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_C 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 LRYLGYTTLE DATA SEQUENCE YVXXXXXXXX QLVGAFERFR GRFAAEAERI SNSLSKHSNS TLLGHVPHXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XAYAEKINSV AANVYKALFP DATA SEQUENCE NE 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 0.000 176.296 176.300 -0.006 0.000 0.893 2 R CA 0.000 56.017 56.100 -0.139 0.000 0.921 2 R CB 0.000 30.097 30.300 -0.338 0.000 0.687 3 T N -0.777 113.787 114.554 0.015 0.000 2.840 3 T HA 0.700 5.049 4.350 -0.000 0.000 0.287 3 T C 0.176 174.893 174.700 0.029 0.000 0.991 3 T CA -0.720 61.414 62.100 0.057 0.000 0.964 3 T CB 1.326 70.325 68.868 0.217 0.000 0.954 3 T HN 0.520 nan 8.240 nan 0.000 0.438 4 I N 1.788 122.284 120.570 -0.122 0.000 2.740 4 I HA 0.795 4.965 4.170 -0.000 0.000 0.303 4 I C -0.860 175.204 176.117 -0.088 0.000 1.044 4 I CA -0.622 60.596 61.300 -0.137 0.000 1.064 4 I CB 2.185 39.983 38.000 -0.336 0.000 1.249 4 I HN 0.804 nan 8.210 nan 0.000 0.433 5 S N 4.778 120.574 115.700 0.160 0.000 2.549 5 S HA 0.607 5.077 4.470 -0.000 0.000 0.280 5 S C -1.465 173.444 174.600 0.515 0.000 1.109 5 S CA -0.434 57.958 58.200 0.319 0.000 0.905 5 S CB 1.243 64.647 63.200 0.340 0.000 1.081 5 S HN 0.401 nan 8.310 nan 0.000 0.477 6 F N 3.791 123.879 119.950 0.230 0.000 2.307 6 F HA 0.476 5.003 4.527 -0.000 0.000 0.369 6 F C -0.268 175.739 175.800 0.346 0.000 1.076 6 F CA -1.068 57.104 58.000 0.286 0.000 1.149 6 F CB 0.386 39.515 39.000 0.215 0.000 1.410 6 F HN 0.549 nan 8.300 nan 0.000 0.481 7 F N 3.494 123.696 119.950 0.420 0.000 2.378 7 F HA 0.512 5.039 4.527 -0.000 0.000 0.325 7 F C 0.003 176.012 175.800 0.348 0.000 1.097 7 F CA -0.320 57.900 58.000 0.367 0.000 1.079 7 F CB 0.894 40.137 39.000 0.404 0.000 1.240 7 F HN 0.485 nan 8.300 nan 0.000 0.519 8 N N 2.509 120.991 118.700 -0.363 0.000 4.091 8 N HA -0.018 4.722 4.740 -0.000 0.000 0.196 8 N C -1.350 173.943 175.510 -0.361 0.000 1.048 8 N CA -0.471 52.553 53.050 -0.043 0.000 1.120 8 N CB 0.647 39.180 38.487 0.077 0.000 1.637 8 N HN 0.750 nan 8.380 nan 0.000 0.727 9 N N 2.415 121.057 118.700 -0.096 0.000 2.336 9 N HA 0.000 4.740 4.740 -0.000 0.000 0.189 9 N C -0.071 175.401 175.510 -0.064 0.000 1.113 9 N CA 0.201 53.160 53.050 -0.151 0.000 0.858 9 N CB 0.253 38.678 38.487 -0.104 0.000 0.970 9 N HN 0.433 nan 8.380 nan 0.000 0.471 10 K N 1.214 121.618 120.400 0.008 0.000 2.618 10 K HA 0.240 4.560 4.320 -0.000 0.000 0.207 10 K C 0.335 176.974 176.600 0.064 0.000 1.058 10 K CA -0.353 55.969 56.287 0.059 0.000 1.086 10 K CB 0.361 32.932 32.500 0.117 0.000 0.827 10 K HN 0.262 nan 8.250 nan 0.000 0.481 11 G N 0.022 108.825 108.800 0.005 0.000 3.168 11 G HA2 0.161 4.120 3.960 -0.000 0.000 0.238 11 G HA3 0.161 4.120 3.960 -0.000 0.000 0.238 11 G C 0.379 175.313 174.900 0.057 0.000 1.256 11 G CA 0.485 45.596 45.100 0.017 0.000 0.872 11 G HN 0.408 nan 8.290 nan 0.000 0.609 12 G N -1.900 106.938 108.800 0.063 0.000 2.364 12 G HA2 0.425 4.384 3.960 -0.000 0.000 0.286 12 G HA3 0.425 4.384 3.960 -0.000 0.000 0.286 12 G C 0.615 175.554 174.900 0.064 0.000 1.241 12 G CA 0.596 45.734 45.100 0.064 0.000 0.887 12 G HN 1.420 nan 8.290 nan 0.000 0.484 13 V N 1.053 121.003 119.914 0.060 0.000 2.453 13 V HA 0.190 4.310 4.120 -0.000 0.000 0.247 13 V C 2.595 178.733 176.094 0.074 0.000 1.048 13 V CA 3.282 65.618 62.300 0.059 0.000 1.049 13 V CB -0.617 31.236 31.823 0.051 0.000 0.672 13 V HN 1.270 nan 8.190 nan 0.000 0.457 14 G N -0.536 108.320 108.800 0.094 0.000 2.440 14 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 14 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 14 G C 1.651 176.626 174.900 0.124 0.000 1.154 14 G CA 1.099 46.262 45.100 0.104 0.000 0.767 14 G HN 0.521 nan 8.290 nan 0.000 0.552 15 K N 0.342 120.826 120.400 0.140 0.000 2.057 15 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 15 K C 2.762 179.467 176.600 0.175 0.000 1.049 15 K CA 1.919 58.318 56.287 0.186 0.000 0.931 15 K CB -0.287 32.313 32.500 0.166 0.000 0.714 15 K HN 0.489 nan 8.250 nan 0.000 0.440 16 T N -2.581 112.047 114.554 0.123 0.000 2.896 16 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 16 T C 2.033 176.766 174.700 0.055 0.000 1.050 16 T CA 1.551 63.712 62.100 0.102 0.000 1.140 16 T CB -0.537 68.379 68.868 0.081 0.000 0.877 16 T HN 0.120 nan 8.240 nan 0.000 0.457 17 T N 0.920 115.508 114.554 0.058 0.000 2.915 17 T HA 0.130 4.480 4.350 -0.000 0.000 0.269 17 T C 1.649 176.395 174.700 0.076 0.000 1.071 17 T CA 0.681 62.814 62.100 0.054 0.000 1.132 17 T CB -0.525 68.369 68.868 0.043 0.000 0.878 17 T HN 0.355 nan 8.240 nan 0.000 0.479 18 L N -0.057 121.218 121.223 0.087 0.000 1.982 18 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 18 L C 2.700 179.554 176.870 -0.027 0.000 1.078 18 L CA 1.618 56.519 54.840 0.101 0.000 0.749 18 L CB -1.035 41.144 42.059 0.200 0.000 0.894 18 L HN 0.267 nan 8.230 nan 0.000 0.436 19 S N -0.636 114.949 115.700 -0.191 0.000 2.399 19 S HA -0.300 4.170 4.470 -0.000 0.000 0.235 19 S C 1.935 176.493 174.600 -0.069 0.000 1.063 19 S CA 2.651 60.579 58.200 -0.454 0.000 1.070 19 S CB -0.554 62.563 63.200 -0.137 0.000 0.904 19 S HN 0.804 nan 8.310 nan 0.000 0.456 20 T N -0.553 113.945 114.554 -0.095 0.000 2.674 20 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 20 T C 1.605 176.331 174.700 0.043 0.000 1.039 20 T CA 1.771 63.676 62.100 -0.324 0.000 1.150 20 T CB -0.996 67.533 68.868 -0.564 0.000 0.864 20 T HN 0.475 nan 8.240 nan 0.000 0.427 21 N N 0.983 119.820 118.700 0.228 0.000 2.166 21 N HA -0.022 4.718 4.740 -0.000 0.000 0.186 21 N C 1.854 177.542 175.510 0.298 0.000 1.019 21 N CA 1.070 54.314 53.050 0.324 0.000 0.856 21 N CB -0.559 38.069 38.487 0.236 0.000 0.993 21 N HN 0.245 nan 8.380 nan 0.000 0.426 22 V N 0.597 120.652 119.914 0.235 0.000 2.515 22 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 22 V C 2.150 178.526 176.094 0.470 0.000 1.058 22 V CA 1.727 64.252 62.300 0.375 0.000 1.064 22 V CB -0.859 31.173 31.823 0.349 0.000 0.675 22 V HN 0.367 nan 8.190 nan 0.000 0.461 23 A N -1.132 121.760 122.820 0.120 0.000 1.969 23 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 23 A C 2.145 179.777 177.584 0.080 0.000 1.169 23 A CA 1.902 53.705 52.037 -0.390 0.000 0.635 23 A CB -0.840 17.680 19.000 -0.799 0.000 0.810 23 A HN 0.763 nan 8.150 nan 0.000 0.445 24 H N -2.837 116.317 119.070 0.140 0.000 2.326 24 H HA -0.206 4.349 4.556 -0.000 0.000 0.301 24 H C 2.041 177.495 175.328 0.211 0.000 1.081 24 H CA 1.692 57.844 56.048 0.172 0.000 1.334 24 H CB -0.232 29.629 29.762 0.165 0.000 1.385 24 H HN 0.548 nan 8.280 nan 0.000 0.504 25 Y N 0.646 121.051 120.300 0.176 0.000 2.114 25 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 25 Y C 1.946 177.992 175.900 0.242 0.000 1.165 25 Y CA 1.920 60.080 58.100 0.099 0.000 1.148 25 Y CB -0.716 37.847 38.460 0.171 0.000 0.972 25 Y HN 0.178 nan 8.280 nan 0.000 0.504 26 F N -0.155 120.022 119.950 0.379 0.000 2.250 26 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 26 F C 2.493 178.373 175.800 0.133 0.000 1.077 26 F CA 1.223 59.425 58.000 0.337 0.000 1.348 26 F CB -1.021 38.184 39.000 0.342 0.000 1.040 26 F HN 0.203 nan 8.300 nan 0.000 0.509 27 A N 0.050 123.040 122.820 0.283 0.000 1.854 27 A HA -0.083 4.237 4.320 -0.000 0.000 0.214 27 A C 2.117 179.736 177.584 0.059 0.000 1.192 27 A CA 1.074 53.214 52.037 0.172 0.000 0.611 27 A CB -1.065 18.059 19.000 0.206 0.000 0.832 27 A HN 0.330 nan 8.150 nan 0.000 0.442 28 L N -0.144 121.067 121.223 -0.021 0.000 2.551 28 L HA -0.143 4.197 4.340 -0.000 0.000 0.230 28 L C 1.302 178.026 176.870 -0.244 0.000 1.163 28 L CA 0.549 55.295 54.840 -0.156 0.000 0.826 28 L CB -0.422 41.462 42.059 -0.292 0.000 0.943 28 L HN 0.433 nan 8.230 nan 0.000 0.452 29 Q N 0.423 120.080 119.800 -0.238 0.000 2.189 29 Q HA 0.234 4.574 4.340 -0.000 0.000 0.221 29 Q C 0.780 176.711 176.000 -0.116 0.000 0.848 29 Q CA 0.361 55.999 55.803 -0.276 0.000 1.007 29 Q CB 0.822 29.316 28.738 -0.407 0.000 1.116 29 Q HN 0.391 nan 8.270 nan 0.000 0.481 30 G N 2.398 111.160 108.800 -0.062 0.000 2.438 30 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.272 30 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.272 30 G C -0.543 174.364 174.900 0.011 0.000 0.991 30 G CA 0.007 45.093 45.100 -0.023 0.000 1.348 30 G HN 0.010 nan 8.290 nan 0.000 0.483 31 K N 0.698 121.134 120.400 0.060 0.000 2.550 31 K HA 0.269 4.589 4.320 -0.000 0.000 0.252 31 K C 0.233 176.916 176.600 0.137 0.000 0.943 31 K CA -0.908 55.442 56.287 0.105 0.000 0.806 31 K CB 1.679 34.281 32.500 0.170 0.000 1.289 31 K HN 0.481 nan 8.250 nan 0.000 0.435 32 R N 1.578 122.159 120.500 0.136 0.000 2.309 32 R HA 0.222 4.562 4.340 -0.000 0.000 0.331 32 R C -0.013 176.468 176.300 0.302 0.000 1.116 32 R CA -0.299 55.900 56.100 0.164 0.000 0.970 32 R CB 0.253 30.584 30.300 0.053 0.000 1.024 32 R HN 0.135 nan 8.270 nan 0.000 0.472 33 V N 5.443 125.508 119.914 0.251 0.000 2.407 33 V HA 0.206 4.326 4.120 -0.000 0.000 0.278 33 V C -0.353 175.787 176.094 0.076 0.000 1.037 33 V CA -0.777 61.610 62.300 0.145 0.000 0.900 33 V CB 1.381 33.198 31.823 -0.010 0.000 0.983 33 V HN 0.449 nan 8.190 nan 0.000 0.459 34 L N 6.382 127.530 121.223 -0.125 0.000 2.298 34 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 34 L C -1.182 175.556 176.870 -0.219 0.000 1.013 34 L CA -0.390 54.199 54.840 -0.418 0.000 0.824 34 L CB 1.016 42.494 42.059 -0.969 0.000 1.221 34 L HN 0.621 nan 8.230 nan 0.000 0.418 35 Y N 5.014 125.157 120.300 -0.263 0.000 2.356 35 Y HA 0.599 5.149 4.550 -0.000 0.000 0.334 35 Y C -0.730 175.092 175.900 -0.131 0.000 0.958 35 Y CA -0.582 57.399 58.100 -0.197 0.000 1.196 35 Y CB 1.306 39.625 38.460 -0.235 0.000 1.137 35 Y HN 0.404 nan 8.280 nan 0.000 0.485 36 V N 5.556 125.334 119.914 -0.228 0.000 2.407 36 V HA 0.142 4.262 4.120 -0.000 0.000 0.278 36 V C -0.416 175.724 176.094 0.076 0.000 1.037 36 V CA -0.681 61.607 62.300 -0.021 0.000 0.900 36 V CB 1.314 33.147 31.823 0.017 0.000 0.983 36 V HN 0.624 nan 8.190 nan 0.000 0.459 37 D N 3.380 123.901 120.400 0.200 0.000 2.456 37 D HA 0.268 4.908 4.640 -0.000 0.000 0.219 37 D C 0.536 176.996 176.300 0.267 0.000 1.126 37 D CA -0.262 53.878 54.000 0.232 0.000 0.890 37 D CB 0.851 41.788 40.800 0.228 0.000 1.025 37 D HN 0.597 nan 8.370 nan 0.000 0.511 38 C N 2.232 121.719 119.300 0.313 0.000 2.697 38 C HA 0.142 4.602 4.460 -0.000 0.000 0.267 38 C C 0.744 175.926 174.990 0.321 0.000 1.278 38 C CA -0.591 58.669 59.018 0.404 0.000 1.708 38 C CB -0.978 27.090 27.740 0.548 0.000 1.860 38 C HN 0.519 nan 8.230 nan 0.000 0.589 39 D N 1.439 121.972 120.400 0.222 0.000 2.325 39 D HA 0.158 4.797 4.640 -0.000 0.000 0.251 39 D C -1.583 174.773 176.300 0.093 0.000 1.196 39 D CA -2.036 52.051 54.000 0.145 0.000 0.866 39 D CB 1.201 42.069 40.800 0.113 0.000 1.101 39 D HN 0.044 nan 8.370 nan 0.000 0.476 40 P HA -0.147 nan 4.420 nan 0.000 0.220 40 P C 1.134 178.429 177.300 -0.009 0.000 1.144 40 P CA 0.903 64.008 63.100 0.009 0.000 0.800 40 P CB 0.291 31.970 31.700 -0.036 0.000 0.772 41 Q N -1.753 118.046 119.800 -0.001 0.000 2.224 41 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 41 Q C 0.670 176.656 176.000 -0.023 0.000 0.970 41 Q CA 0.738 56.531 55.803 -0.017 0.000 0.865 41 Q CB -1.020 27.717 28.738 -0.002 0.000 0.922 41 Q HN 0.179 nan 8.270 nan 0.000 0.445 42 C N 2.065 121.372 119.300 0.010 0.000 3.827 42 C HA -0.112 4.348 4.460 -0.000 0.000 0.304 42 C C 1.312 176.311 174.990 0.016 0.000 1.201 42 C CA -0.125 58.905 59.018 0.020 0.000 2.253 42 C CB -2.313 25.401 27.740 -0.044 0.000 1.398 42 C HN 0.498 nan 8.230 nan 0.000 0.601 43 N N 1.126 119.848 118.700 0.037 0.000 2.240 43 N HA 0.042 4.782 4.740 -0.000 0.000 0.187 43 N C 2.031 177.544 175.510 0.006 0.000 1.042 43 N CA 1.241 54.304 53.050 0.022 0.000 0.861 43 N CB -0.327 38.180 38.487 0.033 0.000 1.026 43 N HN 0.723 nan 8.380 nan 0.000 0.441 44 A N 0.927 123.762 122.820 0.026 0.000 1.986 44 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 44 A C 2.309 179.836 177.584 -0.095 0.000 1.171 44 A CA 2.041 54.040 52.037 -0.064 0.000 0.640 44 A CB -1.061 18.004 19.000 0.109 0.000 0.811 44 A HN 0.331 nan 8.150 nan 0.000 0.451 45 T N 0.649 115.211 114.554 0.013 0.000 2.643 45 T HA -0.167 4.183 4.350 -0.000 0.000 0.264 45 T C 1.687 176.393 174.700 0.010 0.000 1.045 45 T CA 1.610 63.728 62.100 0.031 0.000 1.155 45 T CB -0.355 68.581 68.868 0.113 0.000 0.863 45 T HN 0.878 nan 8.240 nan 0.000 0.420 46 Q N 1.011 120.822 119.800 0.019 0.000 2.283 46 Q HA 0.379 4.719 4.340 -0.000 0.000 0.223 46 Q C 0.019 176.019 176.000 -0.000 0.000 0.918 46 Q CA -0.058 55.757 55.803 0.019 0.000 0.952 46 Q CB -0.331 28.415 28.738 0.015 0.000 1.030 46 Q HN 0.344 nan 8.270 nan 0.000 0.452 50 T N -3.070 111.495 114.554 0.018 0.000 2.828 50 T HA 0.095 4.445 4.350 -0.000 0.000 0.290 50 T C 0.908 175.620 174.700 0.020 0.000 1.019 50 T CA -0.311 61.799 62.100 0.018 0.000 1.031 50 T CB 1.634 70.508 68.868 0.010 0.000 1.001 50 T HN 0.845 nan 8.240 nan 0.000 0.531 51 E N 0.557 120.769 120.200 0.020 0.000 2.209 51 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 51 E C 1.887 178.498 176.600 0.018 0.000 0.993 51 E CA 1.600 58.015 56.400 0.024 0.000 0.819 51 E CB -0.067 29.645 29.700 0.019 0.000 0.745 51 E HN 0.892 nan 8.360 nan 0.000 0.477 52 E N 0.084 120.290 120.200 0.009 0.000 2.107 52 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 52 E C 2.090 178.686 176.600 -0.006 0.000 0.982 52 E CA 0.910 57.311 56.400 0.002 0.000 0.809 52 E CB -0.222 29.478 29.700 -0.001 0.000 0.756 52 E HN 0.331 nan 8.360 nan 0.000 0.459 53 Q N 0.606 120.403 119.800 -0.006 0.000 2.083 53 Q HA -0.076 4.264 4.340 -0.000 0.000 0.198 53 Q C 2.257 178.234 176.000 -0.039 0.000 0.969 53 Q CA 1.769 57.559 55.803 -0.021 0.000 0.838 53 Q CB -0.181 28.549 28.738 -0.014 0.000 0.900 53 Q HN 0.293 nan 8.270 nan 0.000 0.436 54 T N 1.353 115.906 114.554 -0.002 0.000 2.607 54 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 54 T C 1.695 176.404 174.700 0.014 0.000 1.049 54 T CA 1.712 63.835 62.100 0.039 0.000 1.162 54 T CB -0.331 68.604 68.868 0.112 0.000 0.863 54 T HN 0.403 nan 8.240 nan 0.000 0.424 55 E N 0.797 121.016 120.200 0.032 0.000 2.147 55 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 55 E C 2.051 178.642 176.600 -0.016 0.000 1.005 55 E CA 1.613 58.029 56.400 0.027 0.000 0.810 55 E CB -0.129 29.582 29.700 0.018 0.000 0.736 55 E HN 0.600 nan 8.360 nan 0.000 0.460 56 S N -0.723 114.947 115.700 -0.050 0.000 2.603 56 S HA 0.036 4.506 4.470 -0.000 0.000 0.220 56 S C 1.615 176.135 174.600 -0.133 0.000 0.967 56 S CA 0.013 58.173 58.200 -0.067 0.000 0.920 56 S CB 0.200 63.369 63.200 -0.053 0.000 0.773 56 S HN 0.244 nan 8.310 nan 0.000 0.529 57 I N -0.447 119.970 120.570 -0.256 0.000 3.526 57 I HA 0.228 4.398 4.170 -0.000 0.000 0.294 57 I C 1.128 176.855 176.117 -0.649 0.000 1.229 57 I CA 0.586 61.584 61.300 -0.504 0.000 1.408 57 I CB -0.608 36.920 38.000 -0.786 0.000 1.127 57 I HN 0.279 nan 8.210 nan 0.000 0.439 58 Y N -1.143 119.144 120.300 -0.021 0.000 2.769 58 Y HA 0.237 4.786 4.550 -0.000 0.000 0.266 58 Y C 2.065 177.951 175.900 -0.024 0.000 1.091 58 Y CA -0.177 57.900 58.100 -0.038 0.000 1.272 58 Y CB -0.194 38.215 38.460 -0.085 0.000 1.469 58 Y HN -0.215 nan 8.280 nan 0.000 0.475 59 L N 0.729 122.026 121.223 0.123 0.000 2.217 59 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 59 L C -0.093 176.795 176.870 0.030 0.000 1.107 59 L CA 1.327 56.206 54.840 0.065 0.000 0.783 59 L CB -0.844 41.247 42.059 0.054 0.000 0.919 59 L HN 0.232 nan 8.230 nan 0.000 0.442 60 D N 0.231 120.638 120.400 0.011 0.000 2.424 60 D HA 0.419 5.059 4.640 -0.000 0.000 0.244 60 D C 0.228 176.530 176.300 0.002 0.000 1.134 60 D CA 1.104 55.103 54.000 -0.002 0.000 0.881 60 D CB 0.870 41.659 40.800 -0.020 0.000 1.191 60 D HN 0.346 nan 8.370 nan 0.000 0.445 61 G N 2.165 110.967 108.800 0.002 0.000 2.306 61 G HA2 0.075 4.035 3.960 -0.000 0.000 0.340 61 G HA3 0.075 4.035 3.960 -0.000 0.000 0.340 61 G C 0.196 175.099 174.900 0.004 0.000 1.630 61 G CA -0.286 44.817 45.100 0.004 0.000 0.937 61 G HN 0.505 nan 8.290 nan 0.000 0.693 62 L N 1.189 122.414 121.223 0.003 0.000 1.957 62 L HA -0.001 4.339 4.340 -0.000 0.000 0.228 62 L C 1.328 178.200 176.870 0.003 0.000 1.086 62 L CA 2.860 57.701 54.840 0.003 0.000 0.796 62 L CB -0.666 41.394 42.059 0.002 0.000 0.900 62 L HN 0.939 nan 8.230 nan 0.000 0.439 63 N N -1.616 117.086 118.700 0.003 0.000 2.319 63 N HA 0.122 4.862 4.740 -0.000 0.000 0.305 63 N C 0.122 175.635 175.510 0.005 0.000 1.103 63 N CA 0.145 53.197 53.050 0.003 0.000 0.815 63 N CB 1.227 39.716 38.487 0.002 0.000 1.288 63 N HN 0.336 nan 8.380 nan 0.000 0.493 64 D N 0.518 120.921 120.400 0.005 0.000 2.339 64 D HA -0.357 4.283 4.640 -0.000 0.000 0.189 64 D C 1.238 177.543 176.300 0.008 0.000 1.022 64 D CA 1.584 55.589 54.000 0.007 0.000 0.884 64 D CB 0.058 40.860 40.800 0.004 0.000 0.916 64 D HN 0.648 nan 8.370 nan 0.000 0.453 65 E N 0.560 120.762 120.200 0.004 0.000 2.015 65 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 65 E C 2.375 178.976 176.600 0.002 0.000 0.991 65 E CA 0.923 57.324 56.400 0.001 0.000 0.802 65 E CB -0.124 29.575 29.700 -0.001 0.000 0.759 65 E HN 0.290 nan 8.360 nan 0.000 0.447 66 V N 1.765 121.681 119.914 0.002 0.000 2.392 66 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 66 V C 2.614 178.712 176.094 0.006 0.000 1.059 66 V CA 1.829 64.131 62.300 0.002 0.000 1.051 66 V CB -1.065 30.759 31.823 0.002 0.000 0.658 66 V HN 0.334 nan 8.190 nan 0.000 0.455 67 A N 0.212 123.038 122.820 0.011 0.000 1.865 67 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 67 A C 2.224 179.827 177.584 0.032 0.000 1.191 67 A CA 2.208 54.257 52.037 0.019 0.000 0.623 67 A CB -0.622 18.392 19.000 0.023 0.000 0.826 67 A HN 0.549 nan 8.150 nan 0.000 0.444 68 E N -0.004 120.216 120.200 0.034 0.000 2.049 68 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 68 E C 2.146 178.758 176.600 0.021 0.000 1.007 68 E CA 1.932 58.362 56.400 0.050 0.000 0.809 68 E CB -0.342 29.375 29.700 0.029 0.000 0.749 68 E HN 0.515 nan 8.360 nan 0.000 0.450 69 R N 0.043 120.537 120.500 -0.010 0.000 2.170 69 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 69 R C 2.215 178.500 176.300 -0.025 0.000 1.145 69 R CA 1.606 57.685 56.100 -0.035 0.000 0.984 69 R CB -0.267 30.020 30.300 -0.022 0.000 0.869 69 R HN 0.236 nan 8.270 nan 0.000 0.455 70 N N -0.322 118.378 118.700 -0.001 0.000 2.109 70 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 70 N C 1.627 177.145 175.510 0.014 0.000 1.034 70 N CA 1.680 54.732 53.050 0.003 0.000 0.846 70 N CB -0.097 38.392 38.487 0.002 0.000 1.010 70 N HN 0.321 nan 8.380 nan 0.000 0.425 71 S N 0.398 116.131 115.700 0.054 0.000 2.440 71 S HA -0.111 4.359 4.470 -0.000 0.000 0.238 71 S C 2.006 176.718 174.600 0.186 0.000 1.010 71 S CA 0.677 58.954 58.200 0.130 0.000 0.972 71 S CB -0.392 62.990 63.200 0.303 0.000 0.774 71 S HN 0.192 nan 8.310 nan 0.000 0.501 72 L N 0.780 121.997 121.223 -0.010 0.000 2.395 72 L HA 0.336 4.676 4.340 -0.000 0.000 0.218 72 L C 2.518 179.371 176.870 -0.028 0.000 1.130 72 L CA 1.212 55.895 54.840 -0.262 0.000 0.826 72 L CB -0.500 41.239 42.059 -0.532 0.000 0.941 72 L HN 0.506 nan 8.230 nan 0.000 0.451 73 A N -1.750 121.083 122.820 0.023 0.000 2.303 73 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 73 A C 1.932 179.552 177.584 0.058 0.000 1.205 73 A CA 0.111 52.183 52.037 0.058 0.000 0.875 73 A CB -0.048 18.974 19.000 0.036 0.000 0.910 73 A HN 0.291 nan 8.150 nan 0.000 0.501 74 K N 0.149 120.579 120.400 0.049 0.000 2.354 74 K HA 0.080 4.400 4.320 -0.000 0.000 0.194 74 K C 0.678 177.309 176.600 0.052 0.000 1.045 74 K CA 0.884 57.184 56.287 0.022 0.000 1.026 74 K CB 0.399 32.872 32.500 -0.045 0.000 0.866 74 K HN 0.549 nan 8.250 nan 0.000 0.530 75 T N -2.365 112.265 114.554 0.127 0.000 2.884 75 T HA 0.121 4.471 4.350 -0.000 0.000 0.277 75 T C 1.276 176.106 174.700 0.217 0.000 0.976 75 T CA -0.789 61.429 62.100 0.196 0.000 0.956 75 T CB 1.482 70.554 68.868 0.340 0.000 1.113 75 T HN -0.175 nan 8.240 nan 0.000 0.554 76 V N 0.470 120.528 119.914 0.240 0.000 2.546 76 V HA -0.157 3.963 4.120 -0.000 0.000 0.254 76 V C 1.997 178.246 176.094 0.258 0.000 1.076 76 V CA 2.042 64.477 62.300 0.225 0.000 1.087 76 V CB -1.492 30.501 31.823 0.283 0.000 0.674 76 V HN 0.869 nan 8.190 nan 0.000 0.470 77 Y N 1.375 121.795 120.300 0.200 0.000 2.132 77 Y HA -0.372 4.178 4.550 -0.000 0.000 0.280 77 Y C 2.382 178.374 175.900 0.154 0.000 1.193 77 Y CA 2.522 60.740 58.100 0.197 0.000 1.157 77 Y CB -0.637 37.840 38.460 0.028 0.000 0.966 77 Y HN 0.334 nan 8.280 nan 0.000 0.511 78 A N 0.743 123.755 122.820 0.320 0.000 1.986 78 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 78 A C 2.162 179.753 177.584 0.011 0.000 1.171 78 A CA 1.902 54.047 52.037 0.179 0.000 0.640 78 A CB -1.565 17.512 19.000 0.128 0.000 0.811 78 A HN 0.793 nan 8.150 nan 0.000 0.451 79 I N -4.930 115.560 120.570 -0.134 0.000 3.334 79 I HA 0.069 4.239 4.170 -0.000 0.000 0.282 79 I C 1.272 177.070 176.117 -0.532 0.000 1.313 79 I CA 1.042 62.153 61.300 -0.315 0.000 1.396 79 I CB -0.218 37.547 38.000 -0.391 0.000 1.054 79 I HN 0.175 nan 8.210 nan 0.000 0.495 80 F N -0.543 119.309 119.950 -0.163 0.000 2.727 80 F HA 0.216 4.743 4.527 -0.000 0.000 0.302 80 F C 2.139 177.817 175.800 -0.205 0.000 1.107 80 F CA 0.032 57.877 58.000 -0.257 0.000 1.277 80 F CB 0.083 38.796 39.000 -0.480 0.000 1.079 80 F HN -0.153 nan 8.300 nan 0.000 0.594 81 V N 2.567 122.485 119.914 0.007 0.000 2.277 81 V HA -0.292 3.828 4.120 -0.000 0.000 0.253 81 V C -0.113 176.004 176.094 0.038 0.000 1.067 81 V CA 2.447 64.774 62.300 0.046 0.000 1.047 81 V CB -1.771 30.111 31.823 0.100 0.000 0.649 81 V HN 0.183 nan 8.190 nan 0.000 0.447 82 P HA -0.153 nan 4.420 nan 0.000 0.217 82 P C 1.916 179.239 177.300 0.040 0.000 1.150 82 P CA 1.561 64.683 63.100 0.036 0.000 0.832 82 P CB -0.066 31.655 31.700 0.035 0.000 0.787 83 L N -0.476 120.776 121.223 0.049 0.000 2.046 83 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 83 L C 2.465 179.352 176.870 0.028 0.000 1.077 83 L CA 1.331 56.206 54.840 0.058 0.000 0.747 83 L CB -0.795 41.327 42.059 0.105 0.000 0.896 83 L HN -0.114 nan 8.230 nan 0.000 0.432 84 R N 0.570 121.075 120.500 0.009 0.000 2.526 84 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 84 R C 0.324 176.629 176.300 0.009 0.000 1.250 84 R CA 0.308 56.402 56.100 -0.009 0.000 1.227 84 R CB -0.110 30.173 30.300 -0.029 0.000 1.109 84 R HN 0.480 nan 8.270 nan 0.000 0.499 85 E N -1.158 119.052 120.200 0.017 0.000 2.744 85 E HA 0.105 4.455 4.350 -0.000 0.000 0.210 85 E C 0.304 176.916 176.600 0.020 0.000 0.950 85 E CA 0.214 56.625 56.400 0.019 0.000 1.282 85 E CB 1.652 31.367 29.700 0.025 0.000 1.123 85 E HN 0.399 nan 8.360 nan 0.000 0.544 86 G N 1.940 110.753 108.800 0.021 0.000 2.131 86 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.201 86 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.201 86 G C -0.157 174.761 174.900 0.031 0.000 1.000 86 G CA -0.249 44.864 45.100 0.021 0.000 0.680 86 G HN 0.048 nan 8.290 nan 0.000 0.514 87 E N -0.074 120.149 120.200 0.039 0.000 2.222 87 E HA 0.671 5.021 4.350 -0.000 0.000 0.267 87 E C 0.717 177.354 176.600 0.062 0.000 0.963 87 E CA -0.311 56.119 56.400 0.050 0.000 0.837 87 E CB 1.630 31.360 29.700 0.051 0.000 1.183 87 E HN 0.043 nan 8.360 nan 0.000 0.403 88 S N 0.506 116.250 115.700 0.073 0.000 2.475 88 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 88 S C 0.441 175.106 174.600 0.108 0.000 1.042 88 S CA 0.162 58.416 58.200 0.090 0.000 0.935 88 S CB 0.311 63.569 63.200 0.096 0.000 0.801 88 S HN 0.337 nan 8.310 nan 0.000 0.509 89 Q N 1.463 121.320 119.800 0.096 0.000 2.227 89 Q HA 0.416 4.756 4.340 -0.000 0.000 0.245 89 Q C -0.138 175.910 176.000 0.080 0.000 0.926 89 Q CA -0.582 55.279 55.803 0.096 0.000 0.895 89 Q CB 0.969 29.759 28.738 0.087 0.000 1.230 89 Q HN 0.303 nan 8.270 nan 0.000 0.450 90 I N -1.300 119.316 120.570 0.076 0.000 2.797 90 I HA 0.499 4.669 4.170 -0.000 0.000 0.310 90 I C -0.140 175.985 176.117 0.013 0.000 0.990 90 I CA -1.046 60.266 61.300 0.021 0.000 1.228 90 I CB 0.391 38.384 38.000 -0.011 0.000 1.406 90 I HN 0.669 nan 8.210 nan 0.000 0.534 91 A N 3.875 126.681 122.820 -0.024 0.000 2.507 91 A HA 0.406 4.726 4.320 -0.000 0.000 0.281 91 A C 1.482 179.078 177.584 0.020 0.000 1.154 91 A CA 0.463 52.501 52.037 0.002 0.000 0.828 91 A CB -0.977 18.018 19.000 -0.010 0.000 1.069 91 A HN 1.221 nan 8.150 nan 0.000 0.522 92 A N 3.222 126.068 122.820 0.043 0.000 1.862 92 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 92 A C 1.280 178.900 177.584 0.059 0.000 1.228 92 A CA 1.466 53.539 52.037 0.059 0.000 0.665 92 A CB -0.744 18.293 19.000 0.062 0.000 0.845 92 A HN 0.888 nan 8.150 nan 0.000 0.459 93 E N 0.987 121.220 120.200 0.054 0.000 2.406 93 E HA 0.300 4.650 4.350 -0.000 0.000 0.258 93 E C -0.559 176.073 176.600 0.054 0.000 1.043 93 E CA -0.081 56.353 56.400 0.056 0.000 0.929 93 E CB -0.101 29.628 29.700 0.048 0.000 0.969 93 E HN 0.522 nan 8.360 nan 0.000 0.462 94 I N -0.660 119.949 120.570 0.064 0.000 2.797 94 I HA 0.427 4.597 4.170 -0.000 0.000 0.307 94 I C -0.066 176.092 176.117 0.068 0.000 1.033 94 I CA -0.985 60.351 61.300 0.061 0.000 1.071 94 I CB 2.199 40.235 38.000 0.060 0.000 1.255 94 I HN 0.277 nan 8.210 nan 0.000 0.445 95 T N 4.656 119.246 114.554 0.060 0.000 3.042 95 T HA 0.558 4.908 4.350 -0.000 0.000 0.356 95 T C -1.936 172.798 174.700 0.057 0.000 1.233 95 T CA -1.298 60.836 62.100 0.057 0.000 1.038 95 T CB -0.205 68.687 68.868 0.040 0.000 1.089 95 T HN 0.749 nan 8.240 nan 0.000 0.531 99 S N 2.179 117.888 115.700 0.014 0.000 2.437 99 S HA 0.340 4.810 4.470 -0.000 0.000 0.305 99 S C 0.347 174.956 174.600 0.015 0.000 1.109 99 S CA -0.605 57.606 58.200 0.019 0.000 1.099 99 S CB 1.082 64.296 63.200 0.023 0.000 1.004 99 S HN 0.552 nan 8.310 nan 0.000 0.475 100 E N 4.016 124.219 120.200 0.006 0.000 2.006 100 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 100 E C 2.006 178.563 176.600 -0.072 0.000 0.993 100 E CA 0.943 57.328 56.400 -0.025 0.000 0.808 100 E CB -0.423 29.263 29.700 -0.023 0.000 0.764 100 E HN 0.713 nan 8.360 nan 0.000 0.449 101 R N -0.072 120.378 120.500 -0.083 0.000 2.082 101 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 101 R C 2.407 178.411 176.300 -0.493 0.000 1.136 101 R CA 1.598 57.544 56.100 -0.257 0.000 0.935 101 R CB -0.399 29.731 30.300 -0.283 0.000 0.842 101 R HN 0.148 nan 8.270 nan 0.000 0.430 102 F N -0.235 119.508 119.950 -0.345 0.000 2.456 102 F HA 0.186 4.713 4.527 -0.000 0.000 0.298 102 F C 1.534 177.094 175.800 -0.399 0.000 1.104 102 F CA 0.783 58.478 58.000 -0.508 0.000 1.435 102 F CB -0.051 38.741 39.000 -0.347 0.000 1.078 102 F HN 0.385 nan 8.300 nan 0.000 0.546 103 G N 1.522 110.280 108.800 -0.070 0.000 2.338 103 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.296 103 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.296 103 G C -0.269 174.646 174.900 0.025 0.000 1.040 103 G CA 0.306 45.390 45.100 -0.026 0.000 1.004 103 G HN 0.617 nan 8.290 nan 0.000 0.509 104 V N -4.030 115.898 119.914 0.025 0.000 3.049 104 V HA 0.795 4.915 4.120 -0.000 0.000 0.309 104 V C -0.597 175.513 176.094 0.027 0.000 1.148 104 V CA -1.694 60.621 62.300 0.025 0.000 0.990 104 V CB 2.348 34.143 31.823 -0.046 0.000 1.039 104 V HN 0.012 nan 8.190 nan 0.000 0.430 105 D N 2.080 122.524 120.400 0.075 0.000 2.336 105 D HA 0.436 5.076 4.640 -0.000 0.000 0.249 105 D C -0.386 175.914 176.300 0.000 0.000 1.213 105 D CA 0.412 54.459 54.000 0.078 0.000 0.870 105 D CB 1.550 42.491 40.800 0.236 0.000 1.076 105 D HN 0.645 nan 8.370 nan 0.000 0.483 106 V N 4.740 124.656 119.914 0.004 0.000 2.427 106 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 106 V C -0.410 175.705 176.094 0.035 0.000 1.034 106 V CA -0.777 61.535 62.300 0.021 0.000 0.893 106 V CB 1.508 33.317 31.823 -0.022 0.000 0.982 106 V HN 0.447 nan 8.190 nan 0.000 0.452 107 L N 10.239 131.495 121.223 0.055 0.000 2.314 107 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 107 L C -1.956 174.985 176.870 0.118 0.000 1.068 107 L CA -1.898 52.984 54.840 0.070 0.000 0.894 107 L CB 1.567 43.663 42.059 0.062 0.000 1.275 107 L HN 0.569 nan 8.230 nan 0.000 0.432 108 P HA -0.048 nan 4.420 nan 0.000 0.264 108 P C -0.000 177.430 177.300 0.216 0.000 1.173 108 P CA 0.214 63.402 63.100 0.146 0.000 0.761 108 P CB 0.742 32.492 31.700 0.083 0.000 0.794 109 G N 1.397 110.344 108.800 0.245 0.000 2.522 109 G HA2 0.349 4.309 3.960 -0.000 0.000 0.304 109 G HA3 0.349 4.309 3.960 -0.000 0.000 0.304 109 G C -1.041 174.045 174.900 0.310 0.000 1.210 109 G CA -0.109 45.147 45.100 0.261 0.000 0.960 109 G HN 0.712 nan 8.290 nan 0.000 0.497 110 H N 0.173 119.352 119.070 0.182 0.000 2.759 110 H HA 0.332 4.888 4.556 -0.000 0.000 0.354 110 H C -1.928 173.419 175.328 0.032 0.000 1.074 110 H CA -1.715 54.414 56.048 0.135 0.000 1.226 110 H CB 3.147 33.016 29.762 0.178 0.000 1.648 110 H HN 0.236 nan 8.280 nan 0.000 0.529 111 P HA -0.045 nan 4.420 nan 0.000 0.231 111 P C 0.619 178.007 177.300 0.147 0.000 1.158 111 P CA 0.716 63.834 63.100 0.030 0.000 0.763 111 P CB 0.129 31.764 31.700 -0.109 0.000 0.805 112 A N -0.600 122.469 122.820 0.415 0.000 2.278 112 A HA 0.154 4.474 4.320 -0.000 0.000 0.212 112 A C 1.951 179.611 177.584 0.126 0.000 1.213 112 A CA -0.131 52.000 52.037 0.157 0.000 0.840 112 A CB -1.206 17.715 19.000 -0.131 0.000 0.866 112 A HN 0.136 nan 8.150 nan 0.000 0.489 113 L N -0.572 120.704 121.223 0.088 0.000 2.465 113 L HA -0.099 4.240 4.340 -0.000 0.000 0.224 113 L C 2.257 178.947 176.870 -0.301 0.000 1.145 113 L CA 0.759 55.527 54.840 -0.120 0.000 0.834 113 L CB -0.106 41.862 42.059 -0.153 0.000 0.944 113 L HN 0.392 nan 8.230 nan 0.000 0.451 114 S N -0.570 115.026 115.700 -0.173 0.000 2.419 114 S HA -0.293 4.177 4.470 -0.000 0.000 0.235 114 S C 1.798 176.272 174.600 -0.210 0.000 1.019 114 S CA 1.219 59.303 58.200 -0.192 0.000 0.982 114 S CB -0.133 63.005 63.200 -0.103 0.000 0.789 114 S HN 0.464 nan 8.310 nan 0.000 0.490 115 Q N 0.272 119.972 119.800 -0.166 0.000 2.119 115 Q HA 0.018 4.358 4.340 -0.000 0.000 0.201 115 Q C 1.807 177.637 176.000 -0.282 0.000 0.972 115 Q CA 1.003 56.714 55.803 -0.154 0.000 0.847 115 Q CB -0.043 28.671 28.738 -0.039 0.000 0.903 115 Q HN 0.396 nan 8.270 nan 0.000 0.433 116 I N 0.766 121.054 120.570 -0.469 0.000 2.546 116 I HA -0.172 3.998 4.170 -0.000 0.000 0.255 116 I C 1.678 177.440 176.117 -0.590 0.000 1.163 116 I CA 1.288 62.180 61.300 -0.680 0.000 1.457 116 I CB -0.994 36.311 38.000 -1.159 0.000 1.092 116 I HN 0.319 nan 8.210 nan 0.000 0.434 117 E N 0.795 120.641 120.200 -0.590 0.000 2.153 117 E HA -0.223 4.126 4.350 -0.000 0.000 0.194 117 E C 1.227 177.713 176.600 -0.190 0.000 0.988 117 E CA 1.181 57.337 56.400 -0.407 0.000 0.811 117 E CB 0.022 29.515 29.700 -0.345 0.000 0.746 117 E HN 0.474 nan 8.360 nan 0.000 0.466 118 D N -0.062 120.229 120.400 -0.181 0.000 2.305 118 D HA -0.003 4.637 4.640 -0.000 0.000 0.206 118 D C 0.806 177.055 176.300 -0.086 0.000 0.974 118 D CA 0.149 54.086 54.000 -0.105 0.000 0.871 118 D CB 0.181 40.925 40.800 -0.092 0.000 0.947 118 D HN 0.025 nan 8.370 nan 0.000 0.516 122 D N 1.314 121.754 120.400 0.066 0.000 2.097 122 D HA -0.028 4.612 4.640 -0.000 0.000 0.197 122 D C 1.624 177.971 176.300 0.079 0.000 0.984 122 D CA 1.591 55.627 54.000 0.059 0.000 0.826 122 D CB -0.043 40.769 40.800 0.020 0.000 0.973 122 D HN 0.414 nan 8.370 nan 0.000 0.460 123 S N 0.241 115.992 115.700 0.085 0.000 2.370 123 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 123 S C 1.604 176.262 174.600 0.097 0.000 1.033 123 S CA 0.843 59.090 58.200 0.078 0.000 1.011 123 S CB -0.540 62.713 63.200 0.088 0.000 0.852 123 S HN 0.499 nan 8.310 nan 0.000 0.457 124 W N 2.299 123.592 121.300 -0.012 0.000 2.335 124 W HA -0.227 4.432 4.660 -0.000 0.000 0.311 124 W C 2.326 178.845 176.519 -0.000 0.000 1.213 124 W CA 2.057 59.395 57.345 -0.012 0.000 1.274 124 W CB -0.701 28.745 29.460 -0.023 0.000 1.148 124 W HN 0.373 nan 8.180 nan 0.000 0.498 125 Q N 0.745 120.671 119.800 0.209 0.000 2.030 125 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 125 Q C 2.350 178.351 176.000 0.002 0.000 0.986 125 Q CA 3.366 59.235 55.803 0.110 0.000 0.843 125 Q CB -0.734 28.063 28.738 0.098 0.000 0.904 125 Q HN 0.034 nan 8.270 nan 0.000 0.420 126 S N 0.277 115.975 115.700 -0.003 0.000 2.359 126 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 126 S C 1.996 176.551 174.600 -0.074 0.000 1.035 126 S CA 1.028 59.208 58.200 -0.033 0.000 1.018 126 S CB -0.772 62.416 63.200 -0.020 0.000 0.876 126 S HN 0.623 nan 8.310 nan 0.000 0.448 127 A N 1.065 123.822 122.820 -0.106 0.000 2.032 127 A HA -0.086 4.234 4.320 -0.000 0.000 0.221 127 A C 2.052 179.523 177.584 -0.188 0.000 1.165 127 A CA 1.199 53.152 52.037 -0.141 0.000 0.645 127 A CB -0.690 18.164 19.000 -0.244 0.000 0.807 127 A HN 0.481 nan 8.150 nan 0.000 0.453 128 L N -1.166 119.930 121.223 -0.211 0.000 2.217 128 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 128 L C 2.351 179.156 176.870 -0.110 0.000 1.107 128 L CA 0.723 55.459 54.840 -0.174 0.000 0.783 128 L CB -0.267 41.715 42.059 -0.129 0.000 0.919 128 L HN 0.486 nan 8.230 nan 0.000 0.442 129 G N -0.793 107.953 108.800 -0.090 0.000 3.210 129 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.220 129 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.220 129 G C 0.599 175.447 174.900 -0.087 0.000 1.200 129 G CA -0.367 44.689 45.100 -0.073 0.000 0.834 129 G HN 0.345 nan 8.290 nan 0.000 0.524 130 R N -0.894 119.539 120.500 -0.111 0.000 3.422 130 R HA -0.124 4.216 4.340 -0.000 0.000 0.267 130 R C -0.454 175.762 176.300 -0.139 0.000 1.074 130 R CA 0.536 56.554 56.100 -0.137 0.000 0.718 130 R CB -1.415 28.816 30.300 -0.116 0.000 1.157 130 R HN 0.375 nan 8.270 nan 0.000 0.440 131 Q N -0.047 119.679 119.800 -0.122 0.000 2.360 131 Q HA 0.109 4.449 4.340 -0.000 0.000 0.254 131 Q C 1.432 177.348 176.000 -0.140 0.000 0.975 131 Q CA 0.358 56.088 55.803 -0.121 0.000 0.912 131 Q CB 1.512 30.198 28.738 -0.087 0.000 1.212 131 Q HN 0.346 nan 8.270 nan 0.000 0.452 132 T N -1.059 113.343 114.554 -0.253 0.000 2.881 132 T HA -0.155 4.195 4.350 -0.000 0.000 0.270 132 T C 1.682 176.231 174.700 -0.252 0.000 1.068 132 T CA 1.150 62.999 62.100 -0.418 0.000 1.131 132 T CB -0.079 68.187 68.868 -1.005 0.000 0.871 132 T HN 0.622 nan 8.240 nan 0.000 0.479 133 G N 3.172 111.870 108.800 -0.169 0.000 2.639 133 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 133 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 133 G C -0.072 174.813 174.900 -0.024 0.000 1.267 133 G CA 1.036 46.084 45.100 -0.087 0.000 0.801 133 G HN 0.534 nan 8.290 nan 0.000 0.592 134 P HA -0.062 nan 4.420 nan 0.000 0.223 134 P C 1.620 178.934 177.300 0.023 0.000 1.151 134 P CA 0.610 63.718 63.100 0.013 0.000 0.787 134 P CB -0.119 31.581 31.700 0.000 0.000 0.788 135 F N 2.004 121.879 119.950 -0.125 0.000 2.216 135 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 135 F C 2.246 178.053 175.800 0.011 0.000 1.085 135 F CA 1.393 59.322 58.000 -0.117 0.000 1.326 135 F CB -0.305 38.596 39.000 -0.164 0.000 1.027 135 F HN -0.256 nan 8.300 nan 0.000 0.497 136 R N -0.188 120.356 120.500 0.072 0.000 2.153 136 R HA 0.015 4.355 4.340 -0.000 0.000 0.218 136 R C 2.303 178.647 176.300 0.074 0.000 1.072 136 R CA 0.887 57.033 56.100 0.078 0.000 0.990 136 R CB -0.237 30.145 30.300 0.136 0.000 0.889 136 R HN 0.277 nan 8.270 nan 0.000 0.452 137 R N 1.069 121.611 120.500 0.069 0.000 2.092 137 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 137 R C 2.364 178.796 176.300 0.219 0.000 1.119 137 R CA 1.408 57.597 56.100 0.148 0.000 0.970 137 R CB -0.473 29.898 30.300 0.118 0.000 0.864 137 R HN 0.348 nan 8.270 nan 0.000 0.440 138 I N -1.515 119.079 120.570 0.039 0.000 3.083 138 I HA -0.116 4.053 4.170 -0.000 0.000 0.273 138 I C 0.812 176.837 176.117 -0.154 0.000 1.297 138 I CA 1.394 62.707 61.300 0.022 0.000 1.452 138 I CB -0.221 37.706 38.000 -0.122 0.000 1.078 138 I HN 0.087 nan 8.210 nan 0.000 0.484 139 H N 1.296 120.336 119.070 -0.051 0.000 2.505 139 H HA 0.065 4.621 4.556 -0.000 0.000 0.289 139 H C 1.323 176.549 175.328 -0.170 0.000 1.052 139 H CA -0.062 55.876 56.048 -0.182 0.000 1.156 139 H CB -0.242 29.399 29.762 -0.202 0.000 1.507 139 H HN 0.719 nan 8.280 nan 0.000 0.548 140 W N 0.927 122.277 121.300 0.083 0.000 2.325 140 W HA -0.216 4.444 4.660 -0.000 0.000 0.299 140 W C 1.685 178.224 176.519 0.034 0.000 1.215 140 W CA 1.090 58.476 57.345 0.069 0.000 1.244 140 W CB -1.230 28.311 29.460 0.136 0.000 1.140 140 W HN 0.128 nan 8.180 nan 0.000 0.523 141 A N 2.275 124.288 122.820 -1.345 0.000 1.892 141 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 141 A C 2.475 179.823 177.584 -0.393 0.000 1.188 141 A CA 3.219 54.512 52.037 -1.241 0.000 0.631 141 A CB -1.669 16.416 19.000 -1.524 0.000 0.822 141 A HN 0.433 nan 8.150 nan 0.000 0.447 142 G N -1.434 107.208 108.800 -0.264 0.000 2.422 142 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 142 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 142 G C 1.597 176.514 174.900 0.027 0.000 1.140 142 G CA 0.927 45.984 45.100 -0.072 0.000 0.775 142 G HN 0.658 nan 8.290 nan 0.000 0.545 143 Q N -0.697 119.126 119.800 0.038 0.000 2.050 143 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 143 Q C 2.482 178.579 176.000 0.163 0.000 0.980 143 Q CA 1.182 57.049 55.803 0.108 0.000 0.840 143 Q CB -0.260 28.557 28.738 0.133 0.000 0.898 143 Q HN 0.446 nan 8.270 nan 0.000 0.424 144 L N 0.458 121.782 121.223 0.169 0.000 2.141 144 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 144 L C 2.043 179.026 176.870 0.188 0.000 1.094 144 L CA 1.850 56.805 54.840 0.191 0.000 0.763 144 L CB -0.507 41.709 42.059 0.262 0.000 0.908 144 L HN 0.095 nan 8.230 nan 0.000 0.437 145 A N -1.989 120.949 122.820 0.197 0.000 2.119 145 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 145 A C 2.276 179.975 177.584 0.192 0.000 1.153 145 A CA 1.331 53.482 52.037 0.190 0.000 0.692 145 A CB -0.920 18.198 19.000 0.198 0.000 0.799 145 A HN 0.721 nan 8.150 nan 0.000 0.458 146 H N -0.590 118.535 119.070 0.092 0.000 2.547 146 H HA 0.426 4.982 4.556 -0.000 0.000 0.272 146 H C 1.145 176.525 175.328 0.085 0.000 0.971 146 H CA 0.774 56.871 56.048 0.082 0.000 1.245 146 H CB -0.006 29.795 29.762 0.065 0.000 1.440 146 H HN 0.451 nan 8.280 nan 0.000 0.540 150 R N 0.665 121.055 120.500 -0.184 0.000 2.193 150 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 150 R C 0.118 176.379 176.300 -0.064 0.000 1.110 150 R CA 1.956 57.953 56.100 -0.173 0.000 0.988 150 R CB 0.105 30.244 30.300 -0.267 0.000 0.871 150 R HN 0.077 nan 8.270 nan 0.000 0.458 151 D N 0.165 120.547 120.400 -0.030 0.000 2.363 151 D HA -0.001 4.638 4.640 -0.000 0.000 0.214 151 D C -0.465 175.828 176.300 -0.012 0.000 1.093 151 D CA 0.114 54.110 54.000 -0.006 0.000 0.837 151 D CB -0.096 40.714 40.800 0.017 0.000 0.948 151 D HN 0.191 nan 8.370 nan 0.000 0.507 152 D N 0.864 121.257 120.400 -0.012 0.000 2.980 152 D HA -0.239 4.401 4.640 -0.000 0.000 0.218 152 D C 0.712 176.978 176.300 -0.057 0.000 1.225 152 D CA 0.550 54.541 54.000 -0.015 0.000 0.804 152 D CB -0.161 40.629 40.800 -0.017 0.000 0.906 152 D HN 0.215 nan 8.370 nan 0.000 0.396 153 R N 0.284 120.743 120.500 -0.068 0.000 2.369 153 R HA 0.197 4.537 4.340 -0.000 0.000 0.210 153 R C -0.105 175.796 176.300 -0.665 0.000 0.881 153 R CA 0.282 56.204 56.100 -0.296 0.000 1.031 153 R CB 0.724 30.919 30.300 -0.175 0.000 1.184 153 R HN 0.319 nan 8.270 nan 0.000 0.581 154 Y N -0.981 119.341 120.300 0.037 0.000 2.625 154 Y HA 0.249 4.799 4.550 -0.000 0.000 0.338 154 Y C 0.264 176.204 175.900 0.068 0.000 1.123 154 Y CA -1.101 57.030 58.100 0.051 0.000 1.046 154 Y CB 1.657 40.145 38.460 0.047 0.000 1.299 154 Y HN -0.215 nan 8.280 nan 0.000 0.464 155 D N -0.049 120.511 120.400 0.266 0.000 2.422 155 D HA 0.125 4.765 4.640 -0.000 0.000 0.218 155 D C -0.735 175.731 176.300 0.276 0.000 1.047 155 D CA 0.850 54.988 54.000 0.229 0.000 0.885 155 D CB 1.992 42.916 40.800 0.206 0.000 1.035 155 D HN 0.138 nan 8.370 nan 0.000 0.502 156 V N 1.890 121.981 119.914 0.294 0.000 2.777 156 V HA 0.300 4.420 4.120 -0.000 0.000 0.306 156 V C -1.851 174.361 176.094 0.198 0.000 1.112 156 V CA -0.738 61.735 62.300 0.287 0.000 0.917 156 V CB 2.450 34.555 31.823 0.471 0.000 1.018 156 V HN -0.134 nan 8.190 nan 0.000 0.426 157 I N 6.218 126.841 120.570 0.089 0.000 2.441 157 I HA 0.530 4.700 4.170 -0.000 0.000 0.295 157 I C -0.793 175.273 176.117 -0.085 0.000 0.994 157 I CA -0.499 60.732 61.300 -0.114 0.000 1.144 157 I CB 1.491 39.294 38.000 -0.328 0.000 1.314 157 I HN 0.444 nan 8.210 nan 0.000 0.445 158 F N 5.316 124.931 119.950 -0.558 0.000 2.449 158 F HA 0.471 4.998 4.527 -0.000 0.000 0.342 158 F C -0.293 175.033 175.800 -0.789 0.000 1.127 158 F CA -0.801 56.861 58.000 -0.562 0.000 0.975 158 F CB 1.240 39.915 39.000 -0.542 0.000 1.146 158 F HN 0.120 nan 8.300 nan 0.000 0.444 159 F N 1.992 121.860 119.950 -0.137 0.000 2.404 159 F HA 0.268 4.795 4.527 -0.000 0.000 0.354 159 F C 0.185 175.927 175.800 -0.096 0.000 1.122 159 F CA -0.980 56.957 58.000 -0.105 0.000 1.080 159 F CB 1.006 39.986 39.000 -0.033 0.000 1.131 159 F HN 0.310 nan 8.300 nan 0.000 0.471 160 D N 3.796 124.213 120.400 0.030 0.000 2.329 160 D HA 0.492 5.132 4.640 -0.000 0.000 0.232 160 D C -0.841 175.574 176.300 0.191 0.000 1.088 160 D CA -0.317 53.740 54.000 0.096 0.000 0.835 160 D CB 1.069 41.931 40.800 0.103 0.000 1.078 160 D HN 0.289 nan 8.370 nan 0.000 0.495 161 V N 1.285 121.308 119.914 0.182 0.000 3.096 161 V HA 0.966 5.086 4.120 -0.000 0.000 0.319 161 V C 0.949 177.075 176.094 0.054 0.000 1.103 161 V CA -0.755 61.638 62.300 0.155 0.000 1.016 161 V CB 1.244 33.169 31.823 0.169 0.000 1.090 161 V HN 0.468 nan 8.190 nan 0.000 0.449 162 G N 0.050 108.877 108.800 0.044 0.000 2.563 162 G HA2 0.534 4.494 3.960 -0.000 0.000 0.283 162 G HA3 0.534 4.494 3.960 -0.000 0.000 0.283 162 G C -1.404 173.398 174.900 -0.164 0.000 1.309 162 G CA -0.708 44.377 45.100 -0.025 0.000 1.022 162 G HN 0.698 nan 8.290 nan 0.000 0.501 163 P HA 0.013 nan 4.420 nan 0.000 0.227 163 P C 1.051 178.214 177.300 -0.229 0.000 1.161 163 P CA 0.295 63.259 63.100 -0.226 0.000 0.788 163 P CB 0.167 31.797 31.700 -0.117 0.000 0.822 164 S N 0.246 115.858 115.700 -0.146 0.000 2.561 164 S HA -0.005 4.465 4.470 -0.000 0.000 0.294 164 S C 0.887 175.378 174.600 -0.182 0.000 1.294 164 S CA -0.112 58.010 58.200 -0.130 0.000 1.055 164 S CB -0.290 62.872 63.200 -0.063 0.000 0.819 164 S HN 0.038 nan 8.310 nan 0.000 0.503 165 L N 4.480 125.542 121.223 -0.269 0.000 2.872 165 L HA 0.332 4.672 4.340 -0.000 0.000 0.245 165 L C 1.459 178.200 176.870 -0.215 0.000 1.211 165 L CA -0.418 54.117 54.840 -0.509 0.000 1.013 165 L CB -0.602 40.912 42.059 -0.909 0.000 1.326 165 L HN 0.809 nan 8.230 nan 0.000 0.525 166 G N 0.669 109.397 108.800 -0.120 0.000 2.570 166 G HA2 0.145 4.105 3.960 -0.000 0.000 0.276 166 G HA3 0.145 4.105 3.960 -0.000 0.000 0.276 166 G C -1.831 172.972 174.900 -0.163 0.000 1.346 166 G CA -0.608 44.438 45.100 -0.091 0.000 1.034 166 G HN 0.011 nan 8.290 nan 0.000 0.512 167 P HA -0.061 nan 4.420 nan 0.000 0.216 167 P C 1.668 178.823 177.300 -0.240 0.000 1.153 167 P CA 0.517 63.372 63.100 -0.408 0.000 0.844 167 P CB 0.016 31.558 31.700 -0.263 0.000 0.787 168 F N 1.224 121.059 119.950 -0.191 0.000 2.043 168 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 168 F C 1.865 177.615 175.800 -0.085 0.000 1.121 168 F CA 1.821 59.758 58.000 -0.105 0.000 1.199 168 F CB -1.297 37.640 39.000 -0.105 0.000 0.968 168 F HN -0.122 nan 8.300 nan 0.000 0.478 169 N N -0.291 118.336 118.700 -0.122 0.000 2.258 169 N HA -0.207 4.533 4.740 -0.000 0.000 0.187 169 N C 1.903 177.182 175.510 -0.386 0.000 1.012 169 N CA 0.851 53.794 53.050 -0.179 0.000 0.870 169 N CB -0.101 38.446 38.487 0.100 0.000 0.977 169 N HN 0.376 nan 8.380 nan 0.000 0.434 170 R N 0.198 120.360 120.500 -0.563 0.000 2.073 170 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 170 R C 2.585 178.389 176.300 -0.826 0.000 1.134 170 R CA 1.821 57.286 56.100 -1.059 0.000 0.952 170 R CB -0.873 28.535 30.300 -1.487 0.000 0.850 170 R HN 0.419 nan 8.270 nan 0.000 0.433 171 T N -0.876 113.355 114.554 -0.538 0.000 2.803 171 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 171 T C 2.081 176.429 174.700 -0.586 0.000 1.052 171 T CA 1.372 63.252 62.100 -0.366 0.000 1.136 171 T CB -0.527 68.332 68.868 -0.014 0.000 0.864 171 T HN -0.021 nan 8.240 nan 0.000 0.467 172 V N 1.127 120.671 119.914 -0.616 0.000 2.358 172 V HA -0.025 4.095 4.120 -0.000 0.000 0.246 172 V C 2.644 178.364 176.094 -0.624 0.000 1.047 172 V CA 1.226 63.089 62.300 -0.727 0.000 1.035 172 V CB -0.740 30.790 31.823 -0.487 0.000 0.658 172 V HN 0.345 nan 8.190 nan 0.000 0.452 173 L N -0.695 120.237 121.223 -0.485 0.000 2.353 173 L HA -0.095 4.245 4.340 -0.000 0.000 0.220 173 L C 2.089 178.796 176.870 -0.272 0.000 1.133 173 L CA 1.538 56.160 54.840 -0.362 0.000 0.798 173 L CB -0.675 41.136 42.059 -0.413 0.000 0.922 173 L HN 0.257 nan 8.230 nan 0.000 0.445 174 L N -1.318 119.690 121.223 -0.358 0.000 2.093 174 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 174 L C 2.119 178.862 176.870 -0.213 0.000 1.085 174 L CA 1.249 55.938 54.840 -0.252 0.000 0.755 174 L CB -0.850 41.064 42.059 -0.243 0.000 0.904 174 L HN 0.395 nan 8.230 nan 0.000 0.435 175 G N -1.417 107.160 108.800 -0.371 0.000 3.026 175 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.208 175 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.208 175 G C 0.160 174.981 174.900 -0.131 0.000 1.169 175 G CA -0.257 44.656 45.100 -0.311 0.000 0.788 175 G HN 0.261 nan 8.290 nan 0.000 0.533 176 C N 0.746 119.992 119.300 -0.090 0.000 2.341 176 C HA 0.354 4.814 4.460 -0.000 0.000 0.338 176 C C 1.132 176.192 174.990 0.116 0.000 1.257 176 C CA -0.845 58.216 59.018 0.073 0.000 1.883 176 C CB 1.480 29.271 27.740 0.085 0.000 2.334 176 C HN 0.453 nan 8.230 nan 0.000 0.524 177 D N 1.001 121.495 120.400 0.157 0.000 2.194 177 D HA 0.127 4.767 4.640 -0.000 0.000 0.204 177 D C 0.662 177.088 176.300 0.210 0.000 0.964 177 D CA 1.051 55.176 54.000 0.208 0.000 0.846 177 D CB 0.418 41.363 40.800 0.241 0.000 0.962 177 D HN 0.736 nan 8.370 nan 0.000 0.490 178 A N -0.114 122.828 122.820 0.204 0.000 2.610 178 A HA 0.593 4.913 4.320 -0.000 0.000 0.291 178 A C -1.679 176.113 177.584 0.347 0.000 1.086 178 A CA -0.804 51.381 52.037 0.247 0.000 0.677 178 A CB 1.268 20.333 19.000 0.108 0.000 1.278 178 A HN 0.078 nan 8.150 nan 0.000 0.414 179 F N -1.055 118.940 119.950 0.075 0.000 2.693 179 F HA 0.769 5.295 4.527 -0.000 0.000 0.309 179 F C -0.875 174.931 175.800 0.010 0.000 1.129 179 F CA -0.807 57.235 58.000 0.070 0.000 0.948 179 F CB 0.876 39.993 39.000 0.196 0.000 1.315 179 F HN 1.113 nan 8.300 nan 0.000 0.447 180 V N -0.846 118.934 119.914 -0.224 0.000 3.046 180 V HA 0.960 5.080 4.120 -0.000 0.000 0.316 180 V C -0.678 175.410 176.094 -0.010 0.000 1.104 180 V CA -0.348 61.708 62.300 -0.406 0.000 1.006 180 V CB 1.566 32.958 31.823 -0.717 0.000 1.058 180 V HN 1.335 nan 8.190 nan 0.000 0.440 181 T N 0.355 114.989 114.554 0.134 0.000 3.141 181 T HA 0.527 4.877 4.350 -0.000 0.000 0.377 181 T C -2.687 172.171 174.700 0.263 0.000 1.258 181 T CA -1.388 60.938 62.100 0.376 0.000 1.263 181 T CB 0.821 70.088 68.868 0.666 0.000 1.066 181 T HN 0.802 nan 8.240 nan 0.000 0.546 182 P HA 0.345 nan 4.420 nan 0.000 0.271 182 P C -0.412 176.941 177.300 0.089 0.000 1.216 182 P CA 0.091 63.251 63.100 0.098 0.000 0.776 182 P CB 1.037 32.826 31.700 0.148 0.000 0.881 183 T N 0.834 115.364 114.554 -0.040 0.000 2.888 183 T HA 0.524 4.874 4.350 -0.000 0.000 0.288 183 T C 1.048 175.695 174.700 -0.088 0.000 1.063 183 T CA -0.350 61.716 62.100 -0.057 0.000 1.010 183 T CB 1.716 70.455 68.868 -0.215 0.000 1.214 183 T HN 0.305 nan 8.240 nan 0.000 0.533 184 A N 0.267 123.058 122.820 -0.048 0.000 2.220 184 A HA 0.378 4.698 4.320 -0.000 0.000 0.211 184 A C 1.666 179.179 177.584 -0.119 0.000 1.176 184 A CA 1.084 53.066 52.037 -0.091 0.000 0.834 184 A CB -0.871 17.994 19.000 -0.224 0.000 0.868 184 A HN 1.761 nan 8.150 nan 0.000 0.488 185 T N -1.597 112.904 114.554 -0.087 0.000 8.285 185 T HA -0.278 4.072 4.350 -0.000 0.000 0.317 185 T C 0.152 174.985 174.700 0.223 0.000 2.029 185 T CA 1.594 63.727 62.100 0.056 0.000 3.092 185 T CB -2.617 66.270 68.868 0.033 0.000 2.254 185 T HN 0.899 nan 8.240 nan 0.000 1.172 186 D N 1.508 121.936 120.400 0.047 0.000 2.433 186 D HA 0.302 4.941 4.640 -0.000 0.000 0.255 186 D C 1.831 178.132 176.300 0.003 0.000 1.226 186 D CA -0.335 53.701 54.000 0.061 0.000 1.015 186 D CB 0.758 41.511 40.800 -0.079 0.000 1.091 186 D HN 0.175 nan 8.370 nan 0.000 0.527 187 L N -0.406 120.853 121.223 0.061 0.000 1.971 187 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 187 L C 2.352 179.190 176.870 -0.053 0.000 1.072 187 L CA 1.786 56.577 54.840 -0.082 0.000 0.758 187 L CB -0.977 41.151 42.059 0.114 0.000 0.889 187 L HN 0.389 nan 8.230 nan 0.000 0.433 188 F N 0.140 120.098 119.950 0.012 0.000 2.171 188 F HA -0.182 4.345 4.527 0.000 0.000 0.300 188 F C 3.074 178.906 175.800 0.054 0.000 1.090 188 F CA 1.642 59.677 58.000 0.058 0.000 1.293 188 F CB -0.718 38.320 39.000 0.063 0.000 1.013 188 F HN 0.135 nan 8.300 nan 0.000 0.486 189 S N -0.697 115.112 115.700 0.182 0.000 2.402 189 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 189 S C 1.943 176.669 174.600 0.211 0.000 1.021 189 S CA 1.031 59.316 58.200 0.141 0.000 0.974 189 S CB -0.538 62.669 63.200 0.011 0.000 0.800 189 S HN 0.416 nan 8.310 nan 0.000 0.484 190 F N 1.237 121.185 119.950 -0.004 0.000 2.149 190 F HA 0.052 4.579 4.527 -0.000 0.000 0.294 190 F C 2.142 177.853 175.800 -0.148 0.000 1.095 190 F CA 1.836 59.693 58.000 -0.239 0.000 1.276 190 F CB -0.693 37.827 39.000 -0.799 0.000 1.023 190 F HN 0.299 nan 8.300 nan 0.000 0.480 191 H N 0.488 119.329 119.070 -0.381 0.000 2.422 191 H HA -0.066 4.490 4.556 -0.000 0.000 0.298 191 H C 2.031 177.182 175.328 -0.296 0.000 1.098 191 H CA 1.490 57.304 56.048 -0.390 0.000 1.315 191 H CB -0.355 29.268 29.762 -0.232 0.000 1.382 191 H HN 0.342 nan 8.280 nan 0.000 0.523 192 A N -0.567 122.158 122.820 -0.158 0.000 1.930 192 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 192 A C 2.287 179.818 177.584 -0.088 0.000 1.176 192 A CA 0.923 52.898 52.037 -0.103 0.000 0.632 192 A CB -1.046 17.986 19.000 0.053 0.000 0.819 192 A HN 0.538 nan 8.150 nan 0.000 0.445 193 F N 1.054 120.875 119.950 -0.215 0.000 2.293 193 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 193 F C 2.100 177.742 175.800 -0.264 0.000 1.086 193 F CA 1.231 59.146 58.000 -0.143 0.000 1.375 193 F CB -0.084 38.904 39.000 -0.021 0.000 1.045 193 F HN 0.230 nan 8.300 nan 0.000 0.516 194 G N -0.179 108.302 108.800 -0.532 0.000 2.464 194 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 194 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 194 G C 1.520 176.202 174.900 -0.364 0.000 1.138 194 G CA 0.489 45.262 45.100 -0.544 0.000 0.793 194 G HN 0.370 nan 8.290 nan 0.000 0.539 195 N N 0.174 118.682 118.700 -0.320 0.000 2.216 195 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 195 N C 2.123 177.607 175.510 -0.044 0.000 1.017 195 N CA 0.652 53.589 53.050 -0.189 0.000 0.861 195 N CB 0.013 38.372 38.487 -0.213 0.000 0.986 195 N HN 0.222 nan 8.380 nan 0.000 0.428 196 L N 1.530 122.718 121.223 -0.058 0.000 2.093 196 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 196 L C 2.281 179.297 176.870 0.244 0.000 1.085 196 L CA 1.481 56.413 54.840 0.154 0.000 0.755 196 L CB -0.819 41.324 42.059 0.141 0.000 0.904 196 L HN 0.093 nan 8.230 nan 0.000 0.435 197 A N -0.646 122.091 122.820 -0.138 0.000 1.930 197 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 197 A C 2.421 179.991 177.584 -0.023 0.000 1.175 197 A CA 1.570 53.494 52.037 -0.188 0.000 0.627 197 A CB -0.441 18.332 19.000 -0.378 0.000 0.815 197 A HN 0.477 nan 8.150 nan 0.000 0.443 198 R N -2.391 118.104 120.500 -0.007 0.000 2.093 198 R HA -0.133 4.207 4.340 -0.000 0.000 0.224 198 R C 1.997 178.361 176.300 0.107 0.000 1.101 198 R CA 1.249 57.359 56.100 0.016 0.000 0.979 198 R CB -0.381 29.912 30.300 -0.012 0.000 0.877 198 R HN 0.761 nan 8.270 nan 0.000 0.441 199 W N 1.031 122.327 121.300 -0.007 0.000 2.338 199 W HA -0.188 4.472 4.660 -0.000 0.000 0.304 199 W C 1.406 177.930 176.519 0.008 0.000 1.212 199 W CA 1.408 58.760 57.345 0.012 0.000 1.264 199 W CB -0.373 29.090 29.460 0.005 0.000 1.142 199 W HN -0.067 nan 8.180 nan 0.000 0.512 200 F N 0.607 120.503 119.950 -0.089 0.000 2.146 200 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 200 F C 2.245 177.649 175.800 -0.661 0.000 1.096 200 F CA 2.268 59.936 58.000 -0.553 0.000 1.275 200 F CB -1.058 37.752 39.000 -0.318 0.000 1.008 200 F HN -0.125 nan 8.300 nan 0.000 0.480 201 D N -0.317 119.978 120.400 -0.175 0.000 2.218 201 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 201 D C 2.123 178.281 176.300 -0.237 0.000 0.976 201 D CA 1.079 54.959 54.000 -0.201 0.000 0.853 201 D CB -0.001 40.731 40.800 -0.112 0.000 0.939 201 D HN 0.204 nan 8.370 nan 0.000 0.481 202 A N 0.803 123.477 122.820 -0.244 0.000 1.832 202 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 202 A C 2.204 179.676 177.584 -0.187 0.000 1.200 202 A CA 1.487 53.416 52.037 -0.179 0.000 0.610 202 A CB -1.293 17.632 19.000 -0.124 0.000 0.842 202 A HN 0.657 nan 8.150 nan 0.000 0.444 203 W N 0.029 121.045 121.300 -0.473 0.000 2.443 203 W HA 0.014 4.674 4.660 -0.000 0.000 0.296 203 W C 1.436 177.849 176.519 -0.178 0.000 1.202 203 W CA 1.151 58.282 57.345 -0.357 0.000 1.312 203 W CB -1.194 27.852 29.460 -0.690 0.000 1.120 203 W HN 0.099 nan 8.180 nan 0.000 0.536 204 V N 2.113 121.316 119.914 -1.185 0.000 2.317 204 V HA -0.367 3.753 4.120 -0.000 0.000 0.251 204 V C 2.742 178.655 176.094 -0.302 0.000 1.065 204 V CA 3.049 64.767 62.300 -0.969 0.000 1.049 204 V CB -1.591 29.652 31.823 -0.967 0.000 0.651 204 V HN 0.412 nan 8.190 nan 0.000 0.450 205 T N -1.656 112.761 114.554 -0.229 0.000 2.904 205 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 205 T C 1.895 176.596 174.700 0.001 0.000 1.059 205 T CA 1.853 63.897 62.100 -0.094 0.000 1.137 205 T CB -0.027 68.784 68.868 -0.094 0.000 0.879 205 T HN 0.618 nan 8.240 nan 0.000 0.467 206 Q N -0.968 118.866 119.800 0.057 0.000 2.046 206 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 206 Q C 2.061 178.164 176.000 0.172 0.000 0.975 206 Q CA 1.539 57.420 55.803 0.129 0.000 0.836 206 Q CB -0.372 28.497 28.738 0.219 0.000 0.896 206 Q HN 0.740 nan 8.270 nan 0.000 0.428 207 Y N 0.579 120.980 120.300 0.170 0.000 2.256 207 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 207 Y C 1.975 177.942 175.900 0.110 0.000 1.155 207 Y CA 1.500 59.703 58.100 0.171 0.000 1.203 207 Y CB -0.437 38.226 38.460 0.339 0.000 0.980 207 Y HN 0.252 nan 8.280 nan 0.000 0.530 208 A N 0.107 123.024 122.820 0.161 0.000 1.986 208 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 208 A C 2.030 179.599 177.584 -0.026 0.000 1.171 208 A CA 2.145 54.210 52.037 0.046 0.000 0.640 208 A CB -0.560 18.454 19.000 0.024 0.000 0.811 208 A HN 0.696 nan 8.150 nan 0.000 0.451 209 E N -0.618 119.563 120.200 -0.031 0.000 2.075 209 E HA 0.047 4.397 4.350 -0.000 0.000 0.190 209 E C 1.873 178.417 176.600 -0.093 0.000 0.969 209 E CA 0.587 56.959 56.400 -0.046 0.000 0.815 209 E CB -0.209 29.471 29.700 -0.033 0.000 0.776 209 E HN 0.621 nan 8.360 nan 0.000 0.457 210 I N 1.635 122.114 120.570 -0.151 0.000 2.194 210 I HA -0.330 3.840 4.170 -0.000 0.000 0.246 210 I C 2.737 178.752 176.117 -0.170 0.000 1.093 210 I CA 1.302 62.473 61.300 -0.215 0.000 1.355 210 I CB -0.413 37.373 38.000 -0.356 0.000 1.046 210 I HN 0.290 nan 8.210 nan 0.000 0.413 211 H N 1.045 119.894 119.070 -0.369 0.000 2.307 211 H HA -0.159 4.397 4.556 -0.000 0.000 0.303 211 H C 2.069 177.309 175.328 -0.146 0.000 1.073 211 H CA 2.013 57.940 56.048 -0.202 0.000 1.338 211 H CB -0.035 29.530 29.762 -0.328 0.000 1.389 211 H HN 0.369 nan 8.280 nan 0.000 0.503 212 E N -0.309 119.999 120.200 0.180 0.000 2.023 212 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 212 E C 2.422 178.997 176.600 -0.043 0.000 1.003 212 E CA 1.228 57.695 56.400 0.112 0.000 0.809 212 E CB -0.446 29.283 29.700 0.049 0.000 0.755 212 E HN 0.583 nan 8.360 nan 0.000 0.449 213 G N 0.484 109.236 108.800 -0.080 0.000 2.440 213 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 213 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 213 G C 0.919 175.712 174.900 -0.178 0.000 1.154 213 G CA 0.624 45.659 45.100 -0.108 0.000 0.767 213 G HN 0.219 nan 8.290 nan 0.000 0.552 217 E N -0.755 119.428 120.200 -0.028 0.000 2.358 217 E HA -0.044 4.305 4.350 -0.000 0.000 0.195 217 E C 1.313 178.008 176.600 0.158 0.000 1.010 217 E CA 1.065 57.486 56.400 0.035 0.000 0.856 217 E CB -0.086 29.599 29.700 -0.025 0.000 0.795 217 E HN 0.711 nan 8.360 nan 0.000 0.504 218 W N 1.134 122.337 121.300 -0.162 0.000 2.480 218 W HA 0.057 4.717 4.660 -0.000 0.000 0.299 218 W C 1.262 177.537 176.519 -0.407 0.000 1.187 218 W CA 0.909 58.064 57.345 -0.316 0.000 1.347 218 W CB -0.290 28.975 29.460 -0.324 0.000 1.121 218 W HN -0.029 nan 8.180 nan 0.000 0.533 219 K N 0.364 120.736 120.400 -0.046 0.000 2.218 219 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 219 K C 1.774 178.330 176.600 -0.074 0.000 1.046 219 K CA 1.727 57.931 56.287 -0.138 0.000 0.933 219 K CB -0.285 32.155 32.500 -0.100 0.000 0.728 219 K HN 0.091 nan 8.250 nan 0.000 0.454 220 K N 0.069 120.484 120.400 0.025 0.000 2.360 220 K HA -0.157 4.163 4.320 -0.000 0.000 0.201 220 K C 0.876 177.588 176.600 0.187 0.000 1.046 220 K CA 1.269 57.618 56.287 0.104 0.000 0.945 220 K CB 0.050 32.640 32.500 0.150 0.000 0.750 220 K HN 0.454 nan 8.250 nan 0.000 0.464 221 Y N -3.271 117.073 120.300 0.074 0.000 2.830 221 Y HA 0.415 4.965 4.550 -0.000 0.000 0.255 221 Y C -0.444 175.511 175.900 0.092 0.000 1.130 221 Y CA -1.002 57.141 58.100 0.072 0.000 1.217 221 Y CB 0.466 38.969 38.460 0.071 0.000 1.296 221 Y HN -0.155 nan 8.280 nan 0.000 0.571 222 S N 0.719 116.261 115.700 -0.264 0.000 2.545 222 S HA 0.642 5.111 4.470 -0.000 0.000 0.259 222 S C 0.502 174.924 174.600 -0.297 0.000 1.092 222 S CA 0.080 58.126 58.200 -0.257 0.000 1.054 222 S CB 0.599 63.603 63.200 -0.326 0.000 1.146 222 S HN 0.651 nan 8.310 nan 0.000 0.447 223 A N 3.003 125.712 122.820 -0.186 0.000 2.015 223 A HA 0.101 4.421 4.320 -0.000 0.000 0.219 223 A C 0.874 178.320 177.584 -0.231 0.000 1.163 223 A CA 0.970 52.898 52.037 -0.181 0.000 0.646 223 A CB -0.260 18.675 19.000 -0.109 0.000 0.806 223 A HN 0.708 nan 8.150 nan 0.000 0.448 224 D N -0.115 120.147 120.400 -0.231 0.000 2.608 224 D HA 0.281 4.921 4.640 -0.000 0.000 0.224 224 D C 0.530 176.574 176.300 -0.426 0.000 1.123 224 D CA 0.308 54.165 54.000 -0.237 0.000 1.030 224 D CB 0.892 41.611 40.800 -0.135 0.000 1.093 224 D HN 0.074 nan 8.370 nan 0.000 0.497 225 V N 1.592 121.187 119.914 -0.531 0.000 3.294 225 V HA -0.033 4.087 4.120 -0.000 0.000 0.255 225 V C 1.587 177.376 176.094 -0.508 0.000 1.528 225 V CA 0.111 61.904 62.300 -0.846 0.000 1.086 225 V CB 0.366 31.462 31.823 -1.211 0.000 0.906 225 V HN 0.114 nan 8.190 nan 0.000 0.433 226 E N 1.661 121.663 120.200 -0.330 0.000 2.097 226 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 226 E C 1.919 178.420 176.600 -0.165 0.000 1.000 226 E CA 1.902 58.178 56.400 -0.207 0.000 0.804 226 E CB -0.289 29.321 29.700 -0.150 0.000 0.740 226 E HN 0.694 nan 8.360 nan 0.000 0.454 227 A N 0.342 123.065 122.820 -0.162 0.000 2.229 227 A HA 0.067 4.387 4.320 -0.000 0.000 0.211 227 A C 1.921 179.436 177.584 -0.116 0.000 1.193 227 A CA 0.335 52.307 52.037 -0.108 0.000 0.879 227 A CB 0.130 19.087 19.000 -0.072 0.000 0.911 227 A HN -0.001 nan 8.150 nan 0.000 0.492 228 K N -0.070 120.219 120.400 -0.184 0.000 2.362 228 K HA -0.036 4.284 4.320 -0.000 0.000 0.200 228 K C 1.682 178.235 176.600 -0.079 0.000 1.046 228 K CA 1.744 57.947 56.287 -0.140 0.000 0.952 228 K CB -0.434 31.909 32.500 -0.263 0.000 0.753 228 K HN 0.329 nan 8.250 nan 0.000 0.466 229 T N -1.125 113.347 114.554 -0.137 0.000 3.057 229 T HA 0.090 4.440 4.350 -0.000 0.000 0.254 229 T C 1.698 176.351 174.700 -0.078 0.000 1.094 229 T CA 0.175 62.248 62.100 -0.045 0.000 1.088 229 T CB -0.122 68.704 68.868 -0.069 0.000 0.934 229 T HN 0.183 nan 8.240 nan 0.000 0.497 230 R N 1.218 121.651 120.500 -0.111 0.000 2.091 230 R HA -0.027 4.313 4.340 -0.000 0.000 0.238 230 R C -0.645 175.417 176.300 -0.395 0.000 1.136 230 R CA 1.714 57.718 56.100 -0.160 0.000 0.959 230 R CB -1.002 29.246 30.300 -0.087 0.000 0.856 230 R HN 0.415 nan 8.270 nan 0.000 0.437 231 P HA -0.124 nan 4.420 nan 0.000 0.223 231 P C -0.158 176.936 177.300 -0.343 0.000 1.144 231 P CA 1.166 63.968 63.100 -0.497 0.000 0.783 231 P CB -0.071 31.552 31.700 -0.129 0.000 0.771 232 L N 0.229 121.322 121.223 -0.217 0.000 2.262 232 L HA 0.386 4.726 4.340 -0.000 0.000 0.288 232 L C 0.942 177.716 176.870 -0.160 0.000 1.035 232 L CA -0.844 53.903 54.840 -0.155 0.000 0.820 232 L CB 1.061 43.018 42.059 -0.171 0.000 1.204 232 L HN -0.334 nan 8.230 nan 0.000 0.424 233 R N 3.790 124.237 120.500 -0.088 0.000 3.491 233 R HA 0.146 4.486 4.340 -0.000 0.000 0.186 233 R C -0.443 175.825 176.300 -0.052 0.000 1.737 233 R CA -0.042 56.047 56.100 -0.019 0.000 1.218 233 R CB -0.402 29.937 30.300 0.066 0.000 1.301 233 R HN 0.556 nan 8.270 nan 0.000 0.703 234 L N 1.581 122.759 121.223 -0.076 0.000 2.530 234 L HA 0.049 4.389 4.340 -0.000 0.000 0.273 234 L C 1.337 178.224 176.870 0.030 0.000 1.141 234 L CA 0.542 55.364 54.840 -0.030 0.000 0.905 234 L CB 0.716 42.794 42.059 0.033 0.000 1.202 234 L HN 0.839 nan 8.230 nan 0.000 0.473 235 G N 2.049 110.870 108.800 0.034 0.000 2.157 235 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.239 235 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.239 235 G C 0.593 175.463 174.900 -0.050 0.000 0.982 235 G CA -0.079 45.015 45.100 -0.009 0.000 0.650 235 G HN 1.344 nan 8.290 nan 0.000 0.527 236 G N -0.468 108.331 108.800 -0.001 0.000 2.512 236 G HA2 0.130 4.090 3.960 -0.000 0.000 0.240 236 G HA3 0.130 4.090 3.960 -0.000 0.000 0.240 236 G C 0.505 175.448 174.900 0.073 0.000 1.246 236 G CA 0.825 45.959 45.100 0.057 0.000 0.919 236 G HN 1.763 nan 8.290 nan 0.000 0.577 237 F N 0.781 120.726 119.950 -0.007 0.000 2.731 237 F HA 0.547 5.074 4.527 -0.000 0.000 0.304 237 F C 1.094 176.884 175.800 -0.015 0.000 1.133 237 F CA 0.685 58.684 58.000 -0.002 0.000 1.380 237 F CB -0.160 38.833 39.000 -0.012 0.000 1.079 237 F HN 0.539 nan 8.300 nan 0.000 0.550 238 D N -3.137 116.960 120.400 -0.504 0.000 2.107 238 D HA 0.258 4.898 4.640 -0.000 0.000 0.458 238 D C 1.500 177.643 176.300 -0.262 0.000 0.958 238 D CA 0.534 54.284 54.000 -0.416 0.000 0.966 238 D CB 0.030 40.427 40.800 -0.672 0.000 1.526 238 D HN 0.222 nan 8.370 nan 0.000 0.505 239 G N 0.374 109.027 108.800 -0.245 0.000 2.352 239 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.204 239 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.204 239 G C 1.086 175.902 174.900 -0.140 0.000 1.004 239 G CA 0.270 45.287 45.100 -0.138 0.000 0.648 239 G HN 0.133 nan 8.290 nan 0.000 0.491 240 E N 1.296 121.371 120.200 -0.208 0.000 2.233 240 E HA 0.133 4.482 4.350 -0.000 0.000 0.199 240 E C 1.736 178.283 176.600 -0.088 0.000 1.004 240 E CA 1.907 58.215 56.400 -0.152 0.000 0.819 240 E CB -0.442 29.099 29.700 -0.265 0.000 0.738 240 E HN 1.935 nan 8.360 nan 0.000 0.478 241 G N 0.302 109.045 108.800 -0.095 0.000 2.610 241 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.304 241 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.304 241 G C -0.790 174.111 174.900 0.000 0.000 1.309 241 G CA -0.369 44.707 45.100 -0.040 0.000 0.906 241 G HN 0.200 nan 8.290 nan 0.000 0.521 242 L N 0.855 122.094 121.223 0.027 0.000 2.513 242 L HA 0.552 4.892 4.340 -0.000 0.000 0.272 242 L C 1.038 178.012 176.870 0.172 0.000 1.187 242 L CA 0.504 55.412 54.840 0.114 0.000 0.895 242 L CB 0.381 42.507 42.059 0.112 0.000 1.147 242 L HN 0.788 nan 8.230 nan 0.000 0.483 243 R N 4.598 125.233 120.500 0.225 0.000 2.387 243 R HA 0.222 4.562 4.340 -0.000 0.000 0.314 243 R C -1.565 174.874 176.300 0.233 0.000 0.958 243 R CA -0.754 55.470 56.100 0.206 0.000 0.846 243 R CB 0.799 31.194 30.300 0.157 0.000 1.147 243 R HN 0.664 nan 8.270 nan 0.000 0.447 244 Y N 5.135 125.417 120.300 -0.028 0.000 2.336 244 Y HA 0.132 4.682 4.550 -0.000 0.000 0.335 244 Y C 0.043 175.785 175.900 -0.263 0.000 1.046 244 Y CA -0.442 57.449 58.100 -0.348 0.000 1.198 244 Y CB 1.052 39.308 38.460 -0.339 0.000 1.182 244 Y HN 0.709 nan 8.280 nan 0.000 0.502 245 L N 4.620 125.431 121.223 -0.688 0.000 2.253 245 L HA 0.413 4.753 4.340 -0.000 0.000 0.205 245 L C 1.238 177.635 176.870 -0.789 0.000 1.078 245 L CA 1.285 55.790 54.840 -0.557 0.000 0.805 245 L CB -0.785 41.057 42.059 -0.361 0.000 0.963 245 L HN 0.965 nan 8.230 nan 0.000 0.459 246 G N -2.299 105.688 108.800 -1.356 0.000 2.339 246 G HA2 0.147 4.106 3.960 -0.000 0.000 0.275 246 G HA3 0.147 4.106 3.960 -0.000 0.000 0.275 246 G C -1.779 172.897 174.900 -0.374 0.000 1.323 246 G CA -0.241 44.316 45.100 -0.906 0.000 0.927 246 G HN 0.074 nan 8.290 nan 0.000 0.486 247 Y N -1.611 118.540 120.300 -0.249 0.000 2.634 247 Y HA 0.920 5.470 4.550 0.000 0.000 0.340 247 Y C -0.105 175.657 175.900 -0.229 0.000 1.058 247 Y CA -0.998 57.014 58.100 -0.148 0.000 1.081 247 Y CB 1.541 39.971 38.460 -0.049 0.000 1.295 247 Y HN 0.691 nan 8.280 nan 0.000 0.487 248 T N 1.034 115.481 114.554 -0.178 0.000 2.896 248 T HA 0.600 4.950 4.350 -0.000 0.000 0.297 248 T C -0.865 173.656 174.700 -0.298 0.000 1.108 248 T CA -0.680 61.236 62.100 -0.307 0.000 1.004 248 T CB 1.677 70.457 68.868 -0.146 0.000 1.159 248 T HN 0.935 nan 8.240 nan 0.000 0.499 249 T N 0.456 114.747 114.554 -0.440 0.000 2.918 249 T HA 0.847 5.196 4.350 -0.000 0.000 0.286 249 T C -0.740 173.835 174.700 -0.209 0.000 1.026 249 T CA -0.736 61.108 62.100 -0.426 0.000 1.031 249 T CB 0.929 69.348 68.868 -0.748 0.000 1.046 249 T HN 0.196 nan 8.240 nan 0.000 0.479 250 L N 0.915 122.061 121.223 -0.128 0.000 2.260 250 L HA 0.642 4.982 4.340 -0.000 0.000 0.265 250 L C 1.083 177.966 176.870 0.022 0.000 1.015 250 L CA -0.656 54.177 54.840 -0.013 0.000 0.826 250 L CB 1.580 43.677 42.059 0.063 0.000 1.373 250 L HN 0.828 nan 8.230 nan 0.000 0.450 251 E N -0.701 119.547 120.200 0.079 0.000 2.476 251 E HA 0.120 4.470 4.350 -0.000 0.000 0.196 251 E C -0.448 176.276 176.600 0.207 0.000 1.029 251 E CA -0.140 56.321 56.400 0.102 0.000 0.896 251 E CB -0.007 29.727 29.700 0.057 0.000 1.012 251 E HN 0.354 nan 8.360 nan 0.000 0.475 252 Y N -1.398 118.930 120.300 0.047 0.000 2.849 252 Y HA -0.413 4.137 4.550 -0.000 0.000 0.459 252 Y C 0.262 176.192 175.900 0.050 0.000 1.175 252 Y CA 0.988 59.122 58.100 0.057 0.000 2.500 252 Y CB -1.512 36.986 38.460 0.065 0.000 1.208 252 Y HN -0.031 nan 8.280 nan 0.000 0.638 263 L N -0.952 120.296 121.223 0.042 0.000 2.334 263 L HA 0.739 5.079 4.340 -0.000 0.000 0.277 263 L C -0.012 176.932 176.870 0.124 0.000 1.075 263 L CA -0.703 54.180 54.840 0.071 0.000 0.804 263 L CB 0.592 42.682 42.059 0.051 0.000 1.174 263 L HN 0.245 nan 8.230 nan 0.000 0.438 264 V N 1.850 121.890 119.914 0.209 0.000 2.607 264 V HA 0.912 5.032 4.120 -0.000 0.000 0.289 264 V C 0.804 177.018 176.094 0.200 0.000 1.053 264 V CA 0.288 62.734 62.300 0.245 0.000 0.996 264 V CB 0.518 32.585 31.823 0.407 0.000 0.995 264 V HN 1.182 nan 8.190 nan 0.000 0.476 265 G N 2.033 110.933 108.800 0.167 0.000 2.556 265 G HA2 0.668 4.628 3.960 -0.000 0.000 0.294 265 G HA3 0.668 4.628 3.960 -0.000 0.000 0.294 265 G C -0.588 174.436 174.900 0.207 0.000 1.516 265 G CA 0.181 45.381 45.100 0.166 0.000 0.824 265 G HN 1.234 nan 8.290 nan 0.000 0.535 266 A N 0.313 123.304 122.820 0.284 0.000 2.455 266 A HA 0.409 4.729 4.320 -0.000 0.000 0.233 266 A C 0.896 178.721 177.584 0.401 0.000 0.968 266 A CA 0.440 52.672 52.037 0.325 0.000 1.189 266 A CB -0.527 18.748 19.000 0.459 0.000 1.175 266 A HN 1.380 nan 8.150 nan 0.000 0.451 267 F N 1.926 121.999 119.950 0.205 0.000 2.184 267 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 267 F C 1.924 177.817 175.800 0.155 0.000 1.076 267 F CA 2.447 60.561 58.000 0.190 0.000 1.295 267 F CB -0.029 39.036 39.000 0.108 0.000 1.026 267 F HN 0.476 nan 8.300 nan 0.000 0.494 268 E N 0.927 121.184 120.200 0.096 0.000 2.085 268 E HA -0.264 4.085 4.350 -0.000 0.000 0.194 268 E C 1.874 178.386 176.600 -0.147 0.000 0.994 268 E CA 1.937 58.302 56.400 -0.058 0.000 0.801 268 E CB -0.227 29.473 29.700 0.001 0.000 0.743 268 E HN 0.572 nan 8.360 nan 0.000 0.453 269 R N -1.667 118.735 120.500 -0.162 0.000 2.507 269 R HA 0.224 4.564 4.340 -0.000 0.000 0.298 269 R C 0.065 175.961 176.300 -0.672 0.000 0.999 269 R CA 0.109 55.978 56.100 -0.384 0.000 1.082 269 R CB 0.059 30.089 30.300 -0.450 0.000 1.246 269 R HN 0.083 nan 8.270 nan 0.000 0.553 270 F N -0.561 119.323 119.950 -0.109 0.000 2.975 270 F HA 0.353 4.880 4.527 -0.000 0.000 0.366 270 F C 1.969 177.770 175.800 0.002 0.000 1.071 270 F CA -1.067 56.851 58.000 -0.136 0.000 1.102 270 F CB 0.178 39.169 39.000 -0.015 0.000 1.176 270 F HN -0.071 nan 8.300 nan 0.000 0.545 271 R N 1.112 121.555 120.500 -0.095 0.000 2.136 271 R HA -0.196 4.144 4.340 -0.000 0.000 0.242 271 R C 2.254 178.572 176.300 0.028 0.000 1.131 271 R CA 2.357 58.235 56.100 -0.371 0.000 0.937 271 R CB -1.039 28.788 30.300 -0.789 0.000 0.863 271 R HN 0.374 nan 8.270 nan 0.000 0.435 272 G N 0.270 109.058 108.800 -0.021 0.000 2.459 272 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 272 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 272 G C 1.565 176.528 174.900 0.106 0.000 1.183 272 G CA 0.900 46.026 45.100 0.043 0.000 0.776 272 G HN 0.367 nan 8.290 nan 0.000 0.552 273 R N -1.000 119.538 120.500 0.062 0.000 2.159 273 R HA -0.000 4.339 4.340 -0.000 0.000 0.237 273 R C 2.231 178.688 176.300 0.262 0.000 1.131 273 R CA 0.870 57.027 56.100 0.095 0.000 0.982 273 R CB -0.340 29.873 30.300 -0.146 0.000 0.868 273 R HN 0.397 nan 8.270 nan 0.000 0.453 274 F N 0.067 120.187 119.950 0.285 0.000 2.022 274 F HA -0.115 4.412 4.527 0.000 0.000 0.293 274 F C 2.506 178.374 175.800 0.114 0.000 1.142 274 F CA 1.586 59.754 58.000 0.279 0.000 1.177 274 F CB -0.821 38.294 39.000 0.192 0.000 0.982 274 F HN 0.007 nan 8.300 nan 0.000 0.473 275 A N -0.098 122.916 122.820 0.324 0.000 2.032 275 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 275 A C 2.282 179.989 177.584 0.205 0.000 1.165 275 A CA 1.771 53.962 52.037 0.257 0.000 0.645 275 A CB -1.407 17.812 19.000 0.364 0.000 0.807 275 A HN 0.391 nan 8.150 nan 0.000 0.453 276 A N -0.706 122.228 122.820 0.190 0.000 1.933 276 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 276 A C 1.966 179.618 177.584 0.114 0.000 1.175 276 A CA 1.985 54.104 52.037 0.137 0.000 0.628 276 A CB -0.323 18.752 19.000 0.124 0.000 0.814 276 A HN 0.511 nan 8.150 nan 0.000 0.444 277 E N -0.548 119.740 120.200 0.148 0.000 2.170 277 E HA 0.201 4.551 4.350 -0.000 0.000 0.191 277 E C 1.982 178.594 176.600 0.019 0.000 0.981 277 E CA 0.844 57.274 56.400 0.049 0.000 0.830 277 E CB -0.247 29.463 29.700 0.017 0.000 0.775 277 E HN 0.483 nan 8.360 nan 0.000 0.470 278 A N 0.698 123.631 122.820 0.189 0.000 2.019 278 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 278 A C 2.014 179.708 177.584 0.183 0.000 1.164 278 A CA 1.279 53.456 52.037 0.233 0.000 0.644 278 A CB -0.299 18.795 19.000 0.156 0.000 0.805 278 A HN 0.107 nan 8.150 nan 0.000 0.449 279 E N 0.023 120.299 120.200 0.127 0.000 2.122 279 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 279 E C 2.186 178.793 176.600 0.012 0.000 0.977 279 E CA 0.452 56.908 56.400 0.094 0.000 0.820 279 E CB -0.203 29.550 29.700 0.089 0.000 0.770 279 E HN 0.614 nan 8.360 nan 0.000 0.462 280 R N 0.219 120.703 120.500 -0.027 0.000 2.127 280 R HA -0.064 4.276 4.340 -0.000 0.000 0.238 280 R C 2.433 178.648 176.300 -0.142 0.000 1.134 280 R CA 0.977 57.032 56.100 -0.075 0.000 0.975 280 R CB -0.190 30.058 30.300 -0.087 0.000 0.865 280 R HN 0.212 nan 8.270 nan 0.000 0.447 281 I N -0.500 119.935 120.570 -0.225 0.000 2.193 281 I HA -0.238 3.932 4.170 -0.000 0.000 0.240 281 I C 2.464 178.386 176.117 -0.326 0.000 1.084 281 I CA 0.963 62.015 61.300 -0.414 0.000 1.365 281 I CB -0.373 37.152 38.000 -0.792 0.000 1.064 281 I HN 0.118 nan 8.210 nan 0.000 0.410 282 S N 1.077 116.685 115.700 -0.153 0.000 2.402 282 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 282 S C 1.731 176.321 174.600 -0.017 0.000 1.030 282 S CA 1.660 59.877 58.200 0.029 0.000 1.003 282 S CB -0.364 62.928 63.200 0.155 0.000 0.813 282 S HN 0.415 nan 8.310 nan 0.000 0.477 283 N N 0.565 119.236 118.700 -0.048 0.000 2.409 283 N HA 0.087 4.827 4.740 -0.000 0.000 0.179 283 N C 1.628 177.096 175.510 -0.070 0.000 1.032 283 N CA 0.869 53.892 53.050 -0.045 0.000 0.898 283 N CB -0.326 38.137 38.487 -0.040 0.000 0.971 283 N HN 0.338 nan 8.380 nan 0.000 0.441 284 S N 0.475 116.109 115.700 -0.110 0.000 2.446 284 S HA 0.112 4.582 4.470 -0.000 0.000 0.225 284 S C 1.035 175.555 174.600 -0.134 0.000 1.016 284 S CA 0.218 58.338 58.200 -0.133 0.000 0.943 284 S CB 0.385 63.486 63.200 -0.166 0.000 0.786 284 S HN 0.095 nan 8.310 nan 0.000 0.508 285 L N 1.358 122.519 121.223 -0.104 0.000 2.569 285 L HA 0.397 4.737 4.340 -0.000 0.000 0.247 285 L C 1.374 178.239 176.870 -0.008 0.000 1.135 285 L CA -0.043 54.766 54.840 -0.051 0.000 0.812 285 L CB -0.201 41.873 42.059 0.025 0.000 1.431 285 L HN 0.281 nan 8.230 nan 0.000 0.499 286 S N 0.510 116.229 115.700 0.031 0.000 2.587 286 S HA -0.109 4.361 4.470 -0.000 0.000 0.257 286 S C 1.116 175.757 174.600 0.068 0.000 1.397 286 S CA 0.733 58.967 58.200 0.056 0.000 0.983 286 S CB 0.229 63.483 63.200 0.090 0.000 0.885 286 S HN 0.716 nan 8.310 nan 0.000 0.556 287 K N 0.229 120.683 120.400 0.090 0.000 2.167 287 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 287 K C 1.430 178.015 176.600 -0.026 0.000 1.052 287 K CA 1.401 57.697 56.287 0.016 0.000 0.956 287 K CB -0.566 31.916 32.500 -0.029 0.000 0.735 287 K HN 0.779 nan 8.250 nan 0.000 0.451 288 H N 1.195 120.270 119.070 0.009 0.000 2.556 288 H HA 0.191 4.747 4.556 -0.000 0.000 0.268 288 H C -0.014 175.331 175.328 0.029 0.000 0.996 288 H CA 0.097 56.156 56.048 0.020 0.000 1.157 288 H CB 0.190 29.966 29.762 0.024 0.000 1.355 288 H HN 0.052 nan 8.280 nan 0.000 0.597 289 S N 1.593 117.374 115.700 0.135 0.000 2.515 289 S HA 0.004 4.474 4.470 -0.000 0.000 0.285 289 S C 0.462 175.108 174.600 0.076 0.000 1.265 289 S CA -0.229 58.039 58.200 0.114 0.000 1.079 289 S CB 0.049 63.325 63.200 0.126 0.000 0.877 289 S HN 0.393 nan 8.310 nan 0.000 0.493 290 N N 1.103 119.825 118.700 0.036 0.000 2.430 290 N HA 0.341 5.080 4.740 -0.000 0.000 0.298 290 N C -0.180 175.313 175.510 -0.028 0.000 1.130 290 N CA -0.360 52.692 53.050 0.004 0.000 0.894 290 N CB 1.856 40.337 38.487 -0.011 0.000 1.209 290 N HN 0.552 nan 8.380 nan 0.000 0.503 291 S N -0.672 115.043 115.700 0.024 0.000 2.751 291 S HA 0.099 4.569 4.470 -0.000 0.000 0.247 291 S C 0.586 175.236 174.600 0.083 0.000 1.103 291 S CA -0.595 57.647 58.200 0.071 0.000 1.090 291 S CB -0.641 62.704 63.200 0.243 0.000 0.928 291 S HN 0.605 nan 8.310 nan 0.000 0.502 292 T N 0.513 115.046 114.554 -0.035 0.000 2.619 292 T HA 0.385 4.735 4.350 -0.000 0.000 0.330 292 T C 0.063 174.663 174.700 -0.167 0.000 1.037 292 T CA -0.382 61.687 62.100 -0.051 0.000 1.005 292 T CB 0.287 69.101 68.868 -0.091 0.000 1.084 292 T HN 0.608 nan 8.240 nan 0.000 0.521 293 L N 1.946 122.998 121.223 -0.286 0.000 2.337 293 L HA 0.324 4.664 4.340 -0.000 0.000 0.269 293 L C 0.815 177.427 176.870 -0.430 0.000 1.018 293 L CA -0.691 53.753 54.840 -0.660 0.000 0.876 293 L CB 0.046 41.737 42.059 -0.614 0.000 1.236 293 L HN 0.600 nan 8.230 nan 0.000 0.436 294 L N 3.587 124.568 121.223 -0.403 0.000 2.189 294 L HA 0.162 4.502 4.340 -0.000 0.000 0.214 294 L C 1.203 177.954 176.870 -0.200 0.000 1.097 294 L CA 1.429 56.121 54.840 -0.246 0.000 0.764 294 L CB -2.100 39.832 42.059 -0.211 0.000 0.900 294 L HN 0.877 nan 8.230 nan 0.000 0.436 295 G N -2.368 106.250 108.800 -0.304 0.000 2.368 295 G HA2 0.159 4.119 3.960 -0.000 0.000 0.302 295 G HA3 0.159 4.119 3.960 -0.000 0.000 0.302 295 G C -1.654 173.035 174.900 -0.351 0.000 1.329 295 G CA -0.899 44.087 45.100 -0.190 0.000 0.935 295 G HN 0.240 nan 8.290 nan 0.000 0.590 296 H N -1.372 117.594 119.070 -0.173 0.000 2.466 296 H HA 0.629 5.185 4.556 -0.000 0.000 0.338 296 H C -0.259 175.001 175.328 -0.114 0.000 1.091 296 H CA -0.626 55.304 56.048 -0.196 0.000 1.207 296 H CB 2.029 31.662 29.762 -0.215 0.000 1.466 296 H HN 0.389 nan 8.280 nan 0.000 0.493 297 V N 6.074 125.984 119.914 -0.007 0.000 2.313 297 V HA 0.310 4.430 4.120 -0.000 0.000 0.278 297 V C -2.057 174.007 176.094 -0.050 0.000 1.017 297 V CA -1.496 60.800 62.300 -0.006 0.000 0.823 297 V CB 1.102 32.943 31.823 0.030 0.000 1.010 297 V HN 0.720 nan 8.190 nan 0.000 0.443 298 P HA 0.608 nan 4.420 nan 0.000 0.280 298 P C -0.971 176.177 177.300 -0.253 0.000 1.272 298 P CA -0.089 62.913 63.100 -0.162 0.000 0.819 298 P CB 2.159 33.758 31.700 -0.167 0.000 1.122 334 Y N -1.572 118.747 120.300 0.032 0.000 2.507 334 Y HA 0.586 5.136 4.550 -0.000 0.000 0.254 334 Y C 1.520 177.437 175.900 0.029 0.000 1.171 334 Y CA 0.311 58.431 58.100 0.033 0.000 1.238 334 Y CB -0.521 37.968 38.460 0.049 0.000 1.148 334 Y HN 0.518 nan 8.280 nan 0.000 0.525 335 A N 2.080 124.785 122.820 -0.192 0.000 2.009 335 A HA -0.346 3.974 4.320 -0.000 0.000 0.222 335 A C 2.185 179.794 177.584 0.041 0.000 1.175 335 A CA 2.297 54.265 52.037 -0.114 0.000 0.651 335 A CB -0.695 18.221 19.000 -0.140 0.000 0.815 335 A HN 0.771 nan 8.150 nan 0.000 0.459 336 E N -0.503 119.731 120.200 0.057 0.000 2.077 336 E HA -0.277 4.072 4.350 -0.000 0.000 0.193 336 E C 1.899 178.550 176.600 0.086 0.000 0.989 336 E CA 1.525 57.962 56.400 0.062 0.000 0.800 336 E CB -0.268 29.463 29.700 0.052 0.000 0.746 336 E HN 0.435 nan 8.360 nan 0.000 0.452 337 K N 1.098 121.583 120.400 0.142 0.000 2.057 337 K HA 0.023 4.343 4.320 -0.000 0.000 0.206 337 K C 1.991 178.668 176.600 0.129 0.000 1.050 337 K CA 1.002 57.366 56.287 0.128 0.000 0.935 337 K CB -0.286 32.297 32.500 0.139 0.000 0.715 337 K HN 0.299 nan 8.250 nan 0.000 0.439 338 I N 0.058 120.747 120.570 0.199 0.000 2.500 338 I HA -0.188 3.982 4.170 -0.000 0.000 0.252 338 I C 1.292 177.463 176.117 0.090 0.000 1.142 338 I CA 1.069 62.471 61.300 0.171 0.000 1.451 338 I CB -0.003 38.156 38.000 0.263 0.000 1.093 338 I HN 0.201 nan 8.210 nan 0.000 0.430 339 N N -0.152 118.586 118.700 0.065 0.000 2.331 339 N HA -0.171 4.569 4.740 -0.000 0.000 0.180 339 N C 1.975 177.430 175.510 -0.091 0.000 1.019 339 N CA 1.179 54.233 53.050 0.007 0.000 0.881 339 N CB 0.033 38.565 38.487 0.075 0.000 0.972 339 N HN 0.282 nan 8.380 nan 0.000 0.435 340 S N -0.673 115.013 115.700 -0.024 0.000 2.353 340 S HA -0.100 4.370 4.470 -0.000 0.000 0.222 340 S C 1.904 176.463 174.600 -0.068 0.000 1.035 340 S CA 1.376 59.554 58.200 -0.038 0.000 1.025 340 S CB -0.520 62.682 63.200 0.003 0.000 0.902 340 S HN 0.112 nan 8.310 nan 0.000 0.440 341 V N 2.505 122.401 119.914 -0.030 0.000 2.287 341 V HA -0.173 3.947 4.120 -0.000 0.000 0.248 341 V C 2.983 179.065 176.094 -0.021 0.000 1.053 341 V CA 1.896 64.189 62.300 -0.012 0.000 1.027 341 V CB -1.593 30.255 31.823 0.041 0.000 0.646 341 V HN 0.655 nan 8.190 nan 0.000 0.447 342 A N 0.117 122.887 122.820 -0.085 0.000 1.883 342 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 342 A C 2.476 179.782 177.584 -0.463 0.000 1.186 342 A CA 2.490 54.416 52.037 -0.186 0.000 0.624 342 A CB -1.012 17.771 19.000 -0.363 0.000 0.822 342 A HN 0.612 nan 8.150 nan 0.000 0.444 343 A N 0.345 122.745 122.820 -0.700 0.000 1.873 343 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 343 A C 1.991 179.523 177.584 -0.088 0.000 1.193 343 A CA 1.932 53.702 52.037 -0.446 0.000 0.629 343 A CB -0.849 18.026 19.000 -0.207 0.000 0.826 343 A HN 0.626 nan 8.150 nan 0.000 0.447 344 N N 0.089 118.756 118.700 -0.055 0.000 2.061 344 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 344 N C 1.797 177.348 175.510 0.069 0.000 1.030 344 N CA 1.908 54.963 53.050 0.007 0.000 0.856 344 N CB -0.596 37.876 38.487 -0.024 0.000 1.023 344 N HN 0.305 nan 8.380 nan 0.000 0.424 345 V N 0.847 120.827 119.914 0.110 0.000 2.392 345 V HA -0.250 3.869 4.120 -0.000 0.000 0.249 345 V C 2.059 178.336 176.094 0.306 0.000 1.059 345 V CA 1.447 63.876 62.300 0.217 0.000 1.051 345 V CB -0.826 31.228 31.823 0.385 0.000 0.658 345 V HN 0.304 nan 8.190 nan 0.000 0.455 346 Y N 1.276 121.638 120.300 0.104 0.000 2.114 346 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 346 Y C 2.724 178.713 175.900 0.148 0.000 1.143 346 Y CA 2.361 60.459 58.100 -0.003 0.000 1.135 346 Y CB -0.091 38.279 38.460 -0.150 0.000 0.980 346 Y HN 0.139 nan 8.280 nan 0.000 0.499 347 K N 0.327 120.965 120.400 0.398 0.000 2.286 347 K HA -0.214 4.106 4.320 -0.000 0.000 0.203 347 K C 1.904 178.620 176.600 0.193 0.000 1.045 347 K CA 1.120 57.579 56.287 0.287 0.000 0.935 347 K CB -0.301 32.294 32.500 0.157 0.000 0.737 347 K HN 0.435 nan 8.250 nan 0.000 0.460 348 A N 0.867 123.776 122.820 0.148 0.000 1.832 348 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 348 A C 2.052 179.654 177.584 0.030 0.000 1.204 348 A CA 1.140 53.222 52.037 0.075 0.000 0.606 348 A CB -0.731 18.294 19.000 0.041 0.000 0.849 348 A HN 0.296 nan 8.150 nan 0.000 0.445 349 L N -1.765 119.457 121.223 -0.001 0.000 2.127 349 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 349 L C -0.106 176.397 176.870 -0.611 0.000 1.089 349 L CA 0.791 55.452 54.840 -0.299 0.000 0.757 349 L CB -0.203 41.680 42.059 -0.293 0.000 0.899 349 L HN 0.369 nan 8.230 nan 0.000 0.434 350 F N -0.770 119.133 119.950 -0.078 0.000 2.564 350 F HA 0.295 4.822 4.527 -0.000 0.000 0.368 350 F C -1.570 174.277 175.800 0.078 0.000 1.127 350 F CA -1.884 56.095 58.000 -0.036 0.000 1.170 350 F CB 0.613 39.540 39.000 -0.121 0.000 1.397 350 F HN -0.195 nan 8.300 nan 0.000 0.493 351 P HA -0.064 nan 4.420 nan 0.000 0.224 351 P C 0.028 177.417 177.300 0.148 0.000 1.157 351 P CA 0.985 64.173 63.100 0.147 0.000 0.799 351 P CB 0.282 32.042 31.700 0.102 0.000 0.809 352 N N 0.175 118.970 118.700 0.159 0.000 2.441 352 N HA 0.073 4.813 4.740 -0.000 0.000 0.225 352 N C 0.142 175.736 175.510 0.140 0.000 1.208 352 N CA -0.039 53.091 53.050 0.133 0.000 0.847 352 N CB 0.025 38.585 38.487 0.122 0.000 1.121 352 N HN 0.252 nan 8.380 nan 0.000 0.479 353 E N 0.000 120.294 120.200 0.157 0.000 2.725 353 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 353 E CA 0.000 56.474 56.400 0.123 0.000 0.976 353 E CB 0.000 29.824 29.700 0.207 0.000 0.812 353 E HN 0.000 nan 8.360 nan 0.000 0.440