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 3p8p_1_B DATA FIRST_RESID 8 DATA SEQUENCE AAFGRATHAV VRALPESLGQ HALRSAKGEE VDVARAERQH QLYVGVLGSK DATA SEQUENCE LGLQVVELPA DESLPDCVFV EDVAVVCEET ALITRPGAPS RRKEVDMMKE DATA SEQUENCE ALEKLQLNIV EMKDENATLD GGDVLFTGRE FFVGLSKRTN QRGAEILADT DATA SEQUENCE FKDYAVSTVP VADGLHLKSF CSMAGPNLIA IGSSESAQKA LKIMQQMSDH DATA SEQUENCE RYDKLTVPDD IAANCIYLNI PNKGHVLLHR TPEEYPESAK VYEKLKDHML DATA SEQUENCE IPVSMSELEK VDGLLTSCSV LINKK 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.615 177.584 0.051 0.000 1.274 8 A CA 0.000 52.052 52.037 0.026 0.000 0.836 8 A CB 0.000 19.017 19.000 0.028 0.000 0.831 9 A N 1.328 124.189 122.820 0.069 0.000 4.834 9 A HA 0.860 5.181 4.320 0.002 0.000 0.203 9 A C -0.801 176.885 177.584 0.170 0.000 0.816 9 A CA -0.376 51.734 52.037 0.122 0.000 0.730 9 A CB -0.284 18.790 19.000 0.122 0.000 1.852 9 A HN 1.901 nan 8.150 nan 0.000 0.922 10 F N 1.531 121.545 119.950 0.105 0.000 2.578 10 F HA 0.432 4.959 4.527 0.001 0.000 0.381 10 F C 1.365 177.328 175.800 0.270 0.000 1.069 10 F CA 1.445 59.528 58.000 0.137 0.000 1.231 10 F CB 0.253 39.290 39.000 0.061 0.000 1.086 10 F HN 1.558 nan 8.300 nan 0.000 0.564 11 G N 3.869 112.222 108.800 -0.746 0.000 2.175 11 G HA2 -0.294 3.666 3.960 0.002 0.000 0.244 11 G HA3 -0.294 3.666 3.960 0.002 0.000 0.244 11 G C 0.215 174.989 174.900 -0.210 0.000 0.982 11 G CA -0.031 44.791 45.100 -0.463 0.000 0.641 11 G HN 0.831 nan 8.290 nan 0.000 0.527 12 R N 1.143 121.573 120.500 -0.116 0.000 2.401 12 R HA 0.684 5.025 4.340 0.002 0.000 0.299 12 R C 0.188 176.453 176.300 -0.059 0.000 1.064 12 R CA 0.664 56.722 56.100 -0.070 0.000 1.000 12 R CB 0.180 30.470 30.300 -0.016 0.000 0.973 12 R HN 1.165 nan 8.270 nan 0.000 0.438 13 A N 2.700 125.483 122.820 -0.061 0.000 2.475 13 A HA 0.506 4.827 4.320 0.002 0.000 0.301 13 A C 0.358 177.945 177.584 0.004 0.000 1.059 13 A CA -0.091 51.930 52.037 -0.026 0.000 0.710 13 A CB 1.631 20.602 19.000 -0.048 0.000 1.288 13 A HN 0.868 nan 8.150 nan 0.000 0.408 14 T N -1.744 112.861 114.554 0.085 0.000 3.019 14 T HA 0.321 4.672 4.350 0.002 0.000 0.247 14 T C 0.420 175.196 174.700 0.127 0.000 0.992 14 T CA 0.708 62.890 62.100 0.136 0.000 1.036 14 T CB -0.296 68.734 68.868 0.269 0.000 1.063 14 T HN 0.650 nan 8.240 nan 0.000 0.476 15 H N 1.017 120.071 119.070 -0.027 0.000 2.670 15 H HA 0.858 5.414 4.556 0.001 0.000 0.361 15 H C -0.741 174.574 175.328 -0.021 0.000 1.169 15 H CA -0.804 55.231 56.048 -0.021 0.000 1.198 15 H CB 1.740 31.497 29.762 -0.008 0.000 1.700 15 H HN 0.513 nan 8.280 nan 0.000 0.542 16 A N 1.706 124.585 122.820 0.098 0.000 2.353 16 A HA 0.583 4.904 4.320 0.002 0.000 0.299 16 A C -1.142 176.488 177.584 0.077 0.000 1.089 16 A CA -0.641 51.430 52.037 0.056 0.000 0.736 16 A CB 0.794 19.790 19.000 -0.006 0.000 1.195 16 A HN 0.436 nan 8.150 nan 0.000 0.447 17 V N 3.331 123.296 119.914 0.086 0.000 2.427 17 V HA 0.632 4.753 4.120 0.002 0.000 0.286 17 V C 0.231 176.389 176.094 0.106 0.000 1.034 17 V CA -0.211 62.142 62.300 0.088 0.000 0.893 17 V CB 1.010 32.879 31.823 0.076 0.000 0.982 17 V HN 1.031 nan 8.190 nan 0.000 0.452 18 V N 2.646 122.628 119.914 0.113 0.000 3.167 18 V HA 0.790 4.911 4.120 0.002 0.000 0.310 18 V C -0.715 175.448 176.094 0.114 0.000 1.207 18 V CA -1.216 61.177 62.300 0.154 0.000 1.059 18 V CB 2.308 34.265 31.823 0.222 0.000 1.079 18 V HN 0.834 nan 8.190 nan 0.000 0.446 19 R N 0.541 121.102 120.500 0.103 0.000 2.564 19 R HA 0.761 5.102 4.340 0.002 0.000 0.284 19 R C -0.331 175.887 176.300 -0.137 0.000 1.031 19 R CA -0.075 56.022 56.100 -0.006 0.000 0.904 19 R CB 1.980 32.259 30.300 -0.034 0.000 1.199 19 R HN 1.457 nan 8.270 nan 0.000 0.443 20 A N 4.073 126.795 122.820 -0.163 0.000 2.540 20 A HA 0.211 4.532 4.320 0.002 0.000 0.239 20 A C -0.040 177.343 177.584 -0.334 0.000 1.061 20 A CA -0.246 51.615 52.037 -0.294 0.000 0.758 20 A CB -0.202 18.703 19.000 -0.157 0.000 0.991 20 A HN 0.597 nan 8.150 nan 0.000 0.502 21 L N 2.803 123.756 121.223 -0.450 0.000 2.360 21 L HA 0.578 4.918 4.340 0.002 0.000 0.276 21 L C -2.145 174.599 176.870 -0.209 0.000 1.121 21 L CA -1.561 53.070 54.840 -0.348 0.000 0.845 21 L CB -0.353 41.489 42.059 -0.362 0.000 1.143 21 L HN 0.413 nan 8.230 nan 0.000 0.452 22 P HA 0.133 nan 4.420 nan 0.000 0.276 22 P C -0.012 177.246 177.300 -0.071 0.000 1.244 22 P CA -0.332 62.712 63.100 -0.094 0.000 0.801 22 P CB 1.281 32.940 31.700 -0.068 0.000 1.006 23 E N 1.559 121.733 120.200 -0.045 0.000 2.153 23 E HA -0.176 4.175 4.350 0.002 0.000 0.194 23 E C 1.825 178.414 176.600 -0.018 0.000 0.988 23 E CA 2.037 58.417 56.400 -0.032 0.000 0.811 23 E CB -0.711 28.977 29.700 -0.019 0.000 0.746 23 E HN 0.455 nan 8.360 nan 0.000 0.466 24 S N 0.090 115.802 115.700 0.021 0.000 2.447 24 S HA -0.161 4.310 4.470 0.002 0.000 0.233 24 S C 2.070 176.691 174.600 0.036 0.000 1.006 24 S CA 0.874 59.132 58.200 0.097 0.000 0.957 24 S CB -0.638 62.696 63.200 0.222 0.000 0.773 24 S HN 0.466 nan 8.310 nan 0.000 0.507 25 L N 2.082 123.304 121.223 -0.001 0.000 2.043 25 L HA -0.019 4.322 4.340 0.002 0.000 0.212 25 L C 2.468 179.319 176.870 -0.031 0.000 1.075 25 L CA 1.933 56.766 54.840 -0.011 0.000 0.752 25 L CB -1.317 40.707 42.059 -0.058 0.000 0.891 25 L HN 0.397 nan 8.230 nan 0.000 0.432 26 G N -0.970 107.796 108.800 -0.058 0.000 2.556 26 G HA2 -0.303 3.658 3.960 0.002 0.000 0.220 26 G HA3 -0.303 3.658 3.960 0.002 0.000 0.220 26 G C 1.436 176.265 174.900 -0.118 0.000 1.156 26 G CA 1.138 46.195 45.100 -0.072 0.000 0.766 26 G HN 0.534 nan 8.290 nan 0.000 0.583 27 Q N -1.183 118.469 119.800 -0.246 0.000 2.378 27 Q HA 0.094 4.435 4.340 0.002 0.000 0.229 27 Q C 1.591 177.318 176.000 -0.456 0.000 0.882 27 Q CA 0.414 55.977 55.803 -0.399 0.000 0.936 27 Q CB 0.440 28.826 28.738 -0.587 0.000 1.092 27 Q HN 0.667 nan 8.270 nan 0.000 0.535 28 H N -0.642 118.435 119.070 0.012 0.000 2.755 28 H HA 0.384 4.941 4.556 0.001 0.000 0.273 28 H C 0.312 175.657 175.328 0.028 0.000 1.055 28 H CA 0.014 56.072 56.048 0.016 0.000 1.191 28 H CB 0.583 30.351 29.762 0.009 0.000 1.536 28 H HN 0.021 nan 8.280 nan 0.000 0.529 29 A N 2.244 125.125 122.820 0.101 0.000 2.520 29 A HA 0.212 4.533 4.320 0.002 0.000 0.245 29 A C 0.468 178.115 177.584 0.105 0.000 1.072 29 A CA -0.264 51.840 52.037 0.113 0.000 0.761 29 A CB -0.265 18.806 19.000 0.117 0.000 1.004 29 A HN 0.302 nan 8.150 nan 0.000 0.499 30 L N 3.750 125.039 121.223 0.110 0.000 2.455 30 L HA 0.296 4.637 4.340 0.002 0.000 0.272 30 L C 1.065 177.976 176.870 0.069 0.000 1.174 30 L CA 0.259 55.149 54.840 0.084 0.000 0.869 30 L CB 0.117 42.224 42.059 0.080 0.000 1.130 30 L HN 0.870 nan 8.230 nan 0.000 0.474 31 R N 0.840 121.371 120.500 0.051 0.000 2.686 31 R HA 0.379 4.720 4.340 0.002 0.000 0.283 31 R C 0.349 176.670 176.300 0.034 0.000 0.978 31 R CA -0.497 55.625 56.100 0.035 0.000 0.897 31 R CB 1.477 31.797 30.300 0.033 0.000 1.192 31 R HN 0.594 nan 8.270 nan 0.000 0.457 32 S N 0.706 116.424 115.700 0.030 0.000 2.515 32 S HA 0.124 4.595 4.470 0.002 0.000 0.231 32 S C 0.733 175.351 174.600 0.030 0.000 0.987 32 S CA 0.419 58.640 58.200 0.034 0.000 0.936 32 S CB 0.037 63.261 63.200 0.041 0.000 0.766 32 S HN 0.808 nan 8.310 nan 0.000 0.528 33 A N -0.024 122.813 122.820 0.027 0.000 2.587 33 A HA 0.783 5.104 4.320 0.002 0.000 0.293 33 A C -0.248 177.350 177.584 0.022 0.000 1.087 33 A CA -0.507 51.545 52.037 0.025 0.000 0.692 33 A CB 0.552 19.568 19.000 0.026 0.000 1.291 33 A HN 0.389 nan 8.150 nan 0.000 0.407 34 K N 0.779 121.190 120.400 0.019 0.000 2.408 34 K HA 0.468 4.789 4.320 0.002 0.000 0.231 34 K C 0.772 177.380 176.600 0.014 0.000 1.261 34 K CA 0.496 56.792 56.287 0.016 0.000 1.193 34 K CB -1.048 31.460 32.500 0.014 0.000 1.431 34 K HN 1.659 nan 8.250 nan 0.000 0.243 35 G N 0.186 108.995 108.800 0.015 0.000 2.529 35 G HA2 0.272 4.233 3.960 0.002 0.000 0.234 35 G HA3 0.272 4.233 3.960 0.002 0.000 0.234 35 G C 0.162 175.066 174.900 0.008 0.000 1.527 35 G CA -0.268 44.839 45.100 0.013 0.000 1.062 35 G HN 0.670 nan 8.290 nan 0.000 0.558 36 E N -0.615 119.588 120.200 0.006 0.000 2.961 36 E HA 0.255 4.606 4.350 0.002 0.000 0.254 36 E C -0.430 176.169 176.600 -0.002 0.000 1.192 36 E CA -0.551 55.850 56.400 0.001 0.000 1.069 36 E CB 0.728 30.427 29.700 -0.001 0.000 1.338 36 E HN 0.497 nan 8.360 nan 0.000 0.596 37 E N 0.959 121.156 120.200 -0.005 0.000 2.223 37 E HA 0.136 4.487 4.350 0.002 0.000 0.282 37 E C -1.084 175.511 176.600 -0.009 0.000 1.046 37 E CA -0.345 56.049 56.400 -0.010 0.000 0.857 37 E CB 0.871 30.564 29.700 -0.012 0.000 1.055 37 E HN 0.078 nan 8.360 nan 0.000 0.409 38 V N 5.831 125.739 119.914 -0.011 0.000 2.370 38 V HA -0.042 4.079 4.120 0.002 0.000 0.257 38 V C 0.313 176.399 176.094 -0.012 0.000 1.064 38 V CA -0.225 62.071 62.300 -0.006 0.000 0.975 38 V CB 0.545 32.366 31.823 -0.003 0.000 1.067 38 V HN 0.704 nan 8.190 nan 0.000 0.485 39 D N 4.985 125.380 120.400 -0.009 0.000 2.385 39 D HA 0.002 4.643 4.640 0.002 0.000 0.260 39 D C 1.169 177.462 176.300 -0.012 0.000 1.326 39 D CA 0.157 54.150 54.000 -0.011 0.000 1.023 39 D CB 1.326 42.121 40.800 -0.007 0.000 1.083 39 D HN 0.304 nan 8.370 nan 0.000 0.517 40 V N 4.272 124.174 119.914 -0.019 0.000 2.546 40 V HA -0.274 3.847 4.120 0.002 0.000 0.254 40 V C 2.426 178.508 176.094 -0.021 0.000 1.076 40 V CA 1.991 64.276 62.300 -0.025 0.000 1.087 40 V CB -0.722 31.081 31.823 -0.034 0.000 0.674 40 V HN 0.657 nan 8.190 nan 0.000 0.470 41 A N 0.316 123.127 122.820 -0.015 0.000 1.897 41 A HA -0.126 4.195 4.320 0.002 0.000 0.215 41 A C 2.548 180.130 177.584 -0.003 0.000 1.181 41 A CA 2.043 54.074 52.037 -0.011 0.000 0.620 41 A CB -0.576 18.419 19.000 -0.009 0.000 0.821 41 A HN 0.500 nan 8.150 nan 0.000 0.443 42 R N -0.585 119.914 120.500 -0.001 0.000 2.062 42 R HA 0.247 4.588 4.340 0.002 0.000 0.229 42 R C 2.538 178.846 176.300 0.012 0.000 1.128 42 R CA 1.954 58.057 56.100 0.005 0.000 0.960 42 R CB -1.691 28.610 30.300 0.002 0.000 0.855 42 R HN 0.891 nan 8.270 nan 0.000 0.432 43 A N 1.085 123.911 122.820 0.010 0.000 1.978 43 A HA -0.169 4.151 4.320 0.002 0.000 0.220 43 A C 2.205 179.803 177.584 0.023 0.000 1.170 43 A CA 1.999 54.047 52.037 0.018 0.000 0.636 43 A CB -0.326 18.680 19.000 0.010 0.000 0.810 43 A HN 0.666 nan 8.150 nan 0.000 0.448 44 E N 0.128 120.331 120.200 0.005 0.000 2.016 44 E HA -0.182 4.169 4.350 0.002 0.000 0.190 44 E C 2.114 178.738 176.600 0.040 0.000 0.985 44 E CA 1.545 57.947 56.400 0.004 0.000 0.802 44 E CB -0.339 29.351 29.700 -0.016 0.000 0.762 44 E HN 0.355 nan 8.360 nan 0.000 0.448 45 R N 0.410 120.926 120.500 0.027 0.000 2.139 45 R HA -0.147 4.194 4.340 0.002 0.000 0.243 45 R C 2.304 178.632 176.300 0.046 0.000 1.145 45 R CA 2.167 58.286 56.100 0.031 0.000 0.976 45 R CB -0.312 29.998 30.300 0.018 0.000 0.866 45 R HN 0.404 nan 8.270 nan 0.000 0.449 46 Q N -1.708 118.123 119.800 0.051 0.000 2.137 46 Q HA -0.140 4.201 4.340 0.002 0.000 0.198 46 Q C 1.881 177.931 176.000 0.083 0.000 0.960 46 Q CA 1.183 57.019 55.803 0.056 0.000 0.847 46 Q CB -0.247 28.517 28.738 0.042 0.000 0.915 46 Q HN 0.541 nan 8.270 nan 0.000 0.448 47 H N 1.291 120.357 119.070 -0.005 0.000 2.423 47 H HA -0.058 4.499 4.556 0.002 0.000 0.297 47 H C 1.628 176.991 175.328 0.058 0.000 1.075 47 H CA 1.348 57.389 56.048 -0.012 0.000 1.342 47 H CB 0.440 30.161 29.762 -0.068 0.000 1.395 47 H HN 0.325 nan 8.280 nan 0.000 0.530 48 Q N 0.053 119.963 119.800 0.183 0.000 2.119 48 Q HA -0.079 4.262 4.340 0.002 0.000 0.201 48 Q C 2.709 178.749 176.000 0.067 0.000 0.972 48 Q CA 0.995 56.875 55.803 0.128 0.000 0.847 48 Q CB 0.217 29.008 28.738 0.088 0.000 0.903 48 Q HN 0.447 nan 8.270 nan 0.000 0.433 49 L N -0.698 120.560 121.223 0.058 0.000 2.093 49 L HA -0.187 4.154 4.340 0.002 0.000 0.208 49 L C 2.296 179.190 176.870 0.039 0.000 1.085 49 L CA 1.045 55.906 54.840 0.035 0.000 0.755 49 L CB -0.482 41.594 42.059 0.029 0.000 0.904 49 L HN 0.239 nan 8.230 nan 0.000 0.435 50 Y N 0.546 120.777 120.300 -0.114 0.000 2.049 50 Y HA -0.301 4.250 4.550 0.002 0.000 0.277 50 Y C 2.484 178.289 175.900 -0.159 0.000 1.143 50 Y CA 2.071 60.076 58.100 -0.158 0.000 1.115 50 Y CB -0.407 37.904 38.460 -0.248 0.000 0.975 50 Y HN -0.179 nan 8.280 nan 0.000 0.487 51 V N 0.438 120.366 119.914 0.024 0.000 2.380 51 V HA -0.336 3.785 4.120 0.002 0.000 0.251 51 V C 2.566 178.625 176.094 -0.058 0.000 1.063 51 V CA 1.891 64.172 62.300 -0.030 0.000 1.055 51 V CB -1.688 30.155 31.823 0.034 0.000 0.657 51 V HN 0.698 nan 8.190 nan 0.000 0.455 52 G N -0.185 108.594 108.800 -0.035 0.000 2.459 52 G HA2 -0.227 3.734 3.960 0.002 0.000 0.217 52 G HA3 -0.227 3.734 3.960 0.002 0.000 0.217 52 G C 1.671 176.525 174.900 -0.076 0.000 1.183 52 G CA 1.226 46.302 45.100 -0.041 0.000 0.776 52 G HN 0.388 nan 8.290 nan 0.000 0.552 53 V N 0.966 120.817 119.914 -0.105 0.000 2.392 53 V HA -0.133 3.988 4.120 0.002 0.000 0.249 53 V C 2.897 178.891 176.094 -0.166 0.000 1.059 53 V CA 1.471 63.691 62.300 -0.134 0.000 1.051 53 V CB -0.360 31.365 31.823 -0.163 0.000 0.658 53 V HN 0.339 nan 8.190 nan 0.000 0.455 54 L N -0.158 120.938 121.223 -0.212 0.000 2.023 54 L HA 0.023 4.364 4.340 0.002 0.000 0.205 54 L C 2.554 179.340 176.870 -0.140 0.000 1.073 54 L CA 1.882 56.596 54.840 -0.209 0.000 0.745 54 L CB -1.061 40.843 42.059 -0.259 0.000 0.900 54 L HN 0.441 nan 8.230 nan 0.000 0.435 55 G N -1.328 107.406 108.800 -0.110 0.000 2.490 55 G HA2 -0.083 3.877 3.960 0.002 0.000 0.211 55 G HA3 -0.083 3.877 3.960 0.002 0.000 0.211 55 G C 1.659 176.512 174.900 -0.078 0.000 1.159 55 G CA 0.576 45.623 45.100 -0.090 0.000 0.819 55 G HN 0.304 nan 8.290 nan 0.000 0.539 56 S N 0.704 116.364 115.700 -0.067 0.000 2.371 56 S HA 0.119 4.590 4.470 0.002 0.000 0.221 56 S C 2.634 177.200 174.600 -0.058 0.000 1.036 56 S CA 1.511 59.678 58.200 -0.055 0.000 0.965 56 S CB -0.180 62.995 63.200 -0.042 0.000 0.845 56 S HN 0.558 nan 8.310 nan 0.000 0.475 57 K N 1.477 121.838 120.400 -0.066 0.000 2.062 57 K HA 0.272 4.593 4.320 0.002 0.000 0.205 57 K C 1.877 178.434 176.600 -0.072 0.000 1.051 57 K CA 1.074 57.322 56.287 -0.064 0.000 0.941 57 K CB -1.144 31.314 32.500 -0.070 0.000 0.719 57 K HN 0.382 nan 8.250 nan 0.000 0.440 58 L N -1.406 119.763 121.223 -0.090 0.000 2.477 58 L HA 0.232 4.573 4.340 0.002 0.000 0.220 58 L C 1.814 178.630 176.870 -0.090 0.000 1.106 58 L CA 0.635 55.417 54.840 -0.096 0.000 0.851 58 L CB 0.368 42.355 42.059 -0.121 0.000 0.994 58 L HN 0.641 nan 8.230 nan 0.000 0.462 59 G N 0.584 109.332 108.800 -0.087 0.000 2.157 59 G HA2 -0.256 3.705 3.960 0.002 0.000 0.248 59 G HA3 -0.256 3.705 3.960 0.002 0.000 0.248 59 G C 0.313 175.150 174.900 -0.104 0.000 0.979 59 G CA -0.206 44.843 45.100 -0.085 0.000 0.650 59 G HN 0.175 nan 8.290 nan 0.000 0.529 60 L N 0.391 121.546 121.223 -0.114 0.000 2.473 60 L HA 0.262 4.603 4.340 0.002 0.000 0.268 60 L C 0.752 177.517 176.870 -0.175 0.000 1.215 60 L CA -0.313 54.447 54.840 -0.134 0.000 0.823 60 L CB 0.411 42.404 42.059 -0.111 0.000 1.099 60 L HN 0.097 nan 8.230 nan 0.000 0.483 61 Q N 1.987 121.604 119.800 -0.304 0.000 2.314 61 Q HA 0.263 4.604 4.340 0.002 0.000 0.257 61 Q C -0.759 175.121 176.000 -0.201 0.000 0.975 61 Q CA -0.205 55.379 55.803 -0.365 0.000 0.933 61 Q CB 1.406 29.642 28.738 -0.835 0.000 1.195 61 Q HN 0.276 nan 8.270 nan 0.000 0.426 62 V N 3.686 123.540 119.914 -0.099 0.000 2.370 62 V HA 0.263 4.384 4.120 0.002 0.000 0.279 62 V C 0.055 176.155 176.094 0.011 0.000 1.029 62 V CA -0.663 61.621 62.300 -0.027 0.000 0.870 62 V CB 1.787 33.596 31.823 -0.023 0.000 0.984 62 V HN 0.427 nan 8.190 nan 0.000 0.451 63 V N 5.123 125.066 119.914 0.047 0.000 2.318 63 V HA 0.309 4.430 4.120 0.002 0.000 0.271 63 V C 0.353 176.481 176.094 0.056 0.000 1.030 63 V CA -0.586 61.748 62.300 0.056 0.000 0.844 63 V CB 1.172 33.040 31.823 0.076 0.000 1.015 63 V HN 0.781 nan 8.190 nan 0.000 0.460 64 E N 5.413 125.641 120.200 0.046 0.000 1.861 64 E HA 0.274 4.625 4.350 0.002 0.000 0.263 64 E C -0.147 176.472 176.600 0.032 0.000 1.137 64 E CA -0.104 56.326 56.400 0.049 0.000 0.944 64 E CB 0.814 30.538 29.700 0.041 0.000 1.092 64 E HN 0.557 nan 8.360 nan 0.000 0.420 65 L N 4.467 125.709 121.223 0.032 0.000 2.467 65 L HA 0.144 4.485 4.340 0.002 0.000 0.270 65 L C -1.719 175.148 176.870 -0.005 0.000 1.205 65 L CA -1.411 53.437 54.840 0.014 0.000 0.828 65 L CB 0.109 42.178 42.059 0.015 0.000 1.101 65 L HN 0.110 nan 8.230 nan 0.000 0.479 66 P HA 0.184 nan 4.420 nan 0.000 0.285 66 P C -0.700 176.576 177.300 -0.041 0.000 1.259 66 P CA -0.446 62.638 63.100 -0.025 0.000 0.794 66 P CB 1.346 33.036 31.700 -0.017 0.000 0.940 67 A N 2.935 125.718 122.820 -0.061 0.000 2.409 67 A HA 0.240 4.561 4.320 0.002 0.000 0.246 67 A C 0.173 177.725 177.584 -0.053 0.000 1.099 67 A CA 0.498 52.489 52.037 -0.078 0.000 0.789 67 A CB -0.256 18.683 19.000 -0.101 0.000 1.053 67 A HN 0.591 nan 8.150 nan 0.000 0.503 68 D N -0.945 119.424 120.400 -0.053 0.000 2.763 68 D HA 0.252 4.893 4.640 0.002 0.000 0.235 68 D C 0.502 176.784 176.300 -0.030 0.000 1.334 68 D CA -0.453 53.526 54.000 -0.035 0.000 0.950 68 D CB 0.964 41.748 40.800 -0.028 0.000 1.433 68 D HN 0.349 nan 8.370 nan 0.000 0.580 69 E N 1.285 121.472 120.200 -0.021 0.000 2.085 69 E HA -0.171 4.180 4.350 0.002 0.000 0.194 69 E C 1.569 178.165 176.600 -0.007 0.000 0.994 69 E CA 0.898 57.294 56.400 -0.008 0.000 0.801 69 E CB -0.261 29.438 29.700 -0.002 0.000 0.743 69 E HN 0.478 nan 8.360 nan 0.000 0.453 70 S N -0.127 115.563 115.700 -0.017 0.000 2.419 70 S HA -0.119 4.352 4.470 0.002 0.000 0.235 70 S C 0.986 175.576 174.600 -0.016 0.000 1.019 70 S CA 0.547 58.733 58.200 -0.024 0.000 0.982 70 S CB -0.026 63.161 63.200 -0.021 0.000 0.789 70 S HN 0.125 nan 8.310 nan 0.000 0.490 71 L N 1.757 122.974 121.223 -0.011 0.000 2.371 71 L HA 0.358 4.699 4.340 0.002 0.000 0.262 71 L C -2.127 174.738 176.870 -0.009 0.000 1.054 71 L CA -1.706 53.131 54.840 -0.005 0.000 0.924 71 L CB 1.483 43.536 42.059 -0.010 0.000 1.295 71 L HN 0.039 nan 8.230 nan 0.000 0.441 72 P HA -0.112 nan 4.420 nan 0.000 0.220 72 P C 0.321 177.606 177.300 -0.025 0.000 1.148 72 P CA 1.162 64.273 63.100 0.018 0.000 0.803 72 P CB 0.279 32.033 31.700 0.091 0.000 0.782 73 D N -2.033 118.374 120.400 0.011 0.000 2.340 73 D HA -0.035 4.606 4.640 0.002 0.000 0.217 73 D C 1.359 177.615 176.300 -0.073 0.000 1.081 73 D CA 0.077 54.091 54.000 0.024 0.000 0.842 73 D CB -0.658 40.266 40.800 0.206 0.000 0.934 73 D HN 0.262 nan 8.370 nan 0.000 0.511 74 C N -1.234 118.007 119.300 -0.098 0.000 2.403 74 C HA -0.112 4.349 4.460 0.002 0.000 0.282 74 C C 2.520 177.406 174.990 -0.172 0.000 1.297 74 C CA -0.123 58.839 59.018 -0.093 0.000 1.785 74 C CB -1.294 26.400 27.740 -0.077 0.000 1.963 74 C HN 0.269 nan 8.230 nan 0.000 0.507 75 V N 0.444 120.133 119.914 -0.375 0.000 2.568 75 V HA -0.019 4.102 4.120 0.002 0.000 0.253 75 V C 1.113 176.969 176.094 -0.396 0.000 1.072 75 V CA 1.323 63.332 62.300 -0.485 0.000 1.084 75 V CB -0.710 30.656 31.823 -0.763 0.000 0.676 75 V HN 0.655 nan 8.190 nan 0.000 0.469 76 F N 0.727 120.673 119.950 -0.007 0.000 2.606 76 F HA 0.249 4.776 4.527 0.001 0.000 0.347 76 F C 1.475 177.279 175.800 0.006 0.000 1.207 76 F CA -0.099 57.894 58.000 -0.012 0.000 1.306 76 F CB 0.254 39.233 39.000 -0.034 0.000 1.657 76 F HN 0.115 nan 8.300 nan 0.000 0.606 77 V N -1.467 118.537 119.914 0.149 0.000 2.594 77 V HA -0.258 3.863 4.120 0.002 0.000 0.253 77 V C 2.024 178.186 176.094 0.114 0.000 1.069 77 V CA 2.077 64.444 62.300 0.111 0.000 1.082 77 V CB -0.673 31.206 31.823 0.093 0.000 0.680 77 V HN 0.705 nan 8.190 nan 0.000 0.469 78 E N 0.820 121.096 120.200 0.127 0.000 2.219 78 E HA -0.298 4.053 4.350 0.002 0.000 0.198 78 E C 1.711 178.362 176.600 0.086 0.000 0.998 78 E CA 1.824 58.284 56.400 0.099 0.000 0.818 78 E CB -0.252 29.500 29.700 0.086 0.000 0.741 78 E HN 0.698 nan 8.360 nan 0.000 0.477 79 D N 0.207 120.660 120.400 0.087 0.000 2.194 79 D HA -0.112 4.529 4.640 0.002 0.000 0.204 79 D C 1.954 178.306 176.300 0.086 0.000 0.964 79 D CA 1.358 55.408 54.000 0.083 0.000 0.846 79 D CB 0.203 41.050 40.800 0.077 0.000 0.962 79 D HN 0.316 nan 8.370 nan 0.000 0.490 80 V N -1.808 118.156 119.914 0.082 0.000 3.573 80 V HA 0.535 4.656 4.120 0.002 0.000 0.270 80 V C 0.358 176.491 176.094 0.065 0.000 1.221 80 V CA 0.453 62.794 62.300 0.069 0.000 1.163 80 V CB -0.736 31.122 31.823 0.060 0.000 0.847 80 V HN 0.098 nan 8.190 nan 0.000 0.468 81 A N -0.750 122.116 122.820 0.076 0.000 2.583 81 A HA 0.714 5.035 4.320 0.002 0.000 0.298 81 A C -1.218 176.423 177.584 0.095 0.000 1.055 81 A CA -0.259 51.826 52.037 0.079 0.000 0.714 81 A CB 1.602 20.641 19.000 0.066 0.000 1.277 81 A HN 0.574 nan 8.150 nan 0.000 0.406 82 V N 1.545 121.534 119.914 0.126 0.000 2.588 82 V HA 0.661 4.782 4.120 0.002 0.000 0.304 82 V C -0.586 175.621 176.094 0.188 0.000 1.042 82 V CA -0.630 61.756 62.300 0.143 0.000 0.877 82 V CB 1.728 33.664 31.823 0.188 0.000 0.996 82 V HN 0.818 nan 8.190 nan 0.000 0.425 83 V N 3.771 123.726 119.914 0.069 0.000 2.443 83 V HA 0.405 4.526 4.120 0.002 0.000 0.293 83 V C -0.493 175.524 176.094 -0.127 0.000 1.021 83 V CA -0.409 61.926 62.300 0.058 0.000 0.848 83 V CB 1.660 33.502 31.823 0.032 0.000 0.998 83 V HN 1.002 nan 8.190 nan 0.000 0.424 84 C N 5.428 124.679 119.300 -0.082 0.000 2.322 84 C HA 0.674 5.135 4.460 0.002 0.000 0.324 84 C C 0.712 175.699 174.990 -0.005 0.000 1.249 84 C CA -0.028 58.776 59.018 -0.357 0.000 1.453 84 C CB -0.767 26.496 27.740 -0.796 0.000 2.145 84 C HN 1.126 nan 8.230 nan 0.000 0.466 85 E N 2.289 122.475 120.200 -0.025 0.000 3.148 85 E HA -0.290 4.061 4.350 0.002 0.000 0.342 85 E C -0.155 176.481 176.600 0.061 0.000 1.461 85 E CA 1.655 58.094 56.400 0.066 0.000 1.588 85 E CB -0.629 29.157 29.700 0.144 0.000 1.798 85 E HN 0.820 nan 8.360 nan 0.000 0.512 86 E N 0.408 120.655 120.200 0.078 0.000 2.496 86 E HA 0.176 4.527 4.350 0.002 0.000 0.202 86 E C -0.784 175.850 176.600 0.056 0.000 1.021 86 E CA 0.464 56.892 56.400 0.047 0.000 1.015 86 E CB 0.987 30.706 29.700 0.031 0.000 1.102 86 E HN 0.337 nan 8.360 nan 0.000 0.452 87 T N -1.541 113.077 114.554 0.107 0.000 2.833 87 T HA 0.781 5.132 4.350 0.002 0.000 0.297 87 T C -0.102 174.684 174.700 0.143 0.000 1.015 87 T CA -0.984 61.165 62.100 0.082 0.000 0.963 87 T CB 1.470 70.376 68.868 0.063 0.000 0.955 87 T HN 0.042 nan 8.240 nan 0.000 0.449 88 A N 3.736 126.588 122.820 0.055 0.000 2.324 88 A HA 0.801 5.122 4.320 0.002 0.000 0.330 88 A C -0.555 177.035 177.584 0.010 0.000 1.165 88 A CA -0.951 51.139 52.037 0.089 0.000 0.813 88 A CB 1.040 20.073 19.000 0.054 0.000 1.197 88 A HN 0.969 nan 8.150 nan 0.000 0.484 89 L N 3.572 124.839 121.223 0.074 0.000 2.287 89 L HA 0.528 4.868 4.340 0.002 0.000 0.287 89 L C -0.996 175.895 176.870 0.034 0.000 1.022 89 L CA -0.390 54.448 54.840 -0.003 0.000 0.814 89 L CB 0.999 43.074 42.059 0.026 0.000 1.217 89 L HN 0.521 nan 8.230 nan 0.000 0.420 90 I N 5.098 125.671 120.570 0.004 0.000 2.291 90 I HA 0.173 4.344 4.170 0.002 0.000 0.292 90 I C 1.044 177.173 176.117 0.019 0.000 1.064 90 I CA -0.069 61.241 61.300 0.018 0.000 1.269 90 I CB 0.544 38.548 38.000 0.007 0.000 1.418 90 I HN 0.788 nan 8.210 nan 0.000 0.485 91 T N 4.452 119.029 114.554 0.037 0.000 2.667 91 T HA 0.231 4.582 4.350 0.002 0.000 0.305 91 T C 0.403 175.122 174.700 0.032 0.000 1.022 91 T CA -0.503 61.621 62.100 0.039 0.000 0.995 91 T CB 1.105 70.008 68.868 0.059 0.000 1.026 91 T HN 0.627 nan 8.240 nan 0.000 0.527 92 R N 1.272 121.791 120.500 0.032 0.000 2.363 92 R HA 0.380 4.721 4.340 0.002 0.000 0.297 92 R C -2.868 173.455 176.300 0.039 0.000 1.208 92 R CA -2.151 53.966 56.100 0.029 0.000 1.121 92 R CB 0.706 31.018 30.300 0.019 0.000 1.124 92 R HN 0.448 nan 8.270 nan 0.000 0.561 93 P HA -0.053 nan 4.420 nan 0.000 0.261 93 P C 0.662 177.995 177.300 0.054 0.000 1.173 93 P CA 0.581 63.718 63.100 0.061 0.000 0.760 93 P CB 1.027 32.766 31.700 0.064 0.000 0.783 94 G N 3.705 112.541 108.800 0.060 0.000 2.469 94 G HA2 -0.193 3.768 3.960 0.002 0.000 0.220 94 G HA3 -0.193 3.768 3.960 0.002 0.000 0.220 94 G C 0.567 175.494 174.900 0.044 0.000 1.136 94 G CA 0.613 45.739 45.100 0.043 0.000 0.759 94 G HN 0.729 nan 8.290 nan 0.000 0.562 95 A N 0.966 123.821 122.820 0.059 0.000 2.395 95 A HA 0.557 4.878 4.320 0.002 0.000 0.286 95 A C -0.764 176.846 177.584 0.043 0.000 1.193 95 A CA -0.958 51.111 52.037 0.054 0.000 0.852 95 A CB 0.828 19.869 19.000 0.069 0.000 1.118 95 A HN 0.129 nan 8.150 nan 0.000 0.524 96 P HA -0.211 nan 4.420 nan 0.000 0.214 96 P C 1.708 179.023 177.300 0.025 0.000 1.163 96 P CA 2.128 65.243 63.100 0.025 0.000 0.889 96 P CB 0.027 31.739 31.700 0.019 0.000 0.790 97 S N -1.045 114.671 115.700 0.026 0.000 2.528 97 S HA -0.118 4.353 4.470 0.002 0.000 0.244 97 S C 1.722 176.340 174.600 0.029 0.000 0.982 97 S CA 0.903 59.117 58.200 0.023 0.000 0.953 97 S CB -0.842 62.372 63.200 0.024 0.000 0.754 97 S HN 0.188 nan 8.310 nan 0.000 0.529 98 R N 0.439 120.962 120.500 0.039 0.000 2.254 98 R HA 0.288 4.629 4.340 0.002 0.000 0.193 98 R C 2.127 178.449 176.300 0.038 0.000 0.929 98 R CA -0.032 56.095 56.100 0.045 0.000 1.038 98 R CB -0.097 30.243 30.300 0.066 0.000 1.009 98 R HN 0.351 nan 8.270 nan 0.000 0.512 99 R N 1.230 121.750 120.500 0.033 0.000 2.276 99 R HA -0.153 4.188 4.340 0.002 0.000 0.243 99 R C 1.860 178.173 176.300 0.021 0.000 1.161 99 R CA 1.848 57.965 56.100 0.028 0.000 1.007 99 R CB -0.379 29.935 30.300 0.023 0.000 0.867 99 R HN 0.114 nan 8.270 nan 0.000 0.472 100 K N 1.193 121.604 120.400 0.018 0.000 2.500 100 K HA 0.073 4.394 4.320 0.002 0.000 0.206 100 K C 1.083 177.690 176.600 0.012 0.000 1.034 100 K CA 0.239 56.533 56.287 0.012 0.000 1.179 100 K CB -0.100 32.404 32.500 0.006 0.000 0.884 100 K HN 0.333 nan 8.250 nan 0.000 0.493 101 E N -0.349 119.862 120.200 0.019 0.000 2.250 101 E HA -0.037 4.314 4.350 0.002 0.000 0.192 101 E C 1.672 178.284 176.600 0.020 0.000 0.986 101 E CA 0.604 57.015 56.400 0.019 0.000 0.849 101 E CB 0.119 29.838 29.700 0.031 0.000 0.797 101 E HN 0.283 nan 8.360 nan 0.000 0.482 102 V N 2.083 122.010 119.914 0.022 0.000 2.324 102 V HA -0.314 3.807 4.120 0.002 0.000 0.250 102 V C 1.598 177.701 176.094 0.015 0.000 1.060 102 V CA 1.958 64.270 62.300 0.021 0.000 1.042 102 V CB -0.521 31.313 31.823 0.020 0.000 0.650 102 V HN 0.245 nan 8.190 nan 0.000 0.450 103 D N -0.411 119.995 120.400 0.010 0.000 2.421 103 D HA -0.277 4.364 4.640 0.002 0.000 0.195 103 D C 2.111 178.415 176.300 0.007 0.000 1.022 103 D CA 1.834 55.838 54.000 0.007 0.000 0.871 103 D CB -0.420 40.383 40.800 0.004 0.000 1.026 103 D HN 0.195 nan 8.370 nan 0.000 0.462 104 M N -0.410 119.194 119.600 0.007 0.000 2.149 104 M HA -0.149 4.332 4.480 0.002 0.000 0.261 104 M C 2.109 178.417 176.300 0.013 0.000 1.064 104 M CA 1.045 56.349 55.300 0.007 0.000 1.102 104 M CB -0.618 31.984 32.600 0.004 0.000 1.369 104 M HN 0.096 nan 8.290 nan 0.000 0.408 105 M N 0.895 120.505 119.600 0.017 0.000 2.065 105 M HA -0.175 4.306 4.480 0.002 0.000 0.259 105 M C 2.334 178.645 176.300 0.019 0.000 1.069 105 M CA 2.999 58.313 55.300 0.023 0.000 1.110 105 M CB -0.986 31.632 32.600 0.030 0.000 1.328 105 M HN 0.199 nan 8.290 nan 0.000 0.405 106 K N 0.114 120.522 120.400 0.014 0.000 2.032 106 K HA -0.203 4.118 4.320 0.002 0.000 0.209 106 K C 1.832 178.436 176.600 0.007 0.000 1.048 106 K CA 2.239 58.532 56.287 0.009 0.000 0.927 106 K CB -1.676 30.827 32.500 0.005 0.000 0.712 106 K HN 0.761 nan 8.250 nan 0.000 0.441 107 E N -0.136 120.068 120.200 0.007 0.000 2.130 107 E HA -0.136 4.215 4.350 0.002 0.000 0.196 107 E C 2.377 178.981 176.600 0.008 0.000 0.998 107 E CA 1.062 57.466 56.400 0.006 0.000 0.806 107 E CB -0.245 29.459 29.700 0.006 0.000 0.738 107 E HN 0.628 nan 8.360 nan 0.000 0.459 108 A N 0.661 123.488 122.820 0.012 0.000 1.970 108 A HA -0.018 4.303 4.320 0.002 0.000 0.216 108 A C 2.110 179.701 177.584 0.012 0.000 1.170 108 A CA 0.556 52.603 52.037 0.016 0.000 0.645 108 A CB -0.236 18.779 19.000 0.024 0.000 0.816 108 A HN 0.098 nan 8.150 nan 0.000 0.447 109 L N -0.501 120.728 121.223 0.010 0.000 2.068 109 L HA -0.133 4.208 4.340 0.002 0.000 0.204 109 L C 2.466 179.333 176.870 -0.006 0.000 1.076 109 L CA 1.409 56.250 54.840 0.003 0.000 0.753 109 L CB -0.561 41.503 42.059 0.009 0.000 0.910 109 L HN 0.468 nan 8.230 nan 0.000 0.439 110 E N 0.458 120.656 120.200 -0.004 0.000 2.265 110 E HA -0.212 4.139 4.350 0.002 0.000 0.196 110 E C 2.090 178.685 176.600 -0.008 0.000 0.996 110 E CA 1.210 57.606 56.400 -0.007 0.000 0.832 110 E CB -0.234 29.463 29.700 -0.006 0.000 0.756 110 E HN 0.457 nan 8.360 nan 0.000 0.491 111 K N 1.180 121.578 120.400 -0.004 0.000 2.555 111 K HA 0.070 4.391 4.320 0.002 0.000 0.193 111 K C 1.341 177.936 176.600 -0.008 0.000 1.032 111 K CA 0.670 56.956 56.287 -0.002 0.000 1.004 111 K CB -0.398 32.105 32.500 0.006 0.000 0.804 111 K HN 0.120 nan 8.250 nan 0.000 0.496 112 L N 0.063 121.273 121.223 -0.023 0.000 3.366 112 L HA 0.240 4.581 4.340 0.002 0.000 0.304 112 L C 0.953 177.788 176.870 -0.058 0.000 1.292 112 L CA 0.352 55.161 54.840 -0.051 0.000 1.012 112 L CB 0.323 42.329 42.059 -0.088 0.000 1.414 112 L HN 0.469 nan 8.230 nan 0.000 0.603 113 Q N -1.074 118.706 119.800 -0.033 0.000 2.478 113 Q HA -0.166 4.175 4.340 0.002 0.000 0.286 113 Q C -0.456 175.530 176.000 -0.025 0.000 1.299 113 Q CA 1.425 57.212 55.803 -0.027 0.000 0.826 113 Q CB -3.079 25.642 28.738 -0.029 0.000 1.199 113 Q HN 0.577 nan 8.270 nan 0.000 0.451 114 L N -0.253 120.957 121.223 -0.021 0.000 2.331 114 L HA 0.813 5.154 4.340 0.002 0.000 0.275 114 L C 0.498 177.361 176.870 -0.011 0.000 1.022 114 L CA -0.533 54.299 54.840 -0.013 0.000 0.812 114 L CB 1.302 43.355 42.059 -0.011 0.000 1.257 114 L HN 0.648 nan 8.230 nan 0.000 0.435 115 N N 4.205 122.899 118.700 -0.010 0.000 2.439 115 N HA 0.489 5.230 4.740 0.002 0.000 0.243 115 N C -0.714 174.774 175.510 -0.037 0.000 1.088 115 N CA -0.512 52.525 53.050 -0.022 0.000 0.940 115 N CB 0.904 39.378 38.487 -0.022 0.000 1.180 115 N HN 0.614 nan 8.380 nan 0.000 0.505 116 I N 2.358 122.907 120.570 -0.034 0.000 2.519 116 I HA 0.201 4.372 4.170 0.002 0.000 0.287 116 I C 0.323 176.404 176.117 -0.060 0.000 1.047 116 I CA -0.569 60.707 61.300 -0.040 0.000 1.381 116 I CB 1.075 39.060 38.000 -0.025 0.000 1.417 116 I HN 0.167 nan 8.210 nan 0.000 0.540 117 V N 6.025 125.893 119.914 -0.078 0.000 2.462 117 V HA 0.270 4.391 4.120 0.002 0.000 0.288 117 V C -0.027 176.025 176.094 -0.070 0.000 1.020 117 V CA -0.783 61.461 62.300 -0.093 0.000 0.857 117 V CB 1.529 33.256 31.823 -0.159 0.000 1.013 117 V HN 0.681 nan 8.190 nan 0.000 0.431 118 E N 3.633 123.805 120.200 -0.047 0.000 2.283 118 E HA 0.388 4.739 4.350 0.002 0.000 0.278 118 E C -0.240 176.343 176.600 -0.029 0.000 1.027 118 E CA -0.498 55.884 56.400 -0.030 0.000 0.843 118 E CB 1.760 31.448 29.700 -0.019 0.000 1.062 118 E HN 0.628 nan 8.360 nan 0.000 0.401 119 M N 4.733 124.322 119.600 -0.019 0.000 2.319 119 M HA 0.071 4.552 4.480 0.002 0.000 0.343 119 M C 0.114 176.409 176.300 -0.007 0.000 1.364 119 M CA -0.174 55.117 55.300 -0.015 0.000 1.292 119 M CB 0.196 32.793 32.600 -0.004 0.000 1.432 119 M HN 0.272 nan 8.290 nan 0.000 0.448 120 K N 1.288 121.681 120.400 -0.011 0.000 2.214 120 K HA 0.056 4.377 4.320 0.002 0.000 0.201 120 K C 0.224 176.821 176.600 -0.004 0.000 1.049 120 K CA 0.378 56.661 56.287 -0.006 0.000 0.978 120 K CB -0.347 32.148 32.500 -0.009 0.000 0.842 120 K HN 0.664 nan 8.250 nan 0.000 0.474 121 D N 2.940 123.337 120.400 -0.006 0.000 4.265 121 D HA -0.150 4.491 4.640 0.002 0.000 0.234 121 D C 0.780 177.080 176.300 0.000 0.000 1.386 121 D CA 0.816 54.814 54.000 -0.004 0.000 0.885 121 D CB 0.328 41.125 40.800 -0.005 0.000 1.239 121 D HN 0.386 nan 8.370 nan 0.000 0.681 122 E N 3.796 123.996 120.200 0.001 0.000 2.501 122 E HA -0.199 4.152 4.350 0.002 0.000 0.203 122 E C 1.133 177.736 176.600 0.004 0.000 1.072 122 E CA 0.910 57.312 56.400 0.003 0.000 0.885 122 E CB -0.365 29.337 29.700 0.003 0.000 0.813 122 E HN 0.573 nan 8.360 nan 0.000 0.556 123 N N -1.043 117.659 118.700 0.004 0.000 2.177 123 N HA 0.314 5.055 4.740 0.002 0.000 0.218 123 N C -0.255 175.258 175.510 0.006 0.000 1.182 123 N CA 0.619 53.672 53.050 0.005 0.000 0.882 123 N CB 1.452 39.941 38.487 0.004 0.000 1.052 123 N HN 0.405 nan 8.380 nan 0.000 0.519 124 A N 1.028 123.852 122.820 0.006 0.000 2.287 124 A HA 0.568 4.889 4.320 0.002 0.000 0.317 124 A C 0.279 177.870 177.584 0.012 0.000 1.220 124 A CA -0.390 51.652 52.037 0.008 0.000 0.835 124 A CB 0.651 19.654 19.000 0.004 0.000 1.180 124 A HN 0.091 nan 8.150 nan 0.000 0.500 125 T N 0.082 114.645 114.554 0.015 0.000 2.932 125 T HA 0.819 5.170 4.350 0.002 0.000 0.289 125 T C -0.586 174.130 174.700 0.027 0.000 1.039 125 T CA -0.810 61.303 62.100 0.021 0.000 1.024 125 T CB 1.465 70.344 68.868 0.019 0.000 1.090 125 T HN 1.460 nan 8.240 nan 0.000 0.496 126 L N 0.833 122.080 121.223 0.040 0.000 3.077 126 L HA 0.426 4.767 4.340 0.002 0.000 0.254 126 L C -2.376 174.542 176.870 0.079 0.000 0.959 126 L CA -0.672 54.200 54.840 0.053 0.000 1.030 126 L CB 1.851 43.941 42.059 0.052 0.000 1.679 126 L HN 0.710 nan 8.230 nan 0.000 0.468 127 D N 3.089 123.556 120.400 0.111 0.000 2.408 127 D HA 0.450 5.091 4.640 0.002 0.000 0.243 127 D C 1.012 177.401 176.300 0.147 0.000 1.075 127 D CA 0.415 54.506 54.000 0.150 0.000 0.832 127 D CB 2.208 43.165 40.800 0.262 0.000 1.162 127 D HN 0.700 nan 8.370 nan 0.000 0.515 128 G N 2.341 111.208 108.800 0.112 0.000 2.661 128 G HA2 -0.343 3.618 3.960 0.002 0.000 0.224 128 G HA3 -0.343 3.618 3.960 0.002 0.000 0.224 128 G C 1.526 176.485 174.900 0.099 0.000 1.114 128 G CA 1.270 46.432 45.100 0.104 0.000 0.751 128 G HN 0.594 nan 8.290 nan 0.000 0.609 129 G N 0.452 109.298 108.800 0.076 0.000 2.440 129 G HA2 -0.201 3.760 3.960 0.002 0.000 0.218 129 G HA3 -0.201 3.760 3.960 0.002 0.000 0.218 129 G C 1.361 176.325 174.900 0.106 0.000 1.154 129 G CA 1.118 46.240 45.100 0.036 0.000 0.767 129 G HN 0.414 nan 8.290 nan 0.000 0.552 130 D N -0.075 120.443 120.400 0.198 0.000 2.392 130 D HA 0.015 4.656 4.640 0.002 0.000 0.228 130 D C 0.361 176.727 176.300 0.109 0.000 1.003 130 D CA 0.367 54.441 54.000 0.123 0.000 0.917 130 D CB 0.393 41.245 40.800 0.086 0.000 0.890 130 D HN 0.098 nan 8.370 nan 0.000 0.532 131 V N 2.012 122.004 119.914 0.129 0.000 2.357 131 V HA 0.208 4.329 4.120 0.002 0.000 0.284 131 V C -0.161 176.042 176.094 0.182 0.000 1.018 131 V CA -0.846 61.562 62.300 0.179 0.000 0.841 131 V CB 1.956 33.900 31.823 0.202 0.000 0.991 131 V HN -0.086 nan 8.190 nan 0.000 0.437 132 L N 6.157 127.503 121.223 0.205 0.000 2.272 132 L HA 0.609 4.950 4.340 0.002 0.000 0.289 132 L C -0.984 175.957 176.870 0.118 0.000 1.032 132 L CA -0.102 54.833 54.840 0.158 0.000 0.810 132 L CB 1.070 43.222 42.059 0.156 0.000 1.205 132 L HN 0.555 nan 8.230 nan 0.000 0.422 133 F N 3.586 123.453 119.950 -0.138 0.000 2.375 133 F HA 0.372 4.899 4.527 0.001 0.000 0.361 133 F C 1.029 176.703 175.800 -0.210 0.000 1.117 133 F CA -0.406 57.333 58.000 -0.435 0.000 1.037 133 F CB 1.408 40.069 39.000 -0.565 0.000 1.192 133 F HN 0.653 nan 8.300 nan 0.000 0.452 134 T N 1.126 115.187 114.554 -0.821 0.000 3.107 134 T HA 0.322 4.673 4.350 0.002 0.000 0.249 134 T C 1.422 175.528 174.700 -0.991 0.000 1.096 134 T CA 0.400 62.107 62.100 -0.655 0.000 1.012 134 T CB -0.198 68.412 68.868 -0.429 0.000 0.977 134 T HN 1.338 nan 8.240 nan 0.000 0.527 135 G N 2.155 110.067 108.800 -1.480 0.000 2.195 135 G HA2 -0.281 3.680 3.960 0.002 0.000 0.246 135 G HA3 -0.281 3.680 3.960 0.002 0.000 0.246 135 G C 0.975 175.605 174.900 -0.450 0.000 0.984 135 G CA 0.231 44.835 45.100 -0.827 0.000 0.633 135 G HN 0.598 nan 8.290 nan 0.000 0.525 136 R N 0.226 120.442 120.500 -0.474 0.000 2.568 136 R HA 0.387 4.728 4.340 0.002 0.000 0.254 136 R C 0.666 177.024 176.300 0.097 0.000 0.925 136 R CA 0.749 56.831 56.100 -0.029 0.000 1.025 136 R CB 0.812 31.074 30.300 -0.063 0.000 1.428 136 R HN 0.692 nan 8.270 nan 0.000 0.573 137 E N -0.150 119.898 120.200 -0.253 0.000 2.421 137 E HA 0.234 4.585 4.350 0.002 0.000 0.276 137 E C -1.481 174.825 176.600 -0.490 0.000 1.154 137 E CA -0.857 55.471 56.400 -0.121 0.000 0.883 137 E CB 0.604 30.232 29.700 -0.121 0.000 1.429 137 E HN -0.176 nan 8.360 nan 0.000 0.436 138 F N 0.065 119.879 119.950 -0.226 0.000 2.538 138 F HA 0.653 5.181 4.527 0.001 0.000 0.325 138 F C -0.591 174.989 175.800 -0.367 0.000 1.066 138 F CA -0.699 57.193 58.000 -0.180 0.000 0.946 138 F CB 1.628 40.627 39.000 -0.001 0.000 1.199 138 F HN 0.331 nan 8.300 nan 0.000 0.473 139 F N 1.541 121.617 119.950 0.211 0.000 2.539 139 F HA 0.593 5.121 4.527 0.001 0.000 0.328 139 F C -0.890 174.986 175.800 0.126 0.000 1.148 139 F CA -1.045 57.023 58.000 0.114 0.000 0.940 139 F CB 1.844 40.852 39.000 0.013 0.000 1.194 139 F HN -0.000 nan 8.300 nan 0.000 0.438 140 V N 2.588 122.682 119.914 0.300 0.000 2.459 140 V HA 0.606 4.726 4.120 0.002 0.000 0.295 140 V C 0.279 176.457 176.094 0.141 0.000 1.029 140 V CA -0.857 61.559 62.300 0.192 0.000 0.874 140 V CB 1.700 33.609 31.823 0.144 0.000 0.985 140 V HN 0.852 nan 8.190 nan 0.000 0.438 141 G N 4.394 113.253 108.800 0.097 0.000 2.333 141 G HA2 0.531 4.492 3.960 0.002 0.000 0.290 141 G HA3 0.531 4.492 3.960 0.002 0.000 0.290 141 G C -0.409 174.510 174.900 0.031 0.000 1.150 141 G CA -0.517 44.619 45.100 0.060 0.000 0.895 141 G HN 0.676 nan 8.290 nan 0.000 0.444 142 L N 3.699 124.943 121.223 0.035 0.000 2.375 142 L HA 0.234 4.575 4.340 0.002 0.000 0.276 142 L C 0.975 177.841 176.870 -0.007 0.000 1.162 142 L CA -0.443 54.406 54.840 0.015 0.000 0.991 142 L CB -0.180 41.895 42.059 0.027 0.000 1.315 142 L HN 0.654 nan 8.230 nan 0.000 0.431 143 S N 0.820 116.491 115.700 -0.048 0.000 2.667 143 S HA 0.531 5.002 4.470 0.002 0.000 0.292 143 S C 1.252 175.805 174.600 -0.079 0.000 1.108 143 S CA -0.089 58.063 58.200 -0.081 0.000 0.992 143 S CB 1.154 64.241 63.200 -0.188 0.000 1.269 143 S HN 0.324 nan 8.310 nan 0.000 0.528 144 K N -0.196 120.147 120.400 -0.095 0.000 2.439 144 K HA 0.170 4.491 4.320 0.002 0.000 0.197 144 K C 1.930 178.489 176.600 -0.067 0.000 1.041 144 K CA 0.750 57.001 56.287 -0.061 0.000 0.970 144 K CB -0.703 31.772 32.500 -0.042 0.000 0.773 144 K HN 0.478 nan 8.250 nan 0.000 0.479 145 R N -0.407 120.014 120.500 -0.131 0.000 2.225 145 R HA 0.109 4.450 4.340 0.002 0.000 0.194 145 R C 0.127 176.400 176.300 -0.045 0.000 0.957 145 R CA 0.583 56.630 56.100 -0.087 0.000 1.042 145 R CB 0.531 30.748 30.300 -0.138 0.000 1.004 145 R HN 0.378 nan 8.270 nan 0.000 0.509 146 T N 2.085 116.601 114.554 -0.062 0.000 2.885 146 T HA 0.376 4.727 4.350 0.002 0.000 0.285 146 T C -0.302 174.394 174.700 -0.007 0.000 1.019 146 T CA -0.779 61.311 62.100 -0.016 0.000 1.010 146 T CB 1.787 70.653 68.868 -0.003 0.000 1.022 146 T HN 0.208 nan 8.240 nan 0.000 0.466 147 N N 0.552 119.256 118.700 0.008 0.000 2.629 147 N HA 0.324 5.065 4.740 0.002 0.000 0.279 147 N C 0.713 176.233 175.510 0.018 0.000 1.344 147 N CA -0.964 52.092 53.050 0.010 0.000 0.789 147 N CB 0.697 39.189 38.487 0.008 0.000 1.508 147 N HN 0.345 nan 8.380 nan 0.000 0.516 148 Q N -0.051 119.760 119.800 0.018 0.000 2.096 148 Q HA -0.120 4.221 4.340 0.002 0.000 0.208 148 Q C 1.479 177.491 176.000 0.019 0.000 0.993 148 Q CA 1.973 57.789 55.803 0.022 0.000 0.862 148 Q CB -0.076 28.673 28.738 0.019 0.000 0.915 148 Q HN 0.526 nan 8.270 nan 0.000 0.416 149 R N -0.679 119.829 120.500 0.014 0.000 2.082 149 R HA -0.069 4.272 4.340 0.002 0.000 0.234 149 R C 2.286 178.592 176.300 0.010 0.000 1.136 149 R CA 1.567 57.673 56.100 0.010 0.000 0.935 149 R CB -1.474 28.831 30.300 0.007 0.000 0.842 149 R HN 0.519 nan 8.270 nan 0.000 0.430 150 G N 0.417 109.225 108.800 0.013 0.000 2.469 150 G HA2 -0.270 3.691 3.960 0.002 0.000 0.219 150 G HA3 -0.270 3.691 3.960 0.002 0.000 0.219 150 G C 1.588 176.499 174.900 0.018 0.000 1.150 150 G CA 1.298 46.407 45.100 0.016 0.000 0.763 150 G HN 0.479 nan 8.290 nan 0.000 0.561 151 A N 0.806 123.641 122.820 0.025 0.000 1.898 151 A HA -0.001 4.320 4.320 0.002 0.000 0.216 151 A C 2.152 179.746 177.584 0.017 0.000 1.181 151 A CA 1.900 53.956 52.037 0.031 0.000 0.620 151 A CB -0.421 18.606 19.000 0.046 0.000 0.819 151 A HN 0.459 nan 8.150 nan 0.000 0.442 152 E N -0.251 119.958 120.200 0.015 0.000 2.070 152 E HA -0.196 4.154 4.350 0.002 0.000 0.197 152 E C 1.792 178.386 176.600 -0.009 0.000 1.004 152 E CA 1.485 57.890 56.400 0.007 0.000 0.805 152 E CB -0.338 29.367 29.700 0.008 0.000 0.744 152 E HN 0.712 nan 8.360 nan 0.000 0.451 153 I N 0.852 121.414 120.570 -0.015 0.000 2.676 153 I HA -0.189 3.982 4.170 0.002 0.000 0.259 153 I C 2.420 178.501 176.117 -0.060 0.000 1.194 153 I CA 0.390 61.669 61.300 -0.035 0.000 1.473 153 I CB -0.054 37.928 38.000 -0.030 0.000 1.096 153 I HN 0.145 nan 8.210 nan 0.000 0.443 154 L N 0.869 122.070 121.223 -0.037 0.000 2.068 154 L HA -0.064 4.277 4.340 0.002 0.000 0.204 154 L C 2.707 179.546 176.870 -0.053 0.000 1.076 154 L CA 1.525 56.344 54.840 -0.034 0.000 0.753 154 L CB -0.276 41.783 42.059 -0.001 0.000 0.910 154 L HN 0.147 nan 8.230 nan 0.000 0.439 155 A N -0.659 122.132 122.820 -0.048 0.000 1.972 155 A HA -0.268 4.053 4.320 0.002 0.000 0.219 155 A C 2.070 179.645 177.584 -0.016 0.000 1.169 155 A CA 1.794 53.815 52.037 -0.027 0.000 0.635 155 A CB -0.839 18.166 19.000 0.010 0.000 0.810 155 A HN 0.619 nan 8.150 nan 0.000 0.446 156 D N -0.490 119.885 120.400 -0.042 0.000 2.178 156 D HA -0.114 4.527 4.640 0.002 0.000 0.201 156 D C 1.668 177.904 176.300 -0.106 0.000 0.980 156 D CA 1.892 55.859 54.000 -0.055 0.000 0.842 156 D CB 0.046 40.813 40.800 -0.055 0.000 0.948 156 D HN 0.441 nan 8.370 nan 0.000 0.472 157 T N -1.256 113.172 114.554 -0.209 0.000 3.031 157 T HA 0.050 4.401 4.350 0.002 0.000 0.254 157 T C 0.973 175.393 174.700 -0.468 0.000 1.060 157 T CA 0.168 62.032 62.100 -0.394 0.000 1.135 157 T CB -0.138 68.361 68.868 -0.615 0.000 0.896 157 T HN 0.060 nan 8.240 nan 0.000 0.472 158 F N 2.067 121.965 119.950 -0.088 0.000 2.899 158 F HA 0.431 4.959 4.527 0.001 0.000 0.308 158 F C 1.443 177.301 175.800 0.098 0.000 1.221 158 F CA -0.931 57.072 58.000 0.006 0.000 1.265 158 F CB -0.007 38.916 39.000 -0.129 0.000 1.253 158 F HN -0.086 nan 8.300 nan 0.000 0.534 159 K N -0.084 120.406 120.400 0.151 0.000 2.127 159 K HA -0.226 4.095 4.320 0.002 0.000 0.208 159 K C 0.985 177.683 176.600 0.164 0.000 1.047 159 K CA 1.748 58.108 56.287 0.122 0.000 0.927 159 K CB -0.119 32.414 32.500 0.056 0.000 0.716 159 K HN 0.323 nan 8.250 nan 0.000 0.450 160 D N -0.798 119.728 120.400 0.210 0.000 2.389 160 D HA -0.093 4.548 4.640 0.002 0.000 0.221 160 D C -0.212 176.077 176.300 -0.019 0.000 0.974 160 D CA 1.205 55.272 54.000 0.112 0.000 0.923 160 D CB -0.058 40.840 40.800 0.164 0.000 0.892 160 D HN 0.181 nan 8.370 nan 0.000 0.518 161 Y N -0.976 119.484 120.300 0.267 0.000 2.581 161 Y HA 0.550 5.101 4.550 0.002 0.000 0.345 161 Y C 0.092 176.138 175.900 0.243 0.000 1.036 161 Y CA -1.582 56.702 58.100 0.306 0.000 1.042 161 Y CB 1.462 40.267 38.460 0.575 0.000 1.289 161 Y HN -0.250 nan 8.280 nan 0.000 0.471 162 A N 1.161 124.191 122.820 0.349 0.000 2.322 162 A HA 0.697 5.018 4.320 0.002 0.000 0.269 162 A C -1.136 176.603 177.584 0.258 0.000 1.094 162 A CA -0.402 51.765 52.037 0.217 0.000 0.807 162 A CB 0.317 19.395 19.000 0.129 0.000 1.047 162 A HN 0.488 nan 8.150 nan 0.000 0.487 163 V N 2.084 122.097 119.914 0.166 0.000 2.488 163 V HA 0.407 4.528 4.120 0.002 0.000 0.293 163 V C -0.033 176.132 176.094 0.119 0.000 1.027 163 V CA -0.406 61.984 62.300 0.150 0.000 0.862 163 V CB 1.396 33.268 31.823 0.081 0.000 1.008 163 V HN 0.940 nan 8.190 nan 0.000 0.428 164 S N 2.646 118.424 115.700 0.129 0.000 2.718 164 S HA 0.845 5.315 4.470 0.002 0.000 0.300 164 S C 0.132 174.879 174.600 0.245 0.000 1.117 164 S CA -0.674 57.648 58.200 0.203 0.000 1.002 164 S CB 2.058 65.448 63.200 0.317 0.000 1.092 164 S HN 0.873 nan 8.310 nan 0.000 0.542 165 T N -1.101 113.578 114.554 0.208 0.000 2.930 165 T HA 0.781 5.132 4.350 0.002 0.000 0.290 165 T C -0.954 173.833 174.700 0.145 0.000 1.052 165 T CA -0.859 61.340 62.100 0.164 0.000 1.017 165 T CB 1.589 70.520 68.868 0.106 0.000 1.137 165 T HN 0.535 nan 8.240 nan 0.000 0.511 166 V N 1.813 121.792 119.914 0.109 0.000 2.697 166 V HA 0.451 4.572 4.120 0.002 0.000 0.296 166 V C -3.013 173.122 176.094 0.068 0.000 1.140 166 V CA -2.014 60.329 62.300 0.072 0.000 0.921 166 V CB 2.079 33.928 31.823 0.044 0.000 1.036 166 V HN 0.762 nan 8.190 nan 0.000 0.438 167 P HA 0.136 nan 4.420 nan 0.000 0.262 167 P C -0.969 176.371 177.300 0.066 0.000 1.182 167 P CA 0.383 63.508 63.100 0.042 0.000 0.761 167 P CB 0.547 32.261 31.700 0.023 0.000 0.795 168 V N 3.635 123.588 119.914 0.065 0.000 2.409 168 V HA 0.532 4.653 4.120 0.002 0.000 0.291 168 V C 0.590 176.724 176.094 0.066 0.000 1.020 168 V CA -0.895 61.468 62.300 0.106 0.000 0.848 168 V CB 1.237 33.107 31.823 0.079 0.000 0.990 168 V HN 0.654 nan 8.190 nan 0.000 0.430 169 A N 3.737 126.606 122.820 0.081 0.000 2.366 169 A HA 0.543 4.864 4.320 0.002 0.000 0.250 169 A C 1.001 178.612 177.584 0.045 0.000 1.099 169 A CA 0.909 52.972 52.037 0.043 0.000 0.794 169 A CB -0.416 18.596 19.000 0.022 0.000 1.056 169 A HN 1.737 nan 8.150 nan 0.000 0.499 170 D N -0.820 119.596 120.400 0.027 0.000 3.292 170 D HA -0.053 4.588 4.640 0.002 0.000 0.175 170 D C 1.263 177.574 176.300 0.018 0.000 1.192 170 D CA 2.111 56.126 54.000 0.025 0.000 1.026 170 D CB -1.361 39.461 40.800 0.036 0.000 0.538 170 D HN 2.050 nan 8.370 nan 0.000 0.566 171 G N -0.642 108.175 108.800 0.028 0.000 3.820 171 G HA2 0.516 4.477 3.960 0.002 0.000 0.293 171 G HA3 0.516 4.477 3.960 0.002 0.000 0.293 171 G C 0.406 175.337 174.900 0.051 0.000 1.152 171 G CA 0.264 45.377 45.100 0.021 0.000 0.921 171 G HN 0.757 nan 8.290 nan 0.000 0.544 172 L N -0.214 121.042 121.223 0.055 0.000 2.416 172 L HA 0.555 4.896 4.340 0.002 0.000 0.262 172 L C 0.189 177.080 176.870 0.036 0.000 1.093 172 L CA -1.078 53.830 54.840 0.113 0.000 0.801 172 L CB 1.070 43.221 42.059 0.153 0.000 1.191 172 L HN 0.137 nan 8.230 nan 0.000 0.459 173 H N -0.671 118.375 119.070 -0.040 0.000 2.676 173 H HA 0.220 4.777 4.556 0.001 0.000 0.352 173 H C 0.354 175.554 175.328 -0.212 0.000 1.193 173 H CA -0.695 55.304 56.048 -0.083 0.000 1.243 173 H CB 1.483 31.190 29.762 -0.092 0.000 1.751 173 H HN 0.405 nan 8.280 nan 0.000 0.567 174 L N 1.176 122.337 121.223 -0.104 0.000 1.955 174 L HA -0.112 4.229 4.340 0.002 0.000 0.213 174 L C 1.169 177.646 176.870 -0.655 0.000 1.072 174 L CA 1.926 56.555 54.840 -0.351 0.000 0.755 174 L CB -0.513 41.470 42.059 -0.126 0.000 0.888 174 L HN 0.528 nan 8.230 nan 0.000 0.432 175 K N -0.331 119.886 120.400 -0.305 0.000 2.665 175 K HA -0.002 4.319 4.320 0.002 0.000 0.196 175 K C 1.691 178.127 176.600 -0.274 0.000 1.021 175 K CA 0.504 56.627 56.287 -0.273 0.000 1.066 175 K CB -0.195 32.242 32.500 -0.106 0.000 0.849 175 K HN 0.380 nan 8.250 nan 0.000 0.500 176 S N 0.522 116.001 115.700 -0.369 0.000 2.414 176 S HA -0.058 4.413 4.470 0.002 0.000 0.227 176 S C 1.031 175.561 174.600 -0.116 0.000 1.022 176 S CA 0.686 58.780 58.200 -0.177 0.000 0.958 176 S CB 0.008 63.181 63.200 -0.046 0.000 0.797 176 S HN 0.523 nan 8.310 nan 0.000 0.493 177 F N 0.360 120.303 119.950 -0.011 0.000 2.724 177 F HA 0.617 5.144 4.527 0.001 0.000 0.310 177 F C 0.208 175.986 175.800 -0.035 0.000 1.107 177 F CA -1.846 56.133 58.000 -0.034 0.000 1.218 177 F CB -0.700 38.276 39.000 -0.039 0.000 1.042 177 F HN 0.248 nan 8.300 nan 0.000 0.540 178 C N -0.271 118.942 119.300 -0.145 0.000 3.275 178 C HA 0.895 5.356 4.460 0.002 0.000 0.340 178 C C -0.651 174.304 174.990 -0.057 0.000 1.366 178 C CA -0.320 58.675 59.018 -0.038 0.000 1.227 178 C CB 1.401 29.145 27.740 0.005 0.000 1.512 178 C HN 1.036 nan 8.230 nan 0.000 0.461 179 S N 0.904 116.604 115.700 0.000 0.000 2.688 179 S HA 0.568 5.039 4.470 0.002 0.000 0.266 179 S C -1.415 173.225 174.600 0.067 0.000 1.061 179 S CA -0.698 57.524 58.200 0.037 0.000 0.844 179 S CB 0.675 63.914 63.200 0.065 0.000 1.103 179 S HN 1.161 nan 8.310 nan 0.000 0.471 180 M N 1.767 121.438 119.600 0.118 0.000 2.200 180 M HA 0.546 5.027 4.480 0.002 0.000 0.355 180 M C 1.079 177.511 176.300 0.220 0.000 1.283 180 M CA -0.195 55.199 55.300 0.156 0.000 1.124 180 M CB 0.561 33.335 32.600 0.291 0.000 1.625 180 M HN 1.079 nan 8.290 nan 0.000 0.463 181 A N 2.234 125.151 122.820 0.162 0.000 2.343 181 A HA 0.618 4.939 4.320 0.002 0.000 0.223 181 A C 0.824 178.533 177.584 0.209 0.000 1.214 181 A CA 0.601 52.766 52.037 0.213 0.000 0.900 181 A CB 0.250 19.310 19.000 0.099 0.000 0.942 181 A HN 0.907 nan 8.150 nan 0.000 0.507 182 G N -1.256 107.504 108.800 -0.068 0.000 2.321 182 G HA2 0.411 4.372 3.960 0.002 0.000 0.298 182 G HA3 0.411 4.372 3.960 0.002 0.000 0.298 182 G C -3.587 171.158 174.900 -0.259 0.000 1.385 182 G CA -0.805 43.999 45.100 -0.494 0.000 0.856 182 G HN -0.127 nan 8.290 nan 0.000 0.584 183 P HA 0.044 nan 4.420 nan 0.000 0.261 183 P C 0.729 177.930 177.300 -0.165 0.000 1.173 183 P CA 0.905 63.925 63.100 -0.134 0.000 0.760 183 P CB 0.232 31.970 31.700 0.062 0.000 0.783 184 N N 0.273 118.819 118.700 -0.256 0.000 2.681 184 N HA -0.244 4.497 4.740 0.002 0.000 0.250 184 N C -0.859 174.671 175.510 0.035 0.000 1.133 184 N CA 0.087 53.079 53.050 -0.097 0.000 0.732 184 N CB -0.508 37.900 38.487 -0.132 0.000 1.107 184 N HN 0.205 nan 8.380 nan 0.000 0.559 185 L N 1.856 123.066 121.223 -0.020 0.000 2.342 185 L HA 0.561 4.902 4.340 0.002 0.000 0.276 185 L C -0.631 176.229 176.870 -0.017 0.000 0.997 185 L CA -0.593 54.243 54.840 -0.007 0.000 0.838 185 L CB 1.382 43.421 42.059 -0.034 0.000 1.224 185 L HN 0.040 nan 8.230 nan 0.000 0.416 186 I N 5.096 125.651 120.570 -0.026 0.000 2.321 186 I HA 0.505 4.676 4.170 0.002 0.000 0.291 186 I C 0.515 176.604 176.117 -0.045 0.000 0.998 186 I CA -0.584 60.678 61.300 -0.063 0.000 1.227 186 I CB 1.630 39.547 38.000 -0.139 0.000 1.368 186 I HN 0.769 nan 8.210 nan 0.000 0.466 187 A N 7.343 130.154 122.820 -0.014 0.000 2.409 187 A HA 0.564 4.885 4.320 0.002 0.000 0.267 187 A C -0.593 176.986 177.584 -0.008 0.000 1.127 187 A CA -0.006 52.020 52.037 -0.019 0.000 0.795 187 A CB 0.231 19.266 19.000 0.057 0.000 1.061 187 A HN 0.629 nan 8.150 nan 0.000 0.502 188 I N 1.685 122.238 120.570 -0.029 0.000 2.785 188 I HA 0.684 4.855 4.170 0.002 0.000 0.302 188 I C 0.687 176.806 176.117 0.003 0.000 1.069 188 I CA -0.101 61.205 61.300 0.011 0.000 1.045 188 I CB 2.107 40.096 38.000 -0.020 0.000 1.236 188 I HN 0.676 nan 8.210 nan 0.000 0.429 189 G N 2.129 110.960 108.800 0.051 0.000 2.562 189 G HA2 0.397 4.358 3.960 0.002 0.000 0.275 189 G HA3 0.397 4.358 3.960 0.002 0.000 0.275 189 G C 0.225 175.095 174.900 -0.050 0.000 1.196 189 G CA 0.189 45.294 45.100 0.008 0.000 0.908 189 G HN 0.775 nan 8.290 nan 0.000 0.524 190 S N -1.307 114.359 115.700 -0.058 0.000 2.572 190 S HA 0.216 4.687 4.470 0.002 0.000 0.228 190 S C 1.183 175.735 174.600 -0.079 0.000 0.963 190 S CA 0.307 58.466 58.200 -0.068 0.000 0.939 190 S CB -0.325 62.842 63.200 -0.055 0.000 0.804 190 S HN 0.961 nan 8.310 nan 0.000 0.480 191 S N 0.756 116.397 115.700 -0.098 0.000 2.596 191 S HA 0.499 4.970 4.470 0.002 0.000 0.260 191 S C 1.354 175.871 174.600 -0.139 0.000 1.336 191 S CA 0.182 58.317 58.200 -0.108 0.000 0.993 191 S CB 0.447 63.575 63.200 -0.120 0.000 0.923 191 S HN 0.568 nan 8.310 nan 0.000 0.567 192 E N 0.889 121.018 120.200 -0.119 0.000 2.153 192 E HA -0.076 4.275 4.350 0.002 0.000 0.194 192 E C 2.261 178.759 176.600 -0.170 0.000 0.988 192 E CA 1.644 57.973 56.400 -0.120 0.000 0.811 192 E CB -1.197 28.451 29.700 -0.087 0.000 0.746 192 E HN 0.709 nan 8.360 nan 0.000 0.466 193 S N -0.814 114.755 115.700 -0.219 0.000 2.357 193 S HA 0.133 4.604 4.470 0.002 0.000 0.221 193 S C 2.451 176.725 174.600 -0.543 0.000 1.031 193 S CA 1.438 59.449 58.200 -0.314 0.000 0.982 193 S CB -0.428 62.593 63.200 -0.298 0.000 0.853 193 S HN 0.797 nan 8.310 nan 0.000 0.458 194 A N 1.706 124.125 122.820 -0.668 0.000 1.851 194 A HA -0.159 4.161 4.320 0.002 0.000 0.216 194 A C 2.188 179.534 177.584 -0.396 0.000 1.195 194 A CA 1.707 53.251 52.037 -0.822 0.000 0.622 194 A CB -0.985 17.750 19.000 -0.442 0.000 0.831 194 A HN 0.543 nan 8.150 nan 0.000 0.444 195 Q N -0.490 119.159 119.800 -0.251 0.000 2.096 195 Q HA -0.269 4.072 4.340 0.002 0.000 0.208 195 Q C 2.495 178.401 176.000 -0.157 0.000 0.993 195 Q CA 2.782 58.487 55.803 -0.163 0.000 0.862 195 Q CB -0.935 27.728 28.738 -0.126 0.000 0.915 195 Q HN 0.790 nan 8.270 nan 0.000 0.416 196 K N 0.960 121.257 120.400 -0.173 0.000 1.978 196 K HA -0.026 4.295 4.320 0.002 0.000 0.214 196 K C 2.236 178.753 176.600 -0.139 0.000 1.049 196 K CA 1.930 58.134 56.287 -0.138 0.000 0.939 196 K CB -1.458 30.963 32.500 -0.132 0.000 0.721 196 K HN 0.369 nan 8.250 nan 0.000 0.441 197 A N 0.337 123.048 122.820 -0.183 0.000 2.042 197 A HA -0.012 4.309 4.320 0.002 0.000 0.222 197 A C 2.353 179.865 177.584 -0.121 0.000 1.167 197 A CA 1.950 53.919 52.037 -0.113 0.000 0.649 197 A CB -0.437 18.525 19.000 -0.062 0.000 0.809 197 A HN 0.653 nan 8.150 nan 0.000 0.457 198 L N -0.822 120.318 121.223 -0.139 0.000 2.162 198 L HA 0.119 4.460 4.340 0.002 0.000 0.205 198 L C 2.640 179.423 176.870 -0.145 0.000 1.086 198 L CA 2.492 57.239 54.840 -0.154 0.000 0.778 198 L CB -0.814 41.173 42.059 -0.120 0.000 0.928 198 L HN 0.338 nan 8.230 nan 0.000 0.446 199 K N 0.263 120.598 120.400 -0.109 0.000 2.057 199 K HA -0.121 4.200 4.320 0.002 0.000 0.207 199 K C 1.981 178.537 176.600 -0.073 0.000 1.049 199 K CA 2.199 58.439 56.287 -0.078 0.000 0.931 199 K CB -1.456 31.005 32.500 -0.064 0.000 0.714 199 K HN 0.535 nan 8.250 nan 0.000 0.440 200 I N 0.305 120.825 120.570 -0.084 0.000 2.194 200 I HA -0.351 3.820 4.170 0.002 0.000 0.246 200 I C 2.874 178.940 176.117 -0.084 0.000 1.093 200 I CA 1.867 63.129 61.300 -0.064 0.000 1.355 200 I CB -0.211 37.754 38.000 -0.059 0.000 1.046 200 I HN 0.383 nan 8.210 nan 0.000 0.413 201 M N -0.581 118.884 119.600 -0.225 0.000 2.064 201 M HA -0.204 4.277 4.480 0.002 0.000 0.260 201 M C 2.409 178.677 176.300 -0.054 0.000 1.073 201 M CA 1.546 56.604 55.300 -0.402 0.000 1.124 201 M CB -0.494 31.495 32.600 -1.018 0.000 1.326 201 M HN 0.161 nan 8.290 nan 0.000 0.410 202 Q N 0.538 120.307 119.800 -0.050 0.000 2.112 202 Q HA -0.271 4.070 4.340 0.002 0.000 0.206 202 Q C 1.901 177.946 176.000 0.076 0.000 0.987 202 Q CA 1.826 57.662 55.803 0.054 0.000 0.858 202 Q CB -0.800 27.939 28.738 0.002 0.000 0.905 202 Q HN 0.640 nan 8.270 nan 0.000 0.420 203 Q N 0.163 119.988 119.800 0.041 0.000 2.014 203 Q HA -0.179 4.162 4.340 0.002 0.000 0.207 203 Q C 1.955 178.009 176.000 0.089 0.000 0.993 203 Q CA 1.782 57.614 55.803 0.049 0.000 0.850 203 Q CB -0.074 28.680 28.738 0.026 0.000 0.916 203 Q HN 0.423 nan 8.270 nan 0.000 0.417 204 M N 0.439 120.117 119.600 0.130 0.000 2.419 204 M HA 0.038 4.519 4.480 0.002 0.000 0.264 204 M C 1.276 177.702 176.300 0.210 0.000 1.082 204 M CA 0.074 55.475 55.300 0.170 0.000 1.119 204 M CB 0.167 32.892 32.600 0.209 0.000 1.398 204 M HN 0.014 nan 8.290 nan 0.000 0.453 205 S N 1.168 117.041 115.700 0.287 0.000 2.572 205 S HA -0.034 4.437 4.470 0.002 0.000 0.279 205 S C 0.598 175.302 174.600 0.172 0.000 1.341 205 S CA -0.438 57.936 58.200 0.289 0.000 1.043 205 S CB 0.441 63.924 63.200 0.471 0.000 0.887 205 S HN 0.247 nan 8.310 nan 0.000 0.516 206 D N 1.800 122.279 120.400 0.132 0.000 2.371 206 D HA 0.081 4.722 4.640 0.002 0.000 0.234 206 D C 0.270 176.648 176.300 0.129 0.000 1.049 206 D CA 0.941 54.999 54.000 0.097 0.000 0.907 206 D CB -0.239 40.597 40.800 0.060 0.000 0.891 206 D HN 0.658 nan 8.370 nan 0.000 0.531 207 H N -1.240 117.823 119.070 -0.013 0.000 3.014 207 H HA 0.481 5.038 4.556 0.002 0.000 0.337 207 H C -0.761 174.526 175.328 -0.067 0.000 1.320 207 H CA -0.635 55.364 56.048 -0.082 0.000 1.128 207 H CB 0.673 30.324 29.762 -0.185 0.000 1.862 207 H HN -0.175 nan 8.280 nan 0.000 0.536 208 R N 2.285 122.335 120.500 -0.750 0.000 2.202 208 R HA 0.454 4.794 4.340 0.002 0.000 0.334 208 R C -1.064 174.760 176.300 -0.793 0.000 1.036 208 R CA -0.432 55.340 56.100 -0.546 0.000 0.878 208 R CB -0.860 29.300 30.300 -0.233 0.000 1.067 208 R HN 0.502 nan 8.270 nan 0.000 0.457 209 Y N 1.180 121.252 120.300 -0.380 0.000 2.326 209 Y HA 0.162 4.713 4.550 0.002 0.000 0.333 209 Y C 0.871 176.658 175.900 -0.187 0.000 1.240 209 Y CA 0.087 58.028 58.100 -0.265 0.000 1.365 209 Y CB 1.179 39.550 38.460 -0.150 0.000 1.289 209 Y HN 0.639 nan 8.280 nan 0.000 0.548 210 D N 2.295 122.699 120.400 0.006 0.000 2.283 210 D HA 0.214 4.855 4.640 0.002 0.000 0.248 210 D C -0.569 175.730 176.300 -0.003 0.000 1.072 210 D CA -0.363 53.626 54.000 -0.017 0.000 0.929 210 D CB 1.428 42.212 40.800 -0.027 0.000 1.182 210 D HN 0.509 nan 8.370 nan 0.000 0.433 211 K N 0.142 120.522 120.400 -0.033 0.000 2.385 211 K HA 0.639 4.960 4.320 0.002 0.000 0.248 211 K C -1.527 175.026 176.600 -0.079 0.000 0.955 211 K CA -0.974 55.282 56.287 -0.050 0.000 0.816 211 K CB 1.823 34.291 32.500 -0.053 0.000 1.250 211 K HN 0.172 nan 8.250 nan 0.000 0.434 212 L N 1.658 122.821 121.223 -0.101 0.000 2.372 212 L HA 0.361 4.702 4.340 0.002 0.000 0.273 212 L C -1.284 175.490 176.870 -0.160 0.000 0.989 212 L CA 0.117 54.865 54.840 -0.154 0.000 0.841 212 L CB 1.958 43.893 42.059 -0.206 0.000 1.225 212 L HN 0.824 nan 8.230 nan 0.000 0.414 213 T N 4.523 118.989 114.554 -0.147 0.000 2.806 213 T HA 0.602 4.953 4.350 0.002 0.000 0.290 213 T C -0.244 174.363 174.700 -0.155 0.000 0.966 213 T CA -0.305 61.719 62.100 -0.126 0.000 1.060 213 T CB 1.132 69.944 68.868 -0.094 0.000 0.927 213 T HN 0.490 nan 8.240 nan 0.000 0.485 214 V N 2.138 121.974 119.914 -0.129 0.000 2.815 214 V HA 0.618 4.739 4.120 0.002 0.000 0.314 214 V C -2.065 173.990 176.094 -0.064 0.000 1.064 214 V CA -2.420 59.809 62.300 -0.118 0.000 0.952 214 V CB 1.929 33.688 31.823 -0.106 0.000 1.020 214 V HN 0.519 nan 8.190 nan 0.000 0.439 215 P HA 0.100 nan 4.420 nan 0.000 0.233 215 P C -0.189 177.106 177.300 -0.008 0.000 1.167 215 P CA 0.571 63.662 63.100 -0.015 0.000 0.770 215 P CB 0.148 31.853 31.700 0.008 0.000 0.837 216 D N -0.025 120.356 120.400 -0.032 0.000 2.440 216 D HA 0.101 4.742 4.640 0.002 0.000 0.239 216 D C 0.516 176.747 176.300 -0.114 0.000 1.084 216 D CA -0.424 53.531 54.000 -0.075 0.000 0.843 216 D CB 0.930 41.615 40.800 -0.192 0.000 1.097 216 D HN -0.301 nan 8.370 nan 0.000 0.531 217 D N 1.319 121.693 120.400 -0.043 0.000 2.170 217 D HA -0.197 4.444 4.640 0.002 0.000 0.193 217 D C 1.675 177.974 176.300 -0.002 0.000 1.004 217 D CA 1.141 55.153 54.000 0.021 0.000 0.860 217 D CB 0.126 40.968 40.800 0.070 0.000 0.931 217 D HN 0.499 nan 8.370 nan 0.000 0.448 218 I N 0.049 120.556 120.570 -0.105 0.000 2.546 218 I HA -0.181 3.990 4.170 0.002 0.000 0.255 218 I C 2.205 178.164 176.117 -0.263 0.000 1.163 218 I CA 0.646 61.855 61.300 -0.152 0.000 1.457 218 I CB -0.022 37.909 38.000 -0.116 0.000 1.092 218 I HN -0.035 nan 8.210 nan 0.000 0.434 219 A N 0.584 123.130 122.820 -0.456 0.000 2.014 219 A HA -0.033 4.288 4.320 0.002 0.000 0.218 219 A C 2.431 180.029 177.584 0.023 0.000 1.163 219 A CA 1.244 53.093 52.037 -0.313 0.000 0.652 219 A CB -0.558 18.243 19.000 -0.332 0.000 0.808 219 A HN 0.393 nan 8.150 nan 0.000 0.449 220 A N -0.016 122.816 122.820 0.020 0.000 2.234 220 A HA -0.115 4.206 4.320 0.002 0.000 0.216 220 A C 1.133 178.777 177.584 0.101 0.000 1.167 220 A CA 0.714 52.805 52.037 0.091 0.000 0.698 220 A CB -0.610 18.423 19.000 0.055 0.000 0.779 220 A HN 0.530 nan 8.150 nan 0.000 0.475 221 N N 0.331 119.064 118.700 0.055 0.000 2.414 221 N HA 0.352 5.093 4.740 0.002 0.000 0.256 221 N C -0.262 175.294 175.510 0.077 0.000 1.029 221 N CA 0.494 53.569 53.050 0.041 0.000 0.948 221 N CB 0.857 39.338 38.487 -0.009 0.000 1.102 221 N HN 0.557 nan 8.380 nan 0.000 0.496 222 C N 2.605 121.969 119.300 0.107 0.000 3.221 222 C HA 0.718 5.179 4.460 0.002 0.000 0.371 222 C C -0.773 174.292 174.990 0.124 0.000 2.951 222 C CA -0.834 58.246 59.018 0.104 0.000 1.273 222 C CB 0.483 28.300 27.740 0.128 0.000 3.371 222 C HN 0.556 nan 8.230 nan 0.000 0.457 223 I N 0.661 121.308 120.570 0.128 0.000 2.586 223 I HA 0.391 4.562 4.170 0.002 0.000 0.288 223 I C -1.678 174.540 176.117 0.168 0.000 1.147 223 I CA -0.154 61.223 61.300 0.128 0.000 1.047 223 I CB 1.885 39.915 38.000 0.051 0.000 1.244 223 I HN 0.859 nan 8.210 nan 0.000 0.429 224 Y N 7.552 127.909 120.300 0.094 0.000 2.420 224 Y HA 0.821 5.372 4.550 0.001 0.000 0.334 224 Y C -1.607 174.290 175.900 -0.005 0.000 1.094 224 Y CA -0.506 57.661 58.100 0.113 0.000 1.126 224 Y CB 1.301 39.889 38.460 0.213 0.000 1.217 224 Y HN 0.428 nan 8.280 nan 0.000 0.462 225 L N 4.979 125.621 121.223 -0.968 0.000 2.466 225 L HA 0.323 4.664 4.340 0.002 0.000 0.258 225 L C -1.052 175.236 176.870 -0.970 0.000 0.973 225 L CA -0.700 53.705 54.840 -0.726 0.000 0.826 225 L CB 2.142 43.982 42.059 -0.365 0.000 1.372 225 L HN 0.704 nan 8.230 nan 0.000 0.409 226 N N 2.568 120.950 118.700 -0.531 0.000 2.609 226 N HA 0.552 5.293 4.740 0.002 0.000 0.234 226 N C -0.891 174.490 175.510 -0.215 0.000 1.001 226 N CA -0.156 52.702 53.050 -0.320 0.000 0.926 226 N CB 1.187 39.625 38.487 -0.082 0.000 1.130 226 N HN 0.609 nan 8.380 nan 0.000 0.510 227 I N 2.811 123.253 120.570 -0.213 0.000 2.365 227 I HA 0.489 4.660 4.170 0.002 0.000 0.291 227 I C -1.938 174.114 176.117 -0.109 0.000 1.004 227 I CA -2.341 58.872 61.300 -0.146 0.000 1.311 227 I CB 0.671 38.586 38.000 -0.141 0.000 1.401 227 I HN 0.393 nan 8.210 nan 0.000 0.491 228 P HA 0.246 nan 4.420 nan 0.000 0.268 228 P C 0.514 177.781 177.300 -0.055 0.000 1.205 228 P CA 1.425 64.488 63.100 -0.061 0.000 0.771 228 P CB 0.542 32.215 31.700 -0.045 0.000 0.858 229 N N -0.803 117.869 118.700 -0.047 0.000 2.936 229 N HA -0.295 4.446 4.740 0.002 0.000 0.236 229 N C 0.946 176.432 175.510 -0.040 0.000 0.930 229 N CA 2.499 55.527 53.050 -0.037 0.000 0.966 229 N CB -2.565 35.903 38.487 -0.033 0.000 1.090 229 N HN 0.812 nan 8.380 nan 0.000 0.592 230 K N -1.994 118.373 120.400 -0.055 0.000 2.418 230 K HA 0.823 5.144 4.320 0.002 0.000 0.208 230 K C 2.254 178.812 176.600 -0.069 0.000 1.261 230 K CA 2.182 58.436 56.287 -0.055 0.000 0.874 230 K CB -0.454 32.006 32.500 -0.066 0.000 1.451 230 K HN 2.454 nan 8.250 nan 0.000 0.466 231 G N 0.066 108.797 108.800 -0.114 0.000 2.594 231 G HA2 -0.117 3.843 3.960 0.002 0.000 0.217 231 G HA3 -0.117 3.843 3.960 0.002 0.000 0.217 231 G C -0.644 174.117 174.900 -0.232 0.000 1.163 231 G CA -0.044 44.947 45.100 -0.182 0.000 1.074 231 G HN 0.809 nan 8.290 nan 0.000 0.589 232 H N 0.751 119.747 119.070 -0.123 0.000 3.026 232 H HA 0.426 4.983 4.556 0.001 0.000 0.289 232 H C -0.072 175.125 175.328 -0.218 0.000 1.022 232 H CA 0.888 56.790 56.048 -0.243 0.000 1.477 232 H CB 0.548 29.976 29.762 -0.557 0.000 1.510 232 H HN 0.454 nan 8.280 nan 0.000 0.535 233 V N 6.099 125.910 119.914 -0.171 0.000 2.483 233 V HA 0.200 4.320 4.120 0.002 0.000 0.297 233 V C -0.322 175.778 176.094 0.011 0.000 1.027 233 V CA -0.749 61.507 62.300 -0.073 0.000 0.855 233 V CB 2.193 33.920 31.823 -0.160 0.000 0.995 233 V HN 0.402 nan 8.190 nan 0.000 0.424 234 L N 5.963 127.303 121.223 0.195 0.000 2.409 234 L HA 0.708 5.049 4.340 0.002 0.000 0.272 234 L C -1.272 175.686 176.870 0.148 0.000 0.980 234 L CA -0.286 54.700 54.840 0.243 0.000 0.826 234 L CB 1.747 44.055 42.059 0.415 0.000 1.268 234 L HN 0.497 nan 8.230 nan 0.000 0.407 235 L N 6.065 127.312 121.223 0.040 0.000 2.265 235 L HA 0.540 4.881 4.340 0.002 0.000 0.289 235 L C -0.007 176.794 176.870 -0.114 0.000 1.033 235 L CA -0.216 54.573 54.840 -0.086 0.000 0.814 235 L CB 0.697 42.689 42.059 -0.111 0.000 1.203 235 L HN 0.629 nan 8.230 nan 0.000 0.423 236 H N 1.731 120.671 119.070 -0.216 0.000 2.834 236 H HA 0.617 5.174 4.556 0.002 0.000 0.369 236 H C -0.544 174.663 175.328 -0.203 0.000 1.174 236 H CA -1.258 54.552 56.048 -0.396 0.000 1.165 236 H CB 0.953 30.095 29.762 -1.033 0.000 1.820 236 H HN 0.279 nan 8.280 nan 0.000 0.558 237 R N 1.379 121.849 120.500 -0.049 0.000 2.570 237 R HA 0.056 4.397 4.340 0.002 0.000 0.277 237 R C 0.631 176.993 176.300 0.103 0.000 1.039 237 R CA 0.113 56.261 56.100 0.080 0.000 1.065 237 R CB -0.126 30.353 30.300 0.298 0.000 0.964 237 R HN 0.867 nan 8.270 nan 0.000 0.428 238 T N -0.164 114.417 114.554 0.044 0.000 2.791 238 T HA 0.060 4.411 4.350 0.002 0.000 0.323 238 T C -1.677 173.085 174.700 0.104 0.000 1.082 238 T CA -1.095 61.031 62.100 0.043 0.000 1.084 238 T CB 0.487 69.358 68.868 0.005 0.000 0.992 238 T HN 0.283 nan 8.240 nan 0.000 0.547 239 P HA 0.088 nan 4.420 nan 0.000 0.233 239 P C 0.942 178.267 177.300 0.043 0.000 1.167 239 P CA 0.467 63.626 63.100 0.097 0.000 0.770 239 P CB 0.073 31.826 31.700 0.088 0.000 0.837 240 E N -0.165 120.043 120.200 0.013 0.000 2.476 240 E HA -0.058 4.293 4.350 0.002 0.000 0.191 240 E C 0.917 177.467 176.600 -0.083 0.000 1.064 240 E CA 0.407 56.792 56.400 -0.024 0.000 0.866 240 E CB 0.133 29.821 29.700 -0.020 0.000 0.952 240 E HN 0.282 nan 8.360 nan 0.000 0.492 241 E N -1.202 118.929 120.200 -0.114 0.000 2.475 241 E HA 0.067 4.418 4.350 0.002 0.000 0.205 241 E C -0.459 175.756 176.600 -0.642 0.000 0.822 241 E CA 0.110 56.299 56.400 -0.353 0.000 1.240 241 E CB 0.771 30.321 29.700 -0.250 0.000 1.222 241 E HN 0.150 nan 8.360 nan 0.000 0.581 242 Y N 0.815 121.151 120.300 0.060 0.000 2.529 242 Y HA 0.184 4.735 4.550 0.001 0.000 0.319 242 Y C -2.104 173.847 175.900 0.086 0.000 1.063 242 Y CA -1.397 56.747 58.100 0.073 0.000 1.178 242 Y CB 1.255 39.772 38.460 0.094 0.000 1.123 242 Y HN 0.046 nan 8.280 nan 0.000 0.625 243 P HA -0.208 nan 4.420 nan 0.000 0.218 243 P C 0.760 178.132 177.300 0.121 0.000 1.146 243 P CA 1.685 64.856 63.100 0.118 0.000 0.813 243 P CB 0.661 32.402 31.700 0.068 0.000 0.778 244 E N -0.159 120.119 120.200 0.129 0.000 2.122 244 E HA -0.005 4.346 4.350 0.002 0.000 0.190 244 E C 2.238 178.897 176.600 0.098 0.000 0.977 244 E CA 0.830 57.287 56.400 0.095 0.000 0.820 244 E CB -0.773 28.975 29.700 0.081 0.000 0.770 244 E HN 0.277 nan 8.360 nan 0.000 0.462 245 S N 0.989 116.784 115.700 0.159 0.000 2.436 245 S HA 0.045 4.516 4.470 0.002 0.000 0.228 245 S C 2.003 176.765 174.600 0.270 0.000 1.014 245 S CA 0.687 58.980 58.200 0.156 0.000 0.950 245 S CB 0.060 63.366 63.200 0.176 0.000 0.784 245 S HN 0.349 nan 8.310 nan 0.000 0.504 246 A N 2.117 125.106 122.820 0.281 0.000 1.930 246 A HA -0.061 4.260 4.320 0.002 0.000 0.217 246 A C 2.006 179.685 177.584 0.159 0.000 1.175 246 A CA 1.217 53.422 52.037 0.279 0.000 0.627 246 A CB -0.347 18.796 19.000 0.238 0.000 0.815 246 A HN 0.407 nan 8.150 nan 0.000 0.443 247 K N -0.309 120.152 120.400 0.102 0.000 2.097 247 K HA -0.064 4.257 4.320 0.002 0.000 0.206 247 K C 1.753 178.352 176.600 -0.002 0.000 1.049 247 K CA 1.320 57.634 56.287 0.046 0.000 0.933 247 K CB -0.329 32.191 32.500 0.034 0.000 0.717 247 K HN 0.304 nan 8.250 nan 0.000 0.442 248 V N 0.601 120.493 119.914 -0.037 0.000 2.469 248 V HA -0.254 3.867 4.120 0.002 0.000 0.251 248 V C 1.723 177.674 176.094 -0.239 0.000 1.064 248 V CA 1.689 63.893 62.300 -0.161 0.000 1.066 248 V CB -0.596 31.073 31.823 -0.257 0.000 0.667 248 V HN 0.264 nan 8.190 nan 0.000 0.461 249 Y N -0.233 119.954 120.300 -0.187 0.000 2.314 249 Y HA -0.023 4.528 4.550 0.001 0.000 0.294 249 Y C 2.629 178.382 175.900 -0.246 0.000 1.119 249 Y CA 0.821 58.741 58.100 -0.301 0.000 1.179 249 Y CB -0.121 37.964 38.460 -0.625 0.000 1.025 249 Y HN 0.166 nan 8.280 nan 0.000 0.541 250 E N 0.795 120.981 120.200 -0.024 0.000 2.209 250 E HA -0.194 4.157 4.350 0.002 0.000 0.196 250 E C 1.513 178.113 176.600 -0.001 0.000 0.993 250 E CA 1.076 57.478 56.400 0.002 0.000 0.819 250 E CB -0.181 29.535 29.700 0.027 0.000 0.745 250 E HN 0.535 nan 8.360 nan 0.000 0.477 251 K N 0.330 120.712 120.400 -0.030 0.000 2.486 251 K HA 0.045 4.366 4.320 0.002 0.000 0.194 251 K C 0.594 177.171 176.600 -0.039 0.000 1.033 251 K CA 0.079 56.346 56.287 -0.034 0.000 1.004 251 K CB 0.051 32.519 32.500 -0.054 0.000 0.798 251 K HN 0.078 nan 8.250 nan 0.000 0.495 252 L N 1.982 123.174 121.223 -0.052 0.000 2.342 252 L HA 0.066 4.407 4.340 0.002 0.000 0.285 252 L C 1.157 178.053 176.870 0.042 0.000 1.095 252 L CA -0.015 54.793 54.840 -0.054 0.000 0.843 252 L CB 0.628 42.578 42.059 -0.183 0.000 1.201 252 L HN -0.022 nan 8.230 nan 0.000 0.445 253 K N 1.411 121.842 120.400 0.052 0.000 2.186 253 K HA -0.053 4.268 4.320 0.002 0.000 0.202 253 K C 1.407 178.073 176.600 0.110 0.000 1.052 253 K CA 1.176 57.506 56.287 0.073 0.000 0.965 253 K CB 0.054 32.581 32.500 0.046 0.000 0.746 253 K HN 0.798 nan 8.250 nan 0.000 0.457 254 D N 0.524 121.008 120.400 0.140 0.000 2.328 254 D HA 0.010 4.651 4.640 0.002 0.000 0.221 254 D C -0.264 176.147 176.300 0.186 0.000 1.072 254 D CA -0.012 54.080 54.000 0.154 0.000 0.850 254 D CB -0.237 40.644 40.800 0.135 0.000 0.922 254 D HN 0.194 nan 8.370 nan 0.000 0.516 255 H N -1.084 118.039 119.070 0.088 0.000 2.479 255 H HA 0.532 5.089 4.556 0.002 0.000 0.335 255 H C -0.013 175.392 175.328 0.129 0.000 1.142 255 H CA -0.645 55.492 56.048 0.147 0.000 1.234 255 H CB 1.769 31.605 29.762 0.123 0.000 1.503 255 H HN 0.283 nan 8.280 nan 0.000 0.510 256 M N 4.259 123.989 119.600 0.217 0.000 2.146 256 M HA 0.302 4.783 4.480 0.002 0.000 0.357 256 M C -1.468 174.943 176.300 0.184 0.000 1.261 256 M CA -0.339 55.047 55.300 0.143 0.000 1.106 256 M CB 0.208 32.848 32.600 0.067 0.000 1.612 256 M HN 0.420 nan 8.290 nan 0.000 0.470 257 L N 6.595 127.926 121.223 0.179 0.000 2.322 257 L HA 0.568 4.909 4.340 0.002 0.000 0.279 257 L C -0.666 176.295 176.870 0.152 0.000 1.036 257 L CA -0.570 54.423 54.840 0.255 0.000 0.807 257 L CB 1.587 43.833 42.059 0.312 0.000 1.226 257 L HN 0.726 nan 8.230 nan 0.000 0.433 258 I N 4.301 124.904 120.570 0.055 0.000 2.560 258 I HA 0.226 4.397 4.170 0.002 0.000 0.278 258 I C -2.366 173.494 176.117 -0.429 0.000 1.089 258 I CA -1.658 59.566 61.300 -0.126 0.000 1.086 258 I CB 2.023 39.965 38.000 -0.097 0.000 1.202 258 I HN 0.318 nan 8.210 nan 0.000 0.471 259 P HA 0.109 nan 4.420 nan 0.000 0.268 259 P C -0.701 176.430 177.300 -0.283 0.000 1.204 259 P CA 0.077 62.854 63.100 -0.538 0.000 0.768 259 P CB 1.672 33.250 31.700 -0.204 0.000 0.842 260 V N 2.282 122.053 119.914 -0.238 0.000 2.569 260 V HA 0.203 4.324 4.120 0.002 0.000 0.301 260 V C 0.417 176.495 176.094 -0.027 0.000 1.044 260 V CA -0.622 61.623 62.300 -0.091 0.000 0.874 260 V CB 1.679 33.471 31.823 -0.052 0.000 1.002 260 V HN 0.584 nan 8.190 nan 0.000 0.424 261 S N 4.296 119.994 115.700 -0.003 0.000 2.548 261 S HA 0.500 4.971 4.470 0.002 0.000 0.277 261 S C 0.578 175.198 174.600 0.034 0.000 1.315 261 S CA -0.239 57.969 58.200 0.014 0.000 1.050 261 S CB 0.710 63.913 63.200 0.005 0.000 0.918 261 S HN 0.671 nan 8.310 nan 0.000 0.497 262 M N 2.717 122.341 119.600 0.040 0.000 2.363 262 M HA 0.067 4.548 4.480 0.002 0.000 0.243 262 M C 2.110 178.434 176.300 0.040 0.000 1.364 262 M CA 1.065 56.390 55.300 0.041 0.000 1.104 262 M CB -1.526 31.105 32.600 0.052 0.000 1.570 262 M HN 0.882 nan 8.290 nan 0.000 0.564 263 S N 1.351 117.072 115.700 0.035 0.000 2.705 263 S HA -0.343 4.128 4.470 0.002 0.000 0.359 263 S C 1.622 176.236 174.600 0.023 0.000 1.373 263 S CA 2.394 60.604 58.200 0.016 0.000 1.179 263 S CB -1.126 62.065 63.200 -0.016 0.000 1.312 263 S HN 0.473 nan 8.310 nan 0.000 0.458 264 E N 1.636 121.850 120.200 0.024 0.000 2.038 264 E HA -0.007 4.344 4.350 0.002 0.000 0.195 264 E C 2.224 178.856 176.600 0.054 0.000 1.000 264 E CA 1.571 57.988 56.400 0.029 0.000 0.803 264 E CB -0.526 29.188 29.700 0.024 0.000 0.750 264 E HN 0.748 nan 8.360 nan 0.000 0.448 265 L N 0.647 121.918 121.223 0.080 0.000 2.376 265 L HA -0.083 4.258 4.340 0.002 0.000 0.219 265 L C 2.387 179.311 176.870 0.091 0.000 1.133 265 L CA 0.594 55.525 54.840 0.152 0.000 0.816 265 L CB -0.287 41.912 42.059 0.234 0.000 0.933 265 L HN 0.154 nan 8.230 nan 0.000 0.449 266 E N 0.935 121.164 120.200 0.048 0.000 2.274 266 E HA -0.193 4.158 4.350 0.002 0.000 0.194 266 E C 1.884 178.495 176.600 0.019 0.000 0.996 266 E CA 0.720 57.134 56.400 0.023 0.000 0.840 266 E CB 0.225 29.960 29.700 0.059 0.000 0.772 266 E HN 0.411 nan 8.360 nan 0.000 0.491 267 K N 0.033 120.452 120.400 0.032 0.000 2.280 267 K HA -0.081 4.240 4.320 0.002 0.000 0.202 267 K C 1.470 178.085 176.600 0.026 0.000 1.047 267 K CA 1.243 57.547 56.287 0.027 0.000 0.942 267 K CB 0.294 32.810 32.500 0.026 0.000 0.739 267 K HN 0.154 nan 8.250 nan 0.000 0.457 268 V N -2.352 117.581 119.914 0.033 0.000 3.006 268 V HA 0.195 4.316 4.120 0.002 0.000 0.357 268 V C -0.755 175.296 176.094 -0.072 0.000 1.377 268 V CA -0.485 61.835 62.300 0.033 0.000 1.198 268 V CB -0.217 31.681 31.823 0.125 0.000 1.216 268 V HN 0.153 nan 8.190 nan 0.000 0.520 269 D N 0.308 120.647 120.400 -0.102 0.000 2.981 269 D HA -0.131 4.509 4.640 0.002 0.000 0.223 269 D C 0.753 176.808 176.300 -0.407 0.000 1.151 269 D CA 1.523 55.410 54.000 -0.188 0.000 0.827 269 D CB -1.252 39.454 40.800 -0.157 0.000 1.101 269 D HN 0.887 nan 8.370 nan 0.000 0.426 270 G N 0.373 108.909 108.800 -0.441 0.000 2.356 270 G HA2 0.564 4.524 3.960 0.002 0.000 0.312 270 G HA3 0.564 4.524 3.960 0.002 0.000 0.312 270 G C 0.599 175.363 174.900 -0.227 0.000 1.096 270 G CA -0.496 44.193 45.100 -0.685 0.000 0.950 270 G HN 0.122 nan 8.290 nan 0.000 0.428 271 L N 1.667 122.763 121.223 -0.213 0.000 2.805 271 L HA 0.443 4.784 4.340 0.002 0.000 0.242 271 L C 1.752 178.603 176.870 -0.031 0.000 1.180 271 L CA -1.011 53.783 54.840 -0.077 0.000 1.001 271 L CB 0.522 42.538 42.059 -0.071 0.000 1.864 271 L HN 0.376 nan 8.230 nan 0.000 0.551 272 L N -0.363 120.882 121.223 0.037 0.000 2.023 272 L HA -0.144 4.197 4.340 0.002 0.000 0.205 272 L C 2.709 179.701 176.870 0.204 0.000 1.073 272 L CA 1.822 56.754 54.840 0.154 0.000 0.745 272 L CB -0.555 41.606 42.059 0.171 0.000 0.900 272 L HN 0.904 nan 8.230 nan 0.000 0.435 273 T N -3.926 110.701 114.554 0.121 0.000 2.833 273 T HA -0.148 4.203 4.350 0.002 0.000 0.269 273 T C 1.953 176.720 174.700 0.113 0.000 1.054 273 T CA 1.361 63.534 62.100 0.123 0.000 1.135 273 T CB -0.498 68.412 68.868 0.070 0.000 0.869 273 T HN 0.209 nan 8.240 nan 0.000 0.466 274 S N 1.087 116.815 115.700 0.046 0.000 2.387 274 S HA -0.127 4.344 4.470 0.002 0.000 0.230 274 S C 2.091 176.808 174.600 0.194 0.000 1.035 274 S CA 1.341 59.572 58.200 0.053 0.000 1.014 274 S CB -0.847 62.280 63.200 -0.121 0.000 0.836 274 S HN 0.725 nan 8.310 nan 0.000 0.466 275 C N 2.102 121.476 119.300 0.123 0.000 2.576 275 C HA 0.350 4.811 4.460 0.002 0.000 0.267 275 C C 1.374 176.479 174.990 0.192 0.000 1.364 275 C CA -0.444 58.612 59.018 0.063 0.000 1.723 275 C CB -1.735 25.750 27.740 -0.424 0.000 1.778 275 C HN 0.624 nan 8.230 nan 0.000 0.572 276 S N -0.980 114.881 115.700 0.267 0.000 2.588 276 S HA 0.769 5.240 4.470 0.002 0.000 0.275 276 S C -1.358 173.335 174.600 0.154 0.000 1.130 276 S CA -0.506 57.839 58.200 0.242 0.000 0.855 276 S CB 1.730 65.100 63.200 0.283 0.000 1.116 276 S HN -0.053 nan 8.310 nan 0.000 0.472 277 V N 2.099 122.081 119.914 0.113 0.000 2.443 277 V HA 0.428 4.549 4.120 0.002 0.000 0.293 277 V C -0.721 175.410 176.094 0.062 0.000 1.021 277 V CA -0.628 61.721 62.300 0.082 0.000 0.848 277 V CB 1.111 32.979 31.823 0.075 0.000 0.998 277 V HN 0.857 nan 8.190 nan 0.000 0.424 278 L N 5.888 127.136 121.223 0.042 0.000 2.305 278 L HA 0.597 4.938 4.340 0.002 0.000 0.281 278 L C -0.702 176.177 176.870 0.015 0.000 1.085 278 L CA -0.220 54.634 54.840 0.022 0.000 0.813 278 L CB 1.073 43.130 42.059 -0.002 0.000 1.157 278 L HN 0.426 nan 8.230 nan 0.000 0.436 279 I N 2.703 123.290 120.570 0.029 0.000 2.569 279 I HA 0.342 4.513 4.170 0.002 0.000 0.296 279 I C -0.253 175.877 176.117 0.021 0.000 1.028 279 I CA -0.355 60.951 61.300 0.010 0.000 1.082 279 I CB 1.917 39.909 38.000 -0.014 0.000 1.264 279 I HN 0.442 nan 8.210 nan 0.000 0.429 280 N N 4.699 123.400 118.700 0.002 0.000 2.417 280 N HA 0.372 5.113 4.740 0.002 0.000 0.274 280 N C -1.091 174.418 175.510 -0.002 0.000 0.987 280 N CA -0.535 52.526 53.050 0.018 0.000 0.912 280 N CB 1.218 39.714 38.487 0.015 0.000 1.177 280 N HN 0.470 nan 8.380 nan 0.000 0.490 281 K N 2.489 122.891 120.400 0.003 0.000 2.521 281 K HA 0.378 4.699 4.320 0.002 0.000 0.248 281 K C -0.115 176.493 176.600 0.014 0.000 0.978 281 K CA -0.522 55.742 56.287 -0.037 0.000 0.947 281 K CB 0.392 32.784 32.500 -0.180 0.000 1.165 281 K HN 0.621 nan 8.250 nan 0.000 0.445 282 K N 0.000 120.409 120.400 0.016 0.000 2.780 282 K HA 0.000 4.321 4.320 0.002 0.000 0.191 282 K CA 0.000 56.301 56.287 0.024 0.000 0.838 282 K CB 0.000 32.516 32.500 0.026 0.000 1.064 282 K HN 0.000 nan 8.250 nan 0.000 0.543