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 3hx7_1_o DATA FIRST_RESID 2 DATA SEQUENCE SSQIRQNYST DVEAAVNSLV NLYLQASYTY LSLGFYFDRD DVALEGVSHF DATA SEQUENCE FRELAEEKRE GYERLLKMQN QRGGRALFQD IKKPAEDEWG KTPDAMKAAM DATA SEQUENCE ALEKKLNQAL LDLHALGSAR TDPHLCDFLE THFLDEEVKL IKKMGDHLTN DATA SEQUENCE LHRLG 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 0.000 174.606 174.600 0.010 0.000 1.055 2 S CA 0.000 58.205 58.200 0.009 0.000 1.107 2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 3 S N 2.145 117.855 115.700 0.016 0.000 2.568 3 S HA 0.148 4.618 4.470 -0.000 0.000 0.282 3 S C 1.336 175.939 174.600 0.006 0.000 1.338 3 S CA 0.468 58.675 58.200 0.011 0.000 1.045 3 S CB 0.977 64.186 63.200 0.015 0.000 0.873 3 S HN 0.820 nan 8.310 nan 0.000 0.516 4 Q N 2.986 122.785 119.800 -0.001 0.000 2.135 4 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 4 Q C 1.550 177.544 176.000 -0.010 0.000 0.981 4 Q CA 2.110 57.911 55.803 -0.005 0.000 0.856 4 Q CB -0.226 28.508 28.738 -0.007 0.000 0.902 4 Q HN 0.934 nan 8.270 nan 0.000 0.425 5 I N -2.526 118.035 120.570 -0.015 0.000 3.956 5 I HA 0.242 4.412 4.170 -0.000 0.000 0.333 5 I C 0.561 176.661 176.117 -0.028 0.000 1.302 5 I CA -0.529 60.755 61.300 -0.027 0.000 1.122 5 I CB 0.094 38.070 38.000 -0.041 0.000 1.013 5 I HN -0.086 nan 8.210 nan 0.000 0.405 6 R N 3.094 123.590 120.500 -0.006 0.000 2.484 6 R HA 0.172 4.512 4.340 -0.000 0.000 0.293 6 R C -0.594 175.720 176.300 0.022 0.000 1.023 6 R CA 0.472 56.584 56.100 0.019 0.000 1.037 6 R CB 0.411 30.744 30.300 0.055 0.000 0.951 6 R HN 0.543 nan 8.270 nan 0.000 0.418 7 Q N 3.527 123.345 119.800 0.031 0.000 2.364 7 Q HA 0.042 4.382 4.340 -0.000 0.000 0.251 7 Q C -0.981 175.055 176.000 0.059 0.000 0.927 7 Q CA -0.372 55.449 55.803 0.031 0.000 0.924 7 Q CB 1.082 29.819 28.738 -0.002 0.000 1.419 7 Q HN 0.829 nan 8.270 nan 0.000 0.427 8 N N 1.967 120.710 118.700 0.071 0.000 2.741 8 N HA -0.265 4.475 4.740 -0.000 0.000 0.250 8 N C -1.987 173.622 175.510 0.165 0.000 1.115 8 N CA 0.988 54.089 53.050 0.086 0.000 0.724 8 N CB -0.742 37.784 38.487 0.064 0.000 1.090 8 N HN 0.547 nan 8.380 nan 0.000 0.558 9 Y N 1.300 121.597 120.300 -0.005 0.000 2.587 9 Y HA 0.447 4.997 4.550 -0.000 0.000 0.328 9 Y C 0.031 175.923 175.900 -0.014 0.000 0.980 9 Y CA -1.085 57.010 58.100 -0.008 0.000 1.272 9 Y CB 0.104 38.556 38.460 -0.013 0.000 1.094 9 Y HN 0.236 nan 8.280 nan 0.000 0.503 10 S N 1.431 117.035 115.700 -0.161 0.000 2.572 10 S HA 0.032 4.502 4.470 -0.000 0.000 0.279 10 S C 1.309 175.704 174.600 -0.343 0.000 1.341 10 S CA 0.045 58.129 58.200 -0.194 0.000 1.043 10 S CB 1.026 64.150 63.200 -0.127 0.000 0.887 10 S HN 0.746 nan 8.310 nan 0.000 0.516 11 T N -0.781 113.644 114.554 -0.214 0.000 2.881 11 T HA -0.129 4.221 4.350 -0.000 0.000 0.270 11 T C 0.897 175.480 174.700 -0.194 0.000 1.068 11 T CA 1.249 63.229 62.100 -0.200 0.000 1.131 11 T CB -0.541 68.260 68.868 -0.112 0.000 0.871 11 T HN 0.639 nan 8.240 nan 0.000 0.479 12 D N 1.457 121.758 120.400 -0.164 0.000 2.097 12 D HA -0.041 4.598 4.640 -0.000 0.000 0.197 12 D C 2.361 178.569 176.300 -0.154 0.000 0.984 12 D CA 0.824 54.749 54.000 -0.125 0.000 0.826 12 D CB -0.530 40.217 40.800 -0.088 0.000 0.973 12 D HN 0.327 nan 8.370 nan 0.000 0.460 13 V N 1.272 121.052 119.914 -0.224 0.000 2.358 13 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 13 V C 2.519 178.440 176.094 -0.289 0.000 1.047 13 V CA 1.740 63.901 62.300 -0.230 0.000 1.035 13 V CB -0.522 31.154 31.823 -0.246 0.000 0.658 13 V HN 0.212 nan 8.190 nan 0.000 0.452 14 E N 0.480 120.373 120.200 -0.512 0.000 2.058 14 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 14 E C 2.212 178.726 176.600 -0.143 0.000 0.997 14 E CA 1.672 57.860 56.400 -0.354 0.000 0.801 14 E CB -0.254 29.236 29.700 -0.350 0.000 0.746 14 E HN 0.558 nan 8.360 nan 0.000 0.450 15 A N 1.245 123.981 122.820 -0.139 0.000 1.858 15 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 15 A C 2.473 180.022 177.584 -0.057 0.000 1.190 15 A CA 1.948 53.934 52.037 -0.084 0.000 0.617 15 A CB -1.012 17.942 19.000 -0.077 0.000 0.827 15 A HN 0.441 nan 8.150 nan 0.000 0.443 16 A N -0.634 122.151 122.820 -0.059 0.000 1.948 16 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 16 A C 2.246 179.826 177.584 -0.006 0.000 1.177 16 A CA 1.976 53.996 52.037 -0.028 0.000 0.636 16 A CB -0.927 18.055 19.000 -0.029 0.000 0.815 16 A HN 0.398 nan 8.150 nan 0.000 0.449 17 V N 0.798 120.708 119.914 -0.007 0.000 2.270 17 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 17 V C 2.289 178.397 176.094 0.022 0.000 1.043 17 V CA 2.031 64.347 62.300 0.026 0.000 1.014 17 V CB -0.881 30.978 31.823 0.059 0.000 0.645 17 V HN 0.578 nan 8.190 nan 0.000 0.447 18 N N 0.025 118.717 118.700 -0.014 0.000 2.205 18 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 18 N C 2.154 177.663 175.510 -0.001 0.000 1.015 18 N CA 1.813 54.838 53.050 -0.041 0.000 0.862 18 N CB -0.256 38.176 38.487 -0.090 0.000 0.986 18 N HN 0.506 nan 8.380 nan 0.000 0.429 19 S N 1.063 116.768 115.700 0.009 0.000 2.345 19 S HA -0.085 4.385 4.470 -0.000 0.000 0.220 19 S C 1.904 176.540 174.600 0.060 0.000 1.031 19 S CA 0.579 58.795 58.200 0.026 0.000 0.996 19 S CB -0.360 62.848 63.200 0.014 0.000 0.882 19 S HN 0.201 nan 8.310 nan 0.000 0.445 20 L N 2.015 123.283 121.223 0.075 0.000 2.187 20 L HA 0.010 4.350 4.340 -0.000 0.000 0.213 20 L C 2.202 179.219 176.870 0.246 0.000 1.100 20 L CA 1.415 56.337 54.840 0.137 0.000 0.765 20 L CB -0.831 41.299 42.059 0.118 0.000 0.904 20 L HN 0.268 nan 8.230 nan 0.000 0.437 21 V N 0.067 120.090 119.914 0.183 0.000 2.237 21 V HA -0.314 3.806 4.120 -0.000 0.000 0.245 21 V C 2.515 178.725 176.094 0.193 0.000 1.046 21 V CA 2.092 64.525 62.300 0.222 0.000 1.007 21 V CB -0.918 30.992 31.823 0.146 0.000 0.638 21 V HN 0.648 nan 8.190 nan 0.000 0.445 22 N N 0.196 118.971 118.700 0.125 0.000 2.104 22 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 22 N C 1.917 177.483 175.510 0.093 0.000 1.024 22 N CA 1.606 54.711 53.050 0.091 0.000 0.853 22 N CB -0.137 38.394 38.487 0.075 0.000 1.008 22 N HN 0.353 nan 8.380 nan 0.000 0.424 23 L N 0.632 121.912 121.223 0.095 0.000 2.079 23 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 23 L C 1.783 178.669 176.870 0.027 0.000 1.081 23 L CA 1.570 56.434 54.840 0.039 0.000 0.752 23 L CB -1.050 41.007 42.059 -0.004 0.000 0.896 23 L HN 0.196 nan 8.230 nan 0.000 0.433 24 Y N -1.341 119.045 120.300 0.143 0.000 2.243 24 Y HA -0.147 4.403 4.550 -0.000 0.000 0.293 24 Y C 2.381 178.449 175.900 0.280 0.000 1.124 24 Y CA 1.317 59.563 58.100 0.243 0.000 1.159 24 Y CB -0.098 38.563 38.460 0.336 0.000 1.008 24 Y HN 0.091 nan 8.280 nan 0.000 0.527 25 L N -0.187 121.198 121.223 0.271 0.000 2.042 25 L HA -0.308 4.032 4.340 -0.000 0.000 0.210 25 L C 2.603 179.568 176.870 0.157 0.000 1.076 25 L CA 1.706 56.572 54.840 0.043 0.000 0.749 25 L CB -0.505 41.429 42.059 -0.208 0.000 0.893 25 L HN 0.295 nan 8.230 nan 0.000 0.432 26 Q N -0.388 119.497 119.800 0.142 0.000 2.020 26 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 26 Q C 2.282 178.371 176.000 0.149 0.000 0.982 26 Q CA 1.883 57.779 55.803 0.154 0.000 0.838 26 Q CB -0.136 28.655 28.738 0.088 0.000 0.899 26 Q HN 0.544 nan 8.270 nan 0.000 0.423 27 A N 0.090 122.975 122.820 0.108 0.000 1.933 27 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 27 A C 2.173 179.885 177.584 0.214 0.000 1.175 27 A CA 1.852 53.929 52.037 0.067 0.000 0.628 27 A CB -0.946 18.083 19.000 0.049 0.000 0.814 27 A HN 0.490 nan 8.150 nan 0.000 0.444 28 S N -1.770 114.137 115.700 0.345 0.000 2.353 28 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 28 S C 1.977 176.796 174.600 0.364 0.000 1.035 28 S CA 1.637 60.080 58.200 0.404 0.000 1.025 28 S CB -0.585 62.880 63.200 0.441 0.000 0.902 28 S HN 0.590 nan 8.310 nan 0.000 0.440 29 Y N 2.624 123.013 120.300 0.149 0.000 2.151 29 Y HA -0.118 4.432 4.550 -0.000 0.000 0.284 29 Y C 2.693 178.635 175.900 0.069 0.000 1.166 29 Y CA 1.923 60.089 58.100 0.109 0.000 1.163 29 Y CB -1.361 37.146 38.460 0.078 0.000 0.974 29 Y HN 0.339 nan 8.280 nan 0.000 0.511 30 T N -0.186 114.413 114.554 0.074 0.000 2.684 30 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 30 T C 1.684 176.185 174.700 -0.330 0.000 1.036 30 T CA 1.984 63.961 62.100 -0.205 0.000 1.148 30 T CB -0.758 67.887 68.868 -0.372 0.000 0.863 30 T HN 0.309 nan 8.240 nan 0.000 0.436 31 Y N 1.029 121.273 120.300 -0.093 0.000 2.224 31 Y HA 0.007 4.557 4.550 -0.000 0.000 0.289 31 Y C 2.208 178.110 175.900 0.003 0.000 1.146 31 Y CA 0.173 58.215 58.100 -0.098 0.000 1.182 31 Y CB -0.827 37.649 38.460 0.027 0.000 0.983 31 Y HN 0.115 nan 8.280 nan 0.000 0.524 32 L N -0.856 120.533 121.223 0.276 0.000 2.046 32 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 32 L C 2.483 179.565 176.870 0.353 0.000 1.077 32 L CA 2.154 57.195 54.840 0.336 0.000 0.747 32 L CB -1.280 41.024 42.059 0.409 0.000 0.896 32 L HN 0.162 nan 8.230 nan 0.000 0.432 33 S N -0.790 115.049 115.700 0.231 0.000 2.348 33 S HA -0.175 4.295 4.470 -0.000 0.000 0.221 33 S C 2.060 176.761 174.600 0.168 0.000 1.033 33 S CA 1.720 60.066 58.200 0.243 0.000 1.010 33 S CB -0.503 62.839 63.200 0.237 0.000 0.891 33 S HN 0.482 nan 8.310 nan 0.000 0.442 34 L N 1.230 122.269 121.223 -0.306 0.000 2.013 34 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 34 L C 2.786 179.765 176.870 0.182 0.000 1.073 34 L CA 1.544 56.074 54.840 -0.518 0.000 0.753 34 L CB -1.116 40.225 42.059 -1.197 0.000 0.890 34 L HN 0.502 nan 8.230 nan 0.000 0.432 35 G N -0.617 108.307 108.800 0.206 0.000 2.491 35 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 35 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 35 G C 1.395 176.370 174.900 0.126 0.000 1.180 35 G CA 0.939 46.168 45.100 0.214 0.000 0.774 35 G HN 0.306 nan 8.290 nan 0.000 0.562 36 F N -0.841 119.261 119.950 0.253 0.000 2.502 36 F HA 0.118 4.645 4.527 -0.000 0.000 0.298 36 F C 2.191 178.119 175.800 0.213 0.000 1.111 36 F CA 0.531 58.659 58.000 0.213 0.000 1.445 36 F CB -0.131 38.971 39.000 0.171 0.000 1.081 36 F HN 0.225 nan 8.300 nan 0.000 0.558 37 Y N -0.263 120.197 120.300 0.268 0.000 2.200 37 Y HA -0.218 4.332 4.550 -0.000 0.000 0.290 37 Y C 1.692 177.580 175.900 -0.020 0.000 1.137 37 Y CA 1.462 59.625 58.100 0.105 0.000 1.163 37 Y CB -0.790 37.721 38.460 0.086 0.000 0.988 37 Y HN -0.003 nan 8.280 nan 0.000 0.518 38 F N 0.112 120.138 119.950 0.127 0.000 2.699 38 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 38 F C 1.812 177.611 175.800 -0.003 0.000 1.154 38 F CA 1.288 59.301 58.000 0.023 0.000 1.457 38 F CB -0.294 38.816 39.000 0.184 0.000 1.106 38 F HN 0.140 nan 8.300 nan 0.000 0.585 39 D N -0.140 120.355 120.400 0.158 0.000 2.348 39 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 39 D C 0.759 177.106 176.300 0.079 0.000 0.998 39 D CA 0.124 54.197 54.000 0.123 0.000 0.873 39 D CB 0.182 41.069 40.800 0.145 0.000 0.925 39 D HN 0.012 nan 8.370 nan 0.000 0.524 40 R N 1.166 121.671 120.500 0.008 0.000 2.640 40 R HA -0.001 4.339 4.340 -0.000 0.000 0.270 40 R C 1.370 177.650 176.300 -0.033 0.000 1.024 40 R CA 0.621 56.703 56.100 -0.032 0.000 1.085 40 R CB 0.455 30.669 30.300 -0.142 0.000 0.963 40 R HN 0.332 nan 8.270 nan 0.000 0.426 41 D N 2.356 122.751 120.400 -0.008 0.000 2.221 41 D HA -0.206 4.434 4.640 -0.000 0.000 0.204 41 D C 0.455 176.744 176.300 -0.019 0.000 0.982 41 D CA 1.534 55.532 54.000 -0.003 0.000 0.857 41 D CB -0.069 40.735 40.800 0.007 0.000 0.934 41 D HN 0.643 nan 8.370 nan 0.000 0.475 42 D N 0.186 120.559 120.400 -0.044 0.000 2.340 42 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 42 D C 1.786 178.041 176.300 -0.075 0.000 1.039 42 D CA -0.001 53.970 54.000 -0.048 0.000 0.866 42 D CB 0.336 41.110 40.800 -0.044 0.000 0.913 42 D HN 0.280 nan 8.370 nan 0.000 0.523 43 V N 0.058 119.905 119.914 -0.112 0.000 2.911 43 V HA 0.344 4.464 4.120 -0.000 0.000 0.237 43 V C 1.174 177.268 176.094 -0.000 0.000 1.156 43 V CA 0.139 62.364 62.300 -0.125 0.000 1.180 43 V CB -0.694 30.904 31.823 -0.376 0.000 0.932 43 V HN 0.321 nan 8.190 nan 0.000 0.483 44 A N 1.110 123.937 122.820 0.011 0.000 2.203 44 A HA -0.209 4.111 4.320 -0.000 0.000 0.279 44 A C -0.070 177.565 177.584 0.085 0.000 1.396 44 A CA 0.927 52.993 52.037 0.050 0.000 0.747 44 A CB -1.806 17.212 19.000 0.030 0.000 1.151 44 A HN 0.498 nan 8.150 nan 0.000 0.345 45 L N 0.550 121.860 121.223 0.145 0.000 2.470 45 L HA 0.244 4.584 4.340 -0.000 0.000 0.253 45 L C 1.365 178.292 176.870 0.096 0.000 1.163 45 L CA -0.097 54.819 54.840 0.126 0.000 0.932 45 L CB 1.060 43.236 42.059 0.196 0.000 1.213 45 L HN 0.771 nan 8.230 nan 0.000 0.485 46 E N 1.863 122.098 120.200 0.058 0.000 2.085 46 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 46 E C 1.820 178.440 176.600 0.033 0.000 0.994 46 E CA 1.653 58.085 56.400 0.052 0.000 0.801 46 E CB 0.301 30.019 29.700 0.031 0.000 0.743 46 E HN 0.827 nan 8.360 nan 0.000 0.453 47 G N 0.667 109.457 108.800 -0.017 0.000 2.446 47 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 47 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 47 G C 1.657 176.507 174.900 -0.084 0.000 1.168 47 G CA 1.206 46.278 45.100 -0.048 0.000 0.771 47 G HN 0.250 nan 8.290 nan 0.000 0.551 48 V N 0.821 120.618 119.914 -0.195 0.000 2.358 48 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 48 V C 3.001 178.959 176.094 -0.226 0.000 1.047 48 V CA 2.134 64.177 62.300 -0.427 0.000 1.035 48 V CB -0.528 30.840 31.823 -0.759 0.000 0.658 48 V HN 0.506 nan 8.190 nan 0.000 0.452 49 S N -0.705 114.995 115.700 -0.001 0.000 2.359 49 S HA -0.323 4.147 4.470 -0.000 0.000 0.224 49 S C 2.179 176.832 174.600 0.090 0.000 1.035 49 S CA 1.997 60.292 58.200 0.159 0.000 1.018 49 S CB -0.588 62.701 63.200 0.147 0.000 0.876 49 S HN 0.753 nan 8.310 nan 0.000 0.448 50 H N -0.629 118.431 119.070 -0.017 0.000 2.353 50 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 50 H C 2.054 177.352 175.328 -0.051 0.000 1.090 50 H CA 1.899 57.925 56.048 -0.037 0.000 1.327 50 H CB -0.595 29.147 29.762 -0.034 0.000 1.383 50 H HN 0.598 nan 8.280 nan 0.000 0.508 51 F N 0.487 120.348 119.950 -0.147 0.000 2.126 51 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 51 F C 2.034 177.628 175.800 -0.342 0.000 1.096 51 F CA 1.616 59.436 58.000 -0.301 0.000 1.255 51 F CB -0.748 37.948 39.000 -0.508 0.000 0.997 51 F HN 0.051 nan 8.300 nan 0.000 0.479 52 F N 0.007 119.950 119.950 -0.012 0.000 2.293 52 F HA -0.014 4.513 4.527 -0.000 0.000 0.297 52 F C 2.382 178.088 175.800 -0.158 0.000 1.089 52 F CA 0.551 58.518 58.000 -0.054 0.000 1.377 52 F CB -0.288 38.800 39.000 0.147 0.000 1.051 52 F HN -0.222 nan 8.300 nan 0.000 0.511 53 R N 0.369 120.845 120.500 -0.039 0.000 2.148 53 R HA -0.099 4.241 4.340 -0.000 0.000 0.223 53 R C 1.764 177.926 176.300 -0.231 0.000 1.088 53 R CA 1.080 57.099 56.100 -0.134 0.000 0.985 53 R CB -0.314 29.849 30.300 -0.227 0.000 0.880 53 R HN 0.419 nan 8.270 nan 0.000 0.451 54 E N 0.864 120.849 120.200 -0.358 0.000 2.046 54 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 54 E C 2.020 178.410 176.600 -0.351 0.000 0.982 54 E CA 0.788 56.973 56.400 -0.359 0.000 0.800 54 E CB -0.066 29.399 29.700 -0.390 0.000 0.756 54 E HN 0.211 nan 8.360 nan 0.000 0.449 55 L N 0.868 121.790 121.223 -0.503 0.000 2.127 55 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 55 L C 2.506 179.106 176.870 -0.449 0.000 1.089 55 L CA 0.895 55.340 54.840 -0.658 0.000 0.757 55 L CB -0.385 40.957 42.059 -1.195 0.000 0.899 55 L HN 0.162 nan 8.230 nan 0.000 0.434 56 A N -0.389 122.304 122.820 -0.212 0.000 1.902 56 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 56 A C 2.195 179.788 177.584 0.015 0.000 1.181 56 A CA 1.871 53.932 52.037 0.040 0.000 0.623 56 A CB -0.384 18.679 19.000 0.106 0.000 0.818 56 A HN 0.328 nan 8.150 nan 0.000 0.443 57 E N 0.023 120.182 120.200 -0.068 0.000 2.152 57 E HA -0.085 4.264 4.350 -0.000 0.000 0.192 57 E C 1.947 178.485 176.600 -0.103 0.000 0.983 57 E CA 1.160 57.514 56.400 -0.076 0.000 0.818 57 E CB -0.156 29.486 29.700 -0.095 0.000 0.758 57 E HN 0.721 nan 8.360 nan 0.000 0.467 58 E N -0.020 120.105 120.200 -0.125 0.000 2.106 58 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 58 E C 1.752 178.327 176.600 -0.041 0.000 0.984 58 E CA 0.724 57.055 56.400 -0.114 0.000 0.806 58 E CB 0.063 29.675 29.700 -0.147 0.000 0.750 58 E HN 0.033 nan 8.360 nan 0.000 0.458 59 K N 0.839 121.269 120.400 0.049 0.000 2.103 59 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 59 K C 2.027 178.691 176.600 0.106 0.000 1.052 59 K CA 0.618 57.063 56.287 0.263 0.000 0.945 59 K CB -0.255 32.490 32.500 0.408 0.000 0.722 59 K HN 0.059 nan 8.250 nan 0.000 0.443 60 R N 1.526 121.971 120.500 -0.091 0.000 2.096 60 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 60 R C 1.751 177.610 176.300 -0.734 0.000 1.127 60 R CA 1.463 57.219 56.100 -0.573 0.000 0.968 60 R CB 0.064 30.217 30.300 -0.245 0.000 0.861 60 R HN 0.235 nan 8.270 nan 0.000 0.440 61 E N -0.919 119.071 120.200 -0.351 0.000 2.110 61 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 61 E C 1.871 178.310 176.600 -0.268 0.000 0.988 61 E CA 1.071 57.303 56.400 -0.280 0.000 0.804 61 E CB -0.186 29.391 29.700 -0.206 0.000 0.745 61 E HN 0.567 nan 8.360 nan 0.000 0.458 62 G N 1.091 109.746 108.800 -0.242 0.000 2.446 62 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 62 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 62 G C 1.503 176.362 174.900 -0.069 0.000 1.168 62 G CA 1.316 46.310 45.100 -0.177 0.000 0.771 62 G HN 0.432 nan 8.290 nan 0.000 0.551 63 Y N 0.004 120.284 120.300 -0.033 0.000 2.337 63 Y HA 0.308 4.858 4.550 -0.000 0.000 0.293 63 Y C 2.318 178.281 175.900 0.105 0.000 1.123 63 Y CA 0.910 59.052 58.100 0.070 0.000 1.201 63 Y CB -0.549 38.013 38.460 0.171 0.000 1.011 63 Y HN 0.284 nan 8.280 nan 0.000 0.545 64 E N 0.769 120.933 120.200 -0.060 0.000 2.051 64 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 64 E C 2.351 178.990 176.600 0.066 0.000 0.991 64 E CA 1.173 57.589 56.400 0.026 0.000 0.799 64 E CB -0.149 29.475 29.700 -0.127 0.000 0.748 64 E HN 0.456 nan 8.360 nan 0.000 0.449 65 R N 0.496 121.016 120.500 0.032 0.000 2.083 65 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 65 R C 2.332 178.790 176.300 0.264 0.000 1.137 65 R CA 1.195 57.353 56.100 0.096 0.000 0.951 65 R CB -0.241 30.053 30.300 -0.009 0.000 0.851 65 R HN 0.172 nan 8.270 nan 0.000 0.434 66 L N 0.537 121.953 121.223 0.321 0.000 2.046 66 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 66 L C 2.411 179.353 176.870 0.119 0.000 1.077 66 L CA 1.144 56.146 54.840 0.270 0.000 0.747 66 L CB -0.301 41.890 42.059 0.220 0.000 0.896 66 L HN 0.285 nan 8.230 nan 0.000 0.432 67 L N -0.655 120.660 121.223 0.154 0.000 2.141 67 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 67 L C 2.561 179.463 176.870 0.054 0.000 1.094 67 L CA 1.172 56.082 54.840 0.116 0.000 0.763 67 L CB -0.342 41.846 42.059 0.214 0.000 0.908 67 L HN 0.202 nan 8.230 nan 0.000 0.437 68 K N -0.500 119.931 120.400 0.051 0.000 2.025 68 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 68 K C 2.140 178.705 176.600 -0.058 0.000 1.049 68 K CA 1.250 57.543 56.287 0.010 0.000 0.933 68 K CB -0.208 32.305 32.500 0.021 0.000 0.714 68 K HN 0.140 nan 8.250 nan 0.000 0.438 69 M N 1.367 120.891 119.600 -0.127 0.000 2.202 69 M HA -0.228 4.252 4.480 -0.000 0.000 0.262 69 M C 2.105 178.236 176.300 -0.282 0.000 1.063 69 M CA 1.786 56.886 55.300 -0.333 0.000 1.097 69 M CB -0.251 31.804 32.600 -0.907 0.000 1.382 69 M HN 0.083 nan 8.290 nan 0.000 0.413 70 Q N 0.922 120.624 119.800 -0.164 0.000 2.020 70 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 70 Q C 1.560 177.494 176.000 -0.110 0.000 0.982 70 Q CA 2.338 58.081 55.803 -0.099 0.000 0.838 70 Q CB -0.297 28.430 28.738 -0.019 0.000 0.899 70 Q HN 0.511 nan 8.270 nan 0.000 0.423 71 N N -0.164 118.491 118.700 -0.076 0.000 2.244 71 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 71 N C 1.592 177.047 175.510 -0.091 0.000 1.016 71 N CA 1.222 54.237 53.050 -0.059 0.000 0.866 71 N CB -0.131 38.340 38.487 -0.027 0.000 0.980 71 N HN 0.413 nan 8.380 nan 0.000 0.430 72 Q N -0.018 119.711 119.800 -0.119 0.000 2.084 72 Q HA -0.005 4.335 4.340 -0.000 0.000 0.202 72 Q C 1.600 177.487 176.000 -0.188 0.000 0.978 72 Q CA 0.917 56.644 55.803 -0.128 0.000 0.844 72 Q CB 0.070 28.742 28.738 -0.110 0.000 0.898 72 Q HN 0.211 nan 8.270 nan 0.000 0.426 73 R N -1.062 119.249 120.500 -0.314 0.000 2.189 73 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 73 R C 1.468 177.584 176.300 -0.307 0.000 1.074 73 R CA 1.091 56.898 56.100 -0.488 0.000 0.991 73 R CB -0.015 29.550 30.300 -1.224 0.000 0.883 73 R HN 0.515 nan 8.270 nan 0.000 0.457 74 G N -0.980 107.716 108.800 -0.173 0.000 2.192 74 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.193 74 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.193 74 G C 0.482 175.416 174.900 0.056 0.000 0.999 74 G CA -0.165 44.913 45.100 -0.036 0.000 0.659 74 G HN 0.612 nan 8.290 nan 0.000 0.503 75 G N 0.085 108.958 108.800 0.123 0.000 2.527 75 G HA2 0.521 4.481 3.960 -0.000 0.000 0.248 75 G HA3 0.521 4.481 3.960 -0.000 0.000 0.248 75 G C -0.006 174.936 174.900 0.071 0.000 1.231 75 G CA -0.421 44.811 45.100 0.221 0.000 0.838 75 G HN 0.288 nan 8.290 nan 0.000 0.570 76 R N 0.429 120.947 120.500 0.031 0.000 2.312 76 R HA 0.483 4.823 4.340 -0.000 0.000 0.311 76 R C 0.211 176.466 176.300 -0.075 0.000 1.004 76 R CA -0.605 55.482 56.100 -0.021 0.000 0.902 76 R CB 1.453 31.740 30.300 -0.021 0.000 1.073 76 R HN 0.580 nan 8.270 nan 0.000 0.457 77 A N 4.506 127.247 122.820 -0.131 0.000 2.409 77 A HA 0.463 4.783 4.320 -0.000 0.000 0.262 77 A C -0.199 177.143 177.584 -0.404 0.000 1.113 77 A CA -0.292 51.563 52.037 -0.303 0.000 0.790 77 A CB 0.260 19.032 19.000 -0.381 0.000 1.046 77 A HN 0.624 nan 8.150 nan 0.000 0.496 78 L N 2.850 123.804 121.223 -0.448 0.000 2.376 78 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 78 L C -1.250 175.395 176.870 -0.375 0.000 0.987 78 L CA -0.319 54.328 54.840 -0.321 0.000 0.828 78 L CB 1.520 43.493 42.059 -0.143 0.000 1.249 78 L HN 0.662 nan 8.230 nan 0.000 0.409 79 F N 1.774 121.720 119.950 -0.006 0.000 2.399 79 F HA 0.540 5.066 4.527 -0.000 0.000 0.334 79 F C 0.438 176.229 175.800 -0.015 0.000 1.097 79 F CA -0.531 57.459 58.000 -0.017 0.000 1.076 79 F CB 1.346 40.330 39.000 -0.027 0.000 1.162 79 F HN 0.362 nan 8.300 nan 0.000 0.495 80 Q N 0.710 120.622 119.800 0.188 0.000 2.416 80 Q HA 0.318 4.658 4.340 -0.000 0.000 0.279 80 Q C -1.185 174.862 176.000 0.079 0.000 1.101 80 Q CA -1.094 54.768 55.803 0.099 0.000 0.830 80 Q CB 1.634 30.409 28.738 0.063 0.000 1.402 80 Q HN 0.568 nan 8.270 nan 0.000 0.445 81 D N 0.495 120.926 120.400 0.051 0.000 2.419 81 D HA 0.112 4.752 4.640 -0.000 0.000 0.236 81 D C -0.196 176.131 176.300 0.045 0.000 1.165 81 D CA 0.519 54.541 54.000 0.037 0.000 0.882 81 D CB 0.491 41.312 40.800 0.035 0.000 1.201 81 D HN 0.247 nan 8.370 nan 0.000 0.443 82 I N 1.910 122.506 120.570 0.043 0.000 2.307 82 I HA 0.127 4.297 4.170 -0.000 0.000 0.289 82 I C 0.523 176.732 176.117 0.154 0.000 1.021 82 I CA -0.717 60.632 61.300 0.081 0.000 1.224 82 I CB 0.742 38.763 38.000 0.036 0.000 1.376 82 I HN 0.076 nan 8.210 nan 0.000 0.470 83 K N 6.814 127.290 120.400 0.126 0.000 2.451 83 K HA 0.044 4.364 4.320 -0.000 0.000 0.280 83 K C 0.260 176.935 176.600 0.125 0.000 1.020 83 K CA -0.152 56.196 56.287 0.103 0.000 1.008 83 K CB 0.634 33.167 32.500 0.054 0.000 0.917 83 K HN 0.552 nan 8.250 nan 0.000 0.478 84 K N 3.296 123.731 120.400 0.058 0.000 2.397 84 K HA 0.107 4.426 4.320 -0.000 0.000 0.265 84 K C -2.452 174.035 176.600 -0.188 0.000 0.982 84 K CA -1.189 55.016 56.287 -0.138 0.000 0.931 84 K CB -0.150 32.289 32.500 -0.102 0.000 0.943 84 K HN 0.153 nan 8.250 nan 0.000 0.501 85 P HA -0.033 nan 4.420 nan 0.000 0.268 85 P C 0.056 177.324 177.300 -0.054 0.000 1.205 85 P CA 0.041 63.094 63.100 -0.077 0.000 0.771 85 P CB 0.941 32.674 31.700 0.054 0.000 0.858 86 A N 2.576 125.405 122.820 0.014 0.000 1.997 86 A HA -0.176 4.144 4.320 -0.000 0.000 0.221 86 A C 0.928 178.314 177.584 -0.330 0.000 1.172 86 A CA 1.682 53.655 52.037 -0.107 0.000 0.645 86 A CB -0.465 18.516 19.000 -0.031 0.000 0.813 86 A HN 0.549 nan 8.150 nan 0.000 0.454 87 E N -1.892 117.899 120.200 -0.682 0.000 2.355 87 E HA 0.398 4.748 4.350 -0.000 0.000 0.261 87 E C -0.761 175.373 176.600 -0.778 0.000 0.943 87 E CA -0.587 55.235 56.400 -0.962 0.000 0.806 87 E CB 0.918 29.601 29.700 -1.696 0.000 1.286 87 E HN 0.145 nan 8.360 nan 0.000 0.424 88 D N 0.048 120.062 120.400 -0.643 0.000 2.479 88 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 88 D C -0.501 175.565 176.300 -0.390 0.000 1.104 88 D CA 0.446 54.227 54.000 -0.364 0.000 0.849 88 D CB 1.079 41.752 40.800 -0.212 0.000 1.072 88 D HN 0.272 nan 8.370 nan 0.000 0.502 89 E N -0.866 118.916 120.200 -0.696 0.000 2.331 89 E HA 0.273 4.623 4.350 -0.000 0.000 0.275 89 E C -0.595 175.282 176.600 -1.205 0.000 0.895 89 E CA -0.610 55.366 56.400 -0.706 0.000 0.753 89 E CB 1.818 31.363 29.700 -0.258 0.000 1.216 89 E HN -0.019 nan 8.360 nan 0.000 0.434 90 W N 1.681 122.119 121.300 -1.438 0.000 3.005 90 W HA 0.355 5.015 4.660 -0.000 0.000 0.374 90 W C 1.048 177.280 176.519 -0.479 0.000 1.076 90 W CA 0.376 57.211 57.345 -0.849 0.000 1.794 90 W CB 0.835 29.852 29.460 -0.739 0.000 1.113 90 W HN 0.950 nan 8.180 nan 0.000 0.584 91 G N 1.476 110.132 108.800 -0.240 0.000 2.527 91 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.268 91 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.268 91 G C 0.142 175.189 174.900 0.245 0.000 1.175 91 G CA -0.148 44.998 45.100 0.077 0.000 0.962 91 G HN 0.104 nan 8.290 nan 0.000 0.560 92 K N 0.101 120.633 120.400 0.220 0.000 2.090 92 K HA 0.563 4.883 4.320 -0.000 0.000 0.249 92 K C 1.860 178.690 176.600 0.383 0.000 0.995 92 K CA 0.050 56.502 56.287 0.276 0.000 0.914 92 K CB 0.695 33.297 32.500 0.170 0.000 1.057 92 K HN 0.508 nan 8.250 nan 0.000 0.462 93 T N 1.529 116.331 114.554 0.415 0.000 2.624 93 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 93 T C -1.136 173.704 174.700 0.234 0.000 1.041 93 T CA 1.568 63.877 62.100 0.348 0.000 1.159 93 T CB -0.967 67.969 68.868 0.114 0.000 0.863 93 T HN 0.496 nan 8.240 nan 0.000 0.434 94 P HA -0.057 nan 4.420 nan 0.000 0.216 94 P C 1.187 178.583 177.300 0.161 0.000 1.150 94 P CA 1.048 64.226 63.100 0.130 0.000 0.837 94 P CB -0.085 31.671 31.700 0.092 0.000 0.786 95 D N -0.709 119.799 120.400 0.180 0.000 2.097 95 D HA -0.120 4.520 4.640 -0.000 0.000 0.195 95 D C 2.001 178.433 176.300 0.221 0.000 0.989 95 D CA 1.616 55.719 54.000 0.172 0.000 0.827 95 D CB -0.588 40.302 40.800 0.149 0.000 0.966 95 D HN 0.055 nan 8.370 nan 0.000 0.456 96 A N 0.868 123.875 122.820 0.312 0.000 1.902 96 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 96 A C 2.151 179.924 177.584 0.314 0.000 1.181 96 A CA 1.560 53.791 52.037 0.323 0.000 0.623 96 A CB -0.502 18.835 19.000 0.563 0.000 0.818 96 A HN 0.118 nan 8.150 nan 0.000 0.443 97 M N 0.002 119.812 119.600 0.351 0.000 2.149 97 M HA -0.114 4.365 4.480 -0.000 0.000 0.261 97 M C 1.810 178.250 176.300 0.233 0.000 1.064 97 M CA 1.768 57.252 55.300 0.307 0.000 1.102 97 M CB -0.459 32.230 32.600 0.148 0.000 1.369 97 M HN 0.390 nan 8.290 nan 0.000 0.408 98 K N -0.838 119.672 120.400 0.183 0.000 2.097 98 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 98 K C 1.973 178.652 176.600 0.132 0.000 1.050 98 K CA 1.243 57.616 56.287 0.143 0.000 0.938 98 K CB -0.367 32.206 32.500 0.121 0.000 0.718 98 K HN 0.420 nan 8.250 nan 0.000 0.442 99 A N 1.515 124.418 122.820 0.138 0.000 1.902 99 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 99 A C 2.354 179.960 177.584 0.037 0.000 1.181 99 A CA 1.969 54.067 52.037 0.103 0.000 0.623 99 A CB -0.688 18.403 19.000 0.152 0.000 0.818 99 A HN 0.338 nan 8.150 nan 0.000 0.443 100 A N -0.821 122.044 122.820 0.077 0.000 1.873 100 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 100 A C 2.194 179.891 177.584 0.188 0.000 1.186 100 A CA 2.152 54.271 52.037 0.137 0.000 0.616 100 A CB -0.541 18.752 19.000 0.489 0.000 0.823 100 A HN 0.663 nan 8.150 nan 0.000 0.442 101 M N 0.601 120.319 119.600 0.197 0.000 2.144 101 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 101 M C 1.968 178.334 176.300 0.110 0.000 1.067 101 M CA 2.008 57.404 55.300 0.161 0.000 1.095 101 M CB -0.498 32.189 32.600 0.145 0.000 1.365 101 M HN 0.346 nan 8.290 nan 0.000 0.406 102 A N -0.206 122.667 122.820 0.087 0.000 1.897 102 A HA -0.017 4.303 4.320 -0.000 0.000 0.215 102 A C 2.083 179.691 177.584 0.040 0.000 1.181 102 A CA 1.497 53.569 52.037 0.058 0.000 0.620 102 A CB -1.111 17.920 19.000 0.051 0.000 0.821 102 A HN 0.595 nan 8.150 nan 0.000 0.443 103 L N 0.003 121.241 121.223 0.026 0.000 2.042 103 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 103 L C 2.100 178.985 176.870 0.024 0.000 1.076 103 L CA 2.367 57.200 54.840 -0.011 0.000 0.749 103 L CB -0.665 41.335 42.059 -0.099 0.000 0.893 103 L HN 0.348 nan 8.230 nan 0.000 0.432 104 E N 0.155 120.409 120.200 0.090 0.000 2.072 104 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 104 E C 2.174 178.815 176.600 0.069 0.000 0.985 104 E CA 1.165 57.629 56.400 0.107 0.000 0.801 104 E CB -0.236 29.558 29.700 0.157 0.000 0.750 104 E HN 0.584 nan 8.360 nan 0.000 0.452 105 K N 0.809 121.246 120.400 0.062 0.000 2.147 105 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 105 K C 2.183 178.801 176.600 0.029 0.000 1.049 105 K CA 0.799 57.114 56.287 0.047 0.000 0.936 105 K CB -0.032 32.495 32.500 0.046 0.000 0.722 105 K HN 0.006 nan 8.250 nan 0.000 0.446 106 K N 1.527 121.936 120.400 0.015 0.000 2.001 106 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 106 K C 2.149 178.737 176.600 -0.020 0.000 1.048 106 K CA 0.934 57.219 56.287 -0.003 0.000 0.932 106 K CB -0.068 32.423 32.500 -0.014 0.000 0.715 106 K HN 0.020 nan 8.250 nan 0.000 0.437 107 L N 1.438 122.631 121.223 -0.050 0.000 2.017 107 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 107 L C 2.556 179.423 176.870 -0.006 0.000 1.073 107 L CA 1.374 56.150 54.840 -0.106 0.000 0.745 107 L CB -0.756 41.158 42.059 -0.243 0.000 0.894 107 L HN 0.362 nan 8.230 nan 0.000 0.432 108 N N 0.104 118.828 118.700 0.039 0.000 2.094 108 N HA -0.278 4.462 4.740 -0.000 0.000 0.191 108 N C 1.885 177.426 175.510 0.053 0.000 1.023 108 N CA 1.689 54.782 53.050 0.071 0.000 0.857 108 N CB -0.113 38.417 38.487 0.071 0.000 1.013 108 N HN 0.214 nan 8.380 nan 0.000 0.426 109 Q N 0.215 120.036 119.800 0.034 0.000 2.124 109 Q HA 0.112 4.452 4.340 -0.000 0.000 0.202 109 Q C 1.881 177.900 176.000 0.031 0.000 0.977 109 Q CA 1.906 57.726 55.803 0.030 0.000 0.850 109 Q CB -0.792 27.959 28.738 0.021 0.000 0.901 109 Q HN 0.413 nan 8.270 nan 0.000 0.429 110 A N 0.136 122.969 122.820 0.022 0.000 1.933 110 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 110 A C 2.131 179.740 177.584 0.041 0.000 1.175 110 A CA 1.423 53.473 52.037 0.022 0.000 0.628 110 A CB -0.754 18.248 19.000 0.004 0.000 0.814 110 A HN 0.449 nan 8.150 nan 0.000 0.444 111 L N -0.759 120.496 121.223 0.052 0.000 1.994 111 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 111 L C 2.555 179.486 176.870 0.101 0.000 1.071 111 L CA 1.329 56.210 54.840 0.068 0.000 0.745 111 L CB -0.632 41.483 42.059 0.093 0.000 0.892 111 L HN 0.366 nan 8.230 nan 0.000 0.431 112 L N -0.551 120.722 121.223 0.084 0.000 2.127 112 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 112 L C 2.161 179.091 176.870 0.101 0.000 1.089 112 L CA 0.939 55.829 54.840 0.083 0.000 0.757 112 L CB -0.599 41.484 42.059 0.040 0.000 0.899 112 L HN 0.325 nan 8.230 nan 0.000 0.434 113 D N -0.182 120.262 120.400 0.075 0.000 2.137 113 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 113 D C 2.092 178.434 176.300 0.070 0.000 0.970 113 D CA 0.861 54.898 54.000 0.062 0.000 0.837 113 D CB -0.011 40.812 40.800 0.039 0.000 0.981 113 D HN 0.137 nan 8.370 nan 0.000 0.475 114 L N 1.045 122.311 121.223 0.071 0.000 2.083 114 L HA -0.153 4.187 4.340 -0.000 0.000 0.209 114 L C 2.152 179.064 176.870 0.071 0.000 1.083 114 L CA 1.758 56.633 54.840 0.058 0.000 0.752 114 L CB -0.803 41.287 42.059 0.052 0.000 0.899 114 L HN 0.125 nan 8.230 nan 0.000 0.433 115 H N -0.197 118.898 119.070 0.043 0.000 2.293 115 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 115 H C 1.977 177.329 175.328 0.040 0.000 1.082 115 H CA 1.717 57.796 56.048 0.050 0.000 1.308 115 H CB 0.073 29.866 29.762 0.051 0.000 1.375 115 H HN 0.432 nan 8.280 nan 0.000 0.495 116 A N 1.208 124.157 122.820 0.216 0.000 1.940 116 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 116 A C 2.576 180.197 177.584 0.061 0.000 1.176 116 A CA 1.597 53.719 52.037 0.143 0.000 0.631 116 A CB -0.867 18.194 19.000 0.101 0.000 0.814 116 A HN 0.433 nan 8.150 nan 0.000 0.446 117 L N 0.085 121.330 121.223 0.036 0.000 2.056 117 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 117 L C 2.354 179.215 176.870 -0.015 0.000 1.078 117 L CA 2.364 57.208 54.840 0.006 0.000 0.749 117 L CB -1.170 40.888 42.059 -0.002 0.000 0.901 117 L HN 0.278 nan 8.230 nan 0.000 0.433 118 G N -1.329 107.447 108.800 -0.041 0.000 2.418 118 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 118 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 118 G C 1.490 176.351 174.900 -0.065 0.000 1.158 118 G CA 0.932 45.990 45.100 -0.070 0.000 0.771 118 G HN 0.527 nan 8.290 nan 0.000 0.545 119 S N 1.438 117.097 115.700 -0.068 0.000 2.368 119 S HA 0.016 4.486 4.470 -0.000 0.000 0.224 119 S C 2.731 177.338 174.600 0.012 0.000 1.029 119 S CA 1.165 59.359 58.200 -0.010 0.000 0.988 119 S CB -0.437 62.800 63.200 0.061 0.000 0.838 119 S HN 0.573 nan 8.310 nan 0.000 0.462 120 A N 1.782 124.610 122.820 0.014 0.000 1.972 120 A HA -0.023 4.297 4.320 -0.000 0.000 0.219 120 A C 2.012 179.599 177.584 0.005 0.000 1.169 120 A CA 0.998 53.043 52.037 0.013 0.000 0.635 120 A CB -0.247 18.760 19.000 0.012 0.000 0.810 120 A HN 0.193 nan 8.150 nan 0.000 0.446 121 R N 0.052 120.551 120.500 -0.002 0.000 2.310 121 R HA 0.037 4.377 4.340 -0.000 0.000 0.202 121 R C 0.387 176.692 176.300 0.007 0.000 0.933 121 R CA 0.942 57.040 56.100 -0.004 0.000 1.054 121 R CB -1.249 29.041 30.300 -0.017 0.000 0.985 121 R HN 0.769 nan 8.270 nan 0.000 0.489 122 T N -0.670 113.889 114.554 0.010 0.000 3.704 122 T HA -0.201 4.149 4.350 -0.000 0.000 0.388 122 T C -0.315 174.403 174.700 0.030 0.000 0.763 122 T CA 0.744 62.855 62.100 0.018 0.000 2.005 122 T CB -1.572 67.308 68.868 0.020 0.000 1.752 122 T HN 0.198 nan 8.240 nan 0.000 0.747 123 D N 1.873 122.290 120.400 0.028 0.000 2.432 123 D HA 0.278 4.918 4.640 -0.000 0.000 0.265 123 D C -0.917 175.410 176.300 0.045 0.000 1.160 123 D CA -2.107 51.929 54.000 0.059 0.000 0.911 123 D CB 1.626 42.474 40.800 0.080 0.000 1.052 123 D HN 0.266 nan 8.370 nan 0.000 0.508 124 P HA -0.150 nan 4.420 nan 0.000 0.223 124 P C 1.366 178.728 177.300 0.104 0.000 1.151 124 P CA 0.764 63.902 63.100 0.063 0.000 0.787 124 P CB 0.296 32.038 31.700 0.069 0.000 0.788 125 H N 0.184 119.278 119.070 0.040 0.000 2.326 125 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 125 H C 2.010 177.397 175.328 0.099 0.000 1.081 125 H CA 0.990 57.072 56.048 0.056 0.000 1.334 125 H CB -0.250 29.521 29.762 0.015 0.000 1.385 125 H HN -0.044 nan 8.280 nan 0.000 0.504 126 L N 0.948 122.136 121.223 -0.058 0.000 2.017 126 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 126 L C 2.756 179.634 176.870 0.014 0.000 1.073 126 L CA 1.716 56.527 54.840 -0.048 0.000 0.745 126 L CB -0.944 41.135 42.059 0.035 0.000 0.894 126 L HN 0.377 nan 8.230 nan 0.000 0.432 127 C N -0.210 119.044 119.300 -0.077 0.000 2.398 127 C HA -0.198 4.262 4.460 -0.000 0.000 0.276 127 C C 2.498 177.534 174.990 0.076 0.000 1.222 127 C CA 1.125 60.028 59.018 -0.192 0.000 1.746 127 C CB -1.278 26.291 27.740 -0.286 0.000 2.039 127 C HN 0.734 nan 8.230 nan 0.000 0.470 128 D N -0.278 120.170 120.400 0.080 0.000 2.097 128 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 128 D C 1.882 178.247 176.300 0.107 0.000 0.989 128 D CA 1.097 55.156 54.000 0.098 0.000 0.827 128 D CB -0.399 40.459 40.800 0.097 0.000 0.966 128 D HN 0.496 nan 8.370 nan 0.000 0.456 129 F N 0.546 120.468 119.950 -0.047 0.000 2.154 129 F HA -0.177 4.350 4.527 -0.000 0.000 0.301 129 F C 1.786 177.722 175.800 0.226 0.000 1.087 129 F CA 1.373 59.407 58.000 0.058 0.000 1.274 129 F CB -0.057 38.889 39.000 -0.089 0.000 1.009 129 F HN 0.030 nan 8.300 nan 0.000 0.485 130 L N -0.118 121.234 121.223 0.215 0.000 2.068 130 L HA -0.131 4.209 4.340 -0.000 0.000 0.204 130 L C 2.373 179.340 176.870 0.162 0.000 1.076 130 L CA 1.408 56.390 54.840 0.237 0.000 0.753 130 L CB -0.824 41.410 42.059 0.291 0.000 0.910 130 L HN 0.089 nan 8.230 nan 0.000 0.439 131 E N -0.285 120.000 120.200 0.141 0.000 2.085 131 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 131 E C 2.077 178.648 176.600 -0.048 0.000 0.994 131 E CA 1.847 58.287 56.400 0.067 0.000 0.801 131 E CB -0.122 29.628 29.700 0.084 0.000 0.743 131 E HN 0.459 nan 8.360 nan 0.000 0.453 132 T N -0.033 114.431 114.554 -0.149 0.000 2.770 132 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 132 T C 1.542 175.930 174.700 -0.520 0.000 1.039 132 T CA 0.982 62.865 62.100 -0.363 0.000 1.142 132 T CB -0.122 68.428 68.868 -0.530 0.000 0.868 132 T HN 0.271 nan 8.240 nan 0.000 0.435 133 H N -1.092 117.777 119.070 -0.334 0.000 2.582 133 H HA 0.281 4.837 4.556 -0.000 0.000 0.269 133 H C 1.369 176.296 175.328 -0.669 0.000 0.962 133 H CA 0.565 56.275 56.048 -0.564 0.000 1.230 133 H CB 0.229 29.454 29.762 -0.894 0.000 1.445 133 H HN 0.355 nan 8.280 nan 0.000 0.528 134 F N 0.144 120.032 119.950 -0.102 0.000 2.536 134 F HA 0.107 4.634 4.527 -0.000 0.000 0.278 134 F C 2.404 178.208 175.800 0.007 0.000 0.945 134 F CA -0.077 57.905 58.000 -0.031 0.000 1.244 134 F CB -0.479 38.521 39.000 0.001 0.000 1.118 134 F HN -0.140 nan 8.300 nan 0.000 0.725 135 L N 0.439 121.784 121.223 0.203 0.000 1.963 135 L HA -0.306 4.034 4.340 -0.000 0.000 0.220 135 L C 2.023 178.931 176.870 0.063 0.000 1.076 135 L CA 2.302 57.211 54.840 0.114 0.000 0.772 135 L CB -0.823 41.274 42.059 0.063 0.000 0.892 135 L HN 0.192 nan 8.230 nan 0.000 0.435 136 D N -0.590 119.821 120.400 0.019 0.000 2.264 136 D HA -0.176 4.464 4.640 -0.000 0.000 0.208 136 D C 1.970 178.270 176.300 -0.000 0.000 0.966 136 D CA 0.717 54.715 54.000 -0.002 0.000 0.864 136 D CB 0.193 40.975 40.800 -0.030 0.000 0.933 136 D HN 0.153 nan 8.370 nan 0.000 0.499 137 E N 0.108 120.309 120.200 0.001 0.000 2.152 137 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 137 E C 1.842 178.471 176.600 0.048 0.000 0.983 137 E CA 0.611 57.010 56.400 -0.003 0.000 0.818 137 E CB -0.017 29.652 29.700 -0.051 0.000 0.758 137 E HN 0.281 nan 8.360 nan 0.000 0.467 138 E N -0.103 120.154 120.200 0.096 0.000 2.016 138 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 138 E C 2.235 178.880 176.600 0.074 0.000 0.985 138 E CA 0.679 57.148 56.400 0.114 0.000 0.802 138 E CB -0.486 29.298 29.700 0.140 0.000 0.762 138 E HN 0.083 nan 8.360 nan 0.000 0.448 139 V N 2.052 121.999 119.914 0.055 0.000 2.278 139 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 139 V C 2.321 178.431 176.094 0.027 0.000 1.062 139 V CA 2.051 64.372 62.300 0.036 0.000 1.038 139 V CB -0.415 31.421 31.823 0.021 0.000 0.646 139 V HN 0.252 nan 8.190 nan 0.000 0.447 140 K N -0.786 119.625 120.400 0.019 0.000 2.097 140 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 140 K C 2.064 178.675 176.600 0.018 0.000 1.050 140 K CA 1.228 57.519 56.287 0.007 0.000 0.938 140 K CB -0.305 32.191 32.500 -0.007 0.000 0.718 140 K HN 0.304 nan 8.250 nan 0.000 0.442 141 L N 1.509 122.753 121.223 0.034 0.000 2.072 141 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 141 L C 1.869 178.791 176.870 0.086 0.000 1.079 141 L CA 1.404 56.277 54.840 0.054 0.000 0.752 141 L CB -0.254 41.837 42.059 0.054 0.000 0.906 141 L HN 0.094 nan 8.230 nan 0.000 0.436 142 I N -0.265 120.353 120.570 0.080 0.000 2.226 142 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 142 I C 2.484 178.638 176.117 0.062 0.000 1.100 142 I CA 1.540 62.891 61.300 0.085 0.000 1.374 142 I CB -0.318 37.726 38.000 0.073 0.000 1.057 142 I HN 0.284 nan 8.210 nan 0.000 0.413 143 K N 1.763 122.185 120.400 0.036 0.000 2.057 143 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 143 K C 2.101 178.696 176.600 -0.008 0.000 1.049 143 K CA 1.684 57.977 56.287 0.011 0.000 0.931 143 K CB -0.234 32.265 32.500 -0.002 0.000 0.714 143 K HN 0.076 nan 8.250 nan 0.000 0.440 144 K N 0.016 120.414 120.400 -0.003 0.000 2.032 144 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 144 K C 2.099 178.666 176.600 -0.055 0.000 1.048 144 K CA 2.041 58.300 56.287 -0.047 0.000 0.927 144 K CB -0.148 32.368 32.500 0.027 0.000 0.712 144 K HN 0.221 nan 8.250 nan 0.000 0.441 145 M N -0.231 119.430 119.600 0.101 0.000 2.175 145 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 145 M C 2.201 178.564 176.300 0.105 0.000 1.063 145 M CA 1.640 57.047 55.300 0.179 0.000 1.119 145 M CB -0.299 32.438 32.600 0.229 0.000 1.377 145 M HN 0.393 nan 8.290 nan 0.000 0.415 146 G N 0.268 109.102 108.800 0.056 0.000 2.418 146 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 146 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 146 G C 1.037 175.941 174.900 0.007 0.000 1.158 146 G CA 1.129 46.250 45.100 0.036 0.000 0.771 146 G HN 0.355 nan 8.290 nan 0.000 0.545 147 D N 0.012 120.382 120.400 -0.050 0.000 2.144 147 D HA -0.082 4.558 4.640 -0.000 0.000 0.199 147 D C 2.162 178.424 176.300 -0.064 0.000 0.984 147 D CA 0.804 54.749 54.000 -0.091 0.000 0.834 147 D CB -0.334 40.359 40.800 -0.178 0.000 0.955 147 D HN 0.267 nan 8.370 nan 0.000 0.465 148 H N 0.460 119.503 119.070 -0.045 0.000 2.326 148 H HA 0.026 4.582 4.556 -0.000 0.000 0.301 148 H C 2.486 177.788 175.328 -0.045 0.000 1.081 148 H CA 0.560 56.555 56.048 -0.089 0.000 1.334 148 H CB -0.508 29.145 29.762 -0.182 0.000 1.385 148 H HN 0.149 nan 8.280 nan 0.000 0.504 149 L N -0.067 121.233 121.223 0.128 0.000 2.042 149 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 149 L C 2.540 179.472 176.870 0.104 0.000 1.076 149 L CA 1.665 56.569 54.840 0.107 0.000 0.749 149 L CB -0.641 41.479 42.059 0.101 0.000 0.893 149 L HN 0.240 nan 8.230 nan 0.000 0.432 150 T N -0.698 113.892 114.554 0.060 0.000 2.746 150 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 150 T C 1.716 176.455 174.700 0.064 0.000 1.039 150 T CA 1.353 63.471 62.100 0.029 0.000 1.142 150 T CB -0.240 68.621 68.868 -0.011 0.000 0.866 150 T HN 0.344 nan 8.240 nan 0.000 0.444 151 N N 0.806 119.543 118.700 0.062 0.000 2.270 151 N HA 0.083 4.823 4.740 -0.000 0.000 0.181 151 N C 1.879 177.430 175.510 0.069 0.000 1.016 151 N CA 0.663 53.748 53.050 0.060 0.000 0.870 151 N CB -0.144 38.376 38.487 0.055 0.000 0.979 151 N HN 0.334 nan 8.380 nan 0.000 0.431 152 L N 0.390 121.659 121.223 0.076 0.000 2.056 152 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 152 L C 2.572 179.493 176.870 0.085 0.000 1.078 152 L CA 0.975 55.849 54.840 0.056 0.000 0.749 152 L CB -0.512 41.574 42.059 0.045 0.000 0.901 152 L HN 0.280 nan 8.230 nan 0.000 0.433 153 H N 0.667 119.750 119.070 0.022 0.000 2.353 153 H HA -0.187 4.369 4.556 -0.000 0.000 0.300 153 H C 2.299 177.637 175.328 0.017 0.000 1.090 153 H CA 1.704 57.766 56.048 0.023 0.000 1.327 153 H CB 0.126 29.902 29.762 0.024 0.000 1.383 153 H HN 0.211 nan 8.280 nan 0.000 0.508 154 R N 0.620 121.248 120.500 0.214 0.000 2.193 154 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 154 R C 1.323 177.668 176.300 0.075 0.000 1.110 154 R CA 0.714 56.895 56.100 0.135 0.000 0.988 154 R CB -0.160 30.187 30.300 0.078 0.000 0.871 154 R HN 0.288 nan 8.270 nan 0.000 0.458 155 L N 1.087 122.341 121.223 0.051 0.000 2.779 155 L HA 0.273 4.613 4.340 -0.000 0.000 0.239 155 L C 0.742 177.616 176.870 0.007 0.000 1.245 155 L CA -0.413 54.441 54.840 0.024 0.000 1.064 155 L CB 0.487 42.555 42.059 0.016 0.000 1.350 155 L HN 0.200 nan 8.230 nan 0.000 0.455 156 G N 0.000 108.800 108.800 -0.000 0.000 5.446 156 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 156 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 156 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 156 G HN 0.000 nan 8.290 nan 0.000 0.925