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 1n3r_1_K DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK 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 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 31.706 31.700 0.009 0.000 0.726 2 S N 1.536 117.237 115.700 0.002 0.000 2.860 2 S HA 0.482 4.952 4.470 -0.000 0.000 0.181 2 S C 0.672 175.271 174.600 -0.001 0.000 0.763 2 S CA 0.259 58.458 58.200 -0.002 0.000 0.829 2 S CB 0.043 63.237 63.200 -0.009 0.000 0.793 2 S HN 0.447 nan 8.310 nan 0.000 0.614 3 L N -0.643 120.575 121.223 -0.009 0.000 3.080 3 L HA 0.556 4.896 4.340 -0.000 0.000 0.223 3 L C -0.695 176.170 176.870 -0.007 0.000 1.949 3 L CA -0.475 54.360 54.840 -0.008 0.000 2.355 3 L CB 1.091 43.129 42.059 -0.035 0.000 2.276 3 L HN 0.416 nan 8.230 nan 0.000 0.601 4 S N -1.125 114.560 115.700 -0.025 0.000 2.547 4 S HA 0.339 4.809 4.470 -0.000 0.000 0.281 4 S C 0.093 174.658 174.600 -0.059 0.000 1.118 4 S CA -0.666 57.520 58.200 -0.023 0.000 0.947 4 S CB 1.982 65.186 63.200 0.007 0.000 1.053 4 S HN 0.429 nan 8.310 nan 0.000 0.482 5 K N 2.272 122.647 120.400 -0.042 0.000 2.032 5 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 5 K C 1.353 177.904 176.600 -0.081 0.000 1.048 5 K CA 2.003 58.259 56.287 -0.051 0.000 0.927 5 K CB -0.140 32.343 32.500 -0.028 0.000 0.712 5 K HN 0.601 nan 8.250 nan 0.000 0.441 6 E N 0.659 120.812 120.200 -0.077 0.000 2.046 6 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 6 E C 1.956 178.366 176.600 -0.317 0.000 0.982 6 E CA 1.112 57.444 56.400 -0.115 0.000 0.800 6 E CB -0.256 29.437 29.700 -0.011 0.000 0.756 6 E HN 0.321 nan 8.360 nan 0.000 0.449 7 A N 1.300 123.853 122.820 -0.444 0.000 1.917 7 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 7 A C 2.372 179.653 177.584 -0.504 0.000 1.182 7 A CA 2.202 53.767 52.037 -0.787 0.000 0.633 7 A CB -1.009 17.763 19.000 -0.379 0.000 0.819 7 A HN 0.298 nan 8.150 nan 0.000 0.448 8 A N -0.316 122.319 122.820 -0.308 0.000 1.858 8 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 8 A C 2.187 179.664 177.584 -0.178 0.000 1.190 8 A CA 1.523 53.422 52.037 -0.230 0.000 0.617 8 A CB -0.688 18.226 19.000 -0.143 0.000 0.827 8 A HN 0.486 nan 8.150 nan 0.000 0.443 9 L N -0.597 120.533 121.223 -0.154 0.000 2.012 9 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 9 L C 2.554 179.363 176.870 -0.102 0.000 1.073 9 L CA 1.296 56.072 54.840 -0.107 0.000 0.748 9 L CB -0.729 41.282 42.059 -0.080 0.000 0.891 9 L HN 0.249 nan 8.230 nan 0.000 0.431 10 V N -0.625 119.206 119.914 -0.139 0.000 2.295 10 V HA -0.342 3.777 4.120 -0.000 0.000 0.246 10 V C 2.511 178.612 176.094 0.012 0.000 1.049 10 V CA 2.211 64.486 62.300 -0.042 0.000 1.024 10 V CB -0.648 31.126 31.823 -0.083 0.000 0.648 10 V HN 0.518 nan 8.190 nan 0.000 0.447 11 H N 0.822 119.747 119.070 -0.242 0.000 2.290 11 H HA -0.196 4.360 4.556 -0.000 0.000 0.298 11 H C 2.273 177.512 175.328 -0.149 0.000 1.087 11 H CA 2.457 58.310 56.048 -0.325 0.000 1.291 11 H CB -0.148 29.082 29.762 -0.887 0.000 1.369 11 H HN 0.554 nan 8.280 nan 0.000 0.492 12 E N -0.146 119.918 120.200 -0.227 0.000 2.118 12 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 12 E C 2.397 178.903 176.600 -0.157 0.000 0.992 12 E CA 0.819 57.096 56.400 -0.206 0.000 0.804 12 E CB -0.220 29.415 29.700 -0.108 0.000 0.741 12 E HN 0.620 nan 8.360 nan 0.000 0.458 13 A N 1.099 123.858 122.820 -0.101 0.000 1.972 13 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 13 A C 2.158 179.708 177.584 -0.058 0.000 1.169 13 A CA 1.104 53.106 52.037 -0.059 0.000 0.635 13 A CB -0.442 18.543 19.000 -0.025 0.000 0.810 13 A HN 0.131 nan 8.150 nan 0.000 0.446 14 L N -0.981 120.205 121.223 -0.062 0.000 2.127 14 L HA -0.068 4.272 4.340 -0.000 0.000 0.203 14 L C 2.470 179.288 176.870 -0.086 0.000 1.080 14 L CA 0.602 55.417 54.840 -0.043 0.000 0.768 14 L CB -0.495 41.590 42.059 0.043 0.000 0.924 14 L HN 0.211 nan 8.230 nan 0.000 0.444 15 V N 0.587 120.392 119.914 -0.182 0.000 2.332 15 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 15 V C 2.721 178.753 176.094 -0.104 0.000 1.055 15 V CA 1.887 64.082 62.300 -0.175 0.000 1.038 15 V CB -0.989 30.662 31.823 -0.286 0.000 0.651 15 V HN 0.485 nan 8.190 nan 0.000 0.450 16 A N -0.406 122.354 122.820 -0.099 0.000 2.125 16 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 16 A C 2.227 179.783 177.584 -0.048 0.000 1.156 16 A CA 1.707 53.705 52.037 -0.065 0.000 0.671 16 A CB -0.391 18.573 19.000 -0.060 0.000 0.794 16 A HN 0.474 nan 8.150 nan 0.000 0.459 17 R N -1.468 119.003 120.500 -0.048 0.000 2.543 17 R HA 0.313 4.653 4.340 -0.000 0.000 0.323 17 R C 0.892 177.173 176.300 -0.032 0.000 1.002 17 R CA 0.754 56.833 56.100 -0.035 0.000 1.106 17 R CB -0.170 30.110 30.300 -0.034 0.000 1.280 17 R HN 0.562 nan 8.270 nan 0.000 0.549 18 G N 1.169 109.948 108.800 -0.034 0.000 2.305 18 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.287 18 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.287 18 G C 0.238 175.127 174.900 -0.019 0.000 1.036 18 G CA 0.641 45.726 45.100 -0.024 0.000 0.887 18 G HN 0.390 nan 8.290 nan 0.000 0.505 19 L N -0.970 120.241 121.223 -0.021 0.000 2.857 19 L HA 0.292 4.632 4.340 -0.000 0.000 0.249 19 L C 0.890 177.768 176.870 0.014 0.000 1.172 19 L CA -0.361 54.468 54.840 -0.017 0.000 0.980 19 L CB 0.223 42.258 42.059 -0.040 0.000 1.299 19 L HN 0.114 nan 8.230 nan 0.000 0.535 20 E N 0.870 121.090 120.200 0.033 0.000 2.343 20 E HA 0.170 4.520 4.350 -0.000 0.000 0.269 20 E C -0.184 176.467 176.600 0.085 0.000 1.047 20 E CA -0.067 56.392 56.400 0.099 0.000 0.874 20 E CB 1.331 31.087 29.700 0.094 0.000 1.033 20 E HN -0.075 nan 8.360 nan 0.000 0.409 21 T N 4.844 119.466 114.554 0.114 0.000 2.853 21 T HA 0.113 4.462 4.350 -0.000 0.000 0.298 21 T C -2.222 172.506 174.700 0.047 0.000 0.978 21 T CA -0.894 61.242 62.100 0.060 0.000 1.152 21 T CB 0.136 69.029 68.868 0.042 0.000 0.914 21 T HN 0.111 nan 8.240 nan 0.000 0.539 22 P HA 0.088 nan 4.420 nan 0.000 0.247 22 P C -0.850 176.455 177.300 0.009 0.000 1.147 22 P CA 0.146 63.254 63.100 0.012 0.000 0.964 22 P CB -0.014 31.686 31.700 -0.001 0.000 0.944 23 L N 3.129 124.368 121.223 0.027 0.000 2.303 23 L HA 0.564 4.904 4.340 -0.000 0.000 0.266 23 L C 0.564 177.444 176.870 0.018 0.000 1.011 23 L CA -0.713 54.141 54.840 0.023 0.000 0.818 23 L CB 1.638 43.730 42.059 0.054 0.000 1.326 23 L HN 0.114 nan 8.230 nan 0.000 0.435 24 R N 0.708 121.212 120.500 0.006 0.000 2.637 24 R HA 0.517 4.857 4.340 -0.000 0.000 0.291 24 R C -2.316 173.980 176.300 -0.008 0.000 0.963 24 R CA -1.752 54.346 56.100 -0.003 0.000 0.901 24 R CB 1.498 31.789 30.300 -0.015 0.000 1.160 24 R HN 0.377 nan 8.270 nan 0.000 0.457 25 P HA -0.035 nan 4.420 nan 0.000 0.255 25 P C -2.120 175.146 177.300 -0.056 0.000 1.161 25 P CA -0.519 62.568 63.100 -0.022 0.000 0.768 25 P CB 0.318 32.004 31.700 -0.024 0.000 0.746 26 P HA -0.192 nan 4.420 nan 0.000 0.218 26 P C 0.798 177.982 177.300 -0.193 0.000 1.146 26 P CA 0.840 63.889 63.100 -0.085 0.000 0.813 26 P CB 0.050 31.729 31.700 -0.035 0.000 0.778 27 V N -2.888 116.935 119.914 -0.153 0.000 0.683 27 V HA -0.328 3.792 4.120 -0.000 0.000 0.092 27 V C 0.778 176.789 176.094 -0.137 0.000 0.907 27 V CA 2.153 64.344 62.300 -0.182 0.000 3.123 27 V CB -2.368 29.260 31.823 -0.324 0.000 0.264 27 V HN 0.426 nan 8.190 nan 0.000 0.215 28 H N 1.699 120.781 119.070 0.019 0.000 2.481 28 H HA 0.697 5.253 4.556 -0.000 0.000 0.339 28 H C -0.219 175.123 175.328 0.023 0.000 1.131 28 H CA -0.682 55.378 56.048 0.019 0.000 1.301 28 H CB 0.280 30.053 29.762 0.018 0.000 1.476 28 H HN 0.637 nan 8.280 nan 0.000 0.529 29 E N 2.954 123.271 120.200 0.195 0.000 1.802 29 E HA 0.024 4.374 4.350 -0.000 0.000 0.265 29 E C -0.219 176.489 176.600 0.179 0.000 1.168 29 E CA -0.280 56.207 56.400 0.145 0.000 1.033 29 E CB 0.160 29.911 29.700 0.084 0.000 1.095 29 E HN 0.569 nan 8.360 nan 0.000 0.436 30 M N 2.909 122.674 119.600 0.276 0.000 2.269 30 M HA -0.041 4.439 4.480 -0.000 0.000 0.350 30 M C 0.036 176.398 176.300 0.104 0.000 1.429 30 M CA -0.107 55.300 55.300 0.178 0.000 1.063 30 M CB 0.312 33.046 32.600 0.225 0.000 1.841 30 M HN 0.172 nan 8.290 nan 0.000 0.455 31 D N 4.328 124.766 120.400 0.064 0.000 2.772 31 D HA -0.136 4.504 4.640 -0.000 0.000 0.227 31 D C 0.714 177.051 176.300 0.063 0.000 1.114 31 D CA 0.699 54.731 54.000 0.053 0.000 0.832 31 D CB 0.443 41.264 40.800 0.035 0.000 1.154 31 D HN 0.767 nan 8.370 nan 0.000 0.514 32 N N 2.854 121.592 118.700 0.063 0.000 2.192 32 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 32 N C 1.067 176.618 175.510 0.068 0.000 1.013 32 N CA 1.404 54.495 53.050 0.068 0.000 0.863 32 N CB 0.129 38.653 38.487 0.062 0.000 0.990 32 N HN 0.572 nan 8.380 nan 0.000 0.430 33 E N -1.568 118.667 120.200 0.059 0.000 2.204 33 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 33 E C 1.498 178.134 176.600 0.060 0.000 0.989 33 E CA 1.237 57.672 56.400 0.059 0.000 0.824 33 E CB 0.011 29.738 29.700 0.045 0.000 0.756 33 E HN 0.365 nan 8.360 nan 0.000 0.477 34 T N 0.631 115.218 114.554 0.055 0.000 2.896 34 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 34 T C 1.740 176.483 174.700 0.071 0.000 1.050 34 T CA 0.546 62.677 62.100 0.052 0.000 1.140 34 T CB -0.012 68.880 68.868 0.041 0.000 0.877 34 T HN 0.090 nan 8.240 nan 0.000 0.457 35 R N 1.204 121.755 120.500 0.085 0.000 2.096 35 R HA 0.004 4.343 4.340 -0.000 0.000 0.235 35 R C 2.495 178.864 176.300 0.116 0.000 1.127 35 R CA 1.048 57.212 56.100 0.106 0.000 0.968 35 R CB -0.131 30.235 30.300 0.111 0.000 0.861 35 R HN 0.384 nan 8.270 nan 0.000 0.440 36 K N 0.442 120.905 120.400 0.105 0.000 2.025 36 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 36 K C 2.335 178.999 176.600 0.107 0.000 1.049 36 K CA 1.771 58.123 56.287 0.108 0.000 0.933 36 K CB -0.179 32.380 32.500 0.100 0.000 0.714 36 K HN 0.178 nan 8.250 nan 0.000 0.438 37 S N 1.510 117.265 115.700 0.090 0.000 2.382 37 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 37 S C 2.098 176.729 174.600 0.053 0.000 1.027 37 S CA 0.871 59.111 58.200 0.067 0.000 0.991 37 S CB -0.542 62.682 63.200 0.041 0.000 0.823 37 S HN 0.183 nan 8.310 nan 0.000 0.469 38 L N 0.634 121.898 121.223 0.069 0.000 2.027 38 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 38 L C 2.643 179.584 176.870 0.119 0.000 1.074 38 L CA 1.388 56.268 54.840 0.067 0.000 0.745 38 L CB -0.438 41.687 42.059 0.109 0.000 0.898 38 L HN 0.337 nan 8.230 nan 0.000 0.433 39 I N -0.436 120.239 120.570 0.174 0.000 2.179 39 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 39 I C 2.770 178.976 176.117 0.148 0.000 1.088 39 I CA 1.135 62.568 61.300 0.220 0.000 1.357 39 I CB -0.552 37.577 38.000 0.216 0.000 1.051 39 I HN 0.214 nan 8.210 nan 0.000 0.409 40 A N 1.140 124.017 122.820 0.094 0.000 1.948 40 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 40 A C 2.396 180.003 177.584 0.038 0.000 1.177 40 A CA 2.075 54.150 52.037 0.063 0.000 0.636 40 A CB -1.430 17.618 19.000 0.081 0.000 0.815 40 A HN 0.495 nan 8.150 nan 0.000 0.449 41 G N -1.225 107.577 108.800 0.004 0.000 2.484 41 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 41 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 41 G C 1.500 176.356 174.900 -0.074 0.000 1.219 41 G CA 1.054 46.109 45.100 -0.075 0.000 0.791 41 G HN 0.638 nan 8.290 nan 0.000 0.550 42 H N -0.141 118.950 119.070 0.035 0.000 2.319 42 H HA -0.077 4.479 4.556 -0.000 0.000 0.297 42 H C 2.827 178.174 175.328 0.031 0.000 1.097 42 H CA 1.620 57.688 56.048 0.033 0.000 1.285 42 H CB -0.274 29.514 29.762 0.043 0.000 1.368 42 H HN 0.154 nan 8.280 nan 0.000 0.495 43 M N 0.279 119.972 119.600 0.155 0.000 2.149 43 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 43 M C 2.293 178.625 176.300 0.052 0.000 1.064 43 M CA 1.267 56.620 55.300 0.087 0.000 1.102 43 M CB -1.224 31.403 32.600 0.044 0.000 1.369 43 M HN 0.201 nan 8.290 nan 0.000 0.408 44 T N 0.170 114.746 114.554 0.037 0.000 2.746 44 T HA -0.125 4.224 4.350 -0.000 0.000 0.267 44 T C 1.722 176.435 174.700 0.021 0.000 1.039 44 T CA 1.153 63.264 62.100 0.019 0.000 1.142 44 T CB -0.141 68.730 68.868 0.004 0.000 0.866 44 T HN 0.428 nan 8.240 nan 0.000 0.444 45 E N 0.666 120.883 120.200 0.028 0.000 2.153 45 E HA -0.038 4.311 4.350 -0.000 0.000 0.194 45 E C 2.216 178.841 176.600 0.041 0.000 0.988 45 E CA 0.817 57.236 56.400 0.032 0.000 0.811 45 E CB -0.223 29.503 29.700 0.043 0.000 0.746 45 E HN 0.535 nan 8.360 nan 0.000 0.466 46 I N 0.496 121.098 120.570 0.053 0.000 2.286 46 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 46 I C 2.532 178.669 176.117 0.033 0.000 1.104 46 I CA 0.814 62.141 61.300 0.046 0.000 1.397 46 I CB -0.200 37.832 38.000 0.054 0.000 1.072 46 I HN 0.065 nan 8.210 nan 0.000 0.417 47 M N -0.041 119.576 119.600 0.029 0.000 2.159 47 M HA -0.241 4.239 4.480 -0.000 0.000 0.263 47 M C 2.286 178.596 176.300 0.017 0.000 1.063 47 M CA 1.828 57.140 55.300 0.021 0.000 1.110 47 M CB -0.368 32.241 32.600 0.015 0.000 1.374 47 M HN 0.229 nan 8.290 nan 0.000 0.411 48 Q N 0.143 119.953 119.800 0.017 0.000 2.167 48 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 48 Q C 1.977 177.986 176.000 0.015 0.000 0.970 48 Q CA 1.046 56.856 55.803 0.013 0.000 0.855 48 Q CB -0.100 28.644 28.738 0.011 0.000 0.911 48 Q HN 0.529 nan 8.270 nan 0.000 0.438 49 L N 0.089 121.324 121.223 0.019 0.000 2.376 49 L HA -0.099 4.241 4.340 -0.000 0.000 0.219 49 L C 1.391 178.272 176.870 0.018 0.000 1.133 49 L CA 0.564 55.416 54.840 0.019 0.000 0.816 49 L CB 0.141 42.214 42.059 0.023 0.000 0.933 49 L HN 0.221 nan 8.230 nan 0.000 0.449 50 L N -0.286 120.948 121.223 0.018 0.000 2.685 50 L HA 0.153 4.493 4.340 -0.000 0.000 0.233 50 L C 0.376 177.254 176.870 0.014 0.000 1.173 50 L CA -0.170 54.681 54.840 0.017 0.000 0.961 50 L CB -0.201 41.870 42.059 0.020 0.000 1.217 50 L HN 0.296 nan 8.230 nan 0.000 0.478 51 N N -0.147 118.561 118.700 0.012 0.000 2.713 51 N HA -0.203 4.537 4.740 -0.000 0.000 0.251 51 N C -0.048 175.467 175.510 0.009 0.000 1.117 51 N CA 0.791 53.847 53.050 0.010 0.000 0.770 51 N CB -1.550 36.943 38.487 0.009 0.000 1.137 51 N HN 0.358 nan 8.380 nan 0.000 0.566 52 L N 1.299 122.528 121.223 0.009 0.000 2.361 52 L HA 0.123 4.463 4.340 -0.000 0.000 0.278 52 L C 0.876 177.749 176.870 0.006 0.000 1.113 52 L CA -0.285 54.559 54.840 0.007 0.000 0.849 52 L CB 0.429 42.493 42.059 0.008 0.000 1.155 52 L HN -0.045 nan 8.230 nan 0.000 0.452 53 D N 3.864 124.267 120.400 0.004 0.000 2.398 53 D HA 0.060 4.700 4.640 -0.000 0.000 0.250 53 D C 1.030 177.331 176.300 0.002 0.000 1.287 53 D CA 0.037 54.039 54.000 0.002 0.000 0.992 53 D CB 0.540 41.342 40.800 0.002 0.000 1.071 53 D HN 0.404 nan 8.370 nan 0.000 0.514 54 L N 2.895 124.119 121.223 0.002 0.000 2.549 54 L HA -0.082 4.258 4.340 -0.000 0.000 0.230 54 L C 2.271 179.141 176.870 -0.001 0.000 1.162 54 L CA 0.612 55.453 54.840 0.001 0.000 0.834 54 L CB -0.294 41.766 42.059 0.001 0.000 0.947 54 L HN 0.477 nan 8.230 nan 0.000 0.452 55 A N -0.684 122.135 122.820 -0.001 0.000 2.067 55 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 55 A C 0.924 178.506 177.584 -0.002 0.000 1.158 55 A CA 0.506 52.542 52.037 -0.002 0.000 0.661 55 A CB -0.452 18.547 19.000 -0.002 0.000 0.801 55 A HN 0.365 nan 8.150 nan 0.000 0.452 56 D N 0.630 121.029 120.400 -0.002 0.000 2.458 56 D HA 0.051 4.691 4.640 -0.000 0.000 0.243 56 D C 1.010 177.309 176.300 -0.002 0.000 1.146 56 D CA 0.517 54.516 54.000 -0.002 0.000 0.877 56 D CB 0.594 41.393 40.800 -0.001 0.000 1.176 56 D HN 0.405 nan 8.370 nan 0.000 0.461 57 D N 1.647 122.046 120.400 -0.003 0.000 2.389 57 D HA -0.170 4.470 4.640 -0.000 0.000 0.221 57 D C 1.155 177.454 176.300 -0.002 0.000 0.974 57 D CA 0.576 54.574 54.000 -0.003 0.000 0.923 57 D CB 0.148 40.946 40.800 -0.003 0.000 0.892 57 D HN 0.205 nan 8.370 nan 0.000 0.518 58 S N -0.344 115.355 115.700 -0.002 0.000 2.384 58 S HA 0.120 4.590 4.470 -0.000 0.000 0.217 58 S C 2.011 176.610 174.600 -0.003 0.000 1.041 58 S CA -0.220 57.978 58.200 -0.003 0.000 0.948 58 S CB -0.223 62.974 63.200 -0.005 0.000 0.872 58 S HN 0.188 nan 8.310 nan 0.000 0.512 59 L N 1.676 122.897 121.223 -0.002 0.000 2.265 59 L HA -0.043 4.297 4.340 -0.000 0.000 0.215 59 L C 2.537 179.408 176.870 0.002 0.000 1.117 59 L CA 0.905 55.744 54.840 -0.002 0.000 0.782 59 L CB -0.433 41.625 42.059 -0.001 0.000 0.914 59 L HN 0.485 nan 8.230 nan 0.000 0.441 60 M N -0.206 119.396 119.600 0.003 0.000 2.116 60 M HA -0.276 4.203 4.480 -0.000 0.000 0.255 60 M C 1.654 177.963 176.300 0.015 0.000 1.075 60 M CA 1.867 57.170 55.300 0.005 0.000 1.087 60 M CB 0.037 32.637 32.600 0.001 0.000 1.340 60 M HN 0.132 nan 8.290 nan 0.000 0.402 61 E N -0.857 119.357 120.200 0.024 0.000 2.474 61 E HA 0.034 4.384 4.350 -0.000 0.000 0.195 61 E C 1.734 178.366 176.600 0.052 0.000 1.039 61 E CA 0.570 57.005 56.400 0.059 0.000 0.881 61 E CB -0.113 29.631 29.700 0.073 0.000 0.970 61 E HN 0.537 nan 8.360 nan 0.000 0.486 62 T N 1.658 116.219 114.554 0.013 0.000 2.635 62 T HA -0.131 4.218 4.350 -0.000 0.000 0.267 62 T C -0.862 173.822 174.700 -0.026 0.000 1.040 62 T CA 1.481 63.569 62.100 -0.019 0.000 1.156 62 T CB -1.121 67.734 68.868 -0.022 0.000 0.863 62 T HN 0.144 nan 8.240 nan 0.000 0.430 63 P HA -0.180 nan 4.420 nan 0.000 0.216 63 P C 1.225 178.538 177.300 0.022 0.000 1.154 63 P CA 1.447 64.550 63.100 0.006 0.000 0.865 63 P CB -0.091 31.625 31.700 0.027 0.000 0.789 64 H N -0.079 118.966 119.070 -0.042 0.000 2.293 64 H HA -0.046 4.510 4.556 -0.000 0.000 0.300 64 H C 2.036 177.331 175.328 -0.056 0.000 1.082 64 H CA 1.785 57.810 56.048 -0.037 0.000 1.308 64 H CB -0.464 29.281 29.762 -0.028 0.000 1.375 64 H HN -0.090 nan 8.280 nan 0.000 0.495 65 R N -0.171 120.189 120.500 -0.233 0.000 2.080 65 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 65 R C 2.678 178.813 176.300 -0.275 0.000 1.137 65 R CA 1.824 57.751 56.100 -0.288 0.000 0.943 65 R CB -0.423 29.780 30.300 -0.162 0.000 0.846 65 R HN 0.367 nan 8.270 nan 0.000 0.431 66 I N 0.680 121.093 120.570 -0.262 0.000 2.248 66 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 66 I C 2.597 178.425 176.117 -0.482 0.000 1.107 66 I CA 1.331 62.373 61.300 -0.429 0.000 1.373 66 I CB -0.403 37.350 38.000 -0.411 0.000 1.055 66 I HN 0.257 nan 8.210 nan 0.000 0.418 67 A N 0.423 123.091 122.820 -0.253 0.000 1.873 67 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 67 A C 2.421 179.960 177.584 -0.076 0.000 1.186 67 A CA 1.468 53.447 52.037 -0.097 0.000 0.616 67 A CB -0.479 18.517 19.000 -0.006 0.000 0.823 67 A HN 0.242 nan 8.150 nan 0.000 0.442 68 K N -0.712 119.579 120.400 -0.182 0.000 2.097 68 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 68 K C 2.054 178.587 176.600 -0.111 0.000 1.049 68 K CA 1.658 57.846 56.287 -0.165 0.000 0.933 68 K CB -0.247 32.058 32.500 -0.326 0.000 0.717 68 K HN 0.592 nan 8.250 nan 0.000 0.442 69 M N -0.344 119.162 119.600 -0.157 0.000 2.156 69 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 69 M C 1.611 177.880 176.300 -0.051 0.000 1.067 69 M CA 1.382 56.599 55.300 -0.138 0.000 1.131 69 M CB -0.122 32.359 32.600 -0.198 0.000 1.368 69 M HN 0.030 nan 8.290 nan 0.000 0.416 70 Y N 0.252 120.485 120.300 -0.113 0.000 2.114 70 Y HA -0.164 4.386 4.550 -0.000 0.000 0.284 70 Y C 2.547 178.506 175.900 0.098 0.000 1.143 70 Y CA 1.294 59.360 58.100 -0.057 0.000 1.135 70 Y CB -1.430 37.163 38.460 0.222 0.000 0.980 70 Y HN 0.060 nan 8.280 nan 0.000 0.499 71 V N 0.183 120.255 119.914 0.263 0.000 2.255 71 V HA -0.221 3.899 4.120 -0.000 0.000 0.243 71 V C 1.899 178.057 176.094 0.106 0.000 1.038 71 V CA 2.187 64.600 62.300 0.188 0.000 1.008 71 V CB -0.566 31.342 31.823 0.142 0.000 0.645 71 V HN 0.252 nan 8.190 nan 0.000 0.449 72 D N -0.744 119.686 120.400 0.050 0.000 2.234 72 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 72 D C 1.835 178.128 176.300 -0.012 0.000 0.962 72 D CA 0.839 54.849 54.000 0.017 0.000 0.855 72 D CB 0.268 41.066 40.800 -0.002 0.000 0.951 72 D HN 0.658 nan 8.370 nan 0.000 0.500 73 E N 0.606 120.778 120.200 -0.046 0.000 2.513 73 E HA 0.132 4.482 4.350 -0.000 0.000 0.225 73 E C 2.272 178.794 176.600 -0.131 0.000 1.019 73 E CA -0.260 56.089 56.400 -0.084 0.000 1.041 73 E CB -0.251 29.387 29.700 -0.103 0.000 2.093 73 E HN 0.095 nan 8.360 nan 0.000 0.551 74 I N -0.713 119.714 120.570 -0.238 0.000 2.657 74 I HA -0.124 4.046 4.170 -0.000 0.000 0.261 74 I C 0.803 176.724 176.117 -0.327 0.000 1.212 74 I CA 1.366 62.456 61.300 -0.351 0.000 1.453 74 I CB -0.124 37.568 38.000 -0.513 0.000 1.092 74 I HN -0.025 nan 8.210 nan 0.000 0.452 75 F N 1.432 121.330 119.950 -0.087 0.000 2.683 75 F HA 0.254 4.781 4.527 -0.000 0.000 0.306 75 F C 2.348 178.065 175.800 -0.139 0.000 1.102 75 F CA -0.411 57.508 58.000 -0.135 0.000 1.244 75 F CB -0.569 38.365 39.000 -0.110 0.000 1.029 75 F HN 0.138 nan 8.300 nan 0.000 0.545 76 S N -0.660 115.048 115.700 0.014 0.000 2.462 76 S HA -0.142 4.328 4.470 -0.000 0.000 0.243 76 S C 2.202 176.728 174.600 -0.123 0.000 1.003 76 S CA 1.293 59.479 58.200 -0.023 0.000 0.970 76 S CB -0.823 62.362 63.200 -0.025 0.000 0.762 76 S HN 0.375 nan 8.310 nan 0.000 0.510 77 G N 0.709 109.310 108.800 -0.332 0.000 2.920 77 G HA2 0.237 4.197 3.960 -0.000 0.000 0.208 77 G HA3 0.237 4.197 3.960 -0.000 0.000 0.208 77 G C 1.133 175.606 174.900 -0.712 0.000 1.159 77 G CA -0.011 44.521 45.100 -0.948 0.000 0.784 77 G HN 0.533 nan 8.290 nan 0.000 0.535 78 L N -0.004 121.053 121.223 -0.276 0.000 2.478 78 L HA 0.153 4.493 4.340 -0.000 0.000 0.223 78 L C 0.474 177.323 176.870 -0.034 0.000 1.140 78 L CA 0.304 55.063 54.840 -0.135 0.000 0.842 78 L CB 0.161 42.181 42.059 -0.065 0.000 0.953 78 L HN 0.201 nan 8.230 nan 0.000 0.452 79 D N -2.289 118.104 120.400 -0.012 0.000 2.593 79 D HA 0.096 4.735 4.640 -0.000 0.000 0.251 79 D C 0.179 176.575 176.300 0.160 0.000 1.140 79 D CA -0.573 53.487 54.000 0.101 0.000 0.855 79 D CB 0.973 41.826 40.800 0.088 0.000 1.267 79 D HN -0.066 nan 8.370 nan 0.000 0.532 80 Y N 2.458 122.843 120.300 0.142 0.000 2.632 80 Y HA 0.159 4.709 4.550 -0.000 0.000 0.301 80 Y C 2.163 178.106 175.900 0.072 0.000 1.172 80 Y CA 0.636 58.815 58.100 0.132 0.000 1.328 80 Y CB -0.233 38.199 38.460 -0.046 0.000 1.016 80 Y HN 0.624 nan 8.280 nan 0.000 0.529 81 A N -0.248 122.680 122.820 0.181 0.000 2.209 81 A HA -0.083 4.236 4.320 -0.000 0.000 0.212 81 A C 1.748 179.393 177.584 0.101 0.000 1.158 81 A CA 1.061 53.166 52.037 0.113 0.000 0.742 81 A CB -0.232 18.818 19.000 0.084 0.000 0.790 81 A HN 0.376 nan 8.150 nan 0.000 0.472 82 N N -1.561 117.221 118.700 0.137 0.000 2.220 82 N HA 0.109 4.849 4.740 -0.000 0.000 0.195 82 N C -0.195 175.327 175.510 0.020 0.000 1.123 82 N CA -0.243 52.877 53.050 0.116 0.000 0.874 82 N CB 0.100 38.690 38.487 0.173 0.000 0.995 82 N HN 0.459 nan 8.380 nan 0.000 0.498 83 F N 5.180 124.945 119.950 -0.308 0.000 2.608 83 F HA 0.061 4.588 4.527 -0.000 0.000 0.380 83 F C -1.467 174.114 175.800 -0.365 0.000 1.083 83 F CA -1.409 56.128 58.000 -0.771 0.000 1.266 83 F CB 0.373 38.986 39.000 -0.646 0.000 1.076 83 F HN 0.012 nan 8.300 nan 0.000 0.574 84 P HA -0.032 nan 4.420 nan 0.000 0.268 84 P C -1.428 175.759 177.300 -0.187 0.000 1.208 84 P CA -0.147 62.698 63.100 -0.425 0.000 0.777 84 P CB 0.496 31.895 31.700 -0.502 0.000 0.875 85 K N 2.236 122.587 120.400 -0.082 0.000 2.349 85 K HA 0.279 4.598 4.320 -0.000 0.000 0.289 85 K C 0.245 176.838 176.600 -0.012 0.000 1.064 85 K CA -0.414 55.870 56.287 -0.005 0.000 0.947 85 K CB 0.212 32.707 32.500 -0.007 0.000 1.007 85 K HN 0.358 nan 8.250 nan 0.000 0.478 86 I N 2.921 123.517 120.570 0.042 0.000 2.440 86 I HA 0.159 4.329 4.170 -0.000 0.000 0.294 86 I C 0.721 176.854 176.117 0.025 0.000 0.995 86 I CA -0.141 61.179 61.300 0.034 0.000 1.306 86 I CB 1.246 39.304 38.000 0.096 0.000 1.407 86 I HN 0.659 nan 8.210 nan 0.000 0.501 87 T N 5.988 120.550 114.554 0.013 0.000 2.952 87 T HA 0.775 5.125 4.350 -0.000 0.000 0.305 87 T C -0.806 173.905 174.700 0.018 0.000 1.064 87 T CA -0.654 61.455 62.100 0.015 0.000 1.008 87 T CB 1.392 70.267 68.868 0.011 0.000 1.078 87 T HN 0.360 nan 8.240 nan 0.000 0.459 88 L N 3.197 124.434 121.223 0.023 0.000 2.230 88 L HA 0.832 5.172 4.340 -0.000 0.000 0.255 88 L C -0.512 176.379 176.870 0.034 0.000 1.039 88 L CA -1.761 53.098 54.840 0.032 0.000 0.846 88 L CB 2.012 44.090 42.059 0.033 0.000 1.419 88 L HN 0.836 nan 8.230 nan 0.000 0.435 89 I N -2.479 118.117 120.570 0.044 0.000 2.656 89 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 89 I C -0.495 175.648 176.117 0.044 0.000 1.144 89 I CA -0.703 60.621 61.300 0.039 0.000 1.038 89 I CB 2.147 40.170 38.000 0.039 0.000 1.244 89 I HN 0.620 nan 8.210 nan 0.000 0.420 90 E N 3.521 123.743 120.200 0.036 0.000 2.568 90 E HA -0.163 4.187 4.350 -0.000 0.000 0.262 90 E C -0.031 176.593 176.600 0.040 0.000 0.961 90 E CA 0.196 56.617 56.400 0.035 0.000 0.945 90 E CB 0.505 30.220 29.700 0.026 0.000 0.924 90 E HN 0.666 nan 8.360 nan 0.000 0.467 91 N N 3.888 122.614 118.700 0.043 0.000 3.254 91 N HA -0.012 4.728 4.740 -0.000 0.000 0.308 91 N C 0.207 175.735 175.510 0.029 0.000 1.281 91 N CA 0.248 53.324 53.050 0.043 0.000 1.212 91 N CB 0.107 38.624 38.487 0.050 0.000 1.478 91 N HN 0.377 nan 8.380 nan 0.000 0.548 92 K N 0.142 120.557 120.400 0.025 0.000 2.280 92 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 92 K C 0.691 177.301 176.600 0.015 0.000 1.047 92 K CA 1.075 57.374 56.287 0.019 0.000 0.942 92 K CB 0.067 32.577 32.500 0.018 0.000 0.739 92 K HN 0.424 nan 8.250 nan 0.000 0.457 93 M N 0.353 119.963 119.600 0.016 0.000 2.563 93 M HA 0.076 4.556 4.480 -0.000 0.000 0.231 93 M C -0.262 176.043 176.300 0.008 0.000 1.136 93 M CA 0.418 55.724 55.300 0.011 0.000 1.026 93 M CB -0.080 32.527 32.600 0.012 0.000 1.597 93 M HN -0.192 nan 8.290 nan 0.000 0.495 94 K N 0.183 120.589 120.400 0.009 0.000 3.177 94 K HA -0.123 4.197 4.320 -0.000 0.000 0.266 94 K C -0.926 175.673 176.600 -0.002 0.000 0.937 94 K CA 0.213 56.504 56.287 0.006 0.000 0.702 94 K CB -2.151 30.351 32.500 0.004 0.000 1.365 94 K HN 0.244 nan 8.250 nan 0.000 0.466 95 V N 2.216 122.128 119.914 -0.004 0.000 2.400 95 V HA -0.048 4.072 4.120 -0.000 0.000 0.263 95 V C 1.189 177.266 176.094 -0.029 0.000 1.026 95 V CA 0.715 63.003 62.300 -0.020 0.000 1.077 95 V CB 0.215 32.019 31.823 -0.031 0.000 1.054 95 V HN 0.430 nan 8.190 nan 0.000 0.477 96 D N 2.763 123.147 120.400 -0.026 0.000 2.427 96 D HA 0.115 4.755 4.640 -0.000 0.000 0.224 96 D C 0.248 176.524 176.300 -0.040 0.000 1.157 96 D CA -0.201 53.781 54.000 -0.030 0.000 0.828 96 D CB 0.689 41.476 40.800 -0.022 0.000 0.974 96 D HN 0.489 nan 8.370 nan 0.000 0.498 97 E N 1.100 121.274 120.200 -0.043 0.000 2.288 97 E HA 0.267 4.616 4.350 -0.000 0.000 0.268 97 E C 0.577 177.148 176.600 -0.048 0.000 0.885 97 E CA -0.825 55.554 56.400 -0.035 0.000 0.767 97 E CB 2.519 32.208 29.700 -0.018 0.000 1.220 97 E HN 0.227 nan 8.360 nan 0.000 0.427 98 M N -0.187 119.409 119.600 -0.007 0.000 2.252 98 M HA 0.230 4.710 4.480 -0.000 0.000 0.321 98 M C -0.558 175.725 176.300 -0.027 0.000 1.070 98 M CA -0.005 55.308 55.300 0.023 0.000 1.143 98 M CB 0.161 32.899 32.600 0.230 0.000 1.498 98 M HN 0.021 nan 8.290 nan 0.000 0.445 99 V N 2.425 122.267 119.914 -0.120 0.000 2.495 99 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 99 V C -0.304 175.831 176.094 0.067 0.000 1.031 99 V CA -0.493 61.757 62.300 -0.083 0.000 0.871 99 V CB 1.850 33.528 31.823 -0.243 0.000 0.988 99 V HN 1.026 nan 8.190 nan 0.000 0.432 100 T N 4.020 118.640 114.554 0.111 0.000 2.847 100 T HA 0.505 4.855 4.350 -0.000 0.000 0.291 100 T C -0.515 174.266 174.700 0.134 0.000 0.998 100 T CA -0.416 61.779 62.100 0.158 0.000 0.967 100 T CB 1.581 70.550 68.868 0.169 0.000 0.954 100 T HN 0.306 nan 8.240 nan 0.000 0.441 101 V N 5.451 125.452 119.914 0.144 0.000 2.350 101 V HA 0.533 4.652 4.120 -0.000 0.000 0.276 101 V C 0.433 176.588 176.094 0.101 0.000 1.028 101 V CA -0.850 61.516 62.300 0.109 0.000 0.860 101 V CB 0.769 32.654 31.823 0.103 0.000 0.990 101 V HN 0.818 nan 8.190 nan 0.000 0.453 102 R N 2.463 123.013 120.500 0.084 0.000 2.873 102 R HA 0.606 4.945 4.340 -0.000 0.000 0.264 102 R C -0.733 175.599 176.300 0.054 0.000 1.026 102 R CA -0.732 55.415 56.100 0.078 0.000 1.002 102 R CB 1.117 31.485 30.300 0.113 0.000 1.174 102 R HN 0.535 nan 8.270 nan 0.000 0.488 103 D N 0.675 121.100 120.400 0.042 0.000 2.723 103 D HA -0.153 4.487 4.640 -0.000 0.000 0.236 103 D C -0.359 175.946 176.300 0.009 0.000 1.138 103 D CA 0.987 54.996 54.000 0.016 0.000 0.676 103 D CB -1.117 39.685 40.800 0.003 0.000 1.069 103 D HN 0.525 nan 8.370 nan 0.000 0.430 104 I N 0.929 121.511 120.570 0.020 0.000 2.505 104 I HA -0.035 4.135 4.170 -0.000 0.000 0.287 104 I C 1.190 177.311 176.117 0.007 0.000 1.104 104 I CA 0.212 61.523 61.300 0.017 0.000 1.387 104 I CB 0.459 38.477 38.000 0.030 0.000 1.404 104 I HN -0.199 nan 8.210 nan 0.000 0.528 105 T N 8.130 122.682 114.554 -0.003 0.000 2.822 105 T HA 0.101 4.450 4.350 -0.000 0.000 0.288 105 T C -0.182 174.515 174.700 -0.005 0.000 0.991 105 T CA 0.267 62.361 62.100 -0.009 0.000 1.176 105 T CB -0.017 68.842 68.868 -0.015 0.000 0.951 105 T HN 0.346 nan 8.240 nan 0.000 0.526 106 L N 5.343 126.562 121.223 -0.006 0.000 2.342 106 L HA 0.510 4.850 4.340 -0.000 0.000 0.276 106 L C 0.042 176.902 176.870 -0.018 0.000 0.997 106 L CA -0.547 54.290 54.840 -0.005 0.000 0.838 106 L CB 1.268 43.330 42.059 0.004 0.000 1.224 106 L HN 0.696 nan 8.230 nan 0.000 0.416 107 T N 0.797 115.335 114.554 -0.027 0.000 2.779 107 T HA 0.710 5.060 4.350 -0.000 0.000 0.280 107 T C -0.319 174.352 174.700 -0.049 0.000 0.987 107 T CA -0.562 61.513 62.100 -0.041 0.000 0.966 107 T CB 1.761 70.598 68.868 -0.051 0.000 0.933 107 T HN 0.522 nan 8.240 nan 0.000 0.442 108 S N 1.503 117.171 115.700 -0.054 0.000 2.752 108 S HA 0.799 5.268 4.470 -0.000 0.000 0.284 108 S C -1.323 173.244 174.600 -0.055 0.000 1.189 108 S CA -0.647 57.521 58.200 -0.052 0.000 0.835 108 S CB 1.790 64.968 63.200 -0.038 0.000 1.192 108 S HN 0.887 nan 8.310 nan 0.000 0.506 109 T N 1.484 116.016 114.554 -0.037 0.000 2.921 109 T HA 0.445 4.795 4.350 -0.000 0.000 0.297 109 T C -0.348 174.340 174.700 -0.020 0.000 1.013 109 T CA -0.477 61.603 62.100 -0.034 0.000 0.990 109 T CB 0.376 69.209 68.868 -0.059 0.000 1.023 109 T HN 0.975 nan 8.240 nan 0.000 0.447 110 C N 3.078 122.402 119.300 0.040 0.000 2.514 110 C HA 0.441 4.900 4.460 -0.000 0.000 0.392 110 C C 1.685 176.734 174.990 0.097 0.000 1.294 110 C CA -0.631 58.453 59.018 0.111 0.000 1.957 110 C CB -0.639 27.244 27.740 0.237 0.000 2.541 110 C HN 1.074 nan 8.230 nan 0.000 0.569 111 E N 2.410 122.651 120.200 0.068 0.000 2.516 111 E HA -0.096 4.254 4.350 -0.000 0.000 0.199 111 E C 1.509 178.231 176.600 0.204 0.000 1.069 111 E CA 1.093 57.555 56.400 0.103 0.000 0.876 111 E CB -0.047 29.673 29.700 0.034 0.000 0.843 111 E HN 0.884 nan 8.360 nan 0.000 0.530 112 S N 0.025 115.840 115.700 0.191 0.000 2.439 112 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 112 S C 1.425 175.994 174.600 -0.052 0.000 1.029 112 S CA 0.256 58.512 58.200 0.094 0.000 0.946 112 S CB -0.268 63.034 63.200 0.171 0.000 0.797 112 S HN 0.434 nan 8.310 nan 0.000 0.504 113 H N -1.045 118.149 119.070 0.208 0.000 3.230 113 H HA 0.300 4.856 4.556 -0.000 0.000 0.259 113 H C -0.774 174.752 175.328 0.331 0.000 1.195 113 H CA -0.464 55.708 56.048 0.206 0.000 1.112 113 H CB 0.360 30.215 29.762 0.155 0.000 1.638 113 H HN 0.271 nan 8.280 nan 0.000 0.624 114 F N 1.480 121.525 119.950 0.158 0.000 2.866 114 F HA -0.224 4.303 4.527 -0.000 0.000 0.254 114 F C -0.270 175.631 175.800 0.168 0.000 1.009 114 F CA 0.305 58.394 58.000 0.148 0.000 0.907 114 F CB -1.584 37.479 39.000 0.105 0.000 0.859 114 F HN -0.087 nan 8.300 nan 0.000 0.842 115 V N -0.276 119.783 119.914 0.242 0.000 3.040 115 V HA 0.469 4.589 4.120 -0.000 0.000 0.312 115 V C 0.478 176.635 176.094 0.105 0.000 1.115 115 V CA -0.874 61.531 62.300 0.175 0.000 0.998 115 V CB 2.452 34.395 31.823 0.199 0.000 1.042 115 V HN 0.220 nan 8.190 nan 0.000 0.433 116 T N 4.102 118.693 114.554 0.061 0.000 2.946 116 T HA 0.240 4.590 4.350 -0.000 0.000 0.312 116 T C -0.202 174.575 174.700 0.129 0.000 1.066 116 T CA 0.778 62.894 62.100 0.027 0.000 1.138 116 T CB -0.137 68.641 68.868 -0.151 0.000 1.014 116 T HN 0.387 nan 8.240 nan 0.000 0.544 117 I N 2.613 123.199 120.570 0.027 0.000 2.476 117 I HA 0.204 4.374 4.170 -0.000 0.000 0.281 117 I C -0.674 175.426 176.117 -0.029 0.000 1.040 117 I CA -0.709 60.538 61.300 -0.088 0.000 1.094 117 I CB 1.648 39.514 38.000 -0.223 0.000 1.219 117 I HN 0.582 nan 8.210 nan 0.000 0.450 118 D N 5.292 125.722 120.400 0.050 0.000 2.373 118 D HA 0.636 5.276 4.640 -0.000 0.000 0.227 118 D C -0.056 176.246 176.300 0.003 0.000 1.091 118 D CA 0.017 54.049 54.000 0.053 0.000 0.840 118 D CB 1.328 42.223 40.800 0.159 0.000 1.060 118 D HN 0.612 nan 8.370 nan 0.000 0.502 119 G N 2.139 110.931 108.800 -0.013 0.000 2.949 119 G HA2 0.634 4.594 3.960 -0.000 0.000 0.285 119 G HA3 0.634 4.594 3.960 -0.000 0.000 0.285 119 G C -1.245 173.651 174.900 -0.006 0.000 1.395 119 G CA -0.788 44.305 45.100 -0.012 0.000 0.901 119 G HN 0.327 nan 8.290 nan 0.000 0.519 120 K N -0.931 119.468 120.400 -0.002 0.000 2.464 120 K HA 0.761 5.081 4.320 -0.000 0.000 0.253 120 K C -0.561 176.045 176.600 0.011 0.000 0.933 120 K CA -0.235 56.051 56.287 -0.001 0.000 0.801 120 K CB 2.218 34.711 32.500 -0.012 0.000 1.271 120 K HN 0.856 nan 8.250 nan 0.000 0.430 121 A N 1.282 124.114 122.820 0.021 0.000 2.384 121 A HA 0.837 5.157 4.320 -0.000 0.000 0.312 121 A C -1.032 176.581 177.584 0.049 0.000 1.113 121 A CA -0.573 51.487 52.037 0.037 0.000 0.779 121 A CB 1.599 20.625 19.000 0.044 0.000 1.307 121 A HN 0.526 nan 8.150 nan 0.000 0.436 122 T N 0.912 115.511 114.554 0.075 0.000 2.881 122 T HA 0.548 4.898 4.350 -0.000 0.000 0.291 122 T C -1.129 173.686 174.700 0.191 0.000 0.990 122 T CA -0.224 61.940 62.100 0.106 0.000 0.976 122 T CB 1.190 70.085 68.868 0.044 0.000 0.970 122 T HN 0.536 nan 8.240 nan 0.000 0.438 123 V N 2.534 122.550 119.914 0.170 0.000 2.604 123 V HA 0.940 5.060 4.120 -0.000 0.000 0.305 123 V C -0.299 175.898 176.094 0.170 0.000 1.043 123 V CA -0.697 61.681 62.300 0.130 0.000 0.888 123 V CB 1.741 33.609 31.823 0.074 0.000 0.995 123 V HN 1.073 nan 8.190 nan 0.000 0.429 124 A N 4.426 127.258 122.820 0.020 0.000 2.475 124 A HA 1.005 5.324 4.320 -0.000 0.000 0.301 124 A C -1.523 176.024 177.584 -0.062 0.000 1.059 124 A CA -0.554 51.496 52.037 0.020 0.000 0.710 124 A CB 1.917 20.957 19.000 0.066 0.000 1.288 124 A HN 1.506 nan 8.150 nan 0.000 0.408 125 Y N -0.838 119.472 120.300 0.017 0.000 2.592 125 Y HA 0.736 5.286 4.550 -0.000 0.000 0.334 125 Y C -1.686 174.357 175.900 0.239 0.000 1.136 125 Y CA -1.558 56.625 58.100 0.140 0.000 1.042 125 Y CB 0.799 39.294 38.460 0.058 0.000 1.325 125 Y HN 0.513 nan 8.280 nan 0.000 0.457 126 I N 4.197 124.882 120.570 0.191 0.000 2.328 126 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 126 I C -2.444 173.678 176.117 0.008 0.000 1.012 126 I CA -2.162 59.124 61.300 -0.025 0.000 1.195 126 I CB 1.550 39.555 38.000 0.008 0.000 1.350 126 I HN 0.402 nan 8.210 nan 0.000 0.464 127 P HA -0.012 nan 4.420 nan 0.000 0.260 127 P C -0.060 177.289 177.300 0.082 0.000 1.185 127 P CA 0.304 63.443 63.100 0.066 0.000 0.763 127 P CB 0.863 32.549 31.700 -0.023 0.000 0.776 128 K N 2.963 123.438 120.400 0.125 0.000 3.257 128 K HA 0.053 4.372 4.320 -0.000 0.000 0.185 128 K C 0.807 177.446 176.600 0.065 0.000 1.120 128 K CA 0.142 56.475 56.287 0.077 0.000 1.419 128 K CB -0.066 32.480 32.500 0.076 0.000 1.952 128 K HN 0.186 nan 8.250 nan 0.000 0.477 129 D N 0.292 120.730 120.400 0.064 0.000 2.305 129 D HA 0.080 4.720 4.640 -0.000 0.000 0.206 129 D C -0.185 176.152 176.300 0.062 0.000 0.974 129 D CA 0.427 54.458 54.000 0.051 0.000 0.871 129 D CB 0.624 41.447 40.800 0.039 0.000 0.947 129 D HN 0.126 nan 8.370 nan 0.000 0.516 130 S N -0.239 115.512 115.700 0.085 0.000 2.542 130 S HA 0.587 5.057 4.470 -0.000 0.000 0.293 130 S C -0.332 174.362 174.600 0.158 0.000 1.089 130 S CA -0.827 57.429 58.200 0.093 0.000 0.961 130 S CB 3.083 66.324 63.200 0.069 0.000 1.062 130 S HN -0.197 nan 8.310 nan 0.000 0.483 131 V N 2.782 122.786 119.914 0.151 0.000 2.444 131 V HA 0.451 4.571 4.120 -0.000 0.000 0.294 131 V C -0.064 176.128 176.094 0.163 0.000 1.022 131 V CA -0.697 61.742 62.300 0.233 0.000 0.850 131 V CB 1.482 33.402 31.823 0.162 0.000 0.992 131 V HN 0.918 nan 8.190 nan 0.000 0.426 132 I N 3.028 123.690 120.570 0.152 0.000 2.764 132 I HA 0.583 4.753 4.170 -0.000 0.000 0.294 132 I C 1.080 177.238 176.117 0.068 0.000 1.045 132 I CA 0.034 61.355 61.300 0.036 0.000 1.340 132 I CB 1.183 39.116 38.000 -0.112 0.000 1.436 132 I HN 0.749 nan 8.210 nan 0.000 0.567 133 G N 5.827 114.647 108.800 0.033 0.000 2.361 133 G HA2 0.233 4.193 3.960 -0.000 0.000 0.260 133 G HA3 0.233 4.193 3.960 -0.000 0.000 0.260 133 G C 0.777 175.697 174.900 0.033 0.000 1.261 133 G CA -0.442 44.679 45.100 0.035 0.000 0.897 133 G HN 0.798 nan 8.290 nan 0.000 0.499 134 L N 2.478 123.732 121.223 0.052 0.000 1.991 134 L HA -0.286 4.054 4.340 -0.000 0.000 0.221 134 L C 3.246 180.132 176.870 0.027 0.000 1.079 134 L CA 2.234 57.107 54.840 0.055 0.000 0.778 134 L CB -0.596 41.497 42.059 0.056 0.000 0.893 134 L HN 0.716 nan 8.230 nan 0.000 0.437 135 S N -0.833 114.875 115.700 0.012 0.000 2.440 135 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 135 S C 1.827 176.413 174.600 -0.024 0.000 1.010 135 S CA 0.827 59.024 58.200 -0.004 0.000 0.972 135 S CB -0.267 62.928 63.200 -0.009 0.000 0.774 135 S HN 0.295 nan 8.310 nan 0.000 0.501 136 K N 1.098 121.481 120.400 -0.029 0.000 2.439 136 K HA 0.242 4.562 4.320 -0.000 0.000 0.197 136 K C 1.715 178.278 176.600 -0.062 0.000 1.041 136 K CA 0.567 56.819 56.287 -0.060 0.000 0.970 136 K CB -0.481 31.988 32.500 -0.052 0.000 0.773 136 K HN 0.555 nan 8.250 nan 0.000 0.479 137 I N 0.734 121.285 120.570 -0.032 0.000 2.716 137 I HA -0.159 4.011 4.170 -0.000 0.000 0.259 137 I C 1.655 177.772 176.117 -0.000 0.000 1.172 137 I CA 0.609 61.898 61.300 -0.019 0.000 1.478 137 I CB -0.126 37.879 38.000 0.008 0.000 1.104 137 I HN 0.209 nan 8.210 nan 0.000 0.439 138 N N 1.047 119.745 118.700 -0.004 0.000 2.207 138 N HA -0.065 4.675 4.740 -0.000 0.000 0.182 138 N C 1.831 177.331 175.510 -0.015 0.000 1.020 138 N CA 0.734 53.784 53.050 -0.000 0.000 0.858 138 N CB -0.027 38.458 38.487 -0.003 0.000 0.991 138 N HN 0.331 nan 8.380 nan 0.000 0.427 139 R N 0.991 121.461 120.500 -0.051 0.000 2.096 139 R HA -0.006 4.333 4.340 -0.000 0.000 0.235 139 R C 2.162 178.398 176.300 -0.107 0.000 1.127 139 R CA 0.852 56.899 56.100 -0.089 0.000 0.968 139 R CB -0.332 29.884 30.300 -0.140 0.000 0.861 139 R HN 0.275 nan 8.270 nan 0.000 0.440 140 I N 0.287 120.794 120.570 -0.106 0.000 2.286 140 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 140 I C 2.300 178.519 176.117 0.171 0.000 1.104 140 I CA 0.935 62.204 61.300 -0.052 0.000 1.397 140 I CB -0.185 37.824 38.000 0.013 0.000 1.072 140 I HN -0.060 nan 8.210 nan 0.000 0.417 141 V N 0.333 120.321 119.914 0.124 0.000 2.255 141 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 141 V C 2.402 178.572 176.094 0.126 0.000 1.051 141 V CA 1.677 64.065 62.300 0.147 0.000 1.018 141 V CB -0.621 31.248 31.823 0.078 0.000 0.641 141 V HN 0.448 nan 8.190 nan 0.000 0.445 142 Q N -1.294 118.541 119.800 0.058 0.000 2.369 142 Q HA -0.101 4.239 4.340 -0.000 0.000 0.206 142 Q C 1.918 177.914 176.000 -0.008 0.000 0.963 142 Q CA 1.128 56.941 55.803 0.017 0.000 0.894 142 Q CB -0.392 28.340 28.738 -0.009 0.000 0.965 142 Q HN 0.715 nan 8.270 nan 0.000 0.475 143 F N 0.133 119.982 119.950 -0.168 0.000 2.084 143 F HA -0.175 4.352 4.527 -0.000 0.000 0.296 143 F C 1.512 177.126 175.800 -0.310 0.000 1.111 143 F CA 1.232 59.030 58.000 -0.337 0.000 1.224 143 F CB -0.371 38.257 39.000 -0.619 0.000 0.991 143 F HN -0.056 nan 8.300 nan 0.000 0.471 144 F N 0.406 120.248 119.950 -0.180 0.000 2.558 144 F HA 0.129 4.656 4.527 -0.000 0.000 0.298 144 F C 2.438 178.133 175.800 -0.175 0.000 1.119 144 F CA 0.769 58.624 58.000 -0.242 0.000 1.451 144 F CB -1.215 37.781 39.000 -0.007 0.000 1.091 144 F HN 0.087 nan 8.300 nan 0.000 0.563 145 A N -1.004 121.837 122.820 0.034 0.000 2.066 145 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 145 A C 1.378 178.931 177.584 -0.052 0.000 1.157 145 A CA 0.694 52.734 52.037 0.004 0.000 0.670 145 A CB -0.317 18.688 19.000 0.008 0.000 0.804 145 A HN 0.144 nan 8.150 nan 0.000 0.453 146 Q N 0.925 120.650 119.800 -0.126 0.000 3.150 146 Q HA 0.387 4.727 4.340 -0.000 0.000 0.297 146 Q C -0.628 175.327 176.000 -0.074 0.000 1.382 146 Q CA 0.324 56.056 55.803 -0.118 0.000 1.059 146 Q CB -0.058 28.586 28.738 -0.157 0.000 1.559 146 Q HN 0.577 nan 8.270 nan 0.000 0.548 147 R N 0.159 120.676 120.500 0.030 0.000 2.712 147 R HA 0.433 4.773 4.340 -0.000 0.000 0.272 147 R C -2.931 173.367 176.300 -0.003 0.000 1.032 147 R CA -1.984 54.134 56.100 0.030 0.000 0.874 147 R CB 1.370 31.609 30.300 -0.101 0.000 1.256 147 R HN 0.038 nan 8.270 nan 0.000 0.468 148 P HA 0.130 nan 4.420 nan 0.000 0.276 148 P C -0.928 176.289 177.300 -0.139 0.000 1.235 148 P CA -0.105 62.789 63.100 -0.344 0.000 0.772 148 P CB 0.887 32.218 31.700 -0.615 0.000 0.871 149 Q N 1.127 120.894 119.800 -0.055 0.000 2.668 149 Q HA 0.645 4.985 4.340 -0.000 0.000 0.298 149 Q C -1.268 174.761 176.000 0.048 0.000 1.071 149 Q CA -0.910 54.894 55.803 0.001 0.000 0.789 149 Q CB 2.337 31.085 28.738 0.017 0.000 1.497 149 Q HN 0.069 nan 8.270 nan 0.000 0.460 150 V N 1.647 121.594 119.914 0.055 0.000 2.462 150 V HA 0.116 4.236 4.120 -0.000 0.000 0.288 150 V C 1.021 177.159 176.094 0.073 0.000 1.020 150 V CA -0.353 61.990 62.300 0.072 0.000 0.857 150 V CB 1.470 33.316 31.823 0.038 0.000 1.013 150 V HN 0.769 nan 8.190 nan 0.000 0.431 151 Q N 2.185 122.061 119.800 0.127 0.000 2.182 151 Q HA -0.304 4.036 4.340 -0.000 0.000 0.213 151 Q C 1.632 177.665 176.000 0.055 0.000 1.000 151 Q CA 2.706 58.576 55.803 0.112 0.000 0.889 151 Q CB 0.304 29.159 28.738 0.195 0.000 0.932 151 Q HN 0.882 nan 8.270 nan 0.000 0.415 152 E N -0.296 119.925 120.200 0.036 0.000 2.058 152 E HA -0.200 4.149 4.350 -0.000 0.000 0.194 152 E C 1.869 178.469 176.600 -0.000 0.000 0.997 152 E CA 1.371 57.779 56.400 0.014 0.000 0.801 152 E CB -0.185 29.518 29.700 0.005 0.000 0.746 152 E HN 0.255 nan 8.360 nan 0.000 0.450 153 R N 0.345 120.845 120.500 -0.001 0.000 2.062 153 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 153 R C 2.287 178.561 176.300 -0.043 0.000 1.128 153 R CA 0.888 56.977 56.100 -0.020 0.000 0.960 153 R CB -0.334 29.960 30.300 -0.009 0.000 0.855 153 R HN 0.234 nan 8.270 nan 0.000 0.432 154 L N 1.211 122.423 121.223 -0.018 0.000 2.013 154 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 154 L C 1.918 178.753 176.870 -0.059 0.000 1.073 154 L CA 2.226 57.051 54.840 -0.025 0.000 0.753 154 L CB -0.966 41.109 42.059 0.027 0.000 0.890 154 L HN 0.137 nan 8.230 nan 0.000 0.432 155 T N -0.506 114.031 114.554 -0.028 0.000 2.746 155 T HA -0.178 4.171 4.350 -0.000 0.000 0.267 155 T C 1.848 176.506 174.700 -0.069 0.000 1.039 155 T CA 1.571 63.654 62.100 -0.029 0.000 1.142 155 T CB -0.168 68.699 68.868 -0.001 0.000 0.866 155 T HN 0.450 nan 8.240 nan 0.000 0.444 156 Q N 1.051 120.805 119.800 -0.076 0.000 2.020 156 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 156 Q C 2.533 178.437 176.000 -0.161 0.000 0.982 156 Q CA 1.435 57.183 55.803 -0.092 0.000 0.838 156 Q CB -0.433 28.263 28.738 -0.070 0.000 0.899 156 Q HN 0.666 nan 8.270 nan 0.000 0.423 157 Q N 0.174 119.823 119.800 -0.253 0.000 2.029 157 Q HA -0.192 4.147 4.340 -0.000 0.000 0.209 157 Q C 2.190 177.848 176.000 -0.570 0.000 0.999 157 Q CA 1.407 56.905 55.803 -0.509 0.000 0.857 157 Q CB -0.303 27.937 28.738 -0.830 0.000 0.926 157 Q HN 0.335 nan 8.270 nan 0.000 0.415 158 I N 0.632 120.933 120.570 -0.449 0.000 2.145 158 I HA -0.291 3.878 4.170 -0.000 0.000 0.244 158 I C 2.440 178.503 176.117 -0.091 0.000 1.075 158 I CA 1.184 62.383 61.300 -0.168 0.000 1.332 158 I CB -1.290 36.691 38.000 -0.031 0.000 1.033 158 I HN 0.271 nan 8.210 nan 0.000 0.410 159 L N 1.014 122.173 121.223 -0.106 0.000 1.944 159 L HA -0.233 4.107 4.340 -0.000 0.000 0.218 159 L C 2.544 179.381 176.870 -0.055 0.000 1.075 159 L CA 1.961 56.753 54.840 -0.080 0.000 0.767 159 L CB -0.632 41.379 42.059 -0.081 0.000 0.890 159 L HN 0.038 nan 8.230 nan 0.000 0.434 160 I N 0.157 120.689 120.570 -0.064 0.000 2.068 160 I HA -0.392 3.778 4.170 -0.000 0.000 0.238 160 I C 2.765 178.889 176.117 0.011 0.000 1.046 160 I CA 1.873 63.154 61.300 -0.032 0.000 1.306 160 I CB -2.067 35.906 38.000 -0.046 0.000 1.023 160 I HN 0.464 nan 8.210 nan 0.000 0.399 161 A N 1.149 123.993 122.820 0.040 0.000 1.896 161 A HA -0.244 4.075 4.320 -0.000 0.000 0.220 161 A C 2.427 180.094 177.584 0.138 0.000 1.206 161 A CA 2.192 54.340 52.037 0.185 0.000 0.647 161 A CB -1.146 18.105 19.000 0.418 0.000 0.828 161 A HN 0.493 nan 8.150 nan 0.000 0.455 162 L N -1.166 120.103 121.223 0.077 0.000 2.093 162 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 162 L C 2.912 179.774 176.870 -0.013 0.000 1.085 162 L CA 1.520 56.366 54.840 0.009 0.000 0.755 162 L CB -0.660 41.373 42.059 -0.044 0.000 0.904 162 L HN 0.529 nan 8.230 nan 0.000 0.435 163 Q N -0.661 119.141 119.800 0.003 0.000 2.124 163 Q HA -0.161 4.178 4.340 -0.000 0.000 0.202 163 Q C 2.192 178.203 176.000 0.019 0.000 0.977 163 Q CA 1.916 57.728 55.803 0.014 0.000 0.850 163 Q CB -0.263 28.483 28.738 0.014 0.000 0.901 163 Q HN 0.471 nan 8.270 nan 0.000 0.429 164 T N 1.600 116.168 114.554 0.024 0.000 2.701 164 T HA -0.075 4.275 4.350 -0.000 0.000 0.263 164 T C 1.893 176.608 174.700 0.024 0.000 1.040 164 T CA 0.883 62.996 62.100 0.023 0.000 1.147 164 T CB -0.169 68.716 68.868 0.028 0.000 0.865 164 T HN 0.171 nan 8.240 nan 0.000 0.426 165 L N 0.245 121.491 121.223 0.037 0.000 2.141 165 L HA 0.064 4.404 4.340 -0.000 0.000 0.209 165 L C 2.061 178.933 176.870 0.004 0.000 1.094 165 L CA 1.010 55.870 54.840 0.033 0.000 0.763 165 L CB -0.424 41.675 42.059 0.066 0.000 0.908 165 L HN 0.250 nan 8.230 nan 0.000 0.437 166 L N -0.598 120.614 121.223 -0.018 0.000 2.585 166 L HA 0.232 4.572 4.340 -0.000 0.000 0.226 166 L C 1.197 178.089 176.870 0.037 0.000 1.113 166 L CA 0.207 55.039 54.840 -0.014 0.000 0.876 166 L CB -0.211 41.797 42.059 -0.085 0.000 1.072 166 L HN 0.348 nan 8.230 nan 0.000 0.468 167 G N 1.361 110.179 108.800 0.030 0.000 2.350 167 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.298 167 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.298 167 G C -0.049 174.882 174.900 0.052 0.000 1.037 167 G CA 0.543 45.665 45.100 0.036 0.000 1.074 167 G HN 0.301 nan 8.290 nan 0.000 0.511 168 T N -0.795 113.796 114.554 0.061 0.000 3.097 168 T HA 0.355 4.705 4.350 -0.000 0.000 0.332 168 T C 0.478 175.224 174.700 0.077 0.000 1.269 168 T CA -0.784 61.362 62.100 0.078 0.000 1.076 168 T CB 1.330 70.273 68.868 0.125 0.000 1.209 168 T HN 0.019 nan 8.240 nan 0.000 0.474 169 N N 1.544 120.284 118.700 0.065 0.000 2.521 169 N HA 0.009 4.748 4.740 -0.000 0.000 0.188 169 N C 0.022 175.599 175.510 0.111 0.000 1.146 169 N CA 0.159 53.247 53.050 0.063 0.000 0.893 169 N CB 0.015 38.526 38.487 0.040 0.000 0.975 169 N HN 0.401 nan 8.380 nan 0.000 0.451 170 N N 0.794 119.586 118.700 0.153 0.000 2.968 170 N HA 0.123 4.863 4.740 -0.000 0.000 0.271 170 N C -0.930 174.848 175.510 0.447 0.000 1.174 170 N CA 0.132 53.353 53.050 0.285 0.000 1.096 170 N CB 0.607 39.192 38.487 0.163 0.000 1.403 170 N HN -0.162 nan 8.380 nan 0.000 0.522 171 V N 0.048 120.122 119.914 0.266 0.000 2.808 171 V HA 0.786 4.906 4.120 -0.000 0.000 0.308 171 V C -0.580 175.250 176.094 -0.441 0.000 1.099 171 V CA -1.137 61.124 62.300 -0.064 0.000 0.920 171 V CB 2.007 33.811 31.823 -0.031 0.000 1.014 171 V HN 0.415 nan 8.190 nan 0.000 0.425 172 A N 3.925 126.143 122.820 -1.004 0.000 2.356 172 A HA 0.938 5.258 4.320 -0.000 0.000 0.310 172 A C -1.198 175.923 177.584 -0.772 0.000 1.075 172 A CA -0.570 50.757 52.037 -1.183 0.000 0.746 172 A CB 1.805 19.335 19.000 -2.450 0.000 1.221 172 A HN 0.745 nan 8.150 nan 0.000 0.443 173 V N 1.267 120.962 119.914 -0.364 0.000 2.656 173 V HA 0.767 4.887 4.120 -0.000 0.000 0.307 173 V C -0.003 176.139 176.094 0.080 0.000 1.051 173 V CA -0.473 61.781 62.300 -0.077 0.000 0.893 173 V CB 1.972 33.760 31.823 -0.058 0.000 0.999 173 V HN 0.933 nan 8.190 nan 0.000 0.426 174 S N 4.829 120.646 115.700 0.195 0.000 2.594 174 S HA 0.788 5.258 4.470 -0.000 0.000 0.296 174 S C -1.138 173.515 174.600 0.088 0.000 1.124 174 S CA -0.445 57.855 58.200 0.166 0.000 1.011 174 S CB 0.859 64.189 63.200 0.216 0.000 1.016 174 S HN 0.560 nan 8.310 nan 0.000 0.485 175 I N 3.627 124.233 120.570 0.060 0.000 2.465 175 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 175 I C -0.806 175.333 176.117 0.038 0.000 1.014 175 I CA -0.606 60.721 61.300 0.045 0.000 1.093 175 I CB 1.972 39.998 38.000 0.045 0.000 1.267 175 I HN 0.560 nan 8.210 nan 0.000 0.431 176 D N 6.177 126.592 120.400 0.025 0.000 2.471 176 D HA 0.678 5.318 4.640 -0.000 0.000 0.245 176 D C -1.221 175.091 176.300 0.021 0.000 1.116 176 D CA -0.019 53.994 54.000 0.021 0.000 0.853 176 D CB 2.044 42.846 40.800 0.004 0.000 1.123 176 D HN 0.668 nan 8.370 nan 0.000 0.540 177 A N 2.797 125.639 122.820 0.037 0.000 2.569 177 A HA 0.653 4.972 4.320 -0.000 0.000 0.290 177 A C -1.234 176.365 177.584 0.025 0.000 1.136 177 A CA -0.581 51.462 52.037 0.010 0.000 0.710 177 A CB 1.657 20.633 19.000 -0.041 0.000 1.303 177 A HN 0.298 nan 8.150 nan 0.000 0.413 178 V N 1.731 121.616 119.914 -0.049 0.000 2.483 178 V HA 0.385 4.505 4.120 -0.000 0.000 0.295 178 V C -0.556 175.430 176.094 -0.179 0.000 1.035 178 V CA -0.445 61.794 62.300 -0.103 0.000 0.896 178 V CB 1.431 33.129 31.823 -0.209 0.000 0.986 178 V HN 0.833 nan 8.190 nan 0.000 0.447 179 H N 4.829 123.797 119.070 -0.171 0.000 2.638 179 H HA 0.237 4.793 4.556 -0.000 0.000 0.303 179 H C -0.315 174.912 175.328 -0.168 0.000 1.034 179 H CA -0.176 55.817 56.048 -0.092 0.000 1.225 179 H CB 1.009 30.742 29.762 -0.047 0.000 1.394 179 H HN 0.684 nan 8.280 nan 0.000 0.477 180 Y N 0.936 121.255 120.300 0.032 0.000 2.680 180 Y HA -0.163 4.387 4.550 -0.000 0.000 0.303 180 Y C 2.372 178.269 175.900 -0.006 0.000 1.166 180 Y CA 0.492 58.600 58.100 0.013 0.000 1.344 180 Y CB -0.120 38.339 38.460 -0.001 0.000 1.002 180 Y HN 0.619 nan 8.280 nan 0.000 0.537 181 C N -4.128 115.218 119.300 0.076 0.000 2.697 181 C HA 0.299 4.759 4.460 -0.000 0.000 0.267 181 C C 1.710 176.626 174.990 -0.123 0.000 1.278 181 C CA -0.254 58.703 59.018 -0.102 0.000 1.708 181 C CB -1.181 26.472 27.740 -0.145 0.000 1.860 181 C HN 0.246 nan 8.230 nan 0.000 0.589 182 V N 0.525 120.411 119.914 -0.047 0.000 3.090 182 V HA 0.104 4.224 4.120 -0.000 0.000 0.237 182 V C 2.599 178.655 176.094 -0.063 0.000 1.209 182 V CA 1.244 63.510 62.300 -0.057 0.000 1.209 182 V CB -0.252 31.544 31.823 -0.045 0.000 0.971 182 V HN 0.467 nan 8.190 nan 0.000 0.477 183 K N 1.292 121.632 120.400 -0.101 0.000 2.067 183 K HA 0.094 4.414 4.320 -0.000 0.000 0.203 183 K C 1.688 178.278 176.600 -0.018 0.000 1.048 183 K CA 1.330 57.544 56.287 -0.121 0.000 0.954 183 K CB -0.085 32.212 32.500 -0.337 0.000 0.737 183 K HN 0.375 nan 8.250 nan 0.000 0.444 184 A N 1.301 124.163 122.820 0.070 0.000 2.379 184 A HA 0.149 4.469 4.320 -0.000 0.000 0.236 184 A C 0.300 177.923 177.584 0.065 0.000 1.272 184 A CA -0.292 51.823 52.037 0.130 0.000 0.886 184 A CB -0.094 19.062 19.000 0.261 0.000 0.962 184 A HN 0.334 nan 8.150 nan 0.000 0.504 185 R N -2.993 117.519 120.500 0.020 0.000 2.828 185 R HA 0.419 4.759 4.340 -0.000 0.000 0.280 185 R C 0.555 176.838 176.300 -0.028 0.000 1.020 185 R CA 0.218 56.318 56.100 -0.001 0.000 0.855 185 R CB -0.342 29.954 30.300 -0.007 0.000 1.278 185 R HN 1.183 nan 8.270 nan 0.000 0.495 186 G N 2.232 111.024 108.800 -0.014 0.000 2.601 186 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.306 186 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.306 186 G C 0.617 175.513 174.900 -0.008 0.000 1.172 186 G CA 0.598 45.692 45.100 -0.011 0.000 0.966 186 G HN 0.663 nan 8.290 nan 0.000 0.542 187 I N 2.948 123.508 120.570 -0.016 0.000 2.830 187 I HA 0.153 4.322 4.170 -0.000 0.000 0.263 187 I C 1.681 177.790 176.117 -0.015 0.000 1.230 187 I CA 1.405 62.697 61.300 -0.014 0.000 1.480 187 I CB -0.557 37.432 38.000 -0.019 0.000 1.095 187 I HN 0.501 nan 8.210 nan 0.000 0.455 188 R N 1.217 121.707 120.500 -0.017 0.000 3.322 188 R HA -0.223 4.117 4.340 -0.000 0.000 0.253 188 R C -0.183 176.105 176.300 -0.020 0.000 0.987 188 R CA 0.733 56.825 56.100 -0.013 0.000 0.666 188 R CB -2.259 28.040 30.300 -0.000 0.000 1.072 188 R HN 0.426 nan 8.270 nan 0.000 0.447 189 D N 0.183 120.563 120.400 -0.033 0.000 2.336 189 D HA 0.229 4.869 4.640 -0.000 0.000 0.249 189 D C 0.829 177.098 176.300 -0.052 0.000 1.213 189 D CA 0.405 54.383 54.000 -0.036 0.000 0.870 189 D CB 0.928 41.705 40.800 -0.039 0.000 1.076 189 D HN 0.391 nan 8.370 nan 0.000 0.483 190 A N 2.877 125.674 122.820 -0.039 0.000 2.278 190 A HA 0.026 4.345 4.320 -0.000 0.000 0.212 190 A C 1.526 179.083 177.584 -0.043 0.000 1.213 190 A CA 0.736 52.748 52.037 -0.043 0.000 0.840 190 A CB -0.019 18.972 19.000 -0.016 0.000 0.866 190 A HN 0.594 nan 8.150 nan 0.000 0.489 191 T N -3.490 111.040 114.554 -0.040 0.000 2.954 191 T HA 0.168 4.518 4.350 -0.000 0.000 0.252 191 T C 1.059 175.739 174.700 -0.034 0.000 0.983 191 T CA 0.572 62.653 62.100 -0.031 0.000 0.941 191 T CB -0.560 68.296 68.868 -0.020 0.000 1.141 191 T HN 0.439 nan 8.240 nan 0.000 0.500 192 S N 1.476 117.152 115.700 -0.040 0.000 2.634 192 S HA 0.771 5.241 4.470 -0.000 0.000 0.261 192 S C -0.057 174.524 174.600 -0.031 0.000 1.271 192 S CA -0.324 57.856 58.200 -0.033 0.000 0.985 192 S CB 0.980 64.160 63.200 -0.033 0.000 0.968 192 S HN 1.149 nan 8.310 nan 0.000 0.568 193 A N 0.408 123.220 122.820 -0.013 0.000 2.577 193 A HA 0.644 4.964 4.320 -0.000 0.000 0.297 193 A C -0.413 177.184 177.584 0.021 0.000 1.060 193 A CA -0.813 51.230 52.037 0.009 0.000 0.697 193 A CB 1.148 20.150 19.000 0.004 0.000 1.281 193 A HN 0.767 nan 8.150 nan 0.000 0.402 194 T N 1.854 116.445 114.554 0.062 0.000 2.902 194 T HA 0.722 5.072 4.350 -0.000 0.000 0.283 194 T C -0.345 174.386 174.700 0.050 0.000 1.009 194 T CA -0.050 62.075 62.100 0.042 0.000 1.051 194 T CB 1.244 70.126 68.868 0.025 0.000 0.999 194 T HN 0.669 nan 8.240 nan 0.000 0.474 195 T N 2.576 117.147 114.554 0.028 0.000 2.937 195 T HA 0.604 4.954 4.350 -0.000 0.000 0.297 195 T C -0.138 174.578 174.700 0.028 0.000 0.991 195 T CA -0.929 61.187 62.100 0.027 0.000 0.990 195 T CB 1.330 70.205 68.868 0.010 0.000 0.991 195 T HN 0.742 nan 8.240 nan 0.000 0.440 196 T N -0.379 114.199 114.554 0.039 0.000 2.924 196 T HA 0.887 5.237 4.350 -0.000 0.000 0.291 196 T C -0.430 174.301 174.700 0.051 0.000 1.045 196 T CA -0.966 61.157 62.100 0.038 0.000 1.015 196 T CB 1.910 70.799 68.868 0.035 0.000 1.103 196 T HN 0.654 nan 8.240 nan 0.000 0.496 197 T N -1.297 113.290 114.554 0.054 0.000 2.971 197 T HA 0.621 4.971 4.350 -0.000 0.000 0.304 197 T C -0.822 173.902 174.700 0.040 0.000 1.038 197 T CA -0.805 61.341 62.100 0.077 0.000 1.007 197 T CB 1.501 70.449 68.868 0.133 0.000 1.055 197 T HN 0.530 nan 8.240 nan 0.000 0.451 198 S N 3.002 118.704 115.700 0.003 0.000 2.520 198 S HA 0.527 4.997 4.470 -0.000 0.000 0.324 198 S C -0.153 174.400 174.600 -0.079 0.000 1.069 198 S CA -0.790 57.391 58.200 -0.031 0.000 1.121 198 S CB 0.069 63.239 63.200 -0.050 0.000 0.971 198 S HN 0.591 nan 8.310 nan 0.000 0.463 199 L N 2.810 124.010 121.223 -0.038 0.000 2.325 199 L HA 0.825 5.165 4.340 -0.000 0.000 0.279 199 L C 0.742 177.617 176.870 0.008 0.000 1.054 199 L CA -0.585 54.229 54.840 -0.042 0.000 0.804 199 L CB 1.493 43.584 42.059 0.054 0.000 1.200 199 L HN 0.686 nan 8.230 nan 0.000 0.436 200 G N 0.075 108.910 108.800 0.059 0.000 2.642 200 G HA2 0.575 4.535 3.960 -0.000 0.000 0.293 200 G HA3 0.575 4.535 3.960 -0.000 0.000 0.293 200 G C -0.002 175.000 174.900 0.170 0.000 1.341 200 G CA -0.039 45.115 45.100 0.090 0.000 0.916 200 G HN 0.909 nan 8.290 nan 0.000 0.474 201 G N -0.287 108.567 108.800 0.091 0.000 2.672 201 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.324 201 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.324 201 G C 1.418 176.317 174.900 -0.001 0.000 1.286 201 G CA 0.782 45.912 45.100 0.051 0.000 1.004 201 G HN 1.200 nan 8.290 nan 0.000 0.548 202 L N -0.158 121.000 121.223 -0.107 0.000 2.265 202 L HA 0.031 4.371 4.340 -0.000 0.000 0.215 202 L C 2.822 179.541 176.870 -0.251 0.000 1.117 202 L CA 1.258 55.965 54.840 -0.223 0.000 0.782 202 L CB -0.461 41.388 42.059 -0.350 0.000 0.914 202 L HN 0.391 nan 8.230 nan 0.000 0.441 203 F N 0.075 120.000 119.950 -0.042 0.000 2.502 203 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 203 F C 2.523 178.308 175.800 -0.026 0.000 1.111 203 F CA 1.160 59.130 58.000 -0.050 0.000 1.445 203 F CB -0.222 38.686 39.000 -0.154 0.000 1.081 203 F HN 0.003 nan 8.300 nan 0.000 0.558 204 K N -0.189 120.279 120.400 0.113 0.000 2.286 204 K HA -0.030 4.290 4.320 -0.000 0.000 0.203 204 K C 2.321 178.936 176.600 0.024 0.000 1.078 204 K CA 0.970 57.299 56.287 0.070 0.000 0.957 204 K CB -0.055 32.480 32.500 0.057 0.000 1.018 204 K HN 0.168 nan 8.250 nan 0.000 0.484 205 S N 0.060 115.759 115.700 -0.002 0.000 2.377 205 S HA -0.027 4.443 4.470 -0.000 0.000 0.223 205 S C 1.159 175.732 174.600 -0.046 0.000 1.030 205 S CA 0.413 58.599 58.200 -0.022 0.000 0.970 205 S CB -0.212 62.973 63.200 -0.026 0.000 0.830 205 S HN 0.162 nan 8.310 nan 0.000 0.473 206 S N 0.994 116.651 115.700 -0.072 0.000 2.474 206 S HA 0.266 4.736 4.470 -0.000 0.000 0.276 206 S C 0.825 175.357 174.600 -0.114 0.000 1.227 206 S CA -0.526 57.616 58.200 -0.097 0.000 1.050 206 S CB 1.193 64.314 63.200 -0.133 0.000 0.939 206 S HN 0.465 nan 8.310 nan 0.000 0.490 207 Q N 4.565 124.283 119.800 -0.136 0.000 2.124 207 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 207 Q C 1.811 177.626 176.000 -0.309 0.000 0.977 207 Q CA 2.233 57.890 55.803 -0.244 0.000 0.850 207 Q CB -0.291 28.330 28.738 -0.194 0.000 0.901 207 Q HN 0.875 nan 8.270 nan 0.000 0.429 208 N N -1.290 117.310 118.700 -0.166 0.000 2.051 208 N HA -0.122 4.618 4.740 -0.000 0.000 0.192 208 N C 1.448 176.928 175.510 -0.051 0.000 1.049 208 N CA 2.317 55.308 53.050 -0.099 0.000 0.845 208 N CB -0.697 37.751 38.487 -0.066 0.000 1.031 208 N HN 0.192 nan 8.380 nan 0.000 0.425 209 T N 0.537 115.042 114.554 -0.083 0.000 2.803 209 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 209 T C 1.831 176.583 174.700 0.087 0.000 1.052 209 T CA 1.060 63.106 62.100 -0.089 0.000 1.136 209 T CB -0.250 68.414 68.868 -0.339 0.000 0.864 209 T HN 0.291 nan 8.240 nan 0.000 0.467 210 R N 0.173 120.716 120.500 0.073 0.000 2.070 210 R HA -0.109 4.231 4.340 -0.000 0.000 0.233 210 R C 2.200 178.726 176.300 0.375 0.000 1.137 210 R CA 1.738 57.978 56.100 0.233 0.000 0.945 210 R CB -0.305 30.049 30.300 0.089 0.000 0.845 210 R HN 0.611 nan 8.270 nan 0.000 0.430 211 H N -0.600 118.558 119.070 0.146 0.000 2.428 211 H HA -0.023 4.533 4.556 -0.000 0.000 0.296 211 H C 1.894 177.290 175.328 0.112 0.000 1.062 211 H CA 0.893 57.007 56.048 0.110 0.000 1.350 211 H CB 0.233 30.033 29.762 0.064 0.000 1.403 211 H HN 0.428 nan 8.280 nan 0.000 0.533 212 E N 0.440 120.793 120.200 0.255 0.000 2.118 212 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 212 E C 1.628 178.366 176.600 0.231 0.000 0.992 212 E CA 0.993 57.512 56.400 0.197 0.000 0.804 212 E CB -0.029 29.770 29.700 0.166 0.000 0.741 212 E HN 0.375 nan 8.360 nan 0.000 0.458 213 F N 0.982 121.059 119.950 0.211 0.000 2.118 213 F HA -0.025 4.502 4.527 -0.000 0.000 0.293 213 F C 1.871 177.734 175.800 0.105 0.000 1.102 213 F CA 0.963 59.079 58.000 0.194 0.000 1.247 213 F CB -0.150 39.020 39.000 0.283 0.000 1.017 213 F HN -0.135 nan 8.300 nan 0.000 0.475 214 L N 0.341 121.593 121.223 0.049 0.000 2.353 214 L HA -0.143 4.196 4.340 -0.000 0.000 0.220 214 L C 2.624 179.401 176.870 -0.155 0.000 1.133 214 L CA 1.035 55.821 54.840 -0.090 0.000 0.798 214 L CB -0.654 41.469 42.059 0.106 0.000 0.922 214 L HN 0.181 nan 8.230 nan 0.000 0.445 215 R N 0.783 121.228 120.500 -0.092 0.000 2.055 215 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 215 R C 2.018 178.231 176.300 -0.144 0.000 1.135 215 R CA 1.230 57.278 56.100 -0.087 0.000 0.959 215 R CB -0.155 30.139 30.300 -0.010 0.000 0.854 215 R HN 0.275 nan 8.270 nan 0.000 0.431 216 A N 1.182 123.913 122.820 -0.149 0.000 2.261 216 A HA 0.179 4.499 4.320 -0.000 0.000 0.208 216 A C 0.391 177.709 177.584 -0.443 0.000 1.223 216 A CA -0.050 51.901 52.037 -0.143 0.000 0.833 216 A CB -0.027 18.995 19.000 0.038 0.000 0.830 216 A HN 0.115 nan 8.150 nan 0.000 0.483 217 V N 0.561 120.184 119.914 -0.485 0.000 2.686 217 V HA 0.395 4.515 4.120 -0.000 0.000 0.295 217 V C 0.821 176.641 176.094 -0.456 0.000 1.057 217 V CA -0.718 61.284 62.300 -0.497 0.000 1.012 217 V CB 0.923 32.455 31.823 -0.485 0.000 1.006 217 V HN 0.665 nan 8.190 nan 0.000 0.477 218 R N 3.052 123.347 120.500 -0.343 0.000 2.388 218 R HA -0.124 4.216 4.340 -0.000 0.000 0.344 218 R C -1.170 174.980 176.300 -0.250 0.000 1.043 218 R CA 0.302 56.273 56.100 -0.215 0.000 0.776 218 R CB -1.449 28.763 30.300 -0.147 0.000 2.324 218 R HN 0.949 nan 8.270 nan 0.000 0.479 219 H N 1.866 120.931 119.070 -0.008 0.000 2.737 219 H HA 0.587 5.142 4.556 -0.000 0.000 0.358 219 H C -0.404 174.962 175.328 0.063 0.000 1.187 219 H CA -0.393 55.668 56.048 0.022 0.000 1.221 219 H CB 1.586 31.350 29.762 0.003 0.000 1.799 219 H HN 0.453 nan 8.280 nan 0.000 0.568 220 H N 1.797 120.953 119.070 0.144 0.000 3.018 220 H HA 0.176 4.732 4.556 -0.000 0.000 0.334 220 H C -0.378 174.970 175.328 0.032 0.000 0.983 220 H CA -0.433 55.653 56.048 0.064 0.000 1.363 220 H CB 0.484 30.273 29.762 0.044 0.000 1.668 220 H HN 0.764 nan 8.280 nan 0.000 0.513 221 N N 0.000 118.729 118.700 0.048 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.094 53.050 0.073 0.000 0.885 221 N CB 0.000 38.606 38.487 0.199 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667