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 3jvv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDITELLAFS AKQGASDLHL SAGLPPMIRV DGDVRRINLP PLEHKQVHAL DATA SEQUENCE IYDIMNDKQR KDFEEFLETD FSFEVPGVAR FRVNAFNQNR GAGAVFRTIP DATA SEQUENCE SKVLTMEELG MGEVFKRVSD VPRGLVLVTG PTGSGKSTTL AAMLDYLNNT DATA SEQUENCE KYHHILTIED PIEFVHESKK CLVNQREVHR DTLGFSEALR SALREDPDII DATA SEQUENCE LVGEMRDLET IRLALTAAET GHLVFGTLHT TSAAKTIDRV VDVFPAEEKA DATA SEQUENCE MVRSMLSESL QSVISQTLIK KIGGGRVAAH EIMIGTPAIR NLIREDKVAQ DATA SEQUENCE MYSAIQTGGS LGMQTLDMCL KGXXXXXLIS RENAREKAKI PE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.086 0.000 1.302 2 D N 1.157 121.528 120.400 -0.049 0.000 2.451 2 D HA 0.180 4.820 4.640 -0.000 0.000 0.259 2 D C 0.961 177.214 176.300 -0.078 0.000 1.201 2 D CA -0.508 53.460 54.000 -0.053 0.000 1.028 2 D CB 0.832 41.614 40.800 -0.030 0.000 1.095 2 D HN 0.512 nan 8.370 nan 0.000 0.539 3 I N 0.326 120.838 120.570 -0.097 0.000 2.286 3 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 3 I C 2.084 178.114 176.117 -0.145 0.000 1.115 3 I CA 1.718 62.911 61.300 -0.178 0.000 1.392 3 I CB -0.657 37.210 38.000 -0.222 0.000 1.065 3 I HN 0.492 nan 8.210 nan 0.000 0.418 4 T N 0.504 115.038 114.554 -0.034 0.000 2.684 4 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 4 T C 1.752 176.446 174.700 -0.010 0.000 1.036 4 T CA 1.945 64.052 62.100 0.012 0.000 1.148 4 T CB -0.257 68.644 68.868 0.056 0.000 0.863 4 T HN 0.488 nan 8.240 nan 0.000 0.436 5 E N 0.665 120.857 120.200 -0.012 0.000 2.058 5 E HA -0.088 4.261 4.350 -0.000 0.000 0.194 5 E C 2.316 178.925 176.600 0.016 0.000 0.997 5 E CA 0.939 57.344 56.400 0.009 0.000 0.801 5 E CB -0.340 29.356 29.700 -0.006 0.000 0.746 5 E HN 0.392 nan 8.360 nan 0.000 0.450 6 L N 0.663 121.855 121.223 -0.052 0.000 1.990 6 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 6 L C 2.563 179.418 176.870 -0.024 0.000 1.072 6 L CA 1.172 55.977 54.840 -0.059 0.000 0.755 6 L CB -0.477 41.487 42.059 -0.157 0.000 0.889 6 L HN 0.194 nan 8.230 nan 0.000 0.432 7 L N -0.680 120.454 121.223 -0.148 0.000 2.046 7 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 7 L C 2.876 179.775 176.870 0.048 0.000 1.077 7 L CA 1.186 55.925 54.840 -0.168 0.000 0.747 7 L CB -0.743 41.050 42.059 -0.443 0.000 0.896 7 L HN 0.254 nan 8.230 nan 0.000 0.432 8 A N -0.151 122.710 122.820 0.068 0.000 1.908 8 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 8 A C 2.204 179.851 177.584 0.104 0.000 1.181 8 A CA 1.777 53.871 52.037 0.095 0.000 0.627 8 A CB -0.928 18.120 19.000 0.079 0.000 0.818 8 A HN 0.410 nan 8.150 nan 0.000 0.445 9 F N 1.545 121.490 119.950 -0.007 0.000 2.095 9 F HA -0.198 4.328 4.527 -0.000 0.000 0.298 9 F C 2.602 178.408 175.800 0.010 0.000 1.104 9 F CA 2.026 60.024 58.000 -0.003 0.000 1.232 9 F CB -0.296 38.693 39.000 -0.017 0.000 0.987 9 F HN 0.226 nan 8.300 nan 0.000 0.475 10 S N 0.717 116.511 115.700 0.156 0.000 2.374 10 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 10 S C 2.302 176.900 174.600 -0.004 0.000 1.037 10 S CA 1.224 59.470 58.200 0.077 0.000 1.024 10 S CB -1.073 62.198 63.200 0.118 0.000 0.861 10 S HN 0.559 nan 8.310 nan 0.000 0.456 11 A N 1.993 124.837 122.820 0.039 0.000 1.877 11 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 11 A C 2.027 179.569 177.584 -0.070 0.000 1.186 11 A CA 2.079 54.126 52.037 0.017 0.000 0.620 11 A CB -0.668 18.370 19.000 0.062 0.000 0.822 11 A HN 0.420 nan 8.150 nan 0.000 0.443 12 K N -0.285 120.039 120.400 -0.128 0.000 2.127 12 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 12 K C 1.602 178.049 176.600 -0.256 0.000 1.047 12 K CA 1.855 58.023 56.287 -0.197 0.000 0.927 12 K CB -0.176 32.170 32.500 -0.258 0.000 0.716 12 K HN 0.404 nan 8.250 nan 0.000 0.450 13 Q N -0.465 119.129 119.800 -0.345 0.000 2.415 13 Q HA 0.161 4.501 4.340 -0.000 0.000 0.206 13 Q C 0.634 176.564 176.000 -0.118 0.000 0.946 13 Q CA 0.841 56.482 55.803 -0.270 0.000 0.951 13 Q CB 0.200 28.745 28.738 -0.322 0.000 1.026 13 Q HN 0.567 nan 8.270 nan 0.000 0.510 14 G N 1.154 109.902 108.800 -0.085 0.000 2.305 14 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.287 14 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.287 14 G C 0.249 175.144 174.900 -0.007 0.000 1.036 14 G CA 0.351 45.428 45.100 -0.037 0.000 0.887 14 G HN 0.564 nan 8.290 nan 0.000 0.505 15 A N -0.139 122.686 122.820 0.008 0.000 2.388 15 A HA 0.750 5.069 4.320 -0.000 0.000 0.257 15 A C 1.599 179.223 177.584 0.067 0.000 1.095 15 A CA 0.880 52.947 52.037 0.050 0.000 0.791 15 A CB 0.547 19.594 19.000 0.079 0.000 1.029 15 A HN 1.556 nan 8.150 nan 0.000 0.489 16 S N 1.156 116.898 115.700 0.071 0.000 2.414 16 S HA 0.038 4.508 4.470 -0.000 0.000 0.227 16 S C 0.231 174.894 174.600 0.105 0.000 1.022 16 S CA 0.844 59.087 58.200 0.072 0.000 0.958 16 S CB -0.127 63.110 63.200 0.062 0.000 0.797 16 S HN 0.725 nan 8.310 nan 0.000 0.493 17 D N 0.485 120.959 120.400 0.123 0.000 2.857 17 D HA 0.487 5.127 4.640 -0.000 0.000 0.227 17 D C -1.718 174.659 176.300 0.127 0.000 1.192 17 D CA -0.553 53.515 54.000 0.113 0.000 0.857 17 D CB 2.376 43.226 40.800 0.084 0.000 1.645 17 D HN 0.170 nan 8.370 nan 0.000 0.482 18 L N 1.691 122.967 121.223 0.087 0.000 2.341 18 L HA 0.356 4.696 4.340 -0.000 0.000 0.278 18 L C -1.164 175.722 176.870 0.028 0.000 1.005 18 L CA -0.265 54.623 54.840 0.080 0.000 0.818 18 L CB 1.413 43.458 42.059 -0.022 0.000 1.259 18 L HN 0.347 nan 8.230 nan 0.000 0.418 19 H N 6.093 125.246 119.070 0.139 0.000 2.466 19 H HA 0.483 5.039 4.556 -0.000 0.000 0.338 19 H C -1.016 174.387 175.328 0.126 0.000 1.091 19 H CA -0.552 55.596 56.048 0.167 0.000 1.207 19 H CB 1.848 31.697 29.762 0.146 0.000 1.466 19 H HN 0.538 nan 8.280 nan 0.000 0.493 20 L N 1.798 123.164 121.223 0.240 0.000 2.325 20 L HA 0.407 4.747 4.340 -0.000 0.000 0.278 20 L C 0.261 177.206 176.870 0.125 0.000 1.023 20 L CA -0.543 54.382 54.840 0.142 0.000 0.811 20 L CB 1.891 44.010 42.059 0.101 0.000 1.249 20 L HN 0.409 nan 8.230 nan 0.000 0.431 21 S N 1.795 117.545 115.700 0.084 0.000 2.689 21 S HA 0.596 5.066 4.470 -0.000 0.000 0.274 21 S C -0.405 174.218 174.600 0.038 0.000 1.176 21 S CA -0.551 57.681 58.200 0.054 0.000 1.014 21 S CB 1.303 64.567 63.200 0.107 0.000 1.071 21 S HN 0.768 nan 8.310 nan 0.000 0.478 22 A N 2.793 125.629 122.820 0.027 0.000 2.608 22 A HA 0.430 4.750 4.320 -0.000 0.000 0.239 22 A C 1.578 179.184 177.584 0.036 0.000 1.018 22 A CA 1.091 53.157 52.037 0.049 0.000 0.766 22 A CB -1.046 17.997 19.000 0.072 0.000 0.928 22 A HN 2.431 nan 8.150 nan 0.000 0.512 23 G N 0.739 109.561 108.800 0.035 0.000 2.157 23 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.248 23 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.248 23 G C -0.124 174.789 174.900 0.021 0.000 0.979 23 G CA 0.418 45.533 45.100 0.025 0.000 0.650 23 G HN 1.094 nan 8.290 nan 0.000 0.529 24 L N 0.538 121.775 121.223 0.024 0.000 2.415 24 L HA 0.620 4.960 4.340 -0.000 0.000 0.256 24 L C -2.205 174.675 176.870 0.017 0.000 1.010 24 L CA -2.579 52.274 54.840 0.022 0.000 0.826 24 L CB 2.865 44.943 42.059 0.031 0.000 1.405 24 L HN -0.119 nan 8.230 nan 0.000 0.410 25 P HA 0.279 nan 4.420 nan 0.000 0.276 25 P C -2.760 174.546 177.300 0.010 0.000 1.261 25 P CA -1.857 61.242 63.100 -0.003 0.000 0.800 25 P CB -0.241 31.452 31.700 -0.012 0.000 1.066 26 P HA 0.209 nan 4.420 nan 0.000 0.269 26 P C -0.381 176.948 177.300 0.048 0.000 1.209 26 P CA 0.717 63.827 63.100 0.017 0.000 0.776 26 P CB 0.200 31.883 31.700 -0.029 0.000 0.876 27 M N 2.783 122.444 119.600 0.103 0.000 2.591 27 M HA 0.592 5.072 4.480 -0.000 0.000 0.306 27 M C -0.176 176.232 176.300 0.181 0.000 1.190 27 M CA -0.823 54.548 55.300 0.119 0.000 0.889 27 M CB 2.122 34.775 32.600 0.088 0.000 1.728 27 M HN 0.200 nan 8.290 nan 0.000 0.458 28 I N -1.079 119.591 120.570 0.166 0.000 2.689 28 I HA 0.703 4.873 4.170 -0.000 0.000 0.299 28 I C -0.903 175.312 176.117 0.164 0.000 1.059 28 I CA -0.964 60.446 61.300 0.185 0.000 1.055 28 I CB 2.164 40.265 38.000 0.167 0.000 1.243 28 I HN 0.751 nan 8.210 nan 0.000 0.425 29 R N 4.216 124.823 120.500 0.178 0.000 2.255 29 R HA 0.742 5.082 4.340 -0.000 0.000 0.326 29 R C -1.764 174.593 176.300 0.095 0.000 0.986 29 R CA -0.437 55.744 56.100 0.135 0.000 0.847 29 R CB 1.533 31.930 30.300 0.163 0.000 1.111 29 R HN 0.691 nan 8.270 nan 0.000 0.452 30 V N 4.576 124.532 119.914 0.070 0.000 2.531 30 V HA 0.175 4.295 4.120 -0.000 0.000 0.301 30 V C -0.486 175.632 176.094 0.040 0.000 1.034 30 V CA -0.780 61.549 62.300 0.048 0.000 0.865 30 V CB 1.807 33.653 31.823 0.038 0.000 0.995 30 V HN 0.941 nan 8.190 nan 0.000 0.424 31 D N 4.089 124.509 120.400 0.033 0.000 2.702 31 D HA -0.205 4.435 4.640 -0.000 0.000 0.233 31 D C 1.309 177.628 176.300 0.031 0.000 1.164 31 D CA 2.021 56.038 54.000 0.028 0.000 0.638 31 D CB -1.022 39.791 40.800 0.021 0.000 1.041 31 D HN 1.421 nan 8.370 nan 0.000 0.422 32 G N -0.974 107.851 108.800 0.040 0.000 2.345 32 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 32 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 32 G C -0.148 174.776 174.900 0.040 0.000 1.058 32 G CA 0.139 45.263 45.100 0.040 0.000 0.632 32 G HN 0.414 nan 8.290 nan 0.000 0.508 33 D N 1.169 121.592 120.400 0.038 0.000 2.225 33 D HA 0.526 5.166 4.640 -0.000 0.000 0.248 33 D C 0.450 176.775 176.300 0.042 0.000 1.096 33 D CA -0.184 53.835 54.000 0.032 0.000 0.863 33 D CB 2.055 42.871 40.800 0.027 0.000 1.156 33 D HN 0.252 nan 8.370 nan 0.000 0.450 34 V N 3.508 123.439 119.914 0.028 0.000 2.461 34 V HA 0.378 4.498 4.120 -0.000 0.000 0.275 34 V C 0.592 176.702 176.094 0.026 0.000 1.047 34 V CA -0.293 62.023 62.300 0.027 0.000 0.955 34 V CB 0.464 32.261 31.823 -0.045 0.000 0.988 34 V HN 0.337 nan 8.190 nan 0.000 0.471 35 R N 3.261 123.790 120.500 0.049 0.000 2.725 35 R HA 0.545 4.885 4.340 -0.000 0.000 0.277 35 R C -0.687 175.648 176.300 0.058 0.000 0.987 35 R CA -1.048 55.079 56.100 0.046 0.000 0.901 35 R CB 2.515 32.845 30.300 0.049 0.000 1.207 35 R HN 0.626 nan 8.270 nan 0.000 0.463 36 R N 1.841 122.366 120.500 0.042 0.000 2.489 36 R HA 0.179 4.519 4.340 -0.000 0.000 0.287 36 R C 0.194 176.520 176.300 0.042 0.000 1.053 36 R CA 0.047 56.169 56.100 0.037 0.000 1.036 36 R CB 0.282 30.594 30.300 0.020 0.000 0.966 36 R HN 0.402 nan 8.270 nan 0.000 0.432 37 I N 2.241 122.831 120.570 0.032 0.000 2.696 37 I HA -0.100 4.070 4.170 -0.000 0.000 0.284 37 I C 1.005 177.094 176.117 -0.046 0.000 1.129 37 I CA -0.105 61.193 61.300 -0.004 0.000 1.410 37 I CB 0.404 38.352 38.000 -0.085 0.000 1.399 37 I HN 0.509 nan 8.210 nan 0.000 0.579 38 N N 6.958 125.622 118.700 -0.060 0.000 2.814 38 N HA 0.230 4.970 4.740 -0.000 0.000 0.304 38 N C -1.140 174.313 175.510 -0.095 0.000 1.211 38 N CA 0.500 53.516 53.050 -0.058 0.000 1.158 38 N CB -0.512 37.953 38.487 -0.036 0.000 1.458 38 N HN 0.409 nan 8.380 nan 0.000 0.519 39 L N 1.355 122.528 121.223 -0.083 0.000 2.409 39 L HA 0.602 4.942 4.340 -0.000 0.000 0.255 39 L C -2.113 174.724 176.870 -0.055 0.000 1.027 39 L CA -2.190 52.598 54.840 -0.088 0.000 0.834 39 L CB 2.191 44.178 42.059 -0.120 0.000 1.426 39 L HN 0.160 nan 8.230 nan 0.000 0.411 40 P HA 0.184 nan 4.420 nan 0.000 0.270 40 P C -2.581 174.704 177.300 -0.025 0.000 1.223 40 P CA -0.964 62.117 63.100 -0.032 0.000 0.785 40 P CB -0.199 31.483 31.700 -0.031 0.000 0.923 41 P HA 0.091 nan 4.420 nan 0.000 0.267 41 P C -0.661 176.635 177.300 -0.006 0.000 1.200 41 P CA 0.486 63.582 63.100 -0.006 0.000 0.772 41 P CB 0.333 32.033 31.700 -0.000 0.000 0.855 42 L N 3.100 124.324 121.223 0.000 0.000 2.272 42 L HA 0.277 4.617 4.340 -0.000 0.000 0.289 42 L C 0.870 177.751 176.870 0.018 0.000 1.032 42 L CA -0.695 54.145 54.840 0.002 0.000 0.810 42 L CB 0.828 42.887 42.059 -0.000 0.000 1.205 42 L HN 0.273 nan 8.230 nan 0.000 0.422 43 E N 0.846 121.057 120.200 0.019 0.000 2.349 43 E HA 0.015 4.365 4.350 -0.000 0.000 0.262 43 E C 0.588 177.230 176.600 0.069 0.000 1.088 43 E CA -0.336 56.090 56.400 0.044 0.000 0.899 43 E CB 0.882 30.602 29.700 0.034 0.000 1.044 43 E HN 0.457 nan 8.360 nan 0.000 0.420 44 H N 2.589 121.659 119.070 -0.000 0.000 2.330 44 H HA -0.209 4.347 4.556 -0.000 0.000 0.290 44 H C 1.324 176.677 175.328 0.042 0.000 1.111 44 H CA 2.452 58.502 56.048 0.004 0.000 1.226 44 H CB 0.351 30.103 29.762 -0.016 0.000 1.355 44 H HN 0.207 nan 8.280 nan 0.000 0.485 45 K N 0.332 120.620 120.400 -0.188 0.000 2.063 45 K HA -0.149 4.170 4.320 -0.000 0.000 0.208 45 K C 2.410 178.931 176.600 -0.132 0.000 1.048 45 K CA 1.797 57.947 56.287 -0.228 0.000 0.928 45 K CB -0.356 32.081 32.500 -0.107 0.000 0.713 45 K HN 0.618 nan 8.250 nan 0.000 0.442 46 Q N 0.316 120.075 119.800 -0.068 0.000 2.020 46 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 46 Q C 2.271 178.253 176.000 -0.030 0.000 0.974 46 Q CA 1.106 56.881 55.803 -0.047 0.000 0.829 46 Q CB -0.228 28.492 28.738 -0.031 0.000 0.894 46 Q HN -0.014 nan 8.270 nan 0.000 0.433 47 V N 0.858 120.772 119.914 -0.001 0.000 2.282 47 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 47 V C 2.250 178.382 176.094 0.064 0.000 1.057 47 V CA 2.324 64.642 62.300 0.030 0.000 1.032 47 V CB -0.831 31.025 31.823 0.055 0.000 0.645 47 V HN 0.522 nan 8.190 nan 0.000 0.447 48 H N -0.044 118.959 119.070 -0.112 0.000 2.321 48 H HA -0.175 4.381 4.556 -0.000 0.000 0.300 48 H C 2.288 177.576 175.328 -0.067 0.000 1.087 48 H CA 1.413 57.391 56.048 -0.117 0.000 1.319 48 H CB 0.127 29.696 29.762 -0.322 0.000 1.379 48 H HN 0.429 nan 8.280 nan 0.000 0.501 49 A N 1.455 124.188 122.820 -0.145 0.000 1.865 49 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 49 A C 2.637 180.180 177.584 -0.067 0.000 1.191 49 A CA 1.548 53.490 52.037 -0.158 0.000 0.623 49 A CB -1.032 17.895 19.000 -0.122 0.000 0.826 49 A HN 0.456 nan 8.150 nan 0.000 0.444 50 L N -0.746 120.453 121.223 -0.040 0.000 2.043 50 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 50 L C 2.534 179.396 176.870 -0.012 0.000 1.075 50 L CA 1.668 56.488 54.840 -0.033 0.000 0.752 50 L CB -0.589 41.450 42.059 -0.033 0.000 0.891 50 L HN 0.433 nan 8.230 nan 0.000 0.432 51 I N -2.193 118.391 120.570 0.023 0.000 2.193 51 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 51 I C 2.438 178.547 176.117 -0.012 0.000 1.084 51 I CA 1.155 62.466 61.300 0.018 0.000 1.365 51 I CB -0.373 37.621 38.000 -0.011 0.000 1.064 51 I HN 0.072 nan 8.210 nan 0.000 0.410 52 Y N 1.917 122.114 120.300 -0.170 0.000 2.224 52 Y HA -0.288 4.262 4.550 -0.000 0.000 0.289 52 Y C 2.246 178.048 175.900 -0.164 0.000 1.146 52 Y CA 1.587 59.570 58.100 -0.195 0.000 1.182 52 Y CB -0.400 37.849 38.460 -0.352 0.000 0.983 52 Y HN 0.238 nan 8.280 nan 0.000 0.524 53 D N -0.202 120.183 120.400 -0.025 0.000 2.123 53 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 53 D C 2.320 178.562 176.300 -0.096 0.000 0.992 53 D CA 1.617 55.583 54.000 -0.058 0.000 0.833 53 D CB -0.403 40.373 40.800 -0.040 0.000 0.954 53 D HN 0.368 nan 8.370 nan 0.000 0.455 54 I N 0.156 120.646 120.570 -0.132 0.000 2.252 54 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 54 I C 1.226 177.231 176.117 -0.187 0.000 1.102 54 I CA 0.269 61.463 61.300 -0.177 0.000 1.385 54 I CB -0.060 37.708 38.000 -0.387 0.000 1.064 54 I HN -0.054 nan 8.210 nan 0.000 0.414 55 M N 1.647 121.064 119.600 -0.306 0.000 2.252 55 M HA -0.052 4.428 4.480 -0.000 0.000 0.321 55 M C 0.395 176.491 176.300 -0.341 0.000 1.070 55 M CA 0.183 55.192 55.300 -0.485 0.000 1.143 55 M CB 0.112 32.357 32.600 -0.593 0.000 1.498 55 M HN 0.231 nan 8.290 nan 0.000 0.445 56 N N 0.839 119.346 118.700 -0.323 0.000 2.413 56 N HA 0.146 4.886 4.740 -0.000 0.000 0.266 56 N C -0.154 175.224 175.510 -0.220 0.000 1.238 56 N CA -0.488 52.439 53.050 -0.206 0.000 0.972 56 N CB 0.405 38.815 38.487 -0.129 0.000 1.210 56 N HN 0.450 nan 8.380 nan 0.000 0.547 57 D N -0.519 119.794 120.400 -0.145 0.000 2.144 57 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 57 D C 1.386 177.627 176.300 -0.098 0.000 0.984 57 D CA 1.336 55.263 54.000 -0.121 0.000 0.834 57 D CB -0.093 40.666 40.800 -0.068 0.000 0.955 57 D HN 0.700 nan 8.370 nan 0.000 0.465 58 K N 0.578 120.927 120.400 -0.084 0.000 2.026 58 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 58 K C 2.069 178.625 176.600 -0.074 0.000 1.048 58 K CA 1.180 57.434 56.287 -0.055 0.000 0.929 58 K CB 0.024 32.497 32.500 -0.045 0.000 0.713 58 K HN 0.095 nan 8.250 nan 0.000 0.439 59 Q N 0.070 119.771 119.800 -0.165 0.000 2.096 59 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 59 Q C 2.246 178.158 176.000 -0.146 0.000 0.982 59 Q CA 1.711 57.373 55.803 -0.236 0.000 0.850 59 Q CB -0.085 28.319 28.738 -0.557 0.000 0.901 59 Q HN 0.273 nan 8.270 nan 0.000 0.422 60 R N 0.677 121.047 120.500 -0.217 0.000 2.083 60 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 60 R C 2.190 178.536 176.300 0.077 0.000 1.137 60 R CA 1.525 57.514 56.100 -0.185 0.000 0.951 60 R CB -0.104 29.915 30.300 -0.468 0.000 0.851 60 R HN 0.153 nan 8.270 nan 0.000 0.434 61 K N 0.281 120.707 120.400 0.044 0.000 2.026 61 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 61 K C 1.756 178.460 176.600 0.173 0.000 1.048 61 K CA 1.593 57.940 56.287 0.100 0.000 0.929 61 K CB -0.106 32.435 32.500 0.067 0.000 0.713 61 K HN 0.111 nan 8.250 nan 0.000 0.439 62 D N 0.567 121.077 120.400 0.184 0.000 2.106 62 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 62 D C 1.712 178.224 176.300 0.355 0.000 0.997 62 D CA 1.247 55.423 54.000 0.293 0.000 0.834 62 D CB -0.417 40.454 40.800 0.119 0.000 0.956 62 D HN 0.123 nan 8.370 nan 0.000 0.448 63 F N 1.389 121.421 119.950 0.137 0.000 2.095 63 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 63 F C 2.478 178.389 175.800 0.185 0.000 1.104 63 F CA 1.715 59.813 58.000 0.163 0.000 1.232 63 F CB 0.077 39.161 39.000 0.141 0.000 0.987 63 F HN -0.093 nan 8.300 nan 0.000 0.475 64 E N 0.024 120.286 120.200 0.103 0.000 2.110 64 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 64 E C 2.078 178.628 176.600 -0.083 0.000 0.988 64 E CA 1.588 57.978 56.400 -0.017 0.000 0.804 64 E CB -0.164 29.632 29.700 0.160 0.000 0.745 64 E HN 0.778 nan 8.360 nan 0.000 0.458 65 E N -1.063 119.124 120.200 -0.022 0.000 2.166 65 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 65 E C 1.486 177.933 176.600 -0.255 0.000 0.967 65 E CA 0.355 56.666 56.400 -0.148 0.000 0.840 65 E CB -0.289 29.298 29.700 -0.188 0.000 0.795 65 E HN 0.231 nan 8.360 nan 0.000 0.470 66 F N 1.016 120.940 119.950 -0.043 0.000 2.789 66 F HA 0.325 4.852 4.527 -0.000 0.000 0.300 66 F C 0.904 176.667 175.800 -0.062 0.000 1.132 66 F CA 0.460 58.442 58.000 -0.030 0.000 1.404 66 F CB 0.279 39.287 39.000 0.013 0.000 1.114 66 F HN -0.040 nan 8.300 nan 0.000 0.584 67 L N -0.590 120.608 121.223 -0.041 0.000 5.081 67 L HA -0.295 4.045 4.340 -0.000 0.000 0.423 67 L C -0.061 176.774 176.870 -0.057 0.000 1.019 67 L CA 1.111 55.836 54.840 -0.192 0.000 1.223 67 L CB -2.224 39.786 42.059 -0.082 0.000 1.940 67 L HN 0.408 nan 8.230 nan 0.000 0.675 68 E N -1.431 118.880 120.200 0.184 0.000 2.401 68 E HA 0.732 5.082 4.350 -0.000 0.000 0.280 68 E C -0.651 176.183 176.600 0.391 0.000 1.039 68 E CA -0.259 56.394 56.400 0.421 0.000 0.814 68 E CB 2.837 32.725 29.700 0.313 0.000 1.275 68 E HN -0.034 nan 8.360 nan 0.000 0.448 69 T N 0.123 114.912 114.554 0.393 0.000 2.733 69 T HA 0.377 4.727 4.350 -0.000 0.000 0.312 69 T C -2.052 172.784 174.700 0.226 0.000 1.590 69 T CA -0.500 61.745 62.100 0.241 0.000 1.005 69 T CB 1.811 70.816 68.868 0.228 0.000 1.528 69 T HN 0.568 nan 8.240 nan 0.000 0.496 70 D N 0.481 120.988 120.400 0.180 0.000 2.575 70 D HA 0.815 5.455 4.640 -0.000 0.000 0.236 70 D C -0.910 175.561 176.300 0.285 0.000 1.075 70 D CA -0.197 53.894 54.000 0.151 0.000 0.860 70 D CB 1.492 42.318 40.800 0.043 0.000 1.475 70 D HN 0.562 nan 8.370 nan 0.000 0.474 71 F N -1.344 118.576 119.950 -0.050 0.000 2.807 71 F HA 0.594 5.121 4.527 -0.000 0.000 0.316 71 F C -1.156 174.650 175.800 0.009 0.000 1.162 71 F CA -1.225 56.760 58.000 -0.024 0.000 0.910 71 F CB 0.742 39.724 39.000 -0.030 0.000 1.314 71 F HN 0.246 nan 8.300 nan 0.000 0.454 72 S N 1.202 116.956 115.700 0.091 0.000 2.617 72 S HA 0.826 5.296 4.470 -0.000 0.000 0.283 72 S C -1.319 173.418 174.600 0.228 0.000 1.189 72 S CA -0.471 57.754 58.200 0.041 0.000 1.036 72 S CB 2.035 65.275 63.200 0.068 0.000 1.014 72 S HN 1.009 nan 8.310 nan 0.000 0.522 73 F N 0.610 120.584 119.950 0.040 0.000 2.591 73 F HA 0.637 5.164 4.527 -0.000 0.000 0.309 73 F C -0.914 175.029 175.800 0.239 0.000 1.098 73 F CA -0.888 57.213 58.000 0.169 0.000 0.937 73 F CB 1.896 40.992 39.000 0.160 0.000 1.250 73 F HN 0.887 nan 8.300 nan 0.000 0.447 74 E N 4.146 123.915 120.200 -0.719 0.000 2.248 74 E HA 0.627 4.977 4.350 -0.000 0.000 0.267 74 E C -1.984 174.197 176.600 -0.700 0.000 0.877 74 E CA -0.846 55.264 56.400 -0.484 0.000 0.759 74 E CB 2.112 31.679 29.700 -0.223 0.000 1.182 74 E HN 0.508 nan 8.360 nan 0.000 0.418 75 V N 5.976 125.721 119.914 -0.282 0.000 2.275 75 V HA 0.295 4.415 4.120 -0.000 0.000 0.272 75 V C -2.250 173.805 176.094 -0.064 0.000 1.028 75 V CA -1.923 60.294 62.300 -0.138 0.000 0.810 75 V CB 0.718 32.585 31.823 0.073 0.000 1.043 75 V HN 0.721 nan 8.190 nan 0.000 0.453 76 P HA 0.094 nan 4.420 nan 0.000 0.260 76 P C 1.139 178.424 177.300 -0.026 0.000 1.172 76 P CA 1.646 64.718 63.100 -0.048 0.000 0.760 76 P CB 0.416 32.095 31.700 -0.034 0.000 0.773 77 G N 1.304 110.086 108.800 -0.030 0.000 2.179 77 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 77 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 77 G C 0.645 175.535 174.900 -0.016 0.000 0.977 77 G CA 0.314 45.402 45.100 -0.021 0.000 0.641 77 G HN 0.430 nan 8.290 nan 0.000 0.533 78 V N -0.776 119.132 119.914 -0.011 0.000 3.097 78 V HA 0.837 4.957 4.120 -0.000 0.000 0.223 78 V C 1.110 177.180 176.094 -0.040 0.000 1.199 78 V CA 1.777 64.083 62.300 0.010 0.000 1.260 78 V CB 0.387 32.257 31.823 0.078 0.000 1.155 78 V HN 1.817 nan 8.190 nan 0.000 0.509 79 A N -0.445 122.333 122.820 -0.069 0.000 2.515 79 A HA 0.725 5.045 4.320 -0.000 0.000 0.292 79 A C -1.348 176.003 177.584 -0.388 0.000 1.065 79 A CA -0.713 51.141 52.037 -0.304 0.000 0.641 79 A CB 1.010 19.693 19.000 -0.528 0.000 1.306 79 A HN 0.206 nan 8.150 nan 0.000 0.441 80 R N -0.718 119.452 120.500 -0.551 0.000 2.668 80 R HA 0.792 5.132 4.340 -0.000 0.000 0.279 80 R C -1.666 174.219 176.300 -0.692 0.000 0.976 80 R CA -0.288 55.571 56.100 -0.401 0.000 0.978 80 R CB 1.268 31.433 30.300 -0.224 0.000 1.133 80 R HN 0.536 nan 8.270 nan 0.000 0.484 81 F N -0.088 119.860 119.950 -0.003 0.000 2.588 81 F HA 0.443 4.970 4.527 -0.000 0.000 0.310 81 F C 0.230 175.996 175.800 -0.057 0.000 1.082 81 F CA -1.034 56.984 58.000 0.029 0.000 0.929 81 F CB 1.695 40.821 39.000 0.209 0.000 1.254 81 F HN 0.121 nan 8.300 nan 0.000 0.455 82 R N 2.093 122.627 120.500 0.057 0.000 2.254 82 R HA 0.677 5.017 4.340 -0.000 0.000 0.318 82 R C -1.658 174.504 176.300 -0.231 0.000 1.031 82 R CA -0.319 55.727 56.100 -0.089 0.000 0.905 82 R CB 1.182 31.445 30.300 -0.063 0.000 1.050 82 R HN 0.591 nan 8.270 nan 0.000 0.456 83 V N 5.176 124.770 119.914 -0.532 0.000 2.459 83 V HA 0.310 4.430 4.120 -0.000 0.000 0.295 83 V C -0.009 175.750 176.094 -0.559 0.000 1.029 83 V CA -0.913 60.877 62.300 -0.849 0.000 0.874 83 V CB 1.619 32.479 31.823 -1.605 0.000 0.985 83 V HN 0.744 nan 8.190 nan 0.000 0.438 84 N N 2.764 121.270 118.700 -0.323 0.000 2.342 84 N HA 0.725 5.465 4.740 -0.000 0.000 0.293 84 N C -0.941 174.619 175.510 0.083 0.000 1.026 84 N CA -0.229 52.783 53.050 -0.063 0.000 0.857 84 N CB 2.363 40.843 38.487 -0.011 0.000 1.256 84 N HN 0.822 nan 8.380 nan 0.000 0.484 85 A N 2.700 125.635 122.820 0.193 0.000 2.365 85 A HA 0.814 5.133 4.320 -0.000 0.000 0.318 85 A C -1.232 176.671 177.584 0.533 0.000 1.091 85 A CA -0.521 51.610 52.037 0.156 0.000 0.763 85 A CB 0.577 19.412 19.000 -0.274 0.000 1.248 85 A HN 0.675 nan 8.150 nan 0.000 0.442 86 F N -0.585 119.574 119.950 0.349 0.000 2.817 86 F HA 0.679 5.206 4.527 -0.000 0.000 0.317 86 F C -1.227 174.774 175.800 0.335 0.000 1.168 86 F CA -1.392 56.848 58.000 0.399 0.000 0.911 86 F CB 0.782 39.904 39.000 0.203 0.000 1.337 86 F HN 0.428 nan 8.300 nan 0.000 0.464 87 N N 0.346 119.223 118.700 0.296 0.000 2.361 87 N HA 0.675 5.415 4.740 -0.000 0.000 0.302 87 N C -1.563 174.050 175.510 0.171 0.000 1.074 87 N CA -0.683 52.423 53.050 0.094 0.000 0.850 87 N CB 1.974 40.469 38.487 0.013 0.000 1.228 87 N HN 0.687 nan 8.380 nan 0.000 0.491 88 Q N -0.091 119.746 119.800 0.060 0.000 2.626 88 Q HA 0.455 4.795 4.340 -0.000 0.000 0.300 88 Q C -0.083 175.925 176.000 0.013 0.000 0.988 88 Q CA -0.883 54.982 55.803 0.103 0.000 0.761 88 Q CB 0.316 29.178 28.738 0.207 0.000 1.494 88 Q HN 0.288 nan 8.270 nan 0.000 0.439 89 N N -0.021 118.692 118.700 0.022 0.000 2.133 89 N HA -0.209 4.531 4.740 -0.000 0.000 0.193 89 N C 0.968 176.454 175.510 -0.039 0.000 1.012 89 N CA 1.978 55.022 53.050 -0.011 0.000 0.871 89 N CB 0.126 38.616 38.487 0.004 0.000 1.011 89 N HN 0.563 nan 8.380 nan 0.000 0.435 90 R N -1.301 119.180 120.500 -0.031 0.000 2.276 90 R HA 0.257 4.597 4.340 -0.000 0.000 0.196 90 R C 0.907 177.144 176.300 -0.105 0.000 0.961 90 R CA 0.474 56.547 56.100 -0.045 0.000 1.024 90 R CB 0.378 30.674 30.300 -0.007 0.000 0.940 90 R HN 0.303 nan 8.270 nan 0.000 0.480 91 G N -0.086 108.624 108.800 -0.151 0.000 2.225 91 G HA2 0.062 4.022 3.960 -0.000 0.000 0.203 91 G HA3 0.062 4.022 3.960 -0.000 0.000 0.203 91 G C -1.320 173.496 174.900 -0.140 0.000 1.335 91 G CA -0.473 44.451 45.100 -0.294 0.000 1.183 91 G HN 0.253 nan 8.290 nan 0.000 0.488 92 A N -0.425 122.404 122.820 0.016 0.000 2.332 92 A HA 0.881 5.201 4.320 -0.000 0.000 0.258 92 A C 0.745 178.202 177.584 -0.212 0.000 1.087 92 A CA 1.108 53.139 52.037 -0.011 0.000 0.802 92 A CB 0.776 19.870 19.000 0.158 0.000 1.042 92 A HN 2.455 nan 8.150 nan 0.000 0.489 93 G N -1.661 106.792 108.800 -0.577 0.000 2.692 93 G HA2 0.799 4.759 3.960 -0.000 0.000 0.291 93 G HA3 0.799 4.759 3.960 -0.000 0.000 0.291 93 G C -0.954 173.523 174.900 -0.706 0.000 1.423 93 G CA 0.125 44.775 45.100 -0.749 0.000 0.843 93 G HN 1.864 nan 8.290 nan 0.000 0.486 94 A N -0.864 121.899 122.820 -0.095 0.000 2.609 94 A HA 0.839 5.159 4.320 -0.000 0.000 0.291 94 A C -1.599 176.151 177.584 0.277 0.000 1.096 94 A CA -0.584 51.550 52.037 0.161 0.000 0.684 94 A CB 1.831 20.864 19.000 0.055 0.000 1.282 94 A HN 1.638 nan 8.150 nan 0.000 0.412 95 V N 0.695 120.669 119.914 0.100 0.000 2.482 95 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 95 V C -1.361 174.649 176.094 -0.139 0.000 1.026 95 V CA -0.158 62.105 62.300 -0.061 0.000 0.856 95 V CB 1.078 32.817 31.823 -0.140 0.000 1.001 95 V HN 0.689 nan 8.190 nan 0.000 0.424 96 F N 4.038 123.901 119.950 -0.146 0.000 2.334 96 F HA 0.555 5.082 4.527 -0.000 0.000 0.367 96 F C 0.930 176.759 175.800 0.047 0.000 1.115 96 F CA -0.515 57.445 58.000 -0.067 0.000 1.116 96 F CB 1.074 39.971 39.000 -0.172 0.000 1.230 96 F HN 0.295 nan 8.300 nan 0.000 0.484 97 R N 1.543 122.154 120.500 0.185 0.000 2.229 97 R HA 0.281 4.621 4.340 -0.000 0.000 0.328 97 R C 0.102 176.518 176.300 0.193 0.000 1.009 97 R CA -0.637 55.553 56.100 0.150 0.000 0.864 97 R CB 1.298 31.623 30.300 0.042 0.000 1.085 97 R HN 0.604 nan 8.270 nan 0.000 0.453 98 T N 1.038 115.695 114.554 0.172 0.000 2.916 98 T HA 0.240 4.590 4.350 -0.000 0.000 0.303 98 T C 0.509 175.083 174.700 -0.210 0.000 1.025 98 T CA -0.407 61.645 62.100 -0.081 0.000 1.142 98 T CB 0.362 69.195 68.868 -0.059 0.000 0.947 98 T HN 0.366 nan 8.240 nan 0.000 0.544 99 I N 6.524 126.873 120.570 -0.369 0.000 2.342 99 I HA 0.302 4.471 4.170 -0.000 0.000 0.291 99 I C -1.632 174.228 176.117 -0.427 0.000 1.010 99 I CA -2.550 58.545 61.300 -0.342 0.000 1.308 99 I CB 1.336 39.151 38.000 -0.308 0.000 1.400 99 I HN 0.579 nan 8.210 nan 0.000 0.488 100 P HA 0.021 nan 4.420 nan 0.000 0.268 100 P C 0.021 176.961 177.300 -0.599 0.000 1.204 100 P CA 0.054 62.812 63.100 -0.571 0.000 0.768 100 P CB 1.630 32.853 31.700 -0.796 0.000 0.842 101 S N 2.668 118.176 115.700 -0.320 0.000 2.431 101 S HA 0.026 4.496 4.470 -0.000 0.000 0.210 101 S C 0.703 175.258 174.600 -0.075 0.000 1.013 101 S CA 0.230 58.304 58.200 -0.209 0.000 0.920 101 S CB -0.311 62.790 63.200 -0.166 0.000 0.882 101 S HN 0.600 nan 8.310 nan 0.000 0.567 102 K N 2.816 123.206 120.400 -0.016 0.000 2.270 102 K HA 0.387 4.706 4.320 -0.000 0.000 0.276 102 K C -0.211 176.485 176.600 0.160 0.000 1.023 102 K CA -0.548 55.761 56.287 0.037 0.000 0.955 102 K CB 1.138 33.644 32.500 0.010 0.000 0.975 102 K HN 0.221 nan 8.250 nan 0.000 0.471 103 V N 2.272 122.240 119.914 0.090 0.000 2.509 103 V HA 0.415 4.535 4.120 -0.000 0.000 0.284 103 V C -0.403 175.660 176.094 -0.051 0.000 1.047 103 V CA -0.884 61.409 62.300 -0.011 0.000 0.952 103 V CB 0.683 32.361 31.823 -0.241 0.000 0.988 103 V HN 0.746 nan 8.190 nan 0.000 0.469 104 L N 5.171 126.339 121.223 -0.092 0.000 2.307 104 L HA 0.548 4.888 4.340 -0.000 0.000 0.282 104 L C 1.000 177.810 176.870 -0.100 0.000 1.051 104 L CA -0.215 54.585 54.840 -0.067 0.000 0.804 104 L CB 1.985 44.018 42.059 -0.044 0.000 1.197 104 L HN 1.025 nan 8.230 nan 0.000 0.431 105 T N -0.737 113.776 114.554 -0.069 0.000 2.849 105 T HA 0.208 4.558 4.350 -0.000 0.000 0.284 105 T C 1.295 175.938 174.700 -0.095 0.000 1.004 105 T CA -0.627 61.434 62.100 -0.065 0.000 1.021 105 T CB 0.939 69.787 68.868 -0.034 0.000 1.013 105 T HN 0.568 nan 8.240 nan 0.000 0.527 106 M N 0.250 119.786 119.600 -0.106 0.000 2.106 106 M HA -0.155 4.325 4.480 -0.000 0.000 0.259 106 M C 2.493 178.718 176.300 -0.126 0.000 1.068 106 M CA 2.159 57.361 55.300 -0.164 0.000 1.100 106 M CB -0.565 31.929 32.600 -0.176 0.000 1.351 106 M HN 0.933 nan 8.290 nan 0.000 0.404 107 E N 0.569 120.724 120.200 -0.075 0.000 2.031 107 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 107 E C 1.704 178.274 176.600 -0.049 0.000 0.994 107 E CA 1.432 57.800 56.400 -0.052 0.000 0.800 107 E CB 0.002 29.685 29.700 -0.029 0.000 0.752 107 E HN 0.522 nan 8.360 nan 0.000 0.447 108 E N 0.086 120.257 120.200 -0.047 0.000 2.171 108 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 108 E C 1.977 178.549 176.600 -0.047 0.000 0.997 108 E CA 1.049 57.426 56.400 -0.040 0.000 0.810 108 E CB -0.046 29.632 29.700 -0.036 0.000 0.738 108 E HN 0.354 nan 8.360 nan 0.000 0.467 109 L N -0.622 120.556 121.223 -0.075 0.000 2.592 109 L HA 0.172 4.512 4.340 -0.000 0.000 0.227 109 L C 1.213 178.035 176.870 -0.079 0.000 1.127 109 L CA 0.165 54.956 54.840 -0.083 0.000 0.884 109 L CB 0.105 42.084 42.059 -0.134 0.000 1.065 109 L HN 0.206 nan 8.230 nan 0.000 0.457 110 G N 0.924 109.681 108.800 -0.070 0.000 2.249 110 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.273 110 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.273 110 G C 0.121 174.980 174.900 -0.068 0.000 1.036 110 G CA 0.062 45.135 45.100 -0.045 0.000 0.824 110 G HN 0.285 nan 8.290 nan 0.000 0.504 111 M N 0.798 120.295 119.600 -0.172 0.000 2.144 111 M HA 0.510 4.990 4.480 -0.000 0.000 0.356 111 M C 1.154 177.437 176.300 -0.029 0.000 1.217 111 M CA 0.369 55.502 55.300 -0.279 0.000 1.087 111 M CB 1.334 33.448 32.600 -0.809 0.000 1.609 111 M HN 0.253 nan 8.290 nan 0.000 0.467 112 G N 0.975 109.884 108.800 0.182 0.000 2.535 112 G HA2 0.244 4.204 3.960 -0.000 0.000 0.303 112 G HA3 0.244 4.204 3.960 -0.000 0.000 0.303 112 G C 0.535 175.493 174.900 0.097 0.000 1.237 112 G CA -0.495 44.669 45.100 0.107 0.000 0.986 112 G HN 0.698 nan 8.290 nan 0.000 0.494 113 E N -0.544 119.657 120.200 0.002 0.000 2.208 113 E HA -0.186 4.164 4.350 -0.000 0.000 0.202 113 E C 2.532 179.092 176.600 -0.067 0.000 1.014 113 E CA 0.959 57.331 56.400 -0.047 0.000 0.819 113 E CB -0.731 28.945 29.700 -0.040 0.000 0.735 113 E HN 0.242 nan 8.360 nan 0.000 0.469 114 V N 0.209 120.068 119.914 -0.091 0.000 2.324 114 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 114 V C 1.902 177.847 176.094 -0.250 0.000 1.060 114 V CA 1.764 63.942 62.300 -0.203 0.000 1.042 114 V CB -0.450 31.182 31.823 -0.317 0.000 0.650 114 V HN 0.151 nan 8.190 nan 0.000 0.450 115 F N 0.464 120.326 119.950 -0.146 0.000 2.216 115 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 115 F C 2.396 178.087 175.800 -0.181 0.000 1.085 115 F CA 1.971 59.881 58.000 -0.150 0.000 1.326 115 F CB -0.423 38.468 39.000 -0.181 0.000 1.027 115 F HN 0.134 nan 8.300 nan 0.000 0.497 116 K N 0.020 120.339 120.400 -0.135 0.000 2.025 116 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 116 K C 2.159 178.736 176.600 -0.039 0.000 1.049 116 K CA 1.163 57.245 56.287 -0.341 0.000 0.933 116 K CB -0.251 31.916 32.500 -0.554 0.000 0.714 116 K HN 0.089 nan 8.250 nan 0.000 0.438 117 R N 0.694 121.170 120.500 -0.041 0.000 2.096 117 R HA -0.147 4.193 4.340 -0.000 0.000 0.240 117 R C 2.290 178.595 176.300 0.008 0.000 1.139 117 R CA 1.436 57.531 56.100 -0.008 0.000 0.952 117 R CB -0.513 29.761 30.300 -0.043 0.000 0.854 117 R HN 0.003 nan 8.270 nan 0.000 0.436 118 V N 0.004 119.907 119.914 -0.018 0.000 2.295 118 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 118 V C 2.075 178.220 176.094 0.086 0.000 1.049 118 V CA 2.116 64.414 62.300 -0.003 0.000 1.024 118 V CB -0.418 31.381 31.823 -0.040 0.000 0.648 118 V HN 0.340 nan 8.190 nan 0.000 0.447 119 S N -0.365 115.448 115.700 0.189 0.000 2.400 119 S HA -0.246 4.224 4.470 -0.000 0.000 0.232 119 S C 1.748 176.508 174.600 0.266 0.000 1.025 119 S CA 1.542 59.945 58.200 0.339 0.000 0.993 119 S CB -0.416 63.034 63.200 0.418 0.000 0.808 119 S HN 0.603 nan 8.310 nan 0.000 0.478 120 D N 1.437 121.962 120.400 0.207 0.000 2.312 120 D HA -0.009 4.631 4.640 -0.000 0.000 0.211 120 D C 0.882 177.248 176.300 0.109 0.000 0.964 120 D CA 0.276 54.377 54.000 0.169 0.000 0.877 120 D CB -0.318 40.577 40.800 0.159 0.000 0.924 120 D HN 0.379 nan 8.370 nan 0.000 0.515 121 V N 0.414 120.372 119.914 0.074 0.000 2.843 121 V HA -0.027 4.093 4.120 -0.000 0.000 0.305 121 V C -1.235 174.893 176.094 0.056 0.000 1.120 121 V CA -0.763 61.559 62.300 0.038 0.000 1.254 121 V CB 0.294 32.112 31.823 -0.009 0.000 0.901 121 V HN -0.065 nan 8.190 nan 0.000 0.503 122 P HA 0.053 nan 4.420 nan 0.000 0.227 122 P C 0.210 177.534 177.300 0.040 0.000 1.161 122 P CA 0.896 64.034 63.100 0.065 0.000 0.788 122 P CB 0.134 31.863 31.700 0.049 0.000 0.822 123 R N -2.946 117.558 120.500 0.007 0.000 2.741 123 R HA 0.599 4.939 4.340 -0.000 0.000 0.276 123 R C -0.621 175.654 176.300 -0.042 0.000 1.028 123 R CA -0.389 55.704 56.100 -0.012 0.000 0.865 123 R CB 0.432 30.715 30.300 -0.028 0.000 1.268 123 R HN 0.051 nan 8.270 nan 0.000 0.475 124 G N -0.078 108.691 108.800 -0.051 0.000 2.362 124 G HA2 0.179 4.139 3.960 -0.000 0.000 0.517 124 G HA3 0.179 4.139 3.960 -0.000 0.000 0.517 124 G C -2.111 172.728 174.900 -0.102 0.000 1.256 124 G CA -0.396 44.662 45.100 -0.070 0.000 1.027 124 G HN 0.650 nan 8.290 nan 0.000 0.491 125 L N -0.008 121.148 121.223 -0.112 0.000 2.322 125 L HA 0.834 5.174 4.340 -0.000 0.000 0.281 125 L C -0.260 176.496 176.870 -0.190 0.000 1.014 125 L CA -0.820 53.940 54.840 -0.134 0.000 0.815 125 L CB 1.861 43.877 42.059 -0.072 0.000 1.247 125 L HN 0.766 nan 8.230 nan 0.000 0.421 126 V N 6.297 126.029 119.914 -0.303 0.000 2.540 126 V HA 0.507 4.627 4.120 -0.000 0.000 0.302 126 V C -0.380 175.638 176.094 -0.127 0.000 1.035 126 V CA -0.558 61.567 62.300 -0.291 0.000 0.873 126 V CB 1.815 33.295 31.823 -0.571 0.000 0.992 126 V HN 0.589 nan 8.190 nan 0.000 0.428 127 L N 5.216 126.418 121.223 -0.035 0.000 2.333 127 L HA 0.674 5.014 4.340 -0.000 0.000 0.280 127 L C -0.772 176.139 176.870 0.068 0.000 1.004 127 L CA -0.811 54.045 54.840 0.027 0.000 0.820 127 L CB 2.058 44.125 42.059 0.013 0.000 1.247 127 L HN 0.332 nan 8.230 nan 0.000 0.416 128 V N 1.831 121.805 119.914 0.101 0.000 2.384 128 V HA 0.614 4.734 4.120 -0.000 0.000 0.287 128 V C 0.253 176.386 176.094 0.066 0.000 1.020 128 V CA -0.339 62.030 62.300 0.115 0.000 0.850 128 V CB 1.742 33.657 31.823 0.154 0.000 0.987 128 V HN 0.919 nan 8.190 nan 0.000 0.436 129 T N 1.178 115.771 114.554 0.065 0.000 2.887 129 T HA 0.973 5.323 4.350 -0.000 0.000 0.292 129 T C -0.247 174.478 174.700 0.042 0.000 1.087 129 T CA -0.278 61.838 62.100 0.027 0.000 1.009 129 T CB 2.246 71.132 68.868 0.030 0.000 1.203 129 T HN 1.668 nan 8.240 nan 0.000 0.518 130 G N 1.115 109.932 108.800 0.028 0.000 2.352 130 G HA2 0.447 4.407 3.960 -0.000 0.000 0.305 130 G HA3 0.447 4.407 3.960 -0.000 0.000 0.305 130 G C -3.495 171.464 174.900 0.099 0.000 1.537 130 G CA -0.729 44.406 45.100 0.059 0.000 0.959 130 G HN 0.723 nan 8.290 nan 0.000 0.668 131 P HA 0.261 nan 4.420 nan 0.000 0.274 131 P C 0.881 178.309 177.300 0.212 0.000 1.264 131 P CA 0.138 63.353 63.100 0.192 0.000 0.795 131 P CB -0.079 31.681 31.700 0.100 0.000 1.064 132 T N -3.957 110.720 114.554 0.205 0.000 2.946 132 T HA 0.321 4.671 4.350 -0.000 0.000 0.311 132 T C 1.279 176.040 174.700 0.102 0.000 1.063 132 T CA 0.377 62.574 62.100 0.162 0.000 1.139 132 T CB -0.820 68.104 68.868 0.093 0.000 0.994 132 T HN 0.885 nan 8.240 nan 0.000 0.547 133 G N 1.777 110.633 108.800 0.093 0.000 2.153 133 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.252 133 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.252 133 G C 0.778 175.714 174.900 0.060 0.000 0.994 133 G CA 0.565 45.707 45.100 0.070 0.000 0.698 133 G HN 1.574 nan 8.290 nan 0.000 0.521 134 S N -1.060 114.679 115.700 0.065 0.000 2.575 134 S HA 0.433 4.903 4.470 -0.000 0.000 0.215 134 S C 2.093 176.722 174.600 0.048 0.000 0.966 134 S CA 1.135 59.364 58.200 0.049 0.000 0.911 134 S CB 0.455 63.685 63.200 0.050 0.000 0.780 134 S HN 2.292 nan 8.310 nan 0.000 0.514 135 G N 2.017 110.855 108.800 0.063 0.000 2.175 135 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 135 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 135 G C 0.808 175.758 174.900 0.083 0.000 0.982 135 G CA 0.354 45.497 45.100 0.072 0.000 0.641 135 G HN 0.531 nan 8.290 nan 0.000 0.527 136 K N 0.516 120.963 120.400 0.078 0.000 2.052 136 K HA -0.157 4.163 4.320 -0.000 0.000 0.215 136 K C 2.537 179.184 176.600 0.079 0.000 1.053 136 K CA 1.807 58.142 56.287 0.079 0.000 0.934 136 K CB -0.494 32.035 32.500 0.049 0.000 0.717 136 K HN 0.285 nan 8.250 nan 0.000 0.450 137 S N 0.291 116.052 115.700 0.101 0.000 2.383 137 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 137 S C 1.949 176.614 174.600 0.109 0.000 1.030 137 S CA 1.754 60.040 58.200 0.143 0.000 1.002 137 S CB -0.321 63.016 63.200 0.228 0.000 0.829 137 S HN 0.394 nan 8.310 nan 0.000 0.467 138 T N 1.063 115.687 114.554 0.116 0.000 2.812 138 T HA -0.065 4.285 4.350 -0.000 0.000 0.264 138 T C 2.007 176.624 174.700 -0.138 0.000 1.042 138 T CA 1.590 63.683 62.100 -0.011 0.000 1.140 138 T CB -0.764 68.159 68.868 0.091 0.000 0.870 138 T HN 0.394 nan 8.240 nan 0.000 0.445 139 T N 2.732 117.252 114.554 -0.056 0.000 2.635 139 T HA -0.044 4.305 4.350 -0.000 0.000 0.267 139 T C 1.984 176.619 174.700 -0.109 0.000 1.040 139 T CA 1.062 63.108 62.100 -0.090 0.000 1.156 139 T CB -0.612 68.263 68.868 0.013 0.000 0.863 139 T HN 0.221 nan 8.240 nan 0.000 0.430 140 L N 0.673 121.855 121.223 -0.068 0.000 2.012 140 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 140 L C 3.060 179.800 176.870 -0.217 0.000 1.073 140 L CA 1.421 56.189 54.840 -0.121 0.000 0.748 140 L CB -0.732 41.288 42.059 -0.065 0.000 0.891 140 L HN 0.267 nan 8.230 nan 0.000 0.431 141 A N -0.129 122.531 122.820 -0.268 0.000 1.917 141 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 141 A C 2.487 179.940 177.584 -0.218 0.000 1.182 141 A CA 2.064 53.901 52.037 -0.334 0.000 0.633 141 A CB -0.795 17.528 19.000 -1.129 0.000 0.819 141 A HN 0.463 nan 8.150 nan 0.000 0.448 142 A N -0.794 121.877 122.820 -0.247 0.000 1.898 142 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 142 A C 2.249 179.774 177.584 -0.098 0.000 1.181 142 A CA 1.752 53.686 52.037 -0.171 0.000 0.620 142 A CB -0.511 18.365 19.000 -0.207 0.000 0.819 142 A HN 0.545 nan 8.150 nan 0.000 0.442 143 M N -0.540 118.990 119.600 -0.118 0.000 2.117 143 M HA -0.087 4.393 4.480 -0.000 0.000 0.262 143 M C 2.058 178.300 176.300 -0.096 0.000 1.065 143 M CA 1.316 56.587 55.300 -0.048 0.000 1.114 143 M CB -0.484 32.096 32.600 -0.034 0.000 1.361 143 M HN 0.356 nan 8.290 nan 0.000 0.408 144 L N -0.400 120.665 121.223 -0.264 0.000 2.056 144 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 144 L C 2.061 178.805 176.870 -0.211 0.000 1.078 144 L CA 1.290 55.931 54.840 -0.332 0.000 0.749 144 L CB -0.801 40.933 42.059 -0.542 0.000 0.901 144 L HN 0.294 nan 8.230 nan 0.000 0.433 145 D N -0.495 119.856 120.400 -0.082 0.000 2.104 145 D HA -0.298 4.342 4.640 -0.000 0.000 0.194 145 D C 2.074 178.366 176.300 -0.013 0.000 0.994 145 D CA 1.361 55.363 54.000 0.003 0.000 0.830 145 D CB -0.105 40.715 40.800 0.034 0.000 0.959 145 D HN 0.302 nan 8.370 nan 0.000 0.452 146 Y N 0.793 121.036 120.300 -0.096 0.000 2.128 146 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 146 Y C 1.907 177.754 175.900 -0.090 0.000 1.154 146 Y CA 1.577 59.630 58.100 -0.078 0.000 1.149 146 Y CB -0.527 37.900 38.460 -0.056 0.000 0.976 146 Y HN 0.054 nan 8.280 nan 0.000 0.505 147 L N 0.279 121.351 121.223 -0.253 0.000 2.046 147 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 147 L C 2.417 179.096 176.870 -0.318 0.000 1.077 147 L CA 1.648 56.283 54.840 -0.342 0.000 0.747 147 L CB -0.780 41.199 42.059 -0.135 0.000 0.896 147 L HN 0.263 nan 8.230 nan 0.000 0.432 148 N N 0.341 118.905 118.700 -0.227 0.000 2.205 148 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 148 N C 1.499 176.876 175.510 -0.222 0.000 1.015 148 N CA 1.210 54.146 53.050 -0.190 0.000 0.862 148 N CB -0.160 38.255 38.487 -0.120 0.000 0.986 148 N HN 0.274 nan 8.380 nan 0.000 0.429 149 N N -1.176 117.383 118.700 -0.235 0.000 2.409 149 N HA -0.034 4.706 4.740 -0.000 0.000 0.179 149 N C 1.237 176.557 175.510 -0.316 0.000 1.032 149 N CA 1.484 54.401 53.050 -0.222 0.000 0.898 149 N CB 0.053 38.457 38.487 -0.138 0.000 0.971 149 N HN 0.552 nan 8.380 nan 0.000 0.441 150 T N -3.531 110.754 114.554 -0.449 0.000 2.989 150 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 150 T C 0.647 175.044 174.700 -0.504 0.000 0.981 150 T CA -0.057 61.763 62.100 -0.467 0.000 0.980 150 T CB 0.867 69.376 68.868 -0.600 0.000 1.133 150 T HN -0.143 nan 8.240 nan 0.000 0.489 151 K N 0.727 120.802 120.400 -0.542 0.000 2.203 151 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 151 K C -1.472 174.775 176.600 -0.588 0.000 0.944 151 K CA -0.888 55.052 56.287 -0.578 0.000 0.829 151 K CB 1.659 33.753 32.500 -0.676 0.000 1.125 151 K HN 0.142 nan 8.250 nan 0.000 0.430 152 Y N 2.136 122.319 120.300 -0.194 0.000 2.826 152 Y HA 0.136 4.686 4.550 -0.000 0.000 0.371 152 Y C 0.122 176.132 175.900 0.184 0.000 1.252 152 Y CA -0.340 57.752 58.100 -0.013 0.000 1.813 152 Y CB -0.229 38.235 38.460 0.007 0.000 1.913 152 Y HN 0.459 nan 8.280 nan 0.000 0.447 153 H N -1.085 118.022 119.070 0.061 0.000 2.771 153 H HA 0.322 4.878 4.556 -0.000 0.000 0.344 153 H C -0.780 174.619 175.328 0.119 0.000 1.260 153 H CA -1.512 54.586 56.048 0.083 0.000 1.276 153 H CB 1.050 30.839 29.762 0.046 0.000 1.881 153 H HN 0.425 nan 8.280 nan 0.000 0.615 154 H N 0.868 120.002 119.070 0.106 0.000 2.551 154 H HA 0.394 4.950 4.556 -0.000 0.000 0.321 154 H C -0.738 174.600 175.328 0.015 0.000 1.028 154 H CA -0.512 55.557 56.048 0.035 0.000 1.215 154 H CB 0.295 30.058 29.762 0.002 0.000 1.414 154 H HN 0.320 nan 8.280 nan 0.000 0.480 155 I N 6.968 127.602 120.570 0.107 0.000 2.312 155 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 155 I C -0.739 175.295 176.117 -0.138 0.000 1.008 155 I CA -0.579 60.678 61.300 -0.072 0.000 1.226 155 I CB 1.299 39.251 38.000 -0.080 0.000 1.371 155 I HN 0.399 nan 8.210 nan 0.000 0.468 156 L N 7.668 128.718 121.223 -0.289 0.000 2.322 156 L HA 0.670 5.010 4.340 -0.000 0.000 0.281 156 L C 0.022 176.831 176.870 -0.101 0.000 1.014 156 L CA 0.198 54.907 54.840 -0.219 0.000 0.815 156 L CB 1.882 43.717 42.059 -0.373 0.000 1.247 156 L HN 0.670 nan 8.230 nan 0.000 0.421 157 T N 2.928 117.458 114.554 -0.040 0.000 2.893 157 T HA 0.740 5.090 4.350 -0.000 0.000 0.291 157 T C -0.509 174.192 174.700 0.002 0.000 1.028 157 T CA -0.588 61.510 62.100 -0.004 0.000 0.995 157 T CB 1.174 70.053 68.868 0.018 0.000 1.051 157 T HN 0.486 nan 8.240 nan 0.000 0.470 158 I N 2.136 122.727 120.570 0.034 0.000 2.439 158 I HA 0.476 4.646 4.170 -0.000 0.000 0.285 158 I C -0.388 175.748 176.117 0.032 0.000 1.021 158 I CA -0.650 60.638 61.300 -0.020 0.000 1.091 158 I CB 1.700 39.706 38.000 0.011 0.000 1.242 158 I HN 0.708 nan 8.210 nan 0.000 0.439 159 E N 4.353 124.509 120.200 -0.073 0.000 2.314 159 E HA 0.365 4.715 4.350 -0.000 0.000 0.272 159 E C -1.501 175.066 176.600 -0.055 0.000 0.884 159 E CA -0.816 55.600 56.400 0.027 0.000 0.753 159 E CB 3.014 32.749 29.700 0.059 0.000 1.213 159 E HN 0.394 nan 8.360 nan 0.000 0.432 160 D N 3.148 123.593 120.400 0.076 0.000 2.400 160 D HA 0.244 4.884 4.640 -0.000 0.000 0.272 160 D C -2.321 174.052 176.300 0.121 0.000 1.220 160 D CA -1.587 52.455 54.000 0.069 0.000 0.897 160 D CB 0.798 41.682 40.800 0.141 0.000 1.134 160 D HN 0.169 nan 8.370 nan 0.000 0.507 161 P HA 0.437 nan 4.420 nan 0.000 0.283 161 P C 0.137 177.455 177.300 0.031 0.000 1.278 161 P CA -0.703 62.422 63.100 0.042 0.000 0.834 161 P CB 1.352 33.072 31.700 0.032 0.000 1.150 162 I N 1.278 121.857 120.570 0.015 0.000 2.668 162 I HA -0.092 4.077 4.170 -0.000 0.000 0.285 162 I C 1.706 177.823 176.117 -0.000 0.000 1.168 162 I CA 0.528 61.842 61.300 0.023 0.000 1.424 162 I CB 0.218 38.228 38.000 0.017 0.000 1.377 162 I HN 0.408 nan 8.210 nan 0.000 0.560 163 E N 5.153 125.363 120.200 0.017 0.000 2.033 163 E HA 0.086 4.436 4.350 -0.000 0.000 0.197 163 E C -0.244 176.260 176.600 -0.159 0.000 0.955 163 E CA 0.379 56.728 56.400 -0.084 0.000 0.855 163 E CB 0.072 29.737 29.700 -0.057 0.000 0.841 163 E HN 0.322 nan 8.360 nan 0.000 0.476 164 F N 1.513 121.427 119.950 -0.059 0.000 2.412 164 F HA 0.143 4.670 4.527 -0.000 0.000 0.348 164 F C -0.002 175.712 175.800 -0.143 0.000 1.102 164 F CA -0.451 57.458 58.000 -0.151 0.000 1.196 164 F CB 0.987 39.845 39.000 -0.236 0.000 1.144 164 F HN -0.162 nan 8.300 nan 0.000 0.541 165 V N 4.103 124.015 119.914 -0.004 0.000 2.350 165 V HA 0.229 4.349 4.120 -0.000 0.000 0.276 165 V C -0.297 175.756 176.094 -0.069 0.000 1.028 165 V CA -0.746 61.556 62.300 0.004 0.000 0.860 165 V CB 0.530 32.344 31.823 -0.016 0.000 0.990 165 V HN 0.638 nan 8.190 nan 0.000 0.453 166 H N 2.218 121.317 119.070 0.048 0.000 2.488 166 H HA 0.534 5.090 4.556 -0.000 0.000 0.347 166 H C -0.082 175.251 175.328 0.008 0.000 1.174 166 H CA -0.392 55.667 56.048 0.018 0.000 1.307 166 H CB 1.147 30.904 29.762 -0.009 0.000 1.517 166 H HN 0.682 nan 8.280 nan 0.000 0.554 167 E N 0.434 120.705 120.200 0.119 0.000 2.179 167 E HA 0.291 4.641 4.350 -0.000 0.000 0.275 167 E C -0.714 175.918 176.600 0.054 0.000 0.945 167 E CA -0.785 55.653 56.400 0.063 0.000 0.792 167 E CB 0.880 30.598 29.700 0.030 0.000 1.125 167 E HN 0.551 nan 8.360 nan 0.000 0.397 168 S N 3.768 119.491 115.700 0.037 0.000 2.466 168 S HA 0.047 4.517 4.470 -0.000 0.000 0.286 168 S C 0.240 174.845 174.600 0.008 0.000 1.221 168 S CA 0.050 58.263 58.200 0.022 0.000 1.091 168 S CB 0.482 63.695 63.200 0.022 0.000 0.956 168 S HN 0.442 nan 8.310 nan 0.000 0.501 169 K N 3.369 123.761 120.400 -0.015 0.000 3.216 169 K HA 0.226 4.546 4.320 -0.000 0.000 0.207 169 K C 1.605 178.174 176.600 -0.051 0.000 1.115 169 K CA -0.216 56.051 56.287 -0.033 0.000 1.370 169 K CB -0.069 32.398 32.500 -0.054 0.000 1.892 169 K HN 0.272 nan 8.250 nan 0.000 0.473 170 K N 0.438 120.747 120.400 -0.150 0.000 2.186 170 K HA 0.115 4.435 4.320 -0.000 0.000 0.202 170 K C 0.725 177.244 176.600 -0.134 0.000 1.052 170 K CA 0.321 56.452 56.287 -0.260 0.000 0.965 170 K CB 0.110 32.148 32.500 -0.769 0.000 0.746 170 K HN 0.170 nan 8.250 nan 0.000 0.457 171 C N 1.920 121.151 119.300 -0.113 0.000 2.539 171 C HA 0.239 4.699 4.460 -0.000 0.000 0.392 171 C C 0.288 175.296 174.990 0.031 0.000 1.269 171 C CA -1.235 57.776 59.018 -0.012 0.000 2.250 171 C CB -0.036 27.690 27.740 -0.023 0.000 2.584 171 C HN 0.328 nan 8.230 nan 0.000 0.589 172 L N 4.610 125.874 121.223 0.069 0.000 2.410 172 L HA 0.480 4.820 4.340 -0.000 0.000 0.273 172 L C -0.402 176.540 176.870 0.120 0.000 1.144 172 L CA 0.742 55.609 54.840 0.046 0.000 0.863 172 L CB 0.358 42.382 42.059 -0.057 0.000 1.140 172 L HN 0.494 nan 8.230 nan 0.000 0.463 173 V N 5.686 125.650 119.914 0.083 0.000 2.409 173 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 173 V C -0.370 175.785 176.094 0.100 0.000 1.020 173 V CA -0.688 61.667 62.300 0.092 0.000 0.848 173 V CB 1.328 33.178 31.823 0.045 0.000 0.990 173 V HN 0.800 nan 8.190 nan 0.000 0.430 174 N N 4.354 123.139 118.700 0.140 0.000 2.483 174 N HA 0.406 5.146 4.740 -0.000 0.000 0.267 174 N C -0.805 174.745 175.510 0.066 0.000 0.998 174 N CA -0.402 52.717 53.050 0.114 0.000 0.918 174 N CB 2.308 40.912 38.487 0.195 0.000 1.215 174 N HN 0.683 nan 8.380 nan 0.000 0.500 175 Q N 1.668 121.498 119.800 0.050 0.000 2.293 175 Q HA 0.465 4.804 4.340 -0.000 0.000 0.261 175 Q C -0.314 175.694 176.000 0.014 0.000 0.960 175 Q CA -0.496 55.329 55.803 0.037 0.000 0.882 175 Q CB 2.313 31.087 28.738 0.060 0.000 1.275 175 Q HN 0.191 nan 8.270 nan 0.000 0.445 176 R N 1.913 122.407 120.500 -0.010 0.000 2.409 176 R HA 0.225 4.565 4.340 -0.000 0.000 0.313 176 R C -0.873 175.382 176.300 -0.075 0.000 0.953 176 R CA -0.544 55.532 56.100 -0.040 0.000 0.849 176 R CB 1.756 32.023 30.300 -0.055 0.000 1.171 176 R HN 0.584 nan 8.270 nan 0.000 0.458 177 E N 2.948 123.111 120.200 -0.062 0.000 2.223 177 E HA 0.124 4.474 4.350 -0.000 0.000 0.282 177 E C -0.303 176.217 176.600 -0.133 0.000 1.046 177 E CA -0.485 55.871 56.400 -0.074 0.000 0.857 177 E CB 1.026 30.712 29.700 -0.023 0.000 1.055 177 E HN 0.218 nan 8.360 nan 0.000 0.409 178 V N 5.573 125.340 119.914 -0.246 0.000 2.763 178 V HA -0.040 4.080 4.120 -0.000 0.000 0.306 178 V C 0.489 176.422 176.094 -0.268 0.000 1.059 178 V CA 0.948 62.995 62.300 -0.422 0.000 1.138 178 V CB 0.208 31.578 31.823 -0.755 0.000 0.940 178 V HN 1.086 nan 8.190 nan 0.000 0.489 179 H N 0.565 119.580 119.070 -0.093 0.000 4.339 179 H HA -0.185 4.371 4.556 -0.000 0.000 0.128 179 H C 1.924 177.232 175.328 -0.033 0.000 0.719 179 H CA 1.515 57.535 56.048 -0.047 0.000 1.252 179 H CB -0.605 29.139 29.762 -0.029 0.000 0.741 179 H HN 0.560 nan 8.280 nan 0.000 0.528 180 R N 0.435 120.967 120.500 0.053 0.000 2.215 180 R HA 0.025 4.365 4.340 -0.000 0.000 0.190 180 R C 0.466 176.767 176.300 0.002 0.000 0.968 180 R CA 1.272 57.392 56.100 0.033 0.000 1.122 180 R CB 0.647 30.968 30.300 0.036 0.000 1.151 180 R HN 0.214 nan 8.270 nan 0.000 0.582 181 D N 0.048 120.433 120.400 -0.024 0.000 2.367 181 D HA 0.065 4.705 4.640 -0.000 0.000 0.207 181 D C 0.319 176.592 176.300 -0.045 0.000 1.034 181 D CA 0.566 54.549 54.000 -0.029 0.000 0.861 181 D CB 1.093 41.874 40.800 -0.031 0.000 0.943 181 D HN 0.109 nan 8.370 nan 0.000 0.515 182 T N -0.889 113.620 114.554 -0.074 0.000 2.853 182 T HA 0.335 4.685 4.350 -0.000 0.000 0.311 182 T C 0.339 174.974 174.700 -0.107 0.000 1.307 182 T CA -0.611 61.436 62.100 -0.088 0.000 1.019 182 T CB 0.928 69.724 68.868 -0.119 0.000 1.264 182 T HN -0.219 nan 8.240 nan 0.000 0.497 183 L N 1.632 122.808 121.223 -0.079 0.000 2.270 183 L HA 0.449 4.789 4.340 -0.000 0.000 0.210 183 L C 1.361 178.160 176.870 -0.118 0.000 1.104 183 L CA 0.758 55.563 54.840 -0.058 0.000 0.804 183 L CB -0.134 41.918 42.059 -0.012 0.000 0.937 183 L HN 0.826 nan 8.230 nan 0.000 0.450 184 G N -3.273 105.431 108.800 -0.159 0.000 2.466 184 G HA2 0.232 4.192 3.960 -0.000 0.000 0.291 184 G HA3 0.232 4.192 3.960 -0.000 0.000 0.291 184 G C -0.503 174.301 174.900 -0.161 0.000 1.460 184 G CA -0.721 44.272 45.100 -0.178 0.000 0.791 184 G HN -0.210 nan 8.290 nan 0.000 0.505 185 F N 0.883 120.791 119.950 -0.070 0.000 2.091 185 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 185 F C 3.112 178.900 175.800 -0.019 0.000 1.103 185 F CA 2.408 60.384 58.000 -0.039 0.000 1.228 185 F CB -0.230 38.755 39.000 -0.024 0.000 0.984 185 F HN 0.372 nan 8.300 nan 0.000 0.477 186 S N -0.289 115.517 115.700 0.175 0.000 2.359 186 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 186 S C 1.849 176.485 174.600 0.061 0.000 1.035 186 S CA 1.567 59.831 58.200 0.106 0.000 1.018 186 S CB -0.376 62.874 63.200 0.083 0.000 0.876 186 S HN 0.301 nan 8.310 nan 0.000 0.448 187 E N 1.965 122.184 120.200 0.033 0.000 2.038 187 E HA -0.032 4.318 4.350 -0.000 0.000 0.195 187 E C 2.328 178.930 176.600 0.003 0.000 1.000 187 E CA 1.299 57.706 56.400 0.011 0.000 0.803 187 E CB -0.828 28.869 29.700 -0.006 0.000 0.750 187 E HN 0.475 nan 8.360 nan 0.000 0.448 188 A N 0.557 123.366 122.820 -0.018 0.000 1.908 188 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 188 A C 2.310 179.896 177.584 0.004 0.000 1.181 188 A CA 1.379 53.401 52.037 -0.025 0.000 0.627 188 A CB -0.773 18.183 19.000 -0.073 0.000 0.818 188 A HN 0.223 nan 8.150 nan 0.000 0.445 189 L N -1.285 119.961 121.223 0.038 0.000 2.056 189 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 189 L C 2.874 179.763 176.870 0.032 0.000 1.078 189 L CA 1.316 56.183 54.840 0.045 0.000 0.749 189 L CB -0.368 41.740 42.059 0.081 0.000 0.901 189 L HN 0.352 nan 8.230 nan 0.000 0.433 190 R N -0.991 119.530 120.500 0.036 0.000 2.120 190 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 190 R C 2.434 178.747 176.300 0.022 0.000 1.123 190 R CA 1.436 57.555 56.100 0.032 0.000 0.975 190 R CB -0.247 30.073 30.300 0.032 0.000 0.866 190 R HN 0.261 nan 8.270 nan 0.000 0.446 191 S N 0.438 116.145 115.700 0.012 0.000 2.371 191 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 191 S C 2.046 176.643 174.600 -0.005 0.000 1.029 191 S CA 0.926 59.130 58.200 0.006 0.000 0.978 191 S CB -0.057 63.144 63.200 0.001 0.000 0.833 191 S HN 0.462 nan 8.310 nan 0.000 0.466 192 A N 2.039 124.845 122.820 -0.023 0.000 1.903 192 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 192 A C 1.974 179.499 177.584 -0.098 0.000 1.191 192 A CA 1.534 53.527 52.037 -0.074 0.000 0.638 192 A CB -1.037 17.908 19.000 -0.092 0.000 0.823 192 A HN 0.506 nan 8.150 nan 0.000 0.451 193 L N -1.742 119.459 121.223 -0.036 0.000 2.349 193 L HA -0.159 4.181 4.340 -0.000 0.000 0.220 193 L C 2.158 179.058 176.870 0.051 0.000 1.130 193 L CA 1.243 56.108 54.840 0.041 0.000 0.791 193 L CB -0.412 41.711 42.059 0.107 0.000 0.918 193 L HN 0.361 nan 8.230 nan 0.000 0.444 194 R N -0.490 120.024 120.500 0.023 0.000 2.432 194 R HA 0.102 4.442 4.340 -0.000 0.000 0.260 194 R C 0.567 176.886 176.300 0.032 0.000 0.935 194 R CA -0.030 56.090 56.100 0.033 0.000 1.080 194 R CB 0.387 30.704 30.300 0.028 0.000 1.155 194 R HN 0.290 nan 8.270 nan 0.000 0.531 195 E N 1.060 121.273 120.200 0.023 0.000 2.496 195 E HA 0.001 4.351 4.350 -0.000 0.000 0.202 195 E C -0.932 175.746 176.600 0.131 0.000 1.021 195 E CA -0.222 56.219 56.400 0.069 0.000 1.015 195 E CB 0.347 30.094 29.700 0.077 0.000 1.102 195 E HN 0.073 nan 8.360 nan 0.000 0.452 196 D N 2.121 122.572 120.400 0.086 0.000 2.890 196 D HA -0.129 4.511 4.640 -0.000 0.000 0.226 196 D C -2.640 173.765 176.300 0.175 0.000 1.207 196 D CA 0.309 54.380 54.000 0.119 0.000 0.764 196 D CB 0.080 40.945 40.800 0.108 0.000 0.948 196 D HN 0.139 nan 8.370 nan 0.000 0.404 197 P HA 0.323 nan 4.420 nan 0.000 0.306 197 P C -0.193 177.021 177.300 -0.144 0.000 1.385 197 P CA -0.550 62.387 63.100 -0.271 0.000 0.915 197 P CB 1.574 32.980 31.700 -0.490 0.000 1.013 198 D N 2.214 122.561 120.400 -0.088 0.000 2.117 198 D HA -0.017 4.623 4.640 -0.000 0.000 0.198 198 D C 0.412 176.717 176.300 0.008 0.000 0.982 198 D CA 1.451 55.410 54.000 -0.067 0.000 0.828 198 D CB -0.089 40.558 40.800 -0.255 0.000 0.967 198 D HN 0.364 nan 8.370 nan 0.000 0.464 199 I N 0.576 121.130 120.570 -0.027 0.000 2.466 199 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 199 I C -1.009 175.093 176.117 -0.024 0.000 1.026 199 I CA -0.509 60.824 61.300 0.054 0.000 1.078 199 I CB 2.466 40.532 38.000 0.110 0.000 1.249 199 I HN -0.180 nan 8.210 nan 0.000 0.429 200 I N 6.744 127.343 120.570 0.050 0.000 2.439 200 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 200 I C -0.943 175.238 176.117 0.107 0.000 1.021 200 I CA -0.752 60.554 61.300 0.010 0.000 1.091 200 I CB 1.925 39.905 38.000 -0.033 0.000 1.242 200 I HN 0.321 nan 8.210 nan 0.000 0.439 201 L N 9.207 130.472 121.223 0.070 0.000 2.260 201 L HA 0.488 4.828 4.340 -0.000 0.000 0.289 201 L C -0.199 176.745 176.870 0.124 0.000 1.057 201 L CA -0.286 54.617 54.840 0.105 0.000 0.811 201 L CB 1.243 43.326 42.059 0.041 0.000 1.184 201 L HN 0.437 nan 8.230 nan 0.000 0.429 202 V N 2.891 122.890 119.914 0.142 0.000 2.294 202 V HA 0.651 4.771 4.120 -0.000 0.000 0.272 202 V C 0.761 176.924 176.094 0.114 0.000 1.027 202 V CA -0.234 62.158 62.300 0.154 0.000 0.823 202 V CB 0.537 32.417 31.823 0.095 0.000 1.030 202 V HN 0.914 nan 8.190 nan 0.000 0.457 203 G N 3.478 112.408 108.800 0.217 0.000 2.526 203 G HA2 0.389 4.348 3.960 -0.000 0.000 0.293 203 G HA3 0.389 4.348 3.960 -0.000 0.000 0.293 203 G C 0.119 174.965 174.900 -0.090 0.000 0.882 203 G CA 0.893 46.076 45.100 0.139 0.000 1.656 203 G HN 1.637 nan 8.290 nan 0.000 0.474 204 E N 1.359 121.504 120.200 -0.092 0.000 7.675 204 E HA -0.171 4.179 4.350 -0.000 0.000 0.453 204 E C -0.153 176.335 176.600 -0.187 0.000 0.495 204 E CA 0.030 56.350 56.400 -0.133 0.000 0.930 204 E CB -0.793 28.840 29.700 -0.110 0.000 0.967 204 E HN 0.343 nan 8.360 nan 0.000 0.262 205 M N 4.910 124.444 119.600 -0.110 0.000 3.074 205 M HA 0.243 4.723 4.480 -0.000 0.000 0.252 205 M C 0.975 177.232 176.300 -0.072 0.000 1.181 205 M CA -0.149 55.098 55.300 -0.088 0.000 0.771 205 M CB 0.462 33.044 32.600 -0.031 0.000 1.375 205 M HN 0.620 nan 8.290 nan 0.000 0.512 206 R N 0.997 121.438 120.500 -0.098 0.000 2.040 206 R HA 0.087 4.427 4.340 -0.000 0.000 0.209 206 R C -0.497 175.731 176.300 -0.121 0.000 1.281 206 R CA 0.541 56.592 56.100 -0.082 0.000 1.064 206 R CB 0.364 30.637 30.300 -0.044 0.000 0.950 206 R HN 0.309 nan 8.270 nan 0.000 0.462 207 D N 2.225 122.554 120.400 -0.118 0.000 2.472 207 D HA -0.000 4.639 4.640 -0.000 0.000 0.248 207 D C 1.092 177.318 176.300 -0.123 0.000 1.174 207 D CA 0.176 54.111 54.000 -0.109 0.000 0.883 207 D CB 0.722 41.481 40.800 -0.068 0.000 1.149 207 D HN 0.211 nan 8.370 nan 0.000 0.488 208 L N 1.713 122.830 121.223 -0.176 0.000 2.051 208 L HA -0.270 4.070 4.340 -0.000 0.000 0.214 208 L C 2.271 179.125 176.870 -0.026 0.000 1.076 208 L CA 1.417 56.113 54.840 -0.240 0.000 0.758 208 L CB -0.379 41.470 42.059 -0.351 0.000 0.890 208 L HN 0.425 nan 8.230 nan 0.000 0.433 209 E N 0.054 120.255 120.200 0.002 0.000 2.077 209 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 209 E C 2.050 178.685 176.600 0.059 0.000 0.989 209 E CA 1.898 58.331 56.400 0.055 0.000 0.800 209 E CB -0.219 29.510 29.700 0.048 0.000 0.746 209 E HN 0.314 nan 8.360 nan 0.000 0.452 210 T N 0.690 115.256 114.554 0.020 0.000 2.665 210 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 210 T C 1.892 176.610 174.700 0.030 0.000 1.035 210 T CA 1.716 63.819 62.100 0.005 0.000 1.151 210 T CB -0.330 68.463 68.868 -0.124 0.000 0.862 210 T HN 0.174 nan 8.240 nan 0.000 0.438 211 I N 0.344 120.943 120.570 0.047 0.000 2.179 211 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 211 I C 2.856 179.072 176.117 0.166 0.000 1.088 211 I CA 1.323 62.695 61.300 0.120 0.000 1.357 211 I CB -0.362 37.759 38.000 0.202 0.000 1.051 211 I HN 0.118 nan 8.210 nan 0.000 0.409 212 R N 0.651 121.281 120.500 0.217 0.000 2.094 212 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 212 R C 2.350 178.702 176.300 0.085 0.000 1.137 212 R CA 1.609 57.801 56.100 0.152 0.000 0.943 212 R CB -0.563 29.834 30.300 0.162 0.000 0.850 212 R HN 0.347 nan 8.270 nan 0.000 0.433 213 L N -0.147 121.126 121.223 0.083 0.000 2.093 213 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 213 L C 2.712 179.621 176.870 0.066 0.000 1.085 213 L CA 1.109 55.990 54.840 0.069 0.000 0.755 213 L CB -0.590 41.512 42.059 0.072 0.000 0.904 213 L HN 0.269 nan 8.230 nan 0.000 0.435 214 A N 0.417 123.275 122.820 0.065 0.000 1.883 214 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 214 A C 2.260 179.872 177.584 0.048 0.000 1.186 214 A CA 1.620 53.691 52.037 0.057 0.000 0.624 214 A CB -0.776 18.252 19.000 0.046 0.000 0.822 214 A HN 0.344 nan 8.150 nan 0.000 0.444 215 L N -0.843 120.404 121.223 0.041 0.000 2.017 215 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 215 L C 2.848 179.726 176.870 0.012 0.000 1.073 215 L CA 1.817 56.666 54.840 0.016 0.000 0.745 215 L CB -1.066 40.990 42.059 -0.005 0.000 0.894 215 L HN 0.365 nan 8.230 nan 0.000 0.432 216 T N 0.071 114.638 114.554 0.022 0.000 2.665 216 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 216 T C 1.992 176.716 174.700 0.041 0.000 1.035 216 T CA 1.601 63.714 62.100 0.023 0.000 1.151 216 T CB -0.380 68.508 68.868 0.033 0.000 0.862 216 T HN 0.478 nan 8.240 nan 0.000 0.438 217 A N 1.234 124.101 122.820 0.078 0.000 1.940 217 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 217 A C 2.600 180.264 177.584 0.132 0.000 1.176 217 A CA 1.962 54.094 52.037 0.159 0.000 0.631 217 A CB -1.018 18.072 19.000 0.150 0.000 0.814 217 A HN 0.541 nan 8.150 nan 0.000 0.446 218 A N -0.473 122.381 122.820 0.056 0.000 1.854 218 A HA -0.117 4.203 4.320 -0.000 0.000 0.214 218 A C 2.040 179.605 177.584 -0.031 0.000 1.192 218 A CA 1.600 53.645 52.037 0.012 0.000 0.611 218 A CB -0.603 18.392 19.000 -0.008 0.000 0.832 218 A HN 0.634 nan 8.150 nan 0.000 0.442 219 E N -0.843 119.338 120.200 -0.031 0.000 2.097 219 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 219 E C 1.898 178.454 176.600 -0.073 0.000 1.000 219 E CA 1.637 58.008 56.400 -0.047 0.000 0.804 219 E CB -0.255 29.422 29.700 -0.038 0.000 0.740 219 E HN 0.489 nan 8.360 nan 0.000 0.454 220 T N -1.673 112.831 114.554 -0.083 0.000 2.977 220 T HA -0.034 4.316 4.350 -0.000 0.000 0.271 220 T C 1.046 175.589 174.700 -0.261 0.000 1.105 220 T CA 1.498 63.513 62.100 -0.142 0.000 1.116 220 T CB -0.201 68.600 68.868 -0.111 0.000 0.878 220 T HN 0.532 nan 8.240 nan 0.000 0.509 221 G N -0.294 108.343 108.800 -0.272 0.000 2.198 221 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.156 221 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.156 221 G C -0.159 174.577 174.900 -0.274 0.000 1.012 221 G CA -0.220 44.724 45.100 -0.260 0.000 0.692 221 G HN 0.636 nan 8.290 nan 0.000 0.492 222 H N -0.850 118.205 119.070 -0.025 0.000 2.544 222 H HA 0.608 5.164 4.556 -0.000 0.000 0.365 222 H C 0.119 175.432 175.328 -0.025 0.000 1.268 222 H CA -0.637 55.395 56.048 -0.026 0.000 1.400 222 H CB 1.477 31.225 29.762 -0.023 0.000 1.538 222 H HN 0.166 nan 8.280 nan 0.000 0.597 223 L N 2.280 123.581 121.223 0.131 0.000 2.268 223 L HA 0.242 4.582 4.340 -0.000 0.000 0.289 223 L C -1.156 175.753 176.870 0.066 0.000 1.064 223 L CA -0.211 54.662 54.840 0.056 0.000 0.824 223 L CB -0.055 42.060 42.059 0.092 0.000 1.202 223 L HN 0.338 nan 8.230 nan 0.000 0.433 224 V N 6.199 126.104 119.914 -0.015 0.000 2.427 224 V HA 0.414 4.534 4.120 -0.000 0.000 0.286 224 V C -0.284 175.767 176.094 -0.072 0.000 1.034 224 V CA -0.333 61.983 62.300 0.027 0.000 0.893 224 V CB 1.225 33.066 31.823 0.030 0.000 0.982 224 V HN 0.502 nan 8.190 nan 0.000 0.452 225 F N 2.693 122.654 119.950 0.018 0.000 2.426 225 F HA 0.769 5.296 4.527 -0.000 0.000 0.348 225 F C 0.768 176.579 175.800 0.018 0.000 1.124 225 F CA -0.145 57.866 58.000 0.019 0.000 1.008 225 F CB 2.012 41.022 39.000 0.017 0.000 1.139 225 F HN 0.635 nan 8.300 nan 0.000 0.452 226 G N 0.839 109.732 108.800 0.154 0.000 2.816 226 G HA2 0.727 4.687 3.960 -0.000 0.000 0.288 226 G HA3 0.727 4.687 3.960 -0.000 0.000 0.288 226 G C -1.164 173.777 174.900 0.069 0.000 1.334 226 G CA -0.791 44.363 45.100 0.089 0.000 0.978 226 G HN 0.569 nan 8.290 nan 0.000 0.493 227 T N -2.318 112.245 114.554 0.015 0.000 2.883 227 T HA 0.809 5.159 4.350 -0.000 0.000 0.296 227 T C -0.702 173.955 174.700 -0.072 0.000 1.117 227 T CA -0.747 61.340 62.100 -0.023 0.000 1.006 227 T CB 1.842 70.680 68.868 -0.049 0.000 1.191 227 T HN 0.501 nan 8.240 nan 0.000 0.508 228 L N -0.403 120.755 121.223 -0.109 0.000 2.502 228 L HA 0.437 4.777 4.340 -0.000 0.000 0.253 228 L C -0.472 176.268 176.870 -0.216 0.000 1.070 228 L CA -1.145 53.623 54.840 -0.119 0.000 0.871 228 L CB 2.302 44.354 42.059 -0.013 0.000 1.487 228 L HN 0.884 nan 8.230 nan 0.000 0.408 229 H N -1.117 117.965 119.070 0.021 0.000 2.568 229 H HA 0.139 4.695 4.556 -0.000 0.000 0.302 229 H C 0.018 175.360 175.328 0.023 0.000 1.065 229 H CA -0.132 55.930 56.048 0.023 0.000 1.140 229 H CB -0.043 29.728 29.762 0.015 0.000 1.474 229 H HN 0.466 nan 8.280 nan 0.000 0.545 230 T N -2.394 112.216 114.554 0.094 0.000 2.902 230 T HA 0.199 4.549 4.350 -0.000 0.000 0.280 230 T C 1.421 176.158 174.700 0.063 0.000 0.992 230 T CA -0.314 61.830 62.100 0.074 0.000 1.015 230 T CB 1.771 70.672 68.868 0.056 0.000 1.044 230 T HN 0.283 nan 8.240 nan 0.000 0.520 231 T N -2.605 111.981 114.554 0.054 0.000 3.044 231 T HA 0.411 4.761 4.350 -0.000 0.000 0.260 231 T C 0.484 175.217 174.700 0.055 0.000 1.019 231 T CA 0.036 62.166 62.100 0.051 0.000 0.921 231 T CB -0.407 68.485 68.868 0.040 0.000 1.053 231 T HN 1.015 nan 8.240 nan 0.000 0.533 232 S N -0.819 114.916 115.700 0.058 0.000 2.565 232 S HA 0.757 5.227 4.470 -0.000 0.000 0.269 232 S C 1.139 175.782 174.600 0.071 0.000 1.153 232 S CA -0.404 57.841 58.200 0.074 0.000 0.835 232 S CB 1.116 64.359 63.200 0.072 0.000 1.122 232 S HN 0.232 nan 8.310 nan 0.000 0.462 233 A N 1.662 124.531 122.820 0.083 0.000 1.883 233 A HA 0.202 4.522 4.320 -0.000 0.000 0.217 233 A C 2.350 179.969 177.584 0.058 0.000 1.186 233 A CA 2.369 54.444 52.037 0.063 0.000 0.624 233 A CB -1.704 17.329 19.000 0.055 0.000 0.822 233 A HN 1.670 nan 8.150 nan 0.000 0.444 234 A N -0.145 122.719 122.820 0.074 0.000 1.851 234 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 234 A C 2.109 179.717 177.584 0.040 0.000 1.195 234 A CA 2.014 54.085 52.037 0.056 0.000 0.622 234 A CB -0.564 18.471 19.000 0.059 0.000 0.831 234 A HN 0.545 nan 8.150 nan 0.000 0.444 235 K N -0.861 119.561 120.400 0.036 0.000 2.103 235 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 235 K C 2.090 178.712 176.600 0.036 0.000 1.048 235 K CA 1.729 58.034 56.287 0.031 0.000 0.930 235 K CB -0.427 32.089 32.500 0.028 0.000 0.716 235 K HN 0.519 nan 8.250 nan 0.000 0.444 236 T N 1.560 116.138 114.554 0.040 0.000 2.684 236 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 236 T C 1.879 176.601 174.700 0.037 0.000 1.036 236 T CA 1.281 63.404 62.100 0.039 0.000 1.148 236 T CB -0.190 68.700 68.868 0.037 0.000 0.863 236 T HN 0.145 nan 8.240 nan 0.000 0.436 237 I N 1.151 121.741 120.570 0.034 0.000 2.202 237 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 237 I C 2.367 178.507 176.117 0.037 0.000 1.091 237 I CA 1.099 62.417 61.300 0.032 0.000 1.368 237 I CB -0.417 37.598 38.000 0.024 0.000 1.058 237 I HN 0.129 nan 8.210 nan 0.000 0.410 238 D N 0.740 121.161 120.400 0.035 0.000 2.116 238 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 238 D C 2.233 178.562 176.300 0.048 0.000 0.998 238 D CA 1.037 55.059 54.000 0.037 0.000 0.836 238 D CB -0.400 40.417 40.800 0.029 0.000 0.951 238 D HN 0.123 nan 8.370 nan 0.000 0.449 239 R N 1.100 121.627 120.500 0.046 0.000 2.083 239 R HA -0.107 4.233 4.340 -0.000 0.000 0.237 239 R C 2.252 178.595 176.300 0.070 0.000 1.137 239 R CA 0.730 56.859 56.100 0.048 0.000 0.951 239 R CB -0.828 29.497 30.300 0.043 0.000 0.851 239 R HN 0.120 nan 8.270 nan 0.000 0.434 240 V N 0.297 120.260 119.914 0.083 0.000 2.407 240 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 240 V C 2.504 178.732 176.094 0.224 0.000 1.055 240 V CA 1.590 63.971 62.300 0.134 0.000 1.049 240 V CB -0.280 31.603 31.823 0.101 0.000 0.662 240 V HN 0.090 nan 8.190 nan 0.000 0.455 241 V N -0.314 119.690 119.914 0.150 0.000 2.379 241 V HA -0.145 3.974 4.120 -0.000 0.000 0.243 241 V C 2.255 178.470 176.094 0.201 0.000 1.035 241 V CA 1.759 64.155 62.300 0.161 0.000 1.035 241 V CB -0.625 31.237 31.823 0.065 0.000 0.673 241 V HN 0.492 nan 8.190 nan 0.000 0.457 242 D N 0.962 121.434 120.400 0.120 0.000 2.133 242 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 242 D C 2.184 178.534 176.300 0.084 0.000 0.997 242 D CA 1.943 55.995 54.000 0.087 0.000 0.840 242 D CB -0.541 40.289 40.800 0.050 0.000 0.947 242 D HN 0.494 nan 8.370 nan 0.000 0.452 243 V N -1.571 118.379 119.914 0.060 0.000 2.688 243 V HA -0.154 3.966 4.120 -0.000 0.000 0.256 243 V C 1.011 177.023 176.094 -0.135 0.000 1.084 243 V CA 0.860 63.120 62.300 -0.067 0.000 1.103 243 V CB -1.146 30.569 31.823 -0.180 0.000 0.688 243 V HN -0.121 nan 8.190 nan 0.000 0.480 244 F N 2.280 122.231 119.950 0.001 0.000 2.382 244 F HA 0.565 5.092 4.527 -0.000 0.000 0.331 244 F C -1.606 174.195 175.800 0.002 0.000 1.121 244 F CA -2.585 55.416 58.000 0.001 0.000 1.183 244 F CB 0.419 39.419 39.000 0.000 0.000 1.207 244 F HN -0.024 nan 8.300 nan 0.000 0.555 245 P HA 0.057 nan 4.420 nan 0.000 0.272 245 P C -0.096 177.270 177.300 0.111 0.000 1.230 245 P CA 0.002 63.169 63.100 0.111 0.000 0.788 245 P CB 0.867 32.618 31.700 0.085 0.000 0.949 246 A N 3.068 125.929 122.820 0.068 0.000 1.896 246 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 246 A C 1.948 179.557 177.584 0.041 0.000 1.206 246 A CA 2.314 54.380 52.037 0.049 0.000 0.647 246 A CB -1.522 17.497 19.000 0.032 0.000 0.828 246 A HN 0.723 nan 8.150 nan 0.000 0.455 247 E N -0.124 120.100 120.200 0.040 0.000 2.267 247 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 247 E C 1.474 178.085 176.600 0.018 0.000 0.998 247 E CA 1.662 58.078 56.400 0.026 0.000 0.830 247 E CB -0.366 29.351 29.700 0.028 0.000 0.751 247 E HN 0.831 nan 8.360 nan 0.000 0.491 248 E N 0.372 120.595 120.200 0.037 0.000 2.498 248 E HA 0.057 4.407 4.350 -0.000 0.000 0.203 248 E C 1.508 178.047 176.600 -0.102 0.000 1.013 248 E CA -0.195 56.200 56.400 -0.009 0.000 0.927 248 E CB 0.347 30.099 29.700 0.086 0.000 1.012 248 E HN 0.164 nan 8.360 nan 0.000 0.482 249 K N 0.334 120.715 120.400 -0.031 0.000 2.025 249 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 249 K C 2.144 178.689 176.600 -0.092 0.000 1.049 249 K CA 1.119 57.376 56.287 -0.050 0.000 0.933 249 K CB -0.065 32.446 32.500 0.019 0.000 0.714 249 K HN 0.039 nan 8.250 nan 0.000 0.438 250 A N 2.348 125.130 122.820 -0.064 0.000 1.883 250 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 250 A C 2.278 179.809 177.584 -0.087 0.000 1.186 250 A CA 2.210 54.211 52.037 -0.060 0.000 0.624 250 A CB -0.720 18.256 19.000 -0.040 0.000 0.822 250 A HN 0.487 nan 8.150 nan 0.000 0.444 251 M N -1.125 118.409 119.600 -0.109 0.000 2.159 251 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 251 M C 1.769 177.967 176.300 -0.170 0.000 1.063 251 M CA 2.182 57.409 55.300 -0.122 0.000 1.110 251 M CB -0.686 31.845 32.600 -0.114 0.000 1.374 251 M HN 0.028 nan 8.290 nan 0.000 0.411 252 V N 1.261 121.012 119.914 -0.271 0.000 2.295 252 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 252 V C 2.828 178.816 176.094 -0.177 0.000 1.049 252 V CA 2.491 64.588 62.300 -0.339 0.000 1.024 252 V CB -1.026 30.387 31.823 -0.683 0.000 0.648 252 V HN 0.632 nan 8.190 nan 0.000 0.447 253 R N 0.865 121.287 120.500 -0.130 0.000 2.091 253 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 253 R C 2.540 178.802 176.300 -0.063 0.000 1.136 253 R CA 2.225 58.282 56.100 -0.072 0.000 0.959 253 R CB -0.398 29.873 30.300 -0.050 0.000 0.856 253 R HN 0.684 nan 8.270 nan 0.000 0.437 254 S N 0.277 115.935 115.700 -0.070 0.000 2.345 254 S HA -0.159 4.311 4.470 -0.000 0.000 0.219 254 S C 2.190 176.756 174.600 -0.058 0.000 1.031 254 S CA 1.237 59.403 58.200 -0.056 0.000 0.984 254 S CB -0.404 62.765 63.200 -0.053 0.000 0.874 254 S HN 0.345 nan 8.310 nan 0.000 0.451 255 M N 0.581 120.137 119.600 -0.073 0.000 2.089 255 M HA -0.127 4.353 4.480 -0.000 0.000 0.257 255 M C 2.359 178.625 176.300 -0.056 0.000 1.071 255 M CA 1.762 57.022 55.300 -0.066 0.000 1.096 255 M CB -0.689 31.862 32.600 -0.082 0.000 1.330 255 M HN 0.406 nan 8.290 nan 0.000 0.403 256 L N 0.333 121.521 121.223 -0.059 0.000 2.056 256 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 256 L C 2.743 179.591 176.870 -0.037 0.000 1.078 256 L CA 2.255 57.070 54.840 -0.042 0.000 0.749 256 L CB -0.715 41.323 42.059 -0.035 0.000 0.901 256 L HN 0.410 nan 8.230 nan 0.000 0.433 257 S N -1.028 114.650 115.700 -0.037 0.000 2.359 257 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 257 S C 1.816 176.396 174.600 -0.034 0.000 1.035 257 S CA 1.281 59.462 58.200 -0.032 0.000 1.018 257 S CB -0.682 62.500 63.200 -0.030 0.000 0.876 257 S HN 0.538 nan 8.310 nan 0.000 0.448 258 E N 2.036 122.214 120.200 -0.037 0.000 2.047 258 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 258 E C 2.606 179.182 176.600 -0.040 0.000 0.987 258 E CA 1.609 57.987 56.400 -0.037 0.000 0.799 258 E CB -0.830 28.847 29.700 -0.038 0.000 0.752 258 E HN 0.840 nan 8.360 nan 0.000 0.449 259 S N 0.205 115.880 115.700 -0.042 0.000 2.486 259 S HA 0.041 4.511 4.470 -0.000 0.000 0.220 259 S C 0.981 175.550 174.600 -0.052 0.000 1.011 259 S CA -0.406 57.766 58.200 -0.046 0.000 0.921 259 S CB -0.202 62.972 63.200 -0.043 0.000 0.785 259 S HN 0.102 nan 8.310 nan 0.000 0.517 260 L N 2.616 123.810 121.223 -0.047 0.000 2.462 260 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 260 L C 1.088 177.921 176.870 -0.060 0.000 1.166 260 L CA 0.408 55.216 54.840 -0.053 0.000 0.880 260 L CB 0.546 42.582 42.059 -0.039 0.000 1.142 260 L HN 0.124 nan 8.230 nan 0.000 0.473 261 Q N 2.221 121.973 119.800 -0.081 0.000 2.390 261 Q HA 0.257 4.597 4.340 -0.000 0.000 0.216 261 Q C 0.195 176.148 176.000 -0.080 0.000 0.916 261 Q CA 0.555 56.308 55.803 -0.084 0.000 0.911 261 Q CB 0.674 29.347 28.738 -0.108 0.000 1.035 261 Q HN 0.725 nan 8.270 nan 0.000 0.541 262 S N -0.777 114.872 115.700 -0.085 0.000 2.567 262 S HA 0.547 5.017 4.470 -0.000 0.000 0.270 262 S C -1.801 172.768 174.600 -0.051 0.000 1.152 262 S CA -0.617 57.541 58.200 -0.072 0.000 0.835 262 S CB 1.679 64.828 63.200 -0.085 0.000 1.115 262 S HN -0.104 nan 8.310 nan 0.000 0.459 263 V N 3.434 123.329 119.914 -0.032 0.000 2.638 263 V HA 0.601 4.721 4.120 -0.000 0.000 0.306 263 V C -0.929 175.173 176.094 0.013 0.000 1.052 263 V CA -0.509 61.791 62.300 -0.001 0.000 0.885 263 V CB 1.646 33.475 31.823 0.009 0.000 0.999 263 V HN 0.812 nan 8.190 nan 0.000 0.424 264 I N 3.422 124.023 120.570 0.052 0.000 2.420 264 I HA 0.424 4.594 4.170 -0.000 0.000 0.282 264 I C -0.066 176.129 176.117 0.129 0.000 1.019 264 I CA 0.012 61.369 61.300 0.096 0.000 1.130 264 I CB 1.741 39.828 38.000 0.145 0.000 1.262 264 I HN 0.511 nan 8.210 nan 0.000 0.454 265 S N 5.881 121.654 115.700 0.122 0.000 2.475 265 S HA 0.555 5.025 4.470 -0.000 0.000 0.298 265 S C -0.615 174.057 174.600 0.119 0.000 1.119 265 S CA -0.605 57.659 58.200 0.107 0.000 1.085 265 S CB 1.947 65.196 63.200 0.081 0.000 1.028 265 S HN 0.614 nan 8.310 nan 0.000 0.489 266 Q N 0.994 120.848 119.800 0.089 0.000 2.421 266 Q HA 0.675 5.015 4.340 -0.000 0.000 0.280 266 Q C -1.431 174.565 176.000 -0.005 0.000 1.085 266 Q CA -0.507 55.318 55.803 0.035 0.000 0.807 266 Q CB 2.267 31.067 28.738 0.102 0.000 1.405 266 Q HN 0.629 nan 8.270 nan 0.000 0.419 267 T N 1.761 116.275 114.554 -0.067 0.000 2.894 267 T HA 0.552 4.902 4.350 -0.000 0.000 0.309 267 T C -1.578 173.082 174.700 -0.066 0.000 1.208 267 T CA -0.505 61.572 62.100 -0.038 0.000 1.016 267 T CB 1.015 69.874 68.868 -0.014 0.000 1.192 267 T HN 0.522 nan 8.240 nan 0.000 0.491 268 L N 3.962 125.167 121.223 -0.030 0.000 2.322 268 L HA 0.678 5.018 4.340 -0.000 0.000 0.279 268 L C -0.496 176.365 176.870 -0.015 0.000 1.036 268 L CA -0.937 53.887 54.840 -0.027 0.000 0.807 268 L CB 1.487 43.543 42.059 -0.005 0.000 1.226 268 L HN 0.540 nan 8.230 nan 0.000 0.433 269 I N 2.370 122.931 120.570 -0.016 0.000 2.498 269 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 269 I C -0.077 176.039 176.117 -0.001 0.000 1.032 269 I CA -0.873 60.423 61.300 -0.007 0.000 1.073 269 I CB 2.170 40.164 38.000 -0.009 0.000 1.251 269 I HN 0.529 nan 8.210 nan 0.000 0.426 270 K N 5.972 126.374 120.400 0.003 0.000 2.437 270 K HA -0.028 4.292 4.320 -0.000 0.000 0.277 270 K C -0.003 176.600 176.600 0.005 0.000 1.073 270 K CA 0.242 56.532 56.287 0.006 0.000 1.105 270 K CB 0.373 32.877 32.500 0.008 0.000 0.881 270 K HN 0.446 nan 8.250 nan 0.000 0.475 271 K N 4.976 125.379 120.400 0.005 0.000 2.322 271 K HA 0.100 4.420 4.320 -0.000 0.000 0.283 271 K C 0.010 176.614 176.600 0.006 0.000 1.042 271 K CA -0.426 55.864 56.287 0.005 0.000 0.958 271 K CB 0.556 33.059 32.500 0.005 0.000 0.984 271 K HN 0.610 nan 8.250 nan 0.000 0.473 272 I N 3.975 124.548 120.570 0.006 0.000 2.683 272 I HA -0.028 4.142 4.170 -0.000 0.000 0.286 272 I C 0.951 177.072 176.117 0.006 0.000 1.175 272 I CA 1.607 62.911 61.300 0.006 0.000 1.429 272 I CB 0.189 38.193 38.000 0.007 0.000 1.371 272 I HN 1.054 nan 8.210 nan 0.000 0.569 273 G N 4.000 112.804 108.800 0.006 0.000 2.143 273 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.248 273 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.248 273 G C 0.438 175.341 174.900 0.005 0.000 0.991 273 G CA 0.034 45.138 45.100 0.005 0.000 0.689 273 G HN 1.786 nan 8.290 nan 0.000 0.522 274 G N -2.223 106.580 108.800 0.005 0.000 2.592 274 G HA2 0.592 4.552 3.960 -0.000 0.000 0.685 274 G HA3 0.592 4.552 3.960 -0.000 0.000 0.685 274 G C 1.079 175.982 174.900 0.005 0.000 1.278 274 G CA 0.940 46.043 45.100 0.005 0.000 0.822 274 G HN 2.596 nan 8.290 nan 0.000 0.652 275 G N 0.250 109.053 108.800 0.005 0.000 2.741 275 G HA2 0.285 4.245 3.960 -0.000 0.000 0.222 275 G HA3 0.285 4.245 3.960 -0.000 0.000 0.222 275 G C -0.247 174.657 174.900 0.006 0.000 1.364 275 G CA 0.798 45.901 45.100 0.005 0.000 0.866 275 G HN 1.643 nan 8.290 nan 0.000 0.555 276 R N -1.885 118.619 120.500 0.006 0.000 2.867 276 R HA 0.842 5.182 4.340 -0.000 0.000 0.268 276 R C -0.523 175.778 176.300 0.002 0.000 1.014 276 R CA -0.403 55.700 56.100 0.004 0.000 0.946 276 R CB 2.271 32.575 30.300 0.005 0.000 1.208 276 R HN 1.181 nan 8.270 nan 0.000 0.477 277 V N 0.083 119.995 119.914 -0.003 0.000 2.925 277 V HA 0.848 4.968 4.120 -0.000 0.000 0.311 277 V C -1.123 174.954 176.094 -0.030 0.000 1.104 277 V CA -0.749 61.548 62.300 -0.005 0.000 0.954 277 V CB 2.059 33.884 31.823 0.004 0.000 1.022 277 V HN 0.922 nan 8.190 nan 0.000 0.427 278 A N 4.435 127.228 122.820 -0.044 0.000 2.327 278 A HA 0.921 5.240 4.320 -0.000 0.000 0.283 278 A C 0.091 177.515 177.584 -0.268 0.000 1.127 278 A CA 0.175 52.110 52.037 -0.170 0.000 0.810 278 A CB 0.951 19.846 19.000 -0.174 0.000 1.066 278 A HN 1.942 nan 8.150 nan 0.000 0.492 279 A N 2.403 125.006 122.820 -0.362 0.000 2.365 279 A HA 0.758 5.078 4.320 -0.000 0.000 0.318 279 A C -0.638 176.688 177.584 -0.429 0.000 1.091 279 A CA -0.599 51.277 52.037 -0.269 0.000 0.763 279 A CB 0.837 19.782 19.000 -0.090 0.000 1.248 279 A HN 0.928 nan 8.150 nan 0.000 0.442 280 H N 0.928 120.053 119.070 0.090 0.000 2.679 280 H HA 0.363 4.919 4.556 -0.000 0.000 0.360 280 H C -0.993 174.370 175.328 0.058 0.000 1.105 280 H CA -0.467 55.640 56.048 0.099 0.000 1.196 280 H CB 2.100 31.966 29.762 0.173 0.000 1.636 280 H HN 0.860 nan 8.280 nan 0.000 0.531 281 E N 3.225 123.519 120.200 0.156 0.000 2.249 281 E HA 0.448 4.798 4.350 -0.000 0.000 0.280 281 E C -0.948 175.692 176.600 0.066 0.000 1.016 281 E CA -0.539 55.917 56.400 0.094 0.000 0.830 281 E CB 0.823 30.578 29.700 0.092 0.000 1.081 281 E HN 0.451 nan 8.360 nan 0.000 0.395 282 I N 5.125 125.694 120.570 -0.000 0.000 2.478 282 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 282 I C -0.449 175.626 176.117 -0.069 0.000 1.042 282 I CA -0.633 60.629 61.300 -0.063 0.000 1.067 282 I CB 1.725 39.627 38.000 -0.163 0.000 1.233 282 I HN 0.531 nan 8.210 nan 0.000 0.431 283 M N 7.295 126.859 119.600 -0.058 0.000 2.456 283 M HA 0.623 5.103 4.480 -0.000 0.000 0.324 283 M C -1.740 174.519 176.300 -0.068 0.000 1.124 283 M CA -0.547 54.720 55.300 -0.055 0.000 0.959 283 M CB 2.213 34.796 32.600 -0.028 0.000 1.692 283 M HN 0.518 nan 8.290 nan 0.000 0.444 284 I N 2.490 123.019 120.570 -0.068 0.000 2.433 284 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 284 I C 0.715 176.800 176.117 -0.053 0.000 1.001 284 I CA -0.803 60.456 61.300 -0.068 0.000 1.119 284 I CB 2.156 40.109 38.000 -0.077 0.000 1.289 284 I HN 0.889 nan 8.210 nan 0.000 0.438 285 G N 4.449 113.218 108.800 -0.051 0.000 2.821 285 G HA2 0.248 4.208 3.960 -0.000 0.000 0.289 285 G HA3 0.248 4.208 3.960 -0.000 0.000 0.289 285 G C 0.389 175.266 174.900 -0.038 0.000 0.771 285 G CA -0.210 44.865 45.100 -0.043 0.000 1.908 285 G HN 0.647 nan 8.290 nan 0.000 0.539 286 T N 0.440 114.973 114.554 -0.035 0.000 2.899 286 T HA 0.450 4.799 4.350 -0.000 0.000 0.284 286 T C -0.829 173.855 174.700 -0.026 0.000 1.004 286 T CA -1.688 60.393 62.100 -0.031 0.000 1.043 286 T CB 2.402 71.252 68.868 -0.031 0.000 1.013 286 T HN 0.074 nan 8.240 nan 0.000 0.518 287 P HA -0.247 nan 4.420 nan 0.000 0.217 287 P C 1.621 178.910 177.300 -0.019 0.000 1.158 287 P CA 2.005 65.093 63.100 -0.021 0.000 0.887 287 P CB -0.427 31.261 31.700 -0.019 0.000 0.792 288 A N -0.181 122.628 122.820 -0.019 0.000 1.865 288 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 288 A C 2.439 180.014 177.584 -0.015 0.000 1.191 288 A CA 1.812 53.839 52.037 -0.016 0.000 0.623 288 A CB -1.573 17.417 19.000 -0.017 0.000 0.826 288 A HN 0.142 nan 8.150 nan 0.000 0.444 289 I N -0.951 119.608 120.570 -0.018 0.000 2.226 289 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 289 I C 2.760 178.868 176.117 -0.015 0.000 1.100 289 I CA 1.378 62.669 61.300 -0.016 0.000 1.374 289 I CB -0.384 37.604 38.000 -0.020 0.000 1.057 289 I HN 0.305 nan 8.210 nan 0.000 0.413 290 R N 0.556 121.045 120.500 -0.019 0.000 2.091 290 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 290 R C 2.109 178.398 176.300 -0.017 0.000 1.136 290 R CA 1.729 57.817 56.100 -0.020 0.000 0.959 290 R CB -0.502 29.784 30.300 -0.023 0.000 0.856 290 R HN 0.346 nan 8.270 nan 0.000 0.437 291 N N 0.654 119.345 118.700 -0.015 0.000 2.084 291 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 291 N C 1.745 177.249 175.510 -0.009 0.000 1.030 291 N CA 1.050 54.093 53.050 -0.013 0.000 0.849 291 N CB -0.229 38.251 38.487 -0.011 0.000 1.012 291 N HN 0.124 nan 8.380 nan 0.000 0.423 292 L N 0.331 121.549 121.223 -0.007 0.000 2.013 292 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 292 L C 2.030 178.899 176.870 -0.002 0.000 1.073 292 L CA 1.129 55.967 54.840 -0.002 0.000 0.753 292 L CB -0.524 41.536 42.059 0.002 0.000 0.890 292 L HN 0.215 nan 8.230 nan 0.000 0.432 293 I N -0.640 119.927 120.570 -0.006 0.000 2.142 293 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 293 I C 2.851 178.961 176.117 -0.012 0.000 1.078 293 I CA 1.248 62.544 61.300 -0.007 0.000 1.343 293 I CB -0.352 37.641 38.000 -0.011 0.000 1.046 293 I HN 0.222 nan 8.210 nan 0.000 0.405 294 R N 1.216 121.707 120.500 -0.015 0.000 2.081 294 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 294 R C 1.864 178.155 176.300 -0.015 0.000 1.131 294 R CA 1.602 57.691 56.100 -0.018 0.000 0.960 294 R CB -0.034 30.254 30.300 -0.020 0.000 0.856 294 R HN 0.396 nan 8.270 nan 0.000 0.436 295 E N -0.207 119.987 120.200 -0.010 0.000 2.489 295 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 295 E C -0.380 176.218 176.600 -0.005 0.000 1.057 295 E CA 0.121 56.516 56.400 -0.008 0.000 0.866 295 E CB 0.340 30.036 29.700 -0.006 0.000 0.916 295 E HN 0.253 nan 8.360 nan 0.000 0.500 296 D N 0.939 121.336 120.400 -0.004 0.000 2.739 296 D HA -0.153 4.487 4.640 -0.000 0.000 0.240 296 D C -0.437 175.865 176.300 0.004 0.000 1.114 296 D CA 0.767 54.767 54.000 0.000 0.000 0.695 296 D CB -0.895 39.905 40.800 -0.000 0.000 1.078 296 D HN 0.238 nan 8.370 nan 0.000 0.434 297 K N -0.205 120.198 120.400 0.005 0.000 2.792 297 K HA 0.173 4.493 4.320 -0.000 0.000 0.207 297 K C 1.409 178.017 176.600 0.013 0.000 1.103 297 K CA -0.231 56.060 56.287 0.008 0.000 1.048 297 K CB 1.239 33.742 32.500 0.006 0.000 0.777 297 K HN 0.052 nan 8.250 nan 0.000 0.468 298 V N 1.229 121.151 119.914 0.015 0.000 2.453 298 V HA -0.328 3.792 4.120 -0.000 0.000 0.252 298 V C 2.167 178.281 176.094 0.032 0.000 1.068 298 V CA 2.455 64.769 62.300 0.022 0.000 1.070 298 V CB -0.295 31.541 31.823 0.022 0.000 0.664 298 V HN 0.501 nan 8.190 nan 0.000 0.461 299 A N -0.866 121.970 122.820 0.027 0.000 1.971 299 A HA -0.383 3.937 4.320 -0.000 0.000 0.222 299 A C 2.032 179.645 177.584 0.048 0.000 1.182 299 A CA 2.527 54.581 52.037 0.030 0.000 0.649 299 A CB -0.601 18.410 19.000 0.018 0.000 0.818 299 A HN 0.746 nan 8.150 nan 0.000 0.458 300 Q N -1.663 118.162 119.800 0.041 0.000 2.369 300 Q HA 0.036 4.376 4.340 -0.000 0.000 0.206 300 Q C 2.012 178.048 176.000 0.060 0.000 0.963 300 Q CA 0.901 56.732 55.803 0.047 0.000 0.894 300 Q CB -0.183 28.571 28.738 0.027 0.000 0.965 300 Q HN 0.827 nan 8.270 nan 0.000 0.475 301 M N -0.309 119.328 119.600 0.062 0.000 2.202 301 M HA -0.244 4.236 4.480 -0.000 0.000 0.262 301 M C 1.792 178.136 176.300 0.075 0.000 1.063 301 M CA 1.474 56.805 55.300 0.053 0.000 1.097 301 M CB -0.090 32.539 32.600 0.047 0.000 1.382 301 M HN 0.275 nan 8.290 nan 0.000 0.413 302 Y N 0.614 120.912 120.300 -0.003 0.000 2.151 302 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 302 Y C 2.642 178.540 175.900 -0.003 0.000 1.166 302 Y CA 2.337 60.436 58.100 -0.002 0.000 1.163 302 Y CB -0.225 38.235 38.460 0.001 0.000 0.974 302 Y HN 0.510 nan 8.280 nan 0.000 0.511 303 S N -0.093 115.620 115.700 0.021 0.000 2.387 303 S HA -0.113 4.357 4.470 -0.000 0.000 0.226 303 S C 2.210 176.758 174.600 -0.086 0.000 1.026 303 S CA 0.612 58.776 58.200 -0.060 0.000 0.972 303 S CB -0.948 62.263 63.200 0.019 0.000 0.814 303 S HN 0.501 nan 8.310 nan 0.000 0.477 304 A N 2.128 124.919 122.820 -0.048 0.000 1.948 304 A HA -0.002 4.317 4.320 -0.000 0.000 0.220 304 A C 2.169 179.702 177.584 -0.084 0.000 1.177 304 A CA 1.600 53.607 52.037 -0.051 0.000 0.636 304 A CB -0.916 18.067 19.000 -0.027 0.000 0.815 304 A HN 0.589 nan 8.150 nan 0.000 0.449 305 I N -0.679 119.818 120.570 -0.122 0.000 2.179 305 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 305 I C 2.784 178.794 176.117 -0.179 0.000 1.088 305 I CA 1.678 62.886 61.300 -0.153 0.000 1.357 305 I CB -0.496 37.391 38.000 -0.189 0.000 1.051 305 I HN 0.423 nan 8.210 nan 0.000 0.409 306 Q N -0.016 119.636 119.800 -0.247 0.000 2.152 306 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 306 Q C 1.916 177.847 176.000 -0.115 0.000 0.985 306 Q CA 2.233 57.917 55.803 -0.199 0.000 0.863 306 Q CB -0.366 28.248 28.738 -0.207 0.000 0.904 306 Q HN 0.648 nan 8.270 nan 0.000 0.422 307 T N -3.801 110.697 114.554 -0.093 0.000 3.144 307 T HA 0.191 4.541 4.350 -0.000 0.000 0.249 307 T C 1.159 175.824 174.700 -0.059 0.000 1.089 307 T CA 0.317 62.379 62.100 -0.063 0.000 0.989 307 T CB 0.512 69.352 68.868 -0.047 0.000 0.992 307 T HN 0.236 nan 8.240 nan 0.000 0.540 308 G N 0.257 109.015 108.800 -0.071 0.000 3.434 308 G HA2 0.433 4.393 3.960 -0.000 0.000 0.258 308 G HA3 0.433 4.393 3.960 -0.000 0.000 0.258 308 G C 1.237 176.098 174.900 -0.064 0.000 1.128 308 G CA -0.019 45.042 45.100 -0.064 0.000 0.792 308 G HN 0.498 nan 8.290 nan 0.000 0.539 309 G N 1.665 110.428 108.800 -0.060 0.000 2.469 309 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 309 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 309 G C 2.193 177.063 174.900 -0.050 0.000 1.150 309 G CA 1.828 46.894 45.100 -0.055 0.000 0.763 309 G HN 0.662 nan 8.290 nan 0.000 0.561 310 S N 0.617 116.291 115.700 -0.044 0.000 2.383 310 S HA -0.029 4.441 4.470 -0.000 0.000 0.229 310 S C 2.164 176.738 174.600 -0.044 0.000 1.030 310 S CA 1.257 59.434 58.200 -0.038 0.000 1.002 310 S CB -0.362 62.819 63.200 -0.032 0.000 0.829 310 S HN 0.293 nan 8.310 nan 0.000 0.467 311 L N 1.019 122.211 121.223 -0.052 0.000 2.599 311 L HA 0.326 4.666 4.340 -0.000 0.000 0.230 311 L C 1.816 178.639 176.870 -0.078 0.000 1.141 311 L CA 0.383 55.187 54.840 -0.059 0.000 0.877 311 L CB -0.518 41.506 42.059 -0.059 0.000 1.009 311 L HN 0.625 nan 8.230 nan 0.000 0.447 312 G N -0.472 108.280 108.800 -0.080 0.000 2.141 312 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.231 312 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.231 312 G C 0.284 175.112 174.900 -0.119 0.000 0.984 312 G CA -0.307 44.731 45.100 -0.102 0.000 0.660 312 G HN 0.169 nan 8.290 nan 0.000 0.525 313 M N 0.163 119.702 119.600 -0.100 0.000 2.226 313 M HA 0.506 4.986 4.480 -0.000 0.000 0.324 313 M C 0.627 176.874 176.300 -0.089 0.000 1.112 313 M CA 0.488 55.728 55.300 -0.099 0.000 1.176 313 M CB 0.921 33.467 32.600 -0.090 0.000 1.430 313 M HN 0.565 nan 8.290 nan 0.000 0.462 314 Q N -0.183 119.566 119.800 -0.085 0.000 2.503 314 Q HA 0.395 4.735 4.340 -0.000 0.000 0.268 314 Q C -1.273 174.686 176.000 -0.067 0.000 0.982 314 Q CA -1.026 54.734 55.803 -0.072 0.000 0.907 314 Q CB 0.967 29.682 28.738 -0.038 0.000 1.467 314 Q HN 0.741 nan 8.270 nan 0.000 0.394 315 T N -0.589 113.905 114.554 -0.099 0.000 2.849 315 T HA 0.202 4.552 4.350 -0.000 0.000 0.284 315 T C 1.156 175.880 174.700 0.039 0.000 1.004 315 T CA -0.930 61.130 62.100 -0.067 0.000 1.021 315 T CB 0.821 69.574 68.868 -0.191 0.000 1.013 315 T HN 0.653 nan 8.240 nan 0.000 0.527 316 L N 0.608 121.895 121.223 0.107 0.000 1.990 316 L HA -0.148 4.192 4.340 -0.000 0.000 0.213 316 L C 1.890 178.809 176.870 0.081 0.000 1.072 316 L CA 2.393 57.290 54.840 0.094 0.000 0.755 316 L CB -1.318 40.801 42.059 0.101 0.000 0.889 316 L HN 0.748 nan 8.230 nan 0.000 0.432 317 D N -0.465 120.003 120.400 0.112 0.000 2.123 317 D HA -0.247 4.393 4.640 -0.000 0.000 0.196 317 D C 2.286 178.619 176.300 0.055 0.000 0.992 317 D CA 1.436 55.489 54.000 0.088 0.000 0.833 317 D CB -0.148 40.727 40.800 0.124 0.000 0.954 317 D HN 0.322 nan 8.370 nan 0.000 0.455 318 M N -0.122 119.501 119.600 0.038 0.000 2.065 318 M HA -0.202 4.278 4.480 -0.000 0.000 0.259 318 M C 2.517 178.831 176.300 0.023 0.000 1.069 318 M CA 1.225 56.534 55.300 0.015 0.000 1.110 318 M CB -0.434 32.157 32.600 -0.015 0.000 1.328 318 M HN 0.231 nan 8.290 nan 0.000 0.405 319 C N 0.990 120.310 119.300 0.033 0.000 2.413 319 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 319 C C 2.551 177.565 174.990 0.039 0.000 1.265 319 C CA 0.896 59.941 59.018 0.046 0.000 1.752 319 C CB -1.117 26.666 27.740 0.071 0.000 1.998 319 C HN 0.533 nan 8.230 nan 0.000 0.489 320 L N 0.359 121.603 121.223 0.035 0.000 2.353 320 L HA -0.099 4.241 4.340 -0.000 0.000 0.220 320 L C 2.496 179.380 176.870 0.024 0.000 1.133 320 L CA 1.326 56.182 54.840 0.027 0.000 0.798 320 L CB -0.551 41.524 42.059 0.027 0.000 0.922 320 L HN 0.437 nan 8.230 nan 0.000 0.445 321 K N 0.191 120.606 120.400 0.025 0.000 2.487 321 K HA 0.088 4.407 4.320 -0.000 0.000 0.192 321 K C 1.104 177.716 176.600 0.019 0.000 1.027 321 K CA 0.174 56.473 56.287 0.020 0.000 1.054 321 K CB 0.095 32.606 32.500 0.018 0.000 0.824 321 K HN 0.275 nan 8.250 nan 0.000 0.510 329 I N -2.539 118.036 120.570 0.009 0.000 2.865 329 I HA 0.657 4.827 4.170 -0.000 0.000 0.302 329 I C 0.244 176.366 176.117 0.008 0.000 1.140 329 I CA -0.680 60.625 61.300 0.008 0.000 1.021 329 I CB 2.251 40.255 38.000 0.007 0.000 1.233 329 I HN -0.034 nan 8.210 nan 0.000 0.427 330 S N 3.111 118.815 115.700 0.007 0.000 2.549 330 S HA 0.190 4.660 4.470 -0.000 0.000 0.279 330 S C 1.240 175.845 174.600 0.008 0.000 1.321 330 S CA -0.192 58.012 58.200 0.007 0.000 1.054 330 S CB 0.812 64.016 63.200 0.007 0.000 0.899 330 S HN 0.889 nan 8.310 nan 0.000 0.497 331 R N 3.173 123.678 120.500 0.008 0.000 2.117 331 R HA -0.165 4.175 4.340 -0.000 0.000 0.243 331 R C 1.671 177.976 176.300 0.009 0.000 1.143 331 R CA 2.380 58.485 56.100 0.009 0.000 0.968 331 R CB -0.274 30.031 30.300 0.009 0.000 0.863 331 R HN 0.855 nan 8.270 nan 0.000 0.444 332 E N -0.019 120.185 120.200 0.008 0.000 2.028 332 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 332 E C 1.852 178.457 176.600 0.007 0.000 0.984 332 E CA 1.180 57.585 56.400 0.007 0.000 0.800 332 E CB -0.123 29.581 29.700 0.006 0.000 0.758 332 E HN 0.380 nan 8.360 nan 0.000 0.448 333 N N 1.218 119.922 118.700 0.007 0.000 2.091 333 N HA -0.225 4.515 4.740 -0.000 0.000 0.193 333 N C 1.688 177.203 175.510 0.007 0.000 1.021 333 N CA 1.557 54.611 53.050 0.007 0.000 0.862 333 N CB -0.564 37.927 38.487 0.006 0.000 1.018 333 N HN 0.193 nan 8.380 nan 0.000 0.429 334 A N 1.246 124.071 122.820 0.008 0.000 1.883 334 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 334 A C 2.165 179.755 177.584 0.012 0.000 1.186 334 A CA 1.344 53.387 52.037 0.010 0.000 0.624 334 A CB -0.266 18.742 19.000 0.012 0.000 0.822 334 A HN 0.080 nan 8.150 nan 0.000 0.444 335 R N -0.081 120.425 120.500 0.011 0.000 2.148 335 R HA -0.076 4.264 4.340 -0.000 0.000 0.227 335 R C 1.942 178.247 176.300 0.009 0.000 1.103 335 R CA 1.130 57.237 56.100 0.011 0.000 0.983 335 R CB -0.945 29.360 30.300 0.009 0.000 0.874 335 R HN 0.821 nan 8.270 nan 0.000 0.451 336 E N 1.301 121.505 120.200 0.007 0.000 2.171 336 E HA -0.194 4.155 4.350 -0.000 0.000 0.197 336 E C 0.481 177.085 176.600 0.007 0.000 0.997 336 E CA 1.304 57.708 56.400 0.006 0.000 0.810 336 E CB 0.183 29.887 29.700 0.006 0.000 0.738 336 E HN 0.260 nan 8.360 nan 0.000 0.467 337 K N -0.589 119.816 120.400 0.009 0.000 2.387 337 K HA 0.271 4.591 4.320 -0.000 0.000 0.203 337 K C -0.135 176.474 176.600 0.014 0.000 1.030 337 K CA -0.066 56.227 56.287 0.010 0.000 1.099 337 K CB 1.322 33.827 32.500 0.008 0.000 0.863 337 K HN -0.010 nan 8.250 nan 0.000 0.529 338 A N 1.516 124.345 122.820 0.015 0.000 2.354 338 A HA 0.132 4.452 4.320 -0.000 0.000 0.269 338 A C 1.042 178.634 177.584 0.014 0.000 1.109 338 A CA -0.305 51.746 52.037 0.023 0.000 0.800 338 A CB 0.746 19.761 19.000 0.025 0.000 1.045 338 A HN 0.173 nan 8.150 nan 0.000 0.489 339 K N 1.492 121.904 120.400 0.019 0.000 2.057 339 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 339 K C -0.127 176.458 176.600 -0.025 0.000 1.049 339 K CA 1.357 57.633 56.287 -0.019 0.000 0.931 339 K CB -0.175 32.293 32.500 -0.054 0.000 0.714 339 K HN 0.742 nan 8.250 nan 0.000 0.440 340 I N 3.333 123.905 120.570 0.004 0.000 2.502 340 I HA 0.229 4.399 4.170 -0.000 0.000 0.276 340 I C -2.407 173.719 176.117 0.014 0.000 1.057 340 I CA -2.395 58.907 61.300 0.005 0.000 1.163 340 I CB 1.596 39.608 38.000 0.020 0.000 1.288 340 I HN -0.016 nan 8.210 nan 0.000 0.479 341 P HA 0.121 nan 4.420 nan 0.000 0.271 341 P C -0.796 176.510 177.300 0.011 0.000 1.233 341 P CA 0.365 63.471 63.100 0.009 0.000 0.764 341 P CB 0.635 32.338 31.700 0.005 0.000 0.825 342 E N 0.000 120.208 120.200 0.014 0.000 2.725 342 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 342 E CA 0.000 56.408 56.400 0.014 0.000 0.976 342 E CB 0.000 29.710 29.700 0.017 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440