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 3lk9_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLNGGITDML TELANFEKNV SQAIHKYNAY RKAASVIAKY PHKIKSGAEA DATA SEQUENCE KKLPGVGTKI AEKIDEFLAT GKLRKLEKIR QDDTSSSINF LTRVSGIGPS DATA SEQUENCE AARKFVDEGI KTLEDLRKNE DKLNHHQRIG LKYFGDFEKR IPREEMLQMQ DATA SEQUENCE DIVLNEVKKV DSEYIATVCG SFRRGAESSG DMDVLLTHPS FTSESTKQPK DATA SEQUENCE LLHQVVEQLQ KVHFITDTLS KGETKFMGVC QLPSKNDEKE YPHRRIDIRL DATA SEQUENCE IPKDQYYCGV LYFTGSDIFN KNMRAHALEK GFTINEYTIR PLGVTGVAGE DATA SEQUENCE PLPVDSEKDI FDYIQWKYRE PKDRSE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.715 174.700 0.025 0.000 1.109 10 T CA 0.000 62.110 62.100 0.017 0.000 1.349 10 T CB 0.000 68.876 68.868 0.013 0.000 0.612 11 L N 1.526 122.762 121.223 0.022 0.000 2.089 11 L HA 0.074 4.301 4.340 -0.189 0.000 0.213 11 L C 0.745 177.648 176.870 0.055 0.000 1.079 11 L CA 1.827 56.687 54.840 0.032 0.000 0.758 11 L CB -0.210 41.861 42.059 0.019 0.000 0.891 11 L HN 0.353 nan 8.230 nan 0.000 0.433 12 N N -0.816 117.917 118.700 0.055 0.000 2.433 12 N HA 0.119 4.746 4.740 -0.189 0.000 0.270 12 N C 1.201 176.728 175.510 0.029 0.000 1.354 12 N CA 0.686 53.773 53.050 0.061 0.000 0.889 12 N CB 0.925 39.457 38.487 0.075 0.000 1.285 12 N HN 0.342 nan 8.380 nan 0.000 0.503 13 G N 0.925 109.744 108.800 0.032 0.000 2.547 13 G HA2 -0.303 3.543 3.960 -0.189 0.000 0.221 13 G HA3 -0.303 3.543 3.960 -0.189 0.000 0.221 13 G C 1.480 176.378 174.900 -0.003 0.000 1.140 13 G CA 1.443 46.554 45.100 0.018 0.000 0.760 13 G HN 0.391 nan 8.290 nan 0.000 0.583 14 G N 0.916 109.739 108.800 0.039 0.000 2.459 14 G HA2 -0.184 3.663 3.960 -0.189 0.000 0.217 14 G HA3 -0.184 3.663 3.960 -0.189 0.000 0.217 14 G C 1.797 176.427 174.900 -0.450 0.000 1.183 14 G CA 0.926 46.041 45.100 0.025 0.000 0.776 14 G HN 0.461 nan 8.290 nan 0.000 0.552 15 I N 1.438 121.769 120.570 -0.398 0.000 2.179 15 I HA -0.184 3.872 4.170 -0.189 0.000 0.242 15 I C 3.283 179.224 176.117 -0.293 0.000 1.088 15 I CA 1.802 62.814 61.300 -0.480 0.000 1.357 15 I CB -0.649 37.230 38.000 -0.202 0.000 1.051 15 I HN 0.359 nan 8.210 nan 0.000 0.409 16 T N -1.849 112.615 114.554 -0.151 0.000 2.746 16 T HA -0.209 4.027 4.350 -0.189 0.000 0.267 16 T C 1.607 176.250 174.700 -0.095 0.000 1.039 16 T CA 1.554 63.602 62.100 -0.087 0.000 1.142 16 T CB -0.505 68.341 68.868 -0.036 0.000 0.866 16 T HN 0.205 nan 8.240 nan 0.000 0.444 17 D N 0.978 121.316 120.400 -0.104 0.000 2.123 17 D HA -0.096 4.430 4.640 -0.189 0.000 0.196 17 D C 2.022 178.257 176.300 -0.109 0.000 0.992 17 D CA 1.364 55.320 54.000 -0.074 0.000 0.833 17 D CB -0.453 40.322 40.800 -0.041 0.000 0.954 17 D HN 0.460 nan 8.370 nan 0.000 0.455 18 M N 0.140 119.609 119.600 -0.218 0.000 2.117 18 M HA -0.157 4.209 4.480 -0.189 0.000 0.262 18 M C 1.938 178.123 176.300 -0.191 0.000 1.065 18 M CA 1.256 56.418 55.300 -0.230 0.000 1.114 18 M CB -0.027 32.307 32.600 -0.445 0.000 1.361 18 M HN -0.021 nan 8.290 nan 0.000 0.408 19 L N -0.489 120.637 121.223 -0.161 0.000 2.141 19 L HA -0.150 4.077 4.340 -0.189 0.000 0.209 19 L C 2.267 179.082 176.870 -0.091 0.000 1.094 19 L CA 1.282 56.062 54.840 -0.100 0.000 0.763 19 L CB -0.757 41.308 42.059 0.010 0.000 0.908 19 L HN 0.329 nan 8.230 nan 0.000 0.437 20 T N -1.017 113.504 114.554 -0.056 0.000 2.857 20 T HA -0.153 4.084 4.350 -0.189 0.000 0.266 20 T C 1.757 176.458 174.700 0.003 0.000 1.048 20 T CA 1.048 63.145 62.100 -0.005 0.000 1.139 20 T CB -0.026 68.848 68.868 0.010 0.000 0.874 20 T HN 0.338 nan 8.240 nan 0.000 0.455 21 E N 0.528 120.708 120.200 -0.033 0.000 2.106 21 E HA -0.026 4.210 4.350 -0.189 0.000 0.192 21 E C 2.170 178.749 176.600 -0.036 0.000 0.984 21 E CA 0.687 57.081 56.400 -0.010 0.000 0.806 21 E CB -0.178 29.505 29.700 -0.028 0.000 0.750 21 E HN 0.392 nan 8.360 nan 0.000 0.458 22 L N 0.414 121.521 121.223 -0.194 0.000 2.017 22 L HA -0.203 4.024 4.340 -0.189 0.000 0.208 22 L C 2.531 179.274 176.870 -0.213 0.000 1.073 22 L CA 1.212 55.815 54.840 -0.396 0.000 0.745 22 L CB -0.362 41.077 42.059 -1.034 0.000 0.894 22 L HN 0.138 nan 8.230 nan 0.000 0.432 23 A N -0.112 122.654 122.820 -0.090 0.000 1.898 23 A HA -0.195 4.011 4.320 -0.189 0.000 0.216 23 A C 2.034 179.846 177.584 0.380 0.000 1.181 23 A CA 1.780 53.955 52.037 0.231 0.000 0.620 23 A CB -0.537 18.561 19.000 0.162 0.000 0.819 23 A HN 0.433 nan 8.150 nan 0.000 0.442 24 N N -0.963 117.890 118.700 0.255 0.000 2.223 24 N HA -0.123 4.504 4.740 -0.189 0.000 0.185 24 N C 1.408 177.012 175.510 0.158 0.000 1.016 24 N CA 1.468 54.640 53.050 0.203 0.000 0.863 24 N CB -0.586 37.993 38.487 0.153 0.000 0.983 24 N HN 0.621 nan 8.380 nan 0.000 0.429 25 F N 2.420 122.395 119.950 0.042 0.000 2.084 25 F HA -0.080 4.333 4.527 -0.190 0.000 0.296 25 F C 2.149 177.977 175.800 0.047 0.000 1.111 25 F CA 1.228 59.244 58.000 0.027 0.000 1.224 25 F CB -0.033 38.966 39.000 -0.002 0.000 0.991 25 F HN -0.138 nan 8.300 nan 0.000 0.471 26 E N 0.916 121.117 120.200 0.002 0.000 2.130 26 E HA -0.266 3.970 4.350 -0.189 0.000 0.196 26 E C 2.102 178.632 176.600 -0.117 0.000 0.998 26 E CA 1.381 57.736 56.400 -0.076 0.000 0.806 26 E CB -0.491 29.358 29.700 0.248 0.000 0.738 26 E HN 0.519 nan 8.360 nan 0.000 0.459 27 K N 0.472 120.845 120.400 -0.046 0.000 2.021 27 K HA -0.082 4.124 4.320 -0.189 0.000 0.205 27 K C 1.715 178.183 176.600 -0.220 0.000 1.047 27 K CA 1.035 57.207 56.287 -0.191 0.000 0.943 27 K CB 0.089 32.296 32.500 -0.490 0.000 0.725 27 K HN -0.030 nan 8.250 nan 0.000 0.439 28 N N 0.348 118.938 118.700 -0.184 0.000 2.171 28 N HA -0.101 4.525 4.740 -0.189 0.000 0.184 28 N C 1.815 177.219 175.510 -0.176 0.000 1.021 28 N CA 1.152 54.113 53.050 -0.148 0.000 0.854 28 N CB -0.057 38.390 38.487 -0.067 0.000 0.994 28 N HN 0.048 nan 8.380 nan 0.000 0.426 29 V N -0.084 119.646 119.914 -0.308 0.000 2.521 29 V HA 0.065 4.071 4.120 -0.189 0.000 0.239 29 V C 1.921 177.797 176.094 -0.364 0.000 1.053 29 V CA 0.978 63.073 62.300 -0.342 0.000 1.073 29 V CB -0.493 31.057 31.823 -0.455 0.000 0.746 29 V HN 0.144 nan 8.190 nan 0.000 0.476 30 S N -0.905 114.470 115.700 -0.541 0.000 2.481 30 S HA -0.088 4.269 4.470 -0.189 0.000 0.231 30 S C 0.806 175.299 174.600 -0.177 0.000 0.996 30 S CA 0.252 58.263 58.200 -0.314 0.000 0.942 30 S CB -0.281 62.742 63.200 -0.295 0.000 0.768 30 S HN 0.661 nan 8.310 nan 0.000 0.520 31 Q N -0.422 119.267 119.800 -0.186 0.000 2.435 31 Q HA -0.216 4.010 4.340 -0.189 0.000 0.312 31 Q C -0.254 175.689 176.000 -0.096 0.000 1.333 31 Q CA 0.418 56.140 55.803 -0.135 0.000 0.883 31 Q CB -1.614 27.056 28.738 -0.114 0.000 1.170 31 Q HN 0.547 nan 8.270 nan 0.000 0.443 32 A N 0.562 123.338 122.820 -0.072 0.000 2.801 32 A HA 0.400 4.607 4.320 -0.189 0.000 0.344 32 A C 0.649 178.234 177.584 0.001 0.000 1.322 32 A CA -0.429 51.599 52.037 -0.016 0.000 0.913 32 A CB 0.228 19.250 19.000 0.036 0.000 1.140 32 A HN 0.410 nan 8.150 nan 0.000 0.487 33 I N 0.897 121.407 120.570 -0.099 0.000 2.423 33 I HA -0.224 3.832 4.170 -0.189 0.000 0.254 33 I C 1.864 177.945 176.117 -0.061 0.000 1.151 33 I CA 1.797 63.032 61.300 -0.109 0.000 1.421 33 I CB -0.160 37.689 38.000 -0.253 0.000 1.079 33 I HN 0.701 nan 8.210 nan 0.000 0.431 34 H N 0.139 119.276 119.070 0.111 0.000 2.448 34 H HA 0.066 4.507 4.556 -0.191 0.000 0.292 34 H C 2.105 177.471 175.328 0.064 0.000 1.035 34 H CA 0.880 56.974 56.048 0.076 0.000 1.349 34 H CB -0.090 29.693 29.762 0.035 0.000 1.425 34 H HN 0.357 nan 8.280 nan 0.000 0.539 35 K N 0.424 120.934 120.400 0.183 0.000 2.155 35 K HA -0.139 4.068 4.320 -0.189 0.000 0.203 35 K C 2.045 178.792 176.600 0.246 0.000 1.052 35 K CA 0.813 57.184 56.287 0.140 0.000 0.948 35 K CB -0.097 32.516 32.500 0.188 0.000 0.728 35 K HN 0.213 nan 8.250 nan 0.000 0.448 36 Y N 2.528 122.915 120.300 0.144 0.000 2.114 36 Y HA -0.222 4.216 4.550 -0.188 0.000 0.284 36 Y C 1.755 177.742 175.900 0.145 0.000 1.143 36 Y CA 1.524 59.717 58.100 0.156 0.000 1.135 36 Y CB -0.388 38.109 38.460 0.060 0.000 0.980 36 Y HN 0.034 nan 8.280 nan 0.000 0.499 37 N N 0.714 119.348 118.700 -0.110 0.000 2.188 37 N HA -0.149 4.478 4.740 -0.189 0.000 0.184 37 N C 2.025 177.464 175.510 -0.119 0.000 1.018 37 N CA 1.382 54.307 53.050 -0.208 0.000 0.858 37 N CB -0.685 37.810 38.487 0.013 0.000 0.989 37 N HN 0.562 nan 8.380 nan 0.000 0.426 38 A N 0.606 123.387 122.820 -0.066 0.000 1.865 38 A HA -0.181 4.025 4.320 -0.189 0.000 0.217 38 A C 1.916 179.413 177.584 -0.144 0.000 1.191 38 A CA 1.242 53.202 52.037 -0.129 0.000 0.623 38 A CB -1.067 17.806 19.000 -0.211 0.000 0.826 38 A HN 0.281 nan 8.150 nan 0.000 0.444 39 Y N -0.219 120.052 120.300 -0.049 0.000 2.274 39 Y HA -0.133 4.303 4.550 -0.190 0.000 0.290 39 Y C 2.672 178.518 175.900 -0.091 0.000 1.145 39 Y CA 1.483 59.554 58.100 -0.049 0.000 1.203 39 Y CB -0.247 38.207 38.460 -0.011 0.000 0.984 39 Y HN 0.226 nan 8.280 nan 0.000 0.533 40 R N 0.009 120.494 120.500 -0.023 0.000 2.073 40 R HA -0.150 4.077 4.340 -0.189 0.000 0.229 40 R C 2.269 178.539 176.300 -0.049 0.000 1.120 40 R CA 1.354 57.396 56.100 -0.097 0.000 0.967 40 R CB -0.206 29.923 30.300 -0.286 0.000 0.862 40 R HN 0.281 nan 8.270 nan 0.000 0.436 41 K N 0.688 121.057 120.400 -0.051 0.000 2.026 41 K HA -0.113 4.094 4.320 -0.189 0.000 0.208 41 K C 2.052 178.645 176.600 -0.011 0.000 1.048 41 K CA 1.480 57.753 56.287 -0.024 0.000 0.929 41 K CB -0.140 32.343 32.500 -0.027 0.000 0.713 41 K HN 0.102 nan 8.250 nan 0.000 0.439 42 A N 1.123 123.935 122.820 -0.014 0.000 1.883 42 A HA -0.170 4.037 4.320 -0.189 0.000 0.217 42 A C 2.387 179.973 177.584 0.003 0.000 1.186 42 A CA 2.166 54.198 52.037 -0.008 0.000 0.624 42 A CB -1.103 17.898 19.000 0.003 0.000 0.822 42 A HN 0.526 nan 8.150 nan 0.000 0.444 43 A N -1.031 121.800 122.820 0.018 0.000 1.908 43 A HA -0.136 4.071 4.320 -0.189 0.000 0.218 43 A C 2.497 180.085 177.584 0.008 0.000 1.181 43 A CA 2.327 54.369 52.037 0.008 0.000 0.627 43 A CB -0.951 18.054 19.000 0.009 0.000 0.818 43 A HN 0.565 nan 8.150 nan 0.000 0.445 44 S N -1.178 114.528 115.700 0.010 0.000 2.355 44 S HA -0.104 4.253 4.470 -0.189 0.000 0.222 44 S C 1.935 176.551 174.600 0.028 0.000 1.031 44 S CA 1.406 59.618 58.200 0.020 0.000 0.993 44 S CB -0.456 62.758 63.200 0.024 0.000 0.859 44 S HN 0.341 nan 8.310 nan 0.000 0.453 45 V N 1.708 121.635 119.914 0.021 0.000 2.343 45 V HA -0.093 3.913 4.120 -0.189 0.000 0.247 45 V C 2.091 178.209 176.094 0.039 0.000 1.051 45 V CA 1.910 64.225 62.300 0.027 0.000 1.036 45 V CB -0.393 31.433 31.823 0.005 0.000 0.654 45 V HN 0.562 nan 8.190 nan 0.000 0.451 46 I N -0.083 120.495 120.570 0.014 0.000 2.394 46 I HA -0.161 3.895 4.170 -0.189 0.000 0.251 46 I C 2.585 178.753 176.117 0.084 0.000 1.136 46 I CA 1.130 62.445 61.300 0.025 0.000 1.425 46 I CB -0.567 37.423 38.000 -0.017 0.000 1.079 46 I HN 0.352 nan 8.210 nan 0.000 0.425 47 A N 1.963 124.814 122.820 0.052 0.000 1.883 47 A HA -0.230 3.976 4.320 -0.189 0.000 0.217 47 A C 2.127 179.743 177.584 0.053 0.000 1.186 47 A CA 1.943 54.007 52.037 0.045 0.000 0.624 47 A CB -0.508 18.507 19.000 0.025 0.000 0.822 47 A HN 0.558 nan 8.150 nan 0.000 0.444 48 K N -1.796 118.640 120.400 0.059 0.000 2.504 48 K HA 0.090 4.296 4.320 -0.189 0.000 0.199 48 K C -0.226 176.416 176.600 0.070 0.000 1.028 48 K CA -0.412 55.899 56.287 0.040 0.000 1.164 48 K CB -0.231 32.282 32.500 0.022 0.000 0.877 48 K HN 0.333 nan 8.250 nan 0.000 0.508 49 Y N 3.912 124.196 120.300 -0.027 0.000 2.436 49 Y HA 0.140 4.574 4.550 -0.192 0.000 0.343 49 Y C -1.819 174.038 175.900 -0.072 0.000 1.008 49 Y CA -2.866 55.220 58.100 -0.025 0.000 1.241 49 Y CB 1.089 39.560 38.460 0.019 0.000 1.153 49 Y HN 0.064 nan 8.280 nan 0.000 0.521 50 P HA -0.013 nan 4.420 nan 0.000 0.263 50 P C -0.923 175.872 177.300 -0.842 0.000 1.386 50 P CA 0.994 63.731 63.100 -0.605 0.000 0.797 50 P CB 0.035 31.377 31.700 -0.595 0.000 1.381 51 H N -0.541 118.230 119.070 -0.498 0.000 2.851 51 H HA 0.253 4.697 4.556 -0.187 0.000 0.372 51 H C -0.255 175.091 175.328 0.029 0.000 1.158 51 H CA -0.894 54.997 56.048 -0.261 0.000 1.159 51 H CB 2.145 31.701 29.762 -0.343 0.000 1.757 51 H HN -0.105 nan 8.280 nan 0.000 0.546 52 K N 3.794 124.307 120.400 0.188 0.000 2.083 52 K HA 0.180 4.386 4.320 -0.189 0.000 0.246 52 K C -0.020 176.701 176.600 0.201 0.000 1.160 52 K CA -0.303 56.085 56.287 0.170 0.000 1.060 52 K CB -0.763 31.802 32.500 0.108 0.000 1.417 52 K HN 0.465 nan 8.250 nan 0.000 0.329 53 I N 4.157 124.889 120.570 0.270 0.000 3.310 53 I HA -0.301 3.756 4.170 -0.189 0.000 0.345 53 I C 1.034 177.228 176.117 0.127 0.000 1.215 53 I CA 0.972 62.392 61.300 0.200 0.000 1.472 53 I CB 0.278 38.346 38.000 0.113 0.000 1.305 53 I HN 0.672 nan 8.210 nan 0.000 0.500 54 K N 3.980 124.440 120.400 0.101 0.000 2.352 54 K HA 0.108 4.315 4.320 -0.189 0.000 0.194 54 K C 0.326 176.959 176.600 0.055 0.000 1.038 54 K CA 0.369 56.698 56.287 0.070 0.000 1.023 54 K CB 0.336 32.867 32.500 0.053 0.000 0.840 54 K HN 0.808 nan 8.250 nan 0.000 0.519 55 S N -2.189 113.538 115.700 0.046 0.000 2.588 55 S HA 0.350 4.706 4.470 -0.189 0.000 0.269 55 S C 0.777 175.390 174.600 0.021 0.000 1.157 55 S CA -0.590 57.631 58.200 0.035 0.000 0.824 55 S CB 1.238 64.453 63.200 0.024 0.000 1.126 55 S HN 0.045 nan 8.310 nan 0.000 0.464 56 G N 0.541 109.356 108.800 0.024 0.000 2.422 56 G HA2 0.165 4.011 3.960 -0.189 0.000 0.218 56 G HA3 0.165 4.011 3.960 -0.189 0.000 0.218 56 G C 1.394 176.291 174.900 -0.005 0.000 1.140 56 G CA 0.813 45.921 45.100 0.013 0.000 0.775 56 G HN 1.317 nan 8.290 nan 0.000 0.545 57 A N 0.618 123.438 122.820 -0.000 0.000 2.015 57 A HA 0.020 4.227 4.320 -0.189 0.000 0.219 57 A C 2.109 179.682 177.584 -0.018 0.000 1.163 57 A CA 1.872 53.906 52.037 -0.006 0.000 0.646 57 A CB -0.282 18.719 19.000 0.001 0.000 0.806 57 A HN 0.508 nan 8.150 nan 0.000 0.448 58 E N -0.112 120.075 120.200 -0.021 0.000 2.112 58 E HA 0.014 4.250 4.350 -0.189 0.000 0.190 58 E C 2.029 178.563 176.600 -0.109 0.000 0.979 58 E CA 0.759 57.137 56.400 -0.037 0.000 0.814 58 E CB -0.216 29.481 29.700 -0.006 0.000 0.762 58 E HN 0.484 nan 8.360 nan 0.000 0.460 59 A N 1.605 124.355 122.820 -0.116 0.000 1.930 59 A HA -0.168 4.039 4.320 -0.189 0.000 0.217 59 A C 2.110 179.614 177.584 -0.134 0.000 1.175 59 A CA 1.508 53.439 52.037 -0.176 0.000 0.627 59 A CB -0.427 18.506 19.000 -0.112 0.000 0.815 59 A HN 0.182 nan 8.150 nan 0.000 0.443 60 K N 0.238 120.592 120.400 -0.077 0.000 2.211 60 K HA -0.125 4.081 4.320 -0.189 0.000 0.204 60 K C 1.428 177.996 176.600 -0.054 0.000 1.047 60 K CA 1.359 57.614 56.287 -0.054 0.000 0.935 60 K CB -0.122 32.359 32.500 -0.031 0.000 0.728 60 K HN 0.462 nan 8.250 nan 0.000 0.452 61 K N 0.365 120.728 120.400 -0.063 0.000 2.585 61 K HA -0.032 4.174 4.320 -0.189 0.000 0.194 61 K C 0.047 176.619 176.600 -0.048 0.000 1.037 61 K CA 0.417 56.679 56.287 -0.041 0.000 0.964 61 K CB -0.030 32.455 32.500 -0.025 0.000 0.787 61 K HN 0.172 nan 8.250 nan 0.000 0.488 62 L N 2.407 123.579 121.223 -0.085 0.000 2.334 62 L HA 0.325 4.552 4.340 -0.189 0.000 0.276 62 L C -2.257 174.587 176.870 -0.043 0.000 1.014 62 L CA -2.561 52.235 54.840 -0.072 0.000 0.815 62 L CB 1.432 43.406 42.059 -0.142 0.000 1.268 62 L HN -0.158 nan 8.230 nan 0.000 0.428 63 P HA 0.104 nan 4.420 nan 0.000 0.271 63 P C 0.580 177.869 177.300 -0.018 0.000 1.226 63 P CA 0.536 63.630 63.100 -0.010 0.000 0.765 63 P CB 1.359 33.064 31.700 0.008 0.000 0.835 64 G N 1.899 110.683 108.800 -0.027 0.000 2.253 64 G HA2 -0.164 3.682 3.960 -0.189 0.000 0.209 64 G HA3 -0.164 3.682 3.960 -0.189 0.000 0.209 64 G C -0.284 174.584 174.900 -0.053 0.000 0.997 64 G CA -0.207 44.870 45.100 -0.038 0.000 0.640 64 G HN 0.526 nan 8.290 nan 0.000 0.496 65 V N 1.697 121.581 119.914 -0.050 0.000 2.347 65 V HA 0.767 4.774 4.120 -0.189 0.000 0.280 65 V C 0.987 177.054 176.094 -0.045 0.000 1.021 65 V CA 0.249 62.518 62.300 -0.052 0.000 0.847 65 V CB 0.992 32.779 31.823 -0.059 0.000 0.990 65 V HN 0.708 nan 8.190 nan 0.000 0.444 66 G N 2.870 111.642 108.800 -0.046 0.000 2.990 66 G HA2 0.391 4.238 3.960 -0.189 0.000 0.208 66 G HA3 0.391 4.238 3.960 -0.189 0.000 0.208 66 G C 0.861 175.747 174.900 -0.023 0.000 1.334 66 G CA 0.379 45.457 45.100 -0.036 0.000 1.024 66 G HN 0.491 nan 8.290 nan 0.000 0.574 67 T N 0.793 115.337 114.554 -0.016 0.000 2.737 67 T HA -0.058 4.179 4.350 -0.189 0.000 0.265 67 T C 2.452 177.156 174.700 0.007 0.000 1.038 67 T CA 1.196 63.294 62.100 -0.003 0.000 1.144 67 T CB -0.140 68.728 68.868 -0.000 0.000 0.866 67 T HN 0.215 nan 8.240 nan 0.000 0.434 68 K N 1.323 121.726 120.400 0.005 0.000 2.001 68 K HA -0.023 4.184 4.320 -0.189 0.000 0.214 68 K C 2.238 178.869 176.600 0.051 0.000 1.050 68 K CA 1.330 57.633 56.287 0.026 0.000 0.934 68 K CB -0.953 31.556 32.500 0.014 0.000 0.718 68 K HN 0.394 nan 8.250 nan 0.000 0.443 69 I N 1.002 121.593 120.570 0.036 0.000 2.361 69 I HA -0.252 3.804 4.170 -0.189 0.000 0.251 69 I C 2.476 178.621 176.117 0.047 0.000 1.133 69 I CA 0.949 62.292 61.300 0.071 0.000 1.413 69 I CB -0.477 37.549 38.000 0.044 0.000 1.073 69 I HN 0.081 nan 8.210 nan 0.000 0.424 70 A N 1.026 123.860 122.820 0.023 0.000 1.859 70 A HA -0.267 3.939 4.320 -0.189 0.000 0.217 70 A C 2.205 179.810 177.584 0.035 0.000 1.198 70 A CA 2.007 54.054 52.037 0.018 0.000 0.629 70 A CB -0.736 18.268 19.000 0.006 0.000 0.830 70 A HN 0.444 nan 8.150 nan 0.000 0.446 71 E N -0.112 120.111 120.200 0.038 0.000 2.049 71 E HA -0.240 3.997 4.350 -0.189 0.000 0.198 71 E C 2.105 178.742 176.600 0.062 0.000 1.007 71 E CA 1.617 58.044 56.400 0.045 0.000 0.809 71 E CB -0.246 29.479 29.700 0.042 0.000 0.749 71 E HN 0.565 nan 8.360 nan 0.000 0.450 72 K N 0.449 120.893 120.400 0.074 0.000 2.113 72 K HA -0.160 4.047 4.320 -0.189 0.000 0.208 72 K C 2.201 178.871 176.600 0.117 0.000 1.047 72 K CA 1.111 57.454 56.287 0.093 0.000 0.928 72 K CB -0.250 32.309 32.500 0.098 0.000 0.716 72 K HN 0.239 nan 8.250 nan 0.000 0.446 73 I N 1.420 122.046 120.570 0.092 0.000 2.394 73 I HA -0.243 3.814 4.170 -0.189 0.000 0.251 73 I C 1.819 178.022 176.117 0.144 0.000 1.136 73 I CA 1.067 62.433 61.300 0.110 0.000 1.425 73 I CB -0.317 37.715 38.000 0.054 0.000 1.079 73 I HN 0.143 nan 8.210 nan 0.000 0.425 74 D N 0.748 121.206 120.400 0.096 0.000 2.084 74 D HA -0.227 4.300 4.640 -0.189 0.000 0.196 74 D C 1.980 178.330 176.300 0.083 0.000 0.985 74 D CA 1.267 55.313 54.000 0.077 0.000 0.826 74 D CB -0.233 40.597 40.800 0.049 0.000 0.978 74 D HN 0.362 nan 8.370 nan 0.000 0.456 75 E N -0.580 119.672 120.200 0.086 0.000 2.171 75 E HA -0.203 4.034 4.350 -0.189 0.000 0.197 75 E C 1.909 178.561 176.600 0.088 0.000 0.997 75 E CA 0.691 57.134 56.400 0.072 0.000 0.810 75 E CB -0.107 29.636 29.700 0.072 0.000 0.738 75 E HN 0.201 nan 8.360 nan 0.000 0.467 76 F N 0.465 120.419 119.950 0.006 0.000 2.147 76 F HA -0.000 4.414 4.527 -0.187 0.000 0.291 76 F C 1.901 177.706 175.800 0.008 0.000 1.093 76 F CA 0.898 58.901 58.000 0.005 0.000 1.263 76 F CB -0.169 38.836 39.000 0.007 0.000 1.036 76 F HN -0.043 nan 8.300 nan 0.000 0.481 77 L N -0.020 121.306 121.223 0.173 0.000 2.081 77 L HA -0.251 3.976 4.340 -0.189 0.000 0.212 77 L C 2.497 179.338 176.870 -0.048 0.000 1.080 77 L CA 1.059 55.944 54.840 0.074 0.000 0.754 77 L CB -1.162 40.966 42.059 0.115 0.000 0.893 77 L HN 0.335 nan 8.230 nan 0.000 0.433 78 A N 0.420 123.218 122.820 -0.037 0.000 2.010 78 A HA -0.194 4.012 4.320 -0.189 0.000 0.204 78 A C 2.323 179.844 177.584 -0.106 0.000 1.364 78 A CA 2.019 54.026 52.037 -0.051 0.000 0.622 78 A CB -1.322 17.664 19.000 -0.023 0.000 0.983 78 A HN 0.439 nan 8.150 nan 0.000 0.491 79 T N -2.909 111.582 114.554 -0.104 0.000 2.649 79 T HA 0.115 4.352 4.350 -0.189 0.000 0.268 79 T C 1.539 176.115 174.700 -0.206 0.000 1.036 79 T CA 2.340 64.366 62.100 -0.124 0.000 1.157 79 T CB -0.950 67.861 68.868 -0.096 0.000 0.861 79 T HN 2.285 nan 8.240 nan 0.000 0.445 80 G N 0.223 108.796 108.800 -0.378 0.000 2.148 80 G HA2 0.146 3.993 3.960 -0.189 0.000 0.157 80 G HA3 0.146 3.993 3.960 -0.189 0.000 0.157 80 G C 0.055 174.519 174.900 -0.726 0.000 1.012 80 G CA 0.481 45.221 45.100 -0.599 0.000 0.677 80 G HN 1.381 nan 8.290 nan 0.000 0.506 81 K N -2.143 117.931 120.400 -0.544 0.000 2.755 81 K HA 0.822 5.028 4.320 -0.189 0.000 0.294 81 K C -1.844 174.808 176.600 0.086 0.000 1.060 81 K CA -0.539 55.664 56.287 -0.140 0.000 0.845 81 K CB 1.459 33.924 32.500 -0.059 0.000 1.539 81 K HN 1.413 nan 8.250 nan 0.000 0.379 82 L N 1.207 122.531 121.223 0.168 0.000 2.349 82 L HA 0.569 4.796 4.340 -0.189 0.000 0.278 82 L C 1.377 178.270 176.870 0.037 0.000 0.996 82 L CA -0.491 54.420 54.840 0.119 0.000 0.825 82 L CB 1.677 43.813 42.059 0.128 0.000 1.243 82 L HN 0.804 nan 8.230 nan 0.000 0.412 83 R N 2.300 122.810 120.500 0.017 0.000 2.081 83 R HA -0.162 4.065 4.340 -0.189 0.000 0.235 83 R C 1.653 177.936 176.300 -0.028 0.000 1.131 83 R CA 1.806 57.903 56.100 -0.006 0.000 0.960 83 R CB -0.097 30.201 30.300 -0.004 0.000 0.856 83 R HN 0.631 nan 8.270 nan 0.000 0.436 84 K N 1.103 121.482 120.400 -0.034 0.000 2.074 84 K HA -0.181 4.025 4.320 -0.189 0.000 0.209 84 K C 2.030 178.546 176.600 -0.140 0.000 1.048 84 K CA 1.378 57.617 56.287 -0.080 0.000 0.926 84 K CB -0.092 32.364 32.500 -0.074 0.000 0.713 84 K HN 0.135 nan 8.250 nan 0.000 0.444 85 L N 0.739 121.895 121.223 -0.112 0.000 2.027 85 L HA -0.173 4.054 4.340 -0.189 0.000 0.206 85 L C 2.534 179.350 176.870 -0.089 0.000 1.074 85 L CA 1.046 55.809 54.840 -0.128 0.000 0.745 85 L CB -0.484 41.534 42.059 -0.068 0.000 0.898 85 L HN 0.243 nan 8.230 nan 0.000 0.433 86 E N 0.812 120.984 120.200 -0.048 0.000 2.048 86 E HA -0.292 3.944 4.350 -0.189 0.000 0.202 86 E C 2.056 178.631 176.600 -0.043 0.000 1.021 86 E CA 1.591 57.972 56.400 -0.032 0.000 0.825 86 E CB -0.355 29.333 29.700 -0.020 0.000 0.756 86 E HN 0.487 nan 8.360 nan 0.000 0.454 87 K N 0.202 120.570 120.400 -0.053 0.000 2.281 87 K HA -0.079 4.128 4.320 -0.189 0.000 0.203 87 K C 2.234 178.793 176.600 -0.068 0.000 1.046 87 K CA 0.790 57.047 56.287 -0.051 0.000 0.938 87 K CB -0.099 32.372 32.500 -0.049 0.000 0.737 87 K HN 0.201 nan 8.250 nan 0.000 0.458 88 I N 0.281 120.779 120.570 -0.120 0.000 2.585 88 I HA -0.146 3.910 4.170 -0.189 0.000 0.254 88 I C 2.113 178.199 176.117 -0.051 0.000 1.129 88 I CA 0.642 61.855 61.300 -0.144 0.000 1.455 88 I CB -0.102 37.681 38.000 -0.362 0.000 1.111 88 I HN 0.080 nan 8.210 nan 0.000 0.433 89 R N 0.706 121.180 120.500 -0.043 0.000 2.189 89 R HA -0.137 4.089 4.340 -0.189 0.000 0.223 89 R C 2.061 178.361 176.300 0.000 0.000 1.092 89 R CA 1.001 57.097 56.100 -0.007 0.000 0.989 89 R CB -0.178 30.119 30.300 -0.004 0.000 0.876 89 R HN 0.527 nan 8.270 nan 0.000 0.457 90 Q N 0.269 120.064 119.800 -0.008 0.000 2.212 90 Q HA -0.036 4.191 4.340 -0.189 0.000 0.199 90 Q C 0.613 176.617 176.000 0.007 0.000 0.950 90 Q CA 0.246 56.048 55.803 -0.002 0.000 0.863 90 Q CB 0.102 28.835 28.738 -0.007 0.000 0.944 90 Q HN 0.235 nan 8.270 nan 0.000 0.465 91 D N 0.504 120.912 120.400 0.013 0.000 2.378 91 D HA -0.083 4.443 4.640 -0.189 0.000 0.238 91 D C 0.052 176.375 176.300 0.038 0.000 1.180 91 D CA 0.419 54.437 54.000 0.030 0.000 0.895 91 D CB 1.037 41.866 40.800 0.049 0.000 1.192 91 D HN 0.001 nan 8.370 nan 0.000 0.438 92 D N 1.182 121.605 120.400 0.038 0.000 2.320 92 D HA -0.070 4.457 4.640 -0.189 0.000 0.228 92 D C 1.725 178.058 176.300 0.055 0.000 0.978 92 D CA 0.821 54.843 54.000 0.037 0.000 0.905 92 D CB 0.009 40.824 40.800 0.025 0.000 1.051 92 D HN 0.441 nan 8.370 nan 0.000 0.471 93 T N 1.046 115.635 114.554 0.058 0.000 2.635 93 T HA -0.143 4.093 4.350 -0.189 0.000 0.267 93 T C 2.157 176.909 174.700 0.088 0.000 1.040 93 T CA 1.652 63.792 62.100 0.066 0.000 1.156 93 T CB -0.284 68.619 68.868 0.059 0.000 0.863 93 T HN 0.005 nan 8.240 nan 0.000 0.430 94 S N 1.437 117.204 115.700 0.111 0.000 2.359 94 S HA -0.130 4.227 4.470 -0.189 0.000 0.222 94 S C 2.493 177.184 174.600 0.152 0.000 1.038 94 S CA 1.512 59.809 58.200 0.161 0.000 1.051 94 S CB -0.561 62.779 63.200 0.233 0.000 0.944 94 S HN 0.459 nan 8.310 nan 0.000 0.433 95 S N 0.936 116.710 115.700 0.123 0.000 2.419 95 S HA -0.042 4.314 4.470 -0.189 0.000 0.233 95 S C 2.089 176.774 174.600 0.143 0.000 1.016 95 S CA 0.901 59.173 58.200 0.120 0.000 0.974 95 S CB -0.322 62.923 63.200 0.075 0.000 0.786 95 S HN 0.476 nan 8.310 nan 0.000 0.492 96 S N 0.898 116.672 115.700 0.123 0.000 2.387 96 S HA 0.138 4.494 4.470 -0.189 0.000 0.226 96 S C 1.683 176.386 174.600 0.170 0.000 1.026 96 S CA 0.528 58.817 58.200 0.148 0.000 0.972 96 S CB -0.237 63.022 63.200 0.098 0.000 0.814 96 S HN 0.447 nan 8.310 nan 0.000 0.477 97 I N 1.495 122.139 120.570 0.124 0.000 2.439 97 I HA -0.098 3.958 4.170 -0.189 0.000 0.251 97 I C 2.303 178.471 176.117 0.086 0.000 1.139 97 I CA 0.602 61.956 61.300 0.090 0.000 1.438 97 I CB -0.336 37.697 38.000 0.053 0.000 1.085 97 I HN 0.297 nan 8.210 nan 0.000 0.427 98 N N 0.830 119.605 118.700 0.124 0.000 2.142 98 N HA -0.193 4.434 4.740 -0.189 0.000 0.186 98 N C 1.836 177.434 175.510 0.147 0.000 1.023 98 N CA 1.343 54.469 53.050 0.127 0.000 0.852 98 N CB -0.153 38.431 38.487 0.162 0.000 0.998 98 N HN 0.236 nan 8.380 nan 0.000 0.424 99 F N 2.035 122.016 119.950 0.051 0.000 2.113 99 F HA -0.014 4.400 4.527 -0.189 0.000 0.297 99 F C 2.157 177.967 175.800 0.016 0.000 1.103 99 F CA 1.015 59.041 58.000 0.043 0.000 1.248 99 F CB -0.548 38.458 39.000 0.011 0.000 0.999 99 F HN -0.069 nan 8.300 nan 0.000 0.475 100 L N 0.152 121.242 121.223 -0.221 0.000 2.131 100 L HA -0.202 4.025 4.340 -0.189 0.000 0.210 100 L C 2.480 179.224 176.870 -0.211 0.000 1.092 100 L CA 1.726 56.375 54.840 -0.319 0.000 0.759 100 L CB -1.449 40.578 42.059 -0.053 0.000 0.903 100 L HN 0.358 nan 8.230 nan 0.000 0.435 101 T N -2.988 111.504 114.554 -0.103 0.000 2.962 101 T HA -0.182 4.055 4.350 -0.189 0.000 0.270 101 T C 1.829 176.497 174.700 -0.054 0.000 1.088 101 T CA 0.648 62.712 62.100 -0.060 0.000 1.127 101 T CB -0.311 68.534 68.868 -0.038 0.000 0.883 101 T HN 0.306 nan 8.240 nan 0.000 0.493 102 R N 0.689 121.139 120.500 -0.082 0.000 2.357 102 R HA 0.177 4.404 4.340 -0.189 0.000 0.202 102 R C 0.001 176.356 176.300 0.093 0.000 1.047 102 R CA 0.018 56.134 56.100 0.027 0.000 1.034 102 R CB -0.206 30.155 30.300 0.102 0.000 0.875 102 R HN 0.328 nan 8.270 nan 0.000 0.473 103 V N 0.812 120.706 119.914 -0.033 0.000 2.465 103 V HA 0.053 4.059 4.120 -0.189 0.000 0.279 103 V C 0.466 176.609 176.094 0.081 0.000 1.045 103 V CA -0.489 61.837 62.300 0.044 0.000 0.938 103 V CB 1.709 33.455 31.823 -0.128 0.000 0.986 103 V HN 0.061 nan 8.190 nan 0.000 0.467 104 S N 3.531 119.346 115.700 0.193 0.000 2.516 104 S HA 0.437 4.794 4.470 -0.189 0.000 0.282 104 S C 1.205 175.860 174.600 0.093 0.000 1.286 104 S CA 0.793 59.126 58.200 0.222 0.000 1.066 104 S CB -0.082 63.346 63.200 0.380 0.000 0.884 104 S HN 1.611 nan 8.310 nan 0.000 0.491 105 G N 4.231 112.873 108.800 -0.263 0.000 2.259 105 G HA2 -0.186 3.661 3.960 -0.189 0.000 0.217 105 G HA3 -0.186 3.661 3.960 -0.189 0.000 0.217 105 G C 0.095 174.844 174.900 -0.252 0.000 1.001 105 G CA -0.040 44.655 45.100 -0.675 0.000 0.627 105 G HN 0.707 nan 8.290 nan 0.000 0.501 106 I N 2.370 122.880 120.570 -0.101 0.000 2.312 106 I HA 0.571 4.628 4.170 -0.189 0.000 0.290 106 I C 1.153 177.237 176.117 -0.054 0.000 1.008 106 I CA -0.104 61.184 61.300 -0.021 0.000 1.226 106 I CB 1.258 39.292 38.000 0.058 0.000 1.371 106 I HN 0.209 nan 8.210 nan 0.000 0.468 107 G N 6.268 115.023 108.800 -0.075 0.000 2.828 107 G HA2 0.400 4.246 3.960 -0.189 0.000 0.244 107 G HA3 0.400 4.246 3.960 -0.189 0.000 0.244 107 G C -2.177 172.674 174.900 -0.082 0.000 1.365 107 G CA -0.905 44.143 45.100 -0.087 0.000 1.041 107 G HN 0.315 nan 8.290 nan 0.000 0.560 108 P HA -0.034 nan 4.420 nan 0.000 0.217 108 P C 2.153 179.396 177.300 -0.095 0.000 1.150 108 P CA 1.466 64.508 63.100 -0.098 0.000 0.832 108 P CB 0.251 31.876 31.700 -0.124 0.000 0.787 109 S N -0.692 114.942 115.700 -0.110 0.000 2.336 109 S HA -0.151 4.206 4.470 -0.189 0.000 0.214 109 S C 2.042 176.539 174.600 -0.171 0.000 1.032 109 S CA 1.446 59.571 58.200 -0.126 0.000 1.001 109 S CB -1.198 61.928 63.200 -0.124 0.000 0.953 109 S HN 0.055 nan 8.310 nan 0.000 0.430 110 A N 1.657 124.350 122.820 -0.211 0.000 1.927 110 A HA -0.059 4.147 4.320 -0.189 0.000 0.220 110 A C 2.390 179.804 177.584 -0.282 0.000 1.185 110 A CA 2.348 54.151 52.037 -0.391 0.000 0.639 110 A CB -1.509 17.323 19.000 -0.281 0.000 0.820 110 A HN 0.738 nan 8.150 nan 0.000 0.451 111 A N -0.344 122.454 122.820 -0.037 0.000 1.849 111 A HA -0.244 3.962 4.320 -0.189 0.000 0.217 111 A C 2.260 179.876 177.584 0.053 0.000 1.202 111 A CA 2.217 54.307 52.037 0.088 0.000 0.629 111 A CB -0.697 18.322 19.000 0.031 0.000 0.834 111 A HN 0.595 nan 8.150 nan 0.000 0.447 112 R N -0.171 120.317 120.500 -0.019 0.000 2.096 112 R HA -0.232 3.995 4.340 -0.189 0.000 0.240 112 R C 2.324 178.607 176.300 -0.030 0.000 1.139 112 R CA 2.254 58.343 56.100 -0.020 0.000 0.952 112 R CB -0.333 29.939 30.300 -0.047 0.000 0.854 112 R HN 0.595 nan 8.270 nan 0.000 0.436 113 K N -0.424 119.909 120.400 -0.112 0.000 1.987 113 K HA -0.206 4.001 4.320 -0.189 0.000 0.216 113 K C 1.954 178.525 176.600 -0.049 0.000 1.051 113 K CA 2.233 58.432 56.287 -0.146 0.000 0.942 113 K CB -0.333 31.980 32.500 -0.310 0.000 0.722 113 K HN 0.064 nan 8.250 nan 0.000 0.444 114 F N 1.042 120.977 119.950 -0.026 0.000 2.063 114 F HA -0.263 4.150 4.527 -0.190 0.000 0.298 114 F C 2.398 178.191 175.800 -0.011 0.000 1.105 114 F CA 1.205 59.192 58.000 -0.022 0.000 1.215 114 F CB -1.121 37.861 39.000 -0.030 0.000 0.972 114 F HN -0.096 nan 8.300 nan 0.000 0.483 115 V N -0.093 119.942 119.914 0.201 0.000 2.568 115 V HA -0.268 3.739 4.120 -0.189 0.000 0.253 115 V C 1.963 178.102 176.094 0.076 0.000 1.072 115 V CA 1.996 64.365 62.300 0.115 0.000 1.084 115 V CB -0.558 31.319 31.823 0.091 0.000 0.676 115 V HN 0.285 nan 8.190 nan 0.000 0.469 116 D N -0.116 120.320 120.400 0.060 0.000 2.123 116 D HA -0.107 4.420 4.640 -0.189 0.000 0.200 116 D C 2.042 178.368 176.300 0.043 0.000 0.976 116 D CA 0.889 54.910 54.000 0.035 0.000 0.831 116 D CB -0.167 40.640 40.800 0.011 0.000 0.974 116 D HN 0.516 nan 8.370 nan 0.000 0.469 117 E N -0.068 120.170 120.200 0.064 0.000 2.515 117 E HA 0.063 4.299 4.350 -0.189 0.000 0.201 117 E C 1.157 177.793 176.600 0.061 0.000 1.071 117 E CA 0.427 56.868 56.400 0.067 0.000 0.880 117 E CB 0.083 29.848 29.700 0.108 0.000 0.828 117 E HN 0.354 nan 8.360 nan 0.000 0.540 118 G N 1.288 110.122 108.800 0.056 0.000 2.217 118 G HA2 -0.288 3.558 3.960 -0.189 0.000 0.246 118 G HA3 -0.288 3.558 3.960 -0.189 0.000 0.246 118 G C 0.352 175.273 174.900 0.034 0.000 0.990 118 G CA -0.118 45.005 45.100 0.038 0.000 0.627 118 G HN 0.247 nan 8.290 nan 0.000 0.522 119 I N 1.294 121.894 120.570 0.050 0.000 2.436 119 I HA 0.517 4.573 4.170 -0.189 0.000 0.289 119 I C 1.171 177.306 176.117 0.030 0.000 1.083 119 I CA 0.955 62.260 61.300 0.009 0.000 1.372 119 I CB 1.018 38.994 38.000 -0.040 0.000 1.408 119 I HN 0.274 nan 8.210 nan 0.000 0.516 120 K N 3.962 124.372 120.400 0.018 0.000 2.585 120 K HA 0.266 4.473 4.320 -0.189 0.000 0.210 120 K C 0.254 176.892 176.600 0.063 0.000 1.294 120 K CA 0.481 56.799 56.287 0.052 0.000 1.025 120 K CB 0.567 33.091 32.500 0.040 0.000 1.076 120 K HN 0.742 nan 8.250 nan 0.000 0.613 121 T N -3.817 110.755 114.554 0.030 0.000 2.812 121 T HA 0.512 4.748 4.350 -0.189 0.000 0.294 121 T C 0.789 175.524 174.700 0.058 0.000 1.159 121 T CA -0.043 62.063 62.100 0.009 0.000 1.008 121 T CB 1.149 69.963 68.868 -0.089 0.000 1.289 121 T HN 0.145 nan 8.240 nan 0.000 0.514 122 L N 0.750 122.013 121.223 0.066 0.000 2.079 122 L HA 0.085 4.311 4.340 -0.189 0.000 0.210 122 L C 2.612 179.449 176.870 -0.056 0.000 1.081 122 L CA 2.115 56.965 54.840 0.017 0.000 0.752 122 L CB -0.767 41.290 42.059 -0.003 0.000 0.896 122 L HN 0.945 nan 8.230 nan 0.000 0.433 123 E N -0.868 119.299 120.200 -0.056 0.000 2.072 123 E HA -0.227 4.009 4.350 -0.189 0.000 0.191 123 E C 1.628 178.189 176.600 -0.065 0.000 0.985 123 E CA 1.359 57.725 56.400 -0.057 0.000 0.801 123 E CB 0.032 29.701 29.700 -0.051 0.000 0.750 123 E HN 0.558 nan 8.360 nan 0.000 0.452 124 D N 0.632 120.994 120.400 -0.064 0.000 2.117 124 D HA -0.160 4.366 4.640 -0.189 0.000 0.197 124 D C 2.091 178.320 176.300 -0.119 0.000 0.987 124 D CA 0.693 54.649 54.000 -0.074 0.000 0.829 124 D CB -0.291 40.474 40.800 -0.060 0.000 0.961 124 D HN 0.246 nan 8.370 nan 0.000 0.460 125 L N 0.302 121.433 121.223 -0.153 0.000 2.131 125 L HA -0.147 4.080 4.340 -0.189 0.000 0.210 125 L C 2.558 179.320 176.870 -0.181 0.000 1.092 125 L CA 1.017 55.716 54.840 -0.235 0.000 0.759 125 L CB -0.062 41.835 42.059 -0.270 0.000 0.903 125 L HN -0.027 nan 8.230 nan 0.000 0.435 126 R N 0.460 120.883 120.500 -0.129 0.000 2.057 126 R HA -0.141 4.086 4.340 -0.189 0.000 0.229 126 R C 2.135 178.385 176.300 -0.083 0.000 1.136 126 R CA 1.440 57.479 56.100 -0.102 0.000 0.952 126 R CB -0.220 30.031 30.300 -0.081 0.000 0.848 126 R HN 0.347 nan 8.270 nan 0.000 0.430 127 K N 0.065 120.422 120.400 -0.072 0.000 2.574 127 K HA -0.034 4.173 4.320 -0.189 0.000 0.193 127 K C 0.626 177.193 176.600 -0.056 0.000 1.035 127 K CA 1.133 57.388 56.287 -0.055 0.000 0.982 127 K CB 0.116 32.589 32.500 -0.044 0.000 0.795 127 K HN 0.052 nan 8.250 nan 0.000 0.491 128 N N 1.325 119.977 118.700 -0.080 0.000 2.291 128 N HA -0.010 4.616 4.740 -0.189 0.000 0.244 128 N C 0.425 175.885 175.510 -0.084 0.000 1.216 128 N CA 0.061 53.064 53.050 -0.077 0.000 0.879 128 N CB 0.833 39.258 38.487 -0.103 0.000 1.167 128 N HN 0.401 nan 8.380 nan 0.000 0.515 129 E N 1.625 121.777 120.200 -0.079 0.000 2.187 129 E HA -0.213 4.024 4.350 -0.189 0.000 0.199 129 E C 1.047 177.630 176.600 -0.029 0.000 1.004 129 E CA 1.609 57.968 56.400 -0.068 0.000 0.813 129 E CB 0.122 29.786 29.700 -0.060 0.000 0.736 129 E HN 0.345 nan 8.360 nan 0.000 0.468 130 D N 0.165 120.555 120.400 -0.016 0.000 2.384 130 D HA -0.192 4.335 4.640 -0.189 0.000 0.222 130 D C 0.916 177.232 176.300 0.028 0.000 0.976 130 D CA 0.771 54.775 54.000 0.007 0.000 0.915 130 D CB -0.093 40.710 40.800 0.006 0.000 0.896 130 D HN 0.203 nan 8.370 nan 0.000 0.523 131 K N 0.097 120.516 120.400 0.032 0.000 2.498 131 K HA 0.288 4.494 4.320 -0.189 0.000 0.207 131 K C -0.088 176.608 176.600 0.160 0.000 1.033 131 K CA -0.136 56.210 56.287 0.098 0.000 1.138 131 K CB 0.712 33.293 32.500 0.135 0.000 0.860 131 K HN 0.172 nan 8.250 nan 0.000 0.490 132 L N 1.564 122.843 121.223 0.094 0.000 2.362 132 L HA 0.337 4.563 4.340 -0.189 0.000 0.271 132 L C -0.073 176.856 176.870 0.099 0.000 1.002 132 L CA -1.382 53.529 54.840 0.119 0.000 0.818 132 L CB 1.408 43.488 42.059 0.035 0.000 1.298 132 L HN 0.109 nan 8.230 nan 0.000 0.420 133 N N -0.788 117.976 118.700 0.107 0.000 2.294 133 N HA -0.045 4.581 4.740 -0.189 0.000 0.248 133 N C 0.862 176.457 175.510 0.142 0.000 1.300 133 N CA -0.163 52.953 53.050 0.111 0.000 0.925 133 N CB 0.231 38.776 38.487 0.096 0.000 1.188 133 N HN 0.624 nan 8.380 nan 0.000 0.512 134 H N -1.132 117.980 119.070 0.070 0.000 2.265 134 H HA -0.229 4.213 4.556 -0.189 0.000 0.295 134 H C 1.935 177.335 175.328 0.120 0.000 1.084 134 H CA 2.566 58.657 56.048 0.072 0.000 1.261 134 H CB -0.736 29.059 29.762 0.055 0.000 1.360 134 H HN 0.820 nan 8.280 nan 0.000 0.487 135 H N -0.391 118.616 119.070 -0.104 0.000 2.319 135 H HA -0.176 4.266 4.556 -0.190 0.000 0.297 135 H C 2.268 177.545 175.328 -0.085 0.000 1.097 135 H CA 1.784 57.750 56.048 -0.136 0.000 1.285 135 H CB 0.140 29.881 29.762 -0.034 0.000 1.368 135 H HN 0.544 nan 8.280 nan 0.000 0.495 136 Q N -0.027 119.859 119.800 0.144 0.000 2.170 136 Q HA -0.155 4.071 4.340 -0.189 0.000 0.203 136 Q C 2.511 178.528 176.000 0.029 0.000 0.976 136 Q CA 1.044 56.892 55.803 0.075 0.000 0.858 136 Q CB -0.052 28.721 28.738 0.059 0.000 0.907 136 Q HN 0.433 nan 8.270 nan 0.000 0.433 137 R N 0.653 121.152 120.500 -0.002 0.000 2.082 137 R HA -0.160 4.066 4.340 -0.189 0.000 0.234 137 R C 2.137 178.379 176.300 -0.097 0.000 1.136 137 R CA 1.493 57.564 56.100 -0.048 0.000 0.935 137 R CB -0.134 30.159 30.300 -0.012 0.000 0.842 137 R HN 0.208 nan 8.270 nan 0.000 0.430 138 I N 0.354 120.838 120.570 -0.143 0.000 2.361 138 I HA -0.145 3.911 4.170 -0.189 0.000 0.251 138 I C 2.423 178.544 176.117 0.007 0.000 1.133 138 I CA 1.515 62.746 61.300 -0.115 0.000 1.413 138 I CB -1.706 36.230 38.000 -0.107 0.000 1.073 138 I HN 0.418 nan 8.210 nan 0.000 0.424 139 G N 1.277 110.145 108.800 0.113 0.000 2.440 139 G HA2 -0.263 3.583 3.960 -0.189 0.000 0.218 139 G HA3 -0.263 3.583 3.960 -0.189 0.000 0.218 139 G C 1.762 176.712 174.900 0.084 0.000 1.154 139 G CA 0.733 45.968 45.100 0.225 0.000 0.767 139 G HN 0.373 nan 8.290 nan 0.000 0.552 140 L N 0.495 121.703 121.223 -0.024 0.000 2.109 140 L HA 0.223 4.450 4.340 -0.189 0.000 0.207 140 L C 2.578 179.357 176.870 -0.151 0.000 1.086 140 L CA 2.147 56.939 54.840 -0.080 0.000 0.760 140 L CB -0.439 41.541 42.059 -0.132 0.000 0.910 140 L HN 0.223 nan 8.230 nan 0.000 0.437 141 K N -0.976 119.251 120.400 -0.288 0.000 2.074 141 K HA -0.218 3.988 4.320 -0.189 0.000 0.209 141 K C 0.381 176.530 176.600 -0.750 0.000 1.048 141 K CA 1.938 57.886 56.287 -0.565 0.000 0.926 141 K CB -0.170 31.848 32.500 -0.803 0.000 0.713 141 K HN 0.453 nan 8.250 nan 0.000 0.444 142 Y N -0.570 119.471 120.300 -0.430 0.000 2.734 142 Y HA 0.135 4.572 4.550 -0.188 0.000 0.278 142 Y C 0.702 176.222 175.900 -0.634 0.000 1.108 142 Y CA -1.022 56.653 58.100 -0.708 0.000 1.211 142 Y CB -0.235 37.389 38.460 -1.393 0.000 1.182 142 Y HN 0.039 nan 8.280 nan 0.000 0.547 143 F N 1.073 120.860 119.950 -0.273 0.000 2.087 143 F HA -0.202 4.212 4.527 -0.189 0.000 0.299 143 F C 2.040 177.819 175.800 -0.035 0.000 1.100 143 F CA 2.144 60.078 58.000 -0.111 0.000 1.226 143 F CB -0.590 38.373 39.000 -0.062 0.000 0.983 143 F HN 0.194 nan 8.300 nan 0.000 0.479 144 G N -0.192 108.482 108.800 -0.210 0.000 2.484 144 G HA2 -0.277 3.570 3.960 -0.189 0.000 0.215 144 G HA3 -0.277 3.570 3.960 -0.189 0.000 0.215 144 G C 1.410 176.207 174.900 -0.171 0.000 1.219 144 G CA 0.922 45.867 45.100 -0.259 0.000 0.791 144 G HN 0.348 nan 8.290 nan 0.000 0.550 145 D N 0.557 120.911 120.400 -0.077 0.000 2.157 145 D HA -0.139 4.388 4.640 -0.189 0.000 0.191 145 D C 2.145 178.529 176.300 0.141 0.000 1.004 145 D CA 0.884 54.897 54.000 0.021 0.000 0.854 145 D CB -0.402 40.426 40.800 0.046 0.000 0.936 145 D HN 0.238 nan 8.370 nan 0.000 0.446 146 F N 1.005 120.940 119.950 -0.025 0.000 2.494 146 F HA -0.034 4.381 4.527 -0.187 0.000 0.298 146 F C 2.261 178.007 175.800 -0.089 0.000 1.106 146 F CA 0.380 58.353 58.000 -0.044 0.000 1.452 146 F CB -0.459 38.538 39.000 -0.005 0.000 1.085 146 F HN -0.008 nan 8.300 nan 0.000 0.569 147 E N 0.483 120.693 120.200 0.016 0.000 2.299 147 E HA -0.031 4.206 4.350 -0.189 0.000 0.193 147 E C 0.599 177.191 176.600 -0.013 0.000 0.998 147 E CA 0.291 56.652 56.400 -0.065 0.000 0.851 147 E CB 0.109 29.673 29.700 -0.227 0.000 0.795 147 E HN 0.360 nan 8.360 nan 0.000 0.492 148 K N 1.301 121.710 120.400 0.015 0.000 2.154 148 K HA 0.219 4.425 4.320 -0.189 0.000 0.264 148 K C 0.531 177.151 176.600 0.032 0.000 1.008 148 K CA -0.568 55.734 56.287 0.025 0.000 0.937 148 K CB 1.073 33.596 32.500 0.038 0.000 1.002 148 K HN -0.212 nan 8.250 nan 0.000 0.469 149 R N 1.338 121.854 120.500 0.027 0.000 2.637 149 R HA 0.331 4.558 4.340 -0.189 0.000 0.269 149 R C 0.206 176.522 176.300 0.027 0.000 1.089 149 R CA -0.334 55.779 56.100 0.022 0.000 1.177 149 R CB 0.234 30.547 30.300 0.022 0.000 1.091 149 R HN 0.567 nan 8.270 nan 0.000 0.540 150 I N 3.100 123.681 120.570 0.018 0.000 2.359 150 I HA 0.236 4.292 4.170 -0.189 0.000 0.284 150 I C -2.119 174.013 176.117 0.024 0.000 1.018 150 I CA -2.318 58.991 61.300 0.014 0.000 1.173 150 I CB 1.778 39.771 38.000 -0.012 0.000 1.326 150 I HN 0.111 nan 8.210 nan 0.000 0.462 151 P HA 0.037 nan 4.420 nan 0.000 0.265 151 P C 0.664 177.992 177.300 0.047 0.000 1.193 151 P CA -0.100 63.026 63.100 0.043 0.000 0.765 151 P CB 0.655 32.387 31.700 0.053 0.000 0.823 152 R N 3.200 123.743 120.500 0.071 0.000 2.117 152 R HA -0.233 3.994 4.340 -0.189 0.000 0.243 152 R C 1.794 178.157 176.300 0.105 0.000 1.143 152 R CA 1.705 57.881 56.100 0.127 0.000 0.968 152 R CB -0.209 30.171 30.300 0.134 0.000 0.863 152 R HN 0.547 nan 8.270 nan 0.000 0.444 153 E N 0.120 120.359 120.200 0.065 0.000 2.209 153 E HA -0.216 4.020 4.350 -0.189 0.000 0.196 153 E C 1.393 177.996 176.600 0.004 0.000 0.993 153 E CA 1.346 57.773 56.400 0.046 0.000 0.819 153 E CB 0.146 29.873 29.700 0.045 0.000 0.745 153 E HN 0.474 nan 8.360 nan 0.000 0.477 154 E N -0.650 119.536 120.200 -0.024 0.000 2.170 154 E HA -0.092 4.145 4.350 -0.189 0.000 0.191 154 E C 2.016 178.540 176.600 -0.128 0.000 0.981 154 E CA 0.422 56.753 56.400 -0.114 0.000 0.830 154 E CB 0.120 29.732 29.700 -0.147 0.000 0.775 154 E HN 0.246 nan 8.360 nan 0.000 0.470 155 M N 0.409 119.950 119.600 -0.097 0.000 2.159 155 M HA -0.143 4.223 4.480 -0.189 0.000 0.263 155 M C 2.225 178.349 176.300 -0.293 0.000 1.063 155 M CA 1.343 56.512 55.300 -0.219 0.000 1.110 155 M CB -0.719 31.760 32.600 -0.203 0.000 1.374 155 M HN 0.180 nan 8.290 nan 0.000 0.411 156 L N -0.345 120.811 121.223 -0.113 0.000 2.083 156 L HA -0.241 3.986 4.340 -0.189 0.000 0.209 156 L C 2.509 179.318 176.870 -0.102 0.000 1.083 156 L CA 1.186 55.993 54.840 -0.056 0.000 0.752 156 L CB -0.642 41.450 42.059 0.055 0.000 0.899 156 L HN 0.403 nan 8.230 nan 0.000 0.433 157 Q N -0.639 119.093 119.800 -0.113 0.000 2.187 157 Q HA -0.098 4.128 4.340 -0.189 0.000 0.199 157 Q C 2.209 178.098 176.000 -0.186 0.000 0.957 157 Q CA 1.088 56.813 55.803 -0.130 0.000 0.857 157 Q CB -0.159 28.501 28.738 -0.130 0.000 0.929 157 Q HN 0.508 nan 8.270 nan 0.000 0.453 158 M N 0.704 120.190 119.600 -0.190 0.000 2.229 158 M HA -0.175 4.191 4.480 -0.189 0.000 0.264 158 M C 2.335 178.455 176.300 -0.299 0.000 1.063 158 M CA 1.370 56.547 55.300 -0.206 0.000 1.114 158 M CB -0.131 32.461 32.600 -0.013 0.000 1.387 158 M HN 0.206 nan 8.290 nan 0.000 0.420 159 Q N 0.863 120.509 119.800 -0.257 0.000 2.020 159 Q HA -0.223 4.003 4.340 -0.189 0.000 0.202 159 Q C 1.321 177.201 176.000 -0.200 0.000 0.982 159 Q CA 1.856 57.518 55.803 -0.235 0.000 0.838 159 Q CB 0.025 28.617 28.738 -0.242 0.000 0.899 159 Q HN 0.442 nan 8.270 nan 0.000 0.423 160 D N 0.527 120.822 120.400 -0.175 0.000 2.123 160 D HA -0.178 4.349 4.640 -0.189 0.000 0.196 160 D C 1.959 178.139 176.300 -0.200 0.000 0.992 160 D CA 1.215 55.128 54.000 -0.145 0.000 0.833 160 D CB -0.300 40.435 40.800 -0.108 0.000 0.954 160 D HN 0.385 nan 8.370 nan 0.000 0.455 161 I N 0.569 120.954 120.570 -0.308 0.000 2.163 161 I HA -0.248 3.809 4.170 -0.189 0.000 0.243 161 I C 2.452 178.328 176.117 -0.401 0.000 1.085 161 I CA 0.757 61.811 61.300 -0.410 0.000 1.347 161 I CB -0.247 37.307 38.000 -0.742 0.000 1.044 161 I HN -0.094 nan 8.210 nan 0.000 0.408 162 V N 0.513 120.166 119.914 -0.435 0.000 2.244 162 V HA -0.265 3.741 4.120 -0.189 0.000 0.244 162 V C 2.376 178.369 176.094 -0.168 0.000 1.042 162 V CA 1.563 63.691 62.300 -0.286 0.000 1.006 162 V CB -0.571 31.128 31.823 -0.206 0.000 0.641 162 V HN 0.269 nan 8.190 nan 0.000 0.446 163 L N 0.644 121.787 121.223 -0.133 0.000 2.127 163 L HA -0.132 4.094 4.340 -0.189 0.000 0.211 163 L C 2.200 179.032 176.870 -0.064 0.000 1.089 163 L CA 1.746 56.541 54.840 -0.074 0.000 0.757 163 L CB -1.029 41.001 42.059 -0.049 0.000 0.899 163 L HN 0.375 nan 8.230 nan 0.000 0.434 164 N N -0.859 117.787 118.700 -0.089 0.000 2.354 164 N HA -0.098 4.528 4.740 -0.189 0.000 0.179 164 N C 1.467 176.938 175.510 -0.066 0.000 1.021 164 N CA 0.629 53.638 53.050 -0.068 0.000 0.887 164 N CB 0.152 38.593 38.487 -0.078 0.000 0.974 164 N HN 0.361 nan 8.380 nan 0.000 0.437 165 E N 0.469 120.610 120.200 -0.098 0.000 2.385 165 E HA 0.041 4.278 4.350 -0.189 0.000 0.194 165 E C 2.020 178.581 176.600 -0.065 0.000 1.013 165 E CA 0.142 56.492 56.400 -0.083 0.000 0.866 165 E CB 0.208 29.839 29.700 -0.115 0.000 0.832 165 E HN 0.107 nan 8.360 nan 0.000 0.500 166 V N 1.368 121.236 119.914 -0.077 0.000 2.302 166 V HA -0.138 3.868 4.120 -0.189 0.000 0.243 166 V C 2.446 178.576 176.094 0.061 0.000 1.036 166 V CA 1.399 63.649 62.300 -0.082 0.000 1.020 166 V CB -0.364 31.382 31.823 -0.128 0.000 0.657 166 V HN 0.164 nan 8.190 nan 0.000 0.453 167 K N 0.390 120.820 120.400 0.050 0.000 2.360 167 K HA -0.210 3.997 4.320 -0.189 0.000 0.201 167 K C 1.905 178.548 176.600 0.072 0.000 1.046 167 K CA 1.370 57.702 56.287 0.075 0.000 0.940 167 K CB -0.043 32.476 32.500 0.032 0.000 0.748 167 K HN 0.416 nan 8.250 nan 0.000 0.465 168 K N -0.327 120.103 120.400 0.050 0.000 2.418 168 K HA 0.013 4.219 4.320 -0.189 0.000 0.195 168 K C 1.599 178.241 176.600 0.069 0.000 1.035 168 K CA 0.307 56.619 56.287 0.042 0.000 1.003 168 K CB 0.553 33.061 32.500 0.013 0.000 0.793 168 K HN -0.027 nan 8.250 nan 0.000 0.494 169 V N 0.431 120.418 119.914 0.123 0.000 2.685 169 V HA -0.007 3.999 4.120 -0.189 0.000 0.244 169 V C 0.137 176.350 176.094 0.198 0.000 1.054 169 V CA 0.767 63.168 62.300 0.168 0.000 1.076 169 V CB 0.194 32.157 31.823 0.232 0.000 0.725 169 V HN 0.246 nan 8.190 nan 0.000 0.467 170 D N -1.156 119.400 120.400 0.260 0.000 2.484 170 D HA 0.065 4.591 4.640 -0.189 0.000 0.206 170 D C 0.861 177.232 176.300 0.118 0.000 1.322 170 D CA 0.577 54.660 54.000 0.138 0.000 0.913 170 D CB 1.538 42.352 40.800 0.024 0.000 1.559 170 D HN 0.129 nan 8.370 nan 0.000 0.565 171 S N 2.281 118.012 115.700 0.053 0.000 2.520 171 S HA -0.173 4.184 4.470 -0.189 0.000 0.249 171 S C 0.972 175.556 174.600 -0.026 0.000 0.983 171 S CA 0.982 59.197 58.200 0.025 0.000 0.958 171 S CB -0.075 63.127 63.200 0.004 0.000 0.750 171 S HN 0.565 nan 8.310 nan 0.000 0.527 172 E N -0.617 119.513 120.200 -0.118 0.000 2.474 172 E HA 0.154 4.390 4.350 -0.189 0.000 0.195 172 E C -0.779 175.656 176.600 -0.275 0.000 1.039 172 E CA -0.282 55.958 56.400 -0.267 0.000 0.881 172 E CB 0.170 29.591 29.700 -0.465 0.000 0.970 172 E HN 0.587 nan 8.360 nan 0.000 0.486 173 Y N 0.733 120.984 120.300 -0.081 0.000 2.359 173 Y HA 0.204 4.640 4.550 -0.190 0.000 0.330 173 Y C 0.388 176.280 175.900 -0.014 0.000 1.143 173 Y CA -0.114 57.991 58.100 0.008 0.000 1.318 173 Y CB 0.520 39.033 38.460 0.088 0.000 1.234 173 Y HN -0.108 nan 8.280 nan 0.000 0.522 174 I N 3.684 124.362 120.570 0.181 0.000 2.411 174 I HA 0.485 4.542 4.170 -0.189 0.000 0.284 174 I C -0.483 175.699 176.117 0.108 0.000 1.012 174 I CA -0.781 60.568 61.300 0.082 0.000 1.119 174 I CB 1.123 39.116 38.000 -0.012 0.000 1.261 174 I HN 0.618 nan 8.210 nan 0.000 0.448 175 A N 4.652 127.523 122.820 0.084 0.000 2.276 175 A HA 0.811 5.017 4.320 -0.189 0.000 0.316 175 A C -0.233 177.413 177.584 0.103 0.000 1.229 175 A CA -0.345 51.741 52.037 0.082 0.000 0.851 175 A CB 0.713 19.727 19.000 0.024 0.000 1.165 175 A HN 0.616 nan 8.150 nan 0.000 0.513 176 T N 1.934 116.582 114.554 0.157 0.000 2.812 176 T HA 0.456 4.693 4.350 -0.189 0.000 0.282 176 T C -0.351 174.463 174.700 0.191 0.000 0.990 176 T CA -0.429 61.785 62.100 0.190 0.000 0.960 176 T CB 1.375 70.409 68.868 0.277 0.000 0.948 176 T HN 0.398 nan 8.240 nan 0.000 0.438 177 V N 3.086 123.101 119.914 0.168 0.000 2.461 177 V HA 0.243 4.250 4.120 -0.189 0.000 0.275 177 V C 0.468 176.694 176.094 0.220 0.000 1.047 177 V CA -0.267 62.114 62.300 0.134 0.000 0.955 177 V CB 0.145 31.956 31.823 -0.020 0.000 0.988 177 V HN 1.114 nan 8.190 nan 0.000 0.471 178 C N 3.049 122.426 119.300 0.129 0.000 2.769 178 C HA 0.899 5.245 4.460 -0.189 0.000 0.086 178 C C 1.549 176.518 174.990 -0.034 0.000 2.496 178 C CA 0.392 59.451 59.018 0.068 0.000 1.923 178 C CB -0.083 27.693 27.740 0.060 0.000 2.940 178 C HN 1.213 nan 8.230 nan 0.000 0.347 179 G N 1.093 109.767 108.800 -0.209 0.000 2.578 179 G HA2 -0.315 3.531 3.960 -0.189 0.000 0.284 179 G HA3 -0.315 3.531 3.960 -0.189 0.000 0.284 179 G C 1.052 175.904 174.900 -0.080 0.000 1.283 179 G CA 1.356 46.329 45.100 -0.212 0.000 0.944 179 G HN 1.579 nan 8.290 nan 0.000 0.558 180 S N -0.968 114.698 115.700 -0.056 0.000 2.419 180 S HA -0.102 4.254 4.470 -0.189 0.000 0.235 180 S C 2.123 176.734 174.600 0.018 0.000 1.019 180 S CA 2.191 60.375 58.200 -0.027 0.000 0.982 180 S CB -0.326 62.864 63.200 -0.018 0.000 0.789 180 S HN 1.300 nan 8.310 nan 0.000 0.490 181 F N 3.051 122.955 119.950 -0.078 0.000 2.069 181 F HA -0.017 4.400 4.527 -0.185 0.000 0.298 181 F C 2.679 178.453 175.800 -0.044 0.000 1.113 181 F CA 1.833 59.801 58.000 -0.054 0.000 1.214 181 F CB -0.546 38.426 39.000 -0.048 0.000 0.978 181 F HN 0.144 nan 8.300 nan 0.000 0.474 182 R N 0.423 120.934 120.500 0.017 0.000 2.200 182 R HA -0.102 4.124 4.340 -0.189 0.000 0.234 182 R C 1.815 178.028 176.300 -0.145 0.000 1.127 182 R CA 1.193 57.247 56.100 -0.077 0.000 0.989 182 R CB -0.202 30.130 30.300 0.052 0.000 0.869 182 R HN 0.298 nan 8.270 nan 0.000 0.459 183 R N -0.849 119.571 120.500 -0.134 0.000 2.320 183 R HA 0.108 4.334 4.340 -0.189 0.000 0.211 183 R C 0.858 177.061 176.300 -0.161 0.000 0.931 183 R CA 0.557 56.572 56.100 -0.142 0.000 1.071 183 R CB 0.573 30.797 30.300 -0.127 0.000 1.025 183 R HN 0.480 nan 8.270 nan 0.000 0.495 184 G N 0.874 109.538 108.800 -0.226 0.000 2.179 184 G HA2 -0.358 3.488 3.960 -0.189 0.000 0.260 184 G HA3 -0.358 3.488 3.960 -0.189 0.000 0.260 184 G C 0.394 175.205 174.900 -0.150 0.000 0.977 184 G CA 0.115 45.084 45.100 -0.217 0.000 0.641 184 G HN 0.547 nan 8.290 nan 0.000 0.533 185 A N 0.041 122.796 122.820 -0.109 0.000 2.561 185 A HA 0.465 4.672 4.320 -0.189 0.000 0.234 185 A C 1.364 178.932 177.584 -0.027 0.000 1.055 185 A CA 1.160 53.165 52.037 -0.052 0.000 0.756 185 A CB 0.295 19.280 19.000 -0.025 0.000 0.986 185 A HN 0.266 nan 8.150 nan 0.000 0.505 186 E N 0.211 120.403 120.200 -0.014 0.000 2.427 186 E HA -0.001 4.235 4.350 -0.189 0.000 0.196 186 E C 0.512 177.131 176.600 0.032 0.000 1.028 186 E CA 1.163 57.566 56.400 0.006 0.000 0.864 186 E CB -0.043 29.656 29.700 -0.001 0.000 0.813 186 E HN 0.777 nan 8.360 nan 0.000 0.514 187 S N -1.534 114.185 115.700 0.032 0.000 2.556 187 S HA 0.659 5.016 4.470 -0.189 0.000 0.271 187 S C -0.471 174.151 174.600 0.037 0.000 1.135 187 S CA -0.818 57.405 58.200 0.038 0.000 0.858 187 S CB 2.370 65.585 63.200 0.025 0.000 1.114 187 S HN -0.147 nan 8.310 nan 0.000 0.468 188 S N 0.282 116.002 115.700 0.034 0.000 2.570 188 S HA 0.699 5.055 4.470 -0.189 0.000 0.286 188 S C 1.111 175.706 174.600 -0.008 0.000 1.099 188 S CA -0.426 57.785 58.200 0.018 0.000 0.913 188 S CB 1.586 64.807 63.200 0.035 0.000 1.085 188 S HN 1.088 nan 8.310 nan 0.000 0.480 189 G N 0.846 109.631 108.800 -0.025 0.000 2.430 189 G HA2 0.151 3.997 3.960 -0.189 0.000 0.216 189 G HA3 0.151 3.997 3.960 -0.189 0.000 0.216 189 G C 0.055 174.915 174.900 -0.066 0.000 1.146 189 G CA 0.839 45.917 45.100 -0.036 0.000 0.793 189 G HN 0.781 nan 8.290 nan 0.000 0.537 190 D N -2.267 118.083 120.400 -0.083 0.000 2.713 190 D HA 0.262 4.788 4.640 -0.189 0.000 0.306 190 D C -0.814 175.422 176.300 -0.106 0.000 1.299 190 D CA -0.904 53.028 54.000 -0.113 0.000 0.823 190 D CB 0.530 41.240 40.800 -0.152 0.000 1.353 190 D HN 0.001 nan 8.370 nan 0.000 0.447 191 M N 0.817 120.356 119.600 -0.102 0.000 2.101 191 M HA 0.349 4.716 4.480 -0.189 0.000 0.340 191 M C -1.584 174.671 176.300 -0.075 0.000 1.057 191 M CA -0.404 54.840 55.300 -0.093 0.000 0.984 191 M CB 0.842 33.407 32.600 -0.059 0.000 1.560 191 M HN 0.163 nan 8.290 nan 0.000 0.435 192 D N 5.275 125.600 120.400 -0.126 0.000 2.349 192 D HA 0.341 4.868 4.640 -0.189 0.000 0.232 192 D C -0.960 175.387 176.300 0.078 0.000 1.071 192 D CA -0.122 53.781 54.000 -0.163 0.000 0.832 192 D CB 2.088 42.449 40.800 -0.731 0.000 1.086 192 D HN 0.348 nan 8.370 nan 0.000 0.504 193 V N 3.434 123.536 119.914 0.313 0.000 2.357 193 V HA 0.194 4.200 4.120 -0.189 0.000 0.284 193 V C -0.040 176.274 176.094 0.368 0.000 1.018 193 V CA -0.877 61.595 62.300 0.287 0.000 0.841 193 V CB 1.653 33.568 31.823 0.153 0.000 0.991 193 V HN 0.339 nan 8.190 nan 0.000 0.437 194 L N 6.394 127.819 121.223 0.338 0.000 2.305 194 L HA 0.677 4.903 4.340 -0.189 0.000 0.281 194 L C -0.756 176.221 176.870 0.177 0.000 1.085 194 L CA 0.031 55.000 54.840 0.216 0.000 0.813 194 L CB 1.268 43.482 42.059 0.258 0.000 1.157 194 L HN 0.613 nan 8.230 nan 0.000 0.436 195 L N 4.610 125.919 121.223 0.142 0.000 2.386 195 L HA 0.838 5.065 4.340 -0.189 0.000 0.271 195 L C -0.697 176.314 176.870 0.235 0.000 0.993 195 L CA 0.176 55.109 54.840 0.155 0.000 0.819 195 L CB 2.165 44.270 42.059 0.076 0.000 1.294 195 L HN 0.866 nan 8.230 nan 0.000 0.414 196 T N 0.383 115.104 114.554 0.277 0.000 2.952 196 T HA 0.507 4.744 4.350 -0.189 0.000 0.305 196 T C -1.178 173.728 174.700 0.344 0.000 1.064 196 T CA -0.640 61.642 62.100 0.304 0.000 1.008 196 T CB 1.250 70.241 68.868 0.205 0.000 1.078 196 T HN 0.731 nan 8.240 nan 0.000 0.459 197 H N 3.327 122.543 119.070 0.243 0.000 2.717 197 H HA 0.431 4.873 4.556 -0.189 0.000 0.366 197 H C -2.256 173.105 175.328 0.056 0.000 1.132 197 H CA -2.348 53.744 56.048 0.074 0.000 1.180 197 H CB 2.958 32.677 29.762 -0.072 0.000 1.678 197 H HN 0.417 nan 8.280 nan 0.000 0.537 198 P HA -0.110 nan 4.420 nan 0.000 0.228 198 P C 1.031 178.426 177.300 0.159 0.000 1.151 198 P CA 0.721 63.802 63.100 -0.031 0.000 0.770 198 P CB 0.340 31.943 31.700 -0.161 0.000 0.786 199 S N -1.539 114.446 115.700 0.476 0.000 2.603 199 S HA 0.050 4.406 4.470 -0.189 0.000 0.220 199 S C 0.120 174.883 174.600 0.272 0.000 0.967 199 S CA -0.512 57.863 58.200 0.291 0.000 0.920 199 S CB -0.751 62.533 63.200 0.140 0.000 0.773 199 S HN 0.052 nan 8.310 nan 0.000 0.529 200 F N 2.314 122.332 119.950 0.113 0.000 2.659 200 F HA 0.549 4.962 4.527 -0.190 0.000 0.342 200 F C -0.245 175.597 175.800 0.070 0.000 1.168 200 F CA -0.434 57.610 58.000 0.073 0.000 1.003 200 F CB 1.163 40.212 39.000 0.082 0.000 1.267 200 F HN 0.106 nan 8.300 nan 0.000 0.463 201 T N 0.238 114.563 114.554 -0.382 0.000 2.742 201 T HA 0.342 4.579 4.350 -0.189 0.000 0.282 201 T C 0.917 175.328 174.700 -0.481 0.000 1.025 201 T CA -0.003 61.858 62.100 -0.398 0.000 1.020 201 T CB 1.100 69.877 68.868 -0.152 0.000 1.317 201 T HN 0.491 nan 8.240 nan 0.000 0.538 202 S N -0.456 115.061 115.700 -0.305 0.000 2.469 202 S HA -0.076 4.281 4.470 -0.189 0.000 0.238 202 S C 1.385 175.891 174.600 -0.157 0.000 0.998 202 S CA 0.676 58.734 58.200 -0.238 0.000 0.957 202 S CB -0.559 62.556 63.200 -0.142 0.000 0.764 202 S HN 0.655 nan 8.310 nan 0.000 0.514 203 E N 1.421 121.548 120.200 -0.122 0.000 2.318 203 E HA 0.149 4.385 4.350 -0.189 0.000 0.193 203 E C 0.537 177.114 176.600 -0.039 0.000 0.998 203 E CA 0.757 57.118 56.400 -0.065 0.000 0.859 203 E CB 0.478 30.153 29.700 -0.042 0.000 0.812 203 E HN 0.766 nan 8.360 nan 0.000 0.492 204 S N -2.001 113.678 115.700 -0.035 0.000 2.683 204 S HA 0.178 4.534 4.470 -0.189 0.000 0.278 204 S C -0.684 173.993 174.600 0.128 0.000 1.059 204 S CA -0.920 57.301 58.200 0.036 0.000 0.847 204 S CB 1.099 64.316 63.200 0.030 0.000 1.078 204 S HN -0.159 nan 8.310 nan 0.000 0.456 205 T N 2.171 116.836 114.554 0.185 0.000 3.400 205 T HA 0.315 4.552 4.350 -0.189 0.000 0.364 205 T C 1.025 175.796 174.700 0.117 0.000 1.636 205 T CA -0.669 61.585 62.100 0.257 0.000 1.211 205 T CB 0.214 69.201 68.868 0.198 0.000 1.180 205 T HN 0.596 nan 8.240 nan 0.000 0.730 206 K N 1.341 121.804 120.400 0.104 0.000 2.211 206 K HA -0.042 4.164 4.320 -0.189 0.000 0.204 206 K C 0.737 177.347 176.600 0.015 0.000 1.047 206 K CA 1.010 57.327 56.287 0.050 0.000 0.935 206 K CB 0.228 32.759 32.500 0.051 0.000 0.728 206 K HN 0.520 nan 8.250 nan 0.000 0.452 207 Q N 0.309 120.111 119.800 0.003 0.000 2.285 207 Q HA 0.279 4.506 4.340 -0.189 0.000 0.269 207 Q C -2.572 173.385 176.000 -0.072 0.000 1.030 207 Q CA -2.036 53.731 55.803 -0.059 0.000 0.788 207 Q CB 2.747 31.399 28.738 -0.143 0.000 1.266 207 Q HN -0.023 nan 8.270 nan 0.000 0.438 208 P HA 0.211 nan 4.420 nan 0.000 0.281 208 P C -0.125 177.127 177.300 -0.080 0.000 1.281 208 P CA 0.061 63.116 63.100 -0.076 0.000 0.811 208 P CB 0.880 32.546 31.700 -0.057 0.000 1.154 209 K N -1.163 119.198 120.400 -0.066 0.000 3.445 209 K HA -0.215 3.992 4.320 -0.189 0.000 0.316 209 K C 1.471 178.075 176.600 0.008 0.000 1.278 209 K CA 1.790 58.055 56.287 -0.036 0.000 0.976 209 K CB -2.982 29.440 32.500 -0.131 0.000 1.238 209 K HN 0.473 nan 8.250 nan 0.000 0.430 210 L N -1.446 119.762 121.223 -0.025 0.000 2.089 210 L HA -0.205 4.022 4.340 -0.189 0.000 0.213 210 L C 2.641 179.569 176.870 0.098 0.000 1.079 210 L CA 2.171 57.040 54.840 0.049 0.000 0.758 210 L CB -0.305 41.750 42.059 -0.007 0.000 0.891 210 L HN 0.658 nan 8.230 nan 0.000 0.433 211 L N -1.374 119.865 121.223 0.027 0.000 2.162 211 L HA -0.174 4.052 4.340 -0.189 0.000 0.205 211 L C 2.610 179.490 176.870 0.016 0.000 1.086 211 L CA 1.604 56.445 54.840 0.001 0.000 0.778 211 L CB -0.836 41.223 42.059 -0.001 0.000 0.928 211 L HN 0.243 nan 8.230 nan 0.000 0.446 212 H N -0.253 118.790 119.070 -0.045 0.000 2.421 212 H HA -0.138 4.304 4.556 -0.189 0.000 0.298 212 H C 1.943 177.234 175.328 -0.061 0.000 1.087 212 H CA 1.933 57.955 56.048 -0.044 0.000 1.330 212 H CB 0.198 29.947 29.762 -0.021 0.000 1.388 212 H HN 0.538 nan 8.280 nan 0.000 0.526 213 Q N -0.203 119.720 119.800 0.205 0.000 2.020 213 Q HA -0.104 4.122 4.340 -0.189 0.000 0.202 213 Q C 2.645 178.659 176.000 0.023 0.000 0.982 213 Q CA 1.849 57.735 55.803 0.137 0.000 0.838 213 Q CB 0.080 28.890 28.738 0.120 0.000 0.899 213 Q HN 0.292 nan 8.270 nan 0.000 0.423 214 V N 0.317 120.183 119.914 -0.080 0.000 2.392 214 V HA -0.227 3.779 4.120 -0.189 0.000 0.249 214 V C 2.267 178.236 176.094 -0.208 0.000 1.059 214 V CA 1.386 63.569 62.300 -0.193 0.000 1.051 214 V CB -0.521 31.103 31.823 -0.331 0.000 0.658 214 V HN 0.184 nan 8.190 nan 0.000 0.455 215 V N -0.247 119.506 119.914 -0.268 0.000 2.358 215 V HA -0.274 3.733 4.120 -0.189 0.000 0.246 215 V C 2.444 178.360 176.094 -0.297 0.000 1.047 215 V CA 2.270 64.306 62.300 -0.439 0.000 1.035 215 V CB -0.483 30.968 31.823 -0.620 0.000 0.658 215 V HN 0.633 nan 8.190 nan 0.000 0.452 216 E N -0.097 119.987 120.200 -0.192 0.000 2.031 216 E HA -0.331 3.906 4.350 -0.189 0.000 0.193 216 E C 2.278 178.830 176.600 -0.079 0.000 0.994 216 E CA 1.728 58.068 56.400 -0.100 0.000 0.800 216 E CB -0.115 29.616 29.700 0.052 0.000 0.752 216 E HN 0.553 nan 8.360 nan 0.000 0.447 217 Q N 0.724 120.487 119.800 -0.060 0.000 2.135 217 Q HA -0.143 4.084 4.340 -0.189 0.000 0.204 217 Q C 1.977 177.937 176.000 -0.067 0.000 0.981 217 Q CA 1.469 57.240 55.803 -0.053 0.000 0.856 217 Q CB -0.294 28.419 28.738 -0.041 0.000 0.902 217 Q HN 0.396 nan 8.270 nan 0.000 0.425 218 L N -0.328 120.844 121.223 -0.086 0.000 2.376 218 L HA -0.094 4.133 4.340 -0.189 0.000 0.219 218 L C 2.236 179.094 176.870 -0.020 0.000 1.133 218 L CA 0.893 55.715 54.840 -0.029 0.000 0.816 218 L CB -0.135 41.908 42.059 -0.026 0.000 0.933 218 L HN 0.318 nan 8.230 nan 0.000 0.449 219 Q N -0.569 119.176 119.800 -0.092 0.000 2.250 219 Q HA -0.128 4.099 4.340 -0.189 0.000 0.200 219 Q C 2.017 177.895 176.000 -0.204 0.000 0.941 219 Q CA 0.430 56.167 55.803 -0.111 0.000 0.872 219 Q CB 0.152 28.829 28.738 -0.101 0.000 0.965 219 Q HN 0.294 nan 8.270 nan 0.000 0.480 220 K N 1.197 121.499 120.400 -0.163 0.000 2.152 220 K HA -0.116 4.091 4.320 -0.189 0.000 0.206 220 K C 1.485 177.917 176.600 -0.281 0.000 1.048 220 K CA 1.495 57.668 56.287 -0.189 0.000 0.933 220 K CB 0.190 32.638 32.500 -0.086 0.000 0.721 220 K HN 0.219 nan 8.250 nan 0.000 0.447 221 V N -2.228 117.581 119.914 -0.174 0.000 3.342 221 V HA 0.186 4.193 4.120 -0.189 0.000 0.322 221 V C -0.714 175.431 176.094 0.085 0.000 1.370 221 V CA -0.159 62.122 62.300 -0.033 0.000 1.170 221 V CB -1.138 30.702 31.823 0.027 0.000 1.101 221 V HN 0.413 nan 8.190 nan 0.000 0.442 222 H N -2.217 116.901 119.070 0.080 0.000 2.791 222 H HA -0.236 4.207 4.556 -0.189 0.000 0.302 222 H C 0.563 175.960 175.328 0.115 0.000 1.198 222 H CA 1.177 57.275 56.048 0.082 0.000 1.145 222 H CB -2.258 27.545 29.762 0.069 0.000 1.385 222 H HN 0.629 nan 8.280 nan 0.000 0.409 223 F N 0.366 120.326 119.950 0.016 0.000 2.243 223 F HA 0.277 4.690 4.527 -0.191 0.000 0.287 223 F C 1.127 176.924 175.800 -0.004 0.000 1.067 223 F CA 0.256 58.250 58.000 -0.010 0.000 1.304 223 F CB 0.408 39.378 39.000 -0.050 0.000 1.087 223 F HN 0.120 nan 8.300 nan 0.000 0.513 224 I N 1.767 122.283 120.570 -0.089 0.000 2.416 224 I HA 0.059 4.116 4.170 -0.189 0.000 0.288 224 I C 1.262 177.375 176.117 -0.007 0.000 1.051 224 I CA 0.452 61.683 61.300 -0.115 0.000 1.375 224 I CB 1.295 39.254 38.000 -0.068 0.000 1.407 224 I HN 0.271 nan 8.210 nan 0.000 0.516 225 T N 0.619 115.192 114.554 0.032 0.000 3.042 225 T HA 0.217 4.454 4.350 -0.189 0.000 0.245 225 T C 0.200 175.010 174.700 0.183 0.000 1.029 225 T CA 0.076 62.257 62.100 0.135 0.000 1.120 225 T CB 0.185 69.180 68.868 0.212 0.000 0.917 225 T HN 0.514 nan 8.240 nan 0.000 0.467 226 D N -0.095 120.425 120.400 0.199 0.000 2.570 226 D HA 0.581 5.108 4.640 -0.189 0.000 0.244 226 D C -1.410 175.019 176.300 0.216 0.000 1.178 226 D CA -0.508 53.628 54.000 0.227 0.000 0.881 226 D CB 2.094 43.054 40.800 0.267 0.000 1.453 226 D HN -0.022 nan 8.370 nan 0.000 0.447 227 T N 0.927 115.604 114.554 0.206 0.000 2.807 227 T HA 0.338 4.575 4.350 -0.189 0.000 0.279 227 T C 0.827 175.511 174.700 -0.026 0.000 0.993 227 T CA -0.537 61.592 62.100 0.048 0.000 0.970 227 T CB 1.077 70.038 68.868 0.155 0.000 0.950 227 T HN 0.235 nan 8.240 nan 0.000 0.441 228 L N 1.791 122.836 121.223 -0.297 0.000 2.253 228 L HA 0.261 4.487 4.340 -0.189 0.000 0.205 228 L C 0.915 177.664 176.870 -0.201 0.000 1.078 228 L CA 0.203 54.815 54.840 -0.379 0.000 0.805 228 L CB 0.188 41.825 42.059 -0.703 0.000 0.963 228 L HN 0.766 nan 8.230 nan 0.000 0.459 229 S N -0.719 114.832 115.700 -0.247 0.000 2.580 229 S HA 0.415 4.771 4.470 -0.189 0.000 0.281 229 S C -1.017 173.463 174.600 -0.201 0.000 1.129 229 S CA -0.962 57.167 58.200 -0.118 0.000 0.862 229 S CB 2.337 65.509 63.200 -0.046 0.000 1.090 229 S HN 0.128 nan 8.310 nan 0.000 0.451 230 K N 1.246 121.614 120.400 -0.053 0.000 2.581 230 K HA 0.640 4.846 4.320 -0.189 0.000 0.249 230 K C -0.086 176.554 176.600 0.067 0.000 0.966 230 K CA -0.394 55.916 56.287 0.038 0.000 0.811 230 K CB 1.409 34.013 32.500 0.172 0.000 1.223 230 K HN 1.014 nan 8.250 nan 0.000 0.438 231 G N 1.785 110.630 108.800 0.075 0.000 3.075 231 G HA2 0.206 4.052 3.960 -0.189 0.000 0.253 231 G HA3 0.206 4.052 3.960 -0.189 0.000 0.253 231 G C -0.211 174.723 174.900 0.057 0.000 1.353 231 G CA -0.501 44.634 45.100 0.059 0.000 1.051 231 G HN 0.713 nan 8.290 nan 0.000 0.553 232 E N -1.116 119.101 120.200 0.027 0.000 2.418 232 E HA -0.002 4.235 4.350 -0.189 0.000 0.197 232 E C 1.641 178.211 176.600 -0.051 0.000 1.026 232 E CA 1.359 57.753 56.400 -0.011 0.000 0.862 232 E CB 0.221 29.901 29.700 -0.034 0.000 0.799 232 E HN 0.514 nan 8.360 nan 0.000 0.518 233 T N -3.064 111.486 114.554 -0.008 0.000 3.186 233 T HA 0.181 4.417 4.350 -0.189 0.000 0.292 233 T C 0.137 174.865 174.700 0.047 0.000 0.915 233 T CA -0.565 61.531 62.100 -0.006 0.000 0.902 233 T CB 0.404 69.281 68.868 0.016 0.000 1.192 233 T HN -0.159 nan 8.240 nan 0.000 0.563 234 K N 0.705 121.147 120.400 0.070 0.000 2.613 234 K HA 0.559 4.765 4.320 -0.189 0.000 0.248 234 K C -2.044 174.635 176.600 0.132 0.000 0.959 234 K CA -0.875 55.468 56.287 0.092 0.000 0.855 234 K CB 1.640 34.181 32.500 0.068 0.000 1.143 234 K HN 0.193 nan 8.250 nan 0.000 0.437 235 F N 4.514 124.475 119.950 0.018 0.000 2.443 235 F HA 0.531 4.944 4.527 -0.191 0.000 0.335 235 F C -0.895 174.914 175.800 0.015 0.000 1.104 235 F CA -0.738 57.266 58.000 0.007 0.000 1.013 235 F CB 1.414 40.408 39.000 -0.010 0.000 1.136 235 F HN 0.492 nan 8.300 nan 0.000 0.470 236 M N 6.166 125.196 119.600 -0.950 0.000 2.106 236 M HA 0.617 4.983 4.480 -0.189 0.000 0.288 236 M C -0.796 174.932 176.300 -0.954 0.000 0.941 236 M CA -0.069 54.838 55.300 -0.654 0.000 0.934 236 M CB 1.185 33.565 32.600 -0.366 0.000 1.551 236 M HN 0.846 nan 8.290 nan 0.000 0.437 237 G N 2.487 110.958 108.800 -0.547 0.000 2.793 237 G HA2 0.702 4.548 3.960 -0.189 0.000 0.248 237 G HA3 0.702 4.548 3.960 -0.189 0.000 0.248 237 G C -1.951 172.904 174.900 -0.074 0.000 1.198 237 G CA -0.494 44.447 45.100 -0.266 0.000 0.865 237 G HN 0.514 nan 8.290 nan 0.000 0.534 238 V N -0.046 119.892 119.914 0.042 0.000 2.789 238 V HA 0.634 4.641 4.120 -0.189 0.000 0.311 238 V C -0.016 176.012 176.094 -0.111 0.000 1.073 238 V CA -0.587 61.707 62.300 -0.011 0.000 0.921 238 V CB 0.962 32.834 31.823 0.081 0.000 1.009 238 V HN 1.385 nan 8.190 nan 0.000 0.426 239 C N 2.498 121.621 119.300 -0.294 0.000 3.154 239 C HA 0.942 5.289 4.460 -0.189 0.000 0.312 239 C C -0.833 173.786 174.990 -0.618 0.000 1.349 239 C CA -0.756 57.852 59.018 -0.683 0.000 1.518 239 C CB 1.632 28.534 27.740 -1.397 0.000 1.934 239 C HN 1.002 nan 8.230 nan 0.000 0.462 240 Q N 0.885 120.270 119.800 -0.692 0.000 2.263 240 Q HA 0.528 4.755 4.340 -0.189 0.000 0.262 240 Q C -1.749 174.193 176.000 -0.097 0.000 0.984 240 Q CA -0.448 55.110 55.803 -0.409 0.000 0.813 240 Q CB 1.531 29.940 28.738 -0.548 0.000 1.299 240 Q HN 0.885 nan 8.270 nan 0.000 0.428 241 L N 6.194 127.400 121.223 -0.028 0.000 2.455 241 L HA 0.307 4.533 4.340 -0.189 0.000 0.272 241 L C -1.818 175.123 176.870 0.117 0.000 1.174 241 L CA -1.340 53.515 54.840 0.026 0.000 0.869 241 L CB 0.381 42.218 42.059 -0.370 0.000 1.130 241 L HN 0.520 nan 8.230 nan 0.000 0.474 242 P HA 0.112 nan 4.420 nan 0.000 0.274 242 P C -0.919 176.520 177.300 0.233 0.000 1.231 242 P CA -0.443 62.751 63.100 0.157 0.000 0.790 242 P CB 1.310 33.077 31.700 0.112 0.000 0.951 243 S N 1.185 116.987 115.700 0.170 0.000 2.718 243 S HA 0.531 4.887 4.470 -0.189 0.000 0.300 243 S C -0.030 174.606 174.600 0.059 0.000 1.117 243 S CA -0.844 57.426 58.200 0.116 0.000 1.002 243 S CB 1.437 64.626 63.200 -0.018 0.000 1.092 243 S HN 0.292 nan 8.310 nan 0.000 0.542 244 K N 0.680 121.099 120.400 0.031 0.000 2.098 244 K HA 0.320 4.526 4.320 -0.189 0.000 0.244 244 K C -0.219 176.382 176.600 0.001 0.000 1.014 244 K CA -0.876 55.423 56.287 0.020 0.000 0.917 244 K CB 0.229 32.741 32.500 0.020 0.000 1.072 244 K HN 0.524 nan 8.250 nan 0.000 0.477 245 N N 2.768 121.469 118.700 0.003 0.000 2.217 245 N HA -0.142 4.484 4.740 -0.189 0.000 0.268 245 N C -0.372 175.132 175.510 -0.011 0.000 1.290 245 N CA 1.072 54.120 53.050 -0.003 0.000 0.831 245 N CB 0.143 38.630 38.487 -0.000 0.000 1.057 245 N HN 0.608 nan 8.380 nan 0.000 0.481 246 D N -0.422 119.970 120.400 -0.013 0.000 2.394 246 D HA -0.193 4.333 4.640 -0.189 0.000 0.169 246 D C -0.299 175.983 176.300 -0.030 0.000 1.214 246 D CA 1.244 55.233 54.000 -0.017 0.000 1.131 246 D CB -0.948 39.843 40.800 -0.015 0.000 1.157 246 D HN 0.678 nan 8.370 nan 0.000 0.455 247 E N 1.535 121.711 120.200 -0.040 0.000 2.452 247 E HA 0.313 4.550 4.350 -0.189 0.000 0.261 247 E C 0.861 177.410 176.600 -0.084 0.000 0.987 247 E CA 0.948 57.304 56.400 -0.073 0.000 0.926 247 E CB 0.392 30.036 29.700 -0.094 0.000 0.934 247 E HN 0.399 nan 8.360 nan 0.000 0.452 248 K N 3.406 123.744 120.400 -0.103 0.000 2.355 248 K HA 0.043 4.249 4.320 -0.189 0.000 0.270 248 K C 0.165 176.684 176.600 -0.135 0.000 1.003 248 K CA -0.004 56.230 56.287 -0.089 0.000 0.957 248 K CB 0.154 32.606 32.500 -0.081 0.000 0.939 248 K HN 0.533 nan 8.250 nan 0.000 0.482 249 E N 0.176 120.334 120.200 -0.069 0.000 2.418 249 E HA 0.135 4.371 4.350 -0.189 0.000 0.261 249 E C -0.649 175.913 176.600 -0.062 0.000 1.070 249 E CA 0.060 56.431 56.400 -0.047 0.000 0.931 249 E CB 0.229 29.947 29.700 0.030 0.000 0.954 249 E HN 0.543 nan 8.360 nan 0.000 0.439 250 Y N 1.372 121.656 120.300 -0.027 0.000 2.326 250 Y HA 0.139 4.576 4.550 -0.188 0.000 0.333 250 Y C -1.753 174.118 175.900 -0.049 0.000 1.240 250 Y CA -2.053 56.028 58.100 -0.032 0.000 1.365 250 Y CB 0.096 38.531 38.460 -0.042 0.000 1.289 250 Y HN 0.409 nan 8.280 nan 0.000 0.548 251 P HA -0.009 nan 4.420 nan 0.000 0.270 251 P C -1.107 176.215 177.300 0.038 0.000 1.227 251 P CA 0.195 63.368 63.100 0.122 0.000 0.788 251 P CB 0.418 32.188 31.700 0.117 0.000 0.926 252 H N 0.887 119.930 119.070 -0.045 0.000 2.525 252 H HA 0.404 4.847 4.556 -0.189 0.000 0.339 252 H C 0.428 175.757 175.328 0.002 0.000 1.109 252 H CA 0.213 56.154 56.048 -0.179 0.000 1.352 252 H CB 0.592 29.955 29.762 -0.666 0.000 1.461 252 H HN 0.155 nan 8.280 nan 0.000 0.533 253 R N 2.339 122.851 120.500 0.019 0.000 2.803 253 R HA 0.437 4.664 4.340 -0.189 0.000 0.276 253 R C -0.270 175.932 176.300 -0.162 0.000 0.978 253 R CA -1.092 54.999 56.100 -0.016 0.000 0.939 253 R CB 1.606 31.852 30.300 -0.088 0.000 1.179 253 R HN 0.543 nan 8.270 nan 0.000 0.472 254 R N 1.500 121.779 120.500 -0.369 0.000 2.390 254 R HA 0.411 4.638 4.340 -0.189 0.000 0.291 254 R C 0.012 176.178 176.300 -0.223 0.000 1.070 254 R CA -0.282 55.541 56.100 -0.461 0.000 1.014 254 R CB 0.702 30.612 30.300 -0.649 0.000 1.007 254 R HN 0.622 nan 8.270 nan 0.000 0.466 255 I N 2.195 122.684 120.570 -0.134 0.000 2.619 255 I HA 0.282 4.339 4.170 -0.189 0.000 0.292 255 I C -1.360 174.799 176.117 0.070 0.000 1.100 255 I CA -0.669 60.626 61.300 -0.010 0.000 1.043 255 I CB 2.313 40.343 38.000 0.050 0.000 1.239 255 I HN 0.429 nan 8.210 nan 0.000 0.420 256 D N 8.316 128.786 120.400 0.117 0.000 2.498 256 D HA 0.549 5.075 4.640 -0.189 0.000 0.247 256 D C -0.738 175.755 176.300 0.321 0.000 1.070 256 D CA 0.003 54.130 54.000 0.212 0.000 0.842 256 D CB 2.870 43.805 40.800 0.226 0.000 1.361 256 D HN 0.370 nan 8.370 nan 0.000 0.484 257 I N 1.664 122.429 120.570 0.325 0.000 2.439 257 I HA 0.271 4.328 4.170 -0.189 0.000 0.285 257 I C -0.351 175.857 176.117 0.152 0.000 1.021 257 I CA -0.773 60.675 61.300 0.247 0.000 1.091 257 I CB 1.790 39.896 38.000 0.176 0.000 1.242 257 I HN -0.076 nan 8.210 nan 0.000 0.439 258 R N 5.849 126.363 120.500 0.023 0.000 2.310 258 R HA 0.514 4.741 4.340 -0.189 0.000 0.324 258 R C -1.524 174.756 176.300 -0.034 0.000 0.955 258 R CA -0.602 55.422 56.100 -0.127 0.000 0.830 258 R CB 1.099 31.044 30.300 -0.592 0.000 1.154 258 R HN 0.553 nan 8.270 nan 0.000 0.458 259 L N 6.238 127.487 121.223 0.044 0.000 2.260 259 L HA 0.529 4.755 4.340 -0.189 0.000 0.289 259 L C -1.014 176.008 176.870 0.254 0.000 1.057 259 L CA 0.145 55.062 54.840 0.128 0.000 0.811 259 L CB 0.432 42.526 42.059 0.058 0.000 1.184 259 L HN 0.683 nan 8.230 nan 0.000 0.429 260 I N 6.626 127.385 120.570 0.314 0.000 2.530 260 I HA 0.409 4.466 4.170 -0.189 0.000 0.297 260 I C -2.122 174.211 176.117 0.361 0.000 1.011 260 I CA -2.339 59.183 61.300 0.371 0.000 1.107 260 I CB 2.167 40.287 38.000 0.199 0.000 1.285 260 I HN 0.475 nan 8.210 nan 0.000 0.436 261 P HA -0.062 nan 4.420 nan 0.000 0.256 261 P C 0.400 177.677 177.300 -0.038 0.000 1.173 261 P CA 0.222 63.117 63.100 -0.342 0.000 0.768 261 P CB 0.335 31.725 31.700 -0.517 0.000 0.758 262 K N 3.697 124.106 120.400 0.014 0.000 2.366 262 K HA -0.218 3.988 4.320 -0.189 0.000 0.202 262 K C 0.925 177.544 176.600 0.031 0.000 1.045 262 K CA 1.644 57.964 56.287 0.055 0.000 0.934 262 K CB -0.022 32.498 32.500 0.033 0.000 0.746 262 K HN 0.545 nan 8.250 nan 0.000 0.470 263 D N -1.065 119.335 120.400 0.001 0.000 2.350 263 D HA -0.097 4.430 4.640 -0.189 0.000 0.213 263 D C 0.682 177.032 176.300 0.083 0.000 1.031 263 D CA 0.386 54.405 54.000 0.031 0.000 0.861 263 D CB 0.180 40.980 40.800 -0.000 0.000 0.926 263 D HN 0.278 nan 8.370 nan 0.000 0.520 264 Q N -0.578 119.275 119.800 0.088 0.000 2.155 264 Q HA 0.076 4.303 4.340 -0.189 0.000 0.220 264 Q C 0.684 176.759 176.000 0.126 0.000 0.819 264 Q CA -0.509 55.372 55.803 0.130 0.000 1.032 264 Q CB 0.276 29.102 28.738 0.146 0.000 1.151 264 Q HN 0.240 nan 8.270 nan 0.000 0.487 265 Y N 0.194 120.476 120.300 -0.029 0.000 2.102 265 Y HA -0.384 4.056 4.550 -0.183 0.000 0.280 265 Y C 1.139 177.001 175.900 -0.064 0.000 1.178 265 Y CA 1.976 60.018 58.100 -0.098 0.000 1.146 265 Y CB -0.110 38.193 38.460 -0.262 0.000 0.968 265 Y HN 0.147 nan 8.280 nan 0.000 0.504 266 Y N -1.122 119.141 120.300 -0.061 0.000 2.181 266 Y HA -0.230 4.204 4.550 -0.194 0.000 0.288 266 Y C 2.922 178.789 175.900 -0.056 0.000 1.146 266 Y CA 1.493 59.526 58.100 -0.112 0.000 1.164 266 Y CB -1.282 37.258 38.460 0.133 0.000 0.982 266 Y HN 0.214 nan 8.280 nan 0.000 0.515 267 C N -0.364 119.032 119.300 0.159 0.000 2.432 267 C HA -0.062 4.285 4.460 -0.189 0.000 0.280 267 C C 2.935 177.966 174.990 0.069 0.000 1.353 267 C CA 1.160 60.246 59.018 0.113 0.000 1.766 267 C CB -1.545 26.248 27.740 0.088 0.000 1.924 267 C HN 0.760 nan 8.230 nan 0.000 0.509 268 G N -0.547 108.253 108.800 0.000 0.000 2.396 268 G HA2 -0.102 3.745 3.960 -0.189 0.000 0.214 268 G HA3 -0.102 3.745 3.960 -0.189 0.000 0.214 268 G C 1.753 176.688 174.900 0.059 0.000 1.166 268 G CA 0.935 46.050 45.100 0.024 0.000 0.793 268 G HN 0.378 nan 8.290 nan 0.000 0.533 269 V N 0.537 120.353 119.914 -0.164 0.000 2.453 269 V HA -0.027 3.979 4.120 -0.189 0.000 0.247 269 V C 2.661 178.801 176.094 0.077 0.000 1.048 269 V CA 1.772 64.007 62.300 -0.108 0.000 1.049 269 V CB -0.025 31.548 31.823 -0.416 0.000 0.672 269 V HN 0.319 nan 8.190 nan 0.000 0.457 270 L N -0.204 121.096 121.223 0.128 0.000 2.046 270 L HA -0.154 4.073 4.340 -0.189 0.000 0.208 270 L C 2.287 179.292 176.870 0.226 0.000 1.077 270 L CA 2.798 57.771 54.840 0.223 0.000 0.747 270 L CB -1.026 41.185 42.059 0.254 0.000 0.896 270 L HN 0.589 nan 8.230 nan 0.000 0.432 271 Y N -0.763 119.610 120.300 0.121 0.000 2.114 271 Y HA -0.262 4.174 4.550 -0.189 0.000 0.284 271 Y C 2.088 178.137 175.900 0.248 0.000 1.143 271 Y CA 1.764 59.944 58.100 0.133 0.000 1.135 271 Y CB -0.854 37.629 38.460 0.038 0.000 0.980 271 Y HN 0.187 nan 8.280 nan 0.000 0.499 272 F N 0.650 120.300 119.950 -0.499 0.000 2.771 272 F HA -0.001 4.409 4.527 -0.195 0.000 0.299 272 F C 1.985 177.638 175.800 -0.246 0.000 1.177 272 F CA 1.202 58.881 58.000 -0.534 0.000 1.450 272 F CB -0.589 38.292 39.000 -0.199 0.000 1.114 272 F HN 0.100 nan 8.300 nan 0.000 0.587 273 T N -1.104 113.421 114.554 -0.047 0.000 3.037 273 T HA 0.292 4.528 4.350 -0.189 0.000 0.252 273 T C 1.395 176.049 174.700 -0.077 0.000 1.073 273 T CA 0.633 62.700 62.100 -0.056 0.000 1.091 273 T CB -0.464 68.411 68.868 0.012 0.000 0.935 273 T HN 0.416 nan 8.240 nan 0.000 0.488 274 G N 2.133 110.922 108.800 -0.018 0.000 2.581 274 G HA2 -0.305 3.541 3.960 -0.189 0.000 0.291 274 G HA3 -0.305 3.541 3.960 -0.189 0.000 0.291 274 G C 0.433 175.358 174.900 0.042 0.000 1.277 274 G CA 0.154 45.296 45.100 0.070 0.000 0.959 274 G HN 0.963 nan 8.290 nan 0.000 0.554 275 S N 0.671 116.399 115.700 0.046 0.000 2.606 275 S HA 0.338 4.695 4.470 -0.189 0.000 0.257 275 S C 1.583 176.278 174.600 0.158 0.000 1.327 275 S CA 0.951 59.198 58.200 0.079 0.000 0.984 275 S CB 1.007 64.243 63.200 0.060 0.000 0.941 275 S HN 1.326 nan 8.310 nan 0.000 0.576 276 D N 0.809 121.265 120.400 0.095 0.000 2.123 276 D HA -0.197 4.330 4.640 -0.189 0.000 0.196 276 D C 1.736 178.109 176.300 0.123 0.000 0.992 276 D CA 1.430 55.494 54.000 0.107 0.000 0.833 276 D CB -0.565 40.288 40.800 0.088 0.000 0.954 276 D HN 0.611 nan 8.370 nan 0.000 0.455 277 I N -0.557 120.085 120.570 0.119 0.000 2.353 277 I HA -0.146 3.911 4.170 -0.189 0.000 0.248 277 I C 2.401 178.605 176.117 0.145 0.000 1.119 277 I CA 0.694 62.056 61.300 0.104 0.000 1.417 277 I CB -0.349 37.699 38.000 0.080 0.000 1.078 277 I HN -0.095 nan 8.210 nan 0.000 0.421 278 F N 2.510 122.495 119.950 0.057 0.000 2.102 278 F HA -0.227 4.198 4.527 -0.170 0.000 0.298 278 F C 2.225 178.085 175.800 0.100 0.000 1.105 278 F CA 1.726 59.780 58.000 0.091 0.000 1.239 278 F CB -0.371 38.675 39.000 0.077 0.000 0.991 278 F HN 0.033 nan 8.300 nan 0.000 0.474 279 N N 0.894 119.684 118.700 0.151 0.000 2.149 279 N HA -0.172 4.454 4.740 -0.189 0.000 0.188 279 N C 1.717 177.191 175.510 -0.059 0.000 1.019 279 N CA 1.440 54.510 53.050 0.032 0.000 0.857 279 N CB -0.330 38.259 38.487 0.169 0.000 0.997 279 N HN 0.401 nan 8.380 nan 0.000 0.426 280 K N 0.292 120.689 120.400 -0.004 0.000 2.025 280 K HA 0.048 4.255 4.320 -0.189 0.000 0.207 280 K C 1.443 178.008 176.600 -0.058 0.000 1.049 280 K CA 0.867 57.148 56.287 -0.010 0.000 0.933 280 K CB 0.012 32.531 32.500 0.030 0.000 0.714 280 K HN 0.208 nan 8.250 nan 0.000 0.438 281 N N 0.880 119.542 118.700 -0.063 0.000 2.188 281 N HA -0.162 4.464 4.740 -0.189 0.000 0.184 281 N C 1.768 177.176 175.510 -0.171 0.000 1.018 281 N CA 1.114 54.140 53.050 -0.040 0.000 0.858 281 N CB -0.106 38.422 38.487 0.068 0.000 0.989 281 N HN 0.208 nan 8.380 nan 0.000 0.426 282 M N 1.130 120.499 119.600 -0.386 0.000 2.077 282 M HA -0.084 4.282 4.480 -0.189 0.000 0.261 282 M C 1.952 177.961 176.300 -0.485 0.000 1.070 282 M CA 1.491 56.377 55.300 -0.690 0.000 1.125 282 M CB 0.064 32.175 32.600 -0.814 0.000 1.339 282 M HN -0.072 nan 8.290 nan 0.000 0.409 283 R N 0.009 120.330 120.500 -0.298 0.000 2.152 283 R HA -0.069 4.158 4.340 -0.189 0.000 0.232 283 R C 2.139 178.345 176.300 -0.156 0.000 1.117 283 R CA 1.263 57.248 56.100 -0.192 0.000 0.981 283 R CB -0.486 29.751 30.300 -0.104 0.000 0.870 283 R HN 0.512 nan 8.270 nan 0.000 0.451 284 A N -0.053 122.684 122.820 -0.138 0.000 1.930 284 A HA -0.153 4.054 4.320 -0.189 0.000 0.215 284 A C 1.866 179.394 177.584 -0.094 0.000 1.176 284 A CA 1.316 53.303 52.037 -0.084 0.000 0.632 284 A CB -0.458 18.519 19.000 -0.039 0.000 0.819 284 A HN 0.341 nan 8.150 nan 0.000 0.445 285 H N 0.304 119.208 119.070 -0.277 0.000 2.357 285 H HA 0.106 4.549 4.556 -0.189 0.000 0.301 285 H C 2.137 177.283 175.328 -0.302 0.000 1.082 285 H CA 1.650 57.504 56.048 -0.324 0.000 1.342 285 H CB -0.355 29.025 29.762 -0.637 0.000 1.389 285 H HN 0.349 nan 8.280 nan 0.000 0.511 286 A N 0.962 123.526 122.820 -0.428 0.000 1.927 286 A HA -0.204 4.002 4.320 -0.189 0.000 0.220 286 A C 2.581 180.079 177.584 -0.144 0.000 1.185 286 A CA 1.947 53.781 52.037 -0.338 0.000 0.639 286 A CB -1.112 17.742 19.000 -0.243 0.000 0.820 286 A HN 0.494 nan 8.150 nan 0.000 0.451 287 L N -0.894 120.252 121.223 -0.129 0.000 1.994 287 L HA -0.233 3.994 4.340 -0.189 0.000 0.208 287 L C 2.603 179.420 176.870 -0.088 0.000 1.071 287 L CA 1.890 56.685 54.840 -0.076 0.000 0.745 287 L CB -0.811 41.207 42.059 -0.068 0.000 0.892 287 L HN 0.472 nan 8.230 nan 0.000 0.431 288 E N -0.045 120.077 120.200 -0.129 0.000 2.219 288 E HA -0.228 4.009 4.350 -0.189 0.000 0.198 288 E C 1.880 178.408 176.600 -0.121 0.000 0.998 288 E CA 0.877 57.211 56.400 -0.110 0.000 0.818 288 E CB -0.015 29.634 29.700 -0.086 0.000 0.741 288 E HN 0.299 nan 8.360 nan 0.000 0.477 289 K N -0.719 119.577 120.400 -0.174 0.000 2.400 289 K HA 0.050 4.257 4.320 -0.189 0.000 0.194 289 K C 1.021 177.711 176.600 0.151 0.000 1.033 289 K CA 0.766 57.039 56.287 -0.023 0.000 1.021 289 K CB 1.014 33.439 32.500 -0.125 0.000 0.808 289 K HN 0.261 nan 8.250 nan 0.000 0.505 290 G N 1.205 110.033 108.800 0.047 0.000 2.226 290 G HA2 -0.177 3.670 3.960 -0.189 0.000 0.176 290 G HA3 -0.177 3.670 3.960 -0.189 0.000 0.176 290 G C -0.411 174.195 174.900 -0.490 0.000 1.042 290 G CA -0.544 44.438 45.100 -0.198 0.000 0.732 290 G HN 0.115 nan 8.290 nan 0.000 0.494 291 F N -1.014 118.851 119.950 -0.141 0.000 2.643 291 F HA 0.844 5.267 4.527 -0.173 0.000 0.314 291 F C 0.177 175.892 175.800 -0.143 0.000 1.096 291 F CA -0.611 57.302 58.000 -0.145 0.000 0.953 291 F CB 2.179 41.076 39.000 -0.171 0.000 1.345 291 F HN 0.120 nan 8.300 nan 0.000 0.468 292 T N 2.393 116.990 114.554 0.071 0.000 2.879 292 T HA 0.776 5.013 4.350 -0.189 0.000 0.290 292 T C -1.280 173.415 174.700 -0.007 0.000 0.993 292 T CA -0.310 61.791 62.100 0.001 0.000 0.975 292 T CB 0.455 69.312 68.868 -0.019 0.000 0.981 292 T HN 0.475 nan 8.240 nan 0.000 0.439 293 I N 5.489 126.035 120.570 -0.039 0.000 2.465 293 I HA 0.482 4.539 4.170 -0.189 0.000 0.291 293 I C -0.158 175.929 176.117 -0.050 0.000 1.014 293 I CA -0.937 60.333 61.300 -0.051 0.000 1.093 293 I CB 1.989 39.935 38.000 -0.090 0.000 1.267 293 I HN 0.770 nan 8.210 nan 0.000 0.431 294 N N 4.085 122.754 118.700 -0.052 0.000 3.201 294 N HA 0.243 4.870 4.740 -0.189 0.000 0.344 294 N C 0.289 175.685 175.510 -0.191 0.000 1.465 294 N CA -0.801 52.179 53.050 -0.116 0.000 0.731 294 N CB 0.269 38.703 38.487 -0.088 0.000 1.677 294 N HN 0.503 nan 8.380 nan 0.000 0.631 295 E N -1.065 118.855 120.200 -0.467 0.000 2.502 295 E HA -0.077 4.160 4.350 -0.189 0.000 0.194 295 E C 0.019 176.333 176.600 -0.477 0.000 1.062 295 E CA 0.845 56.922 56.400 -0.539 0.000 0.867 295 E CB -0.365 28.732 29.700 -1.005 0.000 0.888 295 E HN 0.677 nan 8.360 nan 0.000 0.510 296 Y N 1.383 121.652 120.300 -0.052 0.000 2.539 296 Y HA 0.165 4.605 4.550 -0.184 0.000 0.284 296 Y C 1.443 177.342 175.900 -0.002 0.000 1.134 296 Y CA 0.758 58.842 58.100 -0.025 0.000 1.251 296 Y CB 0.442 38.880 38.460 -0.038 0.000 1.260 296 Y HN 0.147 nan 8.280 nan 0.000 0.528 297 T N -2.403 112.228 114.554 0.129 0.000 2.693 297 T HA 0.485 4.721 4.350 -0.189 0.000 0.304 297 T C -1.511 173.200 174.700 0.018 0.000 1.471 297 T CA -0.761 61.383 62.100 0.074 0.000 0.993 297 T CB 1.425 70.334 68.868 0.068 0.000 1.554 297 T HN 0.039 nan 8.240 nan 0.000 0.496 298 I N 0.788 121.344 120.570 -0.025 0.000 2.439 298 I HA 0.646 4.703 4.170 -0.189 0.000 0.285 298 I C -0.831 175.246 176.117 -0.067 0.000 1.021 298 I CA -0.847 60.415 61.300 -0.063 0.000 1.091 298 I CB 1.239 39.144 38.000 -0.157 0.000 1.242 298 I HN 0.711 nan 8.210 nan 0.000 0.439 299 R N 7.457 127.945 120.500 -0.019 0.000 2.923 299 R HA 0.679 4.905 4.340 -0.189 0.000 0.252 299 R C -2.680 173.574 176.300 -0.078 0.000 1.130 299 R CA -1.647 54.426 56.100 -0.045 0.000 1.043 299 R CB 1.390 31.663 30.300 -0.044 0.000 1.205 299 R HN 0.376 nan 8.270 nan 0.000 0.495 300 P HA 0.289 nan 4.420 nan 0.000 0.283 300 P C -0.890 176.265 177.300 -0.242 0.000 1.278 300 P CA -0.507 62.377 63.100 -0.362 0.000 0.834 300 P CB 1.128 32.617 31.700 -0.351 0.000 1.150 301 L N 0.964 122.022 121.223 -0.275 0.000 2.502 301 L HA 0.379 4.605 4.340 -0.189 0.000 0.247 301 L C 1.260 178.038 176.870 -0.153 0.000 1.180 301 L CA -0.676 54.061 54.840 -0.172 0.000 0.956 301 L CB 0.549 42.521 42.059 -0.146 0.000 1.282 301 L HN 0.487 nan 8.230 nan 0.000 0.470 302 G N 0.365 109.087 108.800 -0.129 0.000 2.794 302 G HA2 0.224 4.071 3.960 -0.189 0.000 0.249 302 G HA3 0.224 4.071 3.960 -0.189 0.000 0.249 302 G C 1.382 176.234 174.900 -0.080 0.000 1.236 302 G CA 0.201 45.239 45.100 -0.102 0.000 0.880 302 G HN 0.390 nan 8.290 nan 0.000 0.586 303 V N -0.127 119.748 119.914 -0.065 0.000 2.223 303 V HA -0.311 3.695 4.120 -0.189 0.000 0.253 303 V C 3.007 179.073 176.094 -0.046 0.000 1.061 303 V CA 4.456 66.725 62.300 -0.051 0.000 1.035 303 V CB -1.518 30.281 31.823 -0.040 0.000 0.653 303 V HN 1.055 nan 8.190 nan 0.000 0.454 304 T N -1.047 113.482 114.554 -0.042 0.000 2.751 304 T HA 0.004 4.240 4.350 -0.189 0.000 0.268 304 T C 1.727 176.404 174.700 -0.039 0.000 1.045 304 T CA 3.422 65.500 62.100 -0.036 0.000 1.142 304 T CB -0.600 68.248 68.868 -0.034 0.000 0.851 304 T HN 2.543 nan 8.240 nan 0.000 0.474 305 G N -0.882 107.888 108.800 -0.049 0.000 2.253 305 G HA2 -0.180 3.667 3.960 -0.189 0.000 0.209 305 G HA3 -0.180 3.667 3.960 -0.189 0.000 0.209 305 G C 0.198 175.065 174.900 -0.054 0.000 0.997 305 G CA 0.023 45.092 45.100 -0.052 0.000 0.640 305 G HN 0.747 nan 8.290 nan 0.000 0.496 306 V N 2.054 121.938 119.914 -0.049 0.000 2.999 306 V HA 0.497 4.503 4.120 -0.189 0.000 0.307 306 V C 1.321 177.379 176.094 -0.058 0.000 1.084 306 V CA 0.224 62.496 62.300 -0.046 0.000 1.155 306 V CB 1.274 33.073 31.823 -0.039 0.000 0.975 306 V HN 1.265 nan 8.190 nan 0.000 0.490 307 A N 3.564 126.353 122.820 -0.051 0.000 2.450 307 A HA 0.597 4.803 4.320 -0.189 0.000 0.255 307 A C 0.891 178.441 177.584 -0.058 0.000 1.096 307 A CA 0.321 52.323 52.037 -0.058 0.000 0.778 307 A CB 0.051 19.026 19.000 -0.040 0.000 1.031 307 A HN 1.109 nan 8.150 nan 0.000 0.494 308 G N 1.030 109.785 108.800 -0.074 0.000 2.580 308 G HA2 0.436 4.282 3.960 -0.189 0.000 0.225 308 G HA3 0.436 4.282 3.960 -0.189 0.000 0.225 308 G C -0.079 174.792 174.900 -0.048 0.000 1.521 308 G CA -0.368 44.693 45.100 -0.065 0.000 1.068 308 G HN 0.717 nan 8.290 nan 0.000 0.564 309 E N 0.260 120.436 120.200 -0.041 0.000 2.227 309 E HA 0.314 4.551 4.350 -0.189 0.000 0.268 309 E C -2.371 174.214 176.600 -0.026 0.000 0.990 309 E CA -1.787 54.596 56.400 -0.028 0.000 0.856 309 E CB 1.104 30.793 29.700 -0.020 0.000 1.159 309 E HN 0.049 nan 8.360 nan 0.000 0.401 310 P HA -0.075 nan 4.420 nan 0.000 0.259 310 P C -0.510 176.785 177.300 -0.009 0.000 1.163 310 P CA 0.691 63.786 63.100 -0.009 0.000 0.760 310 P CB 0.217 31.923 31.700 0.009 0.000 0.762 311 L N 6.595 127.790 121.223 -0.047 0.000 2.350 311 L HA 0.337 4.564 4.340 -0.189 0.000 0.275 311 L C -1.534 175.370 176.870 0.057 0.000 1.099 311 L CA -2.132 52.684 54.840 -0.040 0.000 0.808 311 L CB 0.431 42.307 42.059 -0.305 0.000 1.149 311 L HN 0.279 nan 8.230 nan 0.000 0.442 312 P HA 0.044 nan 4.420 nan 0.000 0.262 312 P C -0.994 176.455 177.300 0.249 0.000 1.199 312 P CA 0.063 63.267 63.100 0.173 0.000 0.763 312 P CB 0.917 32.708 31.700 0.152 0.000 0.790 313 V N 3.885 123.923 119.914 0.207 0.000 2.525 313 V HA 0.201 4.208 4.120 -0.189 0.000 0.299 313 V C 0.375 176.580 176.094 0.186 0.000 1.034 313 V CA -0.072 62.359 62.300 0.218 0.000 0.863 313 V CB 1.907 33.874 31.823 0.240 0.000 0.999 313 V HN 0.516 nan 8.190 nan 0.000 0.423 314 D N 2.649 123.070 120.400 0.035 0.000 2.571 314 D HA 0.269 4.796 4.640 -0.189 0.000 0.239 314 D C -0.022 175.906 176.300 -0.620 0.000 1.267 314 D CA 0.526 54.517 54.000 -0.015 0.000 0.823 314 D CB 1.028 41.858 40.800 0.049 0.000 1.056 314 D HN 0.742 nan 8.370 nan 0.000 0.494 315 S N -1.766 113.342 115.700 -0.988 0.000 2.606 315 S HA 0.145 4.501 4.470 -0.189 0.000 0.290 315 S C 0.746 175.051 174.600 -0.491 0.000 1.103 315 S CA -0.757 56.745 58.200 -1.163 0.000 0.870 315 S CB 1.294 64.199 63.200 -0.491 0.000 1.077 315 S HN -0.093 nan 8.310 nan 0.000 0.448 316 E N 1.564 121.656 120.200 -0.181 0.000 2.086 316 E HA -0.274 3.962 4.350 -0.189 0.000 0.200 316 E C 1.755 178.578 176.600 0.372 0.000 1.012 316 E CA 1.798 58.358 56.400 0.265 0.000 0.812 316 E CB -0.195 29.779 29.700 0.457 0.000 0.743 316 E HN 0.722 nan 8.360 nan 0.000 0.453 317 K N 0.829 121.311 120.400 0.136 0.000 2.113 317 K HA -0.233 3.973 4.320 -0.189 0.000 0.208 317 K C 1.590 178.313 176.600 0.205 0.000 1.047 317 K CA 1.918 58.275 56.287 0.117 0.000 0.928 317 K CB 0.005 32.275 32.500 -0.384 0.000 0.716 317 K HN 0.034 nan 8.250 nan 0.000 0.446 318 D N 0.757 121.196 120.400 0.064 0.000 2.190 318 D HA -0.193 4.334 4.640 -0.189 0.000 0.200 318 D C 1.873 178.285 176.300 0.187 0.000 0.992 318 D CA 1.360 55.376 54.000 0.027 0.000 0.854 318 D CB -0.145 40.661 40.800 0.009 0.000 0.936 318 D HN 0.400 nan 8.370 nan 0.000 0.462 319 I N -0.208 120.558 120.570 0.326 0.000 2.252 319 I HA -0.230 3.826 4.170 -0.189 0.000 0.245 319 I C 2.121 178.379 176.117 0.235 0.000 1.102 319 I CA 0.697 62.190 61.300 0.321 0.000 1.385 319 I CB -0.327 37.795 38.000 0.203 0.000 1.064 319 I HN -0.135 nan 8.210 nan 0.000 0.414 320 F N 1.353 121.430 119.950 0.212 0.000 2.216 320 F HA -0.223 4.058 4.527 -0.410 0.000 0.300 320 F C 2.297 178.204 175.800 0.179 0.000 1.085 320 F CA 1.442 59.602 58.000 0.267 0.000 1.326 320 F CB -0.504 38.731 39.000 0.392 0.000 1.027 320 F HN 0.121 nan 8.300 nan 0.000 0.497 321 D N -0.739 119.819 120.400 0.263 0.000 2.077 321 D HA -0.213 4.314 4.640 -0.189 0.000 0.196 321 D C 2.197 178.482 176.300 -0.025 0.000 0.986 321 D CA 1.516 55.560 54.000 0.072 0.000 0.829 321 D CB -0.796 39.953 40.800 -0.085 0.000 0.983 321 D HN 0.210 nan 8.370 nan 0.000 0.453 322 Y N 1.324 121.561 120.300 -0.104 0.000 2.133 322 Y HA -0.215 4.217 4.550 -0.198 0.000 0.279 322 Y C 2.219 177.770 175.900 -0.582 0.000 1.209 322 Y CA 1.167 59.060 58.100 -0.345 0.000 1.152 322 Y CB -0.618 37.528 38.460 -0.524 0.000 0.961 322 Y HN 0.159 nan 8.280 nan 0.000 0.512 323 I N -1.744 118.636 120.570 -0.316 0.000 3.858 323 I HA 0.184 4.240 4.170 -0.189 0.000 0.325 323 I C -0.124 175.993 176.117 0.001 0.000 1.403 323 I CA -0.049 61.041 61.300 -0.349 0.000 1.169 323 I CB -0.596 37.103 38.000 -0.503 0.000 1.077 323 I HN 0.141 nan 8.210 nan 0.000 0.403 324 Q N 0.308 120.172 119.800 0.107 0.000 2.452 324 Q HA -0.192 4.034 4.340 -0.189 0.000 0.318 324 Q C -1.422 174.853 176.000 0.458 0.000 1.386 324 Q CA 0.603 56.549 55.803 0.239 0.000 0.872 324 Q CB -1.377 27.496 28.738 0.225 0.000 1.151 324 Q HN 0.709 nan 8.270 nan 0.000 0.417 325 W N 1.580 122.978 121.300 0.164 0.000 2.647 325 W HA 0.365 4.890 4.660 -0.224 0.000 0.328 325 W C -0.090 176.583 176.519 0.257 0.000 1.018 325 W CA -1.180 56.281 57.345 0.192 0.000 1.245 325 W CB 1.078 30.665 29.460 0.212 0.000 1.356 325 W HN -0.144 nan 8.180 nan 0.000 0.443 326 K N 2.916 123.461 120.400 0.242 0.000 2.527 326 K HA -0.096 4.111 4.320 -0.189 0.000 0.278 326 K C -0.138 176.549 176.600 0.147 0.000 0.981 326 K CA -0.206 56.168 56.287 0.144 0.000 1.009 326 K CB 0.214 32.728 32.500 0.023 0.000 0.895 326 K HN 0.474 nan 8.250 nan 0.000 0.493 327 Y N 2.196 122.431 120.300 -0.108 0.000 2.683 327 Y HA -0.094 4.593 4.550 0.228 0.000 0.340 327 Y C 0.192 175.822 175.900 -0.450 0.000 1.245 327 Y CA 0.775 58.573 58.100 -0.502 0.000 1.485 327 Y CB 0.570 38.789 38.460 -0.403 0.000 1.328 327 Y HN 0.417 nan 8.280 nan 0.000 0.603 328 R N 4.229 123.843 120.500 -1.478 0.000 2.532 328 R HA 0.209 4.435 4.340 -0.189 0.000 0.297 328 R C -0.758 174.906 176.300 -1.060 0.000 0.984 328 R CA -1.065 54.532 56.100 -0.838 0.000 0.884 328 R CB 1.507 31.637 30.300 -0.283 0.000 1.182 328 R HN 0.622 nan 8.270 nan 0.000 0.442 329 E N 2.841 122.673 120.200 -0.613 0.000 2.436 329 E HA -0.026 4.210 4.350 -0.189 0.000 0.262 329 E C -1.632 174.771 176.600 -0.328 0.000 1.063 329 E CA -1.523 54.650 56.400 -0.377 0.000 0.944 329 E CB 0.563 30.157 29.700 -0.177 0.000 0.950 329 E HN 0.306 nan 8.360 nan 0.000 0.444 330 P HA -0.214 nan 4.420 nan 0.000 0.216 330 P C 1.065 178.235 177.300 -0.218 0.000 1.153 330 P CA 2.075 65.056 63.100 -0.197 0.000 0.858 330 P CB 0.091 31.731 31.700 -0.100 0.000 0.789 331 K N -1.028 119.267 120.400 -0.175 0.000 2.520 331 K HA -0.120 4.087 4.320 -0.189 0.000 0.197 331 K C 0.560 177.058 176.600 -0.171 0.000 1.043 331 K CA 1.436 57.628 56.287 -0.158 0.000 0.944 331 K CB -0.504 31.920 32.500 -0.128 0.000 0.770 331 K HN 0.140 nan 8.250 nan 0.000 0.480 332 D N 0.891 121.160 120.400 -0.218 0.000 2.431 332 D HA 0.082 4.609 4.640 -0.189 0.000 0.213 332 D C 0.472 176.605 176.300 -0.279 0.000 1.130 332 D CA 0.023 53.897 54.000 -0.211 0.000 0.834 332 D CB 0.544 41.221 40.800 -0.204 0.000 0.985 332 D HN 0.273 nan 8.370 nan 0.000 0.504 333 R N 0.093 120.345 120.500 -0.413 0.000 2.466 333 R HA 0.208 4.435 4.340 -0.189 0.000 0.279 333 R C 0.328 176.408 176.300 -0.366 0.000 0.976 333 R CA -0.073 55.578 56.100 -0.748 0.000 1.081 333 R CB 0.561 30.094 30.300 -1.279 0.000 1.215 333 R HN -0.195 nan 8.270 nan 0.000 0.546 334 S N 1.956 117.542 115.700 -0.190 0.000 3.869 334 S HA 0.120 4.476 4.470 -0.189 0.000 0.241 334 S C -0.145 174.442 174.600 -0.022 0.000 1.363 334 S CA -0.023 58.123 58.200 -0.089 0.000 0.894 334 S CB 0.030 63.180 63.200 -0.083 0.000 1.519 334 S HN 0.231 nan 8.310 nan 0.000 0.470 335 E N 0.000 120.225 120.200 0.042 0.000 2.725 335 E HA 0.000 4.237 4.350 -0.189 0.000 0.291 335 E CA 0.000 56.444 56.400 0.074 0.000 0.976 335 E CB 0.000 29.788 29.700 0.147 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440