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 3evg_1_A DATA FIRST_RESID 8 DATA SEQUENCE TLGEKWKSRL NALGKSEFQI YKKSGIQEVD RTLAKEGIKR GETDHHAVSR DATA SEQUENCE GSAKLRWFVE RNMVTPEGKV VDLGCGRGGW SYYCGGLKNV REVKGLTKGG DATA SEQUENCE PGHEEPIPMS TYGWNLVRLQ SGVDVFFIPP EKCDTLLCDI GESSPNPTVE DATA SEQUENCE AGRTLRVLNL VENWLNNNTQ FCIKVLNPYM PSVIEKMEAL QRKYGGALVR DATA SEQUENCE NPLSRNSTHE MYWVSNASGN IVSSVNMISR MLINRFTMRY KKATYEPDVD DATA SEQUENCE LGSGTRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.742 174.700 0.069 0.000 1.109 8 T CA 0.000 62.150 62.100 0.084 0.000 1.349 8 T CB 0.000 68.942 68.868 0.123 0.000 0.612 9 L N 0.892 122.148 121.223 0.055 0.000 2.042 9 L HA 0.136 4.476 4.340 -0.000 0.000 0.210 9 L C 2.610 179.491 176.870 0.017 0.000 1.076 9 L CA 2.439 57.307 54.840 0.048 0.000 0.749 9 L CB -0.907 41.182 42.059 0.050 0.000 0.893 9 L HN 1.016 nan 8.230 nan 0.000 0.432 10 G N -1.036 107.700 108.800 -0.107 0.000 2.422 10 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.218 10 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.218 10 G C 1.319 175.925 174.900 -0.489 0.000 1.140 10 G CA 0.505 45.272 45.100 -0.556 0.000 0.775 10 G HN 0.472 nan 8.290 nan 0.000 0.545 11 E N 0.188 120.344 120.200 -0.074 0.000 2.150 11 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 11 E C 2.255 178.901 176.600 0.076 0.000 0.985 11 E CA 0.811 57.295 56.400 0.140 0.000 0.814 11 E CB -0.046 29.774 29.700 0.199 0.000 0.752 11 E HN 0.488 nan 8.360 nan 0.000 0.466 12 K N 0.727 121.166 120.400 0.065 0.000 2.057 12 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 12 K C 1.941 178.581 176.600 0.066 0.000 1.050 12 K CA 1.253 57.570 56.287 0.050 0.000 0.935 12 K CB -0.196 32.340 32.500 0.060 0.000 0.715 12 K HN 0.156 nan 8.250 nan 0.000 0.439 13 W N 2.233 123.525 121.300 -0.013 0.000 2.338 13 W HA -0.217 4.443 4.660 -0.000 0.000 0.304 13 W C 1.915 178.506 176.519 0.120 0.000 1.212 13 W CA 1.984 59.393 57.345 0.108 0.000 1.264 13 W CB -0.173 29.329 29.460 0.070 0.000 1.142 13 W HN 0.003 nan 8.180 nan 0.000 0.512 14 K N 0.575 120.882 120.400 -0.155 0.000 2.097 14 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 14 K C 2.188 178.631 176.600 -0.261 0.000 1.049 14 K CA 2.244 58.332 56.287 -0.332 0.000 0.933 14 K CB -0.690 31.880 32.500 0.117 0.000 0.717 14 K HN 0.145 nan 8.250 nan 0.000 0.442 15 S N 0.146 115.754 115.700 -0.152 0.000 2.356 15 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 15 S C 1.966 176.433 174.600 -0.223 0.000 1.032 15 S CA 1.398 59.515 58.200 -0.139 0.000 1.005 15 S CB -0.328 62.817 63.200 -0.092 0.000 0.867 15 S HN 0.349 nan 8.310 nan 0.000 0.449 16 R N 0.544 120.857 120.500 -0.311 0.000 2.105 16 R HA -0.074 4.265 4.340 -0.000 0.000 0.239 16 R C 2.283 178.271 176.300 -0.520 0.000 1.135 16 R CA 1.091 56.898 56.100 -0.489 0.000 0.967 16 R CB -0.401 29.466 30.300 -0.722 0.000 0.861 16 R HN 0.320 nan 8.270 nan 0.000 0.442 17 L N 1.253 122.201 121.223 -0.458 0.000 2.046 17 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 17 L C 1.340 178.161 176.870 -0.083 0.000 1.077 17 L CA 1.836 56.526 54.840 -0.249 0.000 0.747 17 L CB -0.550 41.219 42.059 -0.484 0.000 0.896 17 L HN 0.187 nan 8.230 nan 0.000 0.432 18 N N -0.050 118.564 118.700 -0.143 0.000 2.453 18 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 18 N C 1.552 177.004 175.510 -0.096 0.000 1.041 18 N CA 1.116 54.109 53.050 -0.095 0.000 0.900 18 N CB -0.137 38.295 38.487 -0.092 0.000 0.961 18 N HN 0.532 nan 8.380 nan 0.000 0.443 19 A N 0.025 122.769 122.820 -0.126 0.000 2.218 19 A HA 0.132 4.452 4.320 -0.000 0.000 0.209 19 A C 0.687 178.217 177.584 -0.090 0.000 1.168 19 A CA -0.137 51.831 52.037 -0.116 0.000 0.804 19 A CB 0.079 18.990 19.000 -0.149 0.000 0.834 19 A HN 0.034 nan 8.150 nan 0.000 0.482 20 L N 0.237 121.426 121.223 -0.056 0.000 2.461 20 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 20 L C 1.259 178.147 176.870 0.029 0.000 1.197 20 L CA 0.296 55.142 54.840 0.010 0.000 0.836 20 L CB 0.370 42.510 42.059 0.135 0.000 1.105 20 L HN 0.250 nan 8.230 nan 0.000 0.477 21 G N 1.979 110.799 108.800 0.033 0.000 2.616 21 G HA2 0.217 4.177 3.960 -0.000 0.000 0.268 21 G HA3 0.217 4.177 3.960 -0.000 0.000 0.268 21 G C 0.767 175.706 174.900 0.064 0.000 1.213 21 G CA -0.435 44.678 45.100 0.022 0.000 0.926 21 G HN 0.714 nan 8.290 nan 0.000 0.523 22 K N -0.284 120.136 120.400 0.033 0.000 1.969 22 K HA -0.150 4.170 4.320 -0.000 0.000 0.216 22 K C 2.848 179.524 176.600 0.126 0.000 1.048 22 K CA 1.776 58.095 56.287 0.054 0.000 0.948 22 K CB -0.578 31.933 32.500 0.019 0.000 0.726 22 K HN 0.384 nan 8.250 nan 0.000 0.442 23 S N 1.014 116.765 115.700 0.085 0.000 2.372 23 S HA -0.220 4.250 4.470 -0.000 0.000 0.227 23 S C 1.824 176.489 174.600 0.108 0.000 1.044 23 S CA 1.696 59.946 58.200 0.084 0.000 1.050 23 S CB -0.226 63.002 63.200 0.046 0.000 0.901 23 S HN 0.268 nan 8.310 nan 0.000 0.447 24 E N -0.700 119.566 120.200 0.109 0.000 2.153 24 E HA -0.133 4.216 4.350 -0.000 0.000 0.194 24 E C 1.709 178.435 176.600 0.210 0.000 0.988 24 E CA 1.253 57.724 56.400 0.119 0.000 0.811 24 E CB -0.235 29.516 29.700 0.085 0.000 0.746 24 E HN 0.658 nan 8.360 nan 0.000 0.466 25 F N 1.830 121.837 119.950 0.094 0.000 2.084 25 F HA -0.201 4.326 4.527 -0.000 0.000 0.296 25 F C 2.364 178.253 175.800 0.147 0.000 1.111 25 F CA 1.311 59.400 58.000 0.149 0.000 1.224 25 F CB 0.029 39.087 39.000 0.097 0.000 0.991 25 F HN -0.124 nan 8.300 nan 0.000 0.471 26 Q N 0.590 120.557 119.800 0.278 0.000 2.152 26 Q HA -0.199 4.140 4.340 -0.000 0.000 0.206 26 Q C 2.409 178.426 176.000 0.028 0.000 0.985 26 Q CA 2.008 57.893 55.803 0.137 0.000 0.863 26 Q CB -0.636 28.189 28.738 0.144 0.000 0.904 26 Q HN 0.549 nan 8.270 nan 0.000 0.422 27 I N -0.851 119.749 120.570 0.049 0.000 2.193 27 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 27 I C 2.302 178.414 176.117 -0.008 0.000 1.084 27 I CA 1.046 62.357 61.300 0.019 0.000 1.365 27 I CB -0.497 37.517 38.000 0.024 0.000 1.064 27 I HN 0.120 nan 8.210 nan 0.000 0.410 28 Y N 2.206 122.459 120.300 -0.080 0.000 2.151 28 Y HA -0.367 4.183 4.550 -0.000 0.000 0.284 28 Y C 2.659 178.447 175.900 -0.187 0.000 1.166 28 Y CA 1.992 60.027 58.100 -0.109 0.000 1.163 28 Y CB -0.156 38.268 38.460 -0.060 0.000 0.974 28 Y HN -0.015 nan 8.280 nan 0.000 0.511 29 K N 0.204 120.324 120.400 -0.467 0.000 2.127 29 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 29 K C 1.450 177.814 176.600 -0.394 0.000 1.047 29 K CA 1.936 57.914 56.287 -0.516 0.000 0.927 29 K CB -0.006 32.274 32.500 -0.366 0.000 0.716 29 K HN 0.282 nan 8.250 nan 0.000 0.450 30 K N -0.063 120.171 120.400 -0.277 0.000 2.360 30 K HA 0.107 4.427 4.320 -0.000 0.000 0.196 30 K C 0.086 176.569 176.600 -0.195 0.000 1.049 30 K CA 0.044 56.209 56.287 -0.205 0.000 1.049 30 K CB 0.987 33.423 32.500 -0.107 0.000 0.881 30 K HN -0.062 nan 8.250 nan 0.000 0.542 31 S N 1.314 116.887 115.700 -0.212 0.000 2.670 31 S HA 0.164 4.634 4.470 -0.000 0.000 0.308 31 S C 1.185 175.693 174.600 -0.152 0.000 1.232 31 S CA 0.801 58.916 58.200 -0.142 0.000 1.126 31 S CB -0.090 63.054 63.200 -0.093 0.000 0.897 31 S HN 0.596 nan 8.310 nan 0.000 0.508 32 G N 2.670 111.409 108.800 -0.102 0.000 2.155 32 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 32 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 32 G C 0.192 175.008 174.900 -0.140 0.000 0.983 32 G CA 0.519 45.560 45.100 -0.099 0.000 0.676 32 G HN 0.871 nan 8.290 nan 0.000 0.528 33 I N -3.224 117.240 120.570 -0.177 0.000 3.223 33 I HA 0.774 4.944 4.170 -0.000 0.000 0.317 33 I C 0.250 176.243 176.117 -0.207 0.000 1.050 33 I CA -1.219 59.954 61.300 -0.211 0.000 1.069 33 I CB 0.857 38.711 38.000 -0.244 0.000 1.406 33 I HN 0.046 nan 8.210 nan 0.000 0.596 34 Q N 1.187 120.843 119.800 -0.240 0.000 2.274 34 Q HA 0.430 4.770 4.340 -0.000 0.000 0.260 34 Q C -1.231 174.580 176.000 -0.315 0.000 0.974 34 Q CA -0.654 55.003 55.803 -0.243 0.000 0.876 34 Q CB 1.665 30.266 28.738 -0.227 0.000 1.297 34 Q HN 0.538 nan 8.270 nan 0.000 0.446 35 E N 1.539 121.491 120.200 -0.414 0.000 2.292 35 E HA 0.305 4.655 4.350 -0.000 0.000 0.272 35 E C -1.374 174.964 176.600 -0.437 0.000 0.881 35 E CA -0.593 55.452 56.400 -0.592 0.000 0.754 35 E CB 2.458 31.393 29.700 -1.276 0.000 1.201 35 E HN 0.333 nan 8.360 nan 0.000 0.425 36 V N 2.541 122.317 119.914 -0.230 0.000 2.461 36 V HA 0.019 4.139 4.120 -0.000 0.000 0.275 36 V C 0.210 176.380 176.094 0.127 0.000 1.047 36 V CA -0.493 61.786 62.300 -0.036 0.000 0.955 36 V CB 1.268 33.082 31.823 -0.015 0.000 0.988 36 V HN 0.528 nan 8.190 nan 0.000 0.471 37 D N 5.037 125.577 120.400 0.235 0.000 2.348 37 D HA 0.092 4.732 4.640 -0.000 0.000 0.259 37 D C 1.025 177.407 176.300 0.136 0.000 1.296 37 D CA 0.172 54.333 54.000 0.268 0.000 0.931 37 D CB 0.438 41.342 40.800 0.172 0.000 1.067 37 D HN 0.440 nan 8.370 nan 0.000 0.503 38 R N 2.302 122.878 120.500 0.127 0.000 2.365 38 R HA 0.047 4.387 4.340 -0.000 0.000 0.223 38 R C 1.558 177.876 176.300 0.031 0.000 0.899 38 R CA 0.004 56.147 56.100 0.071 0.000 1.059 38 R CB 0.183 30.523 30.300 0.068 0.000 1.086 38 R HN 0.390 nan 8.270 nan 0.000 0.522 39 T N 2.383 116.952 114.554 0.025 0.000 2.565 39 T HA -0.202 4.148 4.350 -0.000 0.000 0.265 39 T C 1.892 176.576 174.700 -0.028 0.000 1.082 39 T CA 1.551 63.648 62.100 -0.005 0.000 1.173 39 T CB -0.232 68.625 68.868 -0.018 0.000 0.864 39 T HN 0.173 nan 8.240 nan 0.000 0.425 40 L N 0.531 121.738 121.223 -0.027 0.000 2.141 40 L HA -0.009 4.331 4.340 -0.000 0.000 0.209 40 L C 3.080 179.869 176.870 -0.134 0.000 1.094 40 L CA 1.014 55.825 54.840 -0.048 0.000 0.763 40 L CB -0.766 41.286 42.059 -0.011 0.000 0.908 40 L HN 0.273 nan 8.230 nan 0.000 0.437 41 A N 0.473 123.216 122.820 -0.128 0.000 1.902 41 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 41 A C 2.347 179.706 177.584 -0.375 0.000 1.181 41 A CA 1.669 53.519 52.037 -0.312 0.000 0.623 41 A CB -0.305 18.681 19.000 -0.024 0.000 0.818 41 A HN 0.287 nan 8.150 nan 0.000 0.443 42 K N -0.833 119.472 120.400 -0.158 0.000 2.057 42 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 42 K C 2.112 178.643 176.600 -0.115 0.000 1.050 42 K CA 1.463 57.688 56.287 -0.104 0.000 0.935 42 K CB -0.075 32.403 32.500 -0.037 0.000 0.715 42 K HN 0.408 nan 8.250 nan 0.000 0.439 43 E N 0.152 120.285 120.200 -0.113 0.000 2.106 43 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 43 E C 1.865 178.403 176.600 -0.103 0.000 0.984 43 E CA 1.352 57.703 56.400 -0.081 0.000 0.806 43 E CB -0.378 29.288 29.700 -0.056 0.000 0.750 43 E HN 0.349 nan 8.360 nan 0.000 0.458 44 G N 0.462 109.136 108.800 -0.210 0.000 2.402 44 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 44 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 44 G C 1.682 176.524 174.900 -0.096 0.000 1.162 44 G CA 0.795 45.789 45.100 -0.177 0.000 0.777 44 G HN 0.297 nan 8.290 nan 0.000 0.539 45 I N 0.347 120.815 120.570 -0.170 0.000 2.226 45 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 45 I C 2.694 178.804 176.117 -0.013 0.000 1.100 45 I CA 1.323 62.605 61.300 -0.030 0.000 1.374 45 I CB -0.153 37.830 38.000 -0.029 0.000 1.057 45 I HN 0.146 nan 8.210 nan 0.000 0.413 46 K N 1.219 121.601 120.400 -0.030 0.000 2.152 46 K HA -0.146 4.173 4.320 -0.000 0.000 0.206 46 K C 1.995 178.592 176.600 -0.005 0.000 1.048 46 K CA 1.300 57.579 56.287 -0.013 0.000 0.933 46 K CB 0.031 32.520 32.500 -0.019 0.000 0.721 46 K HN 0.247 nan 8.250 nan 0.000 0.447 47 R N -1.060 119.438 120.500 -0.004 0.000 2.313 47 R HA 0.040 4.380 4.340 -0.000 0.000 0.199 47 R C 0.898 177.206 176.300 0.013 0.000 0.958 47 R CA 0.600 56.704 56.100 0.006 0.000 1.047 47 R CB 0.402 30.708 30.300 0.011 0.000 0.955 47 R HN 0.496 nan 8.270 nan 0.000 0.481 48 G N 1.203 110.012 108.800 0.015 0.000 2.176 48 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.232 48 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.232 48 G C -0.258 174.655 174.900 0.022 0.000 0.986 48 G CA -0.420 44.687 45.100 0.012 0.000 0.643 48 G HN 0.381 nan 8.290 nan 0.000 0.522 49 E N 1.172 121.410 120.200 0.064 0.000 2.351 49 E HA 0.358 4.708 4.350 -0.000 0.000 0.266 49 E C 1.477 178.135 176.600 0.097 0.000 1.031 49 E CA 0.687 57.151 56.400 0.106 0.000 0.911 49 E CB 0.510 30.357 29.700 0.245 0.000 0.986 49 E HN 0.432 nan 8.360 nan 0.000 0.446 50 T N -0.795 113.748 114.554 -0.019 0.000 3.054 50 T HA 0.106 4.455 4.350 -0.000 0.000 0.255 50 T C 0.140 174.732 174.700 -0.179 0.000 1.035 50 T CA -0.464 61.575 62.100 -0.101 0.000 0.941 50 T CB 0.357 69.118 68.868 -0.178 0.000 1.026 50 T HN 0.129 nan 8.240 nan 0.000 0.533 51 D N 0.840 121.124 120.400 -0.192 0.000 2.217 51 D HA 0.368 5.008 4.640 -0.000 0.000 0.248 51 D C 0.692 176.762 176.300 -0.383 0.000 1.008 51 D CA -0.286 53.526 54.000 -0.313 0.000 0.914 51 D CB 0.987 41.584 40.800 -0.338 0.000 1.182 51 D HN 0.126 nan 8.370 nan 0.000 0.451 52 H N -0.453 118.480 119.070 -0.228 0.000 5.008 52 H HA -0.207 4.349 4.556 -0.000 0.000 0.066 52 H C 0.252 175.491 175.328 -0.148 0.000 0.566 52 H CA 1.443 57.354 56.048 -0.229 0.000 1.018 52 H CB -1.184 28.372 29.762 -0.344 0.000 0.468 52 H HN 0.583 nan 8.280 nan 0.000 0.767 53 H N 1.303 120.452 119.070 0.132 0.000 2.897 53 H HA 0.491 5.047 4.556 -0.000 0.000 0.347 53 H C 0.888 176.259 175.328 0.071 0.000 1.068 53 H CA 0.693 56.793 56.048 0.086 0.000 1.426 53 H CB 0.343 30.137 29.762 0.054 0.000 1.410 53 H HN 0.527 nan 8.280 nan 0.000 0.597 54 A N 2.574 125.534 122.820 0.234 0.000 2.309 54 A HA 0.302 4.622 4.320 -0.000 0.000 0.298 54 A C 1.509 179.202 177.584 0.183 0.000 1.165 54 A CA -0.354 51.805 52.037 0.203 0.000 0.821 54 A CB 0.311 19.423 19.000 0.186 0.000 1.102 54 A HN 0.645 nan 8.150 nan 0.000 0.500 55 V N 0.809 120.848 119.914 0.209 0.000 2.759 55 V HA 0.079 4.199 4.120 -0.000 0.000 0.256 55 V C 0.818 176.996 176.094 0.140 0.000 1.080 55 V CA 1.668 64.076 62.300 0.180 0.000 1.101 55 V CB -1.926 30.049 31.823 0.254 0.000 0.698 55 V HN 1.288 nan 8.190 nan 0.000 0.477 56 S N 0.156 115.944 115.700 0.146 0.000 2.727 56 S HA 0.464 4.934 4.470 -0.000 0.000 0.278 56 S C 0.369 175.035 174.600 0.110 0.000 1.186 56 S CA -0.477 57.789 58.200 0.110 0.000 0.836 56 S CB 1.412 64.671 63.200 0.099 0.000 1.186 56 S HN 0.473 nan 8.310 nan 0.000 0.499 57 R N -0.024 120.527 120.500 0.084 0.000 2.313 57 R HA 0.269 4.609 4.340 -0.000 0.000 0.199 57 R C 1.486 177.844 176.300 0.096 0.000 0.958 57 R CA 0.628 56.769 56.100 0.069 0.000 1.047 57 R CB -0.862 29.459 30.300 0.035 0.000 0.955 57 R HN 0.690 nan 8.270 nan 0.000 0.481 58 G N 0.605 109.498 108.800 0.156 0.000 2.484 58 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 58 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 58 G C 1.222 176.337 174.900 0.358 0.000 1.130 58 G CA 0.270 45.550 45.100 0.300 0.000 0.784 58 G HN 0.280 nan 8.290 nan 0.000 0.543 59 S N 1.072 116.898 115.700 0.209 0.000 2.348 59 S HA -0.018 4.452 4.470 -0.000 0.000 0.221 59 S C 2.833 177.313 174.600 -0.200 0.000 1.033 59 S CA 1.189 59.423 58.200 0.057 0.000 1.010 59 S CB -0.425 62.859 63.200 0.140 0.000 0.891 59 S HN 0.540 nan 8.310 nan 0.000 0.442 60 A N 1.429 124.195 122.820 -0.089 0.000 1.933 60 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 60 A C 2.010 179.500 177.584 -0.157 0.000 1.175 60 A CA 1.846 53.808 52.037 -0.126 0.000 0.628 60 A CB -0.502 18.470 19.000 -0.047 0.000 0.814 60 A HN 0.470 nan 8.150 nan 0.000 0.444 61 K N -0.498 119.843 120.400 -0.099 0.000 2.002 61 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 61 K C 1.959 178.417 176.600 -0.236 0.000 1.048 61 K CA 1.428 57.638 56.287 -0.128 0.000 0.930 61 K CB -0.292 32.239 32.500 0.051 0.000 0.714 61 K HN 0.468 nan 8.250 nan 0.000 0.438 62 L N 0.924 121.972 121.223 -0.291 0.000 2.093 62 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 62 L C 2.667 179.289 176.870 -0.413 0.000 1.085 62 L CA 1.171 55.701 54.840 -0.516 0.000 0.755 62 L CB -0.287 41.199 42.059 -0.955 0.000 0.904 62 L HN 0.285 nan 8.230 nan 0.000 0.435 63 R N -0.780 119.339 120.500 -0.636 0.000 2.127 63 R HA -0.277 4.063 4.340 -0.000 0.000 0.238 63 R C 2.129 178.313 176.300 -0.192 0.000 1.134 63 R CA 2.064 57.854 56.100 -0.516 0.000 0.975 63 R CB -0.561 29.432 30.300 -0.512 0.000 0.865 63 R HN 0.500 nan 8.270 nan 0.000 0.447 64 W N 0.408 121.480 121.300 -0.381 0.000 2.338 64 W HA -0.192 4.468 4.660 -0.000 0.000 0.304 64 W C 1.418 177.749 176.519 -0.313 0.000 1.212 64 W CA 1.781 58.896 57.345 -0.383 0.000 1.264 64 W CB -0.398 28.724 29.460 -0.563 0.000 1.142 64 W HN 0.058 nan 8.180 nan 0.000 0.512 65 F N -1.197 118.726 119.950 -0.045 0.000 2.187 65 F HA -0.184 4.343 4.527 -0.000 0.000 0.295 65 F C 2.239 177.913 175.800 -0.209 0.000 1.091 65 F CA 1.174 59.089 58.000 -0.143 0.000 1.308 65 F CB -1.009 37.929 39.000 -0.103 0.000 1.030 65 F HN -0.363 nan 8.300 nan 0.000 0.487 66 V N 1.072 121.015 119.914 0.048 0.000 2.295 66 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 66 V C 2.211 178.283 176.094 -0.038 0.000 1.049 66 V CA 2.239 64.554 62.300 0.026 0.000 1.024 66 V CB -0.924 30.997 31.823 0.164 0.000 0.648 66 V HN 0.452 nan 8.190 nan 0.000 0.447 67 E N 0.721 120.872 120.200 -0.081 0.000 2.409 67 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 67 E C 1.749 178.237 176.600 -0.186 0.000 1.024 67 E CA 0.923 57.253 56.400 -0.116 0.000 0.861 67 E CB -0.198 29.424 29.700 -0.130 0.000 0.788 67 E HN 0.562 nan 8.360 nan 0.000 0.521 68 R N 0.424 120.776 120.500 -0.246 0.000 2.468 68 R HA 0.149 4.489 4.340 -0.000 0.000 0.280 68 R C -0.204 176.001 176.300 -0.157 0.000 0.963 68 R CA -0.018 55.925 56.100 -0.261 0.000 1.083 68 R CB 0.201 30.227 30.300 -0.455 0.000 1.200 68 R HN 0.083 nan 8.270 nan 0.000 0.541 69 N N 0.654 119.284 118.700 -0.116 0.000 2.693 69 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 69 N C 0.498 175.951 175.510 -0.096 0.000 1.119 69 N CA 1.215 54.209 53.050 -0.093 0.000 0.717 69 N CB -1.202 37.234 38.487 -0.085 0.000 1.071 69 N HN 0.398 nan 8.380 nan 0.000 0.555 70 M N -0.856 118.695 119.600 -0.081 0.000 2.419 70 M HA 0.017 4.497 4.480 -0.000 0.000 0.264 70 M C 0.264 176.466 176.300 -0.164 0.000 1.082 70 M CA 0.951 56.203 55.300 -0.080 0.000 1.119 70 M CB 0.506 33.123 32.600 0.027 0.000 1.398 70 M HN -0.058 nan 8.290 nan 0.000 0.453 71 V N -0.308 119.517 119.914 -0.147 0.000 2.711 71 V HA 0.204 4.324 4.120 -0.000 0.000 0.304 71 V C -0.635 175.380 176.094 -0.132 0.000 1.097 71 V CA -0.721 61.462 62.300 -0.196 0.000 0.906 71 V CB 2.038 33.733 31.823 -0.212 0.000 1.015 71 V HN -0.023 nan 8.190 nan 0.000 0.427 72 T N 6.263 120.735 114.554 -0.136 0.000 3.336 72 T HA 0.303 4.653 4.350 -0.000 0.000 0.384 72 T C -2.515 172.132 174.700 -0.088 0.000 1.704 72 T CA -1.112 60.930 62.100 -0.098 0.000 1.334 72 T CB 0.653 69.464 68.868 -0.094 0.000 1.131 72 T HN 0.466 nan 8.240 nan 0.000 0.684 73 P HA 0.056 nan 4.420 nan 0.000 0.262 73 P C -0.222 177.042 177.300 -0.061 0.000 1.182 73 P CA 0.367 63.429 63.100 -0.064 0.000 0.761 73 P CB 0.720 32.386 31.700 -0.056 0.000 0.795 74 E N 1.377 121.548 120.200 -0.049 0.000 2.437 74 E HA 0.488 4.838 4.350 -0.000 0.000 0.280 74 E C 0.214 176.795 176.600 -0.032 0.000 1.044 74 E CA -0.696 55.677 56.400 -0.044 0.000 0.826 74 E CB 0.820 30.494 29.700 -0.044 0.000 1.358 74 E HN 0.495 nan 8.360 nan 0.000 0.459 75 G N 1.902 110.684 108.800 -0.031 0.000 2.611 75 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.301 75 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.301 75 G C -0.290 174.599 174.900 -0.018 0.000 1.233 75 G CA 0.693 45.779 45.100 -0.022 0.000 0.993 75 G HN 0.744 nan 8.290 nan 0.000 0.553 76 K N 0.169 120.567 120.400 -0.004 0.000 2.262 76 K HA 0.546 4.866 4.320 -0.000 0.000 0.282 76 K C -0.377 176.236 176.600 0.021 0.000 1.066 76 K CA -0.609 55.682 56.287 0.007 0.000 0.901 76 K CB 0.969 33.480 32.500 0.018 0.000 1.089 76 K HN 0.379 nan 8.250 nan 0.000 0.476 77 V N 5.015 124.939 119.914 0.017 0.000 2.427 77 V HA 0.268 4.388 4.120 -0.000 0.000 0.286 77 V C -0.342 175.776 176.094 0.040 0.000 1.034 77 V CA -0.843 61.473 62.300 0.027 0.000 0.893 77 V CB 1.640 33.472 31.823 0.016 0.000 0.982 77 V HN 0.511 nan 8.190 nan 0.000 0.452 78 V N 3.669 123.612 119.914 0.050 0.000 2.417 78 V HA 0.397 4.516 4.120 -0.000 0.000 0.291 78 V C -0.426 175.660 176.094 -0.014 0.000 1.024 78 V CA -0.484 61.833 62.300 0.028 0.000 0.861 78 V CB 1.889 33.753 31.823 0.068 0.000 0.985 78 V HN 0.889 nan 8.190 nan 0.000 0.436 79 D N 4.841 125.228 120.400 -0.022 0.000 2.485 79 D HA 0.278 4.918 4.640 -0.000 0.000 0.229 79 D C -0.549 175.681 176.300 -0.115 0.000 1.101 79 D CA -0.459 53.541 54.000 -0.000 0.000 0.906 79 D CB 0.919 41.754 40.800 0.059 0.000 1.019 79 D HN 0.146 nan 8.370 nan 0.000 0.516 80 L N 2.771 123.865 121.223 -0.214 0.000 2.433 80 L HA 0.339 4.679 4.340 -0.000 0.000 0.275 80 L C 1.507 178.225 176.870 -0.253 0.000 1.128 80 L CA 0.394 55.037 54.840 -0.328 0.000 0.875 80 L CB 0.195 41.951 42.059 -0.505 0.000 1.171 80 L HN 0.687 nan 8.230 nan 0.000 0.463 81 G N 2.801 111.470 108.800 -0.218 0.000 2.368 81 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.290 81 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.290 81 G C 0.961 175.752 174.900 -0.183 0.000 1.098 81 G CA 0.182 45.172 45.100 -0.183 0.000 1.073 81 G HN 1.062 nan 8.290 nan 0.000 0.511 82 C N -0.458 118.758 119.300 -0.140 0.000 2.456 82 C HA 0.488 4.948 4.460 -0.000 0.000 0.279 82 C C 2.696 177.623 174.990 -0.106 0.000 1.427 82 C CA 0.737 59.682 59.018 -0.121 0.000 1.778 82 C CB -1.239 26.450 27.740 -0.085 0.000 1.842 82 C HN 2.513 nan 8.230 nan 0.000 0.531 83 G N 1.475 110.225 108.800 -0.085 0.000 2.622 83 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.307 83 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.307 83 G C 0.983 175.879 174.900 -0.006 0.000 1.226 83 G CA 0.802 45.876 45.100 -0.043 0.000 0.997 83 G HN 0.551 nan 8.290 nan 0.000 0.551 84 R N 1.653 122.167 120.500 0.024 0.000 2.235 84 R HA 0.292 4.632 4.340 -0.000 0.000 0.213 84 R C 2.087 178.444 176.300 0.095 0.000 1.059 84 R CA 1.389 57.534 56.100 0.076 0.000 0.997 84 R CB -0.183 30.177 30.300 0.101 0.000 0.884 84 R HN 1.932 nan 8.270 nan 0.000 0.462 85 G N -1.203 107.616 108.800 0.032 0.000 2.175 85 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.182 85 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.182 85 G C 0.830 175.789 174.900 0.099 0.000 1.003 85 G CA -0.071 44.989 45.100 -0.066 0.000 0.666 85 G HN 0.423 nan 8.290 nan 0.000 0.506 86 G N 0.084 109.004 108.800 0.200 0.000 2.513 86 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 86 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 86 G C 1.458 176.633 174.900 0.459 0.000 1.160 86 G CA 1.852 47.144 45.100 0.320 0.000 0.767 86 G HN 0.446 nan 8.290 nan 0.000 0.571 87 W N 1.079 122.441 121.300 0.103 0.000 2.453 87 W HA 0.167 4.827 4.660 -0.000 0.000 0.289 87 W C 3.025 179.622 176.519 0.129 0.000 1.215 87 W CA 0.763 58.184 57.345 0.127 0.000 1.297 87 W CB -0.862 28.649 29.460 0.084 0.000 1.113 87 W HN 0.180 nan 8.180 nan 0.000 0.551 88 S N -0.757 115.088 115.700 0.243 0.000 2.355 88 S HA -0.207 4.263 4.470 -0.000 0.000 0.222 88 S C 1.677 176.328 174.600 0.086 0.000 1.031 88 S CA 1.357 59.596 58.200 0.065 0.000 0.993 88 S CB -0.957 62.165 63.200 -0.130 0.000 0.859 88 S HN 0.286 nan 8.310 nan 0.000 0.453 89 Y N -0.345 120.073 120.300 0.196 0.000 2.224 89 Y HA -0.215 4.335 4.550 -0.000 0.000 0.289 89 Y C 2.422 178.433 175.900 0.186 0.000 1.146 89 Y CA 1.309 59.516 58.100 0.178 0.000 1.182 89 Y CB -0.307 38.267 38.460 0.189 0.000 0.983 89 Y HN 0.310 nan 8.280 nan 0.000 0.524 90 Y N -0.283 120.175 120.300 0.264 0.000 2.200 90 Y HA -0.278 4.272 4.550 -0.000 0.000 0.290 90 Y C 2.294 178.257 175.900 0.106 0.000 1.137 90 Y CA 0.980 59.180 58.100 0.168 0.000 1.163 90 Y CB -0.828 37.704 38.460 0.120 0.000 0.988 90 Y HN 0.111 nan 8.280 nan 0.000 0.518 91 C N 0.303 119.604 119.300 0.002 0.000 2.432 91 C HA -0.015 4.444 4.460 -0.000 0.000 0.280 91 C C 2.939 177.863 174.990 -0.109 0.000 1.353 91 C CA 1.099 60.046 59.018 -0.118 0.000 1.766 91 C CB -1.748 25.994 27.740 0.002 0.000 1.924 91 C HN 0.798 nan 8.230 nan 0.000 0.509 92 G N 0.325 109.111 108.800 -0.025 0.000 2.470 92 G HA2 0.027 3.987 3.960 -0.000 0.000 0.220 92 G HA3 0.027 3.987 3.960 -0.000 0.000 0.220 92 G C 1.557 176.367 174.900 -0.151 0.000 1.121 92 G CA 1.111 46.180 45.100 -0.051 0.000 0.766 92 G HN 0.602 nan 8.290 nan 0.000 0.553 93 G N -0.314 108.414 108.800 -0.120 0.000 3.088 93 G HA2 0.363 4.323 3.960 -0.000 0.000 0.217 93 G HA3 0.363 4.323 3.960 -0.000 0.000 0.217 93 G C 0.451 175.314 174.900 -0.062 0.000 1.159 93 G CA -0.505 44.553 45.100 -0.071 0.000 0.760 93 G HN 0.334 nan 8.290 nan 0.000 0.550 94 L N 0.886 122.009 121.223 -0.168 0.000 2.319 94 L HA 0.244 4.584 4.340 -0.000 0.000 0.280 94 L C 1.730 178.548 176.870 -0.086 0.000 1.099 94 L CA -0.602 54.146 54.840 -0.152 0.000 0.828 94 L CB 1.454 43.381 42.059 -0.219 0.000 1.150 94 L HN 0.066 nan 8.230 nan 0.000 0.442 95 K N 2.580 122.952 120.400 -0.046 0.000 2.031 95 K HA -0.294 4.026 4.320 -0.000 0.000 0.228 95 K C 1.070 177.645 176.600 -0.043 0.000 1.050 95 K CA 2.653 58.923 56.287 -0.027 0.000 0.980 95 K CB 0.006 32.493 32.500 -0.022 0.000 0.738 95 K HN 0.615 nan 8.250 nan 0.000 0.451 96 N N -0.275 118.395 118.700 -0.050 0.000 2.449 96 N HA 0.038 4.777 4.740 -0.000 0.000 0.191 96 N C -0.928 174.550 175.510 -0.054 0.000 1.161 96 N CA 0.035 53.057 53.050 -0.048 0.000 0.863 96 N CB 0.471 38.931 38.487 -0.044 0.000 0.980 96 N HN -0.064 nan 8.380 nan 0.000 0.458 97 V N 0.614 120.488 119.914 -0.067 0.000 2.498 97 V HA 0.198 4.318 4.120 -0.000 0.000 0.279 97 V C 1.310 177.360 176.094 -0.073 0.000 1.048 97 V CA -0.172 62.087 62.300 -0.068 0.000 0.967 97 V CB 1.754 33.528 31.823 -0.081 0.000 0.988 97 V HN 0.140 nan 8.190 nan 0.000 0.473 98 R N 2.751 123.215 120.500 -0.060 0.000 2.221 98 R HA 0.278 4.618 4.340 -0.000 0.000 0.195 98 R C 0.561 176.823 176.300 -0.064 0.000 0.956 98 R CA 0.326 56.388 56.100 -0.063 0.000 1.064 98 R CB 0.577 30.848 30.300 -0.048 0.000 1.049 98 R HN 0.824 nan 8.270 nan 0.000 0.534 99 E N -0.070 120.102 120.200 -0.048 0.000 2.343 99 E HA 0.309 4.658 4.350 -0.000 0.000 0.278 99 E C -1.815 174.771 176.600 -0.023 0.000 0.910 99 E CA -0.825 55.552 56.400 -0.038 0.000 0.757 99 E CB 2.419 32.104 29.700 -0.025 0.000 1.218 99 E HN -0.076 nan 8.360 nan 0.000 0.435 100 V N 3.910 123.812 119.914 -0.019 0.000 2.525 100 V HA 0.418 4.538 4.120 -0.000 0.000 0.299 100 V C -0.664 175.428 176.094 -0.004 0.000 1.034 100 V CA -0.755 61.541 62.300 -0.007 0.000 0.863 100 V CB 1.798 33.614 31.823 -0.011 0.000 0.999 100 V HN 0.582 nan 8.190 nan 0.000 0.423 101 K N 3.185 123.590 120.400 0.008 0.000 2.483 101 K HA 0.700 5.020 4.320 -0.000 0.000 0.256 101 K C -0.036 176.561 176.600 -0.006 0.000 0.961 101 K CA -0.339 55.955 56.287 0.010 0.000 0.873 101 K CB 1.585 34.108 32.500 0.038 0.000 1.107 101 K HN 0.895 nan 8.250 nan 0.000 0.432 102 G N 4.174 112.957 108.800 -0.028 0.000 2.388 102 G HA2 0.624 4.584 3.960 -0.000 0.000 0.330 102 G HA3 0.624 4.584 3.960 -0.000 0.000 0.330 102 G C -1.045 173.826 174.900 -0.047 0.000 1.142 102 G CA -0.688 44.382 45.100 -0.049 0.000 0.908 102 G HN 0.497 nan 8.290 nan 0.000 0.473 103 L N 1.412 122.593 121.223 -0.070 0.000 2.401 103 L HA 0.798 5.138 4.340 -0.000 0.000 0.266 103 L C 0.102 176.925 176.870 -0.079 0.000 0.991 103 L CA -0.849 53.955 54.840 -0.060 0.000 0.818 103 L CB 2.693 44.716 42.059 -0.060 0.000 1.321 103 L HN 0.759 nan 8.230 nan 0.000 0.413 104 T N -2.414 112.109 114.554 -0.051 0.000 2.762 104 T HA 0.392 4.742 4.350 -0.000 0.000 0.301 104 T C 0.236 174.913 174.700 -0.038 0.000 1.299 104 T CA -0.982 61.084 62.100 -0.058 0.000 1.005 104 T CB 2.304 71.138 68.868 -0.055 0.000 1.377 104 T HN 0.461 nan 8.240 nan 0.000 0.504 105 K N 0.309 120.668 120.400 -0.068 0.000 2.005 105 K HA 0.408 4.728 4.320 -0.000 0.000 0.206 105 K C 1.506 178.085 176.600 -0.035 0.000 1.044 105 K CA 1.013 57.255 56.287 -0.076 0.000 0.942 105 K CB -0.922 31.451 32.500 -0.211 0.000 0.727 105 K HN 1.042 nan 8.250 nan 0.000 0.439 106 G N 0.494 109.278 108.800 -0.027 0.000 2.552 106 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.265 106 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.265 106 G C 0.320 175.300 174.900 0.133 0.000 1.234 106 G CA -0.117 45.022 45.100 0.063 0.000 0.944 106 G HN 0.844 nan 8.290 nan 0.000 0.568 107 G N -1.163 107.703 108.800 0.110 0.000 2.829 107 G HA2 0.278 4.238 3.960 -0.000 0.000 0.628 107 G HA3 0.278 4.238 3.960 -0.000 0.000 0.628 107 G C -1.522 173.446 174.900 0.113 0.000 1.412 107 G CA 0.646 45.813 45.100 0.112 0.000 0.864 107 G HN 1.575 nan 8.290 nan 0.000 0.544 108 P HA 0.287 nan 4.420 nan 0.000 0.263 108 P C 1.070 178.328 177.300 -0.071 0.000 1.175 108 P CA 1.930 65.035 63.100 0.008 0.000 0.761 108 P CB 0.272 31.973 31.700 0.002 0.000 0.794 109 G N 1.268 109.999 108.800 -0.114 0.000 2.198 109 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.260 109 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.260 109 G C -0.052 174.559 174.900 -0.482 0.000 1.025 109 G CA 0.043 44.986 45.100 -0.262 0.000 0.769 109 G HN 0.833 nan 8.290 nan 0.000 0.507 110 H N -0.899 118.180 119.070 0.015 0.000 3.046 110 H HA 0.300 4.856 4.556 -0.000 0.000 0.363 110 H C -0.599 174.739 175.328 0.016 0.000 1.203 110 H CA -0.957 55.100 56.048 0.016 0.000 1.169 110 H CB 1.328 31.101 29.762 0.018 0.000 1.851 110 H HN 0.187 nan 8.280 nan 0.000 0.546 111 E N 2.104 122.400 120.200 0.159 0.000 2.351 111 E HA 0.065 4.415 4.350 -0.000 0.000 0.266 111 E C 0.012 176.655 176.600 0.072 0.000 1.031 111 E CA -0.018 56.434 56.400 0.088 0.000 0.911 111 E CB 0.763 30.500 29.700 0.062 0.000 0.986 111 E HN 0.352 nan 8.360 nan 0.000 0.446 112 E N 4.041 124.280 120.200 0.066 0.000 2.216 112 E HA 0.266 4.616 4.350 -0.000 0.000 0.279 112 E C -2.075 174.560 176.600 0.059 0.000 0.997 112 E CA -2.093 54.341 56.400 0.057 0.000 0.817 112 E CB 1.019 30.752 29.700 0.056 0.000 1.096 112 E HN 0.242 nan 8.360 nan 0.000 0.393 113 P HA 0.110 nan 4.420 nan 0.000 0.268 113 P C -0.194 177.170 177.300 0.107 0.000 1.205 113 P CA 0.254 63.396 63.100 0.071 0.000 0.771 113 P CB 0.702 32.426 31.700 0.042 0.000 0.858 114 I N 4.748 125.417 120.570 0.166 0.000 2.377 114 I HA 0.273 4.443 4.170 -0.000 0.000 0.293 114 I C -1.837 174.414 176.117 0.224 0.000 0.987 114 I CA -2.749 58.647 61.300 0.160 0.000 1.185 114 I CB 1.804 39.891 38.000 0.145 0.000 1.341 114 I HN 0.177 nan 8.210 nan 0.000 0.455 115 P HA 0.253 nan 4.420 nan 0.000 0.276 115 P C -1.036 176.242 177.300 -0.036 0.000 1.235 115 P CA -0.162 62.999 63.100 0.103 0.000 0.772 115 P CB 1.181 32.897 31.700 0.027 0.000 0.871 116 M N 1.714 121.221 119.600 -0.153 0.000 2.691 116 M HA 0.232 4.712 4.480 -0.000 0.000 0.293 116 M C 0.597 176.593 176.300 -0.507 0.000 1.259 116 M CA -0.694 54.368 55.300 -0.397 0.000 0.827 116 M CB 1.962 34.110 32.600 -0.754 0.000 1.753 116 M HN 0.388 nan 8.290 nan 0.000 0.465 117 S N -1.501 113.890 115.700 -0.514 0.000 2.741 117 S HA 0.202 4.672 4.470 -0.000 0.000 0.247 117 S C 0.347 174.815 174.600 -0.219 0.000 1.050 117 S CA -0.449 57.313 58.200 -0.730 0.000 1.025 117 S CB -0.762 62.063 63.200 -0.625 0.000 0.897 117 S HN 0.783 nan 8.310 nan 0.000 0.508 118 T N -0.220 114.255 114.554 -0.131 0.000 2.748 118 T HA 0.236 4.586 4.350 -0.000 0.000 0.304 118 T C -0.079 174.777 174.700 0.260 0.000 1.041 118 T CA -0.439 61.668 62.100 0.011 0.000 1.033 118 T CB -0.094 68.745 68.868 -0.048 0.000 0.995 118 T HN 0.307 nan 8.240 nan 0.000 0.536 119 Y N 1.305 121.654 120.300 0.083 0.000 2.729 119 Y HA 0.313 4.863 4.550 -0.000 0.000 0.331 119 Y C 1.492 177.444 175.900 0.087 0.000 1.208 119 Y CA 0.619 58.770 58.100 0.086 0.000 1.521 119 Y CB -0.745 37.732 38.460 0.028 0.000 1.233 119 Y HN 1.214 nan 8.280 nan 0.000 0.539 120 G N 5.918 114.432 108.800 -0.477 0.000 2.143 120 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.249 120 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.249 120 G C 0.976 175.747 174.900 -0.215 0.000 0.981 120 G CA 0.368 45.164 45.100 -0.507 0.000 0.665 120 G HN 1.021 nan 8.290 nan 0.000 0.528 121 W N 1.645 122.918 121.300 -0.045 0.000 2.350 121 W HA -0.214 4.446 4.660 -0.000 0.000 0.289 121 W C 1.514 178.068 176.519 0.057 0.000 1.215 121 W CA 1.353 58.743 57.345 0.076 0.000 1.236 121 W CB -1.082 28.401 29.460 0.039 0.000 1.130 121 W HN 0.625 nan 8.180 nan 0.000 0.541 122 N N 1.433 119.492 118.700 -1.068 0.000 2.453 122 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 122 N C 1.605 176.875 175.510 -0.399 0.000 1.041 122 N CA 1.456 53.897 53.050 -1.014 0.000 0.900 122 N CB -0.807 36.949 38.487 -1.219 0.000 0.961 122 N HN 0.229 nan 8.380 nan 0.000 0.443 123 L N 0.138 121.193 121.223 -0.279 0.000 2.567 123 L HA 0.256 4.595 4.340 -0.000 0.000 0.225 123 L C -0.175 176.655 176.870 -0.066 0.000 1.119 123 L CA -0.237 54.506 54.840 -0.161 0.000 0.871 123 L CB 0.258 42.216 42.059 -0.168 0.000 1.036 123 L HN 0.075 nan 8.230 nan 0.000 0.459 124 V N 0.630 120.545 119.914 0.001 0.000 2.427 124 V HA 0.363 4.483 4.120 -0.000 0.000 0.286 124 V C -0.010 176.125 176.094 0.067 0.000 1.034 124 V CA -0.536 61.792 62.300 0.046 0.000 0.893 124 V CB 1.654 33.545 31.823 0.113 0.000 0.982 124 V HN 0.212 nan 8.190 nan 0.000 0.452 125 R N 4.798 125.312 120.500 0.024 0.000 2.451 125 R HA 0.676 5.016 4.340 -0.000 0.000 0.307 125 R C -1.464 174.840 176.300 0.006 0.000 0.965 125 R CA -0.580 55.543 56.100 0.037 0.000 0.865 125 R CB 1.872 32.192 30.300 0.033 0.000 1.174 125 R HN 0.599 nan 8.270 nan 0.000 0.455 126 L N 3.433 124.664 121.223 0.012 0.000 2.334 126 L HA 0.520 4.860 4.340 -0.000 0.000 0.276 126 L C -0.362 176.517 176.870 0.016 0.000 1.014 126 L CA -0.844 53.989 54.840 -0.012 0.000 0.815 126 L CB 1.946 43.980 42.059 -0.041 0.000 1.268 126 L HN 0.598 nan 8.230 nan 0.000 0.428 127 Q N 1.277 121.082 119.800 0.008 0.000 2.281 127 Q HA 0.540 4.880 4.340 -0.000 0.000 0.263 127 Q C -1.287 174.721 176.000 0.013 0.000 0.989 127 Q CA -0.791 55.023 55.803 0.020 0.000 0.852 127 Q CB 2.010 30.765 28.738 0.027 0.000 1.337 127 Q HN 0.637 nan 8.270 nan 0.000 0.418 128 S N 0.683 116.394 115.700 0.019 0.000 2.718 128 S HA 0.856 5.326 4.470 -0.000 0.000 0.292 128 S C 0.919 175.533 174.600 0.022 0.000 1.125 128 S CA -0.164 58.045 58.200 0.015 0.000 1.013 128 S CB 1.180 64.391 63.200 0.019 0.000 1.192 128 S HN 1.707 nan 8.310 nan 0.000 0.535 129 G N -1.118 107.695 108.800 0.021 0.000 2.147 129 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.244 129 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.244 129 G C -0.249 174.671 174.900 0.034 0.000 1.005 129 G CA 0.062 45.179 45.100 0.028 0.000 0.713 129 G HN 1.157 nan 8.290 nan 0.000 0.515 130 V N 0.587 120.520 119.914 0.031 0.000 2.540 130 V HA 0.553 4.673 4.120 -0.000 0.000 0.302 130 V C -0.559 175.571 176.094 0.059 0.000 1.035 130 V CA -0.911 61.418 62.300 0.049 0.000 0.873 130 V CB 2.051 33.898 31.823 0.041 0.000 0.992 130 V HN 0.316 nan 8.190 nan 0.000 0.428 131 D N 3.768 124.237 120.400 0.115 0.000 2.473 131 D HA 0.163 4.803 4.640 -0.000 0.000 0.226 131 D C 1.180 177.600 176.300 0.200 0.000 1.089 131 D CA -0.292 53.821 54.000 0.189 0.000 0.883 131 D CB 1.985 42.952 40.800 0.278 0.000 1.029 131 D HN 0.440 nan 8.370 nan 0.000 0.517 132 V N 2.477 122.415 119.914 0.039 0.000 2.527 132 V HA -0.268 3.852 4.120 -0.000 0.000 0.255 132 V C 1.741 177.784 176.094 -0.085 0.000 1.081 132 V CA 1.271 63.514 62.300 -0.094 0.000 1.092 132 V CB -1.284 30.315 31.823 -0.374 0.000 0.673 132 V HN 0.376 nan 8.190 nan 0.000 0.470 133 F N 0.071 120.028 119.950 0.012 0.000 2.451 133 F HA 0.197 4.724 4.527 -0.000 0.000 0.299 133 F C 1.441 176.961 175.800 -0.466 0.000 1.101 133 F CA 1.134 59.011 58.000 -0.205 0.000 1.436 133 F CB -0.316 38.516 39.000 -0.280 0.000 1.074 133 F HN 0.219 nan 8.300 nan 0.000 0.553 134 F N 0.347 120.433 119.950 0.226 0.000 2.841 134 F HA 0.320 4.847 4.527 -0.000 0.000 0.358 134 F C 0.122 175.993 175.800 0.118 0.000 1.261 134 F CA -1.033 57.059 58.000 0.153 0.000 1.233 134 F CB 0.116 39.187 39.000 0.118 0.000 1.008 134 F HN -0.244 nan 8.300 nan 0.000 0.507 135 I N -1.248 119.463 120.570 0.235 0.000 2.569 135 I HA 0.674 4.844 4.170 -0.000 0.000 0.296 135 I C -2.505 173.689 176.117 0.128 0.000 1.028 135 I CA -2.501 58.909 61.300 0.184 0.000 1.082 135 I CB 1.883 39.999 38.000 0.194 0.000 1.264 135 I HN -0.205 nan 8.210 nan 0.000 0.429 136 P HA 0.250 nan 4.420 nan 0.000 0.265 136 P C -2.581 174.557 177.300 -0.270 0.000 1.193 136 P CA -0.669 62.383 63.100 -0.079 0.000 0.765 136 P CB -0.256 31.401 31.700 -0.071 0.000 0.823 137 P HA 0.166 nan 4.420 nan 0.000 0.269 137 P C -0.035 176.647 177.300 -1.029 0.000 1.209 137 P CA 0.427 62.696 63.100 -1.385 0.000 0.776 137 P CB 0.560 31.592 31.700 -1.114 0.000 0.876 138 E N 1.102 120.513 120.200 -1.314 0.000 2.264 138 E HA 0.358 4.708 4.350 -0.000 0.000 0.260 138 E C -0.446 175.984 176.600 -0.283 0.000 0.961 138 E CA -1.020 55.088 56.400 -0.488 0.000 0.834 138 E CB 1.412 31.022 29.700 -0.151 0.000 1.230 138 E HN 0.286 nan 8.360 nan 0.000 0.412 139 K N 0.740 121.076 120.400 -0.108 0.000 2.143 139 K HA 0.476 4.796 4.320 -0.000 0.000 0.272 139 K C -0.556 176.070 176.600 0.043 0.000 1.001 139 K CA -0.451 55.816 56.287 -0.033 0.000 0.915 139 K CB 0.696 33.176 32.500 -0.033 0.000 1.047 139 K HN 0.602 nan 8.250 nan 0.000 0.458 140 C N -1.130 118.213 119.300 0.072 0.000 3.321 140 C HA 0.381 4.840 4.460 -0.000 0.000 0.329 140 C C 0.293 175.322 174.990 0.066 0.000 1.394 140 C CA -0.860 58.209 59.018 0.085 0.000 1.291 140 C CB 1.086 28.913 27.740 0.145 0.000 1.606 140 C HN 0.840 nan 8.230 nan 0.000 0.463 141 D N 0.572 121.000 120.400 0.047 0.000 2.277 141 D HA 0.112 4.752 4.640 -0.000 0.000 0.209 141 D C 0.843 177.160 176.300 0.029 0.000 0.970 141 D CA 1.719 55.737 54.000 0.029 0.000 0.874 141 D CB 0.545 41.350 40.800 0.008 0.000 0.982 141 D HN 0.911 nan 8.370 nan 0.000 0.504 142 T N -0.618 113.956 114.554 0.033 0.000 2.886 142 T HA 0.527 4.877 4.350 -0.000 0.000 0.292 142 T C -1.144 173.588 174.700 0.054 0.000 1.012 142 T CA -0.909 61.207 62.100 0.026 0.000 0.982 142 T CB 2.177 71.038 68.868 -0.011 0.000 1.018 142 T HN -0.109 nan 8.240 nan 0.000 0.451 143 L N 4.442 125.707 121.223 0.071 0.000 2.325 143 L HA 0.715 5.055 4.340 -0.000 0.000 0.281 143 L C -1.362 175.543 176.870 0.058 0.000 1.004 143 L CA -0.779 54.091 54.840 0.050 0.000 0.823 143 L CB 1.064 43.142 42.059 0.033 0.000 1.236 143 L HN 0.769 nan 8.230 nan 0.000 0.415 144 L N 4.837 126.101 121.223 0.068 0.000 2.334 144 L HA 0.709 5.049 4.340 -0.000 0.000 0.276 144 L C -0.873 176.089 176.870 0.152 0.000 1.014 144 L CA -0.716 54.250 54.840 0.210 0.000 0.815 144 L CB 1.982 44.247 42.059 0.343 0.000 1.268 144 L HN 0.698 nan 8.230 nan 0.000 0.428 145 C N 1.509 120.965 119.300 0.259 0.000 2.832 145 C HA 0.327 4.787 4.460 -0.000 0.000 0.383 145 C C -0.529 174.477 174.990 0.027 0.000 1.046 145 C CA -0.518 58.512 59.018 0.019 0.000 1.242 145 C CB 1.195 28.872 27.740 -0.106 0.000 1.693 145 C HN 0.906 nan 8.230 nan 0.000 0.497 146 D N 4.117 124.367 120.400 -0.250 0.000 2.670 146 D HA 0.389 5.029 4.640 -0.000 0.000 0.255 146 D C 0.165 176.347 176.300 -0.197 0.000 1.286 146 D CA 0.070 53.881 54.000 -0.315 0.000 0.830 146 D CB 0.010 40.258 40.800 -0.921 0.000 1.065 146 D HN 0.652 nan 8.370 nan 0.000 0.486 147 I N 0.131 120.618 120.570 -0.138 0.000 2.472 147 I HA 0.560 4.730 4.170 -0.000 0.000 0.290 147 I C 0.715 176.819 176.117 -0.023 0.000 1.016 147 I CA -0.248 61.006 61.300 -0.076 0.000 1.348 147 I CB 1.771 39.729 38.000 -0.071 0.000 1.417 147 I HN 0.145 nan 8.210 nan 0.000 0.521 148 G N 4.908 113.716 108.800 0.012 0.000 1.968 148 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.183 148 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.183 148 G C -1.093 173.826 174.900 0.032 0.000 1.665 148 G CA -0.839 44.275 45.100 0.022 0.000 1.015 148 G HN 0.683 nan 8.290 nan 0.000 0.624 149 E N 1.985 122.211 120.200 0.043 0.000 2.229 149 E HA 0.554 4.904 4.350 -0.000 0.000 0.283 149 E C 1.034 177.669 176.600 0.057 0.000 1.030 149 E CA -0.189 56.243 56.400 0.052 0.000 0.836 149 E CB 0.797 30.528 29.700 0.053 0.000 1.068 149 E HN 0.660 nan 8.360 nan 0.000 0.401 150 S N 3.308 119.055 115.700 0.078 0.000 2.603 150 S HA 0.380 4.850 4.470 -0.000 0.000 0.268 150 S C -0.122 174.528 174.600 0.084 0.000 1.317 150 S CA -0.611 57.650 58.200 0.101 0.000 1.012 150 S CB 1.613 64.901 63.200 0.148 0.000 0.926 150 S HN 0.388 nan 8.310 nan 0.000 0.539 151 S N 1.002 116.755 115.700 0.090 0.000 2.537 151 S HA 0.572 5.042 4.470 -0.000 0.000 0.270 151 S C -2.505 172.135 174.600 0.067 0.000 1.142 151 S CA -1.334 56.903 58.200 0.061 0.000 0.870 151 S CB 1.295 64.517 63.200 0.038 0.000 1.112 151 S HN 0.485 nan 8.310 nan 0.000 0.466 152 P HA -0.066 nan 4.420 nan 0.000 0.218 152 P C -0.086 177.232 177.300 0.030 0.000 1.148 152 P CA 0.860 63.971 63.100 0.020 0.000 0.822 152 P CB 0.021 31.713 31.700 -0.014 0.000 0.784 153 N N -0.306 118.412 118.700 0.030 0.000 2.426 153 N HA 0.068 4.808 4.740 -0.000 0.000 0.257 153 N C -1.672 173.864 175.510 0.044 0.000 1.002 153 N CA -2.090 50.978 53.050 0.030 0.000 0.942 153 N CB 1.173 39.667 38.487 0.012 0.000 1.112 153 N HN -0.039 nan 8.380 nan 0.000 0.499 154 P HA -0.077 nan 4.420 nan 0.000 0.225 154 P C 0.887 178.178 177.300 -0.014 0.000 1.148 154 P CA 1.120 64.254 63.100 0.056 0.000 0.779 154 P CB 0.127 31.913 31.700 0.143 0.000 0.780 155 T N -2.731 111.820 114.554 -0.005 0.000 2.942 155 T HA -0.003 4.347 4.350 -0.000 0.000 0.265 155 T C 1.984 176.668 174.700 -0.028 0.000 1.062 155 T CA 0.530 62.616 62.100 -0.023 0.000 1.139 155 T CB -1.240 67.621 68.868 -0.012 0.000 0.883 155 T HN -0.115 nan 8.240 nan 0.000 0.468 156 V N 2.135 122.040 119.914 -0.015 0.000 2.307 156 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 156 V C 2.732 178.813 176.094 -0.022 0.000 1.045 156 V CA 1.737 64.028 62.300 -0.016 0.000 1.024 156 V CB -0.649 31.172 31.823 -0.004 0.000 0.651 156 V HN 0.539 nan 8.190 nan 0.000 0.449 157 E N 0.542 120.732 120.200 -0.018 0.000 2.110 157 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 157 E C 2.346 178.908 176.600 -0.065 0.000 0.988 157 E CA 1.288 57.672 56.400 -0.026 0.000 0.804 157 E CB -0.357 29.337 29.700 -0.009 0.000 0.745 157 E HN 0.595 nan 8.360 nan 0.000 0.458 158 A N 1.459 124.224 122.820 -0.091 0.000 1.908 158 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 158 A C 2.449 179.989 177.584 -0.074 0.000 1.181 158 A CA 1.931 53.903 52.037 -0.108 0.000 0.627 158 A CB -1.212 17.723 19.000 -0.108 0.000 0.818 158 A HN 0.368 nan 8.150 nan 0.000 0.445 159 G N -0.832 107.935 108.800 -0.055 0.000 2.404 159 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 159 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 159 G C 1.756 176.629 174.900 -0.045 0.000 1.174 159 G CA 0.817 45.889 45.100 -0.047 0.000 0.780 159 G HN 0.558 nan 8.290 nan 0.000 0.537 160 R N -0.174 120.301 120.500 -0.042 0.000 2.091 160 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 160 R C 2.850 179.149 176.300 -0.001 0.000 1.136 160 R CA 1.798 57.879 56.100 -0.031 0.000 0.959 160 R CB -0.741 29.548 30.300 -0.018 0.000 0.856 160 R HN 0.292 nan 8.270 nan 0.000 0.437 161 T N 1.650 116.189 114.554 -0.024 0.000 2.674 161 T HA -0.101 4.248 4.350 -0.000 0.000 0.265 161 T C 1.880 176.564 174.700 -0.026 0.000 1.039 161 T CA 1.091 63.172 62.100 -0.032 0.000 1.150 161 T CB -0.197 68.627 68.868 -0.074 0.000 0.864 161 T HN 0.136 nan 8.240 nan 0.000 0.427 162 L N 0.384 121.584 121.223 -0.039 0.000 2.127 162 L HA -0.120 4.219 4.340 -0.000 0.000 0.211 162 L C 2.874 179.745 176.870 0.002 0.000 1.089 162 L CA 1.303 56.122 54.840 -0.034 0.000 0.757 162 L CB -0.468 41.566 42.059 -0.042 0.000 0.899 162 L HN 0.218 nan 8.230 nan 0.000 0.434 163 R N -0.751 119.765 120.500 0.026 0.000 2.066 163 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 163 R C 2.258 178.677 176.300 0.198 0.000 1.131 163 R CA 1.221 57.376 56.100 0.091 0.000 0.955 163 R CB -0.511 29.808 30.300 0.032 0.000 0.851 163 R HN 0.158 nan 8.270 nan 0.000 0.432 164 V N 1.760 121.785 119.914 0.185 0.000 2.343 164 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 164 V C 2.355 178.453 176.094 0.007 0.000 1.051 164 V CA 1.658 64.016 62.300 0.096 0.000 1.036 164 V CB -0.446 31.406 31.823 0.048 0.000 0.654 164 V HN 0.297 nan 8.190 nan 0.000 0.451 165 L N 0.109 121.331 121.223 -0.001 0.000 2.046 165 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 165 L C 2.467 179.330 176.870 -0.011 0.000 1.077 165 L CA 1.530 56.354 54.840 -0.027 0.000 0.747 165 L CB -0.694 41.318 42.059 -0.079 0.000 0.896 165 L HN 0.422 nan 8.230 nan 0.000 0.432 166 N N -0.002 118.704 118.700 0.009 0.000 2.216 166 N HA -0.146 4.594 4.740 -0.000 0.000 0.183 166 N C 1.922 177.454 175.510 0.038 0.000 1.017 166 N CA 0.918 53.982 53.050 0.024 0.000 0.861 166 N CB -0.138 38.365 38.487 0.026 0.000 0.986 166 N HN 0.307 nan 8.380 nan 0.000 0.428 167 L N 1.624 122.867 121.223 0.034 0.000 1.989 167 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 167 L C 2.321 179.214 176.870 0.039 0.000 1.071 167 L CA 1.518 56.364 54.840 0.010 0.000 0.749 167 L CB -0.350 41.607 42.059 -0.169 0.000 0.890 167 L HN 0.039 nan 8.230 nan 0.000 0.431 168 V N -2.832 117.047 119.914 -0.058 0.000 2.407 168 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 168 V C 2.264 178.337 176.094 -0.034 0.000 1.055 168 V CA 1.948 64.202 62.300 -0.077 0.000 1.049 168 V CB -0.929 30.824 31.823 -0.117 0.000 0.662 168 V HN 0.599 nan 8.190 nan 0.000 0.455 169 E N 0.971 121.151 120.200 -0.032 0.000 2.171 169 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 169 E C 1.970 178.580 176.600 0.018 0.000 0.997 169 E CA 1.702 58.062 56.400 -0.066 0.000 0.810 169 E CB -0.130 29.594 29.700 0.040 0.000 0.738 169 E HN 0.724 nan 8.360 nan 0.000 0.467 170 N N -0.426 118.334 118.700 0.101 0.000 2.270 170 N HA -0.123 4.617 4.740 -0.000 0.000 0.181 170 N C 0.853 176.395 175.510 0.053 0.000 1.016 170 N CA 0.890 53.991 53.050 0.086 0.000 0.870 170 N CB -0.236 38.299 38.487 0.080 0.000 0.979 170 N HN 0.337 nan 8.380 nan 0.000 0.431 171 W N 1.262 122.505 121.300 -0.096 0.000 3.256 171 W HA 0.322 4.982 4.660 -0.000 0.000 0.269 171 W C 0.334 176.800 176.519 -0.089 0.000 1.310 171 W CA -0.286 57.008 57.345 -0.084 0.000 1.673 171 W CB -0.262 29.141 29.460 -0.095 0.000 1.115 171 W HN -0.136 nan 8.180 nan 0.000 0.686 172 L N 1.984 123.235 121.223 0.046 0.000 2.360 172 L HA 0.330 4.670 4.340 -0.000 0.000 0.271 172 L C 0.961 177.921 176.870 0.149 0.000 1.057 172 L CA -0.536 54.289 54.840 -0.025 0.000 0.803 172 L CB 0.954 42.729 42.059 -0.473 0.000 1.207 172 L HN -0.013 nan 8.230 nan 0.000 0.445 173 N N 0.263 119.093 118.700 0.216 0.000 2.504 173 N HA 0.255 4.995 4.740 -0.000 0.000 0.115 173 N C -0.809 174.876 175.510 0.293 0.000 1.699 173 N CA -0.420 52.773 53.050 0.239 0.000 1.209 173 N CB 0.905 39.464 38.487 0.121 0.000 0.989 173 N HN 0.455 nan 8.380 nan 0.000 0.366 174 N N -0.134 118.674 118.700 0.180 0.000 2.521 174 N HA 0.276 5.015 4.740 -0.000 0.000 0.269 174 N C -1.238 174.331 175.510 0.098 0.000 1.079 174 N CA -0.222 52.924 53.050 0.160 0.000 0.980 174 N CB 1.734 40.281 38.487 0.100 0.000 1.667 174 N HN 0.730 nan 8.380 nan 0.000 0.498 175 N N -0.880 117.869 118.700 0.082 0.000 2.951 175 N HA -0.135 4.605 4.740 -0.000 0.000 0.177 175 N C -0.951 174.578 175.510 0.030 0.000 1.080 175 N CA 0.408 53.479 53.050 0.035 0.000 1.041 175 N CB -0.485 38.020 38.487 0.029 0.000 0.981 175 N HN 0.408 nan 8.380 nan 0.000 0.554 176 T N 2.715 117.320 114.554 0.084 0.000 2.817 176 T HA 0.083 4.433 4.350 -0.000 0.000 0.295 176 T C 0.164 174.885 174.700 0.036 0.000 0.958 176 T CA 0.273 62.431 62.100 0.097 0.000 1.157 176 T CB 1.168 70.138 68.868 0.169 0.000 0.898 176 T HN -0.000 nan 8.240 nan 0.000 0.536 177 Q N 2.704 122.474 119.800 -0.050 0.000 2.259 177 Q HA 0.568 4.908 4.340 -0.000 0.000 0.249 177 Q C -0.433 175.491 176.000 -0.126 0.000 0.914 177 Q CA -0.247 55.427 55.803 -0.214 0.000 0.904 177 Q CB 1.187 29.832 28.738 -0.154 0.000 1.213 177 Q HN 0.773 nan 8.270 nan 0.000 0.428 178 F N -1.384 118.432 119.950 -0.224 0.000 2.641 178 F HA 0.588 5.115 4.527 -0.000 0.000 0.308 178 F C -1.169 174.464 175.800 -0.279 0.000 1.105 178 F CA -1.273 56.571 58.000 -0.259 0.000 0.964 178 F CB 1.082 39.852 39.000 -0.384 0.000 1.294 178 F HN 0.421 nan 8.300 nan 0.000 0.442 179 C N 4.855 124.213 119.300 0.096 0.000 2.660 179 C HA 0.783 5.243 4.460 -0.000 0.000 0.336 179 C C -1.123 174.025 174.990 0.263 0.000 1.058 179 C CA -0.474 58.558 59.018 0.023 0.000 1.368 179 C CB -0.519 27.084 27.740 -0.228 0.000 1.884 179 C HN 0.787 nan 8.230 nan 0.000 0.454 180 I N 5.390 126.141 120.570 0.302 0.000 2.436 180 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 180 I C -0.022 176.233 176.117 0.230 0.000 1.010 180 I CA -0.477 60.994 61.300 0.285 0.000 1.098 180 I CB 1.650 39.757 38.000 0.179 0.000 1.266 180 I HN 0.563 nan 8.210 nan 0.000 0.434 181 K N 5.379 125.822 120.400 0.070 0.000 2.382 181 K HA 0.340 4.660 4.320 -0.000 0.000 0.275 181 K C -0.997 175.471 176.600 -0.220 0.000 1.009 181 K CA -0.133 55.871 56.287 -0.471 0.000 0.970 181 K CB 0.949 33.173 32.500 -0.461 0.000 0.934 181 K HN 0.434 nan 8.250 nan 0.000 0.479 182 V N 7.430 127.194 119.914 -0.251 0.000 2.276 182 V HA 0.013 4.133 4.120 -0.000 0.000 0.268 182 V C 0.972 177.002 176.094 -0.106 0.000 1.032 182 V CA -0.541 61.690 62.300 -0.116 0.000 0.810 182 V CB 0.661 32.446 31.823 -0.063 0.000 1.060 182 V HN 0.883 nan 8.190 nan 0.000 0.446 183 L N 3.549 124.720 121.223 -0.087 0.000 1.991 183 L HA -0.126 4.214 4.340 -0.000 0.000 0.221 183 L C 1.181 178.054 176.870 0.006 0.000 1.079 183 L CA 2.167 56.988 54.840 -0.031 0.000 0.778 183 L CB -0.130 41.922 42.059 -0.012 0.000 0.893 183 L HN 0.650 nan 8.230 nan 0.000 0.437 184 N N -0.731 117.928 118.700 -0.068 0.000 2.626 184 N HA 0.268 5.008 4.740 -0.000 0.000 0.249 184 N C -2.258 173.097 175.510 -0.259 0.000 1.021 184 N CA -1.703 51.229 53.050 -0.196 0.000 0.886 184 N CB 1.488 39.784 38.487 -0.317 0.000 1.149 184 N HN 0.179 nan 8.380 nan 0.000 0.517 185 P HA 0.049 nan 4.420 nan 0.000 0.261 185 P C 0.537 177.769 177.300 -0.112 0.000 1.268 185 P CA 0.317 63.357 63.100 -0.101 0.000 0.833 185 P CB -0.026 31.692 31.700 0.030 0.000 1.231 186 Y N -2.792 117.384 120.300 -0.206 0.000 2.503 186 Y HA 0.352 4.902 4.550 -0.000 0.000 0.278 186 Y C 1.136 176.980 175.900 -0.093 0.000 1.111 186 Y CA -0.672 57.316 58.100 -0.186 0.000 1.270 186 Y CB -1.085 37.184 38.460 -0.319 0.000 1.063 186 Y HN -0.302 nan 8.280 nan 0.000 0.548 187 M N 2.867 122.217 119.600 -0.418 0.000 2.252 187 M HA 0.077 4.557 4.480 -0.000 0.000 0.348 187 M C -1.549 174.690 176.300 -0.102 0.000 1.334 187 M CA -2.487 52.686 55.300 -0.213 0.000 1.071 187 M CB 0.260 32.698 32.600 -0.269 0.000 1.763 187 M HN 0.028 nan 8.290 nan 0.000 0.452 188 P HA -0.216 nan 4.420 nan 0.000 0.217 188 P C 1.399 178.671 177.300 -0.047 0.000 1.162 188 P CA 2.263 65.346 63.100 -0.028 0.000 0.901 188 P CB -0.042 31.652 31.700 -0.010 0.000 0.793 189 S N -1.172 114.495 115.700 -0.055 0.000 2.374 189 S HA -0.165 4.305 4.470 -0.000 0.000 0.227 189 S C 1.997 176.552 174.600 -0.076 0.000 1.037 189 S CA 1.902 60.067 58.200 -0.058 0.000 1.024 189 S CB -1.842 61.324 63.200 -0.056 0.000 0.861 189 S HN -0.016 nan 8.310 nan 0.000 0.456 190 V N 1.948 121.802 119.914 -0.100 0.000 2.453 190 V HA -0.028 4.092 4.120 -0.000 0.000 0.247 190 V C 2.388 178.412 176.094 -0.116 0.000 1.048 190 V CA 1.294 63.524 62.300 -0.118 0.000 1.049 190 V CB -0.779 30.956 31.823 -0.147 0.000 0.672 190 V HN 0.456 nan 8.190 nan 0.000 0.457 191 I N 0.257 120.771 120.570 -0.094 0.000 2.179 191 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 191 I C 2.654 178.724 176.117 -0.078 0.000 1.088 191 I CA 2.067 63.322 61.300 -0.076 0.000 1.357 191 I CB -0.271 37.705 38.000 -0.041 0.000 1.051 191 I HN 0.453 nan 8.210 nan 0.000 0.409 192 E N 1.340 121.502 120.200 -0.063 0.000 2.049 192 E HA -0.343 4.007 4.350 -0.000 0.000 0.198 192 E C 2.163 178.719 176.600 -0.074 0.000 1.007 192 E CA 1.817 58.184 56.400 -0.055 0.000 0.809 192 E CB -0.002 29.674 29.700 -0.042 0.000 0.749 192 E HN 0.107 nan 8.360 nan 0.000 0.450 193 K N 0.265 120.612 120.400 -0.088 0.000 2.044 193 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 193 K C 2.083 178.582 176.600 -0.169 0.000 1.049 193 K CA 1.893 58.116 56.287 -0.107 0.000 0.927 193 K CB -0.295 32.140 32.500 -0.109 0.000 0.713 193 K HN 0.186 nan 8.250 nan 0.000 0.443 194 M N 0.893 120.359 119.600 -0.222 0.000 2.149 194 M HA -0.146 4.334 4.480 -0.000 0.000 0.261 194 M C 1.849 177.997 176.300 -0.254 0.000 1.064 194 M CA 1.662 56.754 55.300 -0.347 0.000 1.102 194 M CB -0.868 31.542 32.600 -0.316 0.000 1.369 194 M HN 0.282 nan 8.290 nan 0.000 0.408 195 E N -0.059 120.057 120.200 -0.139 0.000 2.077 195 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 195 E C 2.080 178.649 176.600 -0.053 0.000 0.989 195 E CA 1.321 57.675 56.400 -0.076 0.000 0.800 195 E CB -0.111 29.562 29.700 -0.045 0.000 0.746 195 E HN 0.513 nan 8.360 nan 0.000 0.452 196 A N 1.243 124.029 122.820 -0.056 0.000 1.873 196 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 196 A C 2.206 179.797 177.584 0.010 0.000 1.186 196 A CA 0.940 52.965 52.037 -0.020 0.000 0.616 196 A CB -0.618 18.372 19.000 -0.017 0.000 0.823 196 A HN 0.114 nan 8.150 nan 0.000 0.442 197 L N -0.804 120.395 121.223 -0.041 0.000 2.046 197 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 197 L C 2.945 179.939 176.870 0.208 0.000 1.077 197 L CA 1.933 56.805 54.840 0.053 0.000 0.747 197 L CB -0.549 41.271 42.059 -0.398 0.000 0.896 197 L HN 0.620 nan 8.230 nan 0.000 0.432 198 Q N 0.346 120.163 119.800 0.029 0.000 2.084 198 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 198 Q C 2.324 178.450 176.000 0.209 0.000 0.978 198 Q CA 1.652 57.588 55.803 0.222 0.000 0.844 198 Q CB 0.012 28.806 28.738 0.092 0.000 0.898 198 Q HN 0.277 nan 8.270 nan 0.000 0.426 199 R N -0.012 120.550 120.500 0.103 0.000 2.152 199 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 199 R C 1.957 178.283 176.300 0.043 0.000 1.117 199 R CA 1.576 57.714 56.100 0.064 0.000 0.981 199 R CB 0.131 30.447 30.300 0.027 0.000 0.870 199 R HN 0.087 nan 8.270 nan 0.000 0.451 200 K N -1.987 118.440 120.400 0.045 0.000 2.313 200 K HA 0.030 4.350 4.320 -0.000 0.000 0.197 200 K C 0.402 176.831 176.600 -0.285 0.000 1.061 200 K CA 0.585 56.780 56.287 -0.153 0.000 0.980 200 K CB 0.501 32.856 32.500 -0.242 0.000 0.888 200 K HN 0.149 nan 8.250 nan 0.000 0.502 201 Y N -0.581 119.877 120.300 0.264 0.000 2.527 201 Y HA 0.287 4.837 4.550 -0.000 0.000 0.247 201 Y C 0.754 176.893 175.900 0.400 0.000 1.138 201 Y CA -0.035 58.253 58.100 0.312 0.000 1.228 201 Y CB 1.445 40.080 38.460 0.292 0.000 1.252 201 Y HN 0.192 nan 8.280 nan 0.000 0.531 202 G N 0.525 109.626 108.800 0.501 0.000 2.593 202 G HA2 0.155 4.115 3.960 -0.000 0.000 0.237 202 G HA3 0.155 4.115 3.960 -0.000 0.000 0.237 202 G C 0.437 175.683 174.900 0.576 0.000 1.312 202 G CA -0.257 45.090 45.100 0.411 0.000 0.896 202 G HN 1.185 nan 8.290 nan 0.000 0.574 203 G N -1.634 107.365 108.800 0.332 0.000 2.806 203 G HA2 0.433 4.393 3.960 -0.000 0.000 0.236 203 G HA3 0.433 4.393 3.960 -0.000 0.000 0.236 203 G C 0.392 175.571 174.900 0.464 0.000 1.387 203 G CA 1.318 46.600 45.100 0.303 0.000 0.884 203 G HN 2.922 nan 8.290 nan 0.000 0.560 204 A N -1.579 121.507 122.820 0.444 0.000 2.533 204 A HA 0.841 5.161 4.320 -0.000 0.000 0.293 204 A C -0.537 177.304 177.584 0.429 0.000 1.228 204 A CA -0.424 51.843 52.037 0.383 0.000 0.689 204 A CB 0.932 20.066 19.000 0.223 0.000 1.303 204 A HN 1.462 nan 8.150 nan 0.000 0.444 205 L N 0.525 121.915 121.223 0.279 0.000 2.312 205 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 205 L C -0.833 176.184 176.870 0.245 0.000 1.070 205 L CA -0.726 54.269 54.840 0.258 0.000 0.805 205 L CB 1.475 43.629 42.059 0.159 0.000 1.174 205 L HN 0.418 nan 8.230 nan 0.000 0.434 206 V N 2.159 122.252 119.914 0.299 0.000 2.789 206 V HA 0.478 4.598 4.120 -0.000 0.000 0.311 206 V C -0.438 175.880 176.094 0.374 0.000 1.073 206 V CA -0.857 61.649 62.300 0.344 0.000 0.921 206 V CB 2.294 34.396 31.823 0.465 0.000 1.009 206 V HN 0.636 nan 8.190 nan 0.000 0.426 207 R N 2.887 123.528 120.500 0.235 0.000 2.229 207 R HA 0.336 4.676 4.340 -0.000 0.000 0.328 207 R C -0.288 175.956 176.300 -0.094 0.000 1.009 207 R CA -0.016 56.140 56.100 0.094 0.000 0.864 207 R CB 0.432 30.713 30.300 -0.032 0.000 1.085 207 R HN 0.833 nan 8.270 nan 0.000 0.453 208 N N 5.350 123.938 118.700 -0.187 0.000 2.444 208 N HA 0.226 4.966 4.740 -0.000 0.000 0.271 208 N C -1.656 173.395 175.510 -0.765 0.000 1.069 208 N CA -1.814 50.752 53.050 -0.806 0.000 0.965 208 N CB 1.139 39.223 38.487 -0.672 0.000 1.092 208 N HN 0.437 nan 8.380 nan 0.000 0.476 209 P HA -0.122 nan 4.420 nan 0.000 0.231 209 P C 0.562 177.566 177.300 -0.494 0.000 1.158 209 P CA 0.972 63.695 63.100 -0.629 0.000 0.763 209 P CB 0.226 31.591 31.700 -0.559 0.000 0.805 210 L N -1.432 119.469 121.223 -0.536 0.000 2.592 210 L HA 0.122 4.461 4.340 -0.000 0.000 0.227 210 L C 1.010 177.736 176.870 -0.238 0.000 1.127 210 L CA 0.060 54.688 54.840 -0.353 0.000 0.884 210 L CB -0.173 41.688 42.059 -0.329 0.000 1.065 210 L HN -0.169 nan 8.230 nan 0.000 0.457 211 S N 0.145 115.712 115.700 -0.222 0.000 2.564 211 S HA 0.289 4.759 4.470 -0.000 0.000 0.278 211 S C 0.315 174.822 174.600 -0.154 0.000 1.333 211 S CA -0.519 57.615 58.200 -0.110 0.000 1.048 211 S CB 0.807 63.976 63.200 -0.052 0.000 0.900 211 S HN 0.112 nan 8.310 nan 0.000 0.505 212 R N 2.191 122.622 120.500 -0.115 0.000 2.615 212 R HA 0.261 4.601 4.340 -0.000 0.000 0.270 212 R C 1.231 177.411 176.300 -0.200 0.000 1.081 212 R CA -0.368 55.632 56.100 -0.166 0.000 1.154 212 R CB 0.068 30.297 30.300 -0.118 0.000 1.063 212 R HN 0.482 nan 8.270 nan 0.000 0.519 213 N N -0.127 118.366 118.700 -0.345 0.000 2.520 213 N HA -0.113 4.627 4.740 -0.000 0.000 0.185 213 N C 0.682 176.127 175.510 -0.109 0.000 1.068 213 N CA 1.138 53.923 53.050 -0.441 0.000 0.911 213 N CB -0.064 37.781 38.487 -1.069 0.000 0.961 213 N HN 0.583 nan 8.380 nan 0.000 0.446 214 S N -1.436 114.214 115.700 -0.084 0.000 2.607 214 S HA 0.017 4.487 4.470 -0.000 0.000 0.224 214 S C 0.894 175.747 174.600 0.421 0.000 0.969 214 S CA -0.014 58.277 58.200 0.152 0.000 0.927 214 S CB 0.049 63.219 63.200 -0.050 0.000 0.772 214 S HN 0.164 nan 8.310 nan 0.000 0.533 215 T N 0.079 114.813 114.554 0.299 0.000 2.900 215 T HA 0.311 4.661 4.350 -0.000 0.000 0.295 215 T C -0.531 174.217 174.700 0.079 0.000 1.044 215 T CA -0.712 61.573 62.100 0.308 0.000 0.995 215 T CB 1.448 70.429 68.868 0.188 0.000 1.072 215 T HN 0.279 nan 8.240 nan 0.000 0.473 216 H N 2.949 122.012 119.070 -0.011 0.000 2.519 216 H HA 0.241 4.797 4.556 -0.000 0.000 0.289 216 H C 0.528 175.831 175.328 -0.043 0.000 1.040 216 H CA -0.085 55.816 56.048 -0.244 0.000 1.165 216 H CB 0.246 29.854 29.762 -0.255 0.000 1.462 216 H HN 0.796 nan 8.280 nan 0.000 0.555 217 E N 1.000 121.268 120.200 0.114 0.000 2.452 217 E HA 0.116 4.466 4.350 -0.000 0.000 0.261 217 E C -0.617 176.029 176.600 0.077 0.000 0.987 217 E CA 0.248 56.690 56.400 0.071 0.000 0.926 217 E CB 0.920 30.643 29.700 0.037 0.000 0.934 217 E HN 0.226 nan 8.360 nan 0.000 0.452 218 M N 2.234 121.863 119.600 0.048 0.000 2.550 218 M HA 0.352 4.832 4.480 -0.000 0.000 0.292 218 M C -1.592 174.748 176.300 0.067 0.000 1.221 218 M CA -0.908 54.489 55.300 0.163 0.000 0.873 218 M CB 2.185 34.883 32.600 0.163 0.000 1.727 218 M HN 0.514 nan 8.290 nan 0.000 0.459 219 Y N 0.048 120.477 120.300 0.215 0.000 2.377 219 Y HA 0.318 4.868 4.550 -0.000 0.000 0.339 219 Y C -0.790 175.222 175.900 0.186 0.000 1.011 219 Y CA -0.375 57.819 58.100 0.157 0.000 1.093 219 Y CB 1.207 39.653 38.460 -0.023 0.000 1.201 219 Y HN 0.601 nan 8.280 nan 0.000 0.455 220 W N 6.554 127.928 121.300 0.123 0.000 2.481 220 W HA 0.518 5.178 4.660 -0.000 0.000 0.320 220 W C -1.036 175.630 176.519 0.245 0.000 1.209 220 W CA -1.393 56.045 57.345 0.156 0.000 1.400 220 W CB 0.062 29.577 29.460 0.092 0.000 1.361 220 W HN 0.260 nan 8.180 nan 0.000 0.456 221 V N 4.395 124.427 119.914 0.197 0.000 2.459 221 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 221 V C 1.092 176.993 176.094 -0.323 0.000 1.029 221 V CA -0.131 62.083 62.300 -0.143 0.000 0.874 221 V CB 1.151 32.844 31.823 -0.217 0.000 0.985 221 V HN 0.600 nan 8.190 nan 0.000 0.438 222 S N 2.672 117.770 115.700 -1.002 0.000 2.382 222 S HA -0.168 4.302 4.470 -0.000 0.000 0.228 222 S C 0.979 175.312 174.600 -0.445 0.000 1.027 222 S CA 1.585 59.081 58.200 -1.173 0.000 0.991 222 S CB -0.941 61.151 63.200 -1.846 0.000 0.823 222 S HN 0.891 nan 8.310 nan 0.000 0.469 223 N N 2.001 120.504 118.700 -0.327 0.000 2.389 223 N HA 0.515 5.255 4.740 -0.000 0.000 0.237 223 N C -0.211 175.253 175.510 -0.077 0.000 1.148 223 N CA -0.025 52.923 53.050 -0.170 0.000 0.854 223 N CB 0.383 38.774 38.487 -0.160 0.000 1.115 223 N HN 0.520 nan 8.380 nan 0.000 0.492 224 A N 0.634 123.435 122.820 -0.031 0.000 2.386 224 A HA 0.767 5.087 4.320 -0.000 0.000 0.308 224 A C -0.245 177.388 177.584 0.081 0.000 1.128 224 A CA -0.598 51.464 52.037 0.042 0.000 0.789 224 A CB 1.325 20.378 19.000 0.089 0.000 1.325 224 A HN 0.160 nan 8.150 nan 0.000 0.437 225 S N -0.838 114.913 115.700 0.086 0.000 2.599 225 S HA 0.947 5.417 4.470 -0.000 0.000 0.287 225 S C -0.303 174.355 174.600 0.098 0.000 1.105 225 S CA -0.259 57.996 58.200 0.092 0.000 0.899 225 S CB 1.659 64.897 63.200 0.063 0.000 1.100 225 S HN 2.595 nan 8.310 nan 0.000 0.482 226 G N 0.979 109.837 108.800 0.096 0.000 2.277 226 G HA2 0.216 4.176 3.960 -0.000 0.000 0.272 226 G HA3 0.216 4.176 3.960 -0.000 0.000 0.272 226 G C -1.320 173.629 174.900 0.081 0.000 1.692 226 G CA -1.110 44.041 45.100 0.086 0.000 0.926 226 G HN 0.956 nan 8.290 nan 0.000 0.720 227 N N 1.181 119.919 118.700 0.063 0.000 2.447 227 N HA 0.212 4.952 4.740 -0.000 0.000 0.263 227 N C 1.807 177.347 175.510 0.050 0.000 1.226 227 N CA 0.001 53.081 53.050 0.051 0.000 0.906 227 N CB 0.409 38.920 38.487 0.042 0.000 1.060 227 N HN 0.435 nan 8.380 nan 0.000 0.468 228 I N 3.041 123.633 120.570 0.036 0.000 2.099 228 I HA -0.342 3.828 4.170 -0.000 0.000 0.239 228 I C 1.896 178.031 176.117 0.030 0.000 1.066 228 I CA 1.102 62.417 61.300 0.024 0.000 1.324 228 I CB -0.251 37.740 38.000 -0.015 0.000 1.037 228 I HN 0.473 nan 8.210 nan 0.000 0.401 229 V N -0.042 119.886 119.914 0.024 0.000 2.324 229 V HA -0.349 3.771 4.120 -0.000 0.000 0.250 229 V C 2.590 178.710 176.094 0.043 0.000 1.060 229 V CA 2.343 64.662 62.300 0.031 0.000 1.042 229 V CB -0.685 31.153 31.823 0.025 0.000 0.650 229 V HN 0.479 nan 8.190 nan 0.000 0.450 230 S N -0.819 114.907 115.700 0.042 0.000 2.383 230 S HA -0.189 4.281 4.470 -0.000 0.000 0.227 230 S C 2.237 176.870 174.600 0.055 0.000 1.026 230 S CA 1.841 60.068 58.200 0.045 0.000 0.981 230 S CB -0.255 62.971 63.200 0.042 0.000 0.818 230 S HN 0.643 nan 8.310 nan 0.000 0.472 231 S N 0.914 116.652 115.700 0.063 0.000 2.365 231 S HA -0.120 4.350 4.470 -0.000 0.000 0.221 231 S C 1.950 176.602 174.600 0.086 0.000 1.037 231 S CA 1.748 59.994 58.200 0.077 0.000 1.060 231 S CB -0.771 62.482 63.200 0.089 0.000 0.974 231 S HN 0.461 nan 8.310 nan 0.000 0.427 232 V N 3.142 123.117 119.914 0.102 0.000 2.255 232 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 232 V C 2.227 178.410 176.094 0.150 0.000 1.051 232 V CA 1.800 64.197 62.300 0.162 0.000 1.018 232 V CB -0.984 30.921 31.823 0.136 0.000 0.641 232 V HN 0.395 nan 8.190 nan 0.000 0.445 233 N N -0.174 118.582 118.700 0.094 0.000 2.069 233 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 233 N C 1.831 177.370 175.510 0.048 0.000 1.031 233 N CA 2.005 55.098 53.050 0.071 0.000 0.852 233 N CB -0.470 38.049 38.487 0.054 0.000 1.018 233 N HN 0.501 nan 8.380 nan 0.000 0.423 234 M N 0.214 119.837 119.600 0.039 0.000 2.144 234 M HA -0.164 4.316 4.480 -0.000 0.000 0.260 234 M C 1.222 177.510 176.300 -0.020 0.000 1.067 234 M CA 1.418 56.728 55.300 0.016 0.000 1.095 234 M CB 0.108 32.723 32.600 0.025 0.000 1.365 234 M HN 0.011 nan 8.290 nan 0.000 0.406 235 I N -0.697 119.852 120.570 -0.035 0.000 2.584 235 I HA -0.122 4.048 4.170 -0.000 0.000 0.255 235 I C 2.335 178.294 176.117 -0.263 0.000 1.145 235 I CA 0.906 62.104 61.300 -0.169 0.000 1.462 235 I CB -1.353 36.511 38.000 -0.227 0.000 1.102 235 I HN 0.251 nan 8.210 nan 0.000 0.433 236 S N 0.800 116.468 115.700 -0.053 0.000 2.368 236 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 236 S C 2.092 176.662 174.600 -0.050 0.000 1.030 236 S CA 1.120 59.312 58.200 -0.013 0.000 0.999 236 S CB -0.137 63.129 63.200 0.109 0.000 0.844 236 S HN 0.394 nan 8.310 nan 0.000 0.459 237 R N 0.544 121.035 120.500 -0.014 0.000 2.075 237 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 237 R C 2.503 178.793 176.300 -0.018 0.000 1.126 237 R CA 1.317 57.424 56.100 0.012 0.000 0.963 237 R CB -0.366 29.945 30.300 0.017 0.000 0.858 237 R HN 0.423 nan 8.270 nan 0.000 0.435 238 M N 0.943 120.497 119.600 -0.076 0.000 2.065 238 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 238 M C 2.008 178.233 176.300 -0.125 0.000 1.071 238 M CA 1.799 57.040 55.300 -0.098 0.000 1.109 238 M CB -0.111 32.406 32.600 -0.140 0.000 1.313 238 M HN 0.127 nan 8.290 nan 0.000 0.408 239 L N 0.042 121.124 121.223 -0.235 0.000 2.079 239 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 239 L C 2.407 179.215 176.870 -0.104 0.000 1.081 239 L CA 1.293 55.976 54.840 -0.261 0.000 0.752 239 L CB -0.753 40.878 42.059 -0.713 0.000 0.896 239 L HN 0.425 nan 8.230 nan 0.000 0.433 240 I N -0.149 120.467 120.570 0.077 0.000 2.252 240 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 240 I C 2.207 178.467 176.117 0.239 0.000 1.102 240 I CA 0.912 62.414 61.300 0.337 0.000 1.385 240 I CB -0.322 37.877 38.000 0.333 0.000 1.064 240 I HN 0.342 nan 8.210 nan 0.000 0.414 241 N N 1.140 119.906 118.700 0.109 0.000 2.166 241 N HA -0.160 4.579 4.740 -0.000 0.000 0.186 241 N C 1.802 177.367 175.510 0.092 0.000 1.019 241 N CA 1.169 54.275 53.050 0.093 0.000 0.856 241 N CB -0.362 38.152 38.487 0.044 0.000 0.993 241 N HN 0.353 nan 8.380 nan 0.000 0.426 242 R N -0.351 120.177 120.500 0.046 0.000 2.241 242 R HA -0.012 4.328 4.340 -0.000 0.000 0.224 242 R C 1.519 177.940 176.300 0.203 0.000 1.101 242 R CA 0.480 56.626 56.100 0.077 0.000 0.995 242 R CB -0.256 30.043 30.300 -0.003 0.000 0.870 242 R HN 0.167 nan 8.270 nan 0.000 0.463 243 F N 0.509 120.586 119.950 0.211 0.000 2.186 243 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 243 F C 2.768 178.589 175.800 0.036 0.000 1.090 243 F CA 1.687 59.693 58.000 0.010 0.000 1.307 243 F CB -0.911 38.008 39.000 -0.135 0.000 1.019 243 F HN 0.077 nan 8.300 nan 0.000 0.489 244 T N -2.000 112.698 114.554 0.239 0.000 3.098 244 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 244 T C 0.889 175.659 174.700 0.116 0.000 1.145 244 T CA 0.192 62.378 62.100 0.144 0.000 1.092 244 T CB -0.621 68.315 68.868 0.113 0.000 0.908 244 T HN 0.018 nan 8.240 nan 0.000 0.526 245 M N 1.690 121.366 119.600 0.127 0.000 2.238 245 M HA 0.412 4.891 4.480 -0.000 0.000 0.347 245 M C -0.066 176.284 176.300 0.085 0.000 1.173 245 M CA -0.075 55.284 55.300 0.098 0.000 1.147 245 M CB 0.599 33.248 32.600 0.082 0.000 1.547 245 M HN -0.033 nan 8.290 nan 0.000 0.455 246 R N 1.855 122.413 120.500 0.096 0.000 2.513 246 R HA 0.336 4.676 4.340 -0.000 0.000 0.301 246 R C -1.306 175.121 176.300 0.211 0.000 0.968 246 R CA -0.544 55.610 56.100 0.090 0.000 0.872 246 R CB 0.644 31.060 30.300 0.193 0.000 1.177 246 R HN 0.599 nan 8.270 nan 0.000 0.444 247 Y N 0.434 120.758 120.300 0.041 0.000 3.305 247 Y HA -0.314 4.236 4.550 -0.000 0.000 0.212 247 Y C -0.183 175.733 175.900 0.027 0.000 1.248 247 Y CA 0.689 58.808 58.100 0.032 0.000 1.359 247 Y CB -1.074 37.402 38.460 0.027 0.000 1.407 247 Y HN 0.228 nan 8.280 nan 0.000 0.572 248 K N 0.832 121.297 120.400 0.109 0.000 2.259 248 K HA 0.614 4.934 4.320 -0.000 0.000 0.252 248 K C 0.254 176.876 176.600 0.037 0.000 0.936 248 K CA -0.891 55.439 56.287 0.072 0.000 0.810 248 K CB 2.242 34.772 32.500 0.050 0.000 1.143 248 K HN -0.034 nan 8.250 nan 0.000 0.427 249 K N 0.302 120.724 120.400 0.037 0.000 2.246 249 K HA 0.660 4.980 4.320 -0.000 0.000 0.239 249 K C -0.336 176.266 176.600 0.003 0.000 1.089 249 K CA -1.014 55.290 56.287 0.028 0.000 0.892 249 K CB 1.290 33.832 32.500 0.070 0.000 1.334 249 K HN 0.656 nan 8.250 nan 0.000 0.507 250 A N 0.554 123.375 122.820 0.003 0.000 2.271 250 A HA 0.481 4.801 4.320 -0.000 0.000 0.288 250 A C -0.367 177.217 177.584 -0.000 0.000 1.094 250 A CA -0.078 51.917 52.037 -0.069 0.000 0.828 250 A CB 0.256 19.135 19.000 -0.203 0.000 1.091 250 A HN 0.476 nan 8.150 nan 0.000 0.493 251 T N 1.410 115.927 114.554 -0.062 0.000 2.767 251 T HA 0.492 4.842 4.350 -0.000 0.000 0.284 251 T C -0.926 173.752 174.700 -0.038 0.000 0.973 251 T CA 0.373 62.481 62.100 0.014 0.000 0.996 251 T CB 0.079 68.941 68.868 -0.010 0.000 0.927 251 T HN 0.381 nan 8.240 nan 0.000 0.456 252 Y N 2.277 122.563 120.300 -0.023 0.000 2.354 252 Y HA 0.480 5.030 4.550 -0.000 0.000 0.322 252 Y C 0.948 176.839 175.900 -0.015 0.000 1.253 252 Y CA -0.764 57.324 58.100 -0.021 0.000 1.272 252 Y CB 1.043 39.494 38.460 -0.015 0.000 1.255 252 Y HN 0.646 nan 8.280 nan 0.000 0.500 253 E N 1.155 121.432 120.200 0.129 0.000 2.390 253 E HA 0.507 4.856 4.350 -0.000 0.000 0.277 253 E C -3.214 173.438 176.600 0.087 0.000 0.939 253 E CA -2.681 53.766 56.400 0.079 0.000 0.769 253 E CB 2.272 31.988 29.700 0.026 0.000 1.251 253 E HN 0.162 nan 8.360 nan 0.000 0.450 254 P HA 0.016 nan 4.420 nan 0.000 0.266 254 P C -0.597 176.737 177.300 0.057 0.000 1.195 254 P CA 0.061 63.198 63.100 0.062 0.000 0.768 254 P CB 0.487 32.214 31.700 0.044 0.000 0.838 255 D N 1.310 121.749 120.400 0.066 0.000 2.372 255 D HA 0.053 4.693 4.640 -0.000 0.000 0.243 255 D C -0.551 175.791 176.300 0.070 0.000 1.297 255 D CA -0.136 53.904 54.000 0.067 0.000 0.958 255 D CB 0.583 41.434 40.800 0.084 0.000 1.114 255 D HN -0.012 nan 8.370 nan 0.000 0.496 256 V N 0.764 120.727 119.914 0.083 0.000 2.644 256 V HA 0.259 4.379 4.120 -0.000 0.000 0.295 256 V C -0.723 175.452 176.094 0.134 0.000 1.053 256 V CA -0.528 61.834 62.300 0.103 0.000 0.987 256 V CB 1.750 33.641 31.823 0.114 0.000 1.006 256 V HN 0.550 nan 8.190 nan 0.000 0.472 257 D N 4.525 125.005 120.400 0.133 0.000 2.329 257 D HA 0.274 4.914 4.640 -0.000 0.000 0.232 257 D C 0.452 176.862 176.300 0.183 0.000 1.088 257 D CA -0.097 53.992 54.000 0.148 0.000 0.835 257 D CB 1.420 42.282 40.800 0.104 0.000 1.078 257 D HN 0.530 nan 8.370 nan 0.000 0.495 258 L N 3.326 124.663 121.223 0.191 0.000 2.629 258 L HA 0.296 4.636 4.340 -0.000 0.000 0.230 258 L C 1.461 178.426 176.870 0.159 0.000 1.151 258 L CA 0.060 55.013 54.840 0.189 0.000 0.924 258 L CB -0.659 41.514 42.059 0.189 0.000 1.137 258 L HN 0.676 nan 8.230 nan 0.000 0.457 259 G N 0.755 109.631 108.800 0.128 0.000 2.698 259 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.233 259 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.233 259 G C -0.272 174.528 174.900 -0.167 0.000 1.352 259 G CA -0.224 44.884 45.100 0.013 0.000 0.879 259 G HN 0.478 nan 8.290 nan 0.000 0.567 260 S N -1.617 114.023 115.700 -0.099 0.000 2.656 260 S HA 1.020 5.490 4.470 -0.000 0.000 0.273 260 S C 0.385 175.087 174.600 0.169 0.000 1.168 260 S CA 0.503 58.658 58.200 -0.075 0.000 0.817 260 S CB 1.458 64.504 63.200 -0.257 0.000 1.146 260 S HN 3.234 nan 8.310 nan 0.000 0.475 261 G N 0.432 109.387 108.800 0.258 0.000 2.663 261 G HA2 0.347 4.306 3.960 -0.000 0.000 0.686 261 G HA3 0.347 4.306 3.960 -0.000 0.000 0.686 261 G C -0.311 174.789 174.900 0.333 0.000 1.246 261 G CA -0.231 45.065 45.100 0.327 0.000 0.795 261 G HN 1.974 nan 8.290 nan 0.000 0.627 262 T N -1.387 113.251 114.554 0.139 0.000 2.936 262 T HA 0.847 5.197 4.350 -0.000 0.000 0.282 262 T C 0.275 174.872 174.700 -0.172 0.000 1.003 262 T CA -0.644 61.327 62.100 -0.215 0.000 1.005 262 T CB 1.911 70.624 68.868 -0.259 0.000 1.097 262 T HN 0.797 nan 8.240 nan 0.000 0.532 263 R N 1.560 121.875 120.500 -0.309 0.000 2.621 263 R HA 0.462 4.801 4.340 -0.000 0.000 0.292 263 R C -0.122 176.075 176.300 -0.172 0.000 0.969 263 R CA -0.943 55.017 56.100 -0.233 0.000 0.887 263 R CB 1.454 31.530 30.300 -0.373 0.000 1.180 263 R HN 0.868 nan 8.270 nan 0.000 0.450 264 N N 0.000 118.644 118.700 -0.094 0.000 1.763 264 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 264 N CA 0.000 53.005 53.050 -0.076 0.000 0.885 264 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 264 N HN 0.000 nan 8.380 nan 0.000 0.667