000 0.784 39 D CB 0.731 41.520 40.800 -0.017 0.000 1.308 39 D HN 0.018 nan 8.370 nan 0.000 0.429 40 A N 0.313 123.139 122.820 0.010 0.000 1.872 40 A HA 0.241 4.561 4.320 -0.000 0.000 0.214 40 A C 2.019 179.650 177.584 0.079 0.000 1.187 40 A CA 2.218 54.278 52.037 0.039 0.000 0.614 40 A CB -1.380 17.630 19.000 0.017 0.000 0.826 40 A HN 0.727 nan 8.150 nan 0.000 0.442 41 G N -0.288 108.539 108.800 0.045 0.000 2.469 41 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 41 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 41 G C 1.495 176.461 174.900 0.109 0.000 1.150 41 G CA 1.275 46.418 45.100 0.073 0.000 0.763 41 G HN 0.679 nan 8.290 nan 0.000 0.561 42 E N 0.440 120.679 120.200 0.064 0.000 2.072 42 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 42 E C 2.790 179.429 176.600 0.064 0.000 0.985 42 E CA 0.935 57.365 56.400 0.050 0.000 0.801 42 E CB -0.289 29.426 29.700 0.024 0.000 0.750 42 E HN 0.319 nan 8.360 nan 0.000 0.452 43 A N 0.436 123.302 122.820 0.075 0.000 1.917 43 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 43 A C 2.062 179.716 177.584 0.116 0.000 1.182 43 A CA 1.704 53.792 52.037 0.086 0.000 0.633 43 A CB -1.005 18.043 19.000 0.080 0.000 0.819 43 A HN 0.624 nan 8.150 nan 0.000 0.448 44 Y N 0.381 120.682 120.300 0.001 0.000 2.133 44 Y HA -0.195 4.355 4.550 0.000 0.000 0.287 44 Y C 2.596 178.426 175.900 -0.117 0.000 1.134 44 Y CA 2.045 60.107 58.100 -0.063 0.000 1.133 44 Y CB -0.258 38.190 38.460 -0.020 0.000 0.987 44 Y HN 0.240 nan 8.280 nan 0.000 0.502 45 R N 0.175 120.739 120.500 0.107 0.000 2.096 45 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 45 R C 2.241 178.463 176.300 -0.130 0.000 1.139 45 R CA 2.135 58.209 56.100 -0.043 0.000 0.952 45 R CB -0.830 29.489 30.300 0.032 0.000 0.854 45 R HN 0.408 nan 8.270 nan 0.000 0.436 46 L N -0.710 120.479 121.223 -0.058 0.000 2.093 46 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 46 L C 2.470 179.262 176.870 -0.131 0.000 1.085 46 L CA 1.134 55.927 54.840 -0.079 0.000 0.755 46 L CB -0.619 41.417 42.059 -0.037 0.000 0.904 46 L HN 0.172 nan 8.230 nan 0.000 0.435 47 Y N 1.285 121.440 120.300 -0.243 0.000 2.128 47 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 47 Y C 2.849 178.504 175.900 -0.408 0.000 1.154 47 Y CA 1.599 59.536 58.100 -0.271 0.000 1.149 47 Y CB -0.209 38.078 38.460 -0.288 0.000 0.976 47 Y HN -0.041 nan 8.280 nan 0.000 0.505 48 R N 0.087 120.270 120.500 -0.529 0.000 2.119 48 R HA -0.227 4.113 4.340 -0.000 0.000 0.246 48 R C 2.045 178.085 176.300 -0.433 0.000 1.146 48 R CA 2.195 57.776 56.100 -0.864 0.000 0.962 48 R CB -0.276 29.436 30.300 -0.980 0.000 0.863 48 R HN 0.565 nan 8.270 nan 0.000 0.442 49 E N -1.525 118.493 120.200 -0.303 0.000 2.340 49 E HA -0.039 4.311 4.350 -0.000 0.000 0.194 49 E C 1.406 177.906 176.600 -0.165 0.000 0.996 49 E CA 1.351 57.642 56.400 -0.183 0.000 0.869 49 E CB 0.528 30.147 29.700 -0.135 0.000 0.835 49 E HN 0.460 nan 8.360 nan 0.000 0.493 50 T N -2.093 112.326 114.554 -0.224 0.000 2.955 50 T HA -0.037 4.313 4.350 -0.000 0.000 0.251 50 T C 0.923 175.464 174.700 -0.264 0.000 1.002 50 T CA 0.399 62.382 62.100 -0.194 0.000 0.970 50 T CB 0.032 68.800 68.868 -0.166 0.000 1.091 50 T HN 0.117 nan 8.240 nan 0.000 0.495 51 T N 1.953 116.222 114.554 -0.474 0.000 3.110 51 T HA -0.121 4.229 4.350 -0.000 0.000 0.445 51 T C -2.187 172.293 174.700 -0.367 0.000 0.772 51 T CA 0.004 61.755 62.100 -0.583 0.000 2.271 51 T CB -1.905 66.817 68.868 -0.243 0.000 1.657 51 T HN 0.464 nan 8.240 nan 0.000 0.594 52 P HA 0.380 nan 4.420 nan 0.000 0.277 52 P C 0.581 177.822 177.300 -0.098 0.000 1.271 52 P CA -0.427 62.569 63.100 -0.174 0.000 0.795 52 P CB 0.869 32.493 31.700 -0.126 0.000 1.101 53 D N -0.415 119.942 120.400 -0.072 0.000 2.213 53 D HA 0.091 4.731 4.640 -0.000 0.000 0.205 53 D C 0.882 177.175 176.300 -0.011 0.000 0.961 53 D CA 1.187 55.163 54.000 -0.040 0.000 0.853 53 D CB 0.519 41.279 40.800 -0.068 0.000 0.967 53 D HN 0.293 nan 8.370 nan 0.000 0.496 54 I N 0.203 120.752 120.570 -0.035 0.000 2.994 54 I HA 0.241 4.411 4.170 -0.000 0.000 0.306 54 I C -1.709 174.413 176.117 0.008 0.000 1.195 54 I CA -0.830 60.466 61.300 -0.007 0.000 1.001 54 I CB 2.774 40.734 38.000 -0.066 0.000 1.244 54 I HN -0.385 nan 8.210 nan 0.000 0.437 55 V N 6.030 125.966 119.914 0.037 0.000 2.680 55 V HA 0.518 4.638 4.120 -0.000 0.000 0.309 55 V C -0.693 175.397 176.094 -0.005 0.000 1.052 55 V CA -0.591 61.731 62.300 0.037 0.000 0.908 55 V CB 2.080 33.959 31.823 0.093 0.000 1.001 55 V HN 0.415 nan 8.190 nan 0.000 0.431 56 V N 5.609 125.511 119.914 -0.019 0.000 2.444 56 V HA 0.625 4.745 4.120 -0.000 0.000 0.294 56 V C -0.308 175.791 176.094 0.009 0.000 1.022 56 V CA -0.330 61.942 62.300 -0.046 0.000 0.850 56 V CB 1.553 33.303 31.823 -0.122 0.000 0.992 56 V HN 0.894 nan 8.190 nan 0.000 0.426 57 M N 3.237 122.853 119.600 0.028 0.000 2.371 57 M HA 0.525 5.005 4.480 -0.000 0.000 0.287 57 M C -1.539 174.772 176.300 0.019 0.000 1.149 57 M CA -0.540 54.777 55.300 0.029 0.000 0.929 57 M CB 2.235 34.843 32.600 0.012 0.000 1.683 57 M HN 0.553 nan 8.290 nan 0.000 0.470 58 D N 2.306 122.709 120.400 0.006 0.000 2.357 58 D HA 0.133 4.773 4.640 -0.000 0.000 0.242 58 D C 0.741 176.997 176.300 -0.074 0.000 1.153 58 D CA -0.116 53.858 54.000 -0.045 0.000 0.918 58 D CB 1.253 42.036 40.800 -0.028 0.000 1.181 58 D HN 0.629 nan 8.370 nan 0.000 0.435 59 L N 0.775 121.925 121.223 -0.121 0.000 2.109 59 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 59 L C 0.495 177.298 176.870 -0.111 0.000 1.086 59 L CA 1.432 56.202 54.840 -0.117 0.000 0.760 59 L CB 0.085 42.055 42.059 -0.149 0.000 0.910 59 L HN 0.235 nan 8.230 nan 0.000 0.437 60 T N 1.784 116.276 114.554 -0.104 0.000 2.821 60 T HA 0.566 4.916 4.350 -0.000 0.000 0.307 60 T C -0.441 174.212 174.700 -0.077 0.000 1.034 60 T CA -0.385 61.658 62.100 -0.095 0.000 0.953 60 T CB 0.848 69.657 68.868 -0.097 0.000 0.968 60 T HN 0.017 nan 8.240 nan 0.000 0.462 61 L N 3.724 124.903 121.223 -0.073 0.000 2.286 61 L HA 0.656 4.996 4.340 -0.000 0.000 0.265 61 L C -2.227 174.601 176.870 -0.070 0.000 1.012 61 L CA -2.951 51.841 54.840 -0.081 0.000 0.818 61 L CB 0.814 42.836 42.059 -0.061 0.000 1.337 61 L HN 0.271 nan 8.230 nan 0.000 0.438 62 P HA 0.210 nan 4.420 nan 0.000 0.271 62 P C 0.369 177.641 177.300 -0.046 0.000 1.233 62 P CA 0.673 63.739 63.100 -0.057 0.000 0.764 62 P CB 0.981 32.647 31.700 -0.056 0.000 0.825 63 G N 5.012 113.787 108.800 -0.042 0.000 2.848 63 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.246 63 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.246 63 G C -2.591 172.285 174.900 -0.040 0.000 1.374 63 G CA -0.366 44.711 45.100 -0.039 0.000 0.982 63 G HN 0.627 nan 8.290 nan 0.000 0.563 64 P HA 0.633 nan 4.420 nan 0.000 0.290 64 P C 0.276 177.556 177.300 -0.033 0.000 1.275 64 P CA 0.635 63.712 63.100 -0.039 0.000 0.841 64 P CB 1.468 33.137 31.700 -0.052 0.000 1.042 65 G N 0.075 108.859 108.800 -0.027 0.000 2.971 65 G HA2 0.457 4.417 3.960 -0.000 0.000 0.235 65 G HA3 0.457 4.417 3.960 -0.000 0.000 0.235 65 G C 0.976 175.868 174.900 -0.014 0.000 1.351 65 G CA -0.313 44.768 45.100 -0.031 0.000 1.039 65 G HN 0.459 nan 8.290 nan 0.000 0.563 66 G N -0.734 108.054 108.800 -0.019 0.000 2.470 66 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.220 66 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.220 66 G C 1.504 176.410 174.900 0.011 0.000 1.121 66 G CA 1.213 46.309 45.100 -0.007 0.000 0.766 66 G HN 0.411 nan 8.290 nan 0.000 0.553 67 I N -0.479 120.103 120.570 0.021 0.000 2.556 67 I HA 0.167 4.337 4.170 -0.000 0.000 0.251 67 I C 2.490 178.632 176.117 0.042 0.000 1.105 67 I CA 0.810 62.134 61.300 0.041 0.000 1.436 67 I CB 0.184 38.223 38.000 0.065 0.000 1.139 67 I HN 0.044 nan 8.210 nan 0.000 0.438 68 E N 1.267 121.486 120.200 0.032 0.000 2.097 68 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 68 E C 2.171 178.800 176.600 0.049 0.000 1.000 68 E CA 1.774 58.188 56.400 0.023 0.000 0.804 68 E CB -0.600 29.094 29.700 -0.010 0.000 0.740 68 E HN 0.621 nan 8.360 nan 0.000 0.454 69 A N 0.024 122.874 122.820 0.050 0.000 1.972 69 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 69 A C 2.346 179.989 177.584 0.098 0.000 1.169 69 A CA 1.916 54.009 52.037 0.094 0.000 0.635 69 A CB -0.842 18.199 19.000 0.068 0.000 0.810 69 A HN 0.258 nan 8.150 nan 0.000 0.446 70 T N 0.021 114.609 114.554 0.056 0.000 2.708 70 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 70 T C 2.077 176.813 174.700 0.060 0.000 1.037 70 T CA 1.742 63.862 62.100 0.035 0.000 1.146 70 T CB -0.265 68.619 68.868 0.026 0.000 0.865 70 T HN 0.813 nan 8.240 nan 0.000 0.435 71 R N 0.124 120.673 120.500 0.082 0.000 2.115 71 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 71 R C 2.247 178.642 176.300 0.158 0.000 1.111 71 R CA 1.540 57.697 56.100 0.094 0.000 0.976 71 R CB -0.600 29.746 30.300 0.076 0.000 0.870 71 R HN 0.368 nan 8.270 nan 0.000 0.445 72 H N 1.392 120.496 119.070 0.057 0.000 2.261 72 H HA 0.007 4.563 4.556 -0.000 0.000 0.301 72 H C 1.953 177.432 175.328 0.252 0.000 1.067 72 H CA 2.230 58.338 56.048 0.100 0.000 1.297 72 H CB -0.340 29.424 29.762 0.004 0.000 1.377 72 H HN 0.136 nan 8.280 nan 0.000 0.492 73 I N 0.284 120.956 120.570 0.170 0.000 2.145 73 I HA -0.354 3.816 4.170 -0.000 0.000 0.244 73 I C 2.577 178.654 176.117 -0.066 0.000 1.075 73 I CA 1.707 62.956 61.300 -0.085 0.000 1.332 73 I CB -0.287 37.520 38.000 -0.322 0.000 1.033 73 I HN 0.286 nan 8.210 nan 0.000 0.410 74 R N 0.201 120.695 120.500 -0.010 0.000 2.189 74 R HA -0.188 4.152 4.340 -0.000 0.000 0.223 74 R C 2.194 178.531 176.300 0.061 0.000 1.092 74 R CA 1.097 57.203 56.100 0.008 0.000 0.989 74 R CB -0.261 30.051 30.300 0.020 0.000 0.876 74 R HN 0.576 nan 8.270 nan 0.000 0.457 75 Q N -0.382 119.489 119.800 0.118 0.000 2.311 75 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 75 Q C 1.620 177.712 176.000 0.152 0.000 0.954 75 Q CA 0.971 56.851 55.803 0.129 0.000 0.885 75 Q CB -0.057 28.782 28.738 0.169 0.000 0.963 75 Q HN 0.457 nan 8.270 nan 0.000 0.471 76 W N 0.920 122.217 121.300 -0.005 0.000 2.574 76 W HA 0.152 4.812 4.660 -0.000 0.000 0.282 76 W C -0.297 176.204 176.519 -0.030 0.000 1.197 76 W CA 0.765 58.098 57.345 -0.020 0.000 1.376 76 W CB 0.641 30.035 29.460 -0.109 0.000 1.091 76 W HN 0.051 nan 8.180 nan 0.000 0.569 77 D N -0.753 119.729 120.400 0.136 0.000 2.469 77 D HA 0.247 4.887 4.640 -0.000 0.000 0.251 77 D C 1.000 177.307 176.300 0.011 0.000 1.173 77 D CA -0.226 53.784 54.000 0.017 0.000 0.882 77 D CB 1.181 42.172 40.800 0.317 0.000 1.129 77 D HN 0.100 nan 8.370 nan 0.000 0.549 78 G N 2.168 110.954 108.800 -0.023 0.000 2.848 78 G HA2 0.198 4.158 3.960 -0.000 0.000 0.208 78 G HA3 0.198 4.158 3.960 -0.000 0.000 0.208 78 G C 0.826 175.733 174.900 0.012 0.000 1.152 78 G CA 0.423 45.521 45.100 -0.003 0.000 0.789 78 G HN 0.515 nan 8.290 nan 0.000 0.531 79 A N -0.358 122.478 122.820 0.027 0.000 2.538 79 A HA 0.772 5.092 4.320 -0.000 0.000 0.269 79 A C 1.221 178.849 177.584 0.074 0.000 1.231 79 A CA 0.461 52.524 52.037 0.044 0.000 0.948 79 A CB 0.073 19.095 19.000 0.037 0.000 1.110 79 A HN 0.612 nan 8.150 nan 0.000 0.529 80 A N 0.686 123.552 122.820 0.077 0.000 2.540 80 A HA 0.417 4.737 4.320 -0.000 0.000 0.239 80 A C 0.307 177.933 177.584 0.071 0.000 1.061 80 A CA 0.158 52.255 52.037 0.101 0.000 0.758 80 A CB -0.093 18.838 19.000 -0.115 0.000 0.991 80 A HN 0.520 nan 8.150 nan 0.000 0.502 81 R N 1.641 122.200 120.500 0.098 0.000 2.215 81 R HA 0.471 4.811 4.340 -0.000 0.000 0.337 81 R C -1.316 175.018 176.300 0.057 0.000 1.010 81 R CA -0.123 56.018 56.100 0.069 0.000 0.871 81 R CB 0.783 31.119 30.300 0.059 0.000 1.134 81 R HN 0.596 nan 8.270 nan 0.000 0.477 82 I N 3.467 124.060 120.570 0.039 0.000 2.377 82 I HA 0.234 4.404 4.170 -0.000 0.000 0.293 82 I C -0.837 175.290 176.117 0.016 0.000 0.987 82 I CA -0.806 60.507 61.300 0.021 0.000 1.185 82 I CB 1.657 39.658 38.000 0.002 0.000 1.341 82 I HN 0.357 nan 8.210 nan 0.000 0.455 83 L N 8.139 129.360 121.223 -0.002 0.000 2.287 83 L HA 0.622 4.962 4.340 -0.000 0.000 0.287 83 L C -0.805 176.043 176.870 -0.037 0.000 1.022 83 L CA -0.067 54.767 54.840 -0.012 0.000 0.814 83 L CB 0.761 42.799 42.059 -0.035 0.000 1.217 83 L HN 0.388 nan 8.230 nan 0.000 0.420 84 I N 5.684 126.203 120.570 -0.085 0.000 2.396 84 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 84 I C -0.843 175.142 176.117 -0.220 0.000 0.999 84 I CA 0.201 61.399 61.300 -0.170 0.000 1.310 84 I CB 1.195 39.053 38.000 -0.237 0.000 1.404 84 I HN 0.559 nan 8.210 nan 0.000 0.496 85 F N 6.013 125.744 119.950 -0.365 0.000 2.585 85 F HA 0.666 5.193 4.527 -0.000 0.000 0.319 85 F C -0.507 175.106 175.800 -0.312 0.000 1.165 85 F CA -0.326 57.471 58.000 -0.337 0.000 0.949 85 F CB 1.537 40.371 39.000 -0.277 0.000 1.218 85 F HN 0.437 nan 8.300 nan 0.000 0.453 86 T N 5.040 119.173 114.554 -0.701 0.000 2.886 86 T HA 0.286 4.636 4.350 -0.000 0.000 0.330 86 T C -0.053 174.410 174.700 -0.395 0.000 1.488 86 T CA -0.475 61.330 62.100 -0.491 0.000 1.054 86 T CB 1.512 70.187 68.868 -0.322 0.000 1.348 86 T HN 0.756 nan 8.240 nan 0.000 0.489 87 M N 2.450 121.900 119.600 -0.249 0.000 2.541 87 M HA 0.242 4.722 4.480 -0.000 0.000 0.252 87 M C 0.558 176.841 176.300 -0.027 0.000 1.125 87 M CA 0.555 55.766 55.300 -0.149 0.000 1.091 87 M CB -0.203 32.328 32.600 -0.116 0.000 1.420 87 M HN 0.636 nan 8.290 nan 0.000 0.486 88 H N 1.705 120.712 119.070 -0.104 0.000 2.502 88 H HA 0.319 4.875 4.556 0.000 0.000 0.327 88 H C -0.941 174.440 175.328 0.088 0.000 1.099 88 H CA -0.360 55.669 56.048 -0.032 0.000 1.323 88 H CB 0.744 30.435 29.762 -0.117 0.000 1.450 88 H HN 0.398 nan 8.280 nan 0.000 0.502 89 Q N 3.376 122.908 119.800 -0.446 0.000 2.495 89 Q HA 0.680 5.020 4.340 -0.000 0.000 0.283 89 Q C -0.942 174.897 176.000 -0.270 0.000 1.097 89 Q CA -1.329 54.324 55.803 -0.251 0.000 0.836 89 Q CB 3.128 31.830 28.738 -0.059 0.000 1.426 89 Q HN 0.840 nan 8.270 nan 0.000 0.459 90 G N -0.200 108.547 108.800 -0.089 0.000 2.307 90 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.348 90 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.348 90 G C -0.154 174.697 174.900 -0.081 0.000 1.603 90 G CA -0.232 44.828 45.100 -0.066 0.000 0.961 90 G HN 0.408 nan 8.290 nan 0.000 0.686 91 S N -0.051 115.601 115.700 -0.079 0.000 2.407 91 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 91 S C 2.801 177.319 174.600 -0.137 0.000 1.036 91 S CA 2.691 60.836 58.200 -0.092 0.000 1.013 91 S CB -0.321 62.840 63.200 -0.066 0.000 0.820 91 S HN 1.545 nan 8.310 nan 0.000 0.476 92 A N 0.497 123.207 122.820 -0.182 0.000 1.858 92 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 92 A C 1.830 179.223 177.584 -0.319 0.000 1.190 92 A CA 1.460 53.313 52.037 -0.307 0.000 0.617 92 A CB -0.890 17.809 19.000 -0.502 0.000 0.827 92 A HN 0.553 nan 8.150 nan 0.000 0.443 93 F N -0.251 119.661 119.950 -0.064 0.000 2.367 93 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 93 F C 2.710 178.369 175.800 -0.234 0.000 1.094 93 F CA 0.576 58.553 58.000 -0.038 0.000 1.409 93 F CB -0.091 38.980 39.000 0.118 0.000 1.064 93 F HN 0.262 nan 8.300 nan 0.000 0.528 94 A N 0.316 122.915 122.820 -0.369 0.000 1.930 94 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 94 A C 2.172 179.626 177.584 -0.216 0.000 1.175 94 A CA 1.227 52.758 52.037 -0.844 0.000 0.627 94 A CB -0.886 17.575 19.000 -0.898 0.000 0.815 94 A HN 0.386 nan 8.150 nan 0.000 0.443 95 L N -0.982 120.215 121.223 -0.044 0.000 2.072 95 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 95 L C 2.581 179.499 176.870 0.079 0.000 1.079 95 L CA 1.534 56.437 54.840 0.105 0.000 0.752 95 L CB -0.423 41.658 42.059 0.035 0.000 0.906 95 L HN 0.350 nan 8.230 nan 0.000 0.436 96 K N 0.133 120.549 120.400 0.027 0.000 2.026 96 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 96 K C 2.225 178.859 176.600 0.058 0.000 1.048 96 K CA 1.396 57.718 56.287 0.057 0.000 0.929 96 K CB -0.326 32.221 32.500 0.080 0.000 0.713 96 K HN 0.273 nan 8.250 nan 0.000 0.439 97 A N 1.399 124.233 122.820 0.023 0.000 1.852 97 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 97 A C 2.021 179.538 177.584 -0.112 0.000 1.215 97 A CA 1.981 53.981 52.037 -0.062 0.000 0.641 97 A CB -1.206 17.745 19.000 -0.081 0.000 0.838 97 A HN 0.257 nan 8.150 nan 0.000 0.450 98 F N 0.830 120.821 119.950 0.069 0.000 2.120 98 F HA -0.227 4.300 4.527 0.000 0.000 0.300 98 F C 2.452 178.277 175.800 0.041 0.000 1.095 98 F CA 1.815 59.846 58.000 0.052 0.000 1.249 98 F CB -0.766 38.251 39.000 0.029 0.000 0.995 98 F HN 0.427 nan 8.300 nan 0.000 0.480 99 E N 0.396 120.715 120.200 0.199 0.000 2.110 99 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 99 E C 2.373 179.030 176.600 0.094 0.000 0.988 99 E CA 1.069 57.543 56.400 0.124 0.000 0.804 99 E CB -0.565 29.186 29.700 0.085 0.000 0.745 99 E HN 0.410 nan 8.360 nan 0.000 0.458 100 A N 0.913 123.781 122.820 0.080 0.000 2.070 100 A HA 0.076 4.396 4.320 -0.000 0.000 0.220 100 A C 1.901 179.526 177.584 0.068 0.000 1.159 100 A CA 1.276 53.352 52.037 0.065 0.000 0.656 100 A CB -0.437 18.595 19.000 0.054 0.000 0.800 100 A HN 0.434 nan 8.150 nan 0.000 0.453 101 G N -2.853 106.001 108.800 0.090 0.000 2.145 101 G HA2 0.269 4.229 3.960 -0.000 0.000 0.145 101 G HA3 0.269 4.229 3.960 -0.000 0.000 0.145 101 G C 0.202 175.160 174.900 0.096 0.000 1.017 101 G CA 0.109 45.268 45.100 0.098 0.000 0.682 101 G HN 1.388 nan 8.290 nan 0.000 0.504 102 A N -0.171 122.691 122.820 0.070 0.000 2.287 102 A HA 0.825 5.145 4.320 -0.000 0.000 0.273 102 A C 1.381 179.062 177.584 0.162 0.000 1.091 102 A CA 0.835 52.896 52.037 0.040 0.000 0.817 102 A CB 0.828 19.784 19.000 -0.074 0.000 1.069 102 A HN 0.837 nan 8.150 nan 0.000 0.492 103 S N -0.628 115.161 115.700 0.149 0.000 2.511 103 S HA 0.418 4.888 4.470 -0.000 0.000 0.214 103 S C 0.673 175.441 174.600 0.280 0.000 0.997 103 S CA 0.513 58.842 58.200 0.214 0.000 0.908 103 S CB 0.224 63.500 63.200 0.126 0.000 0.803 103 S HN 1.352 nan 8.310 nan 0.000 0.504 104 G N -0.054 108.873 108.800 0.211 0.000 2.623 104 G HA2 0.583 4.543 3.960 -0.000 0.000 0.290 104 G HA3 0.583 4.543 3.960 -0.000 0.000 0.290 104 G C -2.314 172.670 174.900 0.139 0.000 1.437 104 G CA -0.568 44.682 45.100 0.251 0.000 0.798 104 G HN 0.110 nan 8.290 nan 0.000 0.488 105 Y N -0.119 120.230 120.300 0.083 0.000 2.358 105 Y HA 0.579 5.129 4.550 -0.000 0.000 0.324 105 Y C -1.379 174.581 175.900 0.100 0.000 1.123 105 Y CA -0.665 57.443 58.100 0.012 0.000 1.067 105 Y CB 2.089 40.478 38.460 -0.118 0.000 1.230 105 Y HN 0.567 nan 8.280 nan 0.000 0.429 106 V N 4.861 124.714 119.914 -0.102 0.000 2.752 106 V HA 0.368 4.488 4.120 -0.000 0.000 0.302 106 V C -0.598 175.498 176.094 0.004 0.000 1.133 106 V CA -0.597 61.762 62.300 0.098 0.000 0.919 106 V CB 2.470 34.406 31.823 0.188 0.000 1.026 106 V HN 0.827 nan 8.190 nan 0.000 0.429 107 T N 1.329 115.907 114.554 0.040 0.000 2.913 107 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 107 T C 0.640 175.264 174.700 -0.126 0.000 1.008 107 T CA -0.757 61.296 62.100 -0.078 0.000 1.067 107 T CB 1.404 70.273 68.868 0.002 0.000 0.996 107 T HN 0.618 nan 8.240 nan 0.000 0.513 108 K N 0.890 121.092 120.400 -0.330 0.000 2.551 108 K HA 0.041 4.361 4.320 -0.000 0.000 0.192 108 K C 1.371 177.929 176.600 -0.070 0.000 1.027 108 K CA 0.404 56.474 56.287 -0.361 0.000 1.059 108 K CB -0.008 32.167 32.500 -0.542 0.000 0.831 108 K HN 0.750 nan 8.250 nan 0.000 0.508 109 S N -1.136 114.547 115.700 -0.027 0.000 2.578 109 S HA 0.105 4.575 4.470 -0.000 0.000 0.228 109 S C 0.676 175.299 174.600 0.039 0.000 1.022 109 S CA -0.672 57.535 58.200 0.012 0.000 0.967 109 S CB 0.334 63.533 63.200 -0.001 0.000 0.914 109 S HN -0.001 nan 8.310 nan 0.000 0.515 110 S N 2.800 118.533 115.700 0.054 0.000 2.606 110 S HA 0.181 4.651 4.470 -0.000 0.000 0.257 110 S C -0.001 174.644 174.600 0.075 0.000 1.327 110 S CA -0.470 57.770 58.200 0.066 0.000 0.984 110 S CB -0.075 63.174 63.200 0.081 0.000 0.941 110 S HN 0.473 nan 8.310 nan 0.000 0.576 111 D N 2.379 122.819 120.400 0.066 0.000 2.752 111 D HA -0.049 4.591 4.640 -0.000 0.000 0.225 111 D C -0.990 175.361 176.300 0.085 0.000 1.104 111 D CA -1.230 52.809 54.000 0.065 0.000 0.832 111 D CB 0.588 41.420 40.800 0.054 0.000 1.161 111 D HN 0.115 nan 8.370 nan 0.000 0.505 112 P HA -0.285 nan 4.420 nan 0.000 0.216 112 P C 1.115 178.473 177.300 0.097 0.000 1.167 112 P CA 2.290 65.457 63.100 0.111 0.000 0.914 112 P CB -0.195 31.558 31.700 0.089 0.000 0.793 113 A N 0.131 122.991 122.820 0.067 0.000 2.117 113 A HA -0.278 4.042 4.320 -0.000 0.000 0.224 113 A C 2.268 179.880 177.584 0.046 0.000 1.167 113 A CA 1.975 54.041 52.037 0.048 0.000 0.664 113 A CB -1.131 17.892 19.000 0.037 0.000 0.811 113 A HN 0.172 nan 8.150 nan 0.000 0.470 114 E N -0.762 119.474 120.200 0.061 0.000 2.085 114 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 114 E C 1.957 178.577 176.600 0.034 0.000 0.994 114 E CA 1.362 57.798 56.400 0.060 0.000 0.801 114 E CB -0.494 29.261 29.700 0.090 0.000 0.743 114 E HN 0.596 nan 8.360 nan 0.000 0.453 115 L N 0.798 122.023 121.223 0.003 0.000 1.956 115 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 115 L C 2.427 179.254 176.870 -0.071 0.000 1.073 115 L CA 1.632 56.396 54.840 -0.126 0.000 0.762 115 L CB -0.964 40.922 42.059 -0.287 0.000 0.889 115 L HN -0.068 nan 8.230 nan 0.000 0.433 116 V N 0.030 119.934 119.914 -0.017 0.000 2.370 116 V HA -0.390 3.730 4.120 -0.000 0.000 0.252 116 V C 2.619 178.748 176.094 0.059 0.000 1.068 116 V CA 2.259 64.587 62.300 0.048 0.000 1.061 116 V CB -0.947 30.898 31.823 0.037 0.000 0.656 116 V HN 0.632 nan 8.190 nan 0.000 0.455 117 Q N -0.251 119.571 119.800 0.036 0.000 2.079 117 Q HA -0.109 4.231 4.340 -0.000 0.000 0.200 117 Q C 2.467 178.498 176.000 0.051 0.000 0.974 117 Q CA 1.622 57.451 55.803 0.043 0.000 0.840 117 Q CB -0.391 28.370 28.738 0.038 0.000 0.898 117 Q HN 0.676 nan 8.270 nan 0.000 0.430 118 A N 1.136 123.980 122.820 0.040 0.000 1.930 118 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 118 A C 2.061 179.667 177.584 0.037 0.000 1.175 118 A CA 0.891 52.954 52.037 0.044 0.000 0.627 118 A CB -0.566 18.458 19.000 0.040 0.000 0.815 118 A HN 0.273 nan 8.150 nan 0.000 0.443 119 I N -0.368 120.217 120.570 0.024 0.000 2.226 119 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 119 I C 2.464 178.629 176.117 0.082 0.000 1.100 119 I CA 1.673 62.987 61.300 0.023 0.000 1.374 119 I CB -0.490 37.523 38.000 0.022 0.000 1.057 119 I HN 0.453 nan 8.210 nan 0.000 0.413 120 E N 0.768 121.052 120.200 0.140 0.000 2.110 120 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 120 E C 2.272 178.931 176.600 0.097 0.000 0.988 120 E CA 1.287 57.785 56.400 0.164 0.000 0.804 120 E CB -0.096 29.677 29.700 0.122 0.000 0.745 120 E HN 0.523 nan 8.360 nan 0.000 0.458 121 A N 0.912 123.776 122.820 0.072 0.000 1.903 121 A HA -0.060 4.260 4.320 -0.000 0.000 0.213 121 A C 2.120 179.738 177.584 0.056 0.000 1.185 121 A CA 0.485 52.558 52.037 0.059 0.000 0.628 121 A CB -0.389 18.644 19.000 0.055 0.000 0.830 121 A HN 0.090 nan 8.150 nan 0.000 0.446 122 I N 0.149 120.753 120.570 0.057 0.000 2.151 122 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 122 I C 2.243 178.383 176.117 0.040 0.000 1.080 122 I CA 1.357 62.688 61.300 0.052 0.000 1.339 122 I CB -0.296 37.732 38.000 0.047 0.000 1.039 122 I HN 0.294 nan 8.210 nan 0.000 0.409 123 L N 0.217 121.461 121.223 0.034 0.000 2.187 123 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 123 L C 2.294 179.188 176.870 0.040 0.000 1.100 123 L CA 1.028 55.885 54.840 0.028 0.000 0.765 123 L CB -0.604 41.469 42.059 0.023 0.000 0.904 123 L HN 0.254 nan 8.230 nan 0.000 0.437 124 A N -0.497 122.351 122.820 0.046 0.000 2.278 124 A HA 0.378 4.698 4.320 -0.000 0.000 0.212 124 A C 1.664 179.268 177.584 0.033 0.000 1.213 124 A CA 0.557 52.617 52.037 0.040 0.000 0.840 124 A CB -0.413 18.611 19.000 0.041 0.000 0.866 124 A HN 0.485 nan 8.150 nan 0.000 0.489 125 G N -0.442 108.379 108.800 0.035 0.000 2.143 125 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 125 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 125 G C 0.232 175.152 174.900 0.033 0.000 0.991 125 G CA 0.374 45.494 45.100 0.033 0.000 0.689 125 G HN 0.647 nan 8.290 nan 0.000 0.522 126 R N -0.493 120.030 120.500 0.037 0.000 2.598 126 R HA 0.653 4.993 4.340 -0.000 0.000 0.279 126 R C 0.602 176.932 176.300 0.050 0.000 0.984 126 R CA -0.796 55.325 56.100 0.034 0.000 0.999 126 R CB 1.176 31.494 30.300 0.031 0.000 1.114 126 R HN 0.376 nan 8.270 nan 0.000 0.493 127 R N 0.592 121.119 120.500 0.046 0.000 2.573 127 R HA 0.649 4.989 4.340 -0.000 0.000 0.272 127 R C -1.397 174.965 176.300 0.103 0.000 1.009 127 R CA -0.308 55.841 56.100 0.082 0.000 1.059 127 R CB 1.492 31.814 30.300 0.035 0.000 1.112 127 R HN 0.686 nan 8.270 nan 0.000 0.517 128 A N 4.014 126.946 122.820 0.186 0.000 2.449 128 A HA 0.646 4.966 4.320 -0.000 0.000 0.302 128 A C -1.095 176.640 177.584 0.251 0.000 1.048 128 A CA -0.910 51.230 52.037 0.171 0.000 0.708 128 A CB 1.622 20.697 19.000 0.126 0.000 1.274 128 A HN 0.724 nan 8.150 nan 0.000 0.410 129 M N 1.895 121.612 119.600 0.195 0.000 2.386 129 M HA 0.358 4.838 4.480 -0.000 0.000 0.293 129 M C 0.045 176.446 176.300 0.168 0.000 1.120 129 M CA -0.507 54.933 55.300 0.233 0.000 0.909 129 M CB 2.666 35.383 32.600 0.194 0.000 1.661 129 M HN 0.837 nan 8.290 nan 0.000 0.452 130 S N 1.832 117.642 115.700 0.182 0.000 2.580 130 S HA 0.323 4.793 4.470 -0.000 0.000 0.274 130 S C -1.797 172.866 174.600 0.106 0.000 1.329 130 S CA -1.084 57.195 58.200 0.131 0.000 1.036 130 S CB 0.311 63.589 63.200 0.129 0.000 0.919 130 S HN 0.562 nan 8.310 nan 0.000 0.515 131 P HA -0.267 nan 4.420 nan 0.000 0.218 131 P C 1.103 178.438 177.300 0.057 0.000 1.152 131 P CA 1.895 65.031 63.100 0.059 0.000 0.857 131 P CB -0.153 31.576 31.700 0.048 0.000 0.787 132 D N 0.196 120.633 120.400 0.062 0.000 2.117 132 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 132 D C 2.015 178.351 176.300 0.060 0.000 0.987 132 D CA 1.039 55.071 54.000 0.055 0.000 0.829 132 D CB -1.119 39.712 40.800 0.053 0.000 0.961 132 D HN 0.184 nan 8.370 nan 0.000 0.460 133 I N 1.584 122.209 120.570 0.092 0.000 2.315 133 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 133 I C 2.788 178.942 176.117 0.062 0.000 1.117 133 I CA 1.098 62.452 61.300 0.090 0.000 1.404 133 I CB -0.470 37.629 38.000 0.165 0.000 1.071 133 I HN 0.088 nan 8.210 nan 0.000 0.419 134 A N -0.312 122.548 122.820 0.067 0.000 1.883 134 A HA -0.333 3.987 4.320 -0.000 0.000 0.217 134 A C 2.279 179.875 177.584 0.020 0.000 1.186 134 A CA 2.174 54.234 52.037 0.039 0.000 0.624 134 A CB -0.814 18.208 19.000 0.037 0.000 0.822 134 A HN 0.424 nan 8.150 nan 0.000 0.444 135 Q N -0.220 119.594 119.800 0.024 0.000 2.077 135 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 135 Q C 1.896 177.900 176.000 0.007 0.000 0.989 135 Q CA 2.483 58.295 55.803 0.015 0.000 0.853 135 Q CB -0.306 28.443 28.738 0.019 0.000 0.907 135 Q HN 0.785 nan 8.270 nan 0.000 0.418 136 E N -0.458 119.747 120.200 0.009 0.000 2.072 136 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 136 E C 2.023 178.616 176.600 -0.012 0.000 0.985 136 E CA 1.287 57.685 56.400 -0.003 0.000 0.801 136 E CB -0.148 29.548 29.700 -0.006 0.000 0.750 136 E HN 0.401 nan 8.360 nan 0.000 0.452 137 I N 1.029 121.592 120.570 -0.012 0.000 2.163 137 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 137 I C 2.496 178.601 176.117 -0.020 0.000 1.085 137 I CA 1.082 62.370 61.300 -0.020 0.000 1.347 137 I CB -0.334 37.655 38.000 -0.019 0.000 1.044 137 I HN 0.122 nan 8.210 nan 0.000 0.408 138 A N 0.292 123.104 122.820 -0.014 0.000 1.898 138 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 138 A C 2.183 179.759 177.584 -0.012 0.000 1.181 138 A CA 1.831 53.860 52.037 -0.015 0.000 0.620 138 A CB -0.544 18.450 19.000 -0.010 0.000 0.819 138 A HN 0.378 nan 8.150 nan 0.000 0.442 139 E N 0.018 120.212 120.200 -0.009 0.000 2.265 139 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 139 E C 1.732 178.325 176.600 -0.012 0.000 0.996 139 E CA 1.541 57.936 56.400 -0.008 0.000 0.832 139 E CB -0.162 29.535 29.700 -0.005 0.000 0.756 139 E HN 0.682 nan 8.360 nan 0.000 0.491 140 E N -0.631 119.559 120.200 -0.016 0.000 2.086 140 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 140 E C 1.933 178.522 176.600 -0.019 0.000 0.975 140 E CA 0.853 57.241 56.400 -0.020 0.000 0.813 140 E CB -0.055 29.629 29.700 -0.027 0.000 0.768 140 E HN 0.087 nan 8.360 nan 0.000 0.457 141 R N -0.283 120.205 120.500 -0.020 0.000 2.189 141 R HA -0.051 4.289 4.340 -0.000 0.000 0.223 141 R C 1.622 177.913 176.300 -0.015 0.000 1.092 141 R CA 0.926 57.015 56.100 -0.019 0.000 0.989 141 R CB -0.234 30.053 30.300 -0.022 0.000 0.876 141 R HN 0.079 nan 8.270 nan 0.000 0.457 142 V N 1.345 121.251 119.914 -0.013 0.000 2.453 142 V HA -0.107 4.013 4.120 -0.000 0.000 0.247 142 V C 0.829 176.917 176.094 -0.010 0.000 1.048 142 V CA 1.140 63.434 62.300 -0.011 0.000 1.049 142 V CB -0.450 31.367 31.823 -0.009 0.000 0.672 142 V HN 0.387 nan 8.190 nan 0.000 0.457 143 E N 0.000 120.193 120.200 -0.011 0.000 2.725 143 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 143 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 143 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440