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 2phn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVEVFPVEG LPLIKEGDDL AELISSRVRF EDGDVLVVCS TVISKAEGRI DATA SEQUENCE RRLEEFNPSE RAKEIAARIG KPAEFVQAVL EESEEVLLDF PFLLVKAKFG DATA SEQUENCE NVCVNAGIDA SNVEEGSLLL PPLDPDGSAE KLRRRILELT GKRVGVIITD DATA SEQUENCE TNGRCFRRGV VGFAIGISGV KAMKDWIGRK DLYGRELEVT VECVADEIAA DATA SEQUENCE FANLLMGEGG DGIPAVVVRG LNVAGEGSME EIYRSEEEDV IRRCLKRCL 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 R N 0.391 120.895 120.500 0.007 0.000 2.410 2 R HA 0.862 5.228 4.340 0.043 0.000 0.288 2 R C -0.635 175.675 176.300 0.016 0.000 1.051 2 R CA -0.559 55.546 56.100 0.009 0.000 1.021 2 R CB 2.045 32.353 30.300 0.013 0.000 1.032 2 R HN 0.455 nan 8.270 nan 0.000 0.481 3 V N 2.609 122.531 119.914 0.013 0.000 2.628 3 V HA 0.282 4.428 4.120 0.043 0.000 0.306 3 V C -0.294 175.832 176.094 0.054 0.000 1.045 3 V CA -0.777 61.537 62.300 0.022 0.000 0.905 3 V CB 2.061 33.873 31.823 -0.018 0.000 0.997 3 V HN 0.748 nan 8.190 nan 0.000 0.436 4 E N 2.612 122.870 120.200 0.097 0.000 2.222 4 E HA 0.719 5.095 4.350 0.043 0.000 0.267 4 E C -1.605 175.118 176.600 0.205 0.000 0.884 4 E CA -0.682 55.816 56.400 0.164 0.000 0.764 4 E CB 2.727 32.546 29.700 0.198 0.000 1.169 4 E HN 0.407 nan 8.360 nan 0.000 0.413 5 V N 3.551 123.608 119.914 0.239 0.000 2.577 5 V HA 0.566 4.712 4.120 0.043 0.000 0.303 5 V C -0.937 175.302 176.094 0.242 0.000 1.042 5 V CA -0.920 61.488 62.300 0.180 0.000 0.872 5 V CB 0.533 32.518 31.823 0.269 0.000 0.998 5 V HN 0.626 nan 8.190 nan 0.000 0.423 6 F N 4.154 124.133 119.950 0.047 0.000 2.619 6 F HA 0.936 5.489 4.527 0.043 0.000 0.308 6 F C -3.067 172.733 175.800 -0.000 0.000 1.097 6 F CA -2.742 55.267 58.000 0.014 0.000 0.953 6 F CB 1.836 40.835 39.000 -0.002 0.000 1.287 6 F HN 0.294 nan 8.300 nan 0.000 0.446 7 P HA 0.239 nan 4.420 nan 0.000 0.277 7 P C -0.891 176.475 177.300 0.111 0.000 1.240 7 P CA -0.365 62.769 63.100 0.056 0.000 0.798 7 P CB 2.128 33.855 31.700 0.046 0.000 0.979 8 V N 2.909 122.847 119.914 0.039 0.000 2.368 8 V HA 0.186 4.332 4.120 0.043 0.000 0.266 8 V C 0.743 176.858 176.094 0.036 0.000 1.045 8 V CA -0.105 62.224 62.300 0.049 0.000 0.899 8 V CB -0.066 31.767 31.823 0.017 0.000 1.006 8 V HN 0.505 nan 8.190 nan 0.000 0.470 9 E N 2.848 123.072 120.200 0.040 0.000 2.227 9 E HA 0.605 4.982 4.350 0.043 0.000 0.268 9 E C 1.047 177.657 176.600 0.016 0.000 0.990 9 E CA -0.056 56.358 56.400 0.024 0.000 0.856 9 E CB 1.630 31.343 29.700 0.022 0.000 1.159 9 E HN 0.864 nan 8.360 nan 0.000 0.401 10 G N 1.258 110.064 108.800 0.010 0.000 2.159 10 G HA2 -0.278 3.708 3.960 0.043 0.000 0.256 10 G HA3 -0.278 3.708 3.960 0.043 0.000 0.256 10 G C 0.134 175.040 174.900 0.009 0.000 0.977 10 G CA -0.118 44.986 45.100 0.008 0.000 0.652 10 G HN 0.334 nan 8.290 nan 0.000 0.531 11 L N 2.172 123.402 121.223 0.011 0.000 2.456 11 L HA 0.361 4.727 4.340 0.043 0.000 0.272 11 L C -0.372 176.504 176.870 0.010 0.000 1.189 11 L CA -1.509 53.339 54.840 0.013 0.000 0.846 11 L CB 0.255 42.323 42.059 0.015 0.000 1.111 11 L HN 0.110 nan 8.230 nan 0.000 0.475 12 P HA 0.152 nan 4.420 nan 0.000 0.279 12 P C -0.750 176.555 177.300 0.008 0.000 1.282 12 P CA -0.658 62.447 63.100 0.008 0.000 0.788 12 P CB 0.635 32.340 31.700 0.009 0.000 1.139 13 L N 0.570 121.797 121.223 0.007 0.000 2.477 13 L HA 0.098 4.464 4.340 0.043 0.000 0.272 13 L C 0.732 177.607 176.870 0.007 0.000 1.157 13 L CA -0.288 54.556 54.840 0.006 0.000 0.889 13 L CB -0.311 41.752 42.059 0.006 0.000 1.158 13 L HN 0.175 nan 8.230 nan 0.000 0.473 14 I N 4.521 125.095 120.570 0.007 0.000 2.519 14 I HA 0.242 4.438 4.170 0.043 0.000 0.287 14 I C 0.332 176.453 176.117 0.007 0.000 1.047 14 I CA -0.077 61.228 61.300 0.008 0.000 1.381 14 I CB 1.201 39.205 38.000 0.008 0.000 1.417 14 I HN 0.680 nan 8.210 nan 0.000 0.540 15 K N 3.733 124.137 120.400 0.007 0.000 2.439 15 K HA 0.496 4.842 4.320 0.043 0.000 0.260 15 K C -0.541 176.062 176.600 0.005 0.000 1.032 15 K CA -0.921 55.369 56.287 0.006 0.000 0.882 15 K CB 1.653 34.157 32.500 0.007 0.000 1.420 15 K HN 0.431 nan 8.250 nan 0.000 0.455 16 E N -0.194 120.009 120.200 0.005 0.000 2.465 16 E HA 0.086 4.462 4.350 0.043 0.000 0.260 16 E C 0.496 177.098 176.600 0.004 0.000 0.980 16 E CA 1.605 58.007 56.400 0.004 0.000 0.927 16 E CB -0.118 29.584 29.700 0.003 0.000 0.934 16 E HN 0.828 nan 8.360 nan 0.000 0.459 17 G N 3.975 112.777 108.800 0.003 0.000 2.213 17 G HA2 -0.227 3.759 3.960 0.043 0.000 0.236 17 G HA3 -0.227 3.759 3.960 0.043 0.000 0.236 17 G C -0.165 174.739 174.900 0.006 0.000 0.991 17 G CA 0.070 45.173 45.100 0.004 0.000 0.629 17 G HN 0.654 nan 8.290 nan 0.000 0.517 18 D N 1.207 121.611 120.400 0.007 0.000 2.423 18 D HA 0.391 5.057 4.640 0.043 0.000 0.238 18 D C -0.040 176.266 176.300 0.010 0.000 1.142 18 D CA 0.223 54.228 54.000 0.009 0.000 0.884 18 D CB 0.902 41.708 40.800 0.010 0.000 1.199 18 D HN 0.190 nan 8.370 nan 0.000 0.438 19 D N 2.318 122.726 120.400 0.013 0.000 2.467 19 D HA 0.098 4.764 4.640 0.043 0.000 0.220 19 D C 1.071 177.384 176.300 0.022 0.000 1.103 19 D CA -0.341 53.668 54.000 0.015 0.000 0.886 19 D CB 0.367 41.176 40.800 0.015 0.000 1.025 19 D HN 0.270 nan 8.370 nan 0.000 0.514 20 L N 2.715 123.950 121.223 0.021 0.000 2.141 20 L HA -0.116 4.250 4.340 0.043 0.000 0.209 20 L C 2.468 179.365 176.870 0.044 0.000 1.094 20 L CA 1.088 55.946 54.840 0.029 0.000 0.763 20 L CB -0.280 41.793 42.059 0.024 0.000 0.908 20 L HN 0.403 nan 8.230 nan 0.000 0.437 21 A N 0.177 123.019 122.820 0.037 0.000 1.883 21 A HA -0.282 4.064 4.320 0.043 0.000 0.217 21 A C 2.213 179.838 177.584 0.068 0.000 1.186 21 A CA 2.097 54.163 52.037 0.048 0.000 0.624 21 A CB -0.490 18.522 19.000 0.021 0.000 0.822 21 A HN 0.399 nan 8.150 nan 0.000 0.444 22 E N 0.021 120.250 120.200 0.049 0.000 2.051 22 E HA -0.129 4.247 4.350 0.043 0.000 0.192 22 E C 1.888 178.521 176.600 0.055 0.000 0.991 22 E CA 1.310 57.740 56.400 0.050 0.000 0.799 22 E CB -0.367 29.354 29.700 0.033 0.000 0.748 22 E HN 0.584 nan 8.360 nan 0.000 0.449 23 L N 0.056 121.307 121.223 0.047 0.000 2.012 23 L HA -0.183 4.183 4.340 0.043 0.000 0.210 23 L C 2.503 179.406 176.870 0.055 0.000 1.073 23 L CA 1.221 56.087 54.840 0.043 0.000 0.748 23 L CB -0.408 41.671 42.059 0.034 0.000 0.891 23 L HN 0.242 nan 8.230 nan 0.000 0.431 24 I N -1.133 119.485 120.570 0.081 0.000 2.286 24 I HA -0.220 3.976 4.170 0.043 0.000 0.245 24 I C 2.567 178.762 176.117 0.130 0.000 1.104 24 I CA 0.966 62.331 61.300 0.107 0.000 1.397 24 I CB -0.225 37.870 38.000 0.157 0.000 1.072 24 I HN 0.125 nan 8.210 nan 0.000 0.417 25 S N 0.354 116.173 115.700 0.199 0.000 2.399 25 S HA -0.151 4.345 4.470 0.043 0.000 0.231 25 S C 2.152 176.809 174.600 0.096 0.000 1.022 25 S CA 1.440 59.777 58.200 0.229 0.000 0.983 25 S CB -0.198 63.134 63.200 0.221 0.000 0.803 25 S HN 0.370 nan 8.310 nan 0.000 0.480 26 S N 1.074 116.813 115.700 0.065 0.000 2.419 26 S HA 0.008 4.504 4.470 0.043 0.000 0.233 26 S C 1.665 176.272 174.600 0.011 0.000 1.016 26 S CA 0.875 59.096 58.200 0.034 0.000 0.974 26 S CB -0.050 63.168 63.200 0.030 0.000 0.786 26 S HN 0.462 nan 8.310 nan 0.000 0.492 27 R N -0.064 120.436 120.500 0.001 0.000 2.365 27 R HA 0.282 4.648 4.340 0.043 0.000 0.223 27 R C -0.680 175.589 176.300 -0.052 0.000 0.899 27 R CA 0.113 56.203 56.100 -0.017 0.000 1.059 27 R CB 0.804 31.104 30.300 0.000 0.000 1.086 27 R HN 0.120 nan 8.270 nan 0.000 0.522 28 V N 0.961 120.802 119.914 -0.121 0.000 2.789 28 V HA 0.325 4.471 4.120 0.043 0.000 0.311 28 V C -0.644 175.285 176.094 -0.274 0.000 1.073 28 V CA -1.087 61.059 62.300 -0.258 0.000 0.921 28 V CB 2.411 33.807 31.823 -0.711 0.000 1.009 28 V HN 0.070 nan 8.190 nan 0.000 0.426 29 R N 3.061 123.445 120.500 -0.195 0.000 2.204 29 R HA 0.477 4.843 4.340 0.043 0.000 0.341 29 R C -1.260 174.990 176.300 -0.083 0.000 1.035 29 R CA -0.329 55.712 56.100 -0.098 0.000 0.887 29 R CB 0.332 30.606 30.300 -0.043 0.000 1.114 29 R HN 0.520 nan 8.270 nan 0.000 0.473 30 F N 2.063 122.062 119.950 0.081 0.000 2.380 30 F HA 0.273 4.826 4.527 0.043 0.000 0.325 30 F C 0.666 176.503 175.800 0.062 0.000 1.136 30 F CA 0.124 58.172 58.000 0.079 0.000 1.171 30 F CB 1.030 40.060 39.000 0.050 0.000 1.230 30 F HN 0.422 nan 8.300 nan 0.000 0.554 31 E N 0.130 120.512 120.200 0.302 0.000 2.317 31 E HA 0.195 4.571 4.350 0.043 0.000 0.270 31 E C -1.527 175.149 176.600 0.127 0.000 0.885 31 E CA -1.106 55.395 56.400 0.168 0.000 0.760 31 E CB 1.575 31.354 29.700 0.131 0.000 1.227 31 E HN 0.381 nan 8.360 nan 0.000 0.434 32 D N 0.722 121.167 120.400 0.075 0.000 2.533 32 D HA 0.077 4.744 4.640 0.043 0.000 0.236 32 D C 1.150 177.473 176.300 0.038 0.000 1.137 32 D CA 1.783 55.806 54.000 0.039 0.000 0.867 32 D CB 0.875 41.690 40.800 0.024 0.000 1.170 32 D HN 0.810 nan 8.370 nan 0.000 0.474 33 G N 2.376 111.188 108.800 0.019 0.000 2.176 33 G HA2 -0.250 3.736 3.960 0.043 0.000 0.253 33 G HA3 -0.250 3.736 3.960 0.043 0.000 0.253 33 G C 0.189 175.108 174.900 0.032 0.000 0.979 33 G CA 0.007 45.117 45.100 0.017 0.000 0.641 33 G HN 0.529 nan 8.290 nan 0.000 0.530 34 D N -0.153 120.283 120.400 0.061 0.000 2.378 34 D HA 0.433 5.099 4.640 0.043 0.000 0.238 34 D C 0.577 176.899 176.300 0.037 0.000 1.180 34 D CA 0.330 54.382 54.000 0.088 0.000 0.895 34 D CB 1.491 42.419 40.800 0.214 0.000 1.192 34 D HN 0.231 nan 8.370 nan 0.000 0.438 35 V N 2.275 122.210 119.914 0.035 0.000 2.409 35 V HA 0.228 4.374 4.120 0.043 0.000 0.291 35 V C -0.236 175.874 176.094 0.026 0.000 1.020 35 V CA -0.925 61.382 62.300 0.011 0.000 0.848 35 V CB 1.592 33.417 31.823 0.004 0.000 0.990 35 V HN 0.287 nan 8.190 nan 0.000 0.430 36 L N 7.040 128.278 121.223 0.024 0.000 2.275 36 L HA 0.668 5.034 4.340 0.043 0.000 0.288 36 L C -0.402 176.480 176.870 0.019 0.000 1.046 36 L CA 0.281 55.155 54.840 0.057 0.000 0.805 36 L CB 1.470 43.577 42.059 0.079 0.000 1.193 36 L HN 0.459 nan 8.230 nan 0.000 0.426 37 V N 5.920 125.841 119.914 0.012 0.000 2.417 37 V HA 0.624 4.770 4.120 0.043 0.000 0.291 37 V C -0.413 175.687 176.094 0.010 0.000 1.024 37 V CA -0.651 61.654 62.300 0.009 0.000 0.861 37 V CB 1.719 33.545 31.823 0.006 0.000 0.985 37 V HN 0.546 nan 8.190 nan 0.000 0.436 38 V N 3.386 123.309 119.914 0.015 0.000 2.656 38 V HA 0.372 4.518 4.120 0.043 0.000 0.307 38 V C 0.199 176.302 176.094 0.015 0.000 1.051 38 V CA -0.821 61.488 62.300 0.016 0.000 0.893 38 V CB 2.026 33.860 31.823 0.019 0.000 0.999 38 V HN 1.150 nan 8.190 nan 0.000 0.426 39 C N 2.700 122.007 119.300 0.012 0.000 2.662 39 C HA 0.339 4.825 4.460 0.043 0.000 0.420 39 C C 2.207 177.202 174.990 0.009 0.000 1.314 39 C CA 0.338 59.365 59.018 0.014 0.000 1.963 39 C CB 0.222 27.968 27.740 0.009 0.000 2.686 39 C HN 1.134 nan 8.230 nan 0.000 0.609 40 S N 2.219 117.925 115.700 0.011 0.000 2.419 40 S HA -0.181 4.315 4.470 0.043 0.000 0.235 40 S C 1.431 176.018 174.600 -0.022 0.000 1.019 40 S CA 1.972 60.164 58.200 -0.013 0.000 0.982 40 S CB -1.202 61.982 63.200 -0.027 0.000 0.789 40 S HN 0.932 nan 8.310 nan 0.000 0.490 41 T N 2.642 117.191 114.554 -0.008 0.000 2.684 41 T HA -0.110 4.266 4.350 0.043 0.000 0.267 41 T C 2.019 176.715 174.700 -0.007 0.000 1.036 41 T CA 1.958 64.053 62.100 -0.007 0.000 1.148 41 T CB -0.800 68.069 68.868 0.003 0.000 0.863 41 T HN 0.631 nan 8.240 nan 0.000 0.436 42 V N 0.198 120.111 119.914 -0.003 0.000 2.548 42 V HA -0.038 4.108 4.120 0.043 0.000 0.249 42 V C 2.281 178.372 176.094 -0.004 0.000 1.055 42 V CA 0.975 63.275 62.300 -0.000 0.000 1.065 42 V CB -0.903 30.923 31.823 0.005 0.000 0.681 42 V HN 0.326 nan 8.190 nan 0.000 0.462 43 I N 1.439 122.003 120.570 -0.010 0.000 2.179 43 I HA -0.176 4.020 4.170 0.043 0.000 0.242 43 I C 2.799 178.901 176.117 -0.024 0.000 1.088 43 I CA 2.075 63.366 61.300 -0.016 0.000 1.357 43 I CB -1.564 36.423 38.000 -0.023 0.000 1.051 43 I HN 0.364 nan 8.210 nan 0.000 0.409 44 S N 0.749 116.427 115.700 -0.035 0.000 2.370 44 S HA -0.184 4.312 4.470 0.043 0.000 0.226 44 S C 1.952 176.541 174.600 -0.018 0.000 1.033 44 S CA 1.310 59.487 58.200 -0.038 0.000 1.011 44 S CB -0.157 63.013 63.200 -0.050 0.000 0.852 44 S HN 0.424 nan 8.310 nan 0.000 0.457 45 K N 1.414 121.808 120.400 -0.009 0.000 2.002 45 K HA -0.034 4.312 4.320 0.043 0.000 0.209 45 K C 2.430 179.030 176.600 -0.001 0.000 1.048 45 K CA 1.300 57.587 56.287 -0.001 0.000 0.930 45 K CB -0.377 32.125 32.500 0.002 0.000 0.714 45 K HN 0.331 nan 8.250 nan 0.000 0.438 46 A N 1.578 124.397 122.820 -0.002 0.000 1.972 46 A HA -0.187 4.159 4.320 0.043 0.000 0.219 46 A C 1.531 179.113 177.584 -0.002 0.000 1.169 46 A CA 1.485 53.522 52.037 -0.000 0.000 0.635 46 A CB -0.290 18.711 19.000 0.001 0.000 0.810 46 A HN 0.326 nan 8.150 nan 0.000 0.446 47 E N -1.235 118.961 120.200 -0.007 0.000 2.465 47 E HA 0.298 4.674 4.350 0.043 0.000 0.191 47 E C 0.800 177.396 176.600 -0.006 0.000 1.053 47 E CA 0.154 56.549 56.400 -0.008 0.000 0.869 47 E CB -0.117 29.574 29.700 -0.015 0.000 0.977 47 E HN 0.701 nan 8.360 nan 0.000 0.483 48 G N 2.443 111.242 108.800 -0.003 0.000 2.225 48 G HA2 -0.284 3.702 3.960 0.043 0.000 0.264 48 G HA3 -0.284 3.702 3.960 0.043 0.000 0.264 48 G C 0.556 175.458 174.900 0.002 0.000 1.060 48 G CA -0.148 44.952 45.100 0.001 0.000 0.833 48 G HN 0.117 nan 8.290 nan 0.000 0.498 49 R N -0.486 120.014 120.500 -0.000 0.000 2.480 49 R HA 0.300 4.666 4.340 0.043 0.000 0.277 49 R C 1.122 177.434 176.300 0.020 0.000 1.008 49 R CA -0.166 55.935 56.100 0.002 0.000 1.090 49 R CB 0.048 30.335 30.300 -0.022 0.000 1.234 49 R HN 0.573 nan 8.270 nan 0.000 0.549 50 I N 2.127 122.713 120.570 0.026 0.000 2.428 50 I HA 0.179 4.375 4.170 0.043 0.000 0.289 50 I C 0.433 176.587 176.117 0.063 0.000 1.019 50 I CA -0.155 61.172 61.300 0.045 0.000 1.351 50 I CB 0.665 38.687 38.000 0.036 0.000 1.412 50 I HN -0.249 nan 8.210 nan 0.000 0.513 51 R N 5.564 126.128 120.500 0.107 0.000 2.795 51 R HA 0.537 4.903 4.340 0.043 0.000 0.275 51 R C -0.741 175.659 176.300 0.168 0.000 0.981 51 R CA -1.050 55.133 56.100 0.138 0.000 0.917 51 R CB 1.788 32.246 30.300 0.262 0.000 1.202 51 R HN 0.515 nan 8.270 nan 0.000 0.469 52 R N 1.651 122.222 120.500 0.118 0.000 2.357 52 R HA 0.242 4.608 4.340 0.043 0.000 0.296 52 R C 1.511 177.953 176.300 0.237 0.000 1.052 52 R CA -0.402 55.775 56.100 0.127 0.000 0.988 52 R CB 1.045 31.377 30.300 0.053 0.000 1.025 52 R HN 0.534 nan 8.270 nan 0.000 0.469 53 L N 2.308 123.681 121.223 0.250 0.000 2.043 53 L HA -0.263 4.103 4.340 0.043 0.000 0.212 53 L C 2.376 179.428 176.870 0.303 0.000 1.075 53 L CA 1.849 56.885 54.840 0.326 0.000 0.752 53 L CB -0.269 41.914 42.059 0.207 0.000 0.891 53 L HN 0.721 nan 8.230 nan 0.000 0.432 54 E N -0.166 120.126 120.200 0.154 0.000 2.333 54 E HA -0.265 4.111 4.350 0.043 0.000 0.198 54 E C 1.508 178.126 176.600 0.029 0.000 1.007 54 E CA 1.236 57.688 56.400 0.088 0.000 0.845 54 E CB -0.282 29.446 29.700 0.047 0.000 0.766 54 E HN 0.596 nan 8.360 nan 0.000 0.507 55 E N 0.167 120.334 120.200 -0.056 0.000 2.204 55 E HA -0.056 4.320 4.350 0.043 0.000 0.194 55 E C -0.225 176.147 176.600 -0.379 0.000 0.989 55 E CA 0.384 56.612 56.400 -0.287 0.000 0.824 55 E CB -0.097 29.288 29.700 -0.524 0.000 0.756 55 E HN 0.249 nan 8.360 nan 0.000 0.477 56 F N 1.341 121.297 119.950 0.011 0.000 2.410 56 F HA 0.195 4.748 4.527 0.044 0.000 0.348 56 F C 0.535 176.341 175.800 0.009 0.000 1.106 56 F CA -0.980 57.023 58.000 0.005 0.000 1.163 56 F CB 0.575 39.575 39.000 0.001 0.000 1.129 56 F HN -0.219 nan 8.300 nan 0.000 0.516 57 N N 4.227 123.012 118.700 0.141 0.000 2.457 57 N HA 0.377 5.143 4.740 0.043 0.000 0.250 57 N C -2.904 172.663 175.510 0.096 0.000 0.982 57 N CA -2.042 51.062 53.050 0.089 0.000 0.941 57 N CB 0.821 39.335 38.487 0.045 0.000 1.120 57 N HN 0.109 nan 8.380 nan 0.000 0.505 58 P HA 0.105 nan 4.420 nan 0.000 0.276 58 P C -0.453 176.875 177.300 0.046 0.000 1.243 58 P CA -0.331 62.809 63.100 0.067 0.000 0.768 58 P CB 0.691 32.428 31.700 0.062 0.000 0.856 59 S N 1.630 117.353 115.700 0.038 0.000 2.596 59 S HA 0.027 4.523 4.470 0.043 0.000 0.260 59 S C 1.383 175.996 174.600 0.022 0.000 1.336 59 S CA -0.167 58.049 58.200 0.026 0.000 0.993 59 S CB 0.637 63.849 63.200 0.020 0.000 0.923 59 S HN 0.410 nan 8.310 nan 0.000 0.567 60 E N 0.953 121.163 120.200 0.017 0.000 2.110 60 E HA -0.175 4.201 4.350 0.043 0.000 0.193 60 E C 2.172 178.780 176.600 0.013 0.000 0.988 60 E CA 1.575 57.984 56.400 0.014 0.000 0.804 60 E CB -0.293 29.413 29.700 0.010 0.000 0.745 60 E HN 0.741 nan 8.360 nan 0.000 0.458 61 R N -0.199 120.307 120.500 0.010 0.000 2.096 61 R HA -0.183 4.183 4.340 0.043 0.000 0.240 61 R C 2.181 178.488 176.300 0.012 0.000 1.139 61 R CA 1.644 57.749 56.100 0.008 0.000 0.952 61 R CB -0.477 29.825 30.300 0.003 0.000 0.854 61 R HN 0.242 nan 8.270 nan 0.000 0.436 62 A N 1.160 123.989 122.820 0.014 0.000 1.908 62 A HA -0.204 4.142 4.320 0.043 0.000 0.218 62 A C 2.012 179.615 177.584 0.031 0.000 1.181 62 A CA 1.815 53.862 52.037 0.018 0.000 0.627 62 A CB -0.405 18.605 19.000 0.017 0.000 0.818 62 A HN 0.389 nan 8.150 nan 0.000 0.445 63 K N -0.372 120.046 120.400 0.030 0.000 2.057 63 K HA -0.168 4.178 4.320 0.043 0.000 0.207 63 K C 1.987 178.606 176.600 0.030 0.000 1.049 63 K CA 1.599 57.905 56.287 0.033 0.000 0.931 63 K CB -0.218 32.299 32.500 0.028 0.000 0.714 63 K HN 0.638 nan 8.250 nan 0.000 0.440 64 E N 0.738 120.952 120.200 0.022 0.000 2.058 64 E HA -0.200 4.176 4.350 0.043 0.000 0.194 64 E C 2.066 178.683 176.600 0.029 0.000 0.997 64 E CA 1.255 57.666 56.400 0.018 0.000 0.801 64 E CB -0.174 29.531 29.700 0.009 0.000 0.746 64 E HN 0.306 nan 8.360 nan 0.000 0.450 65 I N 1.035 121.626 120.570 0.036 0.000 2.252 65 I HA -0.220 3.976 4.170 0.043 0.000 0.245 65 I C 2.596 178.759 176.117 0.075 0.000 1.102 65 I CA 0.772 62.104 61.300 0.053 0.000 1.385 65 I CB -0.350 37.676 38.000 0.044 0.000 1.064 65 I HN 0.061 nan 8.210 nan 0.000 0.414 66 A N 1.003 123.866 122.820 0.071 0.000 1.940 66 A HA -0.221 4.126 4.320 0.043 0.000 0.219 66 A C 2.541 180.168 177.584 0.073 0.000 1.176 66 A CA 2.025 54.111 52.037 0.082 0.000 0.631 66 A CB -0.819 18.227 19.000 0.076 0.000 0.814 66 A HN 0.447 nan 8.150 nan 0.000 0.446 67 A N -0.518 122.339 122.820 0.060 0.000 1.972 67 A HA -0.137 4.209 4.320 0.043 0.000 0.219 67 A C 2.241 179.872 177.584 0.077 0.000 1.169 67 A CA 1.526 53.595 52.037 0.053 0.000 0.635 67 A CB -0.372 18.647 19.000 0.032 0.000 0.810 67 A HN 0.571 nan 8.150 nan 0.000 0.446 68 R N -0.498 120.065 120.500 0.106 0.000 2.119 68 R HA 0.089 4.455 4.340 0.043 0.000 0.222 68 R C 1.837 178.315 176.300 0.297 0.000 1.088 68 R CA 1.454 57.677 56.100 0.205 0.000 0.984 68 R CB -0.298 30.135 30.300 0.222 0.000 0.884 68 R HN 0.793 nan 8.270 nan 0.000 0.447 69 I N -3.676 116.997 120.570 0.171 0.000 3.956 69 I HA 0.414 4.610 4.170 0.043 0.000 0.333 69 I C 0.545 176.703 176.117 0.069 0.000 1.302 69 I CA 0.201 61.565 61.300 0.106 0.000 1.122 69 I CB 0.772 38.828 38.000 0.093 0.000 1.013 69 I HN 0.126 nan 8.210 nan 0.000 0.405 70 G N 2.358 111.202 108.800 0.072 0.000 2.298 70 G HA2 -0.208 3.778 3.960 0.043 0.000 0.287 70 G HA3 -0.208 3.778 3.960 0.043 0.000 0.287 70 G C -0.215 174.691 174.900 0.010 0.000 1.075 70 G CA 0.056 45.180 45.100 0.041 0.000 0.960 70 G HN 0.422 nan 8.290 nan 0.000 0.502 71 K N -0.579 119.836 120.400 0.025 0.000 2.395 71 K HA 0.552 4.898 4.320 0.043 0.000 0.247 71 K C -2.657 173.969 176.600 0.044 0.000 0.973 71 K CA -2.118 54.166 56.287 -0.004 0.000 0.828 71 K CB 1.922 34.427 32.500 0.007 0.000 1.272 71 K HN -0.037 nan 8.250 nan 0.000 0.439 72 P HA 0.037 nan 4.420 nan 0.000 0.265 72 P C 0.186 177.563 177.300 0.130 0.000 1.193 72 P CA 0.169 63.319 63.100 0.083 0.000 0.765 72 P CB 0.541 32.293 31.700 0.086 0.000 0.823 73 A N 3.335 126.212 122.820 0.095 0.000 1.972 73 A HA -0.218 4.128 4.320 0.043 0.000 0.219 73 A C 1.846 179.480 177.584 0.084 0.000 1.169 73 A CA 1.616 53.703 52.037 0.084 0.000 0.635 73 A CB -0.908 18.130 19.000 0.063 0.000 0.810 73 A HN 0.528 nan 8.150 nan 0.000 0.446 74 E N -1.046 119.219 120.200 0.109 0.000 2.110 74 E HA -0.134 4.242 4.350 0.043 0.000 0.193 74 E C 1.574 178.181 176.600 0.012 0.000 0.988 74 E CA 1.274 57.748 56.400 0.124 0.000 0.804 74 E CB -0.408 29.405 29.700 0.187 0.000 0.745 74 E HN 0.717 nan 8.360 nan 0.000 0.458 75 F N 0.397 120.298 119.950 -0.081 0.000 2.113 75 F HA -0.184 4.369 4.527 0.043 0.000 0.297 75 F C 1.974 177.675 175.800 -0.165 0.000 1.103 75 F CA 0.993 58.903 58.000 -0.151 0.000 1.248 75 F CB -0.280 38.675 39.000 -0.075 0.000 0.999 75 F HN -0.156 nan 8.300 nan 0.000 0.475 76 V N 0.488 120.396 119.914 -0.010 0.000 2.332 76 V HA -0.342 3.804 4.120 0.043 0.000 0.248 76 V C 2.367 178.351 176.094 -0.184 0.000 1.055 76 V CA 2.154 64.400 62.300 -0.089 0.000 1.038 76 V CB -0.939 30.907 31.823 0.038 0.000 0.651 76 V HN 0.398 nan 8.190 nan 0.000 0.450 77 Q N 0.737 120.453 119.800 -0.140 0.000 2.061 77 Q HA -0.186 4.180 4.340 0.043 0.000 0.204 77 Q C 2.156 178.000 176.000 -0.260 0.000 0.984 77 Q CA 2.394 58.130 55.803 -0.112 0.000 0.846 77 Q CB -0.708 28.044 28.738 0.023 0.000 0.902 77 Q HN 0.588 nan 8.270 nan 0.000 0.421 78 A N -0.566 121.860 122.820 -0.656 0.000 1.908 78 A HA -0.165 4.181 4.320 0.043 0.000 0.218 78 A C 2.306 179.583 177.584 -0.511 0.000 1.181 78 A CA 1.796 53.263 52.037 -0.950 0.000 0.627 78 A CB -0.961 17.109 19.000 -1.550 0.000 0.818 78 A HN 0.287 nan 8.150 nan 0.000 0.445 79 V N 0.139 119.736 119.914 -0.529 0.000 2.295 79 V HA -0.274 3.872 4.120 0.043 0.000 0.246 79 V C 2.569 178.550 176.094 -0.188 0.000 1.049 79 V CA 2.036 64.124 62.300 -0.353 0.000 1.024 79 V CB -0.791 30.820 31.823 -0.353 0.000 0.648 79 V HN 0.581 nan 8.190 nan 0.000 0.447 80 L N -0.402 120.728 121.223 -0.155 0.000 2.083 80 L HA -0.185 4.181 4.340 0.043 0.000 0.209 80 L C 2.531 179.368 176.870 -0.054 0.000 1.083 80 L CA 1.611 56.403 54.840 -0.081 0.000 0.752 80 L CB -0.659 41.367 42.059 -0.054 0.000 0.899 80 L HN 0.393 nan 8.230 nan 0.000 0.433 81 E N -0.180 119.990 120.200 -0.051 0.000 2.268 81 E HA -0.230 4.146 4.350 0.043 0.000 0.195 81 E C 1.451 178.052 176.600 0.000 0.000 0.995 81 E CA 0.761 57.163 56.400 0.004 0.000 0.836 81 E CB 0.118 29.863 29.700 0.074 0.000 0.763 81 E HN 0.290 nan 8.360 nan 0.000 0.491 82 E N 0.174 120.355 120.200 -0.033 0.000 2.463 82 E HA 0.092 4.468 4.350 0.043 0.000 0.193 82 E C -0.727 175.871 176.600 -0.004 0.000 1.041 82 E CA -0.086 56.310 56.400 -0.007 0.000 0.879 82 E CB 0.545 30.231 29.700 -0.024 0.000 0.997 82 E HN -0.099 nan 8.360 nan 0.000 0.478 83 S N -0.615 115.069 115.700 -0.027 0.000 2.607 83 S HA 0.331 4.827 4.470 0.043 0.000 0.303 83 S C 0.418 174.995 174.600 -0.037 0.000 1.086 83 S CA -0.758 57.418 58.200 -0.041 0.000 0.995 83 S CB 1.721 64.890 63.200 -0.051 0.000 1.084 83 S HN 0.142 nan 8.310 nan 0.000 0.507 84 E N 0.814 120.983 120.200 -0.052 0.000 2.127 84 E HA 0.054 4.431 4.350 0.043 0.000 0.191 84 E C -0.146 176.429 176.600 -0.042 0.000 0.964 84 E CA 0.494 56.867 56.400 -0.046 0.000 0.832 84 E CB 0.336 30.001 29.700 -0.058 0.000 0.790 84 E HN 0.774 nan 8.360 nan 0.000 0.465 85 E N -0.288 119.882 120.200 -0.050 0.000 2.390 85 E HA 0.450 4.826 4.350 0.043 0.000 0.277 85 E C -1.197 175.378 176.600 -0.042 0.000 0.939 85 E CA -0.738 55.637 56.400 -0.042 0.000 0.769 85 E CB 2.092 31.768 29.700 -0.041 0.000 1.251 85 E HN -0.221 nan 8.360 nan 0.000 0.450 86 V N 3.078 122.973 119.914 -0.032 0.000 2.439 86 V HA 0.178 4.324 4.120 0.043 0.000 0.282 86 V C 0.618 176.696 176.094 -0.025 0.000 1.039 86 V CA -0.331 61.953 62.300 -0.026 0.000 0.913 86 V CB 0.929 32.740 31.823 -0.020 0.000 0.983 86 V HN 0.735 nan 8.190 nan 0.000 0.460 87 L N 4.284 125.493 121.223 -0.023 0.000 2.467 87 L HA 0.362 4.728 4.340 0.043 0.000 0.213 87 L C -0.436 176.415 176.870 -0.031 0.000 1.053 87 L CA 0.591 55.417 54.840 -0.023 0.000 0.847 87 L CB 0.299 42.346 42.059 -0.020 0.000 1.075 87 L HN 0.391 nan 8.230 nan 0.000 0.479 88 L N -0.068 121.129 121.223 -0.042 0.000 2.455 88 L HA 0.287 4.653 4.340 0.043 0.000 0.264 88 L C -0.588 176.218 176.870 -0.107 0.000 0.968 88 L CA -0.231 54.542 54.840 -0.111 0.000 0.827 88 L CB 1.722 43.638 42.059 -0.239 0.000 1.317 88 L HN -0.014 nan 8.230 nan 0.000 0.407 89 D N -0.011 120.338 120.400 -0.086 0.000 2.503 89 D HA 0.218 4.884 4.640 0.043 0.000 0.218 89 D C -0.324 175.995 176.300 0.031 0.000 1.183 89 D CA 0.063 54.047 54.000 -0.027 0.000 0.827 89 D CB 0.400 41.206 40.800 0.012 0.000 1.034 89 D HN 0.134 nan 8.370 nan 0.000 0.510 90 F N 1.126 120.926 119.950 -0.249 0.000 2.628 90 F HA 0.432 4.985 4.527 0.044 0.000 0.309 90 F C -2.239 173.318 175.800 -0.405 0.000 1.108 90 F CA -1.788 56.074 58.000 -0.230 0.000 0.971 90 F CB 2.139 41.062 39.000 -0.129 0.000 1.279 90 F HN -0.338 nan 8.300 nan 0.000 0.441 91 P HA 0.123 nan 4.420 nan 0.000 0.249 91 P C -0.875 176.190 177.300 -0.392 0.000 1.229 91 P CA 0.604 62.949 63.100 -1.258 0.000 0.788 91 P CB -0.208 30.858 31.700 -1.057 0.000 1.072 92 F N -2.079 117.750 119.950 -0.202 0.000 2.664 92 F HA 0.610 5.163 4.527 0.043 0.000 0.317 92 F C -1.156 174.630 175.800 -0.024 0.000 1.108 92 F CA -2.133 55.818 58.000 -0.083 0.000 0.957 92 F CB 0.573 39.526 39.000 -0.079 0.000 1.365 92 F HN -0.371 nan 8.300 nan 0.000 0.475 93 L N 3.247 124.630 121.223 0.267 0.000 2.272 93 L HA 0.556 4.922 4.340 0.043 0.000 0.284 93 L C -1.280 175.717 176.870 0.212 0.000 1.045 93 L CA -0.645 54.289 54.840 0.156 0.000 0.842 93 L CB 0.509 42.638 42.059 0.117 0.000 1.224 93 L HN 0.703 nan 8.230 nan 0.000 0.430 94 L N 6.914 128.251 121.223 0.190 0.000 2.282 94 L HA 0.749 5.115 4.340 0.043 0.000 0.288 94 L C -0.500 176.393 176.870 0.039 0.000 1.033 94 L CA -0.224 54.713 54.840 0.161 0.000 0.807 94 L CB 1.503 43.702 42.059 0.234 0.000 1.209 94 L HN 0.479 nan 8.230 nan 0.000 0.423 95 V N 1.863 121.773 119.914 -0.006 0.000 3.130 95 V HA 0.696 4.842 4.120 0.043 0.000 0.310 95 V C -0.783 175.251 176.094 -0.100 0.000 1.158 95 V CA -1.173 61.099 62.300 -0.048 0.000 1.029 95 V CB 1.812 33.607 31.823 -0.047 0.000 1.057 95 V HN 0.723 nan 8.190 nan 0.000 0.436 96 K N 2.605 122.935 120.400 -0.116 0.000 2.263 96 K HA 0.775 5.121 4.320 0.043 0.000 0.282 96 K C -0.069 176.421 176.600 -0.183 0.000 1.089 96 K CA 0.439 56.620 56.287 -0.176 0.000 0.907 96 K CB 0.418 32.830 32.500 -0.147 0.000 1.148 96 K HN 1.318 nan 8.250 nan 0.000 0.470 97 A N 4.393 127.053 122.820 -0.268 0.000 2.302 97 A HA 0.268 4.614 4.320 0.043 0.000 0.285 97 A C 0.599 178.062 177.584 -0.201 0.000 1.105 97 A CA -0.430 51.480 52.037 -0.212 0.000 0.816 97 A CB 0.447 19.291 19.000 -0.260 0.000 1.067 97 A HN 0.902 nan 8.150 nan 0.000 0.489 98 K N 0.437 120.820 120.400 -0.028 0.000 2.152 98 K HA -0.166 4.180 4.320 0.043 0.000 0.206 98 K C 1.222 177.851 176.600 0.048 0.000 1.048 98 K CA 2.096 58.391 56.287 0.013 0.000 0.933 98 K CB -0.397 32.141 32.500 0.063 0.000 0.721 98 K HN 0.856 nan 8.250 nan 0.000 0.447 99 F N -1.666 118.254 119.950 -0.051 0.000 2.558 99 F HA 0.229 4.782 4.527 0.043 0.000 0.298 99 F C 1.200 176.976 175.800 -0.040 0.000 1.119 99 F CA 0.683 58.671 58.000 -0.020 0.000 1.451 99 F CB 0.037 39.042 39.000 0.008 0.000 1.091 99 F HN 0.064 nan 8.300 nan 0.000 0.563 100 G N 0.229 108.598 108.800 -0.718 0.000 2.797 100 G HA2 -0.215 3.771 3.960 0.043 0.000 0.195 100 G HA3 -0.215 3.771 3.960 0.043 0.000 0.195 100 G C -0.134 173.927 174.900 -1.398 0.000 1.026 100 G CA -0.172 44.435 45.100 -0.821 0.000 0.759 100 G HN 0.508 nan 8.290 nan 0.000 0.475 101 N N 1.137 118.951 118.700 -1.477 0.000 2.468 101 N HA 0.337 5.103 4.740 0.043 0.000 0.265 101 N C 0.271 175.371 175.510 -0.685 0.000 1.199 101 N CA -0.127 52.286 53.050 -1.060 0.000 0.928 101 N CB 0.831 38.937 38.487 -0.635 0.000 1.059 101 N HN 0.030 nan 8.380 nan 0.000 0.467 102 V N 4.632 124.248 119.914 -0.497 0.000 2.446 102 V HA 0.073 4.219 4.120 0.043 0.000 0.276 102 V C 0.468 176.412 176.094 -0.250 0.000 1.030 102 V CA -0.115 62.006 62.300 -0.300 0.000 1.033 102 V CB -0.900 30.797 31.823 -0.209 0.000 0.993 102 V HN 0.818 nan 8.190 nan 0.000 0.477 103 C N 3.300 122.489 119.300 -0.186 0.000 3.311 103 C HA 0.710 5.196 4.460 0.043 0.000 0.325 103 C C -0.552 174.405 174.990 -0.056 0.000 1.352 103 C CA -1.082 57.856 59.018 -0.134 0.000 1.308 103 C CB 0.843 28.519 27.740 -0.107 0.000 1.619 103 C HN 0.453 nan 8.230 nan 0.000 0.469 104 V N 2.714 122.602 119.914 -0.043 0.000 2.637 104 V HA 0.253 4.399 4.120 0.043 0.000 0.296 104 V C 0.889 177.016 176.094 0.055 0.000 1.046 104 V CA 1.169 63.479 62.300 0.016 0.000 1.066 104 V CB 0.342 32.127 31.823 -0.064 0.000 0.968 104 V HN 1.132 nan 8.190 nan 0.000 0.483 105 N N 2.998 121.746 118.700 0.080 0.000 2.708 105 N HA -0.268 4.498 4.740 0.043 0.000 0.251 105 N C 0.736 176.240 175.510 -0.010 0.000 1.123 105 N CA 0.417 53.499 53.050 0.054 0.000 0.739 105 N CB -0.821 37.786 38.487 0.200 0.000 1.113 105 N HN 1.372 nan 8.380 nan 0.000 0.561 106 A N -1.437 121.389 122.820 0.009 0.000 2.826 106 A HA -0.076 4.270 4.320 0.043 0.000 0.274 106 A C 1.647 179.352 177.584 0.202 0.000 1.443 106 A CA 1.803 53.871 52.037 0.052 0.000 0.833 106 A CB -2.096 16.904 19.000 -0.001 0.000 1.023 106 A HN 1.926 nan 8.150 nan 0.000 0.600 107 G N -2.265 106.643 108.800 0.180 0.000 2.168 107 G HA2 -0.260 3.726 3.960 0.043 0.000 0.257 107 G HA3 -0.260 3.726 3.960 0.043 0.000 0.257 107 G C 0.100 175.046 174.900 0.077 0.000 0.997 107 G CA 0.484 45.708 45.100 0.207 0.000 0.708 107 G HN 1.485 nan 8.290 nan 0.000 0.520 108 I N 0.661 121.257 120.570 0.043 0.000 2.441 108 I HA 0.315 4.511 4.170 0.043 0.000 0.287 108 I C -0.117 176.080 176.117 0.133 0.000 1.049 108 I CA -0.346 60.963 61.300 0.015 0.000 1.381 108 I CB 1.092 39.009 38.000 -0.138 0.000 1.409 108 I HN -0.020 nan 8.210 nan 0.000 0.523 109 D N 4.636 125.110 120.400 0.125 0.000 2.505 109 D HA 0.455 5.122 4.640 0.043 0.000 0.249 109 D C -0.075 176.310 176.300 0.142 0.000 1.082 109 D CA -0.400 53.679 54.000 0.131 0.000 0.839 109 D CB 2.326 43.165 40.800 0.065 0.000 1.317 109 D HN 0.600 nan 8.370 nan 0.000 0.497 110 A N 2.136 125.022 122.820 0.109 0.000 2.423 110 A HA 0.285 4.631 4.320 0.043 0.000 0.246 110 A C 0.437 178.025 177.584 0.008 0.000 1.278 110 A CA -0.071 51.997 52.037 0.052 0.000 0.903 110 A CB 0.268 19.234 19.000 -0.057 0.000 0.997 110 A HN 0.308 nan 8.150 nan 0.000 0.510 111 S N 0.370 116.076 115.700 0.010 0.000 2.638 111 S HA 0.452 4.948 4.470 0.043 0.000 0.298 111 S C 0.402 175.008 174.600 0.009 0.000 1.111 111 S CA -0.639 57.561 58.200 -0.000 0.000 1.027 111 S CB 0.770 63.965 63.200 -0.009 0.000 1.064 111 S HN 0.436 nan 8.310 nan 0.000 0.525 112 N N -0.492 118.211 118.700 0.004 0.000 2.741 112 N HA -0.143 4.623 4.740 0.043 0.000 0.251 112 N C -0.479 175.038 175.510 0.011 0.000 1.112 112 N CA 1.188 54.241 53.050 0.006 0.000 0.750 112 N CB -1.675 36.815 38.487 0.005 0.000 1.119 112 N HN 0.562 nan 8.380 nan 0.000 0.561 113 V N -3.778 116.145 119.914 0.015 0.000 3.141 113 V HA 0.684 4.830 4.120 0.043 0.000 0.312 113 V C 0.454 176.559 176.094 0.018 0.000 1.157 113 V CA -1.159 61.153 62.300 0.020 0.000 1.041 113 V CB 1.937 33.778 31.823 0.031 0.000 1.071 113 V HN -0.037 nan 8.190 nan 0.000 0.441 114 E N 0.768 120.980 120.200 0.021 0.000 2.415 114 E HA 0.214 4.590 4.350 0.043 0.000 0.262 114 E C -0.005 176.609 176.600 0.023 0.000 1.038 114 E CA 0.114 56.525 56.400 0.019 0.000 0.921 114 E CB 0.368 30.079 29.700 0.019 0.000 0.950 114 E HN 0.829 nan 8.360 nan 0.000 0.438 115 E N 0.769 120.979 120.200 0.017 0.000 2.465 115 E HA 0.069 4.445 4.350 0.043 0.000 0.260 115 E C 0.678 177.295 176.600 0.028 0.000 0.980 115 E CA 0.936 57.346 56.400 0.017 0.000 0.927 115 E CB 0.016 29.722 29.700 0.011 0.000 0.934 115 E HN 0.672 nan 8.360 nan 0.000 0.459 116 G N 2.857 111.680 108.800 0.037 0.000 2.175 116 G HA2 -0.233 3.753 3.960 0.043 0.000 0.244 116 G HA3 -0.233 3.753 3.960 0.043 0.000 0.244 116 G C 0.046 174.993 174.900 0.079 0.000 0.982 116 G CA 0.180 45.313 45.100 0.055 0.000 0.641 116 G HN 0.550 nan 8.290 nan 0.000 0.527 117 S N -0.346 115.399 115.700 0.075 0.000 2.607 117 S HA 0.878 5.374 4.470 0.043 0.000 0.303 117 S C -0.326 174.341 174.600 0.111 0.000 1.086 117 S CA -0.224 58.032 58.200 0.094 0.000 0.995 117 S CB 1.933 65.173 63.200 0.068 0.000 1.084 117 S HN 1.344 nan 8.310 nan 0.000 0.507 118 L N -0.049 121.255 121.223 0.136 0.000 2.350 118 L HA 0.865 5.231 4.340 0.043 0.000 0.260 118 L C -1.295 175.633 176.870 0.097 0.000 1.015 118 L CA -0.966 53.956 54.840 0.137 0.000 0.821 118 L CB 0.858 43.024 42.059 0.177 0.000 1.370 118 L HN 0.464 nan 8.230 nan 0.000 0.416 119 L N 2.312 123.579 121.223 0.074 0.000 2.316 119 L HA 0.601 4.967 4.340 0.043 0.000 0.280 119 L C -0.776 176.099 176.870 0.009 0.000 1.006 119 L CA -0.225 54.637 54.840 0.038 0.000 0.836 119 L CB 1.016 43.091 42.059 0.027 0.000 1.221 119 L HN 0.650 nan 8.230 nan 0.000 0.418 120 L N 6.744 127.964 121.223 -0.005 0.000 2.436 120 L HA 0.443 4.809 4.340 0.043 0.000 0.265 120 L C -1.817 174.986 176.870 -0.111 0.000 1.168 120 L CA -1.811 53.004 54.840 -0.042 0.000 0.815 120 L CB 0.562 42.613 42.059 -0.014 0.000 1.109 120 L HN 0.479 nan 8.230 nan 0.000 0.462 121 P HA 0.164 nan 4.420 nan 0.000 0.272 121 P C -2.628 174.463 177.300 -0.348 0.000 1.230 121 P CA -1.544 61.293 63.100 -0.439 0.000 0.788 121 P CB -0.302 30.794 31.700 -1.007 0.000 0.949 122 P HA 0.119 nan 4.420 nan 0.000 0.269 122 P C 1.180 178.386 177.300 -0.158 0.000 1.209 122 P CA 0.145 63.134 63.100 -0.185 0.000 0.776 122 P CB 0.263 31.880 31.700 -0.138 0.000 0.876 123 L N 0.736 121.921 121.223 -0.063 0.000 2.083 123 L HA -0.097 4.269 4.340 0.043 0.000 0.209 123 L C 0.905 177.797 176.870 0.036 0.000 1.083 123 L CA 1.675 56.512 54.840 -0.006 0.000 0.752 123 L CB -0.257 41.805 42.059 0.005 0.000 0.899 123 L HN 0.428 nan 8.230 nan 0.000 0.433 124 D N -1.877 118.538 120.400 0.025 0.000 2.472 124 D HA 0.162 4.828 4.640 0.043 0.000 0.248 124 D C -2.000 174.328 176.300 0.047 0.000 1.271 124 D CA -1.617 52.417 54.000 0.056 0.000 0.888 124 D CB 1.037 41.863 40.800 0.043 0.000 1.337 124 D HN -0.199 nan 8.370 nan 0.000 0.526 125 P HA -0.059 nan 4.420 nan 0.000 0.216 125 P C 0.882 178.214 177.300 0.053 0.000 1.150 125 P CA 0.767 63.899 63.100 0.054 0.000 0.837 125 P CB 0.520 32.280 31.700 0.100 0.000 0.786 126 D N -0.664 119.776 120.400 0.066 0.000 2.117 126 D HA -0.095 4.571 4.640 0.043 0.000 0.197 126 D C 2.278 178.592 176.300 0.024 0.000 0.987 126 D CA 1.662 55.686 54.000 0.040 0.000 0.829 126 D CB -1.084 39.740 40.800 0.040 0.000 0.961 126 D HN 0.136 nan 8.370 nan 0.000 0.460 127 G N 0.167 108.983 108.800 0.027 0.000 2.418 127 G HA2 -0.239 3.747 3.960 0.043 0.000 0.217 127 G HA3 -0.239 3.747 3.960 0.043 0.000 0.217 127 G C 1.857 176.762 174.900 0.008 0.000 1.158 127 G CA 1.119 46.228 45.100 0.015 0.000 0.771 127 G HN 0.240 nan 8.290 nan 0.000 0.545 128 S N 1.220 116.926 115.700 0.009 0.000 2.359 128 S HA -0.059 4.437 4.470 0.043 0.000 0.224 128 S C 2.795 177.394 174.600 -0.001 0.000 1.035 128 S CA 1.293 59.494 58.200 0.002 0.000 1.018 128 S CB -0.463 62.736 63.200 -0.001 0.000 0.876 128 S HN 0.600 nan 8.310 nan 0.000 0.448 129 A N 1.352 124.173 122.820 0.002 0.000 1.902 129 A HA -0.174 4.172 4.320 0.043 0.000 0.217 129 A C 2.067 179.641 177.584 -0.016 0.000 1.181 129 A CA 1.765 53.799 52.037 -0.005 0.000 0.623 129 A CB -0.618 18.382 19.000 0.001 0.000 0.818 129 A HN 0.606 nan 8.150 nan 0.000 0.443 130 E N -0.114 120.079 120.200 -0.011 0.000 2.077 130 E HA -0.209 4.167 4.350 0.043 0.000 0.193 130 E C 1.957 178.545 176.600 -0.021 0.000 0.989 130 E CA 1.410 57.800 56.400 -0.017 0.000 0.800 130 E CB -0.098 29.597 29.700 -0.009 0.000 0.746 130 E HN 0.625 nan 8.360 nan 0.000 0.452 131 K N 0.373 120.765 120.400 -0.014 0.000 2.057 131 K HA -0.093 4.253 4.320 0.043 0.000 0.206 131 K C 2.307 178.894 176.600 -0.021 0.000 1.050 131 K CA 0.882 57.161 56.287 -0.014 0.000 0.935 131 K CB -0.122 32.373 32.500 -0.008 0.000 0.715 131 K HN 0.201 nan 8.250 nan 0.000 0.439 132 L N 0.963 122.172 121.223 -0.022 0.000 2.017 132 L HA -0.224 4.142 4.340 0.043 0.000 0.208 132 L C 2.765 179.598 176.870 -0.061 0.000 1.073 132 L CA 1.305 56.127 54.840 -0.030 0.000 0.745 132 L CB -0.230 41.815 42.059 -0.023 0.000 0.894 132 L HN 0.194 nan 8.230 nan 0.000 0.432 133 R N -0.216 120.242 120.500 -0.069 0.000 2.091 133 R HA -0.267 4.099 4.340 0.043 0.000 0.238 133 R C 2.411 178.659 176.300 -0.087 0.000 1.136 133 R CA 1.820 57.861 56.100 -0.098 0.000 0.959 133 R CB -0.194 30.059 30.300 -0.078 0.000 0.856 133 R HN 0.133 nan 8.270 nan 0.000 0.437 134 R N 0.670 121.136 120.500 -0.056 0.000 2.073 134 R HA -0.111 4.255 4.340 0.043 0.000 0.234 134 R C 2.198 178.474 176.300 -0.040 0.000 1.134 134 R CA 1.854 57.928 56.100 -0.043 0.000 0.952 134 R CB -0.514 29.769 30.300 -0.028 0.000 0.850 134 R HN 0.098 nan 8.270 nan 0.000 0.433 135 R N 0.338 120.817 120.500 -0.035 0.000 2.092 135 R HA 0.084 4.450 4.340 0.043 0.000 0.231 135 R C 2.144 178.425 176.300 -0.031 0.000 1.119 135 R CA 1.634 57.720 56.100 -0.023 0.000 0.970 135 R CB -0.636 29.658 30.300 -0.010 0.000 0.864 135 R HN 0.397 nan 8.270 nan 0.000 0.440 136 I N 0.141 120.670 120.570 -0.068 0.000 2.208 136 I HA -0.282 3.914 4.170 0.043 0.000 0.245 136 I C 2.001 178.064 176.117 -0.089 0.000 1.097 136 I CA 0.929 62.164 61.300 -0.108 0.000 1.363 136 I CB -0.351 37.474 38.000 -0.293 0.000 1.051 136 I HN 0.191 nan 8.210 nan 0.000 0.413 137 L N 0.941 122.112 121.223 -0.088 0.000 2.042 137 L HA -0.227 4.139 4.340 0.043 0.000 0.210 137 L C 2.336 179.191 176.870 -0.025 0.000 1.076 137 L CA 1.925 56.731 54.840 -0.057 0.000 0.749 137 L CB -0.634 41.393 42.059 -0.052 0.000 0.893 137 L HN 0.208 nan 8.230 nan 0.000 0.432 138 E N -0.693 119.495 120.200 -0.020 0.000 2.077 138 E HA -0.215 4.161 4.350 0.043 0.000 0.193 138 E C 2.244 178.848 176.600 0.006 0.000 0.989 138 E CA 1.538 57.935 56.400 -0.005 0.000 0.800 138 E CB -0.235 29.462 29.700 -0.005 0.000 0.746 138 E HN 0.512 nan 8.360 nan 0.000 0.452 139 L N 0.080 121.310 121.223 0.012 0.000 2.179 139 L HA -0.063 4.303 4.340 0.043 0.000 0.208 139 L C 2.480 179.377 176.870 0.046 0.000 1.096 139 L CA 1.459 56.318 54.840 0.032 0.000 0.779 139 L CB -0.075 42.012 42.059 0.047 0.000 0.922 139 L HN 0.291 nan 8.230 nan 0.000 0.443 140 T N -5.968 108.613 114.554 0.045 0.000 2.958 140 T HA 0.251 4.627 4.350 0.043 0.000 0.256 140 T C 1.430 176.159 174.700 0.048 0.000 0.983 140 T CA 0.515 62.657 62.100 0.071 0.000 0.924 140 T CB 0.974 69.923 68.868 0.135 0.000 1.136 140 T HN 0.306 nan 8.240 nan 0.000 0.506 141 G N 2.127 110.940 108.800 0.022 0.000 2.168 141 G HA2 -0.226 3.761 3.960 0.043 0.000 0.263 141 G HA3 -0.226 3.761 3.960 0.043 0.000 0.263 141 G C -0.062 174.843 174.900 0.009 0.000 0.977 141 G CA 0.349 45.457 45.100 0.013 0.000 0.659 141 G HN 0.657 nan 8.290 nan 0.000 0.533 142 K N 0.241 120.644 120.400 0.005 0.000 2.138 142 K HA 0.521 4.867 4.320 0.043 0.000 0.263 142 K C 0.398 176.962 176.600 -0.059 0.000 0.965 142 K CA -0.769 55.516 56.287 -0.004 0.000 0.868 142 K CB 1.270 33.798 32.500 0.047 0.000 1.083 142 K HN 0.302 nan 8.250 nan 0.000 0.443 143 R N 1.157 121.630 120.500 -0.046 0.000 2.204 143 R HA 0.303 4.669 4.340 0.043 0.000 0.341 143 R C -0.254 175.998 176.300 -0.079 0.000 1.035 143 R CA -0.459 55.603 56.100 -0.063 0.000 0.887 143 R CB 1.097 31.374 30.300 -0.038 0.000 1.114 143 R HN 0.249 nan 8.270 nan 0.000 0.473 144 V N 2.291 122.122 119.914 -0.137 0.000 2.732 144 V HA 0.712 4.858 4.120 0.043 0.000 0.310 144 V C 0.164 176.191 176.094 -0.112 0.000 1.053 144 V CA -0.476 61.726 62.300 -0.162 0.000 0.957 144 V CB 2.003 33.597 31.823 -0.382 0.000 1.018 144 V HN 0.842 nan 8.190 nan 0.000 0.452 145 G N 3.563 112.318 108.800 -0.076 0.000 2.425 145 G HA2 0.581 4.567 3.960 0.043 0.000 0.302 145 G HA3 0.581 4.567 3.960 0.043 0.000 0.302 145 G C -1.241 173.623 174.900 -0.059 0.000 1.159 145 G CA -0.397 44.669 45.100 -0.057 0.000 0.865 145 G HN 0.805 nan 8.290 nan 0.000 0.515 146 V N 1.947 121.833 119.914 -0.046 0.000 2.588 146 V HA 0.492 4.638 4.120 0.043 0.000 0.304 146 V C -0.335 175.752 176.094 -0.013 0.000 1.042 146 V CA -0.530 61.750 62.300 -0.033 0.000 0.877 146 V CB 1.649 33.447 31.823 -0.042 0.000 0.996 146 V HN 0.623 nan 8.190 nan 0.000 0.425 147 I N 5.155 125.725 120.570 -0.000 0.000 2.498 147 I HA 0.490 4.686 4.170 0.043 0.000 0.290 147 I C -0.955 175.175 176.117 0.022 0.000 1.032 147 I CA -0.679 60.629 61.300 0.013 0.000 1.073 147 I CB 2.110 40.121 38.000 0.018 0.000 1.251 147 I HN 0.327 nan 8.210 nan 0.000 0.426 148 I N 4.728 125.318 120.570 0.032 0.000 2.331 148 I HA 0.376 4.573 4.170 0.043 0.000 0.292 148 I C 0.249 176.404 176.117 0.064 0.000 0.998 148 I CA -0.173 61.151 61.300 0.039 0.000 1.267 148 I CB 1.198 39.220 38.000 0.037 0.000 1.386 148 I HN 0.518 nan 8.210 nan 0.000 0.476 149 T N 4.509 119.100 114.554 0.061 0.000 2.912 149 T HA 0.505 4.882 4.350 0.043 0.000 0.288 149 T C -0.785 173.973 174.700 0.097 0.000 1.030 149 T CA -0.521 61.631 62.100 0.086 0.000 1.020 149 T CB 2.362 71.264 68.868 0.056 0.000 1.056 149 T HN 0.482 nan 8.240 nan 0.000 0.480 150 D N 0.429 120.918 120.400 0.149 0.000 2.857 150 D HA 0.362 5.028 4.640 0.043 0.000 0.227 150 D C -0.716 175.696 176.300 0.188 0.000 1.192 150 D CA -0.299 53.788 54.000 0.144 0.000 0.857 150 D CB 1.780 42.677 40.800 0.162 0.000 1.645 150 D HN 0.326 nan 8.370 nan 0.000 0.482 151 T N 3.257 117.890 114.554 0.133 0.000 2.901 151 T HA 0.387 4.764 4.350 0.043 0.000 0.301 151 T C -0.173 174.631 174.700 0.172 0.000 1.012 151 T CA -0.187 61.995 62.100 0.136 0.000 1.135 151 T CB 0.166 69.073 68.868 0.065 0.000 0.936 151 T HN 0.251 nan 8.240 nan 0.000 0.539 152 N N 0.462 119.316 118.700 0.255 0.000 2.494 152 N HA 0.408 5.174 4.740 0.043 0.000 0.270 152 N C 0.100 175.720 175.510 0.184 0.000 1.285 152 N CA -0.726 52.427 53.050 0.172 0.000 0.812 152 N CB 2.249 40.778 38.487 0.069 0.000 1.557 152 N HN 0.662 nan 8.380 nan 0.000 0.487 153 G N 0.096 108.904 108.800 0.013 0.000 2.553 153 G HA2 0.535 4.521 3.960 0.043 0.000 0.278 153 G HA3 0.535 4.521 3.960 0.043 0.000 0.278 153 G C -0.214 174.688 174.900 0.003 0.000 1.349 153 G CA -0.095 44.986 45.100 -0.031 0.000 1.037 153 G HN 0.640 nan 8.290 nan 0.000 0.508 154 R N -2.233 118.243 120.500 -0.041 0.000 2.734 154 R HA 0.376 4.742 4.340 0.043 0.000 0.271 154 R C -0.427 175.792 176.300 -0.135 0.000 1.021 154 R CA -0.634 55.449 56.100 -0.028 0.000 0.893 154 R CB -0.094 30.294 30.300 0.146 0.000 1.244 154 R HN 0.915 nan 8.270 nan 0.000 0.464 155 C N -0.005 119.145 119.300 -0.249 0.000 2.676 155 C HA 0.519 5.005 4.460 0.043 0.000 0.416 155 C C 0.981 175.736 174.990 -0.392 0.000 1.299 155 C CA -0.282 58.397 59.018 -0.564 0.000 2.048 155 C CB -1.426 25.593 27.740 -1.201 0.000 2.713 155 C HN 0.848 nan 8.230 nan 0.000 0.624 156 F N -1.369 118.609 119.950 0.048 0.000 2.666 156 F HA -0.166 4.387 4.527 0.044 0.000 0.458 156 F C 0.786 176.606 175.800 0.034 0.000 0.561 156 F CA 1.630 59.655 58.000 0.041 0.000 1.129 156 F CB -1.636 37.387 39.000 0.037 0.000 1.751 156 F HN 0.805 nan 8.300 nan 0.000 0.275 157 R N 0.184 120.769 120.500 0.141 0.000 2.686 157 R HA 0.652 5.018 4.340 0.043 0.000 0.286 157 R C 0.172 176.498 176.300 0.044 0.000 0.969 157 R CA -1.068 55.089 56.100 0.094 0.000 0.898 157 R CB 2.175 32.529 30.300 0.090 0.000 1.183 157 R HN 0.023 nan 8.270 nan 0.000 0.456 158 R N 0.549 121.070 120.500 0.035 0.000 2.637 158 R HA 0.454 4.820 4.340 0.043 0.000 0.269 158 R C 0.273 176.574 176.300 0.002 0.000 1.089 158 R CA 0.357 56.464 56.100 0.011 0.000 1.177 158 R CB 0.643 30.952 30.300 0.014 0.000 1.091 158 R HN 0.889 nan 8.270 nan 0.000 0.540 159 G N -0.441 108.350 108.800 -0.014 0.000 2.758 159 G HA2 -0.152 3.834 3.960 0.043 0.000 0.686 159 G HA3 -0.152 3.834 3.960 0.043 0.000 0.686 159 G C -0.531 174.362 174.900 -0.012 0.000 1.389 159 G CA -0.448 44.643 45.100 -0.015 0.000 0.845 159 G HN 0.674 nan 8.290 nan 0.000 0.572 160 V N -1.307 118.600 119.914 -0.011 0.000 2.850 160 V HA 0.964 5.111 4.120 0.043 0.000 0.315 160 V C 0.824 176.912 176.094 -0.011 0.000 1.064 160 V CA 0.071 62.377 62.300 0.009 0.000 0.979 160 V CB 1.368 33.197 31.823 0.009 0.000 1.039 160 V HN 2.420 nan 8.190 nan 0.000 0.452 161 V N -0.370 119.535 119.914 -0.015 0.000 3.159 161 V HA 0.987 5.134 4.120 0.043 0.000 0.308 161 V C 0.350 176.353 176.094 -0.153 0.000 1.190 161 V CA -0.168 62.051 62.300 -0.135 0.000 1.037 161 V CB 1.324 32.984 31.823 -0.271 0.000 1.060 161 V HN 1.450 nan 8.190 nan 0.000 0.437 162 G N 0.570 109.259 108.800 -0.184 0.000 2.415 162 G HA2 0.601 4.588 3.960 0.043 0.000 0.269 162 G HA3 0.601 4.588 3.960 0.043 0.000 0.269 162 G C -1.295 173.432 174.900 -0.288 0.000 1.209 162 G CA -0.189 44.843 45.100 -0.113 0.000 0.835 162 G HN 0.584 nan 8.290 nan 0.000 0.534 163 F N 0.415 120.388 119.950 0.039 0.000 2.577 163 F HA 0.605 5.158 4.527 0.043 0.000 0.318 163 F C 0.649 176.480 175.800 0.052 0.000 1.065 163 F CA -0.836 57.192 58.000 0.046 0.000 0.929 163 F CB 2.191 41.227 39.000 0.060 0.000 1.237 163 F HN 0.651 nan 8.300 nan 0.000 0.468 164 A N 2.266 125.225 122.820 0.232 0.000 2.450 164 A HA 0.460 4.806 4.320 0.043 0.000 0.255 164 A C 0.563 178.247 177.584 0.168 0.000 1.096 164 A CA -0.060 52.064 52.037 0.144 0.000 0.778 164 A CB -0.296 18.747 19.000 0.072 0.000 1.031 164 A HN 0.905 nan 8.150 nan 0.000 0.494 165 I N -0.150 120.525 120.570 0.175 0.000 4.327 165 I HA 0.544 4.740 4.170 0.043 0.000 0.331 165 I C 0.619 176.852 176.117 0.194 0.000 1.348 165 I CA 0.105 61.558 61.300 0.255 0.000 1.152 165 I CB 0.552 38.806 38.000 0.423 0.000 1.151 165 I HN 0.577 nan 8.210 nan 0.000 0.410 166 G N 2.009 110.872 108.800 0.105 0.000 2.733 166 G HA2 0.698 4.684 3.960 0.043 0.000 0.297 166 G HA3 0.698 4.684 3.960 0.043 0.000 0.297 166 G C -1.500 173.419 174.900 0.031 0.000 1.422 166 G CA -0.377 44.764 45.100 0.069 0.000 0.942 166 G HN 0.025 nan 8.290 nan 0.000 0.510 167 I N 0.536 121.114 120.570 0.013 0.000 2.722 167 I HA 0.634 4.830 4.170 0.043 0.000 0.295 167 I C -0.763 175.350 176.117 -0.007 0.000 1.161 167 I CA -0.831 60.468 61.300 -0.002 0.000 1.032 167 I CB 2.140 40.130 38.000 -0.016 0.000 1.244 167 I HN 0.529 nan 8.210 nan 0.000 0.421 168 S N 2.450 118.142 115.700 -0.014 0.000 2.603 168 S HA 0.624 5.120 4.470 0.043 0.000 0.274 168 S C 0.289 174.873 174.600 -0.028 0.000 1.168 168 S CA 0.452 58.641 58.200 -0.020 0.000 0.963 168 S CB 1.515 64.703 63.200 -0.021 0.000 1.078 168 S HN 1.254 nan 8.310 nan 0.000 0.477 169 G N 1.846 110.629 108.800 -0.028 0.000 2.162 169 G HA2 -0.199 3.787 3.960 0.043 0.000 0.260 169 G HA3 -0.199 3.787 3.960 0.043 0.000 0.260 169 G C 0.130 175.012 174.900 -0.031 0.000 0.976 169 G CA 0.510 45.590 45.100 -0.033 0.000 0.655 169 G HN 1.857 nan 8.290 nan 0.000 0.533 170 V N -3.494 116.404 119.914 -0.026 0.000 2.823 170 V HA 0.777 4.923 4.120 0.043 0.000 0.312 170 V C 0.439 176.518 176.094 -0.024 0.000 1.072 170 V CA -1.903 60.383 62.300 -0.024 0.000 0.937 170 V CB 1.690 33.502 31.823 -0.018 0.000 1.013 170 V HN 0.244 nan 8.190 nan 0.000 0.430 171 K N 2.126 122.510 120.400 -0.027 0.000 2.524 171 K HA 0.283 4.629 4.320 0.043 0.000 0.279 171 K C 1.313 177.900 176.600 -0.022 0.000 0.993 171 K CA 0.549 56.819 56.287 -0.029 0.000 1.030 171 K CB 1.249 33.727 32.500 -0.036 0.000 0.891 171 K HN 0.956 nan 8.250 nan 0.000 0.488 172 A N 4.721 127.527 122.820 -0.024 0.000 1.872 172 A HA -0.034 4.312 4.320 0.043 0.000 0.214 172 A C 0.625 178.205 177.584 -0.006 0.000 1.187 172 A CA 1.105 53.128 52.037 -0.022 0.000 0.614 172 A CB 0.145 19.123 19.000 -0.036 0.000 0.826 172 A HN 0.556 nan 8.150 nan 0.000 0.442 173 M N -0.786 118.809 119.600 -0.008 0.000 2.464 173 M HA 0.393 4.899 4.480 0.043 0.000 0.308 173 M C -0.671 175.617 176.300 -0.020 0.000 1.127 173 M CA -0.533 54.772 55.300 0.008 0.000 0.913 173 M CB 1.668 34.276 32.600 0.014 0.000 1.689 173 M HN 0.197 nan 8.290 nan 0.000 0.445 174 K N 1.513 121.906 120.400 -0.010 0.000 2.227 174 K HA 0.196 4.542 4.320 0.043 0.000 0.280 174 K C -0.831 175.651 176.600 -0.196 0.000 1.041 174 K CA -0.363 55.840 56.287 -0.139 0.000 0.905 174 K CB 0.822 33.236 32.500 -0.143 0.000 1.068 174 K HN 0.506 nan 8.250 nan 0.000 0.470 175 D N 3.883 124.118 120.400 -0.276 0.000 2.317 175 D HA 0.060 4.726 4.640 0.043 0.000 0.252 175 D C -0.366 175.720 176.300 -0.358 0.000 1.174 175 D CA -0.151 53.732 54.000 -0.194 0.000 0.866 175 D CB 0.474 41.196 40.800 -0.131 0.000 1.127 175 D HN 0.591 nan 8.370 nan 0.000 0.467 176 W N 3.204 124.506 121.300 0.002 0.000 3.127 176 W HA 0.324 5.010 4.660 0.043 0.000 0.344 176 W C 0.705 177.227 176.519 0.005 0.000 1.151 176 W CA -0.465 56.882 57.345 0.003 0.000 1.765 176 W CB 0.164 29.627 29.460 0.005 0.000 1.085 176 W HN 0.214 nan 8.180 nan 0.000 0.596 177 I N 1.516 122.173 120.570 0.145 0.000 2.683 177 I HA 0.097 4.293 4.170 0.043 0.000 0.286 177 I C 1.581 177.737 176.117 0.064 0.000 1.175 177 I CA 1.649 63.005 61.300 0.094 0.000 1.429 177 I CB 0.135 38.168 38.000 0.055 0.000 1.371 177 I HN 0.401 nan 8.210 nan 0.000 0.569 178 G N 5.627 114.468 108.800 0.069 0.000 2.454 178 G HA2 -0.247 3.739 3.960 0.043 0.000 0.225 178 G HA3 -0.247 3.739 3.960 0.043 0.000 0.225 178 G C 0.593 175.534 174.900 0.068 0.000 1.138 178 G CA -0.436 44.694 45.100 0.050 0.000 0.667 178 G HN 0.565 nan 8.290 nan 0.000 0.512 179 R N 0.889 121.451 120.500 0.104 0.000 2.694 179 R HA 0.481 4.847 4.340 0.043 0.000 0.268 179 R C 0.025 176.419 176.300 0.155 0.000 1.061 179 R CA 0.133 56.319 56.100 0.144 0.000 1.133 179 R CB 0.369 30.809 30.300 0.233 0.000 1.020 179 R HN 0.140 nan 8.270 nan 0.000 0.475 180 K N 1.530 122.009 120.400 0.131 0.000 2.221 180 K HA 0.161 4.507 4.320 0.043 0.000 0.243 180 K C -0.329 176.324 176.600 0.087 0.000 0.968 180 K CA -0.801 55.544 56.287 0.096 0.000 0.846 180 K CB 1.298 33.838 32.500 0.067 0.000 1.141 180 K HN 0.627 nan 8.250 nan 0.000 0.434 181 D N -0.044 120.397 120.400 0.067 0.000 2.414 181 D HA 0.032 4.698 4.640 0.043 0.000 0.259 181 D C 1.181 177.491 176.300 0.017 0.000 1.269 181 D CA -0.301 53.728 54.000 0.048 0.000 1.028 181 D CB 0.360 41.201 40.800 0.069 0.000 1.093 181 D HN 0.357 nan 8.370 nan 0.000 0.545 182 L N -1.507 119.696 121.223 -0.033 0.000 2.353 182 L HA -0.127 4.239 4.340 0.043 0.000 0.220 182 L C 1.011 177.619 176.870 -0.436 0.000 1.133 182 L CA 0.887 55.591 54.840 -0.226 0.000 0.798 182 L CB -0.501 41.364 42.059 -0.322 0.000 0.922 182 L HN 0.390 nan 8.230 nan 0.000 0.445 183 Y N -0.856 119.446 120.300 0.003 0.000 2.555 183 Y HA 0.325 4.875 4.550 -0.000 0.000 0.259 183 Y C 1.655 177.560 175.900 0.008 0.000 1.179 183 Y CA 0.162 58.264 58.100 0.004 0.000 1.230 183 Y CB 0.466 38.926 38.460 -0.000 0.000 1.146 183 Y HN 0.142 nan 8.280 nan 0.000 0.526 184 G N 0.986 109.835 108.800 0.081 0.000 2.148 184 G HA2 -0.303 3.683 3.960 0.043 0.000 0.254 184 G HA3 -0.303 3.683 3.960 0.043 0.000 0.254 184 G C 0.256 175.200 174.900 0.073 0.000 0.981 184 G CA -0.208 44.931 45.100 0.065 0.000 0.670 184 G HN 0.352 nan 8.290 nan 0.000 0.528 185 R N 0.301 120.856 120.500 0.091 0.000 2.500 185 R HA 0.525 4.891 4.340 0.043 0.000 0.277 185 R C 0.234 176.572 176.300 0.063 0.000 1.026 185 R CA -0.735 55.408 56.100 0.072 0.000 1.058 185 R CB 1.044 31.389 30.300 0.074 0.000 1.078 185 R HN 0.425 nan 8.270 nan 0.000 0.509 186 E N 1.403 121.634 120.200 0.053 0.000 2.398 186 E HA 0.044 4.420 4.350 0.043 0.000 0.263 186 E C -0.337 176.293 176.600 0.050 0.000 1.046 186 E CA -0.005 56.429 56.400 0.055 0.000 0.908 186 E CB 0.607 30.335 29.700 0.047 0.000 0.963 186 E HN 0.220 nan 8.360 nan 0.000 0.431 187 L N 1.860 123.119 121.223 0.059 0.000 2.399 187 L HA 0.145 4.511 4.340 0.043 0.000 0.265 187 L C 1.603 178.491 176.870 0.031 0.000 1.089 187 L CA -0.089 54.774 54.840 0.037 0.000 0.802 187 L CB 0.866 42.951 42.059 0.043 0.000 1.180 187 L HN 0.715 nan 8.230 nan 0.000 0.454 188 E N 0.875 121.079 120.200 0.008 0.000 2.072 188 E HA -0.051 4.325 4.350 0.043 0.000 0.190 188 E C 0.220 176.831 176.600 0.018 0.000 0.982 188 E CA 0.277 56.682 56.400 0.009 0.000 0.803 188 E CB 0.365 30.062 29.700 -0.005 0.000 0.755 188 E HN 0.378 nan 8.360 nan 0.000 0.453 189 V N 2.204 122.116 119.914 -0.002 0.000 2.599 189 V HA -0.087 4.059 4.120 0.043 0.000 0.300 189 V C 1.492 177.649 176.094 0.105 0.000 1.034 189 V CA 1.086 63.395 62.300 0.015 0.000 1.115 189 V CB 1.154 32.922 31.823 -0.091 0.000 0.934 189 V HN 0.522 nan 8.190 nan 0.000 0.485 190 T N 1.696 116.322 114.554 0.119 0.000 3.046 190 T HA 0.193 4.569 4.350 0.043 0.000 0.242 190 T C 0.328 175.147 174.700 0.198 0.000 1.018 190 T CA 0.706 62.894 62.100 0.147 0.000 1.131 190 T CB 0.458 69.379 68.868 0.090 0.000 0.904 190 T HN 0.775 nan 8.240 nan 0.000 0.459 191 V N -0.667 119.358 119.914 0.185 0.000 2.808 191 V HA 0.690 4.836 4.120 0.043 0.000 0.308 191 V C -1.191 175.030 176.094 0.211 0.000 1.099 191 V CA -1.264 61.153 62.300 0.195 0.000 0.920 191 V CB 2.086 33.968 31.823 0.099 0.000 1.014 191 V HN 0.447 nan 8.190 nan 0.000 0.425 192 E N 2.920 123.290 120.200 0.284 0.000 2.151 192 E HA 0.381 4.757 4.350 0.043 0.000 0.275 192 E C -0.894 175.791 176.600 0.142 0.000 0.936 192 E CA -0.651 55.886 56.400 0.227 0.000 0.777 192 E CB 1.768 31.698 29.700 0.384 0.000 1.108 192 E HN 1.003 nan 8.360 nan 0.000 0.401 193 C N 7.146 126.506 119.300 0.099 0.000 2.262 193 C HA 0.137 4.623 4.460 0.043 0.000 0.413 193 C C 1.847 176.873 174.990 0.061 0.000 1.019 193 C CA -0.333 58.727 59.018 0.069 0.000 1.320 193 C CB -1.914 25.865 27.740 0.066 0.000 1.657 193 C HN 0.707 nan 8.230 nan 0.000 0.510 194 V N 3.921 123.869 119.914 0.057 0.000 2.490 194 V HA -0.054 4.092 4.120 0.043 0.000 0.250 194 V C 2.389 178.500 176.094 0.027 0.000 1.061 194 V CA 2.271 64.597 62.300 0.043 0.000 1.064 194 V CB -1.270 30.575 31.823 0.036 0.000 0.670 194 V HN 0.768 nan 8.190 nan 0.000 0.461 195 A N 0.546 123.379 122.820 0.022 0.000 1.902 195 A HA -0.222 4.124 4.320 0.043 0.000 0.217 195 A C 1.952 179.555 177.584 0.030 0.000 1.181 195 A CA 2.095 54.143 52.037 0.019 0.000 0.623 195 A CB -0.830 18.174 19.000 0.007 0.000 0.818 195 A HN 0.567 nan 8.150 nan 0.000 0.443 196 D N -0.506 119.919 120.400 0.042 0.000 2.224 196 D HA -0.063 4.603 4.640 0.043 0.000 0.205 196 D C 1.921 178.219 176.300 -0.004 0.000 0.965 196 D CA 1.042 55.067 54.000 0.042 0.000 0.852 196 D CB -0.254 40.606 40.800 0.101 0.000 0.947 196 D HN 0.652 nan 8.370 nan 0.000 0.494 197 E N 0.114 120.322 120.200 0.013 0.000 2.072 197 E HA -0.080 4.296 4.350 0.043 0.000 0.191 197 E C 2.234 178.849 176.600 0.025 0.000 0.985 197 E CA 0.452 56.856 56.400 0.008 0.000 0.801 197 E CB 0.095 29.802 29.700 0.012 0.000 0.750 197 E HN 0.301 nan 8.360 nan 0.000 0.452 198 I N 1.222 121.809 120.570 0.028 0.000 2.202 198 I HA -0.246 3.951 4.170 0.043 0.000 0.242 198 I C 2.593 178.749 176.117 0.064 0.000 1.091 198 I CA 0.896 62.225 61.300 0.048 0.000 1.368 198 I CB -0.336 37.682 38.000 0.029 0.000 1.058 198 I HN 0.066 nan 8.210 nan 0.000 0.410 199 A N 0.908 123.747 122.820 0.032 0.000 1.917 199 A HA -0.245 4.101 4.320 0.043 0.000 0.219 199 A C 2.545 180.123 177.584 -0.010 0.000 1.182 199 A CA 2.176 54.223 52.037 0.018 0.000 0.633 199 A CB -0.950 18.064 19.000 0.023 0.000 0.819 199 A HN 0.451 nan 8.150 nan 0.000 0.448 200 A N -1.484 121.313 122.820 -0.038 0.000 1.877 200 A HA -0.048 4.298 4.320 0.043 0.000 0.216 200 A C 2.076 179.667 177.584 0.012 0.000 1.186 200 A CA 1.688 53.681 52.037 -0.073 0.000 0.620 200 A CB -0.717 18.221 19.000 -0.104 0.000 0.822 200 A HN 0.596 nan 8.150 nan 0.000 0.443 201 F N 0.683 120.594 119.950 -0.066 0.000 2.113 201 F HA -0.007 4.547 4.527 0.044 0.000 0.297 201 F C 2.615 178.391 175.800 -0.040 0.000 1.103 201 F CA 0.974 58.946 58.000 -0.046 0.000 1.248 201 F CB -0.470 38.511 39.000 -0.033 0.000 0.999 201 F HN 0.247 nan 8.300 nan 0.000 0.475 202 A N -0.026 122.828 122.820 0.056 0.000 1.940 202 A HA -0.290 4.056 4.320 0.043 0.000 0.219 202 A C 2.008 179.535 177.584 -0.095 0.000 1.176 202 A CA 2.050 54.068 52.037 -0.032 0.000 0.631 202 A CB -1.245 17.761 19.000 0.008 0.000 0.814 202 A HN 0.533 nan 8.150 nan 0.000 0.446 203 N N -0.417 118.236 118.700 -0.078 0.000 2.149 203 N HA -0.165 4.601 4.740 0.043 0.000 0.188 203 N C 1.536 176.975 175.510 -0.119 0.000 1.019 203 N CA 1.503 54.505 53.050 -0.079 0.000 0.857 203 N CB -0.340 38.107 38.487 -0.066 0.000 0.997 203 N HN 0.338 nan 8.380 nan 0.000 0.426 204 L N -0.064 121.046 121.223 -0.187 0.000 2.042 204 L HA -0.066 4.300 4.340 0.043 0.000 0.210 204 L C 1.613 178.356 176.870 -0.212 0.000 1.076 204 L CA 1.561 56.266 54.840 -0.226 0.000 0.749 204 L CB -0.593 41.249 42.059 -0.363 0.000 0.893 204 L HN 0.220 nan 8.230 nan 0.000 0.432 205 L N -1.476 119.605 121.223 -0.236 0.000 2.240 205 L HA -0.045 4.321 4.340 0.043 0.000 0.211 205 L C 2.344 179.159 176.870 -0.093 0.000 1.106 205 L CA 1.355 56.098 54.840 -0.161 0.000 0.793 205 L CB -0.522 41.448 42.059 -0.149 0.000 0.927 205 L HN 0.249 nan 8.230 nan 0.000 0.446 206 M N -1.274 118.277 119.600 -0.083 0.000 2.156 206 M HA 0.126 4.632 4.480 0.043 0.000 0.264 206 M C 1.266 177.540 176.300 -0.044 0.000 1.067 206 M CA 0.964 56.234 55.300 -0.051 0.000 1.131 206 M CB -0.474 32.102 32.600 -0.040 0.000 1.368 206 M HN 0.342 nan 8.290 nan 0.000 0.416 207 G N 0.489 109.256 108.800 -0.055 0.000 2.796 207 G HA2 -0.201 3.785 3.960 0.043 0.000 0.226 207 G HA3 -0.201 3.785 3.960 0.043 0.000 0.226 207 G C -0.119 174.763 174.900 -0.030 0.000 1.381 207 G CA -0.334 44.740 45.100 -0.044 0.000 0.867 207 G HN 0.437 nan 8.290 nan 0.000 0.552 208 E N 0.260 120.445 120.200 -0.025 0.000 2.583 208 E HA 0.314 4.690 4.350 0.043 0.000 0.213 208 E C 1.263 177.854 176.600 -0.014 0.000 0.989 208 E CA 0.918 57.307 56.400 -0.017 0.000 0.991 208 E CB 0.952 30.641 29.700 -0.018 0.000 1.040 208 E HN 0.876 nan 8.360 nan 0.000 0.481 209 G N -0.169 108.622 108.800 -0.015 0.000 3.377 209 G HA2 0.371 4.357 3.960 0.043 0.000 0.182 209 G HA3 0.371 4.357 3.960 0.043 0.000 0.182 209 G C 0.557 175.451 174.900 -0.010 0.000 1.166 209 G CA 0.141 45.234 45.100 -0.013 0.000 0.771 209 G HN 0.065 nan 8.290 nan 0.000 0.701 210 G N 0.004 108.798 108.800 -0.010 0.000 3.605 210 G HA2 0.296 4.282 3.960 0.043 0.000 0.277 210 G HA3 0.296 4.282 3.960 0.043 0.000 0.277 210 G C 0.415 175.311 174.900 -0.007 0.000 1.093 210 G CA 0.241 45.336 45.100 -0.007 0.000 0.821 210 G HN 0.314 nan 8.290 nan 0.000 0.532 211 D N 1.179 121.573 120.400 -0.010 0.000 2.264 211 D HA 0.008 4.674 4.640 0.043 0.000 0.208 211 D C 2.068 178.364 176.300 -0.006 0.000 0.966 211 D CA 1.202 55.196 54.000 -0.010 0.000 0.864 211 D CB 0.099 40.891 40.800 -0.014 0.000 0.933 211 D HN 0.433 nan 8.370 nan 0.000 0.499 212 G N 0.953 109.750 108.800 -0.005 0.000 2.198 212 G HA2 -0.228 3.758 3.960 0.043 0.000 0.257 212 G HA3 -0.228 3.758 3.960 0.043 0.000 0.257 212 G C 0.074 174.974 174.900 -0.001 0.000 1.042 212 G CA -0.259 44.840 45.100 -0.002 0.000 0.791 212 G HN 0.265 nan 8.290 nan 0.000 0.502 213 I N 1.127 121.695 120.570 -0.004 0.000 2.460 213 I HA 0.268 4.465 4.170 0.043 0.000 0.277 213 I C -1.589 174.524 176.117 -0.007 0.000 1.057 213 I CA -2.390 58.907 61.300 -0.005 0.000 1.179 213 I CB 1.237 39.231 38.000 -0.010 0.000 1.329 213 I HN -0.032 nan 8.210 nan 0.000 0.478 214 P HA 0.299 nan 4.420 nan 0.000 0.267 214 P C 0.002 177.303 177.300 0.002 0.000 1.289 214 P CA 0.212 63.313 63.100 0.000 0.000 0.866 214 P CB 1.285 32.988 31.700 0.005 0.000 1.309 215 A N -0.513 122.306 122.820 -0.001 0.000 2.549 215 A HA 0.668 5.014 4.320 0.043 0.000 0.297 215 A C -1.402 176.165 177.584 -0.029 0.000 1.061 215 A CA -0.539 51.497 52.037 -0.002 0.000 0.690 215 A CB 1.889 20.901 19.000 0.020 0.000 1.287 215 A HN -0.140 nan 8.150 nan 0.000 0.402 216 V N 1.270 121.152 119.914 -0.054 0.000 2.888 216 V HA 0.552 4.698 4.120 0.043 0.000 0.309 216 V C -0.711 175.271 176.094 -0.188 0.000 1.114 216 V CA -0.592 61.634 62.300 -0.124 0.000 0.940 216 V CB 2.080 33.853 31.823 -0.084 0.000 1.021 216 V HN 0.797 nan 8.190 nan 0.000 0.426 217 V N 4.298 123.938 119.914 -0.457 0.000 2.435 217 V HA 0.534 4.680 4.120 0.043 0.000 0.290 217 V C -0.341 175.489 176.094 -0.441 0.000 1.030 217 V CA -0.616 61.383 62.300 -0.503 0.000 0.881 217 V CB 1.888 33.178 31.823 -0.888 0.000 0.983 217 V HN 0.594 nan 8.190 nan 0.000 0.445 218 V N 5.699 125.519 119.914 -0.156 0.000 2.357 218 V HA 0.540 4.686 4.120 0.043 0.000 0.284 218 V C 0.047 176.148 176.094 0.011 0.000 1.018 218 V CA -0.624 61.650 62.300 -0.044 0.000 0.841 218 V CB 1.456 33.282 31.823 0.005 0.000 0.991 218 V HN 0.886 nan 8.190 nan 0.000 0.437 219 R N 3.138 123.674 120.500 0.060 0.000 2.562 219 R HA 0.673 5.039 4.340 0.043 0.000 0.298 219 R C 0.800 177.144 176.300 0.074 0.000 0.961 219 R CA 0.511 56.672 56.100 0.102 0.000 0.881 219 R CB 1.560 31.975 30.300 0.192 0.000 1.159 219 R HN 0.951 nan 8.270 nan 0.000 0.450 220 G N 3.076 111.910 108.800 0.057 0.000 2.184 220 G HA2 -0.192 3.794 3.960 0.043 0.000 0.206 220 G HA3 -0.192 3.794 3.960 0.043 0.000 0.206 220 G C -0.230 174.681 174.900 0.019 0.000 0.995 220 G CA -0.159 44.964 45.100 0.037 0.000 0.651 220 G HN 0.418 nan 8.290 nan 0.000 0.511 221 L N 0.354 121.586 121.223 0.015 0.000 2.421 221 L HA 0.571 4.937 4.340 0.043 0.000 0.263 221 L C 0.447 177.318 176.870 0.001 0.000 1.122 221 L CA -0.942 53.900 54.840 0.003 0.000 0.804 221 L CB 1.173 43.231 42.059 -0.002 0.000 1.150 221 L HN 0.129 nan 8.230 nan 0.000 0.457 222 N N 1.134 119.830 118.700 -0.007 0.000 2.898 222 N HA 0.251 5.017 4.740 0.043 0.000 0.245 222 N C -0.333 175.162 175.510 -0.024 0.000 1.185 222 N CA -0.444 52.598 53.050 -0.015 0.000 0.879 222 N CB 0.881 39.357 38.487 -0.019 0.000 1.157 222 N HN 0.390 nan 8.380 nan 0.000 0.503 223 V N 0.201 120.103 119.914 -0.021 0.000 3.070 223 V HA 0.633 4.779 4.120 0.043 0.000 0.345 223 V C 0.745 176.823 176.094 -0.027 0.000 1.403 223 V CA -0.556 61.729 62.300 -0.026 0.000 1.155 223 V CB -0.398 31.415 31.823 -0.016 0.000 1.140 223 V HN 0.461 nan 8.190 nan 0.000 0.505 224 A N 0.555 123.359 122.820 -0.027 0.000 2.498 224 A HA 0.747 5.093 4.320 0.043 0.000 0.239 224 A C 0.836 178.400 177.584 -0.033 0.000 1.068 224 A CA 1.015 53.035 52.037 -0.028 0.000 0.766 224 A CB -0.251 18.733 19.000 -0.026 0.000 1.003 224 A HN 1.796 nan 8.150 nan 0.000 0.497 225 G N 0.563 109.344 108.800 -0.031 0.000 2.317 225 G HA2 0.465 4.451 3.960 0.043 0.000 0.293 225 G HA3 0.465 4.451 3.960 0.043 0.000 0.293 225 G C -1.260 173.623 174.900 -0.029 0.000 1.287 225 G CA -0.617 44.464 45.100 -0.032 0.000 0.850 225 G HN 0.519 nan 8.290 nan 0.000 0.515 226 E N 0.507 120.691 120.200 -0.027 0.000 3.588 226 E HA 0.371 4.747 4.350 0.043 0.000 0.213 226 E C 0.785 177.371 176.600 -0.022 0.000 1.168 226 E CA -0.179 56.207 56.400 -0.023 0.000 1.254 226 E CB 0.877 30.564 29.700 -0.021 0.000 1.302 226 E HN 0.821 nan 8.360 nan 0.000 0.429 227 G N 1.161 109.947 108.800 -0.024 0.000 2.594 227 G HA2 0.300 4.286 3.960 0.043 0.000 0.243 227 G HA3 0.300 4.286 3.960 0.043 0.000 0.243 227 G C 0.214 175.099 174.900 -0.025 0.000 1.229 227 G CA 0.005 45.089 45.100 -0.026 0.000 0.843 227 G HN 0.266 nan 8.290 nan 0.000 0.578 228 S N 0.544 116.226 115.700 -0.031 0.000 2.618 228 S HA 0.438 4.934 4.470 0.043 0.000 0.277 228 S C 0.987 175.546 174.600 -0.068 0.000 1.138 228 S CA -0.881 57.301 58.200 -0.031 0.000 0.844 228 S CB 1.756 64.948 63.200 -0.012 0.000 1.127 228 S HN 0.261 nan 8.310 nan 0.000 0.474 229 M N 1.132 120.681 119.600 -0.084 0.000 2.374 229 M HA 0.017 4.523 4.480 0.043 0.000 0.264 229 M C 1.876 178.041 176.300 -0.225 0.000 1.067 229 M CA 1.285 56.444 55.300 -0.236 0.000 1.103 229 M CB -1.629 30.825 32.600 -0.243 0.000 1.402 229 M HN 1.010 nan 8.290 nan 0.000 0.444 230 E N 0.788 120.959 120.200 -0.049 0.000 2.265 230 E HA -0.200 4.176 4.350 0.043 0.000 0.196 230 E C 1.404 177.994 176.600 -0.016 0.000 0.996 230 E CA 0.995 57.403 56.400 0.013 0.000 0.832 230 E CB 0.151 29.869 29.700 0.031 0.000 0.756 230 E HN 0.577 nan 8.360 nan 0.000 0.491 231 E N -0.259 119.910 120.200 -0.052 0.000 2.274 231 E HA -0.086 4.290 4.350 0.043 0.000 0.194 231 E C 1.817 178.384 176.600 -0.055 0.000 0.996 231 E CA 0.593 56.969 56.400 -0.040 0.000 0.840 231 E CB 0.212 29.889 29.700 -0.037 0.000 0.772 231 E HN 0.416 nan 8.360 nan 0.000 0.491 232 I N -0.308 120.179 120.570 -0.138 0.000 2.729 232 I HA -0.054 4.142 4.170 0.043 0.000 0.256 232 I C 0.187 176.255 176.117 -0.081 0.000 1.115 232 I CA -0.011 61.194 61.300 -0.157 0.000 1.446 232 I CB 0.179 38.010 38.000 -0.281 0.000 1.176 232 I HN -0.042 nan 8.210 nan 0.000 0.446 233 Y N 2.785 123.073 120.300 -0.020 0.000 2.526 233 Y HA 0.145 4.721 4.550 0.044 0.000 0.330 233 Y C 0.784 176.665 175.900 -0.031 0.000 1.156 233 Y CA -0.549 57.524 58.100 -0.044 0.000 1.419 233 Y CB -0.081 38.338 38.460 -0.069 0.000 1.250 233 Y HN -0.011 nan 8.280 nan 0.000 0.540 234 R N 1.788 122.371 120.500 0.139 0.000 2.491 234 R HA 0.194 4.560 4.340 0.043 0.000 0.283 234 R C 0.461 176.788 176.300 0.045 0.000 1.072 234 R CA -0.218 55.922 56.100 0.068 0.000 1.048 234 R CB 0.587 30.912 30.300 0.042 0.000 0.983 234 R HN 0.848 nan 8.270 nan 0.000 0.450 235 S N 0.683 116.402 115.700 0.033 0.000 2.600 235 S HA -0.021 4.475 4.470 0.043 0.000 0.265 235 S C 1.148 175.748 174.600 0.000 0.000 1.325 235 S CA -0.635 57.573 58.200 0.014 0.000 1.002 235 S CB 1.463 64.672 63.200 0.015 0.000 0.921 235 S HN 0.771 nan 8.310 nan 0.000 0.554 236 E N 0.958 121.151 120.200 -0.011 0.000 2.085 236 E HA -0.245 4.131 4.350 0.043 0.000 0.194 236 E C 1.906 178.503 176.600 -0.005 0.000 0.994 236 E CA 1.620 58.011 56.400 -0.015 0.000 0.801 236 E CB -0.227 29.460 29.700 -0.020 0.000 0.743 236 E HN 0.937 nan 8.360 nan 0.000 0.453 237 E N -0.124 120.076 120.200 -0.001 0.000 2.418 237 E HA -0.166 4.210 4.350 0.043 0.000 0.197 237 E C 1.497 178.102 176.600 0.008 0.000 1.026 237 E CA 0.788 57.190 56.400 0.003 0.000 0.862 237 E CB 0.019 29.721 29.700 0.004 0.000 0.799 237 E HN 0.351 nan 8.360 nan 0.000 0.518 238 E N 0.755 120.961 120.200 0.010 0.000 2.190 238 E HA -0.047 4.329 4.350 0.043 0.000 0.191 238 E C 0.262 176.872 176.600 0.017 0.000 0.978 238 E CA 0.350 56.759 56.400 0.016 0.000 0.839 238 E CB 0.244 29.956 29.700 0.021 0.000 0.787 238 E HN 0.116 nan 8.360 nan 0.000 0.473 239 D N 1.115 121.522 120.400 0.011 0.000 2.468 239 D HA 0.001 4.667 4.640 0.043 0.000 0.218 239 D C 0.681 176.989 176.300 0.013 0.000 1.155 239 D CA -0.051 53.956 54.000 0.012 0.000 0.924 239 D CB 1.430 42.230 40.800 -0.000 0.000 1.029 239 D HN -0.112 nan 8.370 nan 0.000 0.515 240 V N 4.926 124.854 119.914 0.023 0.000 2.626 240 V HA -0.154 3.992 4.120 0.043 0.000 0.252 240 V C 2.037 178.150 176.094 0.031 0.000 1.067 240 V CA 1.300 63.615 62.300 0.026 0.000 1.081 240 V CB -0.171 31.671 31.823 0.031 0.000 0.686 240 V HN 0.559 nan 8.190 nan 0.000 0.468 241 I N -0.259 120.333 120.570 0.037 0.000 2.233 241 I HA -0.155 4.041 4.170 0.043 0.000 0.243 241 I C 2.645 178.773 176.117 0.018 0.000 1.093 241 I CA 1.686 63.011 61.300 0.043 0.000 1.380 241 I CB -0.507 37.526 38.000 0.055 0.000 1.067 241 I HN 0.233 nan 8.210 nan 0.000 0.413 242 R N 1.324 121.825 120.500 0.001 0.000 2.096 242 R HA -0.239 4.127 4.340 0.043 0.000 0.240 242 R C 2.511 178.806 176.300 -0.007 0.000 1.139 242 R CA 1.815 57.907 56.100 -0.013 0.000 0.952 242 R CB -0.276 30.008 30.300 -0.027 0.000 0.854 242 R HN 0.204 nan 8.270 nan 0.000 0.436 243 R N -0.100 120.400 120.500 -0.001 0.000 2.091 243 R HA -0.184 4.182 4.340 0.043 0.000 0.238 243 R C 2.521 178.824 176.300 0.005 0.000 1.136 243 R CA 1.881 57.981 56.100 0.001 0.000 0.959 243 R CB -0.671 29.631 30.300 0.005 0.000 0.856 243 R HN 0.451 nan 8.270 nan 0.000 0.437 244 C N 0.475 119.783 119.300 0.013 0.000 2.429 244 C HA -0.011 4.475 4.460 0.043 0.000 0.277 244 C C 2.553 177.551 174.990 0.013 0.000 1.262 244 C CA 0.602 59.631 59.018 0.018 0.000 1.733 244 C CB -1.055 26.704 27.740 0.032 0.000 2.010 244 C HN 0.571 nan 8.230 nan 0.000 0.483 245 L N 1.472 122.701 121.223 0.010 0.000 2.046 245 L HA -0.171 4.195 4.340 0.043 0.000 0.208 245 L C 2.847 179.714 176.870 -0.006 0.000 1.077 245 L CA 2.321 57.162 54.840 0.002 0.000 0.747 245 L CB -0.714 41.343 42.059 -0.003 0.000 0.896 245 L HN 0.543 nan 8.230 nan 0.000 0.432 246 K N 0.063 120.459 120.400 -0.008 0.000 2.097 246 K HA -0.169 4.177 4.320 0.043 0.000 0.205 246 K C 2.152 178.747 176.600 -0.007 0.000 1.050 246 K CA 0.994 57.275 56.287 -0.011 0.000 0.938 246 K CB -0.298 32.194 32.500 -0.014 0.000 0.718 246 K HN 0.175 nan 8.250 nan 0.000 0.442 247 R N 0.543 121.041 120.500 -0.003 0.000 2.091 247 R HA -0.086 4.280 4.340 0.043 0.000 0.238 247 R C 2.397 178.696 176.300 -0.001 0.000 1.136 247 R CA 1.873 57.972 56.100 -0.001 0.000 0.959 247 R CB -0.605 29.696 30.300 0.003 0.000 0.856 247 R HN 0.313 nan 8.270 nan 0.000 0.437 248 C N 0.444 119.745 119.300 0.000 0.000 2.446 248 C HA 0.047 4.533 4.460 0.043 0.000 0.279 248 C C 1.514 176.500 174.990 -0.006 0.000 1.366 248 C CA -0.648 58.370 59.018 -0.000 0.000 1.763 248 C CB -0.890 26.853 27.740 0.005 0.000 1.929 248 C HN 0.308 nan 8.230 nan 0.000 0.509 249 L N 0.000 121.217 121.223 -0.010 0.000 2.949 249 L HA 0.000 4.366 4.340 0.043 0.000 0.249 249 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 249 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502