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 3pg5_1_B DATA FIRST_RESID 2 DATA SEQUENCE RTISFFNNKG GVGKTTLSTN VAHYFALQGK RVLYVDCDPQ CNATQLXLTE DATA SEQUENCE EQTESIYLDG LNDEVAERNS LAKTVYAIFV PLREGESQIA AEITPXRSER DATA SEQUENCE FGVDVLPGHP ALSQIEDLXS DSWQSALGRQ TGPFRRIHWA GQLAHAXERD DATA SEQUENCE DRYDVIFFDV GPSLGPFNRT VLLGCDAFVT PTATDLFSFH AFGNLARWFD DATA SEQUENCE AWVTQYAEIH EGNXAEWKKY SADVEAKTRP LRLGGFDGEG LRYLGYTTLX DATA SEQUENCE XXXXXXXXXX XXXXXXERFR GRFAAEAERI SNSLSKHSNS TLLGHVPXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XAYAEKINSV AANVYKALFP DATA SEQUENCE N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.263 176.300 -0.062 0.000 0.893 2 R CA 0.000 55.991 56.100 -0.182 0.000 0.921 2 R CB 0.000 30.035 30.300 -0.441 0.000 0.687 3 T N -0.869 113.670 114.554 -0.026 0.000 2.792 3 T HA 0.749 5.100 4.350 0.002 0.000 0.280 3 T C -0.029 174.650 174.700 -0.035 0.000 0.990 3 T CA -0.722 61.372 62.100 -0.011 0.000 0.960 3 T CB 1.342 70.311 68.868 0.168 0.000 0.939 3 T HN 0.398 nan 8.240 nan 0.000 0.439 4 I N 1.620 122.077 120.570 -0.189 0.000 2.957 4 I HA 0.838 5.009 4.170 0.002 0.000 0.310 4 I C -0.722 175.346 176.117 -0.082 0.000 1.063 4 I CA -0.379 60.804 61.300 -0.194 0.000 1.033 4 I CB 2.475 40.198 38.000 -0.462 0.000 1.230 4 I HN 0.900 nan 8.210 nan 0.000 0.447 5 S N 3.832 119.590 115.700 0.096 0.000 2.543 5 S HA 0.539 5.010 4.470 0.002 0.000 0.273 5 S C -1.617 173.223 174.600 0.400 0.000 1.152 5 S CA -0.460 57.914 58.200 0.290 0.000 0.910 5 S CB 0.472 63.862 63.200 0.316 0.000 1.105 5 S HN 0.271 nan 8.310 nan 0.000 0.465 6 F N 4.396 124.494 119.950 0.247 0.000 2.395 6 F HA 0.419 4.947 4.527 0.001 0.000 0.347 6 F C -0.057 175.941 175.800 0.329 0.000 1.157 6 F CA -0.999 57.181 58.000 0.301 0.000 1.272 6 F CB -0.003 39.146 39.000 0.249 0.000 1.607 6 F HN 0.566 nan 8.300 nan 0.000 0.571 7 F N 3.104 123.299 119.950 0.409 0.000 2.443 7 F HA 0.351 4.878 4.527 0.002 0.000 0.353 7 F C 0.082 176.077 175.800 0.324 0.000 1.101 7 F CA -0.184 58.013 58.000 0.328 0.000 1.226 7 F CB 0.468 39.659 39.000 0.317 0.000 1.140 7 F HN 0.416 nan 8.300 nan 0.000 0.557 8 N N 3.468 122.067 118.700 -0.167 0.000 2.493 8 N HA 0.149 4.890 4.740 0.002 0.000 0.279 8 N C -0.888 174.504 175.510 -0.197 0.000 1.082 8 N CA -0.578 52.506 53.050 0.056 0.000 0.963 8 N CB 0.833 39.413 38.487 0.154 0.000 1.627 8 N HN 0.623 nan 8.380 nan 0.000 0.499 9 N N 1.756 120.437 118.700 -0.031 0.000 2.336 9 N HA 0.029 4.770 4.740 0.002 0.000 0.189 9 N C 0.841 176.328 175.510 -0.039 0.000 1.113 9 N CA -0.184 52.800 53.050 -0.110 0.000 0.858 9 N CB 0.378 38.815 38.487 -0.083 0.000 0.970 9 N HN 0.257 nan 8.380 nan 0.000 0.471 10 K N 1.271 121.691 120.400 0.035 0.000 2.361 10 K HA 0.192 4.513 4.320 0.002 0.000 0.196 10 K C 0.395 177.014 176.600 0.032 0.000 1.039 10 K CA 0.531 56.858 56.287 0.067 0.000 1.001 10 K CB -0.239 32.346 32.500 0.141 0.000 0.795 10 K HN 0.298 nan 8.250 nan 0.000 0.495 11 G N -0.717 108.085 108.800 0.002 0.000 3.177 11 G HA2 0.162 4.123 3.960 0.002 0.000 0.682 11 G HA3 0.162 4.123 3.960 0.002 0.000 0.682 11 G C 0.042 174.956 174.900 0.023 0.000 1.002 11 G CA -0.095 45.001 45.100 -0.007 0.000 0.910 11 G HN 0.650 nan 8.290 nan 0.000 0.538 12 G N -0.676 108.140 108.800 0.026 0.000 2.489 12 G HA2 0.657 4.618 3.960 0.002 0.000 0.291 12 G HA3 0.657 4.618 3.960 0.002 0.000 0.291 12 G C 0.512 175.433 174.900 0.035 0.000 1.487 12 G CA 0.343 45.465 45.100 0.037 0.000 0.795 12 G HN 1.886 nan 8.290 nan 0.000 0.513 13 V N 1.058 120.990 119.914 0.031 0.000 2.719 13 V HA 0.169 4.290 4.120 0.002 0.000 0.252 13 V C 2.360 178.478 176.094 0.040 0.000 1.065 13 V CA 3.106 65.422 62.300 0.026 0.000 1.086 13 V CB -0.461 31.371 31.823 0.014 0.000 0.700 13 V HN 1.115 nan 8.190 nan 0.000 0.467 14 G N -0.329 108.503 108.800 0.053 0.000 2.421 14 G HA2 -0.321 3.640 3.960 0.002 0.000 0.216 14 G HA3 -0.321 3.640 3.960 0.002 0.000 0.216 14 G C 1.590 176.544 174.900 0.090 0.000 1.171 14 G CA 1.045 46.187 45.100 0.070 0.000 0.775 14 G HN 0.521 nan 8.290 nan 0.000 0.543 15 K N -0.048 120.415 120.400 0.106 0.000 2.074 15 K HA -0.128 4.193 4.320 0.002 0.000 0.209 15 K C 2.114 178.775 176.600 0.102 0.000 1.048 15 K CA 1.779 58.149 56.287 0.139 0.000 0.926 15 K CB -0.309 32.274 32.500 0.138 0.000 0.713 15 K HN 0.311 nan 8.250 nan 0.000 0.444 16 T N -0.227 114.372 114.554 0.075 0.000 3.148 16 T HA 0.006 4.357 4.350 0.002 0.000 0.253 16 T C 1.214 175.930 174.700 0.027 0.000 1.134 16 T CA 0.979 63.117 62.100 0.065 0.000 1.051 16 T CB 0.228 69.127 68.868 0.051 0.000 0.959 16 T HN 0.275 nan 8.240 nan 0.000 0.525 17 T N 1.147 115.724 114.554 0.038 0.000 3.018 17 T HA 0.225 4.576 4.350 0.002 0.000 0.246 17 T C 1.641 176.377 174.700 0.060 0.000 1.026 17 T CA -0.186 61.944 62.100 0.050 0.000 1.081 17 T CB 0.016 68.921 68.868 0.062 0.000 0.970 17 T HN 0.103 nan 8.240 nan 0.000 0.475 18 L N 2.412 123.663 121.223 0.047 0.000 2.005 18 L HA -0.041 4.300 4.340 0.002 0.000 0.207 18 L C 2.551 179.326 176.870 -0.158 0.000 1.072 18 L CA 2.209 57.068 54.840 0.031 0.000 0.744 18 L CB -0.953 41.170 42.059 0.106 0.000 0.895 18 L HN 0.302 nan 8.230 nan 0.000 0.433 19 S N -1.726 113.780 115.700 -0.324 0.000 2.368 19 S HA -0.223 4.248 4.470 0.002 0.000 0.225 19 S C 1.979 176.509 174.600 -0.116 0.000 1.030 19 S CA 1.618 59.511 58.200 -0.512 0.000 0.999 19 S CB -1.687 61.382 63.200 -0.219 0.000 0.844 19 S HN 0.686 nan 8.310 nan 0.000 0.459 20 T N 0.881 115.378 114.554 -0.096 0.000 2.777 20 T HA -0.073 4.278 4.350 0.002 0.000 0.266 20 T C 1.810 176.555 174.700 0.075 0.000 1.040 20 T CA 1.307 63.246 62.100 -0.268 0.000 1.141 20 T CB -0.700 67.899 68.868 -0.448 0.000 0.868 20 T HN 0.315 nan 8.240 nan 0.000 0.444 21 N N 1.340 120.162 118.700 0.203 0.000 2.080 21 N HA -0.032 4.709 4.740 0.002 0.000 0.189 21 N C 2.095 177.776 175.510 0.285 0.000 1.036 21 N CA 1.267 54.492 53.050 0.292 0.000 0.846 21 N CB -0.802 37.815 38.487 0.217 0.000 1.015 21 N HN 0.284 nan 8.380 nan 0.000 0.423 22 V N 1.848 121.883 119.914 0.202 0.000 2.453 22 V HA -0.245 3.876 4.120 0.002 0.000 0.252 22 V C 2.358 178.723 176.094 0.451 0.000 1.068 22 V CA 1.850 64.367 62.300 0.360 0.000 1.070 22 V CB -0.930 31.110 31.823 0.362 0.000 0.664 22 V HN 0.314 nan 8.190 nan 0.000 0.461 23 A N -0.461 122.369 122.820 0.018 0.000 1.897 23 A HA -0.221 4.100 4.320 0.002 0.000 0.215 23 A C 2.109 179.752 177.584 0.097 0.000 1.181 23 A CA 1.802 53.568 52.037 -0.451 0.000 0.620 23 A CB -0.772 17.587 19.000 -1.069 0.000 0.821 23 A HN 0.707 nan 8.150 nan 0.000 0.443 24 H N -1.554 117.612 119.070 0.161 0.000 2.289 24 H HA -0.270 4.287 4.556 0.002 0.000 0.296 24 H C 1.844 177.319 175.328 0.244 0.000 1.091 24 H CA 2.425 58.603 56.048 0.218 0.000 1.274 24 H CB -0.741 29.144 29.762 0.205 0.000 1.364 24 H HN 0.544 nan 8.280 nan 0.000 0.490 25 Y N -0.185 120.150 120.300 0.058 0.000 2.151 25 Y HA -0.299 4.252 4.550 0.002 0.000 0.284 25 Y C 1.945 177.922 175.900 0.127 0.000 1.166 25 Y CA 2.007 60.118 58.100 0.019 0.000 1.163 25 Y CB -0.795 37.773 38.460 0.179 0.000 0.974 25 Y HN 0.244 nan 8.280 nan 0.000 0.511 26 F N -0.026 120.061 119.950 0.228 0.000 2.202 26 F HA -0.198 4.330 4.527 0.001 0.000 0.301 26 F C 2.513 178.342 175.800 0.048 0.000 1.082 26 F CA 1.377 59.526 58.000 0.249 0.000 1.313 26 F CB -0.871 38.376 39.000 0.411 0.000 1.024 26 F HN 0.196 nan 8.300 nan 0.000 0.495 27 A N -0.590 122.321 122.820 0.152 0.000 2.016 27 A HA -0.018 4.303 4.320 0.002 0.000 0.217 27 A C 1.987 179.510 177.584 -0.102 0.000 1.162 27 A CA 0.700 52.764 52.037 0.046 0.000 0.662 27 A CB -0.886 18.151 19.000 0.061 0.000 0.812 27 A HN 0.365 nan 8.150 nan 0.000 0.450 28 L N -0.991 120.077 121.223 -0.259 0.000 2.675 28 L HA -0.022 4.319 4.340 0.002 0.000 0.238 28 L C 1.571 178.238 176.870 -0.339 0.000 1.155 28 L CA 0.491 55.133 54.840 -0.330 0.000 0.881 28 L CB -0.096 41.691 42.059 -0.452 0.000 1.008 28 L HN 0.336 nan 8.230 nan 0.000 0.443 29 Q N -0.603 119.022 119.800 -0.293 0.000 2.157 29 Q HA 0.251 4.592 4.340 0.002 0.000 0.229 29 Q C 1.130 177.034 176.000 -0.159 0.000 0.827 29 Q CA 0.432 56.062 55.803 -0.289 0.000 1.055 29 Q CB 1.054 29.568 28.738 -0.374 0.000 1.157 29 Q HN 0.300 nan 8.270 nan 0.000 0.482 30 G N 0.464 109.196 108.800 -0.113 0.000 2.155 30 G HA2 -0.267 3.694 3.960 0.002 0.000 0.257 30 G HA3 -0.267 3.694 3.960 0.002 0.000 0.257 30 G C -0.036 174.844 174.900 -0.032 0.000 0.983 30 G CA 0.056 45.116 45.100 -0.067 0.000 0.676 30 G HN 0.080 nan 8.290 nan 0.000 0.528 31 K N 0.587 120.984 120.400 -0.005 0.000 2.276 31 K HA 0.313 4.634 4.320 0.002 0.000 0.283 31 K C 0.774 177.449 176.600 0.126 0.000 1.044 31 K CA -0.447 55.874 56.287 0.057 0.000 0.944 31 K CB 0.757 33.329 32.500 0.119 0.000 1.012 31 K HN 0.371 nan 8.250 nan 0.000 0.472 32 R N 1.597 122.177 120.500 0.135 0.000 2.248 32 R HA 0.170 4.511 4.340 0.002 0.000 0.337 32 R C -0.029 176.476 176.300 0.341 0.000 1.106 32 R CA -0.340 55.868 56.100 0.179 0.000 0.959 32 R CB 0.664 31.004 30.300 0.066 0.000 1.075 32 R HN 0.232 nan 8.270 nan 0.000 0.480 33 V N 5.432 125.546 119.914 0.334 0.000 2.483 33 V HA 0.454 4.575 4.120 0.002 0.000 0.295 33 V C -1.065 175.146 176.094 0.194 0.000 1.035 33 V CA -1.025 61.455 62.300 0.298 0.000 0.896 33 V CB 1.642 33.608 31.823 0.239 0.000 0.986 33 V HN 0.537 nan 8.190 nan 0.000 0.447 34 L N 7.166 128.366 121.223 -0.037 0.000 2.341 34 L HA 0.569 4.909 4.340 0.002 0.000 0.278 34 L C -1.424 175.382 176.870 -0.107 0.000 1.005 34 L CA -0.338 54.307 54.840 -0.326 0.000 0.818 34 L CB 1.595 43.077 42.059 -0.961 0.000 1.259 34 L HN 0.742 nan 8.230 nan 0.000 0.418 35 Y N 4.864 125.055 120.300 -0.181 0.000 2.356 35 Y HA 0.607 5.158 4.550 0.001 0.000 0.334 35 Y C -0.808 175.048 175.900 -0.074 0.000 0.958 35 Y CA -0.619 57.407 58.100 -0.123 0.000 1.196 35 Y CB 1.385 39.740 38.460 -0.176 0.000 1.137 35 Y HN 0.401 nan 8.280 nan 0.000 0.485 36 V N 5.427 125.240 119.914 -0.168 0.000 2.364 36 V HA 0.132 4.253 4.120 0.002 0.000 0.272 36 V C -0.291 175.883 176.094 0.134 0.000 1.036 36 V CA -0.761 61.564 62.300 0.042 0.000 0.880 36 V CB 1.193 33.085 31.823 0.115 0.000 0.991 36 V HN 0.629 nan 8.190 nan 0.000 0.460 37 D N 3.638 124.181 120.400 0.239 0.000 2.468 37 D HA 0.196 4.837 4.640 0.002 0.000 0.218 37 D C 0.636 177.111 176.300 0.293 0.000 1.155 37 D CA -0.228 53.927 54.000 0.259 0.000 0.924 37 D CB 0.661 41.615 40.800 0.258 0.000 1.029 37 D HN 0.622 nan 8.370 nan 0.000 0.515 38 C N 2.234 121.726 119.300 0.321 0.000 2.613 38 C HA 0.113 4.574 4.460 0.002 0.000 0.273 38 C C 0.741 175.940 174.990 0.349 0.000 1.304 38 C CA -0.582 58.681 59.018 0.408 0.000 1.702 38 C CB -1.157 26.824 27.740 0.400 0.000 1.792 38 C HN 0.478 nan 8.230 nan 0.000 0.588 39 D N 1.031 121.572 120.400 0.235 0.000 2.313 39 D HA 0.188 4.829 4.640 0.002 0.000 0.239 39 D C -1.636 174.749 176.300 0.142 0.000 1.142 39 D CA -2.143 51.955 54.000 0.164 0.000 0.847 39 D CB 1.345 42.214 40.800 0.114 0.000 1.082 39 D HN 0.011 nan 8.370 nan 0.000 0.480 40 P HA -0.142 nan 4.420 nan 0.000 0.220 40 P C 1.073 178.400 177.300 0.046 0.000 1.144 40 P CA 0.967 64.111 63.100 0.072 0.000 0.800 40 P CB 0.329 32.046 31.700 0.028 0.000 0.772 41 Q N -1.955 117.867 119.800 0.036 0.000 2.172 41 Q HA -0.033 4.308 4.340 0.002 0.000 0.200 41 Q C 1.026 177.029 176.000 0.005 0.000 0.964 41 Q CA 0.724 56.532 55.803 0.008 0.000 0.855 41 Q CB -0.939 27.801 28.738 0.004 0.000 0.918 41 Q HN 0.182 nan 8.270 nan 0.000 0.444 42 C N 1.828 121.155 119.300 0.045 0.000 4.529 42 C HA -0.113 4.348 4.460 0.002 0.000 0.296 42 C C 1.471 176.470 174.990 0.016 0.000 1.353 42 C CA 0.068 59.116 59.018 0.050 0.000 2.011 42 C CB -2.503 25.242 27.740 0.009 0.000 1.235 42 C HN 0.499 nan 8.230 nan 0.000 0.784 43 N N 1.394 120.109 118.700 0.024 0.000 2.080 43 N HA -0.077 4.664 4.740 0.002 0.000 0.189 43 N C 2.007 177.511 175.510 -0.011 0.000 1.036 43 N CA 1.728 54.779 53.050 0.001 0.000 0.846 43 N CB -0.349 38.145 38.487 0.011 0.000 1.015 43 N HN 0.781 nan 8.380 nan 0.000 0.423 44 A N 1.125 123.960 122.820 0.026 0.000 1.873 44 A HA -0.182 4.139 4.320 0.002 0.000 0.218 44 A C 2.436 179.963 177.584 -0.095 0.000 1.193 44 A CA 2.392 54.404 52.037 -0.041 0.000 0.629 44 A CB -1.358 17.738 19.000 0.160 0.000 0.826 44 A HN 0.340 nan 8.150 nan 0.000 0.447 45 T N 1.056 115.614 114.554 0.006 0.000 2.624 45 T HA -0.224 4.127 4.350 0.002 0.000 0.268 45 T C 1.521 176.201 174.700 -0.032 0.000 1.041 45 T CA 1.818 63.928 62.100 0.017 0.000 1.159 45 T CB -0.519 68.415 68.868 0.109 0.000 0.863 45 T HN 0.863 nan 8.240 nan 0.000 0.434 46 Q N 1.075 120.842 119.800 -0.054 0.000 2.404 46 Q HA 0.489 4.830 4.340 0.002 0.000 0.272 46 Q C -0.250 175.713 176.000 -0.062 0.000 0.939 46 Q CA -0.083 55.675 55.803 -0.073 0.000 0.945 46 Q CB -0.339 28.335 28.738 -0.106 0.000 1.195 46 Q HN 0.356 nan 8.270 nan 0.000 0.415 50 T N -2.010 112.564 114.554 0.034 0.000 2.856 50 T HA 0.008 4.359 4.350 0.002 0.000 0.329 50 T C 0.948 175.660 174.700 0.020 0.000 1.094 50 T CA 0.072 62.187 62.100 0.025 0.000 1.112 50 T CB 0.970 69.853 68.868 0.026 0.000 1.009 50 T HN 0.699 nan 8.240 nan 0.000 0.550 51 E N 0.135 120.341 120.200 0.009 0.000 2.265 51 E HA -0.108 4.243 4.350 0.002 0.000 0.196 51 E C 2.018 178.628 176.600 0.016 0.000 0.996 51 E CA 1.330 57.732 56.400 0.003 0.000 0.832 51 E CB -0.044 29.653 29.700 -0.005 0.000 0.756 51 E HN 0.909 nan 8.360 nan 0.000 0.491 52 E N 0.197 120.410 120.200 0.021 0.000 2.230 52 E HA -0.138 4.213 4.350 0.002 0.000 0.192 52 E C 1.727 178.352 176.600 0.042 0.000 0.987 52 E CA 0.510 56.926 56.400 0.027 0.000 0.841 52 E CB 0.189 29.902 29.700 0.022 0.000 0.783 52 E HN 0.276 nan 8.360 nan 0.000 0.481 53 Q N -0.445 119.384 119.800 0.048 0.000 2.187 53 Q HA -0.059 4.282 4.340 0.002 0.000 0.199 53 Q C 1.980 178.041 176.000 0.102 0.000 0.957 53 Q CA 1.458 57.299 55.803 0.064 0.000 0.857 53 Q CB 0.249 29.023 28.738 0.060 0.000 0.929 53 Q HN 0.207 nan 8.270 nan 0.000 0.453 54 T N 1.221 115.837 114.554 0.103 0.000 2.708 54 T HA -0.140 4.211 4.350 0.002 0.000 0.266 54 T C 1.522 176.347 174.700 0.208 0.000 1.037 54 T CA 1.127 63.325 62.100 0.163 0.000 1.146 54 T CB -0.091 68.793 68.868 0.028 0.000 0.865 54 T HN 0.293 nan 8.240 nan 0.000 0.435 55 E N 1.058 121.323 120.200 0.107 0.000 2.110 55 E HA -0.086 4.265 4.350 0.002 0.000 0.193 55 E C 2.211 178.866 176.600 0.092 0.000 0.988 55 E CA 0.874 57.330 56.400 0.093 0.000 0.804 55 E CB -0.316 29.413 29.700 0.049 0.000 0.745 55 E HN 0.330 nan 8.360 nan 0.000 0.458 56 S N -0.258 115.488 115.700 0.077 0.000 2.653 56 S HA -0.006 4.464 4.470 0.002 0.000 0.233 56 S C 1.475 176.098 174.600 0.038 0.000 0.970 56 S CA 0.279 58.510 58.200 0.052 0.000 0.947 56 S CB -0.090 63.137 63.200 0.044 0.000 0.771 56 S HN 0.186 nan 8.310 nan 0.000 0.538 57 I N -1.680 118.924 120.570 0.056 0.000 3.990 57 I HA 0.146 4.317 4.170 0.002 0.000 0.275 57 I C 0.774 176.801 176.117 -0.151 0.000 1.157 57 I CA 0.053 61.306 61.300 -0.078 0.000 1.338 57 I CB -0.019 37.881 38.000 -0.167 0.000 1.588 57 I HN 0.160 nan 8.210 nan 0.000 0.441 58 Y N 1.316 121.618 120.300 0.003 0.000 2.511 58 Y HA 0.286 4.837 4.550 0.002 0.000 0.279 58 Y C 1.164 177.057 175.900 -0.012 0.000 1.157 58 Y CA 0.497 58.587 58.100 -0.017 0.000 1.300 58 Y CB 0.351 38.775 38.460 -0.061 0.000 1.052 58 Y HN 0.058 nan 8.280 nan 0.000 0.529 59 L N -0.072 121.226 121.223 0.124 0.000 3.393 59 L HA 0.191 4.532 4.340 0.002 0.000 0.319 59 L C -0.503 176.394 176.870 0.045 0.000 1.309 59 L CA -0.203 54.680 54.840 0.072 0.000 0.962 59 L CB 0.484 42.580 42.059 0.061 0.000 1.391 59 L HN -0.097 nan 8.230 nan 0.000 0.607 60 D N 2.302 122.722 120.400 0.033 0.000 2.498 60 D HA 0.460 5.101 4.640 0.002 0.000 0.229 60 D C 0.321 176.631 176.300 0.018 0.000 1.188 60 D CA 0.590 54.603 54.000 0.021 0.000 1.028 60 D CB 0.398 41.204 40.800 0.010 0.000 1.087 60 D HN 0.431 nan 8.370 nan 0.000 0.510 61 G N 1.786 110.597 108.800 0.018 0.000 2.358 61 G HA2 0.032 3.993 3.960 0.002 0.000 0.301 61 G HA3 0.032 3.993 3.960 0.002 0.000 0.301 61 G C -0.020 174.888 174.900 0.014 0.000 1.539 61 G CA -0.669 44.440 45.100 0.015 0.000 0.893 61 G HN 0.175 nan 8.290 nan 0.000 0.636 62 L N 0.431 121.660 121.223 0.011 0.000 2.270 62 L HA 0.186 4.527 4.340 0.002 0.000 0.210 62 L C 1.012 177.887 176.870 0.008 0.000 1.104 62 L CA 1.249 56.094 54.840 0.009 0.000 0.804 62 L CB -0.864 41.200 42.059 0.008 0.000 0.937 62 L HN 0.800 nan 8.230 nan 0.000 0.450 63 N N -1.933 116.772 118.700 0.009 0.000 2.265 63 N HA 0.045 4.786 4.740 0.002 0.000 0.300 63 N C 0.255 175.771 175.510 0.009 0.000 1.148 63 N CA -0.434 52.620 53.050 0.007 0.000 0.772 63 N CB 1.326 39.816 38.487 0.005 0.000 1.434 63 N HN -0.262 nan 8.380 nan 0.000 0.481 64 D N 0.807 121.211 120.400 0.008 0.000 2.133 64 D HA -0.255 4.386 4.640 0.002 0.000 0.192 64 D C 1.243 177.548 176.300 0.010 0.000 1.001 64 D CA 1.813 55.819 54.000 0.009 0.000 0.844 64 D CB 0.082 40.885 40.800 0.005 0.000 0.944 64 D HN 0.870 nan 8.370 nan 0.000 0.447 65 E N 0.099 120.302 120.200 0.006 0.000 2.110 65 E HA -0.132 4.218 4.350 0.002 0.000 0.193 65 E C 1.963 178.567 176.600 0.006 0.000 0.988 65 E CA 0.702 57.105 56.400 0.004 0.000 0.804 65 E CB 0.015 29.716 29.700 0.002 0.000 0.745 65 E HN 0.057 nan 8.360 nan 0.000 0.458 66 V N -0.156 119.763 119.914 0.008 0.000 2.878 66 V HA 0.046 4.167 4.120 0.002 0.000 0.250 66 V C 2.010 178.111 176.094 0.012 0.000 1.075 66 V CA 1.337 63.642 62.300 0.009 0.000 1.096 66 V CB 0.029 31.857 31.823 0.008 0.000 0.724 66 V HN 0.469 nan 8.190 nan 0.000 0.467 67 A N -0.019 122.811 122.820 0.016 0.000 1.873 67 A HA -0.220 4.101 4.320 0.002 0.000 0.215 67 A C 2.089 179.690 177.584 0.030 0.000 1.186 67 A CA 2.030 54.081 52.037 0.023 0.000 0.616 67 A CB -0.592 18.424 19.000 0.027 0.000 0.823 67 A HN 0.604 nan 8.150 nan 0.000 0.442 68 E N 0.332 120.549 120.200 0.030 0.000 2.031 68 E HA -0.164 4.187 4.350 0.002 0.000 0.193 68 E C 2.123 178.735 176.600 0.021 0.000 0.994 68 E CA 1.521 57.945 56.400 0.041 0.000 0.800 68 E CB -0.316 29.399 29.700 0.025 0.000 0.752 68 E HN 0.497 nan 8.360 nan 0.000 0.447 69 R N 0.139 120.640 120.500 0.003 0.000 2.249 69 R HA -0.074 4.267 4.340 0.002 0.000 0.230 69 R C 2.018 178.316 176.300 -0.002 0.000 1.121 69 R CA 1.257 57.352 56.100 -0.008 0.000 0.997 69 R CB -0.427 29.872 30.300 -0.001 0.000 0.867 69 R HN 0.396 nan 8.270 nan 0.000 0.465 70 N N -0.088 118.614 118.700 0.003 0.000 2.220 70 N HA -0.105 4.636 4.740 0.002 0.000 0.182 70 N C 1.780 177.281 175.510 -0.015 0.000 1.023 70 N CA 0.992 54.041 53.050 -0.002 0.000 0.856 70 N CB 0.132 38.619 38.487 -0.000 0.000 0.997 70 N HN 0.122 nan 8.380 nan 0.000 0.429 71 S N 1.026 116.718 115.700 -0.013 0.000 2.442 71 S HA -0.059 4.412 4.470 0.002 0.000 0.236 71 S C 1.877 176.494 174.600 0.028 0.000 1.007 71 S CA 0.629 58.799 58.200 -0.050 0.000 0.965 71 S CB -0.461 62.727 63.200 -0.019 0.000 0.773 71 S HN 0.261 nan 8.310 nan 0.000 0.504 72 L N 0.333 121.530 121.223 -0.042 0.000 2.217 72 L HA 0.111 4.452 4.340 0.002 0.000 0.211 72 L C 2.800 179.696 176.870 0.045 0.000 1.107 72 L CA 1.111 55.845 54.840 -0.177 0.000 0.783 72 L CB -0.465 41.457 42.059 -0.227 0.000 0.919 72 L HN 0.547 nan 8.230 nan 0.000 0.442 73 A N -0.893 121.946 122.820 0.032 0.000 2.220 73 A HA 0.020 4.341 4.320 0.002 0.000 0.211 73 A C 1.926 179.528 177.584 0.029 0.000 1.176 73 A CA 0.124 52.190 52.037 0.048 0.000 0.834 73 A CB 0.066 19.086 19.000 0.033 0.000 0.868 73 A HN 0.233 nan 8.150 nan 0.000 0.488 74 K N 0.400 120.800 120.400 0.000 0.000 2.393 74 K HA 0.062 4.383 4.320 0.002 0.000 0.193 74 K C 0.665 177.260 176.600 -0.009 0.000 1.026 74 K CA 0.894 57.170 56.287 -0.019 0.000 1.064 74 K CB 0.239 32.698 32.500 -0.069 0.000 0.833 74 K HN 0.604 nan 8.250 nan 0.000 0.521 75 T N -3.023 111.548 114.554 0.029 0.000 2.889 75 T HA 0.131 4.482 4.350 0.002 0.000 0.278 75 T C 1.197 175.982 174.700 0.142 0.000 0.995 75 T CA -0.824 61.331 62.100 0.090 0.000 0.966 75 T CB 1.337 70.304 68.868 0.165 0.000 1.237 75 T HN -0.187 nan 8.240 nan 0.000 0.591 76 V N 0.300 120.330 119.914 0.193 0.000 2.688 76 V HA -0.101 4.020 4.120 0.002 0.000 0.256 76 V C 2.006 178.242 176.094 0.237 0.000 1.084 76 V CA 1.781 64.203 62.300 0.204 0.000 1.103 76 V CB -1.537 30.460 31.823 0.289 0.000 0.688 76 V HN 0.846 nan 8.190 nan 0.000 0.480 77 Y N 1.473 121.857 120.300 0.139 0.000 2.241 77 Y HA -0.247 4.304 4.550 0.002 0.000 0.286 77 Y C 2.242 178.205 175.900 0.106 0.000 1.166 77 Y CA 1.793 59.965 58.100 0.121 0.000 1.203 77 Y CB -0.507 37.888 38.460 -0.109 0.000 0.977 77 Y HN 0.310 nan 8.280 nan 0.000 0.529 78 A N -0.258 122.613 122.820 0.084 0.000 2.172 78 A HA -0.062 4.259 4.320 0.002 0.000 0.216 78 A C 2.113 179.624 177.584 -0.122 0.000 1.154 78 A CA 1.354 53.382 52.037 -0.016 0.000 0.701 78 A CB -1.003 18.018 19.000 0.035 0.000 0.789 78 A HN 0.604 nan 8.150 nan 0.000 0.465 79 I N -1.914 118.525 120.570 -0.220 0.000 2.500 79 I HA -0.138 4.033 4.170 0.002 0.000 0.252 79 I C 1.262 177.063 176.117 -0.526 0.000 1.142 79 I CA 0.973 62.035 61.300 -0.396 0.000 1.451 79 I CB -0.197 37.454 38.000 -0.582 0.000 1.093 79 I HN 0.332 nan 8.210 nan 0.000 0.430 80 F N -0.508 119.255 119.950 -0.311 0.000 2.765 80 F HA 0.081 4.609 4.527 0.002 0.000 0.302 80 F C 2.063 177.664 175.800 -0.330 0.000 1.111 80 F CA 0.014 57.803 58.000 -0.351 0.000 1.359 80 F CB -0.821 37.887 39.000 -0.487 0.000 1.097 80 F HN -0.225 nan 8.300 nan 0.000 0.577 81 V N 2.401 122.208 119.914 -0.180 0.000 2.252 81 V HA -0.267 3.854 4.120 0.002 0.000 0.249 81 V C 0.103 176.152 176.094 -0.074 0.000 1.056 81 V CA 2.251 64.463 62.300 -0.146 0.000 1.022 81 V CB -1.732 30.032 31.823 -0.097 0.000 0.641 81 V HN 0.199 nan 8.190 nan 0.000 0.445 82 P HA -0.113 nan 4.420 nan 0.000 0.220 82 P C 1.760 179.052 177.300 -0.015 0.000 1.148 82 P CA 1.201 64.285 63.100 -0.026 0.000 0.803 82 P CB 0.030 31.720 31.700 -0.017 0.000 0.782 83 L N -0.404 120.810 121.223 -0.014 0.000 2.240 83 L HA 0.076 4.417 4.340 0.002 0.000 0.211 83 L C 2.688 179.552 176.870 -0.010 0.000 1.106 83 L CA 1.334 56.180 54.840 0.011 0.000 0.793 83 L CB -0.922 41.170 42.059 0.055 0.000 0.927 83 L HN -0.179 nan 8.230 nan 0.000 0.446 84 R N -0.574 119.902 120.500 -0.040 0.000 2.313 84 R HA 0.020 4.360 4.340 0.002 0.000 0.199 84 R C 0.807 177.088 176.300 -0.032 0.000 0.958 84 R CA 0.437 56.503 56.100 -0.057 0.000 1.047 84 R CB 0.188 30.428 30.300 -0.101 0.000 0.955 84 R HN 0.337 nan 8.270 nan 0.000 0.481 85 E N -1.461 118.727 120.200 -0.021 0.000 2.734 85 E HA 0.152 4.503 4.350 0.002 0.000 0.211 85 E C 0.246 176.844 176.600 -0.004 0.000 0.991 85 E CA 0.271 56.664 56.400 -0.011 0.000 1.065 85 E CB 1.371 31.066 29.700 -0.008 0.000 1.047 85 E HN 0.498 nan 8.360 nan 0.000 0.470 86 G N 1.427 110.226 108.800 -0.002 0.000 2.308 86 G HA2 -0.263 3.698 3.960 0.002 0.000 0.221 86 G HA3 -0.263 3.698 3.960 0.002 0.000 0.221 86 G C 0.314 175.220 174.900 0.011 0.000 1.032 86 G CA -0.159 44.943 45.100 0.004 0.000 0.623 86 G HN 0.309 nan 8.290 nan 0.000 0.506 87 E N 0.782 120.990 120.200 0.013 0.000 2.409 87 E HA 0.476 4.827 4.350 0.002 0.000 0.257 87 E C 1.032 177.650 176.600 0.030 0.000 1.150 87 E CA 0.568 56.981 56.400 0.022 0.000 0.942 87 E CB 0.576 30.288 29.700 0.019 0.000 0.979 87 E HN 0.544 nan 8.360 nan 0.000 0.447 88 S N 0.903 116.628 115.700 0.041 0.000 2.581 88 S HA 0.225 4.696 4.470 0.002 0.000 0.245 88 S C -0.312 174.325 174.600 0.062 0.000 1.115 88 S CA -0.643 57.589 58.200 0.054 0.000 1.093 88 S CB 0.164 63.394 63.200 0.050 0.000 0.853 88 S HN 0.406 nan 8.310 nan 0.000 0.479 89 Q N 1.988 121.818 119.800 0.050 0.000 2.309 89 Q HA 0.399 4.740 4.340 0.002 0.000 0.254 89 Q C -0.128 175.887 176.000 0.025 0.000 0.938 89 Q CA -0.615 55.216 55.803 0.047 0.000 0.789 89 Q CB 2.225 30.990 28.738 0.044 0.000 1.313 89 Q HN 0.738 nan 8.270 nan 0.000 0.438 90 I N -0.977 119.607 120.570 0.022 0.000 3.205 90 I HA 0.187 4.358 4.170 0.002 0.000 0.287 90 I C 0.249 176.347 176.117 -0.032 0.000 1.266 90 I CA -0.104 61.171 61.300 -0.042 0.000 1.378 90 I CB 0.538 38.510 38.000 -0.047 0.000 1.347 90 I HN 0.567 nan 8.210 nan 0.000 0.603 91 A N 4.300 127.077 122.820 -0.072 0.000 2.666 91 A HA 0.576 4.896 4.320 0.002 0.000 0.312 91 A C 1.293 178.869 177.584 -0.013 0.000 1.471 91 A CA 0.056 52.071 52.037 -0.036 0.000 1.134 91 A CB -0.098 18.871 19.000 -0.052 0.000 1.129 91 A HN 1.079 nan 8.150 nan 0.000 0.539 92 A N 2.593 125.426 122.820 0.021 0.000 1.948 92 A HA -0.105 4.216 4.320 0.002 0.000 0.220 92 A C 0.936 178.552 177.584 0.053 0.000 1.177 92 A CA 1.449 53.517 52.037 0.051 0.000 0.636 92 A CB -0.433 18.610 19.000 0.071 0.000 0.815 92 A HN 0.762 nan 8.150 nan 0.000 0.449 93 E N 0.631 120.856 120.200 0.041 0.000 1.939 93 E HA 0.299 4.650 4.350 0.002 0.000 0.259 93 E C -0.242 176.383 176.600 0.042 0.000 1.259 93 E CA 0.047 56.473 56.400 0.044 0.000 0.971 93 E CB 0.025 29.746 29.700 0.034 0.000 1.055 93 E HN 0.446 nan 8.360 nan 0.000 0.420 94 I N 2.173 122.778 120.570 0.058 0.000 2.460 94 I HA 0.279 4.450 4.170 0.002 0.000 0.298 94 I C -0.576 175.585 176.117 0.073 0.000 0.989 94 I CA -0.490 60.845 61.300 0.059 0.000 1.173 94 I CB 2.064 40.102 38.000 0.064 0.000 1.338 94 I HN 0.313 nan 8.210 nan 0.000 0.456 95 T N 8.699 123.291 114.554 0.062 0.000 3.016 95 T HA 0.488 4.839 4.350 0.002 0.000 0.335 95 T C -1.977 172.767 174.700 0.074 0.000 1.176 95 T CA -1.384 60.755 62.100 0.066 0.000 0.987 95 T CB 0.185 69.082 68.868 0.047 0.000 1.073 95 T HN 0.563 nan 8.240 nan 0.000 0.547 99 S N 1.427 117.175 115.700 0.080 0.000 2.669 99 S HA 0.374 4.845 4.470 0.002 0.000 0.270 99 S C 0.366 175.033 174.600 0.112 0.000 1.225 99 S CA -0.110 58.142 58.200 0.088 0.000 0.991 99 S CB 1.444 64.694 63.200 0.083 0.000 0.987 99 S HN 0.656 nan 8.310 nan 0.000 0.552 100 E N 0.956 121.231 120.200 0.125 0.000 2.118 100 E HA 0.311 4.662 4.350 0.002 0.000 0.203 100 E C 1.792 178.416 176.600 0.040 0.000 0.958 100 E CA 0.123 56.569 56.400 0.077 0.000 0.957 100 E CB -0.273 29.456 29.700 0.048 0.000 1.205 100 E HN 0.569 nan 8.360 nan 0.000 0.494 101 R N -0.601 119.892 120.500 -0.011 0.000 2.371 101 R HA -0.123 4.218 4.340 0.002 0.000 0.226 101 R C 0.680 176.563 176.300 -0.694 0.000 1.132 101 R CA 1.086 56.992 56.100 -0.322 0.000 1.027 101 R CB -0.105 29.967 30.300 -0.381 0.000 0.848 101 R HN 0.277 nan 8.270 nan 0.000 0.479 102 F N -2.158 117.717 119.950 -0.125 0.000 2.819 102 F HA 0.256 4.784 4.527 0.001 0.000 0.325 102 F C 1.288 177.210 175.800 0.203 0.000 1.041 102 F CA 0.238 58.226 58.000 -0.019 0.000 1.184 102 F CB 0.429 39.379 39.000 -0.084 0.000 1.019 102 F HN 0.021 nan 8.300 nan 0.000 0.590 103 G N 2.499 111.456 108.800 0.262 0.000 2.350 103 G HA2 -0.103 3.858 3.960 0.002 0.000 0.298 103 G HA3 -0.103 3.858 3.960 0.002 0.000 0.298 103 G C -0.631 174.376 174.900 0.179 0.000 1.037 103 G CA 0.542 45.756 45.100 0.190 0.000 1.074 103 G HN 0.485 nan 8.290 nan 0.000 0.511 104 V N -0.167 119.842 119.914 0.157 0.000 2.777 104 V HA 0.503 4.624 4.120 0.002 0.000 0.306 104 V C -0.623 175.532 176.094 0.103 0.000 1.112 104 V CA -1.202 61.172 62.300 0.124 0.000 0.917 104 V CB 1.885 33.748 31.823 0.066 0.000 1.018 104 V HN 0.276 nan 8.190 nan 0.000 0.426 105 D N 4.030 124.525 120.400 0.157 0.000 2.434 105 D HA 0.179 4.820 4.640 0.002 0.000 0.252 105 D C -0.240 176.098 176.300 0.062 0.000 1.185 105 D CA 0.770 54.860 54.000 0.150 0.000 0.886 105 D CB 1.774 42.764 40.800 0.316 0.000 1.148 105 D HN 0.453 nan 8.370 nan 0.000 0.483 106 V N 4.665 124.613 119.914 0.057 0.000 2.547 106 V HA 0.365 4.486 4.120 0.002 0.000 0.299 106 V C -0.483 175.657 176.094 0.075 0.000 1.040 106 V CA -0.802 61.535 62.300 0.061 0.000 0.913 106 V CB 1.856 33.683 31.823 0.007 0.000 0.992 106 V HN 0.427 nan 8.190 nan 0.000 0.449 107 L N 9.287 130.571 121.223 0.102 0.000 2.371 107 L HA 0.511 4.852 4.340 0.002 0.000 0.262 107 L C -2.077 174.882 176.870 0.148 0.000 1.054 107 L CA -1.948 52.955 54.840 0.105 0.000 0.924 107 L CB 1.678 43.794 42.059 0.095 0.000 1.295 107 L HN 0.585 nan 8.230 nan 0.000 0.441 108 P HA -0.074 nan 4.420 nan 0.000 0.265 108 P C 0.047 177.478 177.300 0.219 0.000 1.167 108 P CA 0.356 63.564 63.100 0.180 0.000 0.760 108 P CB 0.754 32.542 31.700 0.146 0.000 0.783 109 G N 1.332 110.294 108.800 0.270 0.000 2.537 109 G HA2 0.378 4.339 3.960 0.002 0.000 0.297 109 G HA3 0.378 4.339 3.960 0.002 0.000 0.297 109 G C -0.966 174.148 174.900 0.357 0.000 1.310 109 G CA -0.055 45.217 45.100 0.285 0.000 1.027 109 G HN 0.755 nan 8.290 nan 0.000 0.505 110 H N -0.344 118.846 119.070 0.199 0.000 3.087 110 H HA 0.251 4.808 4.556 0.002 0.000 0.348 110 H C -2.000 173.375 175.328 0.078 0.000 1.092 110 H CA -1.214 54.937 56.048 0.171 0.000 1.285 110 H CB 2.940 32.754 29.762 0.087 0.000 1.875 110 H HN 0.247 nan 8.280 nan 0.000 0.512 111 P HA -0.137 nan 4.420 nan 0.000 0.218 111 P C 1.052 178.436 177.300 0.140 0.000 1.146 111 P CA 1.480 64.647 63.100 0.112 0.000 0.813 111 P CB 0.014 31.715 31.700 0.001 0.000 0.778 112 A N 0.070 123.072 122.820 0.304 0.000 2.131 112 A HA -0.119 4.202 4.320 0.002 0.000 0.220 112 A C 2.258 179.804 177.584 -0.064 0.000 1.158 112 A CA 0.819 52.810 52.037 -0.076 0.000 0.665 112 A CB -1.585 17.000 19.000 -0.693 0.000 0.795 112 A HN 0.184 nan 8.150 nan 0.000 0.460 113 L N 0.600 121.823 121.223 0.000 0.000 2.450 113 L HA -0.181 4.160 4.340 0.002 0.000 0.224 113 L C 2.797 179.500 176.870 -0.278 0.000 1.149 113 L CA 1.144 55.893 54.840 -0.152 0.000 0.816 113 L CB -0.412 41.564 42.059 -0.139 0.000 0.932 113 L HN 0.689 nan 8.230 nan 0.000 0.449 114 S N -1.013 114.596 115.700 -0.152 0.000 2.419 114 S HA -0.270 4.201 4.470 0.002 0.000 0.233 114 S C 1.785 176.274 174.600 -0.185 0.000 1.016 114 S CA 1.073 59.180 58.200 -0.154 0.000 0.974 114 S CB -0.170 62.978 63.200 -0.087 0.000 0.786 114 S HN 0.503 nan 8.310 nan 0.000 0.492 115 Q N 0.100 119.803 119.800 -0.161 0.000 2.187 115 Q HA 0.184 4.525 4.340 0.002 0.000 0.199 115 Q C 1.999 177.851 176.000 -0.248 0.000 0.957 115 Q CA 0.985 56.701 55.803 -0.145 0.000 0.857 115 Q CB -0.132 28.573 28.738 -0.056 0.000 0.929 115 Q HN 0.495 nan 8.270 nan 0.000 0.453 116 I N 0.963 121.287 120.570 -0.410 0.000 2.394 116 I HA -0.187 3.984 4.170 0.002 0.000 0.251 116 I C 1.736 177.441 176.117 -0.686 0.000 1.136 116 I CA 1.351 62.238 61.300 -0.688 0.000 1.425 116 I CB -0.922 36.350 38.000 -1.214 0.000 1.079 116 I HN 0.309 nan 8.210 nan 0.000 0.425 117 E N 0.803 120.607 120.200 -0.660 0.000 2.265 117 E HA -0.223 4.128 4.350 0.002 0.000 0.196 117 E C 1.253 177.729 176.600 -0.207 0.000 0.996 117 E CA 1.105 57.241 56.400 -0.440 0.000 0.832 117 E CB 0.040 29.562 29.700 -0.296 0.000 0.756 117 E HN 0.519 nan 8.360 nan 0.000 0.491 118 D N 0.022 120.303 120.400 -0.197 0.000 2.271 118 D HA -0.015 4.626 4.640 0.002 0.000 0.206 118 D C 1.024 177.267 176.300 -0.095 0.000 0.967 118 D CA 0.087 54.019 54.000 -0.114 0.000 0.867 118 D CB 0.076 40.816 40.800 -0.100 0.000 0.960 118 D HN 0.042 nan 8.370 nan 0.000 0.509 122 D N 1.211 121.650 120.400 0.064 0.000 2.271 122 D HA 0.253 4.894 4.640 0.002 0.000 0.206 122 D C 1.728 178.081 176.300 0.088 0.000 0.967 122 D CA 1.506 55.543 54.000 0.063 0.000 0.867 122 D CB 0.098 40.913 40.800 0.025 0.000 0.960 122 D HN 0.314 nan 8.370 nan 0.000 0.509 123 S N -0.524 115.242 115.700 0.109 0.000 2.395 123 S HA -0.051 4.420 4.470 0.002 0.000 0.225 123 S C 1.545 176.233 174.600 0.147 0.000 1.027 123 S CA 0.230 58.497 58.200 0.112 0.000 0.965 123 S CB -0.318 62.951 63.200 0.116 0.000 0.812 123 S HN 0.481 nan 8.310 nan 0.000 0.482 124 W N 2.480 123.801 121.300 0.034 0.000 2.388 124 W HA -0.137 4.524 4.660 0.002 0.000 0.294 124 W C 2.130 178.678 176.519 0.048 0.000 1.212 124 W CA 1.733 59.103 57.345 0.042 0.000 1.271 124 W CB -0.507 28.963 29.460 0.016 0.000 1.126 124 W HN 0.351 nan 8.180 nan 0.000 0.535 125 Q N 0.628 120.597 119.800 0.281 0.000 2.084 125 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 125 Q C 2.293 178.333 176.000 0.067 0.000 0.978 125 Q CA 2.828 58.737 55.803 0.178 0.000 0.844 125 Q CB -0.579 28.240 28.738 0.136 0.000 0.898 125 Q HN -0.006 nan 8.270 nan 0.000 0.426 126 S N -0.026 115.701 115.700 0.046 0.000 2.383 126 S HA -0.052 4.419 4.470 0.002 0.000 0.227 126 S C 1.926 176.509 174.600 -0.027 0.000 1.026 126 S CA 0.736 58.941 58.200 0.008 0.000 0.981 126 S CB -0.536 62.671 63.200 0.012 0.000 0.818 126 S HN 0.603 nan 8.310 nan 0.000 0.472 127 A N 1.673 124.463 122.820 -0.050 0.000 1.917 127 A HA -0.128 4.193 4.320 0.002 0.000 0.219 127 A C 2.066 179.571 177.584 -0.131 0.000 1.182 127 A CA 1.403 53.387 52.037 -0.087 0.000 0.633 127 A CB -0.844 18.032 19.000 -0.207 0.000 0.819 127 A HN 0.477 nan 8.150 nan 0.000 0.448 128 L N -0.734 120.404 121.223 -0.141 0.000 2.083 128 L HA -0.110 4.231 4.340 0.002 0.000 0.209 128 L C 2.421 179.250 176.870 -0.069 0.000 1.083 128 L CA 0.921 55.703 54.840 -0.097 0.000 0.752 128 L CB -0.596 41.448 42.059 -0.025 0.000 0.899 128 L HN 0.483 nan 8.230 nan 0.000 0.433 129 G N -0.665 108.103 108.800 -0.053 0.000 3.186 129 G HA2 -0.032 3.929 3.960 0.002 0.000 0.214 129 G HA3 -0.032 3.929 3.960 0.002 0.000 0.214 129 G C 0.726 175.582 174.900 -0.073 0.000 1.222 129 G CA -0.298 44.772 45.100 -0.050 0.000 0.921 129 G HN 0.382 nan 8.290 nan 0.000 0.504 130 R N -1.468 118.971 120.500 -0.102 0.000 3.741 130 R HA -0.137 4.204 4.340 0.002 0.000 0.292 130 R C -0.195 176.022 176.300 -0.137 0.000 1.176 130 R CA 0.632 56.648 56.100 -0.139 0.000 0.794 130 R CB -1.199 29.032 30.300 -0.114 0.000 1.213 130 R HN 0.331 nan 8.270 nan 0.000 0.494 131 Q N 0.488 120.225 119.800 -0.106 0.000 2.431 131 Q HA 0.019 4.360 4.340 0.002 0.000 0.234 131 Q C 1.468 177.398 176.000 -0.116 0.000 1.203 131 Q CA 0.909 56.653 55.803 -0.097 0.000 0.902 131 Q CB 1.013 29.715 28.738 -0.058 0.000 1.455 131 Q HN 0.353 nan 8.270 nan 0.000 0.515 132 T N -1.438 112.988 114.554 -0.213 0.000 3.026 132 T HA -0.139 4.212 4.350 0.002 0.000 0.271 132 T C 1.429 175.947 174.700 -0.302 0.000 1.149 132 T CA 1.296 63.164 62.100 -0.386 0.000 1.088 132 T CB 0.145 68.540 68.868 -0.789 0.000 0.857 132 T HN 0.515 nan 8.240 nan 0.000 0.551 133 G N 2.414 111.123 108.800 -0.152 0.000 2.473 133 G HA2 0.063 4.024 3.960 0.002 0.000 0.212 133 G HA3 0.063 4.024 3.960 0.002 0.000 0.212 133 G C -0.250 174.641 174.900 -0.015 0.000 1.211 133 G CA 0.466 45.513 45.100 -0.088 0.000 0.813 133 G HN 0.531 nan 8.290 nan 0.000 0.541 134 P HA -0.065 nan 4.420 nan 0.000 0.226 134 P C 1.493 178.839 177.300 0.077 0.000 1.153 134 P CA 0.439 63.564 63.100 0.042 0.000 0.777 134 P CB -0.062 31.658 31.700 0.033 0.000 0.794 135 F N 2.361 122.264 119.950 -0.077 0.000 2.134 135 F HA -0.113 4.414 4.527 0.001 0.000 0.299 135 F C 2.186 178.052 175.800 0.110 0.000 1.097 135 F CA 1.428 59.406 58.000 -0.038 0.000 1.264 135 F CB -0.498 38.431 39.000 -0.119 0.000 1.001 135 F HN -0.250 nan 8.300 nan 0.000 0.479 136 R N -0.175 120.305 120.500 -0.033 0.000 2.189 136 R HA 0.005 4.346 4.340 0.002 0.000 0.218 136 R C 2.296 178.617 176.300 0.035 0.000 1.074 136 R CA 0.821 56.884 56.100 -0.063 0.000 0.991 136 R CB -0.247 30.064 30.300 0.020 0.000 0.883 136 R HN 0.289 nan 8.270 nan 0.000 0.457 137 R N 0.976 121.515 120.500 0.064 0.000 2.090 137 R HA -0.020 4.321 4.340 0.002 0.000 0.228 137 R C 2.368 178.810 176.300 0.237 0.000 1.110 137 R CA 1.247 57.436 56.100 0.149 0.000 0.973 137 R CB -0.327 30.047 30.300 0.123 0.000 0.869 137 R HN 0.339 nan 8.270 nan 0.000 0.440 138 I N -1.554 119.076 120.570 0.099 0.000 2.916 138 I HA -0.137 4.034 4.170 0.002 0.000 0.267 138 I C 0.770 176.797 176.117 -0.151 0.000 1.263 138 I CA 1.463 62.799 61.300 0.060 0.000 1.471 138 I CB -0.274 37.669 38.000 -0.096 0.000 1.089 138 I HN 0.091 nan 8.210 nan 0.000 0.468 139 H N 1.579 120.601 119.070 -0.080 0.000 2.550 139 H HA 0.078 4.635 4.556 0.002 0.000 0.304 139 H C 1.067 176.323 175.328 -0.120 0.000 1.086 139 H CA -0.100 55.833 56.048 -0.192 0.000 1.089 139 H CB -0.183 29.432 29.762 -0.246 0.000 1.528 139 H HN 0.727 nan 8.280 nan 0.000 0.539 140 W N 0.249 121.575 121.300 0.043 0.000 2.374 140 W HA -0.058 4.603 4.660 0.002 0.000 0.288 140 W C 1.447 177.971 176.519 0.009 0.000 1.218 140 W CA 0.883 58.250 57.345 0.036 0.000 1.245 140 W CB -0.866 28.648 29.460 0.091 0.000 1.126 140 W HN 0.127 nan 8.180 nan 0.000 0.545 141 A N 2.372 124.513 122.820 -1.132 0.000 1.877 141 A HA -0.007 4.314 4.320 0.002 0.000 0.216 141 A C 2.452 179.840 177.584 -0.327 0.000 1.186 141 A CA 2.538 53.905 52.037 -1.117 0.000 0.620 141 A CB -1.603 16.447 19.000 -1.584 0.000 0.822 141 A HN 0.365 nan 8.150 nan 0.000 0.443 142 G N -1.273 107.394 108.800 -0.222 0.000 2.422 142 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 142 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 142 G C 1.602 176.535 174.900 0.055 0.000 1.140 142 G CA 1.001 46.088 45.100 -0.021 0.000 0.775 142 G HN 0.608 nan 8.290 nan 0.000 0.545 143 Q N -0.775 119.049 119.800 0.041 0.000 2.020 143 Q HA -0.097 4.244 4.340 0.002 0.000 0.202 143 Q C 2.477 178.567 176.000 0.151 0.000 0.982 143 Q CA 1.323 57.177 55.803 0.084 0.000 0.838 143 Q CB -0.239 28.559 28.738 0.100 0.000 0.899 143 Q HN 0.426 nan 8.270 nan 0.000 0.423 144 L N 0.491 121.813 121.223 0.166 0.000 2.042 144 L HA -0.169 4.172 4.340 0.002 0.000 0.210 144 L C 2.082 179.066 176.870 0.190 0.000 1.076 144 L CA 2.291 57.246 54.840 0.192 0.000 0.749 144 L CB -0.887 41.328 42.059 0.261 0.000 0.893 144 L HN 0.191 nan 8.230 nan 0.000 0.432 145 A N -1.153 121.784 122.820 0.196 0.000 1.865 145 A HA -0.314 4.007 4.320 0.002 0.000 0.217 145 A C 2.434 180.129 177.584 0.185 0.000 1.191 145 A CA 1.764 53.910 52.037 0.181 0.000 0.623 145 A CB -1.304 17.805 19.000 0.181 0.000 0.826 145 A HN 0.756 nan 8.150 nan 0.000 0.444 146 H N 0.529 119.655 119.070 0.093 0.000 2.489 146 H HA 0.065 4.622 4.556 0.002 0.000 0.295 146 H C 1.163 176.541 175.328 0.082 0.000 1.082 146 H CA 1.053 57.150 56.048 0.082 0.000 1.295 146 H CB -0.413 29.389 29.762 0.067 0.000 1.380 146 H HN 0.467 nan 8.280 nan 0.000 0.548 150 R N 0.917 121.339 120.500 -0.129 0.000 2.189 150 R HA -0.006 4.335 4.340 0.002 0.000 0.223 150 R C 0.467 176.743 176.300 -0.041 0.000 1.092 150 R CA 2.060 58.088 56.100 -0.120 0.000 0.989 150 R CB -0.015 30.179 30.300 -0.177 0.000 0.876 150 R HN -0.037 nan 8.270 nan 0.000 0.457 151 D N 0.635 121.027 120.400 -0.012 0.000 2.349 151 D HA -0.003 4.638 4.640 0.002 0.000 0.214 151 D C -0.479 175.816 176.300 -0.008 0.000 1.063 151 D CA 0.336 54.337 54.000 0.003 0.000 0.847 151 D CB -0.140 40.678 40.800 0.029 0.000 0.933 151 D HN 0.303 nan 8.370 nan 0.000 0.513 152 D N 0.783 121.179 120.400 -0.007 0.000 2.886 152 D HA -0.242 4.399 4.640 0.002 0.000 0.221 152 D C 0.649 176.912 176.300 -0.062 0.000 1.227 152 D CA 0.527 54.518 54.000 -0.016 0.000 0.746 152 D CB -0.236 40.552 40.800 -0.020 0.000 0.935 152 D HN 0.219 nan 8.370 nan 0.000 0.399 153 R N 0.100 120.553 120.500 -0.077 0.000 2.344 153 R HA 0.216 4.557 4.340 0.002 0.000 0.209 153 R C -0.127 175.739 176.300 -0.724 0.000 0.886 153 R CA 0.292 56.192 56.100 -0.335 0.000 1.040 153 R CB 0.678 30.835 30.300 -0.237 0.000 1.114 153 R HN 0.316 nan 8.270 nan 0.000 0.547 154 Y N -1.172 119.154 120.300 0.045 0.000 2.655 154 Y HA 0.240 4.791 4.550 0.002 0.000 0.336 154 Y C 0.129 176.072 175.900 0.070 0.000 1.154 154 Y CA -1.160 56.976 58.100 0.061 0.000 1.055 154 Y CB 1.516 40.015 38.460 0.065 0.000 1.295 154 Y HN -0.228 nan 8.280 nan 0.000 0.465 155 D N 0.080 120.642 120.400 0.270 0.000 2.455 155 D HA 0.158 4.799 4.640 0.002 0.000 0.228 155 D C -0.463 176.000 176.300 0.271 0.000 1.070 155 D CA 0.834 54.968 54.000 0.223 0.000 0.881 155 D CB 1.437 42.347 40.800 0.183 0.000 1.087 155 D HN 0.220 nan 8.370 nan 0.000 0.498 156 V N -0.730 119.357 119.914 0.288 0.000 2.851 156 V HA 0.564 4.685 4.120 0.002 0.000 0.307 156 V C -0.859 175.319 176.094 0.141 0.000 1.129 156 V CA -0.994 61.445 62.300 0.232 0.000 0.932 156 V CB 2.614 34.657 31.823 0.368 0.000 1.024 156 V HN -0.138 nan 8.190 nan 0.000 0.426 157 I N 3.897 124.450 120.570 -0.029 0.000 2.436 157 I HA 0.541 4.712 4.170 0.002 0.000 0.289 157 I C -1.116 174.783 176.117 -0.364 0.000 1.010 157 I CA -0.270 60.899 61.300 -0.218 0.000 1.098 157 I CB 2.006 39.769 38.000 -0.394 0.000 1.266 157 I HN 0.513 nan 8.210 nan 0.000 0.434 158 F N 5.497 125.126 119.950 -0.535 0.000 2.399 158 F HA 0.467 4.995 4.527 0.001 0.000 0.334 158 F C -0.303 175.035 175.800 -0.770 0.000 1.097 158 F CA -0.343 57.335 58.000 -0.537 0.000 1.076 158 F CB 1.030 39.708 39.000 -0.537 0.000 1.162 158 F HN 0.160 nan 8.300 nan 0.000 0.495 159 F N 1.630 121.502 119.950 -0.129 0.000 2.430 159 F HA 0.221 4.749 4.527 0.001 0.000 0.362 159 F C -0.246 175.510 175.800 -0.073 0.000 1.103 159 F CA -1.286 56.654 58.000 -0.100 0.000 1.045 159 F CB 1.059 40.029 39.000 -0.050 0.000 1.276 159 F HN 0.281 nan 8.300 nan 0.000 0.444 160 D N 3.522 123.935 120.400 0.021 0.000 2.313 160 D HA 0.455 5.096 4.640 0.002 0.000 0.239 160 D C -0.362 176.019 176.300 0.134 0.000 1.142 160 D CA -0.155 53.894 54.000 0.082 0.000 0.847 160 D CB 1.050 41.911 40.800 0.102 0.000 1.082 160 D HN 0.282 nan 8.370 nan 0.000 0.480 161 V N 1.420 121.390 119.914 0.092 0.000 3.345 161 V HA 0.959 5.080 4.120 0.002 0.000 0.308 161 V C 0.857 176.925 176.094 -0.042 0.000 1.168 161 V CA -0.606 61.706 62.300 0.021 0.000 1.024 161 V CB 1.040 32.829 31.823 -0.056 0.000 1.211 161 V HN 0.464 nan 8.190 nan 0.000 0.461 162 G N -0.833 107.921 108.800 -0.077 0.000 2.531 162 G HA2 0.588 4.549 3.960 0.002 0.000 0.313 162 G HA3 0.588 4.549 3.960 0.002 0.000 0.313 162 G C -1.584 173.182 174.900 -0.223 0.000 1.238 162 G CA -0.872 44.172 45.100 -0.093 0.000 0.994 162 G HN 0.675 nan 8.290 nan 0.000 0.493 163 P HA -0.021 nan 4.420 nan 0.000 0.223 163 P C 1.079 178.234 177.300 -0.241 0.000 1.151 163 P CA 0.489 63.468 63.100 -0.203 0.000 0.787 163 P CB 0.181 31.815 31.700 -0.109 0.000 0.788 164 S N 0.873 116.453 115.700 -0.199 0.000 2.573 164 S HA 0.134 4.605 4.470 0.002 0.000 0.277 164 S C 0.712 175.146 174.600 -0.276 0.000 1.346 164 S CA -0.495 57.587 58.200 -0.197 0.000 1.034 164 S CB -0.362 62.766 63.200 -0.120 0.000 0.879 164 S HN 0.164 nan 8.310 nan 0.000 0.528 165 L N 2.461 123.462 121.223 -0.369 0.000 2.960 165 L HA 0.684 5.025 4.340 0.002 0.000 0.274 165 L C 0.393 176.939 176.870 -0.540 0.000 1.327 165 L CA -1.004 53.446 54.840 -0.650 0.000 0.860 165 L CB -0.109 41.181 42.059 -1.282 0.000 1.239 165 L HN 0.667 nan 8.230 nan 0.000 0.551 166 G N 0.553 109.189 108.800 -0.272 0.000 2.606 166 G HA2 0.507 4.468 3.960 0.002 0.000 0.262 166 G HA3 0.507 4.468 3.960 0.002 0.000 0.262 166 G C -1.996 172.778 174.900 -0.209 0.000 1.394 166 G CA -1.168 43.819 45.100 -0.189 0.000 1.044 166 G HN 0.124 nan 8.290 nan 0.000 0.553 167 P HA -0.149 nan 4.420 nan 0.000 0.213 167 P C 1.683 178.911 177.300 -0.122 0.000 1.170 167 P CA 0.914 63.854 63.100 -0.267 0.000 0.902 167 P CB -0.043 31.598 31.700 -0.098 0.000 0.789 168 F N 1.112 120.978 119.950 -0.140 0.000 2.015 168 F HA -0.298 4.230 4.527 0.002 0.000 0.297 168 F C 1.834 177.608 175.800 -0.044 0.000 1.141 168 F CA 1.943 59.907 58.000 -0.060 0.000 1.192 168 F CB -1.514 37.441 39.000 -0.077 0.000 0.957 168 F HN -0.151 nan 8.300 nan 0.000 0.491 169 N N -0.091 118.504 118.700 -0.175 0.000 2.184 169 N HA -0.209 4.532 4.740 0.002 0.000 0.190 169 N C 1.991 177.326 175.510 -0.291 0.000 1.011 169 N CA 1.398 54.326 53.050 -0.204 0.000 0.867 169 N CB -0.345 38.174 38.487 0.053 0.000 0.993 169 N HN 0.307 nan 8.380 nan 0.000 0.433 170 R N -0.283 119.945 120.500 -0.454 0.000 2.092 170 R HA -0.063 4.278 4.340 0.002 0.000 0.231 170 R C 1.694 177.533 176.300 -0.768 0.000 1.119 170 R CA 1.677 57.213 56.100 -0.940 0.000 0.970 170 R CB -0.241 29.237 30.300 -1.370 0.000 0.864 170 R HN 0.451 nan 8.270 nan 0.000 0.440 171 T N -2.694 111.609 114.554 -0.419 0.000 3.085 171 T HA 0.036 4.387 4.350 0.002 0.000 0.263 171 T C 1.715 176.106 174.700 -0.515 0.000 1.127 171 T CA 0.478 62.410 62.100 -0.280 0.000 1.103 171 T CB 0.187 69.112 68.868 0.095 0.000 0.921 171 T HN -0.047 nan 8.240 nan 0.000 0.510 172 V N 0.873 120.464 119.914 -0.538 0.000 2.446 172 V HA 0.054 4.175 4.120 0.002 0.000 0.244 172 V C 2.444 178.177 176.094 -0.602 0.000 1.039 172 V CA 0.830 62.706 62.300 -0.706 0.000 1.045 172 V CB -0.510 31.000 31.823 -0.523 0.000 0.681 172 V HN 0.338 nan 8.190 nan 0.000 0.459 173 L N -0.520 120.452 121.223 -0.419 0.000 2.191 173 L HA -0.108 4.233 4.340 0.002 0.000 0.212 173 L C 2.163 178.889 176.870 -0.239 0.000 1.103 173 L CA 1.563 56.227 54.840 -0.293 0.000 0.769 173 L CB -0.904 40.985 42.059 -0.283 0.000 0.908 173 L HN 0.240 nan 8.230 nan 0.000 0.438 174 L N -0.807 120.217 121.223 -0.332 0.000 1.989 174 L HA -0.169 4.172 4.340 0.002 0.000 0.211 174 L C 2.092 178.828 176.870 -0.224 0.000 1.071 174 L CA 1.548 56.211 54.840 -0.295 0.000 0.749 174 L CB -1.066 40.726 42.059 -0.445 0.000 0.890 174 L HN 0.432 nan 8.230 nan 0.000 0.431 175 G N -1.334 107.240 108.800 -0.377 0.000 3.094 175 G HA2 -0.015 3.946 3.960 0.002 0.000 0.208 175 G HA3 -0.015 3.946 3.960 0.002 0.000 0.208 175 G C 0.128 174.957 174.900 -0.119 0.000 1.189 175 G CA -0.266 44.657 45.100 -0.294 0.000 0.856 175 G HN 0.275 nan 8.290 nan 0.000 0.510 176 C N -0.143 119.112 119.300 -0.076 0.000 2.391 176 C HA 0.415 4.876 4.460 0.002 0.000 0.339 176 C C 1.045 176.101 174.990 0.110 0.000 1.205 176 C CA -0.747 58.307 59.018 0.060 0.000 1.937 176 C CB 1.834 29.605 27.740 0.052 0.000 2.341 176 C HN 0.437 nan 8.230 nan 0.000 0.516 177 D N 0.371 120.861 120.400 0.149 0.000 2.277 177 D HA 0.257 4.898 4.640 0.002 0.000 0.209 177 D C 0.469 176.881 176.300 0.187 0.000 0.970 177 D CA 0.923 55.041 54.000 0.197 0.000 0.874 177 D CB 0.551 41.495 40.800 0.241 0.000 0.982 177 D HN 0.738 nan 8.370 nan 0.000 0.504 178 A N -0.084 122.841 122.820 0.176 0.000 2.586 178 A HA 0.555 4.876 4.320 0.002 0.000 0.291 178 A C -1.806 175.952 177.584 0.290 0.000 1.062 178 A CA -0.814 51.354 52.037 0.218 0.000 0.666 178 A CB 0.931 19.984 19.000 0.089 0.000 1.281 178 A HN 0.056 nan 8.150 nan 0.000 0.421 179 F N -0.874 119.094 119.950 0.031 0.000 2.668 179 F HA 0.807 5.334 4.527 0.001 0.000 0.309 179 F C -0.802 175.017 175.800 0.032 0.000 1.117 179 F CA -0.811 57.195 58.000 0.009 0.000 0.951 179 F CB 1.046 40.113 39.000 0.111 0.000 1.323 179 F HN 1.228 nan 8.300 nan 0.000 0.451 180 V N -0.508 119.288 119.914 -0.198 0.000 2.960 180 V HA 0.944 5.065 4.120 0.002 0.000 0.315 180 V C -0.707 175.462 176.094 0.126 0.000 1.087 180 V CA -0.250 61.910 62.300 -0.234 0.000 0.982 180 V CB 1.655 33.182 31.823 -0.492 0.000 1.039 180 V HN 1.337 nan 8.190 nan 0.000 0.437 181 T N 1.175 115.903 114.554 0.291 0.000 3.064 181 T HA 0.557 4.908 4.350 0.002 0.000 0.367 181 T C -2.654 172.321 174.700 0.458 0.000 1.202 181 T CA -1.548 60.833 62.100 0.468 0.000 1.133 181 T CB 0.920 70.126 68.868 0.563 0.000 1.074 181 T HN 0.815 nan 8.240 nan 0.000 0.519 182 P HA 0.320 nan 4.420 nan 0.000 0.276 182 P C -0.266 177.198 177.300 0.273 0.000 1.230 182 P CA 0.095 63.379 63.100 0.305 0.000 0.776 182 P CB 1.476 33.365 31.700 0.315 0.000 0.888 183 T N 0.874 115.520 114.554 0.155 0.000 2.926 183 T HA 0.569 4.920 4.350 0.002 0.000 0.289 183 T C 1.117 175.844 174.700 0.045 0.000 1.054 183 T CA -0.143 62.002 62.100 0.075 0.000 1.015 183 T CB 1.167 69.891 68.868 -0.240 0.000 1.167 183 T HN 0.259 nan 8.240 nan 0.000 0.526 184 A N 0.664 123.538 122.820 0.090 0.000 1.943 184 A HA 0.399 4.720 4.320 0.002 0.000 0.213 184 A C 0.661 178.339 177.584 0.156 0.000 1.181 184 A CA 1.026 53.141 52.037 0.131 0.000 0.653 184 A CB -0.553 18.544 19.000 0.161 0.000 0.833 184 A HN 1.257 nan 8.150 nan 0.000 0.451 185 T N 1.189 115.862 114.554 0.197 0.000 3.214 185 T HA 0.058 4.409 4.350 0.002 0.000 0.436 185 T C -1.008 173.940 174.700 0.414 0.000 0.771 185 T CA 0.951 63.300 62.100 0.414 0.000 2.303 185 T CB -1.867 67.176 68.868 0.292 0.000 1.708 185 T HN 1.247 nan 8.240 nan 0.000 0.700 186 D N -0.343 120.279 120.400 0.370 0.000 2.807 186 D HA 0.371 5.012 4.640 0.002 0.000 0.279 186 D C 0.837 177.174 176.300 0.062 0.000 1.247 186 D CA -0.880 53.291 54.000 0.286 0.000 0.749 186 D CB -0.039 40.931 40.800 0.283 0.000 1.264 186 D HN 0.169 nan 8.370 nan 0.000 0.421 187 L N -0.500 120.814 121.223 0.153 0.000 1.991 187 L HA -0.244 4.097 4.340 0.002 0.000 0.221 187 L C 1.781 178.636 176.870 -0.025 0.000 1.079 187 L CA 1.847 56.687 54.840 -0.000 0.000 0.778 187 L CB -0.378 41.732 42.059 0.085 0.000 0.893 187 L HN 0.473 nan 8.230 nan 0.000 0.437 188 F N -0.595 119.422 119.950 0.111 0.000 2.084 188 F HA -0.210 4.318 4.527 0.001 0.000 0.296 188 F C 2.789 178.689 175.800 0.168 0.000 1.111 188 F CA 1.675 59.761 58.000 0.144 0.000 1.224 188 F CB -0.696 38.376 39.000 0.119 0.000 0.991 188 F HN 0.011 nan 8.300 nan 0.000 0.471 189 S N -0.086 115.837 115.700 0.371 0.000 2.402 189 S HA -0.244 4.227 4.470 0.002 0.000 0.233 189 S C 1.841 176.676 174.600 0.392 0.000 1.030 189 S CA 1.413 59.817 58.200 0.340 0.000 1.003 189 S CB -0.746 62.649 63.200 0.325 0.000 0.813 189 S HN 0.405 nan 8.310 nan 0.000 0.477 190 F N 1.637 121.651 119.950 0.107 0.000 2.098 190 F HA -0.090 4.438 4.527 0.002 0.000 0.294 190 F C 2.313 178.136 175.800 0.039 0.000 1.107 190 F CA 1.827 59.766 58.000 -0.101 0.000 1.234 190 F CB -0.424 37.992 39.000 -0.973 0.000 1.002 190 F HN 0.205 nan 8.300 nan 0.000 0.472 191 H N 0.335 119.362 119.070 -0.071 0.000 2.518 191 H HA 0.008 4.565 4.556 0.002 0.000 0.289 191 H C 1.906 177.201 175.328 -0.055 0.000 1.051 191 H CA 1.019 56.992 56.048 -0.124 0.000 1.280 191 H CB -0.281 29.437 29.762 -0.074 0.000 1.380 191 H HN 0.350 nan 8.280 nan 0.000 0.566 192 A N -0.387 122.454 122.820 0.035 0.000 1.855 192 A HA -0.070 4.251 4.320 0.002 0.000 0.213 192 A C 2.189 179.806 177.584 0.054 0.000 1.195 192 A CA 0.922 52.983 52.037 0.039 0.000 0.610 192 A CB -1.138 17.956 19.000 0.156 0.000 0.837 192 A HN 0.464 nan 8.150 nan 0.000 0.444 193 F N 1.417 121.369 119.950 0.003 0.000 2.250 193 F HA -0.077 4.451 4.527 0.001 0.000 0.301 193 F C 2.134 177.896 175.800 -0.063 0.000 1.077 193 F CA 1.325 59.353 58.000 0.047 0.000 1.348 193 F CB -0.182 38.939 39.000 0.202 0.000 1.040 193 F HN 0.218 nan 8.300 nan 0.000 0.509 194 G N -0.897 107.854 108.800 -0.081 0.000 2.494 194 G HA2 -0.218 3.743 3.960 0.002 0.000 0.216 194 G HA3 -0.218 3.743 3.960 0.002 0.000 0.216 194 G C 1.379 176.203 174.900 -0.126 0.000 1.140 194 G CA 0.635 45.635 45.100 -0.167 0.000 0.801 194 G HN 0.352 nan 8.290 nan 0.000 0.536 195 N N 0.199 118.812 118.700 -0.144 0.000 2.109 195 N HA -0.003 4.738 4.740 0.002 0.000 0.188 195 N C 2.140 177.664 175.510 0.025 0.000 1.034 195 N CA 0.814 53.810 53.050 -0.091 0.000 0.846 195 N CB -0.238 38.166 38.487 -0.138 0.000 1.010 195 N HN 0.210 nan 8.380 nan 0.000 0.425 196 L N 0.231 121.465 121.223 0.019 0.000 2.089 196 L HA -0.212 4.128 4.340 0.002 0.000 0.213 196 L C 1.988 179.020 176.870 0.269 0.000 1.079 196 L CA 1.900 56.835 54.840 0.159 0.000 0.758 196 L CB -0.431 41.685 42.059 0.095 0.000 0.891 196 L HN 0.230 nan 8.230 nan 0.000 0.433 197 A N -0.421 122.407 122.820 0.014 0.000 1.930 197 A HA -0.234 4.087 4.320 0.002 0.000 0.217 197 A C 2.451 180.080 177.584 0.074 0.000 1.175 197 A CA 1.777 53.809 52.037 -0.007 0.000 0.627 197 A CB -0.565 18.372 19.000 -0.106 0.000 0.815 197 A HN 0.525 nan 8.150 nan 0.000 0.443 198 R N -2.252 118.288 120.500 0.067 0.000 2.153 198 R HA -0.110 4.231 4.340 0.002 0.000 0.218 198 R C 1.877 178.227 176.300 0.084 0.000 1.072 198 R CA 1.061 57.192 56.100 0.052 0.000 0.990 198 R CB -0.269 30.051 30.300 0.033 0.000 0.889 198 R HN 0.741 nan 8.270 nan 0.000 0.452 199 W N 0.211 121.490 121.300 -0.035 0.000 2.402 199 W HA -0.101 4.560 4.660 0.002 0.000 0.286 199 W C 1.034 177.501 176.519 -0.087 0.000 1.221 199 W CA 1.130 58.438 57.345 -0.062 0.000 1.257 199 W CB -0.315 29.077 29.460 -0.114 0.000 1.120 199 W HN -0.034 nan 8.180 nan 0.000 0.551 200 F N 0.968 120.788 119.950 -0.216 0.000 2.039 200 F HA -0.165 4.363 4.527 0.001 0.000 0.294 200 F C 2.454 177.850 175.800 -0.673 0.000 1.130 200 F CA 2.398 60.041 58.000 -0.595 0.000 1.189 200 F CB -1.203 37.570 39.000 -0.377 0.000 0.983 200 F HN -0.164 nan 8.300 nan 0.000 0.471 201 D N -0.057 120.243 120.400 -0.167 0.000 2.191 201 D HA -0.269 4.372 4.640 0.002 0.000 0.195 201 D C 2.058 178.204 176.300 -0.256 0.000 1.003 201 D CA 1.512 55.394 54.000 -0.198 0.000 0.867 201 D CB -0.175 40.563 40.800 -0.102 0.000 0.926 201 D HN 0.246 nan 8.370 nan 0.000 0.450 202 A N 0.869 123.540 122.820 -0.248 0.000 1.834 202 A HA -0.167 4.154 4.320 0.002 0.000 0.216 202 A C 2.305 179.761 177.584 -0.213 0.000 1.203 202 A CA 1.986 53.908 52.037 -0.192 0.000 0.621 202 A CB -1.617 17.304 19.000 -0.131 0.000 0.841 202 A HN 0.713 nan 8.150 nan 0.000 0.446 203 W N 0.136 121.150 121.300 -0.477 0.000 2.519 203 W HA 0.034 4.695 4.660 0.001 0.000 0.266 203 W C 1.326 177.752 176.519 -0.155 0.000 1.253 203 W CA 1.163 58.292 57.345 -0.359 0.000 1.274 203 W CB -0.995 28.039 29.460 -0.711 0.000 1.114 203 W HN 0.125 nan 8.180 nan 0.000 0.596 204 V N 2.272 121.510 119.914 -1.126 0.000 2.255 204 V HA -0.353 3.768 4.120 0.002 0.000 0.247 204 V C 2.868 178.784 176.094 -0.297 0.000 1.051 204 V CA 3.130 64.864 62.300 -0.943 0.000 1.018 204 V CB -1.567 29.771 31.823 -0.808 0.000 0.641 204 V HN 0.397 nan 8.190 nan 0.000 0.445 205 T N -1.408 113.014 114.554 -0.221 0.000 2.833 205 T HA -0.274 4.077 4.350 0.002 0.000 0.269 205 T C 1.896 176.583 174.700 -0.021 0.000 1.054 205 T CA 2.162 64.201 62.100 -0.102 0.000 1.135 205 T CB -0.112 68.703 68.868 -0.089 0.000 0.869 205 T HN 0.581 nan 8.240 nan 0.000 0.466 206 Q N -1.139 118.692 119.800 0.050 0.000 2.016 206 Q HA -0.119 4.221 4.340 0.002 0.000 0.200 206 Q C 2.097 178.197 176.000 0.167 0.000 0.978 206 Q CA 1.617 57.503 55.803 0.139 0.000 0.833 206 Q CB -0.387 28.509 28.738 0.263 0.000 0.895 206 Q HN 0.794 nan 8.270 nan 0.000 0.427 207 Y N 0.444 120.874 120.300 0.217 0.000 2.315 207 Y HA -0.209 4.342 4.550 0.001 0.000 0.288 207 Y C 1.916 177.879 175.900 0.106 0.000 1.154 207 Y CA 1.390 59.612 58.100 0.203 0.000 1.229 207 Y CB -0.280 38.448 38.460 0.447 0.000 0.980 207 Y HN 0.236 nan 8.280 nan 0.000 0.540 208 A N 0.094 122.852 122.820 -0.102 0.000 2.019 208 A HA -0.188 4.133 4.320 0.002 0.000 0.219 208 A C 2.008 179.485 177.584 -0.179 0.000 1.164 208 A CA 1.929 53.857 52.037 -0.182 0.000 0.644 208 A CB -0.516 18.425 19.000 -0.099 0.000 0.805 208 A HN 0.681 nan 8.150 nan 0.000 0.449 209 E N -0.452 119.672 120.200 -0.127 0.000 2.042 209 E HA 0.005 4.356 4.350 0.002 0.000 0.189 209 E C 1.834 178.354 176.600 -0.134 0.000 0.974 209 E CA 0.712 57.054 56.400 -0.098 0.000 0.806 209 E CB -0.228 29.440 29.700 -0.052 0.000 0.769 209 E HN 0.615 nan 8.360 nan 0.000 0.451 210 I N 1.494 121.962 120.570 -0.170 0.000 2.236 210 I HA -0.345 3.826 4.170 0.002 0.000 0.249 210 I C 2.678 178.671 176.117 -0.207 0.000 1.102 210 I CA 1.241 62.424 61.300 -0.195 0.000 1.365 210 I CB -0.395 37.470 38.000 -0.226 0.000 1.051 210 I HN 0.294 nan 8.210 nan 0.000 0.420 211 H N 1.141 119.992 119.070 -0.365 0.000 2.260 211 H HA -0.170 4.387 4.556 0.001 0.000 0.304 211 H C 2.057 177.251 175.328 -0.223 0.000 1.059 211 H CA 1.878 57.781 56.048 -0.241 0.000 1.305 211 H CB -0.258 29.315 29.762 -0.316 0.000 1.388 211 H HN 0.290 nan 8.280 nan 0.000 0.496 212 E N 0.113 120.420 120.200 0.178 0.000 2.171 212 E HA -0.136 4.215 4.350 0.002 0.000 0.197 212 E C 2.153 178.721 176.600 -0.053 0.000 0.997 212 E CA 1.010 57.470 56.400 0.101 0.000 0.810 212 E CB -0.294 29.418 29.700 0.020 0.000 0.738 212 E HN 0.633 nan 8.360 nan 0.000 0.467 213 G N 0.739 109.469 108.800 -0.116 0.000 2.434 213 G HA2 -0.204 3.757 3.960 0.002 0.000 0.214 213 G HA3 -0.204 3.757 3.960 0.002 0.000 0.214 213 G C 0.881 175.657 174.900 -0.207 0.000 1.202 213 G CA 0.399 45.415 45.100 -0.140 0.000 0.788 213 G HN 0.211 nan 8.290 nan 0.000 0.539 217 E N -0.310 119.893 120.200 0.005 0.000 2.047 217 E HA -0.140 4.211 4.350 0.002 0.000 0.191 217 E C 1.549 178.277 176.600 0.212 0.000 0.987 217 E CA 1.853 58.299 56.400 0.077 0.000 0.799 217 E CB -0.200 29.508 29.700 0.015 0.000 0.752 217 E HN 0.658 nan 8.360 nan 0.000 0.449 218 W N 1.658 122.903 121.300 -0.091 0.000 2.335 218 W HA -0.127 4.534 4.660 0.003 0.000 0.311 218 W C 1.664 177.980 176.519 -0.338 0.000 1.213 218 W CA 1.580 58.776 57.345 -0.247 0.000 1.274 218 W CB -0.578 28.734 29.460 -0.247 0.000 1.148 218 W HN 0.084 nan 8.180 nan 0.000 0.498 219 K N 0.005 120.409 120.400 0.007 0.000 2.281 219 K HA -0.197 4.124 4.320 0.002 0.000 0.203 219 K C 1.869 178.444 176.600 -0.042 0.000 1.046 219 K CA 1.502 57.730 56.287 -0.097 0.000 0.938 219 K CB -0.239 32.219 32.500 -0.070 0.000 0.737 219 K HN 0.153 nan 8.250 nan 0.000 0.458 220 K N -0.001 120.436 120.400 0.062 0.000 2.283 220 K HA -0.157 4.164 4.320 0.002 0.000 0.202 220 K C 1.097 177.822 176.600 0.208 0.000 1.048 220 K CA 1.319 57.686 56.287 0.133 0.000 0.948 220 K CB 0.063 32.673 32.500 0.183 0.000 0.742 220 K HN 0.419 nan 8.250 nan 0.000 0.458 221 Y N -2.836 117.509 120.300 0.076 0.000 2.728 221 Y HA 0.432 4.984 4.550 0.002 0.000 0.256 221 Y C -0.176 175.771 175.900 0.079 0.000 1.112 221 Y CA -1.016 57.126 58.100 0.070 0.000 1.240 221 Y CB 0.365 38.870 38.460 0.074 0.000 1.337 221 Y HN -0.198 nan 8.280 nan 0.000 0.559 222 S N 0.262 115.790 115.700 -0.286 0.000 2.547 222 S HA 0.778 5.249 4.470 0.002 0.000 0.281 222 S C 0.602 175.054 174.600 -0.247 0.000 1.118 222 S CA 0.011 58.048 58.200 -0.271 0.000 0.947 222 S CB 1.518 64.466 63.200 -0.420 0.000 1.053 222 S HN 0.506 nan 8.310 nan 0.000 0.482 223 A N 3.150 125.868 122.820 -0.171 0.000 1.843 223 A HA 0.194 4.515 4.320 0.002 0.000 0.213 223 A C 0.478 177.937 177.584 -0.208 0.000 1.202 223 A CA 0.864 52.809 52.037 -0.153 0.000 0.607 223 A CB -0.571 18.372 19.000 -0.094 0.000 0.847 223 A HN 0.752 nan 8.150 nan 0.000 0.445 224 D N 0.358 120.632 120.400 -0.210 0.000 2.498 224 D HA 0.255 4.896 4.640 0.002 0.000 0.229 224 D C 0.775 176.829 176.300 -0.410 0.000 1.188 224 D CA 0.145 54.003 54.000 -0.236 0.000 1.028 224 D CB 1.159 41.864 40.800 -0.159 0.000 1.087 224 D HN 0.062 nan 8.370 nan 0.000 0.510 225 V N 2.177 121.805 119.914 -0.475 0.000 2.581 225 V HA -0.092 4.029 4.120 0.002 0.000 0.240 225 V C 1.610 177.400 176.094 -0.508 0.000 1.054 225 V CA 0.992 62.850 62.300 -0.737 0.000 1.076 225 V CB 0.214 31.653 31.823 -0.640 0.000 0.748 225 V HN 0.130 nan 8.190 nan 0.000 0.474 226 E N 0.949 120.970 120.200 -0.299 0.000 2.265 226 E HA -0.053 4.298 4.350 0.002 0.000 0.196 226 E C 2.028 178.529 176.600 -0.165 0.000 0.996 226 E CA 1.389 57.677 56.400 -0.187 0.000 0.832 226 E CB -0.525 29.102 29.700 -0.122 0.000 0.756 226 E HN 0.727 nan 8.360 nan 0.000 0.491 227 A N 0.936 123.640 122.820 -0.193 0.000 1.832 227 A HA -0.144 4.177 4.320 0.002 0.000 0.214 227 A C 1.835 179.336 177.584 -0.138 0.000 1.204 227 A CA 1.287 53.242 52.037 -0.137 0.000 0.606 227 A CB -0.266 18.658 19.000 -0.127 0.000 0.849 227 A HN 0.073 nan 8.150 nan 0.000 0.445 228 K N -0.470 119.807 120.400 -0.205 0.000 2.515 228 K HA -0.025 4.296 4.320 0.002 0.000 0.196 228 K C 1.407 177.973 176.600 -0.056 0.000 1.038 228 K CA 1.221 57.444 56.287 -0.107 0.000 0.967 228 K CB -0.143 32.314 32.500 -0.072 0.000 0.780 228 K HN 0.475 nan 8.250 nan 0.000 0.483 229 T N 0.085 114.556 114.554 -0.139 0.000 3.010 229 T HA 0.045 4.396 4.350 0.002 0.000 0.252 229 T C 1.648 176.298 174.700 -0.083 0.000 1.047 229 T CA 0.221 62.282 62.100 -0.064 0.000 1.140 229 T CB 0.142 68.958 68.868 -0.087 0.000 0.885 229 T HN 0.180 nan 8.240 nan 0.000 0.464 230 R N 1.180 121.626 120.500 -0.089 0.000 2.096 230 R HA -0.093 4.248 4.340 0.002 0.000 0.240 230 R C -0.622 175.519 176.300 -0.265 0.000 1.139 230 R CA 1.749 57.803 56.100 -0.075 0.000 0.952 230 R CB -1.350 28.950 30.300 -0.000 0.000 0.854 230 R HN 0.369 nan 8.270 nan 0.000 0.436 231 P HA -0.114 nan 4.420 nan 0.000 0.229 231 P C -0.200 176.841 177.300 -0.431 0.000 1.150 231 P CA 1.153 63.732 63.100 -0.868 0.000 0.765 231 P CB -0.016 31.438 31.700 -0.410 0.000 0.783 232 L N 0.705 121.791 121.223 -0.228 0.000 2.280 232 L HA 0.363 4.703 4.340 0.002 0.000 0.287 232 L C 1.051 177.870 176.870 -0.086 0.000 1.023 232 L CA -0.959 53.791 54.840 -0.150 0.000 0.819 232 L CB 1.310 43.228 42.059 -0.235 0.000 1.212 232 L HN -0.330 nan 8.230 nan 0.000 0.420 233 R N 3.140 123.639 120.500 -0.002 0.000 4.045 233 R HA 0.097 4.438 4.340 0.002 0.000 0.174 233 R C -0.543 175.788 176.300 0.053 0.000 1.805 233 R CA -0.337 55.802 56.100 0.065 0.000 1.368 233 R CB -0.574 29.790 30.300 0.106 0.000 1.362 233 R HN 0.384 nan 8.270 nan 0.000 0.777 234 L N 0.638 121.875 121.223 0.023 0.000 2.477 234 L HA 0.105 4.445 4.340 0.002 0.000 0.272 234 L C 1.508 178.450 176.870 0.121 0.000 1.157 234 L CA 1.142 56.031 54.840 0.082 0.000 0.889 234 L CB 0.774 42.886 42.059 0.089 0.000 1.158 234 L HN 0.805 nan 8.230 nan 0.000 0.473 235 G N 2.059 110.951 108.800 0.152 0.000 2.159 235 G HA2 0.036 3.997 3.960 0.002 0.000 0.256 235 G HA3 0.036 3.997 3.960 0.002 0.000 0.256 235 G C 0.761 175.679 174.900 0.031 0.000 0.977 235 G CA 0.209 45.358 45.100 0.083 0.000 0.652 235 G HN 1.548 nan 8.290 nan 0.000 0.531 236 G N -0.910 107.929 108.800 0.064 0.000 2.568 236 G HA2 0.166 4.127 3.960 0.002 0.000 0.222 236 G HA3 0.166 4.127 3.960 0.002 0.000 0.222 236 G C 0.458 175.407 174.900 0.081 0.000 1.321 236 G CA 0.641 45.787 45.100 0.077 0.000 0.893 236 G HN 1.765 nan 8.290 nan 0.000 0.569 237 F N 0.598 120.567 119.950 0.033 0.000 2.795 237 F HA 0.474 5.001 4.527 0.001 0.000 0.303 237 F C 1.045 176.857 175.800 0.020 0.000 1.186 237 F CA 0.812 58.828 58.000 0.026 0.000 1.415 237 F CB 0.014 39.017 39.000 0.004 0.000 1.106 237 F HN 0.478 nan 8.300 nan 0.000 0.558 238 D N -2.365 117.765 120.400 -0.450 0.000 2.825 238 D HA 0.132 4.773 4.640 0.002 0.000 0.294 238 D C 1.138 177.307 176.300 -0.219 0.000 1.651 238 D CA -0.082 53.689 54.000 -0.381 0.000 0.847 238 D CB -0.579 39.820 40.800 -0.668 0.000 1.389 238 D HN 0.261 nan 8.370 nan 0.000 0.426 239 G N 0.615 109.336 108.800 -0.131 0.000 2.258 239 G HA2 -0.347 3.614 3.960 0.002 0.000 0.274 239 G HA3 -0.347 3.614 3.960 0.002 0.000 0.274 239 G C 0.708 175.570 174.900 -0.064 0.000 1.021 239 G CA 0.658 45.726 45.100 -0.055 0.000 0.798 239 G HN 0.347 nan 8.290 nan 0.000 0.507 240 E N -0.150 119.989 120.200 -0.102 0.000 2.472 240 E HA 0.363 4.714 4.350 0.002 0.000 0.196 240 E C 1.682 178.279 176.600 -0.004 0.000 1.033 240 E CA 0.975 57.351 56.400 -0.040 0.000 0.886 240 E CB 0.267 29.957 29.700 -0.016 0.000 0.944 240 E HN 1.676 nan 8.360 nan 0.000 0.492 241 G N 1.473 110.273 108.800 0.001 0.000 2.760 241 G HA2 -0.266 3.695 3.960 0.002 0.000 0.246 241 G HA3 -0.266 3.695 3.960 0.002 0.000 0.246 241 G C -0.575 174.362 174.900 0.062 0.000 1.359 241 G CA -0.372 44.753 45.100 0.042 0.000 0.861 241 G HN 0.164 nan 8.290 nan 0.000 0.541 242 L N 0.635 121.902 121.223 0.073 0.000 2.540 242 L HA 0.509 4.850 4.340 0.002 0.000 0.276 242 L C 1.099 178.066 176.870 0.162 0.000 1.212 242 L CA 0.710 55.625 54.840 0.124 0.000 0.893 242 L CB 0.439 42.558 42.059 0.100 0.000 1.138 242 L HN 0.777 nan 8.230 nan 0.000 0.491 243 R N 4.192 124.819 120.500 0.212 0.000 2.445 243 R HA 0.236 4.577 4.340 0.002 0.000 0.308 243 R C -1.604 174.805 176.300 0.181 0.000 0.961 243 R CA -0.772 55.435 56.100 0.178 0.000 0.862 243 R CB 0.879 31.268 30.300 0.148 0.000 1.144 243 R HN 0.614 nan 8.270 nan 0.000 0.447 244 Y N 5.083 125.317 120.300 -0.110 0.000 2.350 244 Y HA 0.192 4.743 4.550 0.001 0.000 0.340 244 Y C 0.013 175.732 175.900 -0.301 0.000 1.006 244 Y CA -0.724 57.127 58.100 -0.415 0.000 1.166 244 Y CB 1.155 39.379 38.460 -0.393 0.000 1.168 244 Y HN 0.695 nan 8.280 nan 0.000 0.502 245 L N 4.846 125.790 121.223 -0.465 0.000 2.567 245 L HA 0.366 4.707 4.340 0.002 0.000 0.225 245 L C 1.120 177.625 176.870 -0.607 0.000 1.119 245 L CA 1.023 55.606 54.840 -0.429 0.000 0.871 245 L CB -0.540 41.356 42.059 -0.272 0.000 1.036 245 L HN 0.988 nan 8.230 nan 0.000 0.459 246 G N -1.635 106.440 108.800 -1.209 0.000 2.362 246 G HA2 -0.076 3.885 3.960 0.002 0.000 0.517 246 G HA3 -0.076 3.885 3.960 0.002 0.000 0.517 246 G C -1.280 173.435 174.900 -0.308 0.000 1.256 246 G CA -0.334 44.270 45.100 -0.827 0.000 1.027 246 G HN 0.103 nan 8.290 nan 0.000 0.491 247 Y N -2.093 118.100 120.300 -0.179 0.000 2.662 247 Y HA 0.898 5.449 4.550 0.002 0.000 0.335 247 Y C 0.044 175.940 175.900 -0.007 0.000 1.066 247 Y CA -1.079 57.032 58.100 0.018 0.000 1.116 247 Y CB 1.770 40.307 38.460 0.127 0.000 1.308 247 Y HN 1.264 nan 8.280 nan 0.000 0.502 248 T N 1.189 115.787 114.554 0.074 0.000 3.143 248 T HA 0.415 4.766 4.350 0.002 0.000 0.312 248 T C -0.991 173.771 174.700 0.103 0.000 0.986 248 T CA -0.338 61.763 62.100 0.001 0.000 1.024 248 T CB 0.078 68.993 68.868 0.079 0.000 1.030 248 T HN 1.156 nan 8.240 nan 0.000 0.448 249 T N 3.961 118.578 114.554 0.104 0.000 2.910 249 T HA 0.708 5.059 4.350 0.002 0.000 0.293 249 T C 0.336 175.202 174.700 0.278 0.000 1.015 249 T CA -0.699 61.497 62.100 0.160 0.000 1.094 249 T CB 0.579 69.527 68.868 0.133 0.000 0.968 249 T HN 0.558 nan 8.240 nan 0.000 0.521 269 R N 0.511 120.944 120.500 -0.113 0.000 2.280 269 R HA 0.327 4.668 4.340 0.002 0.000 0.195 269 R C 0.367 176.277 176.300 -0.650 0.000 0.935 269 R CA 1.333 57.211 56.100 -0.369 0.000 1.033 269 R CB 0.039 30.071 30.300 -0.447 0.000 0.964 269 R HN 0.355 nan 8.270 nan 0.000 0.489 270 F N -0.510 119.352 119.950 -0.147 0.000 2.767 270 F HA 0.415 4.943 4.527 0.002 0.000 0.323 270 F C 1.826 177.550 175.800 -0.126 0.000 1.091 270 F CA -0.673 57.123 58.000 -0.340 0.000 1.192 270 F CB 0.024 38.653 39.000 -0.618 0.000 1.056 270 F HN -0.070 nan 8.300 nan 0.000 0.571 271 R N 1.062 121.674 120.500 0.186 0.000 2.191 271 R HA -0.244 4.097 4.340 0.002 0.000 0.248 271 R C 2.267 178.685 176.300 0.198 0.000 1.127 271 R CA 2.330 58.565 56.100 0.226 0.000 0.943 271 R CB -1.053 29.315 30.300 0.114 0.000 0.891 271 R HN 0.397 nan 8.270 nan 0.000 0.439 272 G N 0.115 108.971 108.800 0.094 0.000 2.511 272 G HA2 -0.285 3.676 3.960 0.002 0.000 0.216 272 G HA3 -0.285 3.676 3.960 0.002 0.000 0.216 272 G C 1.458 176.428 174.900 0.116 0.000 1.218 272 G CA 1.038 46.190 45.100 0.086 0.000 0.788 272 G HN 0.382 nan 8.290 nan 0.000 0.560 273 R N -0.867 119.682 120.500 0.081 0.000 2.139 273 R HA -0.060 4.281 4.340 0.002 0.000 0.243 273 R C 2.364 178.828 176.300 0.274 0.000 1.145 273 R CA 1.137 57.336 56.100 0.165 0.000 0.976 273 R CB -0.438 29.924 30.300 0.103 0.000 0.866 273 R HN 0.347 nan 8.270 nan 0.000 0.449 274 F N 0.595 120.694 119.950 0.248 0.000 2.031 274 F HA -0.171 4.357 4.527 0.002 0.000 0.295 274 F C 2.601 178.287 175.800 -0.191 0.000 1.133 274 F CA 1.402 59.396 58.000 -0.009 0.000 1.188 274 F CB -1.069 37.844 39.000 -0.144 0.000 0.974 274 F HN 0.028 nan 8.300 nan 0.000 0.473 275 A N -0.213 122.685 122.820 0.131 0.000 2.032 275 A HA -0.139 4.182 4.320 0.002 0.000 0.221 275 A C 2.354 180.008 177.584 0.117 0.000 1.165 275 A CA 1.879 53.978 52.037 0.104 0.000 0.645 275 A CB -1.345 17.826 19.000 0.284 0.000 0.807 275 A HN 0.373 nan 8.150 nan 0.000 0.453 276 A N -0.667 122.238 122.820 0.143 0.000 1.898 276 A HA -0.096 4.225 4.320 0.002 0.000 0.216 276 A C 1.985 179.655 177.584 0.145 0.000 1.181 276 A CA 1.962 54.080 52.037 0.136 0.000 0.620 276 A CB -0.352 18.732 19.000 0.140 0.000 0.819 276 A HN 0.490 nan 8.150 nan 0.000 0.442 277 E N -0.258 120.056 120.200 0.189 0.000 2.158 277 E HA 0.131 4.482 4.350 0.002 0.000 0.191 277 E C 1.999 178.764 176.600 0.275 0.000 0.982 277 E CA 1.015 57.550 56.400 0.225 0.000 0.823 277 E CB -0.317 29.568 29.700 0.308 0.000 0.766 277 E HN 0.471 nan 8.360 nan 0.000 0.468 278 A N 0.813 123.808 122.820 0.292 0.000 1.933 278 A HA -0.172 4.149 4.320 0.002 0.000 0.218 278 A C 2.094 179.834 177.584 0.261 0.000 1.175 278 A CA 1.434 53.650 52.037 0.299 0.000 0.628 278 A CB -0.436 18.511 19.000 -0.089 0.000 0.814 278 A HN 0.149 nan 8.150 nan 0.000 0.444 279 E N -0.017 120.287 120.200 0.173 0.000 2.047 279 E HA -0.152 4.199 4.350 0.002 0.000 0.191 279 E C 2.188 178.848 176.600 0.101 0.000 0.987 279 E CA 0.837 57.319 56.400 0.137 0.000 0.799 279 E CB -0.282 29.480 29.700 0.105 0.000 0.752 279 E HN 0.581 nan 8.360 nan 0.000 0.449 280 R N 0.084 120.632 120.500 0.080 0.000 2.170 280 R HA -0.116 4.225 4.340 0.002 0.000 0.242 280 R C 2.413 178.703 176.300 -0.016 0.000 1.145 280 R CA 0.982 57.102 56.100 0.033 0.000 0.984 280 R CB -0.160 30.161 30.300 0.035 0.000 0.869 280 R HN 0.219 nan 8.270 nan 0.000 0.455 281 I N -1.039 119.508 120.570 -0.039 0.000 2.235 281 I HA -0.224 3.946 4.170 0.002 0.000 0.241 281 I C 2.311 178.348 176.117 -0.134 0.000 1.085 281 I CA 0.907 62.075 61.300 -0.220 0.000 1.378 281 I CB -0.382 37.310 38.000 -0.513 0.000 1.076 281 I HN 0.107 nan 8.210 nan 0.000 0.415 282 S N 0.994 116.760 115.700 0.109 0.000 2.484 282 S HA -0.191 4.280 4.470 0.002 0.000 0.250 282 S C 1.571 176.196 174.600 0.040 0.000 0.995 282 S CA 1.701 60.008 58.200 0.179 0.000 0.967 282 S CB -0.406 62.905 63.200 0.184 0.000 0.752 282 S HN 0.402 nan 8.310 nan 0.000 0.517 283 N N 0.849 119.547 118.700 -0.004 0.000 2.414 283 N HA 0.037 4.778 4.740 0.002 0.000 0.189 283 N C 1.969 177.443 175.510 -0.060 0.000 1.039 283 N CA 1.439 54.474 53.050 -0.026 0.000 0.889 283 N CB -1.143 37.333 38.487 -0.019 0.000 1.085 283 N HN 0.538 nan 8.380 nan 0.000 0.442 284 S N 0.981 116.632 115.700 -0.082 0.000 2.441 284 S HA -0.098 4.373 4.470 0.002 0.000 0.242 284 S C 1.328 175.846 174.600 -0.137 0.000 1.018 284 S CA 0.752 58.884 58.200 -0.114 0.000 0.988 284 S CB -0.591 62.530 63.200 -0.132 0.000 0.778 284 S HN 0.142 nan 8.310 nan 0.000 0.498 285 L N 1.152 122.303 121.223 -0.120 0.000 3.011 285 L HA 0.352 4.693 4.340 0.002 0.000 0.185 285 L C 1.321 178.153 176.870 -0.064 0.000 1.457 285 L CA -0.411 54.369 54.840 -0.099 0.000 1.482 285 L CB -0.070 41.948 42.059 -0.068 0.000 2.432 285 L HN 0.315 nan 8.230 nan 0.000 0.546 286 S N -0.543 115.141 115.700 -0.027 0.000 2.596 286 S HA 0.034 4.505 4.470 0.002 0.000 0.260 286 S C 0.566 175.125 174.600 -0.068 0.000 1.336 286 S CA -0.287 57.891 58.200 -0.037 0.000 0.993 286 S CB 0.610 63.820 63.200 0.017 0.000 0.923 286 S HN 0.650 nan 8.310 nan 0.000 0.567 287 K N -0.492 119.810 120.400 -0.163 0.000 2.365 287 K HA 0.037 4.358 4.320 0.002 0.000 0.197 287 K C 1.015 177.467 176.600 -0.247 0.000 1.042 287 K CA 0.718 56.870 56.287 -0.224 0.000 0.987 287 K CB -0.329 31.989 32.500 -0.302 0.000 0.779 287 K HN 0.696 nan 8.250 nan 0.000 0.484 288 H N 1.069 120.135 119.070 -0.007 0.000 2.539 288 H HA 0.206 4.763 4.556 0.002 0.000 0.267 288 H C 0.013 175.343 175.328 0.003 0.000 0.982 288 H CA 0.040 56.087 56.048 -0.001 0.000 1.146 288 H CB 0.263 30.024 29.762 -0.001 0.000 1.382 288 H HN 0.106 nan 8.280 nan 0.000 0.577 289 S N 2.409 118.157 115.700 0.080 0.000 2.572 289 S HA 0.041 4.512 4.470 0.002 0.000 0.279 289 S C 0.875 175.490 174.600 0.025 0.000 1.341 289 S CA -0.483 57.758 58.200 0.067 0.000 1.043 289 S CB 0.571 63.830 63.200 0.098 0.000 0.887 289 S HN 0.569 nan 8.310 nan 0.000 0.516 290 N N 0.155 118.829 118.700 -0.043 0.000 2.410 290 N HA 0.133 4.874 4.740 0.002 0.000 0.287 290 N C -0.229 175.196 175.510 -0.142 0.000 1.044 290 N CA -0.603 52.409 53.050 -0.063 0.000 0.881 290 N CB 1.812 40.273 38.487 -0.043 0.000 1.405 290 N HN 0.482 nan 8.380 nan 0.000 0.490 291 S N 1.011 116.682 115.700 -0.048 0.000 2.851 291 S HA -0.044 4.427 4.470 0.002 0.000 0.227 291 S C 0.772 175.384 174.600 0.020 0.000 0.958 291 S CA -0.117 58.067 58.200 -0.027 0.000 0.990 291 S CB -1.235 62.033 63.200 0.113 0.000 0.790 291 S HN 0.729 nan 8.310 nan 0.000 0.509 292 T N 0.001 114.512 114.554 -0.071 0.000 2.734 292 T HA 0.239 4.590 4.350 0.002 0.000 0.314 292 T C 0.107 174.696 174.700 -0.184 0.000 1.057 292 T CA -0.693 61.363 62.100 -0.073 0.000 1.047 292 T CB 0.450 69.260 68.868 -0.095 0.000 0.991 292 T HN 0.416 nan 8.240 nan 0.000 0.540 293 L N 3.074 124.129 121.223 -0.281 0.000 2.360 293 L HA 0.213 4.554 4.340 0.002 0.000 0.265 293 L C 0.947 177.612 176.870 -0.341 0.000 1.066 293 L CA -1.056 53.423 54.840 -0.602 0.000 0.929 293 L CB 0.019 41.697 42.059 -0.636 0.000 1.306 293 L HN 0.617 nan 8.230 nan 0.000 0.434 294 L N 3.572 124.628 121.223 -0.278 0.000 2.369 294 L HA -0.060 4.281 4.340 0.002 0.000 0.220 294 L C 1.163 177.976 176.870 -0.096 0.000 1.119 294 L CA 1.557 56.311 54.840 -0.143 0.000 0.780 294 L CB -2.363 39.636 42.059 -0.098 0.000 0.906 294 L HN 0.829 nan 8.230 nan 0.000 0.442 295 G N -2.303 106.426 108.800 -0.118 0.000 2.362 295 G HA2 0.175 4.136 3.960 0.002 0.000 0.288 295 G HA3 0.175 4.136 3.960 0.002 0.000 0.288 295 G C -1.656 173.269 174.900 0.042 0.000 1.305 295 G CA -0.524 44.555 45.100 -0.035 0.000 0.910 295 G HN 0.245 nan 8.290 nan 0.000 0.518 296 H N -1.383 117.669 119.070 -0.029 0.000 2.782 296 H HA 0.707 5.264 4.556 0.002 0.000 0.347 296 H C -1.222 174.136 175.328 0.049 0.000 1.038 296 H CA -0.233 55.820 56.048 0.008 0.000 1.255 296 H CB 1.877 31.645 29.762 0.010 0.000 1.623 296 H HN 1.104 nan 8.280 nan 0.000 0.525 297 V N 7.747 127.433 119.914 -0.379 0.000 2.495 297 V HA 0.631 4.752 4.120 0.002 0.000 0.298 297 V C -2.377 173.538 176.094 -0.299 0.000 1.031 297 V CA -2.005 60.174 62.300 -0.202 0.000 0.871 297 V CB 1.775 33.624 31.823 0.044 0.000 0.988 297 V HN 0.840 nan 8.190 nan 0.000 0.432 334 Y N -2.185 118.115 120.300 -0.000 0.000 2.498 334 Y HA 0.391 4.942 4.550 0.002 0.000 0.298 334 Y C 1.797 177.697 175.900 -0.000 0.000 0.994 334 Y CA 0.928 59.026 58.100 -0.003 0.000 0.958 334 Y CB -0.557 37.900 38.460 -0.006 0.000 1.402 334 Y HN 0.323 nan 8.280 nan 0.000 0.581 335 A N 1.820 124.533 122.820 -0.178 0.000 1.927 335 A HA -0.222 4.099 4.320 0.002 0.000 0.220 335 A C 1.632 179.074 177.584 -0.237 0.000 1.185 335 A CA 2.187 54.077 52.037 -0.245 0.000 0.639 335 A CB -0.773 18.187 19.000 -0.067 0.000 0.820 335 A HN 0.602 nan 8.150 nan 0.000 0.451 336 E N -0.931 119.190 120.200 -0.132 0.000 2.482 336 E HA -0.070 4.281 4.350 0.002 0.000 0.200 336 E C 0.719 177.251 176.600 -0.113 0.000 1.147 336 E CA 1.080 57.424 56.400 -0.093 0.000 0.912 336 E CB -0.038 29.640 29.700 -0.037 0.000 0.938 336 E HN 0.533 nan 8.360 nan 0.000 0.519 337 K N -0.119 120.146 120.400 -0.225 0.000 2.585 337 K HA 0.351 4.672 4.320 0.002 0.000 0.210 337 K C 1.404 177.834 176.600 -0.284 0.000 1.504 337 K CA -0.039 56.132 56.287 -0.192 0.000 1.029 337 K CB 0.457 32.904 32.500 -0.088 0.000 1.332 337 K HN 0.149 nan 8.250 nan 0.000 0.569 338 I N -0.024 120.233 120.570 -0.521 0.000 3.339 338 I HA 0.030 4.201 4.170 0.002 0.000 0.285 338 I C 0.890 176.861 176.117 -0.243 0.000 1.201 338 I CA 0.361 61.422 61.300 -0.397 0.000 1.434 338 I CB 0.336 37.966 38.000 -0.618 0.000 1.152 338 I HN 0.097 nan 8.210 nan 0.000 0.443 339 N N 1.089 119.632 118.700 -0.261 0.000 2.309 339 N HA -0.136 4.605 4.740 0.002 0.000 0.182 339 N C 1.920 177.273 175.510 -0.262 0.000 1.018 339 N CA 1.617 54.508 53.050 -0.266 0.000 0.876 339 N CB -0.033 38.352 38.487 -0.169 0.000 0.972 339 N HN 0.427 nan 8.380 nan 0.000 0.434 340 S N 0.201 115.798 115.700 -0.171 0.000 2.383 340 S HA -0.092 4.379 4.470 0.002 0.000 0.229 340 S C 2.234 176.779 174.600 -0.091 0.000 1.030 340 S CA 1.172 59.304 58.200 -0.114 0.000 1.002 340 S CB -0.713 62.439 63.200 -0.080 0.000 0.829 340 S HN 0.054 nan 8.310 nan 0.000 0.467 341 V N 2.389 122.259 119.914 -0.073 0.000 2.379 341 V HA -0.033 4.088 4.120 0.002 0.000 0.245 341 V C 2.988 179.102 176.094 0.033 0.000 1.044 341 V CA 1.351 63.652 62.300 0.003 0.000 1.036 341 V CB -1.528 30.331 31.823 0.061 0.000 0.664 341 V HN 0.608 nan 8.190 nan 0.000 0.453 342 A N 0.504 123.282 122.820 -0.071 0.000 1.858 342 A HA -0.133 4.188 4.320 0.002 0.000 0.216 342 A C 2.475 179.952 177.584 -0.178 0.000 1.190 342 A CA 2.299 54.263 52.037 -0.122 0.000 0.617 342 A CB -1.016 17.646 19.000 -0.563 0.000 0.827 342 A HN 0.554 nan 8.150 nan 0.000 0.443 343 A N 0.280 122.866 122.820 -0.390 0.000 1.873 343 A HA -0.275 4.046 4.320 0.002 0.000 0.218 343 A C 1.951 179.578 177.584 0.072 0.000 1.193 343 A CA 1.881 53.844 52.037 -0.123 0.000 0.629 343 A CB -1.080 17.855 19.000 -0.108 0.000 0.826 343 A HN 0.726 nan 8.150 nan 0.000 0.447 344 N N -0.325 118.395 118.700 0.034 0.000 2.149 344 N HA -0.137 4.604 4.740 0.002 0.000 0.188 344 N C 1.634 177.212 175.510 0.113 0.000 1.019 344 N CA 1.407 54.491 53.050 0.057 0.000 0.857 344 N CB -0.236 38.255 38.487 0.008 0.000 0.997 344 N HN 0.306 nan 8.380 nan 0.000 0.426 345 V N 0.576 120.592 119.914 0.170 0.000 2.358 345 V HA -0.243 3.878 4.120 0.002 0.000 0.246 345 V C 1.844 178.149 176.094 0.352 0.000 1.047 345 V CA 1.438 63.883 62.300 0.241 0.000 1.035 345 V CB -0.665 31.378 31.823 0.367 0.000 0.658 345 V HN 0.347 nan 8.190 nan 0.000 0.452 346 Y N 1.033 121.494 120.300 0.268 0.000 2.145 346 Y HA -0.253 4.298 4.550 0.001 0.000 0.286 346 Y C 2.610 178.621 175.900 0.185 0.000 1.145 346 Y CA 1.903 60.105 58.100 0.170 0.000 1.148 346 Y CB -0.037 38.429 38.460 0.011 0.000 0.981 346 Y HN 0.132 nan 8.280 nan 0.000 0.507 347 K N -0.037 120.601 120.400 0.396 0.000 2.103 347 K HA -0.227 4.094 4.320 0.002 0.000 0.207 347 K C 2.260 178.959 176.600 0.165 0.000 1.048 347 K CA 1.006 57.453 56.287 0.268 0.000 0.930 347 K CB -0.371 32.222 32.500 0.156 0.000 0.716 347 K HN 0.429 nan 8.250 nan 0.000 0.444 348 A N 1.669 124.560 122.820 0.119 0.000 1.835 348 A HA -0.156 4.165 4.320 0.002 0.000 0.215 348 A C 2.182 179.758 177.584 -0.013 0.000 1.199 348 A CA 1.286 53.350 52.037 0.044 0.000 0.615 348 A CB -0.801 18.212 19.000 0.021 0.000 0.838 348 A HN 0.157 nan 8.150 nan 0.000 0.444 349 L N -2.060 119.126 121.223 -0.062 0.000 2.042 349 L HA -0.102 4.239 4.340 0.002 0.000 0.210 349 L C 0.154 176.662 176.870 -0.603 0.000 1.076 349 L CA 0.807 55.439 54.840 -0.346 0.000 0.749 349 L CB -0.240 41.567 42.059 -0.420 0.000 0.893 349 L HN 0.371 nan 8.230 nan 0.000 0.432 350 F N 0.104 119.982 119.950 -0.120 0.000 2.363 350 F HA 0.285 4.812 4.527 0.001 0.000 0.366 350 F C -1.714 174.099 175.800 0.022 0.000 1.083 350 F CA -1.897 56.048 58.000 -0.091 0.000 1.176 350 F CB 0.499 39.395 39.000 -0.174 0.000 1.432 350 F HN -0.117 nan 8.300 nan 0.000 0.482 351 P HA 0.008 nan 4.420 nan 0.000 0.244 351 P C -0.116 177.247 177.300 0.106 0.000 1.632 351 P CA -0.086 63.078 63.100 0.107 0.000 0.944 351 P CB -0.218 31.517 31.700 0.057 0.000 1.569 352 N N 0.000 118.786 118.700 0.143 0.000 1.763 352 N HA 0.000 4.741 4.740 0.002 0.000 0.220 352 N CA 0.000 53.115 53.050 0.108 0.000 0.885 352 N CB 0.000 38.560 38.487 0.122 0.000 1.341 352 N HN 0.000 nan 8.380 nan 0.000 0.667