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_I 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 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1 P CB 0.000 31.706 31.700 0.011 0.000 0.726 2 S N 1.479 117.181 115.700 0.004 0.000 2.566 2 S HA 0.456 4.926 4.470 -0.000 0.000 0.166 2 S C 0.813 175.414 174.600 0.002 0.000 0.811 2 S CA 0.243 58.443 58.200 -0.000 0.000 0.940 2 S CB -0.010 63.186 63.200 -0.008 0.000 0.768 2 S HN 0.434 nan 8.310 nan 0.000 0.534 3 L N -0.811 120.408 121.223 -0.006 0.000 2.910 3 L HA 0.572 4.912 4.340 -0.000 0.000 0.222 3 L C -0.358 176.511 176.870 -0.001 0.000 1.846 3 L CA -0.399 54.440 54.840 -0.003 0.000 2.581 3 L CB 0.785 42.826 42.059 -0.030 0.000 2.436 3 L HN 0.445 nan 8.230 nan 0.000 0.659 4 S N -1.560 114.128 115.700 -0.021 0.000 2.556 4 S HA 0.333 4.803 4.470 -0.000 0.000 0.271 4 S C -0.058 174.510 174.600 -0.053 0.000 1.135 4 S CA -0.656 57.534 58.200 -0.017 0.000 0.858 4 S CB 2.053 65.261 63.200 0.013 0.000 1.114 4 S HN 0.381 nan 8.310 nan 0.000 0.468 5 K N 1.364 121.742 120.400 -0.037 0.000 2.026 5 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 5 K C 1.444 177.994 176.600 -0.084 0.000 1.048 5 K CA 1.868 58.126 56.287 -0.049 0.000 0.929 5 K CB -0.226 32.259 32.500 -0.025 0.000 0.713 5 K HN 0.574 nan 8.250 nan 0.000 0.439 6 E N 0.733 120.887 120.200 -0.076 0.000 2.051 6 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 6 E C 1.903 178.285 176.600 -0.363 0.000 0.991 6 E CA 1.330 57.659 56.400 -0.119 0.000 0.799 6 E CB -0.264 29.447 29.700 0.020 0.000 0.748 6 E HN 0.335 nan 8.360 nan 0.000 0.449 7 A N 1.038 123.577 122.820 -0.469 0.000 1.948 7 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 7 A C 2.319 179.617 177.584 -0.476 0.000 1.177 7 A CA 2.055 53.674 52.037 -0.696 0.000 0.636 7 A CB -0.892 17.930 19.000 -0.298 0.000 0.815 7 A HN 0.298 nan 8.150 nan 0.000 0.449 8 A N -0.143 122.506 122.820 -0.286 0.000 1.832 8 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 8 A C 2.145 179.627 177.584 -0.170 0.000 1.200 8 A CA 1.434 53.351 52.037 -0.199 0.000 0.610 8 A CB -0.801 18.125 19.000 -0.122 0.000 0.842 8 A HN 0.459 nan 8.150 nan 0.000 0.444 9 L N -0.292 120.844 121.223 -0.145 0.000 2.051 9 L HA -0.237 4.103 4.340 -0.000 0.000 0.214 9 L C 2.570 179.375 176.870 -0.109 0.000 1.076 9 L CA 1.454 56.231 54.840 -0.106 0.000 0.758 9 L CB -0.726 41.287 42.059 -0.077 0.000 0.890 9 L HN 0.281 nan 8.230 nan 0.000 0.433 10 V N -0.840 118.982 119.914 -0.153 0.000 2.270 10 V HA -0.322 3.798 4.120 -0.000 0.000 0.245 10 V C 2.440 178.506 176.094 -0.047 0.000 1.043 10 V CA 2.139 64.402 62.300 -0.062 0.000 1.014 10 V CB -0.707 31.059 31.823 -0.095 0.000 0.645 10 V HN 0.493 nan 8.190 nan 0.000 0.447 11 H N 0.768 119.611 119.070 -0.377 0.000 2.265 11 H HA -0.216 4.340 4.556 -0.000 0.000 0.295 11 H C 2.283 177.483 175.328 -0.213 0.000 1.084 11 H CA 2.564 58.315 56.048 -0.494 0.000 1.261 11 H CB -0.235 29.018 29.762 -0.847 0.000 1.360 11 H HN 0.516 nan 8.280 nan 0.000 0.487 12 E N -0.168 119.878 120.200 -0.257 0.000 2.049 12 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 12 E C 2.435 178.930 176.600 -0.174 0.000 1.007 12 E CA 1.145 57.406 56.400 -0.231 0.000 0.809 12 E CB -0.331 29.295 29.700 -0.123 0.000 0.749 12 E HN 0.612 nan 8.360 nan 0.000 0.450 13 A N 0.996 123.747 122.820 -0.114 0.000 1.892 13 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 13 A C 2.206 179.748 177.584 -0.071 0.000 1.188 13 A CA 1.465 53.458 52.037 -0.073 0.000 0.631 13 A CB -0.774 18.200 19.000 -0.043 0.000 0.822 13 A HN 0.179 nan 8.150 nan 0.000 0.447 14 L N -0.770 120.415 121.223 -0.062 0.000 2.156 14 L HA -0.116 4.223 4.340 -0.000 0.000 0.208 14 L C 2.501 179.326 176.870 -0.076 0.000 1.095 14 L CA 0.704 55.522 54.840 -0.037 0.000 0.770 14 L CB -0.433 41.661 42.059 0.057 0.000 0.914 14 L HN 0.258 nan 8.230 nan 0.000 0.439 15 V N 0.223 120.035 119.914 -0.170 0.000 2.307 15 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 15 V C 2.767 178.794 176.094 -0.112 0.000 1.045 15 V CA 1.779 63.969 62.300 -0.184 0.000 1.024 15 V CB -0.850 30.774 31.823 -0.332 0.000 0.651 15 V HN 0.480 nan 8.190 nan 0.000 0.449 16 A N -0.407 122.348 122.820 -0.107 0.000 2.032 16 A HA -0.266 4.054 4.320 -0.000 0.000 0.221 16 A C 2.298 179.851 177.584 -0.052 0.000 1.165 16 A CA 2.191 54.185 52.037 -0.072 0.000 0.645 16 A CB -0.468 18.492 19.000 -0.066 0.000 0.807 16 A HN 0.480 nan 8.150 nan 0.000 0.453 17 R N -2.043 118.427 120.500 -0.050 0.000 2.290 17 R HA 0.267 4.607 4.340 -0.000 0.000 0.197 17 R C 1.113 177.395 176.300 -0.029 0.000 0.913 17 R CA 0.869 56.947 56.100 -0.036 0.000 1.040 17 R CB 0.133 30.412 30.300 -0.035 0.000 0.992 17 R HN 0.703 nan 8.270 nan 0.000 0.500 18 G N 0.536 109.317 108.800 -0.033 0.000 2.198 18 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 18 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 18 G C 0.340 175.234 174.900 -0.010 0.000 1.042 18 G CA 0.328 45.416 45.100 -0.021 0.000 0.791 18 G HN 0.326 nan 8.290 nan 0.000 0.502 19 L N -0.737 120.480 121.223 -0.009 0.000 2.616 19 L HA 0.268 4.608 4.340 -0.000 0.000 0.229 19 L C 1.404 178.297 176.870 0.038 0.000 1.110 19 L CA -0.288 54.553 54.840 0.002 0.000 0.884 19 L CB 0.004 42.053 42.059 -0.018 0.000 1.115 19 L HN 0.172 nan 8.230 nan 0.000 0.481 20 E N 0.866 121.096 120.200 0.050 0.000 2.409 20 E HA 0.061 4.411 4.350 -0.000 0.000 0.257 20 E C -0.092 176.570 176.600 0.104 0.000 1.150 20 E CA 0.234 56.706 56.400 0.119 0.000 0.942 20 E CB 0.748 30.508 29.700 0.101 0.000 0.979 20 E HN -0.048 nan 8.360 nan 0.000 0.447 21 T N 3.430 118.067 114.554 0.139 0.000 2.884 21 T HA 0.181 4.531 4.350 -0.000 0.000 0.298 21 T C -2.213 172.522 174.700 0.058 0.000 0.998 21 T CA -1.084 61.063 62.100 0.079 0.000 1.124 21 T CB 0.459 69.362 68.868 0.059 0.000 0.931 21 T HN 0.113 nan 8.240 nan 0.000 0.531 22 P HA 0.187 nan 4.420 nan 0.000 0.257 22 P C -1.066 176.239 177.300 0.009 0.000 1.227 22 P CA -0.097 63.013 63.100 0.017 0.000 0.981 22 P CB -0.007 31.696 31.700 0.005 0.000 1.044 23 L N 3.042 124.280 121.223 0.025 0.000 2.342 23 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 23 L C 0.586 177.465 176.870 0.015 0.000 1.008 23 L CA -0.649 54.203 54.840 0.020 0.000 0.818 23 L CB 1.675 43.763 42.059 0.048 0.000 1.296 23 L HN 0.147 nan 8.230 nan 0.000 0.427 24 R N 2.197 122.697 120.500 0.000 0.000 2.312 24 R HA 0.478 4.818 4.340 -0.000 0.000 0.311 24 R C -2.220 174.073 176.300 -0.012 0.000 1.004 24 R CA -1.638 54.459 56.100 -0.006 0.000 0.902 24 R CB 1.095 31.386 30.300 -0.015 0.000 1.073 24 R HN 0.379 nan 8.270 nan 0.000 0.457 25 P HA -0.044 nan 4.420 nan 0.000 0.257 25 P C -2.135 175.132 177.300 -0.056 0.000 1.162 25 P CA -0.554 62.535 63.100 -0.019 0.000 0.762 25 P CB 0.360 32.051 31.700 -0.015 0.000 0.753 26 P HA -0.210 nan 4.420 nan 0.000 0.217 26 P C 0.827 177.981 177.300 -0.244 0.000 1.148 26 P CA 0.996 64.024 63.100 -0.121 0.000 0.828 26 P CB 0.059 31.716 31.700 -0.072 0.000 0.783 27 V N -3.437 116.381 119.914 -0.160 0.000 0.670 27 V HA -0.329 3.791 4.120 -0.000 0.000 0.092 27 V C 0.765 176.790 176.094 -0.115 0.000 1.088 27 V CA 2.196 64.407 62.300 -0.149 0.000 3.165 27 V CB -2.300 29.403 31.823 -0.201 0.000 0.357 27 V HN 0.431 nan 8.190 nan 0.000 0.335 28 H N 1.475 120.555 119.070 0.017 0.000 2.483 28 H HA 0.748 5.304 4.556 -0.000 0.000 0.338 28 H C -0.304 175.036 175.328 0.020 0.000 1.152 28 H CA -0.714 55.344 56.048 0.017 0.000 1.264 28 H CB 0.589 30.361 29.762 0.016 0.000 1.510 28 H HN 0.599 nan 8.280 nan 0.000 0.530 29 E N 2.431 122.738 120.200 0.180 0.000 1.964 29 E HA 0.052 4.402 4.350 -0.000 0.000 0.264 29 E C -0.282 176.427 176.600 0.182 0.000 1.120 29 E CA -0.354 56.124 56.400 0.129 0.000 1.061 29 E CB 0.267 30.012 29.700 0.075 0.000 1.190 29 E HN 0.537 nan 8.360 nan 0.000 0.459 30 M N 2.487 122.257 119.600 0.283 0.000 2.284 30 M HA -0.055 4.425 4.480 -0.000 0.000 0.351 30 M C -0.030 176.338 176.300 0.113 0.000 1.443 30 M CA 0.136 55.562 55.300 0.209 0.000 1.031 30 M CB 0.243 32.989 32.600 0.243 0.000 1.893 30 M HN 0.212 nan 8.290 nan 0.000 0.456 31 D N 4.017 124.462 120.400 0.075 0.000 2.662 31 D HA -0.129 4.511 4.640 -0.000 0.000 0.233 31 D C 0.858 177.196 176.300 0.062 0.000 1.129 31 D CA 0.683 54.716 54.000 0.056 0.000 0.851 31 D CB 0.531 41.353 40.800 0.037 0.000 1.152 31 D HN 0.698 nan 8.370 nan 0.000 0.507 32 N N 2.743 121.479 118.700 0.060 0.000 2.149 32 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 32 N C 0.971 176.520 175.510 0.064 0.000 1.019 32 N CA 1.292 54.381 53.050 0.065 0.000 0.857 32 N CB 0.162 38.684 38.487 0.059 0.000 0.997 32 N HN 0.555 nan 8.380 nan 0.000 0.426 33 E N -1.621 118.610 120.200 0.052 0.000 2.347 33 E HA -0.041 4.309 4.350 -0.000 0.000 0.196 33 E C 1.333 177.956 176.600 0.038 0.000 1.008 33 E CA 0.940 57.368 56.400 0.046 0.000 0.852 33 E CB 0.072 29.792 29.700 0.035 0.000 0.783 33 E HN 0.339 nan 8.360 nan 0.000 0.505 34 T N 0.603 115.181 114.554 0.040 0.000 2.937 34 T HA -0.009 4.341 4.350 -0.000 0.000 0.260 34 T C 1.728 176.459 174.700 0.051 0.000 1.051 34 T CA 0.539 62.660 62.100 0.035 0.000 1.141 34 T CB 0.036 68.924 68.868 0.034 0.000 0.879 34 T HN 0.097 nan 8.240 nan 0.000 0.459 35 R N 1.183 121.727 120.500 0.073 0.000 2.115 35 R HA 0.049 4.389 4.340 -0.000 0.000 0.230 35 R C 2.416 178.777 176.300 0.103 0.000 1.111 35 R CA 0.909 57.067 56.100 0.097 0.000 0.976 35 R CB -0.092 30.273 30.300 0.108 0.000 0.870 35 R HN 0.356 nan 8.270 nan 0.000 0.445 36 K N 0.540 120.993 120.400 0.089 0.000 2.097 36 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 36 K C 2.278 178.909 176.600 0.052 0.000 1.050 36 K CA 1.716 58.057 56.287 0.091 0.000 0.938 36 K CB -0.053 32.504 32.500 0.095 0.000 0.718 36 K HN 0.183 nan 8.250 nan 0.000 0.442 37 S N 1.302 117.013 115.700 0.018 0.000 2.406 37 S HA -0.049 4.421 4.470 -0.000 0.000 0.228 37 S C 2.060 176.646 174.600 -0.023 0.000 1.020 37 S CA 0.646 58.829 58.200 -0.029 0.000 0.965 37 S CB -0.416 62.757 63.200 -0.045 0.000 0.798 37 S HN 0.152 nan 8.310 nan 0.000 0.488 38 L N 0.613 121.845 121.223 0.015 0.000 2.072 38 L HA 0.106 4.446 4.340 -0.000 0.000 0.205 38 L C 2.573 179.487 176.870 0.073 0.000 1.079 38 L CA 1.004 55.851 54.840 0.011 0.000 0.752 38 L CB -0.461 41.644 42.059 0.076 0.000 0.906 38 L HN 0.290 nan 8.230 nan 0.000 0.436 39 I N -0.016 120.642 120.570 0.148 0.000 2.179 39 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 39 I C 2.767 178.950 176.117 0.110 0.000 1.088 39 I CA 1.187 62.611 61.300 0.207 0.000 1.357 39 I CB -0.454 37.666 38.000 0.200 0.000 1.051 39 I HN 0.193 nan 8.210 nan 0.000 0.409 40 A N 0.936 123.781 122.820 0.042 0.000 2.024 40 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 40 A C 2.383 179.949 177.584 -0.029 0.000 1.164 40 A CA 1.867 53.903 52.037 -0.001 0.000 0.643 40 A CB -1.293 17.692 19.000 -0.025 0.000 0.806 40 A HN 0.496 nan 8.150 nan 0.000 0.451 41 G N -1.422 107.336 108.800 -0.071 0.000 2.404 41 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.215 41 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.215 41 G C 1.518 176.316 174.900 -0.170 0.000 1.174 41 G CA 1.001 46.007 45.100 -0.157 0.000 0.780 41 G HN 0.665 nan 8.290 nan 0.000 0.537 42 H N -0.236 118.839 119.070 0.007 0.000 2.357 42 H HA 0.035 4.591 4.556 -0.000 0.000 0.301 42 H C 2.791 178.121 175.328 0.004 0.000 1.082 42 H CA 1.182 57.236 56.048 0.010 0.000 1.342 42 H CB -0.176 29.600 29.762 0.024 0.000 1.389 42 H HN 0.163 nan 8.280 nan 0.000 0.511 43 M N 0.402 120.067 119.600 0.109 0.000 2.149 43 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 43 M C 2.244 178.558 176.300 0.022 0.000 1.064 43 M CA 1.201 56.528 55.300 0.044 0.000 1.102 43 M CB -1.210 31.384 32.600 -0.010 0.000 1.369 43 M HN 0.167 nan 8.290 nan 0.000 0.408 44 T N 0.381 114.938 114.554 0.005 0.000 2.708 44 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 44 T C 1.744 176.445 174.700 0.002 0.000 1.037 44 T CA 1.242 63.338 62.100 -0.007 0.000 1.146 44 T CB -0.128 68.724 68.868 -0.026 0.000 0.865 44 T HN 0.420 nan 8.240 nan 0.000 0.435 45 E N 0.781 120.985 120.200 0.006 0.000 2.085 45 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 45 E C 2.257 178.875 176.600 0.030 0.000 0.994 45 E CA 1.029 57.440 56.400 0.018 0.000 0.801 45 E CB -0.349 29.372 29.700 0.034 0.000 0.743 45 E HN 0.523 nan 8.360 nan 0.000 0.453 46 I N 0.637 121.233 120.570 0.042 0.000 2.315 46 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 46 I C 2.599 178.730 176.117 0.023 0.000 1.117 46 I CA 0.920 62.242 61.300 0.036 0.000 1.404 46 I CB -0.223 37.802 38.000 0.042 0.000 1.071 46 I HN 0.091 nan 8.210 nan 0.000 0.419 47 M N -0.177 119.434 119.600 0.018 0.000 2.175 47 M HA -0.230 4.250 4.480 -0.000 0.000 0.264 47 M C 2.309 178.614 176.300 0.009 0.000 1.063 47 M CA 1.798 57.105 55.300 0.011 0.000 1.119 47 M CB -0.397 32.206 32.600 0.005 0.000 1.377 47 M HN 0.238 nan 8.290 nan 0.000 0.415 48 Q N 0.315 120.120 119.800 0.008 0.000 2.124 48 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 48 Q C 1.992 177.997 176.000 0.008 0.000 0.977 48 Q CA 1.103 56.910 55.803 0.006 0.000 0.850 48 Q CB -0.176 28.564 28.738 0.003 0.000 0.901 48 Q HN 0.518 nan 8.270 nan 0.000 0.429 49 L N 0.220 121.450 121.223 0.012 0.000 2.362 49 L HA -0.124 4.216 4.340 -0.000 0.000 0.219 49 L C 1.415 178.292 176.870 0.012 0.000 1.134 49 L CA 0.633 55.481 54.840 0.013 0.000 0.807 49 L CB 0.068 42.138 42.059 0.017 0.000 0.927 49 L HN 0.239 nan 8.230 nan 0.000 0.447 50 L N -0.366 120.864 121.223 0.012 0.000 2.791 50 L HA 0.156 4.496 4.340 -0.000 0.000 0.239 50 L C 0.151 177.027 176.870 0.009 0.000 1.203 50 L CA -0.297 54.550 54.840 0.012 0.000 1.002 50 L CB -0.202 41.866 42.059 0.014 0.000 1.295 50 L HN 0.268 nan 8.230 nan 0.000 0.504 51 N N 1.192 119.896 118.700 0.008 0.000 2.714 51 N HA -0.195 4.545 4.740 -0.000 0.000 0.252 51 N C -0.476 175.037 175.510 0.005 0.000 1.014 51 N CA 0.941 53.995 53.050 0.006 0.000 0.735 51 N CB -1.334 37.156 38.487 0.005 0.000 0.924 51 N HN 0.369 nan 8.380 nan 0.000 0.540 52 L N 0.137 121.363 121.223 0.004 0.000 2.307 52 L HA 0.239 4.579 4.340 -0.000 0.000 0.282 52 L C 0.900 177.771 176.870 0.001 0.000 1.051 52 L CA -0.755 54.087 54.840 0.003 0.000 0.804 52 L CB 1.062 43.123 42.059 0.003 0.000 1.197 52 L HN -0.062 nan 8.230 nan 0.000 0.431 53 D N 3.471 123.871 120.400 0.000 0.000 2.441 53 D HA 0.064 4.704 4.640 -0.000 0.000 0.243 53 D C 1.001 177.299 176.300 -0.002 0.000 1.257 53 D CA 0.174 54.173 54.000 -0.001 0.000 1.027 53 D CB 0.539 41.338 40.800 -0.001 0.000 1.084 53 D HN 0.408 nan 8.370 nan 0.000 0.514 54 L N 2.336 123.558 121.223 -0.003 0.000 2.456 54 L HA -0.087 4.253 4.340 -0.000 0.000 0.224 54 L C 2.226 179.094 176.870 -0.004 0.000 1.148 54 L CA 0.644 55.482 54.840 -0.003 0.000 0.825 54 L CB -0.130 41.926 42.059 -0.005 0.000 0.937 54 L HN 0.382 nan 8.230 nan 0.000 0.450 55 A N -1.015 121.803 122.820 -0.004 0.000 2.119 55 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 55 A C 0.848 178.430 177.584 -0.003 0.000 1.152 55 A CA 0.210 52.244 52.037 -0.004 0.000 0.708 55 A CB -0.366 18.631 19.000 -0.004 0.000 0.805 55 A HN 0.324 nan 8.150 nan 0.000 0.460 56 D N 1.123 121.522 120.400 -0.003 0.000 2.450 56 D HA 0.023 4.663 4.640 -0.000 0.000 0.247 56 D C 0.925 177.223 176.300 -0.003 0.000 1.162 56 D CA 0.344 54.343 54.000 -0.003 0.000 0.879 56 D CB 0.552 41.351 40.800 -0.003 0.000 1.163 56 D HN 0.421 nan 8.370 nan 0.000 0.472 57 D N 1.770 122.168 120.400 -0.003 0.000 2.357 57 D HA -0.208 4.432 4.640 -0.000 0.000 0.216 57 D C 1.216 177.514 176.300 -0.004 0.000 0.973 57 D CA 0.575 54.573 54.000 -0.002 0.000 0.912 57 D CB 0.087 40.886 40.800 -0.003 0.000 0.900 57 D HN 0.256 nan 8.370 nan 0.000 0.501 58 S N 0.143 115.840 115.700 -0.005 0.000 2.327 58 S HA 0.026 4.496 4.470 -0.000 0.000 0.213 58 S C 2.125 176.721 174.600 -0.007 0.000 1.032 58 S CA -0.056 58.140 58.200 -0.007 0.000 0.960 58 S CB -0.363 62.832 63.200 -0.008 0.000 0.900 58 S HN 0.229 nan 8.310 nan 0.000 0.469 59 L N 1.499 122.719 121.223 -0.006 0.000 2.187 59 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 59 L C 2.660 179.530 176.870 -0.001 0.000 1.100 59 L CA 1.314 56.151 54.840 -0.005 0.000 0.765 59 L CB -0.551 41.505 42.059 -0.004 0.000 0.904 59 L HN 0.521 nan 8.230 nan 0.000 0.437 60 M N -0.104 119.497 119.600 0.002 0.000 2.204 60 M HA -0.294 4.186 4.480 -0.000 0.000 0.255 60 M C 1.624 177.937 176.300 0.021 0.000 1.073 60 M CA 1.951 57.256 55.300 0.007 0.000 1.084 60 M CB -0.054 32.550 32.600 0.008 0.000 1.289 60 M HN 0.117 nan 8.290 nan 0.000 0.419 61 E N -0.450 119.766 120.200 0.026 0.000 2.465 61 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 61 E C 1.608 178.229 176.600 0.036 0.000 1.053 61 E CA 0.399 56.833 56.400 0.057 0.000 0.869 61 E CB -0.109 29.616 29.700 0.040 0.000 0.977 61 E HN 0.565 nan 8.360 nan 0.000 0.483 62 T N 1.250 115.810 114.554 0.009 0.000 2.674 62 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 62 T C -0.864 173.830 174.700 -0.010 0.000 1.039 62 T CA 1.191 63.283 62.100 -0.013 0.000 1.150 62 T CB -0.951 67.906 68.868 -0.019 0.000 0.864 62 T HN 0.155 nan 8.240 nan 0.000 0.427 63 P HA -0.177 nan 4.420 nan 0.000 0.217 63 P C 1.265 178.588 177.300 0.038 0.000 1.151 63 P CA 1.236 64.335 63.100 -0.002 0.000 0.849 63 P CB -0.074 31.625 31.700 -0.002 0.000 0.787 64 H N -0.136 118.901 119.070 -0.054 0.000 2.357 64 H HA 0.015 4.571 4.556 -0.000 0.000 0.301 64 H C 1.970 177.263 175.328 -0.058 0.000 1.082 64 H CA 1.589 57.610 56.048 -0.046 0.000 1.342 64 H CB -0.295 29.447 29.762 -0.034 0.000 1.389 64 H HN -0.020 nan 8.280 nan 0.000 0.511 65 R N -0.272 120.214 120.500 -0.022 0.000 2.066 65 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 65 R C 2.665 178.895 176.300 -0.116 0.000 1.131 65 R CA 1.499 57.530 56.100 -0.115 0.000 0.955 65 R CB -0.178 30.059 30.300 -0.105 0.000 0.851 65 R HN 0.319 nan 8.270 nan 0.000 0.432 66 I N 0.851 121.329 120.570 -0.153 0.000 2.208 66 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 66 I C 2.627 178.520 176.117 -0.374 0.000 1.097 66 I CA 1.379 62.480 61.300 -0.333 0.000 1.363 66 I CB -0.634 37.136 38.000 -0.383 0.000 1.051 66 I HN 0.228 nan 8.210 nan 0.000 0.413 67 A N 0.795 123.519 122.820 -0.161 0.000 1.877 67 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 67 A C 2.448 180.059 177.584 0.046 0.000 1.186 67 A CA 1.823 53.845 52.037 -0.025 0.000 0.620 67 A CB -0.557 18.482 19.000 0.066 0.000 0.822 67 A HN 0.307 nan 8.150 nan 0.000 0.443 68 K N -1.013 119.404 120.400 0.028 0.000 2.057 68 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 68 K C 2.186 178.788 176.600 0.003 0.000 1.049 68 K CA 1.627 57.924 56.287 0.016 0.000 0.931 68 K CB -0.249 32.215 32.500 -0.060 0.000 0.714 68 K HN 0.584 nan 8.250 nan 0.000 0.440 69 M N -0.114 119.466 119.600 -0.032 0.000 2.065 69 M HA -0.240 4.240 4.480 -0.000 0.000 0.259 69 M C 1.709 178.024 176.300 0.025 0.000 1.069 69 M CA 1.703 56.984 55.300 -0.033 0.000 1.110 69 M CB -0.210 32.358 32.600 -0.054 0.000 1.328 69 M HN 0.102 nan 8.290 nan 0.000 0.405 70 Y N 0.138 120.356 120.300 -0.136 0.000 2.089 70 Y HA -0.189 4.361 4.550 -0.000 0.000 0.282 70 Y C 2.553 178.488 175.900 0.058 0.000 1.139 70 Y CA 1.568 59.600 58.100 -0.114 0.000 1.123 70 Y CB -1.398 37.158 38.460 0.159 0.000 0.980 70 Y HN 0.093 nan 8.280 nan 0.000 0.493 71 V N -0.024 120.048 119.914 0.263 0.000 2.323 71 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 71 V C 1.541 177.695 176.094 0.101 0.000 1.041 71 V CA 2.097 64.509 62.300 0.186 0.000 1.025 71 V CB -0.416 31.502 31.823 0.158 0.000 0.656 71 V HN 0.306 nan 8.190 nan 0.000 0.451 72 D N -1.071 119.364 120.400 0.059 0.000 2.367 72 D HA 0.063 4.703 4.640 -0.000 0.000 0.207 72 D C 1.560 177.850 176.300 -0.016 0.000 1.034 72 D CA 0.398 54.410 54.000 0.022 0.000 0.861 72 D CB 0.748 41.557 40.800 0.014 0.000 0.943 72 D HN 0.588 nan 8.370 nan 0.000 0.515 73 E N 0.397 120.570 120.200 -0.045 0.000 2.694 73 E HA 0.152 4.502 4.350 -0.000 0.000 0.224 73 E C 2.081 178.589 176.600 -0.153 0.000 1.068 73 E CA -0.276 56.070 56.400 -0.090 0.000 1.043 73 E CB 0.085 29.729 29.700 -0.092 0.000 2.367 73 E HN 0.031 nan 8.360 nan 0.000 0.565 74 I N -0.583 119.827 120.570 -0.265 0.000 2.657 74 I HA -0.099 4.071 4.170 -0.000 0.000 0.261 74 I C 0.765 176.662 176.117 -0.366 0.000 1.212 74 I CA 1.341 62.405 61.300 -0.392 0.000 1.453 74 I CB -0.080 37.565 38.000 -0.591 0.000 1.092 74 I HN 0.002 nan 8.210 nan 0.000 0.452 75 F N 1.367 121.226 119.950 -0.152 0.000 2.683 75 F HA 0.259 4.786 4.527 -0.000 0.000 0.306 75 F C 2.340 178.022 175.800 -0.196 0.000 1.102 75 F CA -0.484 57.395 58.000 -0.201 0.000 1.244 75 F CB -0.619 38.269 39.000 -0.186 0.000 1.029 75 F HN 0.117 nan 8.300 nan 0.000 0.545 76 S N -0.507 115.168 115.700 -0.042 0.000 2.440 76 S HA -0.153 4.317 4.470 -0.000 0.000 0.240 76 S C 2.244 176.704 174.600 -0.232 0.000 1.014 76 S CA 1.338 59.488 58.200 -0.084 0.000 0.980 76 S CB -0.923 62.233 63.200 -0.074 0.000 0.775 76 S HN 0.379 nan 8.310 nan 0.000 0.499 77 G N 0.783 109.310 108.800 -0.453 0.000 2.848 77 G HA2 0.197 4.157 3.960 -0.000 0.000 0.208 77 G HA3 0.197 4.157 3.960 -0.000 0.000 0.208 77 G C 1.150 175.507 174.900 -0.906 0.000 1.152 77 G CA 0.085 44.496 45.100 -1.149 0.000 0.789 77 G HN 0.532 nan 8.290 nan 0.000 0.531 78 L N -0.152 120.844 121.223 -0.379 0.000 2.395 78 L HA 0.122 4.462 4.340 -0.000 0.000 0.218 78 L C 0.529 177.349 176.870 -0.084 0.000 1.130 78 L CA 0.303 55.024 54.840 -0.199 0.000 0.826 78 L CB 0.174 42.169 42.059 -0.106 0.000 0.941 78 L HN 0.136 nan 8.230 nan 0.000 0.451 79 D N -1.694 118.667 120.400 -0.065 0.000 2.440 79 D HA 0.070 4.710 4.640 -0.000 0.000 0.239 79 D C 0.329 176.729 176.300 0.166 0.000 1.084 79 D CA -0.564 53.479 54.000 0.070 0.000 0.843 79 D CB 0.853 41.691 40.800 0.063 0.000 1.097 79 D HN -0.046 nan 8.370 nan 0.000 0.531 80 Y N 2.504 122.914 120.300 0.183 0.000 2.751 80 Y HA 0.043 4.593 4.550 -0.000 0.000 0.310 80 Y C 2.137 178.109 175.900 0.120 0.000 1.176 80 Y CA 0.771 58.992 58.100 0.200 0.000 1.360 80 Y CB -0.239 38.209 38.460 -0.019 0.000 0.999 80 Y HN 0.615 nan 8.280 nan 0.000 0.532 81 A N 0.018 122.960 122.820 0.203 0.000 2.016 81 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 81 A C 1.899 179.564 177.584 0.135 0.000 1.162 81 A CA 1.141 53.258 52.037 0.133 0.000 0.662 81 A CB -0.255 18.800 19.000 0.091 0.000 0.812 81 A HN 0.375 nan 8.150 nan 0.000 0.450 82 N N -0.892 117.916 118.700 0.180 0.000 2.461 82 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 82 N C -0.185 175.424 175.510 0.166 0.000 1.134 82 N CA -0.030 53.124 53.050 0.174 0.000 0.878 82 N CB -0.174 38.416 38.487 0.171 0.000 0.972 82 N HN 0.482 nan 8.380 nan 0.000 0.456 83 F N 4.324 124.186 119.950 -0.147 0.000 2.529 83 F HA 0.124 4.651 4.527 -0.000 0.000 0.365 83 F C -1.535 174.094 175.800 -0.285 0.000 1.102 83 F CA -1.775 55.843 58.000 -0.636 0.000 1.271 83 F CB 0.451 39.098 39.000 -0.588 0.000 1.120 83 F HN 0.004 nan 8.300 nan 0.000 0.579 84 P HA 0.007 nan 4.420 nan 0.000 0.270 84 P C -1.515 175.713 177.300 -0.119 0.000 1.223 84 P CA -0.298 62.608 63.100 -0.324 0.000 0.785 84 P CB 0.523 31.979 31.700 -0.406 0.000 0.923 85 K N 2.205 122.575 120.400 -0.050 0.000 2.171 85 K HA 0.242 4.562 4.320 -0.000 0.000 0.274 85 K C 0.189 176.790 176.600 0.002 0.000 1.110 85 K CA -0.534 55.759 56.287 0.009 0.000 0.952 85 K CB -0.133 32.370 32.500 0.005 0.000 1.309 85 K HN 0.328 nan 8.250 nan 0.000 0.414 86 I N 3.254 123.847 120.570 0.039 0.000 2.618 86 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 86 I C 1.067 177.201 176.117 0.029 0.000 1.146 86 I CA 0.373 61.693 61.300 0.034 0.000 1.425 86 I CB 0.010 38.065 38.000 0.091 0.000 1.383 86 I HN 0.558 nan 8.210 nan 0.000 0.562 87 T N 5.707 120.270 114.554 0.016 0.000 2.893 87 T HA 0.860 5.210 4.350 -0.000 0.000 0.291 87 T C -0.585 174.129 174.700 0.023 0.000 1.028 87 T CA -0.832 61.279 62.100 0.020 0.000 0.995 87 T CB 2.044 70.921 68.868 0.015 0.000 1.051 87 T HN 0.358 nan 8.240 nan 0.000 0.470 88 L N 2.250 123.490 121.223 0.028 0.000 2.359 88 L HA 0.784 5.124 4.340 -0.000 0.000 0.256 88 L C -0.787 176.105 176.870 0.037 0.000 1.026 88 L CA -1.577 53.285 54.840 0.037 0.000 0.828 88 L CB 2.278 44.360 42.059 0.038 0.000 1.406 88 L HN 0.851 nan 8.230 nan 0.000 0.413 89 I N -2.309 118.288 120.570 0.045 0.000 2.619 89 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 89 I C -0.439 175.704 176.117 0.043 0.000 1.100 89 I CA -0.693 60.631 61.300 0.039 0.000 1.043 89 I CB 2.089 40.111 38.000 0.038 0.000 1.239 89 I HN 0.624 nan 8.210 nan 0.000 0.420 90 E N 3.784 124.005 120.200 0.035 0.000 2.652 90 E HA -0.160 4.190 4.350 -0.000 0.000 0.255 90 E C 0.089 176.710 176.600 0.036 0.000 0.952 90 E CA 0.131 56.551 56.400 0.034 0.000 0.947 90 E CB 0.439 30.155 29.700 0.026 0.000 0.912 90 E HN 0.654 nan 8.360 nan 0.000 0.489 91 N N 4.476 123.201 118.700 0.041 0.000 3.127 91 N HA -0.052 4.688 4.740 -0.000 0.000 0.317 91 N C 0.175 175.700 175.510 0.025 0.000 1.242 91 N CA 0.393 53.466 53.050 0.038 0.000 1.203 91 N CB 0.130 38.644 38.487 0.044 0.000 1.462 91 N HN 0.384 nan 8.380 nan 0.000 0.546 92 K N 0.470 120.883 120.400 0.022 0.000 2.283 92 K HA -0.055 4.265 4.320 -0.000 0.000 0.202 92 K C 0.672 177.279 176.600 0.013 0.000 1.048 92 K CA 0.963 57.260 56.287 0.016 0.000 0.948 92 K CB 0.072 32.581 32.500 0.016 0.000 0.742 92 K HN 0.449 nan 8.250 nan 0.000 0.458 93 M N 0.710 120.318 119.600 0.013 0.000 2.633 93 M HA 0.078 4.558 4.480 -0.000 0.000 0.226 93 M C -0.429 175.874 176.300 0.004 0.000 1.137 93 M CA 0.284 55.589 55.300 0.008 0.000 1.020 93 M CB -0.280 32.325 32.600 0.008 0.000 1.675 93 M HN -0.222 nan 8.290 nan 0.000 0.500 94 K N 0.565 120.969 120.400 0.006 0.000 3.834 94 K HA -0.124 4.196 4.320 -0.000 0.000 0.276 94 K C -0.985 175.612 176.600 -0.005 0.000 0.850 94 K CA 0.231 56.520 56.287 0.003 0.000 0.704 94 K CB -1.852 30.649 32.500 0.001 0.000 1.644 94 K HN 0.245 nan 8.250 nan 0.000 0.440 95 V N 2.577 122.485 119.914 -0.009 0.000 2.381 95 V HA -0.013 4.107 4.120 -0.000 0.000 0.257 95 V C 1.347 177.420 176.094 -0.035 0.000 1.057 95 V CA 0.485 62.769 62.300 -0.027 0.000 1.013 95 V CB 0.637 32.433 31.823 -0.045 0.000 1.069 95 V HN 0.575 nan 8.190 nan 0.000 0.484 96 D N 2.307 122.688 120.400 -0.031 0.000 2.349 96 D HA 0.063 4.703 4.640 -0.000 0.000 0.214 96 D C 0.445 176.718 176.300 -0.045 0.000 1.063 96 D CA -0.150 53.831 54.000 -0.033 0.000 0.847 96 D CB 0.885 41.670 40.800 -0.025 0.000 0.933 96 D HN 0.422 nan 8.370 nan 0.000 0.513 97 E N 0.755 120.925 120.200 -0.049 0.000 2.239 97 E HA 0.346 4.696 4.350 -0.000 0.000 0.261 97 E C 0.577 177.138 176.600 -0.066 0.000 1.016 97 E CA -0.725 55.648 56.400 -0.046 0.000 0.882 97 E CB 1.816 31.500 29.700 -0.028 0.000 1.190 97 E HN 0.240 nan 8.360 nan 0.000 0.415 98 M N -0.854 118.732 119.600 -0.024 0.000 2.291 98 M HA 0.514 4.994 4.480 -0.000 0.000 0.324 98 M C -0.527 175.746 176.300 -0.044 0.000 1.148 98 M CA -0.720 54.574 55.300 -0.010 0.000 1.104 98 M CB 0.881 33.598 32.600 0.194 0.000 1.483 98 M HN -0.034 nan 8.290 nan 0.000 0.467 99 V N 1.304 121.146 119.914 -0.120 0.000 2.495 99 V HA 0.524 4.644 4.120 -0.000 0.000 0.298 99 V C -0.437 175.729 176.094 0.119 0.000 1.031 99 V CA -0.412 61.860 62.300 -0.047 0.000 0.871 99 V CB 1.993 33.721 31.823 -0.158 0.000 0.988 99 V HN 1.034 nan 8.190 nan 0.000 0.432 100 T N 4.001 118.639 114.554 0.141 0.000 2.841 100 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 100 T C -0.618 174.169 174.700 0.145 0.000 0.991 100 T CA -0.408 61.800 62.100 0.180 0.000 0.966 100 T CB 1.690 70.666 68.868 0.182 0.000 0.962 100 T HN 0.320 nan 8.240 nan 0.000 0.438 101 V N 5.335 125.338 119.914 0.149 0.000 2.384 101 V HA 0.589 4.709 4.120 -0.000 0.000 0.287 101 V C 0.215 176.368 176.094 0.098 0.000 1.020 101 V CA -0.897 61.468 62.300 0.109 0.000 0.850 101 V CB 1.050 32.933 31.823 0.100 0.000 0.987 101 V HN 0.831 nan 8.190 nan 0.000 0.436 102 R N 2.339 122.888 120.500 0.083 0.000 2.854 102 R HA 0.634 4.974 4.340 -0.000 0.000 0.271 102 R C -0.887 175.447 176.300 0.057 0.000 0.996 102 R CA -0.789 55.358 56.100 0.078 0.000 0.961 102 R CB 1.362 31.732 30.300 0.116 0.000 1.182 102 R HN 0.526 nan 8.270 nan 0.000 0.479 103 D N 0.902 121.328 120.400 0.043 0.000 2.723 103 D HA -0.138 4.502 4.640 -0.000 0.000 0.236 103 D C -0.404 175.903 176.300 0.012 0.000 1.138 103 D CA 0.932 54.944 54.000 0.020 0.000 0.676 103 D CB -0.852 39.958 40.800 0.017 0.000 1.069 103 D HN 0.515 nan 8.370 nan 0.000 0.430 104 I N 0.984 121.565 120.570 0.019 0.000 2.436 104 I HA -0.014 4.156 4.170 -0.000 0.000 0.289 104 I C 1.203 177.324 176.117 0.007 0.000 1.083 104 I CA 0.087 61.397 61.300 0.017 0.000 1.372 104 I CB 0.646 38.662 38.000 0.026 0.000 1.408 104 I HN -0.205 nan 8.210 nan 0.000 0.516 105 T N 8.073 122.626 114.554 -0.001 0.000 2.831 105 T HA 0.120 4.470 4.350 -0.000 0.000 0.291 105 T C -0.144 174.553 174.700 -0.004 0.000 0.981 105 T CA 0.265 62.361 62.100 -0.007 0.000 1.174 105 T CB 0.058 68.919 68.868 -0.012 0.000 0.929 105 T HN 0.347 nan 8.240 nan 0.000 0.532 106 L N 5.397 126.617 121.223 -0.005 0.000 2.388 106 L HA 0.464 4.804 4.340 -0.000 0.000 0.267 106 L C 0.181 177.042 176.870 -0.015 0.000 0.995 106 L CA -0.563 54.275 54.840 -0.004 0.000 0.864 106 L CB 1.108 43.171 42.059 0.006 0.000 1.216 106 L HN 0.701 nan 8.230 nan 0.000 0.430 107 T N 0.670 115.209 114.554 -0.025 0.000 2.795 107 T HA 0.717 5.067 4.350 -0.000 0.000 0.282 107 T C -0.248 174.422 174.700 -0.049 0.000 0.980 107 T CA -0.523 61.556 62.100 -0.036 0.000 1.012 107 T CB 1.843 70.684 68.868 -0.046 0.000 0.936 107 T HN 0.513 nan 8.240 nan 0.000 0.457 108 S N 1.239 116.904 115.700 -0.057 0.000 2.688 108 S HA 0.761 5.231 4.470 -0.000 0.000 0.275 108 S C -1.325 173.231 174.600 -0.074 0.000 1.175 108 S CA -0.735 57.425 58.200 -0.066 0.000 0.818 108 S CB 1.656 64.822 63.200 -0.056 0.000 1.157 108 S HN 0.936 nan 8.310 nan 0.000 0.482 109 T N 1.627 116.140 114.554 -0.068 0.000 2.848 109 T HA 0.420 4.770 4.350 -0.000 0.000 0.285 109 T C -0.140 174.530 174.700 -0.050 0.000 0.995 109 T CA -0.515 61.546 62.100 -0.066 0.000 0.970 109 T CB 0.414 69.222 68.868 -0.100 0.000 0.976 109 T HN 0.967 nan 8.240 nan 0.000 0.441 110 C N 3.450 122.758 119.300 0.013 0.000 2.566 110 C HA 0.337 4.797 4.460 -0.000 0.000 0.393 110 C C 1.734 176.790 174.990 0.110 0.000 1.309 110 C CA -0.621 58.455 59.018 0.097 0.000 1.801 110 C CB -1.036 26.836 27.740 0.220 0.000 2.493 110 C HN 1.080 nan 8.230 nan 0.000 0.575 111 E N 2.866 123.107 120.200 0.069 0.000 2.515 111 E HA -0.131 4.219 4.350 -0.000 0.000 0.201 111 E C 1.520 178.252 176.600 0.220 0.000 1.071 111 E CA 1.256 57.721 56.400 0.107 0.000 0.880 111 E CB -0.037 29.682 29.700 0.032 0.000 0.828 111 E HN 0.905 nan 8.360 nan 0.000 0.540 112 S N -0.041 115.770 115.700 0.186 0.000 2.456 112 S HA -0.015 4.455 4.470 -0.000 0.000 0.224 112 S C 1.453 175.952 174.600 -0.168 0.000 1.035 112 S CA 0.251 58.471 58.200 0.034 0.000 0.940 112 S CB -0.266 62.986 63.200 0.086 0.000 0.799 112 S HN 0.441 nan 8.310 nan 0.000 0.508 113 H N -1.007 118.199 119.070 0.228 0.000 3.398 113 H HA 0.315 4.871 4.556 -0.000 0.000 0.260 113 H C -0.716 174.822 175.328 0.349 0.000 1.189 113 H CA -0.429 55.749 56.048 0.217 0.000 1.145 113 H CB 0.359 30.218 29.762 0.161 0.000 1.599 113 H HN 0.270 nan 8.280 nan 0.000 0.615 114 F N 1.493 121.541 119.950 0.163 0.000 2.969 114 F HA -0.224 4.303 4.527 -0.000 0.000 0.273 114 F C -0.247 175.648 175.800 0.158 0.000 0.986 114 F CA 0.201 58.291 58.000 0.150 0.000 0.926 114 F CB -1.777 37.306 39.000 0.138 0.000 0.887 114 F HN -0.120 nan 8.300 nan 0.000 0.816 115 V N -0.627 119.438 119.914 0.252 0.000 3.001 115 V HA 0.471 4.591 4.120 -0.000 0.000 0.314 115 V C 0.573 176.732 176.094 0.109 0.000 1.099 115 V CA -0.995 61.412 62.300 0.178 0.000 0.989 115 V CB 2.336 34.279 31.823 0.200 0.000 1.040 115 V HN 0.182 nan 8.190 nan 0.000 0.434 116 T N 3.971 118.572 114.554 0.077 0.000 2.908 116 T HA 0.311 4.661 4.350 -0.000 0.000 0.301 116 T C -0.143 174.651 174.700 0.157 0.000 1.019 116 T CA 0.639 62.774 62.100 0.059 0.000 1.152 116 T CB -0.117 68.712 68.868 -0.064 0.000 0.966 116 T HN 0.371 nan 8.240 nan 0.000 0.540 117 I N 3.157 123.738 120.570 0.018 0.000 2.437 117 I HA 0.216 4.386 4.170 -0.000 0.000 0.279 117 I C -0.400 175.693 176.117 -0.040 0.000 1.028 117 I CA -0.698 60.531 61.300 -0.120 0.000 1.142 117 I CB 1.324 39.144 38.000 -0.299 0.000 1.266 117 I HN 0.571 nan 8.210 nan 0.000 0.461 118 D N 5.424 125.849 120.400 0.042 0.000 2.349 118 D HA 0.688 5.328 4.640 -0.000 0.000 0.232 118 D C -0.155 176.149 176.300 0.007 0.000 1.071 118 D CA -0.043 53.992 54.000 0.058 0.000 0.832 118 D CB 1.395 42.307 40.800 0.187 0.000 1.086 118 D HN 0.641 nan 8.370 nan 0.000 0.504 119 G N 2.009 110.806 108.800 -0.006 0.000 2.663 119 G HA2 0.541 4.501 3.960 -0.000 0.000 0.299 119 G HA3 0.541 4.501 3.960 -0.000 0.000 0.299 119 G C -1.375 173.521 174.900 -0.006 0.000 1.372 119 G CA -0.843 44.253 45.100 -0.007 0.000 0.781 119 G HN 0.294 nan 8.290 nan 0.000 0.491 120 K N -0.560 119.836 120.400 -0.006 0.000 2.259 120 K HA 0.842 5.162 4.320 -0.000 0.000 0.249 120 K C -0.331 176.274 176.600 0.008 0.000 0.942 120 K CA -0.265 56.020 56.287 -0.004 0.000 0.816 120 K CB 2.064 34.554 32.500 -0.017 0.000 1.155 120 K HN 0.868 nan 8.250 nan 0.000 0.428 121 A N 1.177 124.007 122.820 0.017 0.000 2.365 121 A HA 0.724 5.044 4.320 -0.000 0.000 0.318 121 A C -1.002 176.607 177.584 0.043 0.000 1.091 121 A CA -0.616 51.440 52.037 0.032 0.000 0.763 121 A CB 1.160 20.182 19.000 0.037 0.000 1.248 121 A HN 0.550 nan 8.150 nan 0.000 0.442 122 T N 1.756 116.349 114.554 0.064 0.000 2.815 122 T HA 0.534 4.884 4.350 -0.000 0.000 0.289 122 T C -0.688 174.115 174.700 0.171 0.000 1.000 122 T CA -0.267 61.888 62.100 0.092 0.000 0.958 122 T CB 0.945 69.832 68.868 0.031 0.000 0.944 122 T HN 0.472 nan 8.240 nan 0.000 0.442 123 V N 2.485 122.486 119.914 0.145 0.000 2.628 123 V HA 0.953 5.073 4.120 -0.000 0.000 0.306 123 V C -0.090 176.108 176.094 0.174 0.000 1.045 123 V CA -0.685 61.684 62.300 0.115 0.000 0.905 123 V CB 1.649 33.501 31.823 0.047 0.000 0.997 123 V HN 1.085 nan 8.190 nan 0.000 0.436 124 A N 4.024 126.906 122.820 0.103 0.000 2.587 124 A HA 1.030 5.350 4.320 -0.000 0.000 0.293 124 A C -1.584 176.050 177.584 0.084 0.000 1.087 124 A CA -0.569 51.571 52.037 0.172 0.000 0.692 124 A CB 2.157 21.334 19.000 0.295 0.000 1.291 124 A HN 1.593 nan 8.150 nan 0.000 0.407 125 Y N -1.642 118.680 120.300 0.036 0.000 2.641 125 Y HA 0.709 5.259 4.550 -0.000 0.000 0.333 125 Y C -1.730 174.322 175.900 0.253 0.000 1.174 125 Y CA -1.639 56.531 58.100 0.116 0.000 1.057 125 Y CB 0.585 39.066 38.460 0.035 0.000 1.322 125 Y HN 0.517 nan 8.280 nan 0.000 0.457 126 I N 3.760 124.464 120.570 0.224 0.000 2.337 126 I HA 0.399 4.569 4.170 -0.000 0.000 0.285 126 I C -2.464 173.646 176.117 -0.010 0.000 1.041 126 I CA -2.016 59.281 61.300 -0.005 0.000 1.199 126 I CB 1.205 39.229 38.000 0.041 0.000 1.370 126 I HN 0.349 nan 8.210 nan 0.000 0.470 127 P HA -0.015 nan 4.420 nan 0.000 0.266 127 P C 0.050 177.391 177.300 0.068 0.000 1.193 127 P CA 0.179 63.295 63.100 0.026 0.000 0.770 127 P CB 1.177 32.837 31.700 -0.067 0.000 0.836 128 K N 1.743 122.210 120.400 0.113 0.000 2.557 128 K HA 0.094 4.414 4.320 -0.000 0.000 0.246 128 K C 0.428 177.063 176.600 0.058 0.000 1.206 128 K CA 0.101 56.431 56.287 0.072 0.000 0.820 128 K CB 0.175 32.722 32.500 0.077 0.000 1.588 128 K HN 0.205 nan 8.250 nan 0.000 0.409 129 D N 0.655 121.093 120.400 0.063 0.000 2.398 129 D HA 0.113 4.753 4.640 -0.000 0.000 0.210 129 D C -0.623 175.711 176.300 0.056 0.000 1.094 129 D CA 0.257 54.286 54.000 0.049 0.000 0.839 129 D CB 1.192 42.015 40.800 0.039 0.000 0.963 129 D HN 0.274 nan 8.370 nan 0.000 0.506 130 S N -0.999 114.749 115.700 0.080 0.000 2.558 130 S HA 0.419 4.889 4.470 -0.000 0.000 0.277 130 S C -0.971 173.711 174.600 0.138 0.000 1.143 130 S CA -0.897 57.355 58.200 0.086 0.000 0.865 130 S CB 2.020 65.260 63.200 0.067 0.000 1.102 130 S HN -0.192 nan 8.310 nan 0.000 0.454 131 V N 3.022 123.014 119.914 0.129 0.000 2.398 131 V HA 0.495 4.615 4.120 -0.000 0.000 0.286 131 V C 0.295 176.477 176.094 0.147 0.000 1.026 131 V CA -0.723 61.690 62.300 0.190 0.000 0.868 131 V CB 1.279 33.183 31.823 0.136 0.000 0.982 131 V HN 0.935 nan 8.190 nan 0.000 0.443 132 I N 3.169 123.833 120.570 0.156 0.000 2.764 132 I HA 0.589 4.759 4.170 -0.000 0.000 0.294 132 I C 1.056 177.214 176.117 0.068 0.000 1.045 132 I CA -0.028 61.305 61.300 0.055 0.000 1.340 132 I CB 1.191 39.155 38.000 -0.060 0.000 1.436 132 I HN 0.731 nan 8.210 nan 0.000 0.567 133 G N 5.447 114.267 108.800 0.035 0.000 2.406 133 G HA2 0.238 4.198 3.960 -0.000 0.000 0.251 133 G HA3 0.238 4.198 3.960 -0.000 0.000 0.251 133 G C 0.700 175.618 174.900 0.030 0.000 1.271 133 G CA -0.459 44.661 45.100 0.034 0.000 0.859 133 G HN 0.788 nan 8.290 nan 0.000 0.540 134 L N 2.157 123.407 121.223 0.046 0.000 1.956 134 L HA -0.251 4.089 4.340 -0.000 0.000 0.216 134 L C 3.337 180.218 176.870 0.019 0.000 1.073 134 L CA 2.223 57.090 54.840 0.046 0.000 0.762 134 L CB -0.623 41.467 42.059 0.050 0.000 0.889 134 L HN 0.745 nan 8.230 nan 0.000 0.433 135 S N -0.482 115.224 115.700 0.010 0.000 2.413 135 S HA -0.243 4.227 4.470 -0.000 0.000 0.237 135 S C 1.877 176.463 174.600 -0.024 0.000 1.044 135 S CA 1.257 59.454 58.200 -0.005 0.000 1.024 135 S CB -0.443 62.753 63.200 -0.008 0.000 0.829 135 S HN 0.316 nan 8.310 nan 0.000 0.475 136 K N 1.577 121.959 120.400 -0.030 0.000 2.097 136 K HA 0.096 4.416 4.320 -0.000 0.000 0.206 136 K C 2.112 178.675 176.600 -0.063 0.000 1.049 136 K CA 1.293 57.544 56.287 -0.060 0.000 0.933 136 K CB -0.866 31.603 32.500 -0.052 0.000 0.717 136 K HN 0.530 nan 8.250 nan 0.000 0.442 137 I N 1.756 122.302 120.570 -0.040 0.000 2.179 137 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 137 I C 2.122 178.233 176.117 -0.010 0.000 1.088 137 I CA 1.166 62.447 61.300 -0.032 0.000 1.357 137 I CB -0.432 37.558 38.000 -0.016 0.000 1.051 137 I HN 0.242 nan 8.210 nan 0.000 0.409 138 N N 0.977 119.673 118.700 -0.006 0.000 2.043 138 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 138 N C 1.970 177.473 175.510 -0.013 0.000 1.037 138 N CA 1.407 54.457 53.050 -0.001 0.000 0.851 138 N CB -0.239 38.247 38.487 -0.002 0.000 1.027 138 N HN 0.420 nan 8.380 nan 0.000 0.422 139 R N 0.961 121.436 120.500 -0.042 0.000 2.083 139 R HA -0.054 4.286 4.340 -0.000 0.000 0.237 139 R C 2.434 178.682 176.300 -0.086 0.000 1.137 139 R CA 0.970 57.025 56.100 -0.075 0.000 0.951 139 R CB -0.646 29.581 30.300 -0.121 0.000 0.851 139 R HN 0.273 nan 8.270 nan 0.000 0.434 140 I N 0.849 121.354 120.570 -0.108 0.000 2.118 140 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 140 I C 2.488 178.711 176.117 0.177 0.000 1.070 140 I CA 1.468 62.735 61.300 -0.055 0.000 1.327 140 I CB -0.506 37.507 38.000 0.022 0.000 1.034 140 I HN -0.029 nan 8.210 nan 0.000 0.405 141 V N 0.309 120.302 119.914 0.133 0.000 2.282 141 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 141 V C 2.477 178.659 176.094 0.147 0.000 1.057 141 V CA 1.829 64.222 62.300 0.156 0.000 1.032 141 V CB -0.747 31.122 31.823 0.076 0.000 0.645 141 V HN 0.486 nan 8.190 nan 0.000 0.447 142 Q N -1.381 118.461 119.800 0.071 0.000 2.230 142 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 142 Q C 2.010 178.006 176.000 -0.006 0.000 0.963 142 Q CA 1.337 57.155 55.803 0.024 0.000 0.866 142 Q CB -0.415 28.318 28.738 -0.008 0.000 0.931 142 Q HN 0.707 nan 8.270 nan 0.000 0.452 143 F N 0.658 120.503 119.950 -0.176 0.000 2.046 143 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 143 F C 1.698 177.294 175.800 -0.339 0.000 1.123 143 F CA 1.531 59.318 58.000 -0.354 0.000 1.199 143 F CB -0.506 38.106 39.000 -0.646 0.000 0.972 143 F HN -0.036 nan 8.300 nan 0.000 0.474 144 F N 0.476 120.407 119.950 -0.031 0.000 2.365 144 F HA -0.000 4.527 4.527 -0.000 0.000 0.300 144 F C 2.487 178.211 175.800 -0.125 0.000 1.090 144 F CA 0.873 58.811 58.000 -0.103 0.000 1.408 144 F CB -1.342 37.714 39.000 0.094 0.000 1.060 144 F HN 0.104 nan 8.300 nan 0.000 0.534 145 A N -0.884 121.969 122.820 0.055 0.000 1.969 145 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 145 A C 1.456 179.001 177.584 -0.065 0.000 1.169 145 A CA 0.762 52.803 52.037 0.006 0.000 0.635 145 A CB -0.415 18.588 19.000 0.006 0.000 0.810 145 A HN 0.149 nan 8.150 nan 0.000 0.445 146 Q N 1.086 120.797 119.800 -0.149 0.000 3.184 146 Q HA 0.303 4.643 4.340 -0.000 0.000 0.288 146 Q C -0.649 175.272 176.000 -0.131 0.000 1.412 146 Q CA 0.497 56.204 55.803 -0.160 0.000 0.991 146 Q CB -0.460 28.138 28.738 -0.232 0.000 1.688 146 Q HN 0.587 nan 8.270 nan 0.000 0.554 147 R N 0.221 120.705 120.500 -0.027 0.000 2.664 147 R HA 0.373 4.713 4.340 -0.000 0.000 0.266 147 R C -2.955 173.294 176.300 -0.086 0.000 1.046 147 R CA -1.984 54.082 56.100 -0.057 0.000 0.885 147 R CB 1.345 31.572 30.300 -0.122 0.000 1.254 147 R HN 0.016 nan 8.270 nan 0.000 0.465 148 P HA 0.075 nan 4.420 nan 0.000 0.276 148 P C -0.879 176.338 177.300 -0.138 0.000 1.253 148 P CA -0.013 62.885 63.100 -0.337 0.000 0.766 148 P CB 0.782 32.129 31.700 -0.589 0.000 0.845 149 Q N 1.503 121.267 119.800 -0.059 0.000 2.378 149 Q HA 0.598 4.938 4.340 -0.000 0.000 0.276 149 Q C -0.893 175.135 176.000 0.047 0.000 1.083 149 Q CA -0.940 54.862 55.803 -0.001 0.000 0.856 149 Q CB 2.403 31.148 28.738 0.012 0.000 1.383 149 Q HN 0.102 nan 8.270 nan 0.000 0.458 150 V N 1.601 121.551 119.914 0.059 0.000 2.443 150 V HA 0.159 4.279 4.120 -0.000 0.000 0.293 150 V C 1.194 177.341 176.094 0.088 0.000 1.021 150 V CA -0.465 61.886 62.300 0.085 0.000 0.848 150 V CB 1.446 33.303 31.823 0.055 0.000 0.998 150 V HN 0.785 nan 8.190 nan 0.000 0.424 151 Q N 2.422 122.308 119.800 0.143 0.000 2.112 151 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 151 Q C 1.626 177.668 176.000 0.070 0.000 0.987 151 Q CA 2.511 58.390 55.803 0.126 0.000 0.858 151 Q CB 0.277 29.146 28.738 0.218 0.000 0.905 151 Q HN 0.900 nan 8.270 nan 0.000 0.420 152 E N -0.094 120.138 120.200 0.053 0.000 2.118 152 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 152 E C 1.858 178.468 176.600 0.016 0.000 0.992 152 E CA 1.254 57.671 56.400 0.029 0.000 0.804 152 E CB -0.178 29.534 29.700 0.019 0.000 0.741 152 E HN 0.245 nan 8.360 nan 0.000 0.458 153 R N 0.305 120.817 120.500 0.020 0.000 2.075 153 R HA -0.068 4.272 4.340 -0.000 0.000 0.226 153 R C 2.202 178.498 176.300 -0.006 0.000 1.114 153 R CA 0.737 56.841 56.100 0.008 0.000 0.972 153 R CB -0.264 30.048 30.300 0.020 0.000 0.869 153 R HN 0.232 nan 8.270 nan 0.000 0.437 154 L N 1.325 122.557 121.223 0.015 0.000 2.013 154 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 154 L C 1.863 178.711 176.870 -0.036 0.000 1.073 154 L CA 2.306 57.154 54.840 0.013 0.000 0.753 154 L CB -1.085 41.002 42.059 0.047 0.000 0.890 154 L HN 0.155 nan 8.230 nan 0.000 0.432 155 T N -0.320 114.225 114.554 -0.016 0.000 2.699 155 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 155 T C 1.828 176.486 174.700 -0.070 0.000 1.036 155 T CA 1.675 63.758 62.100 -0.027 0.000 1.147 155 T CB -0.298 68.569 68.868 -0.002 0.000 0.862 155 T HN 0.452 nan 8.240 nan 0.000 0.446 156 Q N 1.146 120.905 119.800 -0.068 0.000 2.084 156 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 156 Q C 2.506 178.417 176.000 -0.148 0.000 0.978 156 Q CA 1.398 57.150 55.803 -0.085 0.000 0.844 156 Q CB -0.391 28.312 28.738 -0.057 0.000 0.898 156 Q HN 0.693 nan 8.270 nan 0.000 0.426 157 Q N 0.013 119.682 119.800 -0.218 0.000 2.050 157 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 157 Q C 2.224 177.874 176.000 -0.584 0.000 0.980 157 Q CA 0.930 56.464 55.803 -0.449 0.000 0.840 157 Q CB -0.115 28.251 28.738 -0.620 0.000 0.898 157 Q HN 0.326 nan 8.270 nan 0.000 0.424 158 I N 0.820 121.136 120.570 -0.424 0.000 2.118 158 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 158 I C 2.413 178.433 176.117 -0.162 0.000 1.070 158 I CA 1.014 62.172 61.300 -0.236 0.000 1.327 158 I CB -1.198 36.753 38.000 -0.082 0.000 1.034 158 I HN 0.268 nan 8.210 nan 0.000 0.405 159 L N 1.460 122.597 121.223 -0.145 0.000 1.933 159 L HA -0.244 4.096 4.340 -0.000 0.000 0.220 159 L C 2.503 179.312 176.870 -0.101 0.000 1.078 159 L CA 2.043 56.811 54.840 -0.119 0.000 0.773 159 L CB -0.965 41.029 42.059 -0.109 0.000 0.890 159 L HN 0.058 nan 8.230 nan 0.000 0.434 160 I N 0.337 120.845 120.570 -0.103 0.000 2.113 160 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 160 I C 2.772 178.863 176.117 -0.045 0.000 1.064 160 I CA 1.879 63.136 61.300 -0.072 0.000 1.320 160 I CB -2.252 35.703 38.000 -0.075 0.000 1.028 160 I HN 0.475 nan 8.210 nan 0.000 0.406 161 A N 0.874 123.658 122.820 -0.060 0.000 1.873 161 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 161 A C 2.469 180.099 177.584 0.077 0.000 1.193 161 A CA 1.881 53.964 52.037 0.077 0.000 0.629 161 A CB -1.024 18.080 19.000 0.174 0.000 0.826 161 A HN 0.447 nan 8.150 nan 0.000 0.447 162 L N -0.820 120.409 121.223 0.010 0.000 2.046 162 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 162 L C 2.977 179.820 176.870 -0.045 0.000 1.077 162 L CA 1.631 56.450 54.840 -0.036 0.000 0.747 162 L CB -0.658 41.343 42.059 -0.097 0.000 0.896 162 L HN 0.506 nan 8.230 nan 0.000 0.432 163 Q N -0.646 119.133 119.800 -0.035 0.000 2.112 163 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 163 Q C 2.151 178.150 176.000 -0.000 0.000 0.987 163 Q CA 2.141 57.935 55.803 -0.014 0.000 0.858 163 Q CB -0.535 28.195 28.738 -0.013 0.000 0.905 163 Q HN 0.529 nan 8.270 nan 0.000 0.420 164 T N 1.914 116.470 114.554 0.003 0.000 2.643 164 T HA -0.134 4.216 4.350 -0.000 0.000 0.264 164 T C 2.010 176.719 174.700 0.015 0.000 1.045 164 T CA 1.068 63.173 62.100 0.009 0.000 1.155 164 T CB -0.374 68.501 68.868 0.012 0.000 0.863 164 T HN 0.154 nan 8.240 nan 0.000 0.420 165 L N 0.283 121.524 121.223 0.030 0.000 2.042 165 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 165 L C 2.463 179.339 176.870 0.011 0.000 1.076 165 L CA 1.215 56.075 54.840 0.034 0.000 0.749 165 L CB -0.504 41.595 42.059 0.066 0.000 0.893 165 L HN 0.240 nan 8.230 nan 0.000 0.432 166 L N -0.608 120.607 121.223 -0.014 0.000 2.395 166 L HA 0.049 4.389 4.340 -0.000 0.000 0.218 166 L C 1.356 178.249 176.870 0.038 0.000 1.130 166 L CA 0.561 55.396 54.840 -0.009 0.000 0.826 166 L CB -0.548 41.467 42.059 -0.074 0.000 0.941 166 L HN 0.502 nan 8.230 nan 0.000 0.451 167 G N 0.897 109.714 108.800 0.029 0.000 2.246 167 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.273 167 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.273 167 G C 0.036 174.965 174.900 0.049 0.000 1.055 167 G CA 0.464 45.584 45.100 0.034 0.000 0.851 167 G HN 0.321 nan 8.290 nan 0.000 0.500 168 T N -0.934 113.654 114.554 0.056 0.000 2.889 168 T HA 0.448 4.798 4.350 -0.000 0.000 0.315 168 T C 0.535 175.277 174.700 0.070 0.000 1.291 168 T CA -0.685 61.461 62.100 0.076 0.000 1.028 168 T CB 1.420 70.365 68.868 0.128 0.000 1.235 168 T HN 0.025 nan 8.240 nan 0.000 0.491 169 N N 1.127 119.869 118.700 0.070 0.000 2.299 169 N HA 0.012 4.752 4.740 -0.000 0.000 0.187 169 N C -0.127 175.455 175.510 0.119 0.000 1.099 169 N CA 0.076 53.164 53.050 0.064 0.000 0.867 169 N CB 0.232 38.745 38.487 0.043 0.000 0.974 169 N HN 0.429 nan 8.380 nan 0.000 0.477 170 N N 1.575 120.379 118.700 0.174 0.000 3.050 170 N HA 0.097 4.837 4.740 -0.000 0.000 0.289 170 N C -0.696 175.087 175.510 0.454 0.000 1.209 170 N CA 0.249 53.504 53.050 0.341 0.000 1.154 170 N CB 0.725 39.351 38.487 0.230 0.000 1.444 170 N HN -0.097 nan 8.380 nan 0.000 0.529 171 V N 0.065 120.080 119.914 0.169 0.000 2.841 171 V HA 0.785 4.905 4.120 -0.000 0.000 0.310 171 V C -0.531 175.177 176.094 -0.643 0.000 1.090 171 V CA -1.054 61.123 62.300 -0.206 0.000 0.930 171 V CB 2.119 33.885 31.823 -0.096 0.000 1.014 171 V HN 0.424 nan 8.190 nan 0.000 0.425 172 A N 3.268 125.454 122.820 -1.056 0.000 2.414 172 A HA 0.952 5.272 4.320 -0.000 0.000 0.306 172 A C -1.431 175.797 177.584 -0.594 0.000 1.054 172 A CA -0.599 50.754 52.037 -1.140 0.000 0.724 172 A CB 2.064 19.615 19.000 -2.415 0.000 1.267 172 A HN 0.778 nan 8.150 nan 0.000 0.418 173 V N 1.158 120.888 119.914 -0.307 0.000 2.623 173 V HA 0.708 4.828 4.120 -0.000 0.000 0.304 173 V C -0.185 175.954 176.094 0.075 0.000 1.054 173 V CA -0.403 61.864 62.300 -0.054 0.000 0.882 173 V CB 1.806 33.588 31.823 -0.068 0.000 1.002 173 V HN 0.961 nan 8.190 nan 0.000 0.424 174 S N 5.347 121.151 115.700 0.172 0.000 2.557 174 S HA 0.818 5.288 4.470 -0.000 0.000 0.291 174 S C -1.097 173.551 174.600 0.079 0.000 1.116 174 S CA -0.453 57.835 58.200 0.146 0.000 0.992 174 S CB 1.029 64.346 63.200 0.194 0.000 1.028 174 S HN 0.562 nan 8.310 nan 0.000 0.484 175 I N 3.175 123.779 120.570 0.055 0.000 2.465 175 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 175 I C -1.146 174.993 176.117 0.035 0.000 1.014 175 I CA -0.720 60.604 61.300 0.041 0.000 1.093 175 I CB 2.199 40.225 38.000 0.044 0.000 1.267 175 I HN 0.549 nan 8.210 nan 0.000 0.431 176 D N 5.067 125.481 120.400 0.023 0.000 2.492 176 D HA 0.758 5.398 4.640 -0.000 0.000 0.248 176 D C -1.079 175.235 176.300 0.023 0.000 1.101 176 D CA -0.089 53.922 54.000 0.018 0.000 0.840 176 D CB 1.690 42.487 40.800 -0.004 0.000 1.209 176 D HN 0.697 nan 8.370 nan 0.000 0.524 177 A N 2.451 125.299 122.820 0.048 0.000 2.587 177 A HA 0.667 4.987 4.320 -0.000 0.000 0.293 177 A C -1.478 176.149 177.584 0.070 0.000 1.087 177 A CA -0.677 51.384 52.037 0.041 0.000 0.692 177 A CB 1.666 20.677 19.000 0.018 0.000 1.291 177 A HN 0.358 nan 8.150 nan 0.000 0.407 178 V N 2.590 122.499 119.914 -0.009 0.000 2.398 178 V HA 0.342 4.462 4.120 -0.000 0.000 0.286 178 V C -0.452 175.568 176.094 -0.123 0.000 1.026 178 V CA -0.370 61.882 62.300 -0.082 0.000 0.868 178 V CB 1.133 32.820 31.823 -0.228 0.000 0.982 178 V HN 0.849 nan 8.190 nan 0.000 0.443 179 H N 5.036 123.990 119.070 -0.194 0.000 2.519 179 H HA 0.218 4.774 4.556 -0.000 0.000 0.316 179 H C -0.317 174.891 175.328 -0.200 0.000 1.065 179 H CA -0.176 55.803 56.048 -0.114 0.000 1.264 179 H CB 1.382 31.116 29.762 -0.047 0.000 1.413 179 H HN 0.667 nan 8.280 nan 0.000 0.465 180 Y N 0.964 121.297 120.300 0.055 0.000 2.583 180 Y HA -0.132 4.418 4.550 -0.000 0.000 0.293 180 Y C 2.506 178.410 175.900 0.005 0.000 1.157 180 Y CA 0.344 58.459 58.100 0.026 0.000 1.315 180 Y CB 0.018 38.484 38.460 0.010 0.000 1.021 180 Y HN 0.666 nan 8.280 nan 0.000 0.536 181 C N -3.133 116.230 119.300 0.106 0.000 2.522 181 C HA 0.148 4.608 4.460 -0.000 0.000 0.271 181 C C 1.781 176.703 174.990 -0.113 0.000 1.425 181 C CA -0.072 58.903 59.018 -0.072 0.000 1.751 181 C CB -1.409 26.268 27.740 -0.104 0.000 1.775 181 C HN 0.261 nan 8.230 nan 0.000 0.557 182 V N 0.373 120.267 119.914 -0.033 0.000 3.307 182 V HA 0.099 4.219 4.120 -0.000 0.000 0.244 182 V C 2.596 178.660 176.094 -0.050 0.000 1.196 182 V CA 1.339 63.607 62.300 -0.053 0.000 1.132 182 V CB -0.343 31.448 31.823 -0.053 0.000 0.875 182 V HN 0.538 nan 8.190 nan 0.000 0.468 183 K N 0.863 121.227 120.400 -0.059 0.000 2.214 183 K HA 0.185 4.505 4.320 -0.000 0.000 0.201 183 K C 2.028 178.659 176.600 0.051 0.000 1.049 183 K CA 1.060 57.317 56.287 -0.051 0.000 0.978 183 K CB 0.051 32.430 32.500 -0.201 0.000 0.842 183 K HN 0.325 nan 8.250 nan 0.000 0.474 184 A N 1.789 124.692 122.820 0.137 0.000 2.067 184 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 184 A C 1.001 178.628 177.584 0.072 0.000 1.156 184 A CA 0.568 52.698 52.037 0.155 0.000 0.683 184 A CB -0.097 19.032 19.000 0.215 0.000 0.808 184 A HN 0.388 nan 8.150 nan 0.000 0.455 185 R N -3.294 117.226 120.500 0.034 0.000 2.741 185 R HA 0.486 4.826 4.340 -0.000 0.000 0.274 185 R C 0.455 176.744 176.300 -0.019 0.000 1.029 185 R CA 0.471 56.578 56.100 0.011 0.000 0.880 185 R CB -0.371 29.939 30.300 0.016 0.000 1.264 185 R HN 1.359 nan 8.270 nan 0.000 0.465 186 G N 1.395 110.190 108.800 -0.009 0.000 2.552 186 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 186 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 186 G C 0.704 175.600 174.900 -0.007 0.000 1.174 186 G CA 0.410 45.503 45.100 -0.012 0.000 0.955 186 G HN 0.736 nan 8.290 nan 0.000 0.546 187 I N 2.466 123.028 120.570 -0.014 0.000 2.454 187 I HA 0.110 4.280 4.170 -0.000 0.000 0.254 187 I C 1.654 177.765 176.117 -0.010 0.000 1.156 187 I CA 1.944 63.237 61.300 -0.011 0.000 1.433 187 I CB -0.614 37.376 38.000 -0.017 0.000 1.082 187 I HN 0.604 nan 8.210 nan 0.000 0.432 188 R N 1.236 121.729 120.500 -0.012 0.000 3.267 188 R HA -0.194 4.146 4.340 -0.000 0.000 0.254 188 R C -0.292 176.001 176.300 -0.011 0.000 0.993 188 R CA 0.701 56.798 56.100 -0.005 0.000 0.670 188 R CB -2.411 27.892 30.300 0.006 0.000 1.125 188 R HN 0.442 nan 8.270 nan 0.000 0.434 189 D N 0.104 120.490 120.400 -0.024 0.000 2.365 189 D HA 0.284 4.924 4.640 -0.000 0.000 0.237 189 D C 1.020 177.298 176.300 -0.037 0.000 1.190 189 D CA 0.582 54.565 54.000 -0.029 0.000 0.867 189 D CB 1.067 41.844 40.800 -0.037 0.000 1.050 189 D HN 0.391 nan 8.370 nan 0.000 0.491 190 A N 2.908 125.714 122.820 -0.024 0.000 2.067 190 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 190 A C 1.898 179.462 177.584 -0.033 0.000 1.156 190 A CA 1.577 53.600 52.037 -0.023 0.000 0.683 190 A CB -0.129 18.870 19.000 -0.002 0.000 0.808 190 A HN 0.628 nan 8.150 nan 0.000 0.455 191 T N -2.451 112.085 114.554 -0.029 0.000 3.015 191 T HA 0.131 4.481 4.350 -0.000 0.000 0.250 191 T C 1.188 175.868 174.700 -0.033 0.000 1.057 191 T CA 0.686 62.770 62.100 -0.026 0.000 1.066 191 T CB -0.738 68.121 68.868 -0.015 0.000 0.959 191 T HN 0.541 nan 8.240 nan 0.000 0.488 192 S N 1.385 117.060 115.700 -0.041 0.000 2.576 192 S HA 0.635 5.105 4.470 -0.000 0.000 0.272 192 S C -0.050 174.522 174.600 -0.046 0.000 1.352 192 S CA -0.358 57.817 58.200 -0.042 0.000 1.021 192 S CB 0.683 63.856 63.200 -0.046 0.000 0.887 192 S HN 1.090 nan 8.310 nan 0.000 0.542 193 A N 1.258 124.058 122.820 -0.033 0.000 2.574 193 A HA 0.681 5.001 4.320 -0.000 0.000 0.297 193 A C -0.394 177.182 177.584 -0.013 0.000 1.062 193 A CA -0.849 51.178 52.037 -0.017 0.000 0.686 193 A CB 1.482 20.474 19.000 -0.013 0.000 1.285 193 A HN 0.816 nan 8.150 nan 0.000 0.403 194 T N 1.894 116.455 114.554 0.010 0.000 2.823 194 T HA 0.686 5.036 4.350 -0.000 0.000 0.279 194 T C -0.399 174.315 174.700 0.023 0.000 0.998 194 T CA -0.135 61.961 62.100 -0.006 0.000 0.994 194 T CB 1.370 70.203 68.868 -0.058 0.000 0.960 194 T HN 0.635 nan 8.240 nan 0.000 0.448 195 T N 2.852 117.412 114.554 0.010 0.000 2.812 195 T HA 0.657 5.007 4.350 -0.000 0.000 0.282 195 T C -0.058 174.656 174.700 0.023 0.000 0.990 195 T CA -0.884 61.226 62.100 0.018 0.000 0.960 195 T CB 1.248 70.119 68.868 0.005 0.000 0.948 195 T HN 0.738 nan 8.240 nan 0.000 0.438 196 T N -0.399 114.177 114.554 0.036 0.000 2.876 196 T HA 0.828 5.178 4.350 -0.000 0.000 0.289 196 T C -0.317 174.413 174.700 0.050 0.000 1.014 196 T CA -0.909 61.213 62.100 0.038 0.000 0.986 196 T CB 1.860 70.751 68.868 0.038 0.000 1.021 196 T HN 0.665 nan 8.240 nan 0.000 0.458 197 T N -0.896 113.690 114.554 0.055 0.000 2.912 197 T HA 0.697 5.047 4.350 -0.000 0.000 0.299 197 T C -0.934 173.790 174.700 0.039 0.000 1.052 197 T CA -0.741 61.405 62.100 0.077 0.000 0.996 197 T CB 1.762 70.717 68.868 0.145 0.000 1.070 197 T HN 0.580 nan 8.240 nan 0.000 0.465 198 S N 2.763 118.465 115.700 0.003 0.000 2.733 198 S HA 0.518 4.988 4.470 -0.000 0.000 0.307 198 S C -0.470 174.074 174.600 -0.095 0.000 1.127 198 S CA -0.748 57.431 58.200 -0.035 0.000 1.097 198 S CB 0.260 63.431 63.200 -0.047 0.000 1.003 198 S HN 0.671 nan 8.310 nan 0.000 0.477 199 L N 2.666 123.850 121.223 -0.064 0.000 2.307 199 L HA 0.850 5.190 4.340 -0.000 0.000 0.282 199 L C 0.737 177.590 176.870 -0.028 0.000 1.051 199 L CA -0.537 54.252 54.840 -0.085 0.000 0.804 199 L CB 1.438 43.500 42.059 0.006 0.000 1.197 199 L HN 0.696 nan 8.230 nan 0.000 0.431 200 G N 0.231 109.027 108.800 -0.007 0.000 2.642 200 G HA2 0.607 4.567 3.960 -0.000 0.000 0.293 200 G HA3 0.607 4.567 3.960 -0.000 0.000 0.293 200 G C -0.047 174.929 174.900 0.127 0.000 1.341 200 G CA -0.087 45.035 45.100 0.037 0.000 0.916 200 G HN 0.920 nan 8.290 nan 0.000 0.474 201 G N -0.438 108.411 108.800 0.081 0.000 2.596 201 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.295 201 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.295 201 G C 1.368 176.294 174.900 0.043 0.000 1.240 201 G CA 0.588 45.732 45.100 0.074 0.000 0.985 201 G HN 1.172 nan 8.290 nan 0.000 0.555 202 L N -0.312 120.898 121.223 -0.022 0.000 2.131 202 L HA 0.002 4.341 4.340 -0.000 0.000 0.210 202 L C 2.872 179.628 176.870 -0.191 0.000 1.092 202 L CA 1.632 56.380 54.840 -0.154 0.000 0.759 202 L CB -0.476 41.414 42.059 -0.281 0.000 0.903 202 L HN 0.430 nan 8.230 nan 0.000 0.435 203 F N 0.021 119.934 119.950 -0.061 0.000 2.408 203 F HA -0.177 4.349 4.527 -0.000 0.000 0.300 203 F C 2.482 178.247 175.800 -0.057 0.000 1.090 203 F CA 1.223 59.172 58.000 -0.085 0.000 1.427 203 F CB -0.266 38.606 39.000 -0.213 0.000 1.070 203 F HN 0.028 nan 8.300 nan 0.000 0.549 204 K N -0.081 120.379 120.400 0.100 0.000 2.216 204 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 204 K C 2.391 179.000 176.600 0.015 0.000 1.041 204 K CA 0.926 57.247 56.287 0.057 0.000 0.966 204 K CB -0.140 32.386 32.500 0.044 0.000 0.955 204 K HN 0.156 nan 8.250 nan 0.000 0.468 205 S N 0.433 116.131 115.700 -0.005 0.000 2.335 205 S HA -0.082 4.388 4.470 -0.000 0.000 0.216 205 S C 1.281 175.851 174.600 -0.050 0.000 1.032 205 S CA 0.821 59.006 58.200 -0.024 0.000 1.000 205 S CB -0.668 62.517 63.200 -0.024 0.000 0.928 205 S HN 0.191 nan 8.310 nan 0.000 0.434 206 S N 1.531 117.187 115.700 -0.074 0.000 2.506 206 S HA 0.120 4.590 4.470 -0.000 0.000 0.291 206 S C 0.960 175.488 174.600 -0.120 0.000 1.230 206 S CA -0.331 57.810 58.200 -0.097 0.000 1.107 206 S CB 0.652 63.779 63.200 -0.121 0.000 0.942 206 S HN 0.514 nan 8.310 nan 0.000 0.502 207 Q N 4.856 124.573 119.800 -0.138 0.000 2.181 207 Q HA -0.163 4.177 4.340 -0.000 0.000 0.205 207 Q C 1.781 177.617 176.000 -0.274 0.000 0.980 207 Q CA 2.297 57.953 55.803 -0.244 0.000 0.862 207 Q CB -0.281 28.324 28.738 -0.221 0.000 0.905 207 Q HN 0.869 nan 8.270 nan 0.000 0.429 208 N N -1.199 117.409 118.700 -0.154 0.000 2.022 208 N HA -0.143 4.597 4.740 -0.000 0.000 0.194 208 N C 1.427 176.897 175.510 -0.067 0.000 1.057 208 N CA 2.489 55.481 53.050 -0.095 0.000 0.849 208 N CB -0.739 37.705 38.487 -0.072 0.000 1.044 208 N HN 0.239 nan 8.380 nan 0.000 0.424 209 T N 0.691 115.178 114.554 -0.111 0.000 2.737 209 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 209 T C 1.866 176.550 174.700 -0.026 0.000 1.040 209 T CA 1.196 63.202 62.100 -0.156 0.000 1.142 209 T CB -0.306 68.334 68.868 -0.379 0.000 0.861 209 T HN 0.293 nan 8.240 nan 0.000 0.456 210 R N 0.286 120.783 120.500 -0.005 0.000 2.094 210 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 210 R C 2.235 178.739 176.300 0.339 0.000 1.137 210 R CA 1.940 58.136 56.100 0.162 0.000 0.943 210 R CB -0.390 29.937 30.300 0.046 0.000 0.850 210 R HN 0.629 nan 8.270 nan 0.000 0.433 211 H N -0.667 118.481 119.070 0.130 0.000 2.428 211 H HA -0.035 4.521 4.556 -0.000 0.000 0.296 211 H C 1.993 177.392 175.328 0.119 0.000 1.062 211 H CA 0.958 57.074 56.048 0.113 0.000 1.350 211 H CB 0.199 29.998 29.762 0.063 0.000 1.403 211 H HN 0.441 nan 8.280 nan 0.000 0.533 212 E N 0.534 120.881 120.200 0.244 0.000 2.085 212 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 212 E C 1.670 178.409 176.600 0.232 0.000 0.994 212 E CA 1.158 57.669 56.400 0.184 0.000 0.801 212 E CB -0.081 29.701 29.700 0.136 0.000 0.743 212 E HN 0.343 nan 8.360 nan 0.000 0.453 213 F N 1.377 121.446 119.950 0.197 0.000 1.999 213 F HA -0.139 4.388 4.527 -0.000 0.000 0.293 213 F C 1.971 177.854 175.800 0.138 0.000 1.173 213 F CA 1.290 59.427 58.000 0.229 0.000 1.162 213 F CB -0.561 38.668 39.000 0.382 0.000 0.981 213 F HN -0.138 nan 8.300 nan 0.000 0.479 214 L N 0.552 121.824 121.223 0.082 0.000 2.302 214 L HA -0.308 4.032 4.340 -0.000 0.000 0.218 214 L C 2.667 179.429 176.870 -0.179 0.000 1.100 214 L CA 1.632 56.408 54.840 -0.107 0.000 0.774 214 L CB -0.815 41.324 42.059 0.133 0.000 0.896 214 L HN 0.331 nan 8.230 nan 0.000 0.439 215 R N 0.575 121.014 120.500 -0.102 0.000 2.055 215 R HA -0.048 4.292 4.340 -0.000 0.000 0.226 215 R C 1.955 178.176 176.300 -0.130 0.000 1.135 215 R CA 1.151 57.199 56.100 -0.087 0.000 0.959 215 R CB -0.144 30.151 30.300 -0.009 0.000 0.854 215 R HN 0.287 nan 8.270 nan 0.000 0.431 216 A N 1.290 124.042 122.820 -0.114 0.000 2.265 216 A HA 0.200 4.520 4.320 -0.000 0.000 0.213 216 A C 0.050 177.458 177.584 -0.293 0.000 1.255 216 A CA -0.035 51.989 52.037 -0.022 0.000 0.862 216 A CB -0.056 18.994 19.000 0.083 0.000 0.852 216 A HN 0.097 nan 8.150 nan 0.000 0.484 217 V N 0.421 120.055 119.914 -0.467 0.000 2.532 217 V HA 0.562 4.682 4.120 -0.000 0.000 0.295 217 V C 0.571 176.370 176.094 -0.490 0.000 1.041 217 V CA -0.916 61.084 62.300 -0.500 0.000 0.926 217 V CB 1.184 32.686 31.823 -0.534 0.000 0.992 217 V HN 0.587 nan 8.190 nan 0.000 0.457 218 R N 3.271 123.539 120.500 -0.387 0.000 2.723 218 R HA -0.113 4.227 4.340 -0.000 0.000 0.307 218 R C -1.156 174.954 176.300 -0.317 0.000 0.973 218 R CA 0.241 56.184 56.100 -0.262 0.000 0.669 218 R CB -1.449 28.742 30.300 -0.182 0.000 1.790 218 R HN 0.955 nan 8.270 nan 0.000 0.449 219 H N 1.565 120.629 119.070 -0.010 0.000 2.710 219 H HA 0.526 5.082 4.556 -0.000 0.000 0.361 219 H C -0.327 175.037 175.328 0.060 0.000 1.175 219 H CA -0.428 55.633 56.048 0.023 0.000 1.206 219 H CB 1.585 31.353 29.762 0.010 0.000 1.750 219 H HN 0.377 nan 8.280 nan 0.000 0.553 220 H N 2.052 121.208 119.070 0.144 0.000 2.823 220 H HA 0.202 4.758 4.556 -0.000 0.000 0.332 220 H C -0.291 175.062 175.328 0.042 0.000 0.980 220 H CA -0.472 55.617 56.048 0.067 0.000 1.286 220 H CB 0.365 30.154 29.762 0.045 0.000 1.541 220 H HN 0.760 nan 8.280 nan 0.000 0.521 221 N N 0.000 118.816 118.700 0.193 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.143 53.050 0.155 0.000 0.885 221 N CB 0.000 38.639 38.487 0.253 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667