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 1a9c_1_O DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTS EHHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 S N -1.043 114.659 115.700 0.004 0.000 6.434 2 S HA 0.097 nan 4.470 nan 0.000 0.095 2 S C -0.995 173.611 174.600 0.011 0.000 1.248 2 S CA 0.237 58.443 58.200 0.010 0.000 1.312 2 S CB 0.523 63.728 63.200 0.008 0.000 1.909 2 S HN -0.378 7.932 8.310 -0.000 0.000 0.583 3 L N 2.904 124.127 121.223 -0.000 0.000 2.350 3 L HA 0.148 nan 4.340 nan 0.000 0.275 3 L C -0.021 176.835 176.870 -0.025 0.000 1.099 3 L CA -0.210 54.624 54.840 -0.009 0.000 0.808 3 L CB 0.814 42.849 42.059 -0.040 0.000 1.149 3 L HN -0.202 8.024 8.230 -0.008 0.000 0.442 4 S N 3.145 118.830 115.700 -0.025 0.000 2.600 4 S HA 0.091 nan 4.470 nan 0.000 0.265 4 S C 0.783 175.343 174.600 -0.066 0.000 1.325 4 S CA -0.693 57.490 58.200 -0.027 0.000 1.002 4 S CB 1.219 64.421 63.200 0.003 0.000 0.921 4 S HN 0.235 8.538 8.310 -0.012 0.000 0.554 5 K N 2.625 122.995 120.400 -0.050 0.000 2.063 5 K HA -0.384 nan 4.320 nan 0.000 0.208 5 K C 2.293 178.832 176.600 -0.102 0.000 1.048 5 K CA 3.615 59.865 56.287 -0.063 0.000 0.928 5 K CB -0.259 32.218 32.500 -0.038 0.000 0.713 5 K HN 0.692 8.924 8.250 -0.030 0.000 0.442 6 E N -1.283 118.857 120.200 -0.100 0.000 2.038 6 E HA -0.302 nan 4.350 nan 0.000 0.195 6 E C 1.987 178.342 176.600 -0.409 0.000 1.000 6 E CA 3.108 59.416 56.400 -0.154 0.000 0.803 6 E CB -0.905 28.780 29.700 -0.024 0.000 0.750 6 E HN 0.187 8.503 8.360 -0.058 0.009 0.448 7 A N -0.931 121.577 122.820 -0.520 0.000 1.892 7 A HA -0.348 nan 4.320 nan 0.000 0.218 7 A C 2.070 179.378 177.584 -0.461 0.000 1.188 7 A CA 3.029 54.634 52.037 -0.719 0.000 0.631 7 A CB -0.961 17.851 19.000 -0.313 0.000 0.822 7 A HN -0.494 7.470 8.150 -0.309 0.000 0.447 8 A N -1.541 121.112 122.820 -0.278 0.000 1.865 8 A HA -0.341 nan 4.320 nan 0.000 0.217 8 A C 2.065 179.542 177.584 -0.179 0.000 1.191 8 A CA 3.045 54.965 52.037 -0.195 0.000 0.623 8 A CB -0.822 18.106 19.000 -0.121 0.000 0.826 8 A HN -0.146 7.869 8.150 -0.224 0.000 0.444 9 L N -1.778 119.345 121.223 -0.166 0.000 1.990 9 L HA -0.513 nan 4.340 nan 0.000 0.213 9 L C 2.322 179.120 176.870 -0.119 0.000 1.072 9 L CA 3.398 58.163 54.840 -0.124 0.000 0.755 9 L CB -0.439 41.562 42.059 -0.096 0.000 0.889 9 L HN 0.075 8.203 8.230 -0.170 0.000 0.432 10 V N -1.188 118.639 119.914 -0.144 0.000 2.287 10 V HA -0.558 nan 4.120 nan 0.000 0.248 10 V C 1.939 178.042 176.094 0.014 0.000 1.053 10 V CA 4.660 66.948 62.300 -0.020 0.000 1.027 10 V CB -1.088 30.750 31.823 0.025 0.000 0.646 10 V HN 0.278 8.329 8.190 -0.232 0.000 0.447 11 H N -0.348 118.557 119.070 -0.276 0.000 2.319 11 H HA -0.461 nan 4.556 nan 0.000 0.297 11 H C 1.944 177.165 175.328 -0.177 0.000 1.097 11 H CA 3.875 59.685 56.048 -0.397 0.000 1.285 11 H CB -0.146 29.053 29.762 -0.937 0.000 1.368 11 H HN 0.014 8.141 8.280 -0.255 0.000 0.495 12 E N -0.986 119.011 120.200 -0.339 0.000 2.051 12 E HA -0.463 nan 4.350 nan 0.000 0.192 12 E C 2.281 178.760 176.600 -0.202 0.000 0.991 12 E CA 2.956 59.170 56.400 -0.309 0.000 0.799 12 E CB -0.144 29.452 29.700 -0.175 0.000 0.748 12 E HN -0.091 8.142 8.360 -0.213 0.000 0.449 13 A N 0.101 122.848 122.820 -0.122 0.000 1.892 13 A HA -0.288 nan 4.320 nan 0.000 0.218 13 A C 2.197 179.746 177.584 -0.059 0.000 1.188 13 A CA 3.237 55.233 52.037 -0.069 0.000 0.631 13 A CB -0.793 18.187 19.000 -0.033 0.000 0.822 13 A HN 0.090 8.173 8.150 -0.112 0.000 0.447 14 L N -2.315 118.887 121.223 -0.036 0.000 1.989 14 L HA -0.468 nan 4.340 nan 0.000 0.211 14 L C 2.420 179.265 176.870 -0.043 0.000 1.071 14 L CA 3.263 58.105 54.840 0.003 0.000 0.749 14 L CB -0.477 41.659 42.059 0.129 0.000 0.890 14 L HN 0.026 8.244 8.230 -0.021 0.000 0.431 15 V N -1.184 118.647 119.914 -0.137 0.000 2.332 15 V HA -0.480 nan 4.120 nan 0.000 0.248 15 V C 2.664 178.703 176.094 -0.092 0.000 1.055 15 V CA 3.898 66.113 62.300 -0.142 0.000 1.038 15 V CB -1.249 30.407 31.823 -0.278 0.000 0.651 15 V HN -0.091 7.958 8.190 -0.234 0.000 0.450 16 A N 0.605 123.367 122.820 -0.097 0.000 1.908 16 A HA -0.261 nan 4.320 nan 0.000 0.218 16 A C 1.542 179.101 177.584 -0.042 0.000 1.181 16 A CA 2.994 54.992 52.037 -0.065 0.000 0.627 16 A CB -0.392 18.570 19.000 -0.064 0.000 0.818 16 A HN 0.468 8.543 8.150 -0.125 0.000 0.445 17 R N -3.304 117.174 120.500 -0.037 0.000 2.299 17 R HA 0.048 nan 4.340 nan 0.000 0.197 17 R C -0.028 176.263 176.300 -0.015 0.000 0.971 17 R CA -0.942 55.145 56.100 -0.023 0.000 1.030 17 R CB -0.131 30.157 30.300 -0.020 0.000 0.932 17 R HN -0.125 8.119 8.270 -0.043 0.000 0.477 18 G N -2.366 106.424 108.800 -0.017 0.000 2.176 18 G HA2 -0.345 nan 3.960 nan 0.000 0.252 18 G HA3 -0.345 nan 3.960 nan 0.000 0.252 18 G C -0.009 174.896 174.900 0.008 0.000 1.024 18 G CA 0.688 45.785 45.100 -0.005 0.000 0.755 18 G HN -0.397 7.670 8.290 -0.028 0.206 0.507 19 L N -2.160 119.070 121.223 0.012 0.000 2.700 19 L HA 0.180 nan 4.340 nan 0.000 0.234 19 L C -0.837 176.071 176.870 0.062 0.000 1.156 19 L CA -0.876 53.978 54.840 0.024 0.000 0.946 19 L CB 0.161 42.222 42.059 0.004 0.000 1.216 19 L HN -0.168 8.038 8.230 0.004 0.027 0.493 20 E N -1.886 118.365 120.200 0.084 0.000 2.374 20 E HA -0.036 nan 4.350 nan 0.000 0.260 20 E C -0.192 176.485 176.600 0.127 0.000 1.101 20 E CA -0.395 56.100 56.400 0.159 0.000 0.907 20 E CB 1.338 31.148 29.700 0.183 0.000 1.014 20 E HN -0.562 7.765 8.360 0.054 0.065 0.427 21 T N 4.037 118.681 114.554 0.151 0.000 2.901 21 T HA 0.180 nan 4.350 nan 0.000 0.301 21 T C -1.883 172.853 174.700 0.061 0.000 1.012 21 T CA -0.675 61.474 62.100 0.080 0.000 1.135 21 T CB -0.178 68.721 68.868 0.051 0.000 0.936 21 T HN 0.204 8.575 8.240 0.219 0.000 0.539 22 P HA -0.086 nan 4.420 nan 0.000 0.254 22 P C -1.437 175.867 177.300 0.006 0.000 1.186 22 P CA 0.487 63.594 63.100 0.012 0.000 0.868 22 P CB -0.167 31.526 31.700 -0.013 0.000 0.856 23 L N 2.910 124.151 121.223 0.030 0.000 2.381 23 L HA 0.314 nan 4.340 nan 0.000 0.268 23 L C -0.370 176.514 176.870 0.023 0.000 0.997 23 L CA -0.610 54.245 54.840 0.024 0.000 0.818 23 L CB 2.578 44.669 42.059 0.053 0.000 1.310 23 L HN 0.025 8.285 8.230 0.049 0.000 0.416 24 R N 3.308 123.812 120.500 0.006 0.000 2.460 24 R HA 0.433 nan 4.340 nan 0.000 0.303 24 R C -1.914 174.386 176.300 0.000 0.000 0.968 24 R CA -2.665 53.434 56.100 -0.001 0.000 0.889 24 R CB 0.372 30.662 30.300 -0.016 0.000 1.123 24 R HN 0.228 8.496 8.270 -0.002 0.000 0.455 25 P HA 0.047 nan 4.420 nan 0.000 0.266 25 P C -1.787 175.503 177.300 -0.017 0.000 1.193 25 P CA -1.158 61.942 63.100 -0.001 0.000 0.770 25 P CB -0.077 31.621 31.700 -0.003 0.000 0.836 26 P HA -0.124 nan 4.420 nan 0.000 0.243 26 P C -0.062 177.210 177.300 -0.046 0.000 1.134 26 P CA 0.330 63.426 63.100 -0.007 0.000 1.109 26 P CB -0.504 31.205 31.700 0.015 0.000 1.140 27 V N 4.402 124.261 119.914 -0.092 0.000 2.311 27 V HA -0.352 nan 4.120 nan 0.000 0.259 27 V C 0.533 176.344 176.094 -0.470 0.000 1.086 27 V CA 2.004 64.150 62.300 -0.256 0.000 1.078 27 V CB -0.419 31.275 31.823 -0.214 0.000 0.668 27 V HN 0.699 8.854 8.190 -0.058 0.000 0.452 28 H N -5.076 114.007 119.070 0.021 0.000 3.046 28 H HA 0.200 nan 4.556 nan 0.000 0.361 28 H C -1.327 174.013 175.328 0.021 0.000 1.235 28 H CA -1.409 54.651 56.048 0.020 0.000 1.146 28 H CB 2.463 32.237 29.762 0.020 0.000 1.859 28 H HN -0.585 7.680 8.280 0.008 0.020 0.548 29 E N 2.747 123.044 120.200 0.162 0.000 1.800 29 E HA -0.124 nan 4.350 nan 0.000 0.262 29 E C -0.857 175.790 176.600 0.080 0.000 1.219 29 E CA 0.372 56.826 56.400 0.090 0.000 1.051 29 E CB -1.006 28.733 29.700 0.066 0.000 1.074 29 E HN 0.318 8.789 8.360 0.185 0.000 0.433 30 M N 3.614 123.262 119.600 0.081 0.000 2.300 30 M HA 0.086 nan 4.480 nan 0.000 0.348 30 M C -0.284 176.047 176.300 0.052 0.000 1.151 30 M CA -0.613 54.728 55.300 0.067 0.000 1.046 30 M CB 1.638 34.286 32.600 0.080 0.000 1.647 30 M HN -0.251 8.069 8.290 0.083 0.020 0.451 31 D N 3.334 123.759 120.400 0.042 0.000 2.372 31 D HA 0.076 nan 4.640 nan 0.000 0.243 31 D C 0.357 176.682 176.300 0.041 0.000 1.121 31 D CA 0.463 54.484 54.000 0.035 0.000 0.898 31 D CB 0.910 41.725 40.800 0.026 0.000 1.202 31 D HN -0.078 8.315 8.370 0.038 0.000 0.428 32 N N 2.014 120.739 118.700 0.041 0.000 2.272 32 N HA -0.381 nan 4.740 nan 0.000 0.185 32 N C 1.877 177.414 175.510 0.044 0.000 1.014 32 N CA 3.345 56.424 53.050 0.048 0.000 0.870 32 N CB -0.188 38.326 38.487 0.046 0.000 0.975 32 N HN 0.576 8.978 8.380 0.037 0.000 0.433 33 E N -1.939 118.281 120.200 0.032 0.000 2.058 33 E HA -0.328 nan 4.350 nan 0.000 0.194 33 E C 2.233 178.849 176.600 0.026 0.000 0.997 33 E CA 4.007 60.421 56.400 0.023 0.000 0.801 33 E CB -0.437 29.271 29.700 0.013 0.000 0.746 33 E HN 0.664 9.018 8.360 0.029 0.024 0.450 34 T N -2.659 111.913 114.554 0.030 0.000 2.857 34 T HA -0.116 nan 4.350 nan 0.000 0.266 34 T C 2.110 176.837 174.700 0.045 0.000 1.048 34 T CA 3.304 65.423 62.100 0.030 0.000 1.139 34 T CB -0.711 68.174 68.868 0.028 0.000 0.874 34 T HN -0.423 7.744 8.240 0.030 0.092 0.455 35 R N 1.701 122.236 120.500 0.059 0.000 2.073 35 R HA -0.389 nan 4.340 nan 0.000 0.234 35 R C 2.220 178.572 176.300 0.087 0.000 1.134 35 R CA 3.883 60.031 56.100 0.081 0.000 0.952 35 R CB -0.206 30.147 30.300 0.088 0.000 0.850 35 R HN 0.033 8.336 8.270 0.055 0.000 0.433 36 K N -0.633 119.812 120.400 0.074 0.000 2.009 36 K HA -0.377 nan 4.320 nan 0.000 0.210 36 K C 2.543 179.179 176.600 0.060 0.000 1.049 36 K CA 3.574 59.904 56.287 0.071 0.000 0.929 36 K CB -0.222 32.310 32.500 0.055 0.000 0.714 36 K HN 0.398 8.578 8.250 0.065 0.110 0.440 37 S N 0.091 115.818 115.700 0.044 0.000 2.370 37 S HA -0.321 nan 4.470 nan 0.000 0.226 37 S C 2.229 176.837 174.600 0.013 0.000 1.033 37 S CA 3.608 61.828 58.200 0.034 0.000 1.011 37 S CB -0.576 62.634 63.200 0.016 0.000 0.852 37 S HN -0.227 8.106 8.310 0.038 0.000 0.457 38 L N 2.065 123.298 121.223 0.016 0.000 2.017 38 L HA -0.316 nan 4.340 nan 0.000 0.208 38 L C 2.210 179.082 176.870 0.003 0.000 1.073 38 L CA 2.956 57.782 54.840 -0.022 0.000 0.745 38 L CB -0.426 41.658 42.059 0.042 0.000 0.894 38 L HN -0.089 8.162 8.230 0.034 0.000 0.432 39 I N -0.898 119.738 120.570 0.110 0.000 2.179 39 I HA -0.622 nan 4.170 nan 0.000 0.242 39 I C 1.733 177.898 176.117 0.080 0.000 1.088 39 I CA 4.154 65.554 61.300 0.167 0.000 1.357 39 I CB -0.474 37.623 38.000 0.161 0.000 1.051 39 I HN 0.151 8.424 8.210 0.105 0.000 0.409 40 A N -1.204 121.636 122.820 0.033 0.000 1.908 40 A HA -0.308 nan 4.320 nan 0.000 0.218 40 A C 2.028 179.595 177.584 -0.028 0.000 1.181 40 A CA 3.475 55.513 52.037 0.001 0.000 0.627 40 A CB -1.083 17.960 19.000 0.072 0.000 0.818 40 A HN 0.665 8.735 8.150 0.046 0.107 0.445 41 G N -1.678 107.087 108.800 -0.058 0.000 2.459 41 G HA2 -0.388 nan 3.960 nan 0.000 0.217 41 G HA3 -0.388 nan 3.960 nan 0.000 0.217 41 G C 1.411 176.242 174.900 -0.114 0.000 1.183 41 G CA 2.272 47.298 45.100 -0.123 0.000 0.776 41 G HN 0.091 8.272 8.290 -0.050 0.079 0.552 42 H N 2.566 121.642 119.070 0.010 0.000 2.387 42 H HA -0.170 nan 4.556 nan 0.000 0.299 42 H C 2.635 177.962 175.328 -0.002 0.000 1.090 42 H CA 3.239 59.294 56.048 0.011 0.000 1.332 42 H CB -0.208 29.571 29.762 0.028 0.000 1.386 42 H HN -0.226 7.934 8.280 -0.201 0.000 0.516 43 M N -1.098 118.558 119.600 0.093 0.000 2.117 43 M HA -0.284 nan 4.480 nan 0.000 0.262 43 M C 2.401 178.696 176.300 -0.009 0.000 1.065 43 M CA 1.975 57.287 55.300 0.021 0.000 1.114 43 M CB -1.584 30.988 32.600 -0.046 0.000 1.361 43 M HN 0.303 8.572 8.290 0.088 0.074 0.408 44 T N 2.949 117.483 114.554 -0.032 0.000 2.665 44 T HA -0.401 nan 4.350 nan 0.000 0.268 44 T C 2.210 176.902 174.700 -0.014 0.000 1.035 44 T CA 5.263 67.336 62.100 -0.045 0.000 1.151 44 T CB -0.794 68.041 68.868 -0.054 0.000 0.862 44 T HN 0.362 8.579 8.240 -0.039 0.000 0.438 45 E N 1.157 121.363 120.200 0.010 0.000 2.038 45 E HA -0.349 nan 4.350 nan 0.000 0.195 45 E C 2.298 178.914 176.600 0.027 0.000 1.000 45 E CA 3.040 59.456 56.400 0.027 0.000 0.803 45 E CB -0.610 29.129 29.700 0.064 0.000 0.750 45 E HN -0.432 7.934 8.360 0.011 0.000 0.448 46 I N 0.127 120.720 120.570 0.037 0.000 2.163 46 I HA -0.560 nan 4.170 nan 0.000 0.243 46 I C 2.328 178.453 176.117 0.014 0.000 1.085 46 I CA 3.840 65.157 61.300 0.028 0.000 1.347 46 I CB -0.145 37.877 38.000 0.037 0.000 1.044 46 I HN 0.054 8.296 8.210 0.054 0.000 0.408 47 M N -1.778 117.824 119.600 0.003 0.000 2.159 47 M HA -0.519 nan 4.480 nan 0.000 0.263 47 M C 2.322 178.620 176.300 -0.005 0.000 1.063 47 M CA 4.207 59.503 55.300 -0.006 0.000 1.110 47 M CB -0.299 32.286 32.600 -0.024 0.000 1.374 47 M HN 0.149 8.439 8.290 0.001 0.000 0.411 48 Q N -0.550 119.248 119.800 -0.004 0.000 2.119 48 Q HA -0.252 nan 4.340 nan 0.000 0.201 48 Q C 3.267 179.269 176.000 0.003 0.000 0.972 48 Q CA 2.987 58.788 55.803 -0.002 0.000 0.847 48 Q CB -0.049 28.688 28.738 -0.002 0.000 0.903 48 Q HN -0.057 8.134 8.270 -0.005 0.076 0.433 49 L N -0.326 120.902 121.223 0.007 0.000 2.191 49 L HA -0.287 nan 4.340 nan 0.000 0.212 49 L C 1.450 178.324 176.870 0.008 0.000 1.103 49 L CA 2.811 57.657 54.840 0.009 0.000 0.769 49 L CB -0.110 41.957 42.059 0.013 0.000 0.908 49 L HN 0.082 8.243 8.230 0.009 0.075 0.438 50 L N -4.712 116.516 121.223 0.007 0.000 2.591 50 L HA -0.034 nan 4.340 nan 0.000 0.228 50 L C -0.162 176.711 176.870 0.004 0.000 1.133 50 L CA 0.081 54.925 54.840 0.007 0.000 0.880 50 L CB 0.046 42.110 42.059 0.009 0.000 1.033 50 L HN -0.576 7.514 8.230 0.007 0.144 0.450 51 N N -3.846 114.855 118.700 0.002 0.000 2.818 51 N HA -0.332 nan 4.740 nan 0.000 0.250 51 N C -0.574 174.935 175.510 -0.002 0.000 1.108 51 N CA 1.159 54.209 53.050 0.001 0.000 0.745 51 N CB -1.729 36.759 38.487 0.002 0.000 1.104 51 N HN -0.100 8.065 8.380 0.003 0.217 0.557 52 L N -0.395 120.825 121.223 -0.004 0.000 2.380 52 L HA 0.029 nan 4.340 nan 0.000 0.273 52 L C 0.191 177.055 176.870 -0.010 0.000 1.138 52 L CA -0.041 54.795 54.840 -0.007 0.000 0.832 52 L CB 0.492 42.545 42.059 -0.011 0.000 1.124 52 L HN -0.550 7.653 8.230 -0.004 0.026 0.454 53 D N 3.815 124.209 120.400 -0.009 0.000 2.470 53 D HA -0.005 nan 4.640 nan 0.000 0.226 53 D C 0.764 177.055 176.300 -0.014 0.000 1.196 53 D CA -0.879 53.116 54.000 -0.010 0.000 0.979 53 D CB -0.719 40.077 40.800 -0.007 0.000 1.059 53 D HN 0.293 8.658 8.370 -0.008 0.000 0.515 54 L N 4.142 125.354 121.223 -0.018 0.000 2.642 54 L HA -0.213 nan 4.340 nan 0.000 0.236 54 L C 0.441 177.300 176.870 -0.020 0.000 1.169 54 L CA 1.526 56.350 54.840 -0.027 0.000 0.851 54 L CB -0.742 41.295 42.059 -0.036 0.000 0.968 54 L HN -0.157 8.039 8.230 -0.017 0.024 0.453 55 A N -2.361 120.452 122.820 -0.012 0.000 2.218 55 A HA -0.017 nan 4.320 nan 0.000 0.209 55 A C 0.058 177.639 177.584 -0.005 0.000 1.168 55 A CA -0.195 51.838 52.037 -0.006 0.000 0.804 55 A CB 0.514 19.512 19.000 -0.004 0.000 0.834 55 A HN -0.571 7.713 8.150 -0.011 -0.141 0.482 56 D N 0.021 120.417 120.400 -0.008 0.000 2.417 56 D HA -0.125 nan 4.640 nan 0.000 0.250 56 D C 1.012 177.308 176.300 -0.006 0.000 1.166 56 D CA 0.611 54.607 54.000 -0.007 0.000 0.881 56 D CB 1.586 42.380 40.800 -0.009 0.000 1.164 56 D HN -0.550 7.654 8.370 -0.011 0.159 0.467 57 D N 6.197 126.596 120.400 -0.002 0.000 2.170 57 D HA -0.426 nan 4.640 nan 0.000 0.193 57 D C 1.320 177.619 176.300 -0.000 0.000 1.004 57 D CA 3.376 57.377 54.000 0.001 0.000 0.860 57 D CB -0.387 40.414 40.800 0.001 0.000 0.931 57 D HN 0.498 8.867 8.370 -0.002 0.000 0.448 58 S N -0.026 115.671 115.700 -0.005 0.000 2.329 58 S HA -0.144 nan 4.470 nan 0.000 0.215 58 S C 2.215 176.806 174.600 -0.015 0.000 1.031 58 S CA 2.434 60.630 58.200 -0.008 0.000 0.985 58 S CB 0.284 63.479 63.200 -0.009 0.000 0.917 58 S HN -0.766 7.685 8.310 -0.005 -0.144 0.441 59 L N 1.819 123.030 121.223 -0.020 0.000 2.129 59 L HA -0.401 nan 4.340 nan 0.000 0.212 59 L C 2.455 179.295 176.870 -0.050 0.000 1.087 59 L CA 2.542 57.362 54.840 -0.033 0.000 0.757 59 L CB -0.286 41.755 42.059 -0.029 0.000 0.896 59 L HN -0.636 7.820 8.230 -0.016 -0.235 0.434 60 M N -0.508 119.070 119.600 -0.036 0.000 2.103 60 M HA -0.489 nan 4.480 nan 0.000 0.255 60 M C 1.214 177.466 176.300 -0.080 0.000 1.074 60 M CA 3.529 58.806 55.300 -0.039 0.000 1.090 60 M CB 0.014 32.614 32.600 0.001 0.000 1.325 60 M HN 0.166 8.424 8.290 -0.022 0.019 0.403 61 E N -5.108 115.071 120.200 -0.035 0.000 2.474 61 E HA 0.104 nan 4.350 nan 0.000 0.195 61 E C 1.220 177.759 176.600 -0.100 0.000 1.039 61 E CA 0.377 56.775 56.400 -0.004 0.000 0.881 61 E CB 0.196 29.978 29.700 0.136 0.000 0.970 61 E HN -0.557 7.781 8.360 -0.014 0.014 0.486 62 T N 3.275 117.754 114.554 -0.124 0.000 2.684 62 T HA -0.105 nan 4.350 nan 0.000 0.267 62 T C -0.754 173.848 174.700 -0.163 0.000 1.036 62 T CA 6.816 68.849 62.100 -0.113 0.000 1.148 62 T CB -2.245 66.570 68.868 -0.088 0.000 0.863 62 T HN -0.062 7.943 8.240 -0.112 0.168 0.436 63 P HA -0.174 nan 4.420 nan 0.000 0.216 63 P C 1.722 178.914 177.300 -0.180 0.000 1.150 63 P CA 3.333 66.291 63.100 -0.238 0.000 0.837 63 P CB -0.224 31.305 31.700 -0.286 0.000 0.786 64 H N -2.056 116.982 119.070 -0.053 0.000 2.299 64 H HA -0.226 nan 4.556 nan 0.000 0.302 64 H C 2.624 177.915 175.328 -0.061 0.000 1.078 64 H CA 3.677 59.696 56.048 -0.048 0.000 1.323 64 H CB -0.231 29.510 29.762 -0.034 0.000 1.381 64 H HN -0.784 7.136 8.280 -0.565 0.021 0.498 65 R N -0.560 119.967 120.500 0.044 0.000 2.091 65 R HA -0.396 nan 4.340 nan 0.000 0.238 65 R C 2.663 178.918 176.300 -0.075 0.000 1.136 65 R CA 3.668 59.761 56.100 -0.011 0.000 0.959 65 R CB -0.223 30.064 30.300 -0.022 0.000 0.856 65 R HN -0.040 8.253 8.270 0.039 0.000 0.437 66 I N -0.880 119.605 120.570 -0.142 0.000 2.252 66 I HA -0.443 nan 4.170 nan 0.000 0.245 66 I C 1.374 177.263 176.117 -0.381 0.000 1.102 66 I CA 3.635 64.753 61.300 -0.304 0.000 1.385 66 I CB -0.309 37.471 38.000 -0.366 0.000 1.064 66 I HN 0.338 8.471 8.210 -0.127 0.000 0.414 67 A N -0.380 122.316 122.820 -0.206 0.000 1.877 67 A HA -0.387 nan 4.320 nan 0.000 0.216 67 A C 1.513 179.095 177.584 -0.003 0.000 1.186 67 A CA 3.515 55.499 52.037 -0.089 0.000 0.620 67 A CB -1.044 17.955 19.000 -0.001 0.000 0.822 67 A HN -0.081 7.981 8.150 -0.146 0.000 0.443 68 K N -1.121 119.278 120.400 -0.003 0.000 2.026 68 K HA -0.352 nan 4.320 nan 0.000 0.208 68 K C 1.899 178.511 176.600 0.019 0.000 1.048 68 K CA 3.072 59.369 56.287 0.017 0.000 0.929 68 K CB -0.044 32.461 32.500 0.009 0.000 0.713 68 K HN -0.216 8.028 8.250 -0.009 0.000 0.439 69 M N -0.152 119.442 119.600 -0.010 0.000 2.065 69 M HA -0.454 nan 4.480 nan 0.000 0.259 69 M C 2.576 178.913 176.300 0.062 0.000 1.069 69 M CA 3.746 59.044 55.300 -0.004 0.000 1.110 69 M CB 0.007 32.590 32.600 -0.028 0.000 1.328 69 M HN -0.181 8.083 8.290 -0.043 0.000 0.405 70 Y N -2.302 117.942 120.300 -0.094 0.000 2.070 70 Y HA -0.379 nan 4.550 nan 0.000 0.280 70 Y C 2.708 178.655 175.900 0.079 0.000 1.148 70 Y CA 1.605 59.676 58.100 -0.048 0.000 1.125 70 Y CB -1.218 37.372 38.460 0.217 0.000 0.975 70 Y HN -0.100 8.262 8.280 0.137 0.000 0.492 71 V N -0.841 119.234 119.914 0.268 0.000 2.270 71 V HA -0.399 nan 4.120 nan 0.000 0.245 71 V C 1.690 177.841 176.094 0.096 0.000 1.043 71 V CA 3.434 65.838 62.300 0.173 0.000 1.014 71 V CB -0.665 31.240 31.823 0.135 0.000 0.645 71 V HN -0.269 8.074 8.190 0.256 0.000 0.447 72 D N -3.446 116.990 120.400 0.060 0.000 2.240 72 D HA 0.069 nan 4.640 nan 0.000 0.206 72 D C 0.761 177.059 176.300 -0.003 0.000 0.963 72 D CA 2.019 56.035 54.000 0.026 0.000 0.863 72 D CB 0.513 41.323 40.800 0.017 0.000 0.973 72 D HN 0.120 8.424 8.370 0.064 0.105 0.501 73 E N -0.740 119.445 120.200 -0.025 0.000 2.799 73 E HA 0.129 nan 4.350 nan 0.000 0.298 73 E C 2.210 178.730 176.600 -0.133 0.000 0.805 73 E CA 0.489 56.847 56.400 -0.069 0.000 1.265 73 E CB 1.055 30.711 29.700 -0.073 0.000 2.052 73 E HN -0.538 7.717 8.360 -0.009 0.099 0.541 74 I N -2.139 118.285 120.570 -0.242 0.000 2.479 74 I HA -0.302 nan 4.170 nan 0.000 0.258 74 I C 0.299 176.156 176.117 -0.434 0.000 1.165 74 I CA 3.002 64.051 61.300 -0.418 0.000 1.422 74 I CB 0.060 37.679 38.000 -0.636 0.000 1.087 74 I HN -0.376 7.702 8.210 -0.220 0.000 0.441 75 F N -3.269 116.592 119.950 -0.149 0.000 2.698 75 F HA 0.429 nan 4.527 nan 0.000 0.304 75 F C 0.577 176.270 175.800 -0.178 0.000 1.108 75 F CA -2.773 55.106 58.000 -0.202 0.000 1.263 75 F CB -0.171 38.700 39.000 -0.215 0.000 1.013 75 F HN -0.598 7.561 8.300 -0.180 0.034 0.532 76 S N 2.465 118.155 115.700 -0.016 0.000 2.469 76 S HA -0.207 nan 4.470 nan 0.000 0.238 76 S C 2.610 177.112 174.600 -0.164 0.000 0.998 76 S CA 3.266 61.439 58.200 -0.045 0.000 0.957 76 S CB -0.748 62.437 63.200 -0.026 0.000 0.764 76 S HN 0.353 8.479 8.310 -0.052 0.152 0.514 77 G N 1.451 110.032 108.800 -0.366 0.000 2.559 77 G HA2 -0.141 nan 3.960 nan 0.000 0.216 77 G HA3 -0.141 nan 3.960 nan 0.000 0.216 77 G C 0.076 174.449 174.900 -0.878 0.000 1.126 77 G CA 1.304 45.811 45.100 -0.988 0.000 0.778 77 G HN 0.222 8.302 8.290 -0.273 0.046 0.543 78 L N -2.232 118.756 121.223 -0.392 0.000 2.376 78 L HA -0.193 nan 4.340 nan 0.000 0.219 78 L C -0.215 176.561 176.870 -0.156 0.000 1.133 78 L CA 0.931 55.620 54.840 -0.252 0.000 0.816 78 L CB 0.064 42.042 42.059 -0.134 0.000 0.933 78 L HN -0.633 7.394 8.230 -0.253 0.051 0.449 79 D N -1.539 118.800 120.400 -0.101 0.000 2.392 79 D HA 0.149 nan 4.640 nan 0.000 0.228 79 D C -0.110 176.263 176.300 0.122 0.000 1.074 79 D CA -1.793 52.226 54.000 0.031 0.000 0.838 79 D CB 0.618 41.448 40.800 0.051 0.000 1.067 79 D HN -0.680 7.460 8.370 -0.128 0.154 0.511 80 Y N 5.293 125.687 120.300 0.156 0.000 2.716 80 Y HA -0.336 nan 4.550 nan 0.000 0.302 80 Y C 0.936 176.889 175.900 0.088 0.000 1.160 80 Y CA 2.159 60.362 58.100 0.172 0.000 1.362 80 Y CB -0.565 37.892 38.460 -0.005 0.000 0.988 80 Y HN 0.568 9.044 8.280 0.326 0.000 0.546 81 A N -0.229 122.703 122.820 0.186 0.000 2.119 81 A HA -0.169 nan 4.320 nan 0.000 0.217 81 A C 0.843 178.488 177.584 0.101 0.000 1.153 81 A CA 2.167 54.272 52.037 0.114 0.000 0.692 81 A CB -0.774 18.275 19.000 0.082 0.000 0.799 81 A HN -0.291 8.154 8.150 0.172 -0.192 0.458 82 N N -2.530 116.252 118.700 0.137 0.000 2.270 82 N HA 0.046 nan 4.740 nan 0.000 0.198 82 N C -0.840 174.673 175.510 0.005 0.000 1.117 82 N CA -0.356 52.763 53.050 0.114 0.000 0.845 82 N CB 0.986 39.578 38.487 0.174 0.000 0.980 82 N HN -0.320 8.019 8.380 0.190 0.155 0.486 83 F N 3.020 122.770 119.950 -0.332 0.000 2.563 83 F HA -0.072 nan 4.527 nan 0.000 0.363 83 F C -1.779 173.792 175.800 -0.381 0.000 1.123 83 F CA -1.556 55.970 58.000 -0.790 0.000 1.307 83 F CB 1.138 39.778 39.000 -0.600 0.000 1.115 83 F HN -0.676 7.497 8.300 0.095 0.184 0.592 84 P HA 0.032 nan 4.420 nan 0.000 0.272 84 P C -2.010 175.218 177.300 -0.121 0.000 1.230 84 P CA -0.618 62.266 63.100 -0.360 0.000 0.788 84 P CB 0.780 32.220 31.700 -0.434 0.000 0.949 85 K N -0.009 120.360 120.400 -0.053 0.000 2.312 85 K HA 0.026 nan 4.320 nan 0.000 0.287 85 K C -0.602 176.000 176.600 0.003 0.000 1.062 85 K CA -0.261 56.031 56.287 0.009 0.000 0.934 85 K CB 0.384 32.885 32.500 0.001 0.000 1.027 85 K HN 0.163 8.370 8.250 -0.072 0.000 0.478 86 I N 3.453 124.050 120.570 0.046 0.000 2.396 86 I HA 0.042 nan 4.170 nan 0.000 0.292 86 I C -0.795 175.338 176.117 0.026 0.000 0.999 86 I CA -0.674 60.649 61.300 0.038 0.000 1.310 86 I CB 1.367 39.420 38.000 0.089 0.000 1.404 86 I HN 0.243 8.503 8.210 0.083 0.000 0.496 87 T N 5.103 119.666 114.554 0.015 0.000 2.841 87 T HA 0.348 nan 4.350 nan 0.000 0.285 87 T C -1.710 173.001 174.700 0.018 0.000 0.991 87 T CA -1.195 60.915 62.100 0.016 0.000 0.966 87 T CB 1.656 70.532 68.868 0.013 0.000 0.962 87 T HN 0.111 8.356 8.240 0.008 0.000 0.438 88 L N 3.381 124.618 121.223 0.022 0.000 2.362 88 L HA 0.956 nan 4.340 nan 0.000 0.271 88 L C -0.586 176.302 176.870 0.031 0.000 1.002 88 L CA -1.317 53.540 54.840 0.028 0.000 0.818 88 L CB 2.517 44.591 42.059 0.024 0.000 1.298 88 L HN 0.191 8.434 8.230 0.021 0.000 0.420 89 I N -1.591 119.003 120.570 0.040 0.000 2.493 89 I HA 0.442 nan 4.170 nan 0.000 0.298 89 I C -1.029 175.113 176.117 0.041 0.000 0.998 89 I CA -1.852 59.470 61.300 0.037 0.000 1.137 89 I CB 2.980 41.001 38.000 0.037 0.000 1.310 89 I HN 0.923 9.163 8.210 0.051 0.000 0.445 90 E N 4.885 125.104 120.200 0.033 0.000 2.465 90 E HA -0.260 nan 4.350 nan 0.000 0.260 90 E C -0.187 176.434 176.600 0.036 0.000 0.980 90 E CA 0.448 56.867 56.400 0.032 0.000 0.927 90 E CB 0.621 30.335 29.700 0.024 0.000 0.934 90 E HN 0.453 8.830 8.360 0.028 0.000 0.459 91 N N 8.134 126.859 118.700 0.040 0.000 3.027 91 N HA -0.078 nan 4.740 nan 0.000 0.309 91 N C 0.530 176.056 175.510 0.026 0.000 1.222 91 N CA -0.777 52.296 53.050 0.039 0.000 1.187 91 N CB -1.143 37.372 38.487 0.047 0.000 1.458 91 N HN 0.287 8.692 8.380 0.042 0.000 0.535 92 K N 3.211 123.624 120.400 0.023 0.000 2.167 92 K HA -0.198 nan 4.320 nan 0.000 0.203 92 K C 0.757 177.366 176.600 0.014 0.000 1.052 92 K CA 2.801 59.098 56.287 0.017 0.000 0.956 92 K CB -0.064 32.445 32.500 0.015 0.000 0.735 92 K HN 0.206 8.410 8.250 0.025 0.061 0.451 93 M N -3.854 115.755 119.600 0.015 0.000 2.539 93 M HA -0.148 nan 4.480 nan 0.000 0.261 93 M C -0.570 175.734 176.300 0.007 0.000 1.069 93 M CA 0.241 55.547 55.300 0.010 0.000 1.081 93 M CB -0.466 32.140 32.600 0.010 0.000 1.412 93 M HN -0.556 7.723 8.290 0.019 0.022 0.482 94 K N -4.501 115.904 120.400 0.009 0.000 3.150 94 K HA -0.387 nan 4.320 nan 0.000 0.267 94 K C -0.567 176.032 176.600 -0.001 0.000 1.028 94 K CA -0.043 56.247 56.287 0.006 0.000 0.753 94 K CB -2.679 29.824 32.500 0.004 0.000 1.288 94 K HN -0.543 7.594 8.250 0.013 0.121 0.473 95 V N -0.439 119.473 119.914 -0.003 0.000 2.479 95 V HA -0.126 nan 4.120 nan 0.000 0.281 95 V C -0.004 176.076 176.094 -0.024 0.000 1.031 95 V CA 1.375 63.664 62.300 -0.019 0.000 1.038 95 V CB -0.101 31.704 31.823 -0.031 0.000 0.981 95 V HN -0.224 8.304 8.190 0.004 -0.335 0.478 96 D N 3.668 124.051 120.400 -0.029 0.000 2.513 96 D HA 0.053 nan 4.640 nan 0.000 0.222 96 D C -0.478 175.795 176.300 -0.044 0.000 1.210 96 D CA -0.206 53.776 54.000 -0.031 0.000 0.825 96 D CB 0.748 41.534 40.800 -0.023 0.000 1.037 96 D HN 0.268 8.622 8.370 -0.027 0.000 0.506 97 E N -0.104 120.065 120.200 -0.051 0.000 2.263 97 E HA 0.165 nan 4.350 nan 0.000 0.264 97 E C -1.067 175.490 176.600 -0.071 0.000 0.923 97 E CA -1.457 54.913 56.400 -0.050 0.000 0.802 97 E CB 2.026 31.708 29.700 -0.031 0.000 1.228 97 E HN -0.392 7.878 8.360 -0.054 0.057 0.417 98 M N -1.695 117.884 119.600 -0.035 0.000 2.243 98 M HA 0.226 nan 4.480 nan 0.000 0.341 98 M C -0.456 175.796 176.300 -0.079 0.000 1.130 98 M CA 0.496 55.782 55.300 -0.023 0.000 1.162 98 M CB 0.850 33.568 32.600 0.196 0.000 1.497 98 M HN -0.017 8.265 8.290 -0.013 0.000 0.456 99 V N 3.744 123.523 119.914 -0.226 0.000 2.417 99 V HA 0.313 nan 4.120 nan 0.000 0.291 99 V C -1.033 175.038 176.094 -0.038 0.000 1.024 99 V CA -0.580 61.611 62.300 -0.182 0.000 0.861 99 V CB 0.990 32.600 31.823 -0.356 0.000 0.985 99 V HN 0.781 8.740 8.190 -0.384 0.000 0.436 100 T N 8.106 122.685 114.554 0.041 0.000 2.792 100 T HA 0.498 nan 4.350 nan 0.000 0.280 100 T C -0.964 173.779 174.700 0.072 0.000 0.990 100 T CA -0.753 61.406 62.100 0.099 0.000 0.960 100 T CB 1.084 70.026 68.868 0.123 0.000 0.939 100 T HN 0.204 8.458 8.240 0.024 0.000 0.439 101 V N 8.400 128.368 119.914 0.091 0.000 2.334 101 V HA 0.388 nan 4.120 nan 0.000 0.281 101 V C -1.584 174.534 176.094 0.041 0.000 1.016 101 V CA -1.071 61.264 62.300 0.058 0.000 0.832 101 V CB 1.017 32.885 31.823 0.075 0.000 0.999 101 V HN 1.122 9.385 8.190 0.123 0.000 0.439 102 R N 4.833 125.327 120.500 -0.010 0.000 2.787 102 R HA 0.483 nan 4.340 nan 0.000 0.271 102 R C -0.464 175.818 176.300 -0.029 0.000 0.993 102 R CA -1.280 54.797 56.100 -0.037 0.000 0.993 102 R CB 1.811 32.019 30.300 -0.153 0.000 1.155 102 R HN 0.296 8.550 8.270 -0.027 0.000 0.486 103 D N -2.271 118.123 120.400 -0.010 0.000 2.746 103 D HA -0.357 nan 4.640 nan 0.000 0.236 103 D C -0.320 175.984 176.300 0.007 0.000 1.129 103 D CA 1.435 55.436 54.000 0.003 0.000 0.691 103 D CB -1.630 39.171 40.800 0.003 0.000 1.077 103 D HN 0.129 8.498 8.370 -0.002 0.000 0.432 104 I N -0.767 119.811 120.570 0.014 0.000 2.517 104 I HA -0.104 nan 4.170 nan 0.000 0.285 104 I C 0.335 176.459 176.117 0.012 0.000 1.106 104 I CA 0.326 61.636 61.300 0.015 0.000 1.402 104 I CB 0.316 38.331 38.000 0.025 0.000 1.399 104 I HN 0.145 8.367 8.210 0.019 0.000 0.535 105 T N 9.540 124.098 114.554 0.007 0.000 2.867 105 T HA 0.015 nan 4.350 nan 0.000 0.297 105 T C -0.899 173.802 174.700 0.002 0.000 0.989 105 T CA 1.340 63.442 62.100 0.003 0.000 1.159 105 T CB -0.385 68.482 68.868 -0.001 0.000 0.928 105 T HN 0.401 8.645 8.240 0.006 0.000 0.538 106 L N 8.496 129.719 121.223 0.000 0.000 2.439 106 L HA 0.510 nan 4.340 nan 0.000 0.270 106 L C -2.442 174.420 176.870 -0.013 0.000 0.972 106 L CA -0.366 54.473 54.840 -0.001 0.000 0.836 106 L CB 3.745 45.808 42.059 0.007 0.000 1.255 106 L HN 0.428 8.657 8.230 -0.000 0.000 0.404 107 T N 1.590 116.129 114.554 -0.024 0.000 2.840 107 T HA 0.568 nan 4.350 nan 0.000 0.287 107 T C -1.507 173.164 174.700 -0.049 0.000 0.991 107 T CA -1.691 60.386 62.100 -0.038 0.000 0.964 107 T CB 0.883 69.722 68.868 -0.048 0.000 0.954 107 T HN 0.122 8.348 8.240 -0.024 0.000 0.438 108 S N 3.292 118.962 115.700 -0.049 0.000 2.851 108 S HA 0.661 nan 4.470 nan 0.000 0.317 108 S C -1.819 172.754 174.600 -0.046 0.000 1.144 108 S CA -2.129 56.043 58.200 -0.046 0.000 0.862 108 S CB 1.833 65.021 63.200 -0.021 0.000 1.259 108 S HN 0.717 8.999 8.310 -0.047 0.000 0.564 109 T N 2.727 117.269 114.554 -0.020 0.000 2.881 109 T HA 0.588 nan 4.350 nan 0.000 0.290 109 T C -1.372 173.366 174.700 0.064 0.000 1.000 109 T CA -0.433 61.667 62.100 0.001 0.000 0.978 109 T CB 2.457 71.297 68.868 -0.048 0.000 0.997 109 T HN -0.099 8.139 8.240 -0.004 0.000 0.443 110 S N 5.050 120.842 115.700 0.152 0.000 2.528 110 S HA 0.187 nan 4.470 nan 0.000 0.277 110 S C 1.168 175.934 174.600 0.277 0.000 1.297 110 S CA -1.056 57.297 58.200 0.256 0.000 1.052 110 S CB 0.460 63.880 63.200 0.367 0.000 0.917 110 S HN 0.763 9.067 8.310 0.163 0.104 0.492 111 E N 6.798 127.139 120.200 0.235 0.000 2.274 111 E HA -0.268 nan 4.350 nan 0.000 0.194 111 E C 1.044 177.747 176.600 0.171 0.000 0.996 111 E CA 2.263 58.785 56.400 0.203 0.000 0.840 111 E CB -0.271 29.441 29.700 0.019 0.000 0.772 111 E HN 0.378 8.878 8.360 0.232 0.000 0.491 112 H N -2.359 116.774 119.070 0.105 0.000 2.428 112 H HA -0.114 nan 4.556 nan 0.000 0.296 112 H C 0.754 175.883 175.328 -0.331 0.000 1.062 112 H CA 2.552 58.528 56.048 -0.120 0.000 1.350 112 H CB 0.505 30.176 29.762 -0.152 0.000 1.403 112 H HN 0.164 8.655 8.280 0.428 0.046 0.533 113 H N -4.290 114.968 119.070 0.312 0.000 3.540 113 H HA 0.094 nan 4.556 nan 0.000 0.259 113 H C -0.415 175.124 175.328 0.352 0.000 1.197 113 H CA -0.910 55.279 56.048 0.234 0.000 1.136 113 H CB 2.589 32.467 29.762 0.193 0.000 1.605 113 H HN -0.827 7.703 8.280 0.416 0.000 0.657 114 F N -1.132 118.931 119.950 0.188 0.000 3.039 114 F HA -0.388 nan 4.527 nan 0.000 0.287 114 F C -1.238 174.663 175.800 0.169 0.000 0.956 114 F CA 1.255 59.356 58.000 0.168 0.000 0.971 114 F CB -3.025 36.060 39.000 0.142 0.000 0.943 114 F HN -0.217 8.504 8.300 0.702 0.000 0.766 115 V N -0.797 119.304 119.914 0.313 0.000 2.769 115 V HA 0.206 nan 4.120 nan 0.000 0.312 115 V C 0.037 176.223 176.094 0.154 0.000 1.061 115 V CA -1.522 60.907 62.300 0.214 0.000 0.931 115 V CB 3.599 35.561 31.823 0.232 0.000 1.010 115 V HN -0.708 7.687 8.190 0.341 0.000 0.433 116 T N 7.358 121.960 114.554 0.080 0.000 2.923 116 T HA -0.089 nan 4.350 nan 0.000 0.304 116 T C -0.787 174.002 174.700 0.150 0.000 1.044 116 T CA 2.366 64.487 62.100 0.035 0.000 1.141 116 T CB -0.437 68.343 68.868 -0.146 0.000 1.023 116 T HN 0.460 8.724 8.240 0.041 0.000 0.533 117 I N 6.736 127.333 120.570 0.045 0.000 2.439 117 I HA 0.385 nan 4.170 nan 0.000 0.283 117 I C -2.518 173.587 176.117 -0.019 0.000 1.023 117 I CA -0.668 60.593 61.300 -0.065 0.000 1.100 117 I CB 2.455 40.337 38.000 -0.197 0.000 1.238 117 I HN 0.423 8.633 8.210 -0.000 0.000 0.445 118 D N 8.100 128.529 120.400 0.048 0.000 2.408 118 D HA 0.751 nan 4.640 nan 0.000 0.243 118 D C -1.572 174.732 176.300 0.007 0.000 1.075 118 D CA -1.729 52.302 54.000 0.052 0.000 0.832 118 D CB 2.812 43.705 40.800 0.155 0.000 1.162 118 D HN 0.380 8.796 8.370 0.077 0.000 0.515 119 G N 3.482 112.276 108.800 -0.011 0.000 2.782 119 G HA2 0.699 nan 3.960 nan 0.000 0.304 119 G HA3 0.699 nan 3.960 nan 0.000 0.304 119 G C -2.924 171.972 174.900 -0.006 0.000 1.315 119 G CA 0.050 45.142 45.100 -0.015 0.000 0.791 119 G HN 0.809 9.093 8.290 -0.010 0.000 0.519 120 K N -1.952 118.446 120.400 -0.003 0.000 2.501 120 K HA 0.755 nan 4.320 nan 0.000 0.252 120 K C -2.164 174.444 176.600 0.014 0.000 0.934 120 K CA -1.194 55.096 56.287 0.004 0.000 0.797 120 K CB 4.916 37.416 32.500 -0.000 0.000 1.270 120 K HN 0.684 8.931 8.250 -0.006 0.000 0.431 121 A N 2.791 125.626 122.820 0.024 0.000 2.320 121 A HA 0.887 nan 4.320 nan 0.000 0.334 121 A C -1.769 175.845 177.584 0.050 0.000 1.147 121 A CA -2.076 49.985 52.037 0.040 0.000 0.820 121 A CB 2.832 21.859 19.000 0.044 0.000 1.218 121 A HN 0.762 8.820 8.150 0.021 0.104 0.482 122 T N 3.019 117.621 114.554 0.080 0.000 2.890 122 T HA 0.582 nan 4.350 nan 0.000 0.295 122 T C -1.760 173.058 174.700 0.198 0.000 0.993 122 T CA 0.015 62.183 62.100 0.112 0.000 0.979 122 T CB 1.288 70.201 68.868 0.074 0.000 0.967 122 T HN 0.467 8.763 8.240 0.092 0.000 0.441 123 V N 6.960 126.964 119.914 0.151 0.000 2.555 123 V HA 0.943 nan 4.120 nan 0.000 0.302 123 V C -2.333 173.829 176.094 0.114 0.000 1.038 123 V CA -1.737 60.618 62.300 0.092 0.000 0.887 123 V CB 2.937 34.791 31.823 0.051 0.000 0.991 123 V HN 0.760 9.023 8.190 0.122 0.000 0.434 124 A N 5.796 128.589 122.820 -0.046 0.000 2.515 124 A HA 1.113 nan 4.320 nan 0.000 0.298 124 A C -3.001 174.525 177.584 -0.097 0.000 1.059 124 A CA -1.269 50.756 52.037 -0.020 0.000 0.698 124 A CB 3.521 22.532 19.000 0.018 0.000 1.289 124 A HN 0.469 8.462 8.150 -0.262 0.000 0.404 125 Y N -3.029 117.265 120.300 -0.009 0.000 2.609 125 Y HA 0.806 nan 4.550 nan 0.000 0.336 125 Y C -3.056 172.977 175.900 0.222 0.000 1.129 125 Y CA -2.190 55.980 58.100 0.118 0.000 1.040 125 Y CB 2.839 41.320 38.460 0.034 0.000 1.310 125 Y HN 0.512 8.838 8.280 0.076 0.000 0.460 126 I N 2.007 122.714 120.570 0.227 0.000 2.328 126 I HA 0.264 nan 4.170 nan 0.000 0.287 126 I C -2.196 173.967 176.117 0.076 0.000 1.012 126 I CA -3.075 58.234 61.300 0.015 0.000 1.195 126 I CB 0.344 38.351 38.000 0.012 0.000 1.350 126 I HN -0.441 8.034 8.210 0.441 0.000 0.464 127 P HA -0.126 nan 4.420 nan 0.000 0.262 127 P C -2.076 175.284 177.300 0.101 0.000 1.182 127 P CA 0.133 63.307 63.100 0.124 0.000 0.761 127 P CB 0.431 32.148 31.700 0.028 0.000 0.795 128 K N 5.606 126.082 120.400 0.127 0.000 3.038 128 K HA -0.007 nan 4.320 nan 0.000 0.232 128 K C 0.310 176.948 176.600 0.062 0.000 1.124 128 K CA 0.816 57.148 56.287 0.076 0.000 1.232 128 K CB 1.194 33.737 32.500 0.072 0.000 1.767 128 K HN 0.327 8.683 8.250 0.176 0.000 0.463 129 D N -2.527 117.909 120.400 0.059 0.000 2.301 129 D HA 0.176 nan 4.640 nan 0.000 0.206 129 D C -0.805 175.527 176.300 0.054 0.000 0.979 129 D CA 1.559 55.586 54.000 0.046 0.000 0.874 129 D CB 1.513 42.334 40.800 0.034 0.000 0.968 129 D HN 0.317 8.724 8.370 0.063 0.000 0.510 130 S N -3.352 112.392 115.700 0.074 0.000 2.595 130 S HA 0.614 nan 4.470 nan 0.000 0.281 130 S C -1.613 173.069 174.600 0.137 0.000 1.117 130 S CA -1.125 57.123 58.200 0.080 0.000 0.873 130 S CB 3.330 66.563 63.200 0.055 0.000 1.108 130 S HN -0.470 7.892 8.310 0.087 0.000 0.477 131 V N 0.573 120.566 119.914 0.132 0.000 2.417 131 V HA 0.494 nan 4.120 nan 0.000 0.291 131 V C -1.264 174.916 176.094 0.144 0.000 1.024 131 V CA -1.046 61.374 62.300 0.200 0.000 0.861 131 V CB 1.657 33.562 31.823 0.137 0.000 0.985 131 V HN 0.716 8.962 8.190 0.094 0.000 0.436 132 I N 6.870 127.529 120.570 0.148 0.000 2.532 132 I HA 0.431 nan 4.170 nan 0.000 0.292 132 I C -0.311 175.849 176.117 0.072 0.000 1.014 132 I CA -1.405 59.919 61.300 0.040 0.000 1.340 132 I CB 2.800 40.742 38.000 -0.097 0.000 1.422 132 I HN -0.007 8.377 8.210 0.290 0.000 0.528 133 G N 5.292 114.115 108.800 0.038 0.000 2.334 133 G HA2 0.020 nan 3.960 nan 0.000 0.261 133 G HA3 0.020 nan 3.960 nan 0.000 0.261 133 G C 0.631 175.554 174.900 0.038 0.000 1.257 133 G CA -0.209 44.914 45.100 0.038 0.000 0.935 133 G HN 0.002 8.306 8.290 0.023 0.000 0.480 134 L N 4.112 125.367 121.223 0.055 0.000 2.011 134 L HA -0.636 nan 4.340 nan 0.000 0.225 134 L C 1.842 178.730 176.870 0.029 0.000 1.084 134 L CA 3.276 58.149 54.840 0.055 0.000 0.791 134 L CB -0.543 41.545 42.059 0.049 0.000 0.898 134 L HN 0.498 8.764 8.230 0.060 0.000 0.440 135 S N -2.451 113.258 115.700 0.015 0.000 2.419 135 S HA -0.317 nan 4.470 nan 0.000 0.235 135 S C 1.977 176.569 174.600 -0.014 0.000 1.019 135 S CA 2.979 61.179 58.200 0.000 0.000 0.982 135 S CB -0.891 62.306 63.200 -0.005 0.000 0.789 135 S HN -0.064 8.255 8.310 0.016 0.000 0.490 136 K N 1.698 122.087 120.400 -0.018 0.000 2.147 136 K HA -0.212 nan 4.320 nan 0.000 0.205 136 K C 2.421 178.995 176.600 -0.043 0.000 1.049 136 K CA 2.013 58.274 56.287 -0.044 0.000 0.936 136 K CB -0.909 31.568 32.500 -0.037 0.000 0.722 136 K HN -0.035 8.076 8.250 -0.006 0.135 0.446 137 I N -0.135 120.424 120.570 -0.018 0.000 2.179 137 I HA -0.557 nan 4.170 nan 0.000 0.242 137 I C 1.478 177.598 176.117 0.006 0.000 1.088 137 I CA 3.870 65.166 61.300 -0.007 0.000 1.357 137 I CB -0.565 37.446 38.000 0.019 0.000 1.051 137 I HN -0.235 7.953 8.210 -0.005 0.020 0.409 138 N N -0.245 118.458 118.700 0.004 0.000 2.058 138 N HA -0.362 nan 4.740 nan 0.000 0.191 138 N C 2.315 177.822 175.510 -0.006 0.000 1.037 138 N CA 3.793 56.847 53.050 0.006 0.000 0.848 138 N CB -0.212 38.276 38.487 0.001 0.000 1.021 138 N HN -0.782 7.601 8.380 0.004 0.000 0.422 139 R N -0.316 120.163 120.500 -0.035 0.000 2.083 139 R HA -0.330 nan 4.340 nan 0.000 0.237 139 R C 2.526 178.776 176.300 -0.083 0.000 1.137 139 R CA 3.451 59.508 56.100 -0.072 0.000 0.951 139 R CB -0.195 30.034 30.300 -0.118 0.000 0.851 139 R HN 0.088 8.336 8.270 -0.037 0.000 0.434 140 I N -0.522 119.997 120.570 -0.085 0.000 2.226 140 I HA -0.472 nan 4.170 nan 0.000 0.245 140 I C 1.795 178.044 176.117 0.219 0.000 1.100 140 I CA 4.206 65.498 61.300 -0.013 0.000 1.374 140 I CB -0.263 37.765 38.000 0.047 0.000 1.057 140 I HN 0.036 8.197 8.210 -0.082 0.000 0.413 141 V N 0.083 120.084 119.914 0.146 0.000 2.255 141 V HA -0.587 nan 4.120 nan 0.000 0.247 141 V C 1.988 178.164 176.094 0.137 0.000 1.051 141 V CA 4.611 67.004 62.300 0.155 0.000 1.018 141 V CB -0.933 30.937 31.823 0.079 0.000 0.641 141 V HN -0.218 8.020 8.190 0.079 0.000 0.445 142 Q N -0.386 119.456 119.800 0.069 0.000 2.135 142 Q HA -0.389 nan 4.340 nan 0.000 0.204 142 Q C 2.063 178.070 176.000 0.011 0.000 0.981 142 Q CA 3.175 58.993 55.803 0.026 0.000 0.856 142 Q CB -0.007 28.731 28.738 -0.001 0.000 0.902 142 Q HN -0.215 8.085 8.270 0.049 0.000 0.425 143 F N 1.558 121.412 119.950 -0.160 0.000 2.046 143 F HA -0.399 nan 4.527 nan 0.000 0.297 143 F C 1.927 177.537 175.800 -0.316 0.000 1.123 143 F CA 3.566 61.372 58.000 -0.324 0.000 1.199 143 F CB 0.002 38.655 39.000 -0.579 0.000 0.972 143 F HN -0.116 8.165 8.300 0.115 0.088 0.474 144 F N -3.414 116.477 119.950 -0.099 0.000 2.365 144 F HA -0.319 nan 4.527 nan 0.000 0.300 144 F C 0.807 176.515 175.800 -0.153 0.000 1.090 144 F CA 2.774 60.668 58.000 -0.177 0.000 1.408 144 F CB -0.465 38.553 39.000 0.031 0.000 1.060 144 F HN -0.471 7.969 8.300 0.234 0.000 0.534 145 A N -2.999 119.845 122.820 0.041 0.000 1.968 145 A HA -0.144 nan 4.320 nan 0.000 0.217 145 A C 1.365 178.911 177.584 -0.063 0.000 1.169 145 A CA 1.627 53.666 52.037 0.003 0.000 0.638 145 A CB 0.040 19.044 19.000 0.006 0.000 0.812 145 A HN -0.326 7.749 8.150 0.071 0.118 0.446 146 Q N -1.611 118.105 119.800 -0.139 0.000 3.223 146 Q HA -0.069 nan 4.340 nan 0.000 0.299 146 Q C -1.341 174.592 176.000 -0.111 0.000 1.385 146 Q CA -0.639 55.074 55.803 -0.149 0.000 0.942 146 Q CB -2.169 26.457 28.738 -0.186 0.000 1.748 146 Q HN -0.312 7.760 8.270 -0.172 0.094 0.523 147 R N -1.013 119.478 120.500 -0.015 0.000 2.716 147 R HA 0.304 nan 4.340 nan 0.000 0.271 147 R C -3.196 173.101 176.300 -0.005 0.000 1.028 147 R CA -2.612 53.486 56.100 -0.003 0.000 0.883 147 R CB 2.347 32.572 30.300 -0.126 0.000 1.250 147 R HN -0.237 7.962 8.270 -0.014 0.062 0.465 148 P HA -0.024 nan 4.420 nan 0.000 0.275 148 P C -1.718 175.536 177.300 -0.077 0.000 1.276 148 P CA -0.003 62.946 63.100 -0.252 0.000 0.782 148 P CB 0.278 31.678 31.700 -0.499 0.000 0.851 149 Q N 4.400 124.207 119.800 0.012 0.000 2.333 149 Q HA 0.414 nan 4.340 nan 0.000 0.266 149 Q C -1.463 174.617 176.000 0.134 0.000 1.053 149 Q CA -1.918 53.922 55.803 0.061 0.000 0.890 149 Q CB 4.387 33.162 28.738 0.061 0.000 1.337 149 Q HN 0.897 9.077 8.270 0.026 0.105 0.474 150 V N 1.351 121.347 119.914 0.135 0.000 2.488 150 V HA 0.203 nan 4.120 nan 0.000 0.293 150 V C 0.308 176.486 176.094 0.140 0.000 1.027 150 V CA -0.920 61.486 62.300 0.177 0.000 0.862 150 V CB 2.060 33.981 31.823 0.162 0.000 1.008 150 V HN 0.230 8.480 8.190 0.100 0.000 0.428 151 Q N 7.811 127.718 119.800 0.178 0.000 2.156 151 Q HA -0.427 nan 4.340 nan 0.000 0.211 151 Q C 1.392 177.447 176.000 0.092 0.000 0.995 151 Q CA 3.815 59.703 55.803 0.142 0.000 0.877 151 Q CB 0.125 28.990 28.738 0.211 0.000 0.920 151 Q HN 0.686 9.108 8.270 0.253 0.000 0.416 152 E N -2.106 118.143 120.200 0.082 0.000 2.118 152 E HA -0.312 nan 4.350 nan 0.000 0.195 152 E C 2.435 179.060 176.600 0.042 0.000 0.992 152 E CA 3.466 59.899 56.400 0.055 0.000 0.804 152 E CB -0.838 28.891 29.700 0.047 0.000 0.741 152 E HN 0.474 8.875 8.360 0.094 0.016 0.458 153 R N -0.780 119.750 120.500 0.049 0.000 2.075 153 R HA -0.166 nan 4.340 nan 0.000 0.226 153 R C 2.056 178.365 176.300 0.016 0.000 1.114 153 R CA 2.662 58.782 56.100 0.033 0.000 0.972 153 R CB 0.098 30.426 30.300 0.047 0.000 0.869 153 R HN -0.301 7.892 8.270 0.067 0.118 0.437 154 L N -0.949 120.296 121.223 0.036 0.000 2.013 154 L HA -0.420 nan 4.340 nan 0.000 0.212 154 L C 1.636 178.496 176.870 -0.017 0.000 1.073 154 L CA 3.660 58.516 54.840 0.027 0.000 0.753 154 L CB -0.499 41.594 42.059 0.057 0.000 0.890 154 L HN 0.057 8.321 8.230 0.056 0.000 0.432 155 T N 1.003 115.557 114.554 0.001 0.000 2.684 155 T HA -0.411 nan 4.350 nan 0.000 0.267 155 T C 2.360 177.030 174.700 -0.050 0.000 1.036 155 T CA 4.882 66.975 62.100 -0.010 0.000 1.148 155 T CB -0.715 68.163 68.868 0.018 0.000 0.863 155 T HN -0.170 8.084 8.240 0.024 0.000 0.436 156 Q N 0.846 120.619 119.800 -0.045 0.000 2.061 156 Q HA -0.376 nan 4.340 nan 0.000 0.204 156 Q C 2.313 178.239 176.000 -0.124 0.000 0.984 156 Q CA 3.453 59.219 55.803 -0.061 0.000 0.846 156 Q CB -0.761 27.957 28.738 -0.033 0.000 0.902 156 Q HN -0.566 7.691 8.270 -0.021 0.000 0.421 157 Q N -0.311 119.382 119.800 -0.179 0.000 2.061 157 Q HA -0.332 nan 4.340 nan 0.000 0.204 157 Q C 2.622 178.280 176.000 -0.569 0.000 0.984 157 Q CA 3.247 58.822 55.803 -0.380 0.000 0.846 157 Q CB -0.063 28.399 28.738 -0.459 0.000 0.902 157 Q HN 0.119 8.315 8.270 -0.123 0.000 0.421 158 I N -0.392 119.910 120.570 -0.446 0.000 2.163 158 I HA -0.521 nan 4.170 nan 0.000 0.243 158 I C 1.934 177.948 176.117 -0.171 0.000 1.085 158 I CA 3.720 64.845 61.300 -0.292 0.000 1.347 158 I CB -0.322 37.618 38.000 -0.100 0.000 1.044 158 I HN -0.146 7.874 8.210 -0.317 0.000 0.408 159 L N -0.115 121.025 121.223 -0.139 0.000 1.989 159 L HA -0.392 nan 4.340 nan 0.000 0.211 159 L C 1.681 178.497 176.870 -0.090 0.000 1.071 159 L CA 3.700 58.477 54.840 -0.106 0.000 0.749 159 L CB -0.325 41.680 42.059 -0.090 0.000 0.890 159 L HN -0.278 7.870 8.230 -0.137 0.000 0.431 160 I N -1.730 118.782 120.570 -0.097 0.000 2.179 160 I HA -0.661 nan 4.170 nan 0.000 0.242 160 I C 1.615 177.713 176.117 -0.032 0.000 1.088 160 I CA 4.331 65.594 61.300 -0.062 0.000 1.357 160 I CB -0.620 37.344 38.000 -0.060 0.000 1.051 160 I HN -0.157 7.980 8.210 -0.121 0.000 0.409 161 A N 0.041 122.835 122.820 -0.042 0.000 1.892 161 A HA -0.360 nan 4.320 nan 0.000 0.218 161 A C 2.006 179.645 177.584 0.090 0.000 1.188 161 A CA 3.422 55.526 52.037 0.111 0.000 0.631 161 A CB -0.942 18.214 19.000 0.260 0.000 0.822 161 A HN 0.117 8.173 8.150 -0.156 0.000 0.447 162 L N -2.650 118.582 121.223 0.016 0.000 2.056 162 L HA -0.494 nan 4.340 nan 0.000 0.207 162 L C 2.449 179.290 176.870 -0.049 0.000 1.078 162 L CA 3.083 57.902 54.840 -0.035 0.000 0.749 162 L CB -0.362 41.642 42.059 -0.092 0.000 0.901 162 L HN -0.155 8.063 8.230 -0.019 0.000 0.433 163 Q N -1.557 118.222 119.800 -0.035 0.000 2.135 163 Q HA -0.429 nan 4.340 nan 0.000 0.204 163 Q C 2.835 178.830 176.000 -0.009 0.000 0.981 163 Q CA 3.662 59.454 55.803 -0.019 0.000 0.856 163 Q CB -0.224 28.506 28.738 -0.013 0.000 0.902 163 Q HN 0.132 8.378 8.270 -0.040 0.000 0.425 164 T N 2.595 117.149 114.554 -0.001 0.000 2.643 164 T HA -0.199 nan 4.350 nan 0.000 0.264 164 T C 2.459 177.162 174.700 0.005 0.000 1.045 164 T CA 4.409 66.511 62.100 0.003 0.000 1.155 164 T CB -0.401 68.473 68.868 0.011 0.000 0.863 164 T HN -0.071 8.164 8.240 0.002 0.006 0.420 165 L N -0.369 120.866 121.223 0.019 0.000 2.046 165 L HA -0.316 nan 4.340 nan 0.000 0.208 165 L C 1.931 178.794 176.870 -0.012 0.000 1.077 165 L CA 2.881 57.732 54.840 0.018 0.000 0.747 165 L CB -0.108 41.984 42.059 0.056 0.000 0.896 165 L HN -0.142 8.111 8.230 0.038 0.000 0.432 166 L N -5.267 115.930 121.223 -0.043 0.000 2.418 166 L HA -0.002 nan 4.340 nan 0.000 0.218 166 L C 1.107 177.979 176.870 0.003 0.000 1.125 166 L CA 0.272 55.082 54.840 -0.050 0.000 0.835 166 L CB 0.282 42.262 42.059 -0.133 0.000 0.953 166 L HN 0.095 8.294 8.230 -0.051 0.000 0.454 167 G N -0.779 108.024 108.800 0.005 0.000 2.246 167 G HA2 -0.427 nan 3.960 nan 0.000 0.273 167 G HA3 -0.427 nan 3.960 nan 0.000 0.273 167 G C -1.393 173.524 174.900 0.029 0.000 1.055 167 G CA 0.639 45.748 45.100 0.016 0.000 0.851 167 G HN -0.347 7.906 8.290 -0.003 0.035 0.500 168 T N -1.850 112.725 114.554 0.036 0.000 2.923 168 T HA 0.216 nan 4.350 nan 0.000 0.311 168 T C -2.263 172.470 174.700 0.054 0.000 1.183 168 T CA -1.100 61.035 62.100 0.058 0.000 1.020 168 T CB 2.937 71.869 68.868 0.106 0.000 1.165 168 T HN -0.682 7.572 8.240 0.023 0.000 0.482 169 N N -0.652 118.082 118.700 0.057 0.000 2.373 169 N HA -0.039 nan 4.740 nan 0.000 0.181 169 N C -0.338 175.235 175.510 0.105 0.000 1.082 169 N CA 0.418 53.501 53.050 0.055 0.000 0.885 169 N CB 0.457 38.967 38.487 0.038 0.000 0.977 169 N HN 0.353 8.764 8.380 0.052 0.000 0.462 170 N N 0.717 119.507 118.700 0.150 0.000 2.744 170 N HA -0.037 nan 4.740 nan 0.000 0.290 170 N C -2.090 173.665 175.510 0.408 0.000 1.206 170 N CA 0.419 53.646 53.050 0.296 0.000 1.119 170 N CB -1.145 37.456 38.487 0.190 0.000 1.449 170 N HN -0.138 8.264 8.380 0.120 0.050 0.514 171 V N 0.657 120.692 119.914 0.201 0.000 2.971 171 V HA 0.757 nan 4.120 nan 0.000 0.309 171 V C -2.461 173.341 176.094 -0.488 0.000 1.130 171 V CA -1.094 61.134 62.300 -0.120 0.000 0.964 171 V CB 4.487 36.266 31.823 -0.074 0.000 1.029 171 V HN -0.030 8.241 8.190 0.188 0.032 0.427 172 A N 4.165 126.452 122.820 -0.889 0.000 2.455 172 A HA 0.922 nan 4.320 nan 0.000 0.300 172 A C -2.727 174.471 177.584 -0.643 0.000 1.040 172 A CA -1.123 50.294 52.037 -1.032 0.000 0.697 172 A CB 3.310 20.985 19.000 -2.208 0.000 1.265 172 A HN 0.609 8.267 8.150 -0.819 0.000 0.407 173 V N 1.656 121.407 119.914 -0.271 0.000 2.638 173 V HA 0.726 nan 4.120 nan 0.000 0.306 173 V C -2.116 174.058 176.094 0.133 0.000 1.052 173 V CA -1.109 61.176 62.300 -0.026 0.000 0.885 173 V CB 3.373 35.171 31.823 -0.041 0.000 0.999 173 V HN 0.746 8.796 8.190 -0.233 0.000 0.424 174 S N 4.338 120.171 115.700 0.222 0.000 2.557 174 S HA 0.892 nan 4.470 nan 0.000 0.291 174 S C -2.165 172.493 174.600 0.097 0.000 1.116 174 S CA -1.767 56.539 58.200 0.176 0.000 0.992 174 S CB 2.222 65.528 63.200 0.177 0.000 1.028 174 S HN 0.613 9.061 8.310 0.230 0.000 0.484 175 I N 6.155 126.765 120.570 0.067 0.000 2.498 175 I HA 0.528 nan 4.170 nan 0.000 0.290 175 I C -2.690 173.450 176.117 0.038 0.000 1.032 175 I CA -0.719 60.609 61.300 0.047 0.000 1.073 175 I CB 3.954 41.981 38.000 0.046 0.000 1.251 175 I HN 1.076 9.328 8.210 0.070 0.000 0.426 176 D N 6.928 127.340 120.400 0.021 0.000 2.408 176 D HA 0.745 nan 4.640 nan 0.000 0.243 176 D C -2.544 173.758 176.300 0.004 0.000 1.075 176 D CA -1.288 52.718 54.000 0.010 0.000 0.832 176 D CB 3.488 44.280 40.800 -0.013 0.000 1.162 176 D HN 0.303 8.682 8.370 0.016 0.000 0.515 177 A N 3.581 126.410 122.820 0.015 0.000 2.594 177 A HA 0.858 nan 4.320 nan 0.000 0.291 177 A C -2.725 174.859 177.584 -0.000 0.000 1.105 177 A CA -0.934 51.091 52.037 -0.021 0.000 0.694 177 A CB 4.290 23.240 19.000 -0.084 0.000 1.291 177 A HN 0.892 9.068 8.150 0.043 0.000 0.410 178 V N 0.316 120.194 119.914 -0.060 0.000 2.384 178 V HA 0.367 nan 4.120 nan 0.000 0.287 178 V C -1.226 174.789 176.094 -0.132 0.000 1.020 178 V CA -0.960 61.296 62.300 -0.074 0.000 0.850 178 V CB 1.730 33.461 31.823 -0.154 0.000 0.987 178 V HN 0.453 8.489 8.190 -0.069 0.112 0.436 179 H N 7.267 126.277 119.070 -0.100 0.000 2.594 179 H HA 0.383 nan 4.556 nan 0.000 0.304 179 H C 0.629 175.900 175.328 -0.095 0.000 1.068 179 H CA -0.744 55.293 56.048 -0.019 0.000 1.308 179 H CB 0.837 30.601 29.762 0.003 0.000 1.409 179 H HN 0.448 8.838 8.280 0.183 0.000 0.460 180 Y N 4.764 125.113 120.300 0.081 0.000 2.616 180 Y HA -0.211 nan 4.550 nan 0.000 0.296 180 Y C 1.301 177.224 175.900 0.038 0.000 1.154 180 Y CA 3.367 61.496 58.100 0.048 0.000 1.325 180 Y CB -0.403 38.073 38.460 0.027 0.000 1.007 180 Y HN 0.756 9.282 8.280 0.410 0.000 0.542 181 C N -4.632 114.768 119.300 0.166 0.000 2.573 181 C HA 0.111 nan 4.460 nan 0.000 0.273 181 C C 0.100 175.061 174.990 -0.048 0.000 1.346 181 C CA 0.369 59.401 59.018 0.022 0.000 1.702 181 C CB -2.111 25.673 27.740 0.074 0.000 1.751 181 C HN 0.174 8.495 8.230 0.234 0.049 0.583 182 V N 0.672 120.581 119.914 -0.009 0.000 3.250 182 V HA 0.053 nan 4.120 nan 0.000 0.240 182 V C 1.109 177.166 176.094 -0.061 0.000 1.275 182 V CA 2.334 64.606 62.300 -0.046 0.000 1.206 182 V CB 0.765 32.560 31.823 -0.047 0.000 0.976 182 V HN -0.144 7.870 8.190 0.020 0.188 0.467 183 K N 0.741 121.088 120.400 -0.089 0.000 2.078 183 K HA -0.095 nan 4.320 nan 0.000 0.203 183 K C 1.367 177.947 176.600 -0.034 0.000 1.043 183 K CA 2.955 59.171 56.287 -0.118 0.000 0.960 183 K CB 0.464 32.775 32.500 -0.316 0.000 0.761 183 K HN -0.113 8.008 8.250 -0.097 0.071 0.448 184 A N -2.537 120.309 122.820 0.044 0.000 2.167 184 A HA -0.077 nan 4.320 nan 0.000 0.214 184 A C -0.841 176.770 177.584 0.045 0.000 1.151 184 A CA 1.340 53.440 52.037 0.105 0.000 0.735 184 A CB 0.559 19.692 19.000 0.221 0.000 0.802 184 A HN -0.136 7.932 8.150 0.060 0.118 0.467 185 R N -6.026 114.476 120.500 0.004 0.000 2.741 185 R HA 0.034 nan 4.340 nan 0.000 0.274 185 R C -0.636 175.634 176.300 -0.050 0.000 1.029 185 R CA -0.337 55.750 56.100 -0.022 0.000 0.880 185 R CB 1.800 32.084 30.300 -0.028 0.000 1.264 185 R HN -0.858 7.363 8.270 -0.008 0.044 0.465 186 G N 2.079 110.852 108.800 -0.046 0.000 2.559 186 G HA2 -0.351 nan 3.960 nan 0.000 0.282 186 G HA3 -0.351 nan 3.960 nan 0.000 0.282 186 G C -0.335 174.547 174.900 -0.029 0.000 1.177 186 G CA 1.020 46.094 45.100 -0.044 0.000 0.960 186 G HN 0.272 8.543 8.290 -0.033 0.000 0.540 187 I N 4.744 125.294 120.570 -0.033 0.000 3.111 187 I HA -0.121 nan 4.170 nan 0.000 0.272 187 I C -0.565 175.536 176.117 -0.026 0.000 1.268 187 I CA -0.438 60.847 61.300 -0.026 0.000 1.467 187 I CB 0.206 38.188 38.000 -0.029 0.000 1.087 187 I HN 0.148 8.333 8.210 -0.042 0.000 0.467 188 R N -1.616 118.866 120.500 -0.030 0.000 3.251 188 R HA -0.338 nan 4.340 nan 0.000 0.249 188 R C -1.141 175.139 176.300 -0.032 0.000 0.949 188 R CA 0.543 56.627 56.100 -0.027 0.000 0.645 188 R CB -2.512 27.779 30.300 -0.014 0.000 1.065 188 R HN -0.641 7.567 8.270 -0.036 0.041 0.452 189 D N -0.079 120.295 120.400 -0.043 0.000 2.352 189 D HA 0.041 nan 4.640 nan 0.000 0.245 189 D C -0.540 175.725 176.300 -0.059 0.000 1.224 189 D CA -0.094 53.880 54.000 -0.044 0.000 0.879 189 D CB 0.471 41.244 40.800 -0.045 0.000 1.057 189 D HN -0.389 7.953 8.370 -0.048 0.000 0.491 190 A N 4.477 127.268 122.820 -0.048 0.000 2.119 190 A HA 0.006 nan 4.320 nan 0.000 0.217 190 A C 1.024 178.575 177.584 -0.056 0.000 1.153 190 A CA 1.900 53.904 52.037 -0.055 0.000 0.692 190 A CB 0.618 19.600 19.000 -0.029 0.000 0.799 190 A HN 0.192 8.321 8.150 -0.035 0.000 0.458 191 T N -5.377 109.151 114.554 -0.044 0.000 3.023 191 T HA 0.100 nan 4.350 nan 0.000 0.249 191 T C 0.859 175.536 174.700 -0.039 0.000 1.050 191 T CA -0.642 61.436 62.100 -0.037 0.000 1.088 191 T CB 0.168 69.022 68.868 -0.022 0.000 0.946 191 T HN -0.379 8.014 8.240 -0.039 -0.177 0.480 192 S N 4.686 120.361 115.700 -0.042 0.000 2.579 192 S HA -0.079 nan 4.470 nan 0.000 0.275 192 S C -0.493 174.087 174.600 -0.033 0.000 1.345 192 S CA 0.492 58.671 58.200 -0.035 0.000 1.031 192 S CB 0.803 63.981 63.200 -0.036 0.000 0.892 192 S HN -0.367 8.215 8.310 -0.045 -0.299 0.529 193 A N 1.676 124.487 122.820 -0.016 0.000 2.515 193 A HA 0.467 nan 4.320 nan 0.000 0.298 193 A C -1.252 176.345 177.584 0.022 0.000 1.059 193 A CA -0.343 51.697 52.037 0.006 0.000 0.698 193 A CB 2.519 21.512 19.000 -0.013 0.000 1.289 193 A HN 0.072 8.212 8.150 -0.017 0.000 0.404 194 T N 3.430 118.023 114.554 0.066 0.000 2.823 194 T HA 0.327 nan 4.350 nan 0.000 0.279 194 T C -0.994 173.742 174.700 0.060 0.000 0.998 194 T CA -0.443 61.693 62.100 0.060 0.000 0.994 194 T CB 1.785 70.704 68.868 0.086 0.000 0.960 194 T HN 0.570 8.876 8.240 0.109 0.000 0.448 195 T N 6.772 121.349 114.554 0.038 0.000 2.812 195 T HA 0.687 nan 4.350 nan 0.000 0.282 195 T C -0.975 173.750 174.700 0.043 0.000 0.990 195 T CA -0.493 61.628 62.100 0.035 0.000 0.960 195 T CB 1.649 70.527 68.868 0.017 0.000 0.948 195 T HN 0.334 8.590 8.240 0.027 0.000 0.438 196 T N 3.702 118.289 114.554 0.054 0.000 2.876 196 T HA 0.494 nan 4.350 nan 0.000 0.289 196 T C -1.457 173.285 174.700 0.069 0.000 1.014 196 T CA -1.868 60.266 62.100 0.057 0.000 0.986 196 T CB 2.869 71.772 68.868 0.059 0.000 1.021 196 T HN 0.677 8.951 8.240 0.056 0.000 0.458 197 T N -1.844 112.756 114.554 0.077 0.000 2.909 197 T HA 0.717 nan 4.350 nan 0.000 0.299 197 T C -1.715 173.030 174.700 0.076 0.000 1.073 197 T CA -2.166 59.999 62.100 0.107 0.000 0.999 197 T CB 1.906 70.876 68.868 0.170 0.000 1.098 197 T HN 0.105 8.385 8.240 0.067 0.000 0.477 198 S N 2.904 118.634 115.700 0.049 0.000 2.647 198 S HA 0.368 nan 4.470 nan 0.000 0.300 198 S C -1.690 172.893 174.600 -0.029 0.000 1.129 198 S CA -0.872 57.335 58.200 0.011 0.000 1.029 198 S CB 2.517 65.710 63.200 -0.012 0.000 1.007 198 S HN 0.780 9.121 8.310 0.052 0.000 0.484 199 L N 4.750 125.971 121.223 -0.004 0.000 2.329 199 L HA 0.763 nan 4.340 nan 0.000 0.279 199 L C -0.652 176.227 176.870 0.015 0.000 1.014 199 L CA -1.021 53.809 54.840 -0.018 0.000 0.814 199 L CB 2.618 44.722 42.059 0.075 0.000 1.257 199 L HN 0.177 8.421 8.230 0.023 0.000 0.424 200 G N -0.317 108.500 108.800 0.028 0.000 2.481 200 G HA2 0.443 nan 3.960 nan 0.000 0.315 200 G HA3 0.443 nan 3.960 nan 0.000 0.315 200 G C -1.159 173.833 174.900 0.154 0.000 1.231 200 G CA -1.494 43.646 45.100 0.067 0.000 0.968 200 G HN 0.327 8.607 8.290 -0.016 0.000 0.482 201 G N 1.928 110.782 108.800 0.089 0.000 2.634 201 G HA2 -0.491 nan 3.960 nan 0.000 0.309 201 G HA3 -0.491 nan 3.960 nan 0.000 0.309 201 G C 1.211 176.130 174.900 0.030 0.000 1.265 201 G CA 1.006 46.144 45.100 0.064 0.000 0.998 201 G HN -0.041 8.284 8.290 0.059 0.000 0.551 202 L N 2.424 123.616 121.223 -0.051 0.000 2.129 202 L HA -0.432 nan 4.340 nan 0.000 0.212 202 L C 2.513 179.270 176.870 -0.189 0.000 1.087 202 L CA 2.814 57.554 54.840 -0.167 0.000 0.757 202 L CB -0.173 41.709 42.059 -0.296 0.000 0.896 202 L HN 0.055 8.637 8.230 -0.044 -0.378 0.434 203 F N -3.363 116.560 119.950 -0.045 0.000 2.408 203 F HA -0.383 nan 4.527 nan 0.000 0.300 203 F C 1.321 177.107 175.800 -0.024 0.000 1.090 203 F CA 3.342 61.312 58.000 -0.051 0.000 1.427 203 F CB -0.634 38.279 39.000 -0.144 0.000 1.070 203 F HN -0.489 7.800 8.300 0.027 0.027 0.549 204 K N -2.270 118.199 120.400 0.115 0.000 2.344 204 K HA 0.017 nan 4.320 nan 0.000 0.200 204 K C 2.452 179.062 176.600 0.017 0.000 1.132 204 K CA 1.689 58.018 56.287 0.070 0.000 0.935 204 K CB 1.305 33.843 32.500 0.064 0.000 1.089 204 K HN -0.149 7.981 8.250 0.090 0.173 0.496 205 S N 1.076 116.774 115.700 -0.004 0.000 2.338 205 S HA -0.196 nan 4.470 nan 0.000 0.218 205 S C 0.906 175.476 174.600 -0.050 0.000 1.032 205 S CA 2.991 61.176 58.200 -0.025 0.000 0.999 205 S CB 0.173 63.355 63.200 -0.029 0.000 0.905 205 S HN -0.023 8.289 8.310 0.004 0.000 0.439 206 S N 1.797 117.452 115.700 -0.075 0.000 2.448 206 S HA 0.040 nan 4.470 nan 0.000 0.279 206 S C 0.034 174.565 174.600 -0.116 0.000 1.195 206 S CA -0.887 57.257 58.200 -0.094 0.000 1.051 206 S CB 0.532 63.661 63.200 -0.117 0.000 0.948 206 S HN -0.272 7.871 8.310 -0.086 0.116 0.493 207 Q N 9.539 129.256 119.800 -0.137 0.000 2.224 207 Q HA -0.358 nan 4.340 nan 0.000 0.203 207 Q C 1.384 177.234 176.000 -0.249 0.000 0.970 207 Q CA 3.280 58.925 55.803 -0.264 0.000 0.865 207 Q CB -0.075 28.514 28.738 -0.248 0.000 0.922 207 Q HN 0.805 9.012 8.270 -0.105 0.000 0.445 208 N N -0.698 117.933 118.700 -0.115 0.000 2.039 208 N HA -0.244 nan 4.740 nan 0.000 0.193 208 N C 1.784 177.279 175.510 -0.025 0.000 1.044 208 N CA 3.363 56.386 53.050 -0.045 0.000 0.847 208 N CB -0.296 38.168 38.487 -0.038 0.000 1.030 208 N HN -0.326 7.963 8.380 -0.101 0.030 0.422 209 T N 3.476 117.984 114.554 -0.077 0.000 2.674 209 T HA -0.329 nan 4.350 nan 0.000 0.265 209 T C 1.778 176.505 174.700 0.046 0.000 1.039 209 T CA 4.292 66.327 62.100 -0.109 0.000 1.150 209 T CB -0.436 68.234 68.868 -0.330 0.000 0.864 209 T HN -0.661 7.515 8.240 -0.108 0.000 0.427 210 R N 1.441 121.965 120.500 0.040 0.000 2.112 210 R HA -0.524 nan 4.340 nan 0.000 0.242 210 R C 1.948 178.441 176.300 0.321 0.000 1.137 210 R CA 3.797 60.010 56.100 0.189 0.000 0.944 210 R CB -0.082 30.222 30.300 0.007 0.000 0.857 210 R HN 0.222 8.458 8.270 -0.057 0.000 0.435 211 H N -2.061 117.099 119.070 0.151 0.000 2.423 211 H HA -0.217 nan 4.556 nan 0.000 0.297 211 H C 2.778 178.181 175.328 0.124 0.000 1.075 211 H CA 2.289 58.408 56.048 0.118 0.000 1.342 211 H CB 0.022 29.826 29.762 0.070 0.000 1.395 211 H HN -0.118 8.161 8.280 -0.001 0.000 0.530 212 E N 0.383 120.739 120.200 0.260 0.000 2.077 212 E HA -0.398 nan 4.350 nan 0.000 0.193 212 E C 2.194 178.949 176.600 0.259 0.000 0.989 212 E CA 2.880 59.404 56.400 0.206 0.000 0.800 212 E CB -0.148 29.651 29.700 0.165 0.000 0.746 212 E HN -0.508 7.903 8.360 0.226 0.084 0.452 213 F N 1.150 121.232 119.950 0.221 0.000 2.060 213 F HA -0.325 nan 4.527 nan 0.000 0.295 213 F C 1.230 177.123 175.800 0.155 0.000 1.120 213 F CA 2.924 61.059 58.000 0.225 0.000 1.205 213 F CB 0.313 39.508 39.000 0.326 0.000 0.986 213 F HN -0.342 8.257 8.300 0.500 0.002 0.470 214 L N -2.518 118.714 121.223 0.015 0.000 2.043 214 L HA -0.543 nan 4.340 nan 0.000 0.212 214 L C 2.729 179.514 176.870 -0.142 0.000 1.075 214 L CA 3.015 57.771 54.840 -0.140 0.000 0.752 214 L CB -0.583 41.534 42.059 0.096 0.000 0.891 214 L HN 0.006 8.453 8.230 0.360 0.000 0.432 215 R N 0.201 120.680 120.500 -0.035 0.000 2.105 215 R HA -0.295 nan 4.340 nan 0.000 0.239 215 R C 1.085 177.362 176.300 -0.038 0.000 1.135 215 R CA 2.948 59.030 56.100 -0.031 0.000 0.967 215 R CB -0.185 30.126 30.300 0.017 0.000 0.861 215 R HN 0.259 8.449 8.270 0.045 0.107 0.442 216 A N -3.563 119.231 122.820 -0.042 0.000 2.066 216 A HA -0.035 nan 4.320 nan 0.000 0.218 216 A C -0.676 176.907 177.584 -0.002 0.000 1.157 216 A CA 0.787 52.836 52.037 0.020 0.000 0.670 216 A CB 0.212 19.233 19.000 0.034 0.000 0.804 216 A HN -0.433 7.584 8.150 -0.045 0.106 0.453 217 V N -1.864 117.920 119.914 -0.217 0.000 2.740 217 V HA -0.189 nan 4.120 nan 0.000 0.303 217 V C 0.100 176.175 176.094 -0.032 0.000 1.054 217 V CA 0.600 62.781 62.300 -0.198 0.000 1.106 217 V CB -0.557 31.055 31.823 -0.352 0.000 0.957 217 V HN -0.653 7.179 8.190 -0.315 0.169 0.486 218 R N 6.179 126.709 120.500 0.049 0.000 1.272 218 R HA -0.370 nan 4.340 nan 0.000 0.419 218 R C -1.924 174.427 176.300 0.086 0.000 1.318 218 R CA 0.312 56.441 56.100 0.049 0.000 1.012 218 R CB -0.426 29.848 30.300 -0.043 0.000 3.123 218 R HN 0.627 8.919 8.270 0.036 0.000 0.502 219 H N 4.962 124.020 119.070 -0.019 0.000 2.934 219 H HA 0.137 nan 4.556 nan 0.000 0.340 219 H C -1.441 173.910 175.328 0.038 0.000 1.008 219 H CA -1.171 54.902 56.048 0.042 0.000 1.317 219 H CB 2.428 32.207 29.762 0.028 0.000 1.670 219 H HN 0.374 8.739 8.280 0.141 0.000 0.516 220 H N 3.793 122.891 119.070 0.048 0.000 2.929 220 H HA -0.083 nan 4.556 nan 0.000 0.317 220 H C 0.463 175.820 175.328 0.049 0.000 1.031 220 H CA 0.736 56.803 56.048 0.032 0.000 1.466 220 H CB 0.428 30.192 29.762 0.004 0.000 1.482 220 H HN 0.328 8.821 8.280 0.354 0.000 0.561 221 N N 0.000 118.764 118.700 0.106 0.000 1.763 221 N HA 0.000 nan 4.740 nan 0.000 0.220 221 N CA 0.000 53.096 53.050 0.076 0.000 0.885 221 N CB 0.000 38.535 38.487 0.081 0.000 1.341 221 N HN 0.000 8.407 8.380 0.044 0.000 0.667