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 2p3l_1_A DATA FIRST_RESID 8 DATA SEQUENCE TLGEKWKSRL NALGKSEFQI YKKSGIQEVD RTLAKEGIKR GETDHHAVSR DATA SEQUENCE GSAKLRWFVE RNLVTPEGKV VDLGCGRGGW SYYCGGLKNV REVKGLTKGG DATA SEQUENCE PGHEEPIPMS TYGWNLVRLQ SGVDVFFIPP ERCDTLLCDI GESSPNPTVE DATA SEQUENCE AGRTLRVLNL VENWLSNNTQ FCVKVLNPYM SSVIEKMEAL QRKHGGALVR DATA SEQUENCE NPLSRNSTHE MYWVSNASGN IVSSVNMISR MLINRFTMRH 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 0.000 174.736 174.700 0.061 0.000 1.109 8 T CA 0.000 62.148 62.100 0.080 0.000 1.349 8 T CB 0.000 68.947 68.868 0.131 0.000 0.612 9 L N 1.546 122.797 121.223 0.047 0.000 2.043 9 L HA -0.010 4.329 4.340 -0.001 0.000 0.212 9 L C 2.809 179.683 176.870 0.008 0.000 1.075 9 L CA 2.398 57.263 54.840 0.043 0.000 0.752 9 L CB -0.787 41.301 42.059 0.047 0.000 0.891 9 L HN 1.043 nan 8.230 nan 0.000 0.432 10 G N -1.042 107.665 108.800 -0.154 0.000 2.422 10 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 10 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 10 G C 1.376 175.998 174.900 -0.463 0.000 1.146 10 G CA 0.598 45.315 45.100 -0.639 0.000 0.769 10 G HN 0.417 nan 8.290 nan 0.000 0.547 11 E N 0.012 120.140 120.200 -0.120 0.000 2.077 11 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 11 E C 2.337 178.977 176.600 0.066 0.000 0.989 11 E CA 1.108 57.570 56.400 0.103 0.000 0.800 11 E CB -0.074 29.720 29.700 0.157 0.000 0.746 11 E HN 0.503 nan 8.360 nan 0.000 0.452 12 K N 0.364 120.804 120.400 0.067 0.000 2.026 12 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 12 K C 1.997 178.666 176.600 0.115 0.000 1.048 12 K CA 1.482 57.811 56.287 0.070 0.000 0.929 12 K CB -0.274 32.273 32.500 0.077 0.000 0.713 12 K HN 0.191 nan 8.250 nan 0.000 0.439 13 W N 2.334 123.644 121.300 0.015 0.000 2.333 13 W HA -0.259 4.400 4.660 -0.002 0.000 0.316 13 W C 2.060 178.670 176.519 0.153 0.000 1.215 13 W CA 2.312 59.739 57.345 0.137 0.000 1.278 13 W CB -0.332 29.169 29.460 0.069 0.000 1.154 13 W HN 0.050 nan 8.180 nan 0.000 0.486 14 K N 0.692 120.980 120.400 -0.186 0.000 2.103 14 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 14 K C 2.389 178.808 176.600 -0.301 0.000 1.048 14 K CA 2.222 58.237 56.287 -0.453 0.000 0.930 14 K CB -1.015 31.505 32.500 0.034 0.000 0.716 14 K HN 0.193 nan 8.250 nan 0.000 0.444 15 S N -0.193 115.413 115.700 -0.157 0.000 2.368 15 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 15 S C 2.184 176.662 174.600 -0.203 0.000 1.029 15 S CA 1.360 59.480 58.200 -0.132 0.000 0.988 15 S CB -0.326 62.831 63.200 -0.071 0.000 0.838 15 S HN 0.455 nan 8.310 nan 0.000 0.462 16 R N -0.098 120.247 120.500 -0.258 0.000 2.092 16 R HA 0.019 4.358 4.340 -0.001 0.000 0.231 16 R C 2.367 178.359 176.300 -0.513 0.000 1.119 16 R CA 1.329 57.176 56.100 -0.422 0.000 0.970 16 R CB -0.424 29.554 30.300 -0.536 0.000 0.864 16 R HN 0.503 nan 8.270 nan 0.000 0.440 17 L N 1.123 122.106 121.223 -0.399 0.000 2.046 17 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 17 L C 1.353 178.133 176.870 -0.150 0.000 1.077 17 L CA 1.818 56.525 54.840 -0.221 0.000 0.747 17 L CB -0.468 41.349 42.059 -0.403 0.000 0.896 17 L HN 0.161 nan 8.230 nan 0.000 0.432 18 N N 0.099 118.680 118.700 -0.200 0.000 2.381 18 N HA -0.053 4.686 4.740 -0.001 0.000 0.182 18 N C 1.604 177.029 175.510 -0.142 0.000 1.025 18 N CA 1.151 54.107 53.050 -0.157 0.000 0.888 18 N CB -0.184 38.221 38.487 -0.137 0.000 0.965 18 N HN 0.558 nan 8.380 nan 0.000 0.438 19 A N 0.015 122.737 122.820 -0.164 0.000 2.218 19 A HA 0.112 4.432 4.320 -0.001 0.000 0.209 19 A C 0.658 178.165 177.584 -0.128 0.000 1.168 19 A CA -0.127 51.822 52.037 -0.147 0.000 0.804 19 A CB -0.002 18.896 19.000 -0.171 0.000 0.834 19 A HN 0.053 nan 8.150 nan 0.000 0.482 20 L N 0.512 121.668 121.223 -0.113 0.000 2.456 20 L HA 0.372 4.712 4.340 -0.001 0.000 0.272 20 L C 1.296 178.163 176.870 -0.004 0.000 1.189 20 L CA 0.344 55.157 54.840 -0.044 0.000 0.846 20 L CB 0.230 42.331 42.059 0.069 0.000 1.111 20 L HN 0.262 nan 8.230 nan 0.000 0.475 21 G N 2.028 110.834 108.800 0.009 0.000 2.636 21 G HA2 0.091 4.050 3.960 -0.001 0.000 0.246 21 G HA3 0.091 4.050 3.960 -0.001 0.000 0.246 21 G C 0.828 175.777 174.900 0.080 0.000 1.216 21 G CA -0.284 44.829 45.100 0.022 0.000 0.854 21 G HN 0.806 nan 8.290 nan 0.000 0.572 22 K N -0.127 120.311 120.400 0.062 0.000 2.044 22 K HA -0.132 4.187 4.320 -0.001 0.000 0.210 22 K C 2.673 179.374 176.600 0.169 0.000 1.049 22 K CA 1.878 58.227 56.287 0.103 0.000 0.927 22 K CB -0.234 32.300 32.500 0.056 0.000 0.713 22 K HN 0.388 nan 8.250 nan 0.000 0.443 23 S N 0.384 116.150 115.700 0.111 0.000 2.371 23 S HA -0.120 4.350 4.470 -0.001 0.000 0.224 23 S C 1.718 176.382 174.600 0.107 0.000 1.029 23 S CA 1.091 59.350 58.200 0.099 0.000 0.978 23 S CB -0.136 63.101 63.200 0.061 0.000 0.833 23 S HN 0.372 nan 8.310 nan 0.000 0.466 24 E N -0.066 120.199 120.200 0.108 0.000 2.085 24 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 24 E C 1.756 178.470 176.600 0.189 0.000 0.994 24 E CA 1.128 57.596 56.400 0.112 0.000 0.801 24 E CB -0.147 29.599 29.700 0.076 0.000 0.743 24 E HN 0.551 nan 8.360 nan 0.000 0.453 25 F N 1.314 121.324 119.950 0.101 0.000 2.102 25 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 25 F C 2.313 178.216 175.800 0.171 0.000 1.105 25 F CA 1.344 59.440 58.000 0.160 0.000 1.239 25 F CB -0.143 38.917 39.000 0.100 0.000 0.991 25 F HN -0.031 nan 8.300 nan 0.000 0.474 26 Q N 0.727 120.553 119.800 0.044 0.000 2.135 26 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 26 Q C 2.460 178.402 176.000 -0.097 0.000 0.981 26 Q CA 1.994 57.758 55.803 -0.065 0.000 0.856 26 Q CB -0.608 28.185 28.738 0.091 0.000 0.902 26 Q HN 0.566 nan 8.270 nan 0.000 0.425 27 I N -0.594 119.967 120.570 -0.014 0.000 2.163 27 I HA -0.303 3.866 4.170 -0.001 0.000 0.240 27 I C 2.279 178.385 176.117 -0.018 0.000 1.081 27 I CA 1.208 62.506 61.300 -0.003 0.000 1.353 27 I CB -0.412 37.605 38.000 0.029 0.000 1.054 27 I HN 0.157 nan 8.210 nan 0.000 0.407 28 Y N 1.887 122.128 120.300 -0.098 0.000 2.165 28 Y HA -0.370 4.179 4.550 -0.002 0.000 0.286 28 Y C 2.616 178.412 175.900 -0.173 0.000 1.155 28 Y CA 2.014 60.062 58.100 -0.087 0.000 1.164 28 Y CB -0.145 38.329 38.460 0.024 0.000 0.978 28 Y HN -0.001 nan 8.280 nan 0.000 0.513 29 K N 0.120 120.251 120.400 -0.449 0.000 2.127 29 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 29 K C 1.256 177.624 176.600 -0.388 0.000 1.047 29 K CA 1.855 57.837 56.287 -0.509 0.000 0.927 29 K CB 0.036 32.222 32.500 -0.523 0.000 0.716 29 K HN 0.165 nan 8.250 nan 0.000 0.450 30 K N 0.028 120.255 120.400 -0.289 0.000 2.358 30 K HA 0.146 4.465 4.320 -0.001 0.000 0.200 30 K C -0.115 176.372 176.600 -0.189 0.000 1.030 30 K CA 0.063 56.227 56.287 -0.205 0.000 1.097 30 K CB 1.189 33.618 32.500 -0.118 0.000 0.862 30 K HN -0.080 nan 8.250 nan 0.000 0.534 31 S N 1.043 116.610 115.700 -0.222 0.000 2.466 31 S HA 0.293 4.762 4.470 -0.001 0.000 0.286 31 S C 1.106 175.613 174.600 -0.154 0.000 1.221 31 S CA 0.547 58.661 58.200 -0.144 0.000 1.091 31 S CB 0.300 63.444 63.200 -0.093 0.000 0.956 31 S HN 0.568 nan 8.310 nan 0.000 0.501 32 G N 2.887 111.624 108.800 -0.105 0.000 2.153 32 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.252 32 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.252 32 G C 0.181 175.001 174.900 -0.133 0.000 0.994 32 G CA 0.483 45.525 45.100 -0.097 0.000 0.698 32 G HN 0.847 nan 8.290 nan 0.000 0.521 33 I N -2.917 117.553 120.570 -0.166 0.000 3.110 33 I HA 0.729 4.898 4.170 -0.001 0.000 0.314 33 I C 0.278 176.277 176.117 -0.197 0.000 1.020 33 I CA -1.200 59.982 61.300 -0.197 0.000 1.169 33 I CB 0.753 38.618 38.000 -0.225 0.000 1.437 33 I HN 0.080 nan 8.210 nan 0.000 0.595 34 Q N 1.896 121.560 119.800 -0.227 0.000 2.230 34 Q HA 0.443 4.782 4.340 -0.001 0.000 0.253 34 Q C -1.036 174.773 176.000 -0.318 0.000 0.919 34 Q CA -0.612 55.044 55.803 -0.245 0.000 0.908 34 Q CB 1.792 30.400 28.738 -0.218 0.000 1.245 34 Q HN 0.537 nan 8.270 nan 0.000 0.437 35 E N 0.995 120.923 120.200 -0.454 0.000 2.369 35 E HA 0.434 4.784 4.350 -0.001 0.000 0.270 35 E C -1.184 175.132 176.600 -0.473 0.000 0.909 35 E CA -0.748 55.284 56.400 -0.614 0.000 0.775 35 E CB 2.464 31.413 29.700 -1.251 0.000 1.270 35 E HN 0.273 nan 8.360 nan 0.000 0.445 36 V N 1.285 121.044 119.914 -0.259 0.000 2.472 36 V HA 0.102 4.221 4.120 -0.001 0.000 0.290 36 V C 0.003 176.190 176.094 0.155 0.000 1.037 36 V CA -0.786 61.489 62.300 -0.042 0.000 0.908 36 V CB 1.498 33.318 31.823 -0.006 0.000 0.985 36 V HN 0.550 nan 8.190 nan 0.000 0.454 37 D N 3.760 124.318 120.400 0.263 0.000 2.348 37 D HA 0.144 4.783 4.640 -0.001 0.000 0.259 37 D C 0.950 177.327 176.300 0.128 0.000 1.296 37 D CA 0.196 54.353 54.000 0.262 0.000 0.931 37 D CB 0.504 41.406 40.800 0.170 0.000 1.067 37 D HN 0.411 nan 8.370 nan 0.000 0.503 38 R N 2.269 122.838 120.500 0.115 0.000 2.373 38 R HA 0.053 4.392 4.340 -0.001 0.000 0.221 38 R C 1.499 177.810 176.300 0.018 0.000 0.893 38 R CA 0.113 56.250 56.100 0.061 0.000 1.049 38 R CB 0.206 30.546 30.300 0.066 0.000 1.119 38 R HN 0.411 nan 8.270 nan 0.000 0.535 39 T N 2.363 116.926 114.554 0.015 0.000 2.597 39 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 39 T C 1.952 176.630 174.700 -0.037 0.000 1.053 39 T CA 1.371 63.463 62.100 -0.013 0.000 1.165 39 T CB -0.260 68.595 68.868 -0.022 0.000 0.863 39 T HN 0.140 nan 8.240 nan 0.000 0.427 40 L N 0.670 121.872 121.223 -0.035 0.000 2.131 40 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 40 L C 3.045 179.830 176.870 -0.142 0.000 1.092 40 L CA 1.105 55.915 54.840 -0.050 0.000 0.759 40 L CB -0.728 41.325 42.059 -0.010 0.000 0.903 40 L HN 0.275 nan 8.230 nan 0.000 0.435 41 A N 0.259 122.981 122.820 -0.164 0.000 1.930 41 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 41 A C 2.338 179.673 177.584 -0.416 0.000 1.175 41 A CA 1.384 53.176 52.037 -0.407 0.000 0.627 41 A CB -0.217 18.713 19.000 -0.117 0.000 0.815 41 A HN 0.308 nan 8.150 nan 0.000 0.443 42 K N -0.488 119.803 120.400 -0.182 0.000 2.025 42 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 42 K C 1.958 178.489 176.600 -0.115 0.000 1.049 42 K CA 1.199 57.417 56.287 -0.115 0.000 0.933 42 K CB -0.122 32.350 32.500 -0.048 0.000 0.714 42 K HN 0.248 nan 8.250 nan 0.000 0.438 43 E N 0.402 120.539 120.200 -0.105 0.000 2.085 43 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 43 E C 2.138 178.692 176.600 -0.077 0.000 0.994 43 E CA 1.426 57.783 56.400 -0.072 0.000 0.801 43 E CB -0.533 29.137 29.700 -0.048 0.000 0.743 43 E HN 0.463 nan 8.360 nan 0.000 0.453 44 G N 0.898 109.606 108.800 -0.153 0.000 2.404 44 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.215 44 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.215 44 G C 1.808 176.692 174.900 -0.027 0.000 1.174 44 G CA 0.696 45.752 45.100 -0.074 0.000 0.780 44 G HN 0.234 nan 8.290 nan 0.000 0.537 45 I N 0.701 121.199 120.570 -0.120 0.000 2.194 45 I HA -0.215 3.954 4.170 -0.001 0.000 0.246 45 I C 2.689 178.803 176.117 -0.006 0.000 1.093 45 I CA 1.660 62.950 61.300 -0.017 0.000 1.355 45 I CB -0.148 37.831 38.000 -0.035 0.000 1.046 45 I HN 0.175 nan 8.210 nan 0.000 0.413 46 K N 1.024 121.411 120.400 -0.022 0.000 2.283 46 K HA -0.169 4.150 4.320 -0.001 0.000 0.202 46 K C 2.241 178.840 176.600 -0.002 0.000 1.048 46 K CA 1.154 57.435 56.287 -0.010 0.000 0.948 46 K CB -0.006 32.485 32.500 -0.015 0.000 0.742 46 K HN 0.181 nan 8.250 nan 0.000 0.458 47 R N -1.065 119.437 120.500 0.003 0.000 2.240 47 R HA -0.017 4.322 4.340 -0.001 0.000 0.203 47 R C 0.682 176.991 176.300 0.015 0.000 1.011 47 R CA 0.879 56.986 56.100 0.012 0.000 1.007 47 R CB 0.298 30.612 30.300 0.023 0.000 0.911 47 R HN 0.505 nan 8.270 nan 0.000 0.468 48 G N 0.515 109.325 108.800 0.016 0.000 2.184 48 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.206 48 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.206 48 G C -0.463 174.443 174.900 0.011 0.000 0.995 48 G CA -0.310 44.794 45.100 0.006 0.000 0.651 48 G HN 0.378 nan 8.290 nan 0.000 0.511 49 E N 0.814 121.047 120.200 0.055 0.000 2.344 49 E HA 0.422 4.772 4.350 -0.001 0.000 0.270 49 E C 1.394 178.030 176.600 0.060 0.000 1.021 49 E CA 0.605 57.051 56.400 0.076 0.000 0.887 49 E CB 0.694 30.512 29.700 0.197 0.000 0.997 49 E HN 0.415 nan 8.360 nan 0.000 0.429 50 T N -1.492 113.028 114.554 -0.056 0.000 3.004 50 T HA 0.075 4.424 4.350 -0.001 0.000 0.266 50 T C 0.178 174.757 174.700 -0.202 0.000 0.986 50 T CA -0.436 61.584 62.100 -0.134 0.000 0.902 50 T CB 0.391 69.136 68.868 -0.205 0.000 1.118 50 T HN 0.207 nan 8.240 nan 0.000 0.522 51 D N 1.285 121.539 120.400 -0.242 0.000 2.294 51 D HA 0.315 4.954 4.640 -0.001 0.000 0.250 51 D C 0.528 176.591 176.300 -0.395 0.000 1.058 51 D CA -0.335 53.450 54.000 -0.359 0.000 0.950 51 D CB 0.920 41.393 40.800 -0.546 0.000 1.158 51 D HN 0.129 nan 8.370 nan 0.000 0.453 52 H N -0.930 118.012 119.070 -0.213 0.000 4.706 52 H HA -0.160 4.395 4.556 -0.002 0.000 0.085 52 H C 0.069 175.327 175.328 -0.117 0.000 0.598 52 H CA 1.118 57.026 56.048 -0.234 0.000 1.053 52 H CB -0.916 28.577 29.762 -0.448 0.000 0.442 52 H HN 0.537 nan 8.280 nan 0.000 0.763 53 H N 0.645 119.789 119.070 0.124 0.000 2.502 53 H HA 0.666 5.221 4.556 -0.002 0.000 0.327 53 H C 0.671 176.040 175.328 0.068 0.000 1.099 53 H CA 0.252 56.351 56.048 0.084 0.000 1.323 53 H CB 0.932 30.723 29.762 0.049 0.000 1.450 53 H HN 0.487 nan 8.280 nan 0.000 0.502 54 A N 2.368 125.327 122.820 0.231 0.000 2.401 54 A HA 0.232 4.551 4.320 -0.001 0.000 0.259 54 A C 1.473 179.152 177.584 0.157 0.000 1.103 54 A CA -0.213 51.940 52.037 0.192 0.000 0.789 54 A CB 0.099 19.205 19.000 0.177 0.000 1.035 54 A HN 0.660 nan 8.150 nan 0.000 0.491 55 V N 0.657 120.674 119.914 0.171 0.000 3.217 55 V HA 0.191 4.310 4.120 -0.001 0.000 0.264 55 V C 0.747 176.913 176.094 0.121 0.000 1.135 55 V CA 1.346 63.731 62.300 0.142 0.000 1.142 55 V CB -1.805 30.137 31.823 0.199 0.000 0.754 55 V HN 1.282 nan 8.190 nan 0.000 0.484 56 S N 0.152 115.931 115.700 0.133 0.000 2.643 56 S HA 0.449 4.918 4.470 -0.001 0.000 0.270 56 S C 0.535 175.198 174.600 0.105 0.000 1.166 56 S CA -0.416 57.846 58.200 0.103 0.000 0.815 56 S CB 1.493 64.752 63.200 0.098 0.000 1.139 56 S HN 0.486 nan 8.310 nan 0.000 0.472 57 R N 0.044 120.593 120.500 0.081 0.000 2.307 57 R HA 0.170 4.509 4.340 -0.001 0.000 0.199 57 R C 1.617 177.976 176.300 0.099 0.000 1.000 57 R CA 1.006 57.147 56.100 0.069 0.000 1.023 57 R CB -1.077 29.245 30.300 0.037 0.000 0.908 57 R HN 0.728 nan 8.270 nan 0.000 0.473 58 G N 0.973 109.862 108.800 0.149 0.000 2.432 58 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.219 58 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.219 58 G C 1.310 176.442 174.900 0.387 0.000 1.135 58 G CA 0.684 45.954 45.100 0.283 0.000 0.767 58 G HN 0.333 nan 8.290 nan 0.000 0.550 59 S N 1.049 116.899 115.700 0.250 0.000 2.359 59 S HA -0.092 4.377 4.470 -0.001 0.000 0.224 59 S C 2.811 177.319 174.600 -0.153 0.000 1.035 59 S CA 1.334 59.594 58.200 0.100 0.000 1.018 59 S CB -0.449 62.848 63.200 0.162 0.000 0.876 59 S HN 0.597 nan 8.310 nan 0.000 0.448 60 A N 1.263 124.049 122.820 -0.056 0.000 1.933 60 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 60 A C 2.038 179.547 177.584 -0.125 0.000 1.175 60 A CA 1.627 53.604 52.037 -0.100 0.000 0.628 60 A CB -0.443 18.534 19.000 -0.038 0.000 0.814 60 A HN 0.438 nan 8.150 nan 0.000 0.444 61 K N -0.576 119.789 120.400 -0.058 0.000 2.057 61 K HA -0.015 4.304 4.320 -0.001 0.000 0.206 61 K C 1.950 178.443 176.600 -0.178 0.000 1.050 61 K CA 1.130 57.371 56.287 -0.077 0.000 0.935 61 K CB -0.244 32.317 32.500 0.102 0.000 0.715 61 K HN 0.492 nan 8.250 nan 0.000 0.439 62 L N 0.898 121.956 121.223 -0.276 0.000 2.056 62 L HA -0.173 4.166 4.340 -0.001 0.000 0.207 62 L C 2.703 179.334 176.870 -0.398 0.000 1.078 62 L CA 1.143 55.665 54.840 -0.531 0.000 0.749 62 L CB -0.366 41.089 42.059 -1.007 0.000 0.901 62 L HN 0.273 nan 8.230 nan 0.000 0.433 63 R N -0.626 119.499 120.500 -0.626 0.000 2.119 63 R HA -0.296 4.043 4.340 -0.001 0.000 0.246 63 R C 2.154 178.347 176.300 -0.179 0.000 1.146 63 R CA 2.451 58.263 56.100 -0.480 0.000 0.962 63 R CB -0.695 29.325 30.300 -0.466 0.000 0.863 63 R HN 0.492 nan 8.270 nan 0.000 0.442 64 W N 0.485 121.574 121.300 -0.353 0.000 2.317 64 W HA -0.236 4.423 4.660 -0.002 0.000 0.318 64 W C 1.697 178.022 176.519 -0.323 0.000 1.227 64 W CA 2.096 59.220 57.345 -0.369 0.000 1.269 64 W CB -0.579 28.570 29.460 -0.518 0.000 1.155 64 W HN 0.075 nan 8.180 nan 0.000 0.484 65 F N -0.872 119.086 119.950 0.014 0.000 2.146 65 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 65 F C 2.233 177.901 175.800 -0.219 0.000 1.096 65 F CA 1.372 59.297 58.000 -0.125 0.000 1.275 65 F CB -1.103 37.841 39.000 -0.094 0.000 1.008 65 F HN -0.313 nan 8.300 nan 0.000 0.480 66 V N 0.848 120.773 119.914 0.018 0.000 2.307 66 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 66 V C 2.243 178.305 176.094 -0.053 0.000 1.045 66 V CA 2.167 64.472 62.300 0.008 0.000 1.024 66 V CB -0.836 31.070 31.823 0.139 0.000 0.651 66 V HN 0.441 nan 8.190 nan 0.000 0.449 67 E N 0.515 120.659 120.200 -0.093 0.000 2.409 67 E HA -0.204 4.145 4.350 -0.001 0.000 0.198 67 E C 1.895 178.375 176.600 -0.200 0.000 1.024 67 E CA 0.976 57.304 56.400 -0.121 0.000 0.861 67 E CB -0.193 29.441 29.700 -0.110 0.000 0.788 67 E HN 0.513 nan 8.360 nan 0.000 0.521 68 R N 0.189 120.520 120.500 -0.282 0.000 2.393 68 R HA 0.165 4.504 4.340 -0.001 0.000 0.244 68 R C -0.053 176.135 176.300 -0.186 0.000 0.920 68 R CA 0.127 56.046 56.100 -0.301 0.000 1.076 68 R CB 0.261 30.243 30.300 -0.530 0.000 1.119 68 R HN 0.127 nan 8.270 nan 0.000 0.524 69 N N 0.289 118.908 118.700 -0.135 0.000 2.741 69 N HA -0.217 4.522 4.740 -0.001 0.000 0.251 69 N C 0.448 175.899 175.510 -0.098 0.000 1.112 69 N CA 0.781 53.771 53.050 -0.101 0.000 0.750 69 N CB -1.305 37.128 38.487 -0.090 0.000 1.119 69 N HN 0.288 nan 8.380 nan 0.000 0.561 70 L N -0.635 120.538 121.223 -0.082 0.000 2.240 70 L HA 0.108 4.447 4.340 -0.001 0.000 0.211 70 L C 1.099 177.881 176.870 -0.146 0.000 1.106 70 L CA 0.826 55.626 54.840 -0.066 0.000 0.793 70 L CB 0.187 42.280 42.059 0.056 0.000 0.927 70 L HN 0.124 nan 8.230 nan 0.000 0.446 71 V N -1.028 118.803 119.914 -0.138 0.000 2.841 71 V HA 0.425 4.544 4.120 -0.001 0.000 0.310 71 V C -0.924 175.092 176.094 -0.131 0.000 1.090 71 V CA -0.277 61.906 62.300 -0.194 0.000 0.930 71 V CB 2.319 34.002 31.823 -0.233 0.000 1.014 71 V HN 0.030 nan 8.190 nan 0.000 0.425 72 T N 7.366 121.839 114.554 -0.135 0.000 3.060 72 T HA 0.441 4.791 4.350 -0.001 0.000 0.367 72 T C -2.853 171.797 174.700 -0.083 0.000 1.229 72 T CA -1.083 60.961 62.100 -0.094 0.000 1.104 72 T CB 1.068 69.885 68.868 -0.086 0.000 1.083 72 T HN 0.538 nan 8.240 nan 0.000 0.524 73 P HA 0.287 nan 4.420 nan 0.000 0.268 73 P C -0.401 176.865 177.300 -0.056 0.000 1.204 73 P CA -0.173 62.892 63.100 -0.059 0.000 0.768 73 P CB 0.387 32.057 31.700 -0.050 0.000 0.842 74 E N 1.570 121.743 120.200 -0.045 0.000 2.363 74 E HA 0.560 4.909 4.350 -0.001 0.000 0.281 74 E C 0.071 176.653 176.600 -0.029 0.000 0.953 74 E CA -0.985 55.391 56.400 -0.041 0.000 0.778 74 E CB 0.880 30.556 29.700 -0.040 0.000 1.220 74 E HN 0.548 nan 8.360 nan 0.000 0.431 75 G N 2.687 111.469 108.800 -0.030 0.000 2.531 75 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.274 75 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.274 75 G C -0.474 174.415 174.900 -0.017 0.000 1.159 75 G CA 0.182 45.269 45.100 -0.022 0.000 0.969 75 G HN 0.695 nan 8.290 nan 0.000 0.554 76 K N 0.800 121.198 120.400 -0.003 0.000 2.310 76 K HA 0.484 4.804 4.320 -0.001 0.000 0.290 76 K C -0.166 176.446 176.600 0.020 0.000 1.077 76 K CA -0.294 55.999 56.287 0.010 0.000 0.922 76 K CB 0.456 32.970 32.500 0.024 0.000 1.057 76 K HN 0.411 nan 8.250 nan 0.000 0.479 77 V N 5.184 125.105 119.914 0.011 0.000 2.383 77 V HA 0.218 4.337 4.120 -0.001 0.000 0.275 77 V C -0.049 176.057 176.094 0.020 0.000 1.036 77 V CA -0.898 61.411 62.300 0.016 0.000 0.889 77 V CB 1.484 33.311 31.823 0.006 0.000 0.985 77 V HN 0.408 nan 8.190 nan 0.000 0.459 78 V N 3.771 123.696 119.914 0.019 0.000 2.398 78 V HA 0.392 4.511 4.120 -0.001 0.000 0.286 78 V C -0.374 175.673 176.094 -0.078 0.000 1.026 78 V CA -0.392 61.889 62.300 -0.031 0.000 0.868 78 V CB 1.828 33.634 31.823 -0.029 0.000 0.982 78 V HN 0.915 nan 8.190 nan 0.000 0.443 79 D N 4.678 125.033 120.400 -0.075 0.000 2.460 79 D HA 0.351 4.990 4.640 -0.001 0.000 0.232 79 D C -0.800 175.415 176.300 -0.141 0.000 1.079 79 D CA -0.412 53.564 54.000 -0.040 0.000 0.864 79 D CB 1.096 41.918 40.800 0.038 0.000 1.048 79 D HN 0.158 nan 8.370 nan 0.000 0.523 80 L N 3.172 124.262 121.223 -0.221 0.000 2.315 80 L HA 0.474 4.813 4.340 -0.001 0.000 0.283 80 L C 1.359 178.096 176.870 -0.222 0.000 1.089 80 L CA 0.130 54.791 54.840 -0.299 0.000 0.833 80 L CB 0.577 42.366 42.059 -0.450 0.000 1.170 80 L HN 0.709 nan 8.230 nan 0.000 0.442 81 G N 2.576 111.264 108.800 -0.186 0.000 2.341 81 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.278 81 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.278 81 G C 0.961 175.761 174.900 -0.168 0.000 1.111 81 G CA 0.163 45.168 45.100 -0.158 0.000 0.982 81 G HN 1.009 nan 8.290 nan 0.000 0.502 82 C N -0.719 118.505 119.300 -0.128 0.000 2.432 82 C HA 0.483 4.942 4.460 -0.001 0.000 0.282 82 C C 2.687 177.623 174.990 -0.091 0.000 1.388 82 C CA 0.910 59.862 59.018 -0.111 0.000 1.777 82 C CB -1.201 26.494 27.740 -0.075 0.000 1.882 82 C HN 2.534 nan 8.230 nan 0.000 0.520 83 G N 1.356 110.117 108.800 -0.065 0.000 2.611 83 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.301 83 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.301 83 G C 0.898 175.809 174.900 0.017 0.000 1.233 83 G CA 0.743 45.831 45.100 -0.020 0.000 0.993 83 G HN 0.562 nan 8.290 nan 0.000 0.553 84 R N 1.423 121.951 120.500 0.047 0.000 2.193 84 R HA 0.249 4.588 4.340 -0.001 0.000 0.229 84 R C 2.102 178.491 176.300 0.148 0.000 1.110 84 R CA 1.654 57.814 56.100 0.100 0.000 0.988 84 R CB -0.308 30.060 30.300 0.114 0.000 0.871 84 R HN 2.051 nan 8.270 nan 0.000 0.458 85 G N -1.469 107.388 108.800 0.095 0.000 2.148 85 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.157 85 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.157 85 G C 0.770 175.784 174.900 0.190 0.000 1.012 85 G CA -0.105 45.018 45.100 0.038 0.000 0.677 85 G HN 0.429 nan 8.290 nan 0.000 0.506 86 G N 0.109 109.055 108.800 0.243 0.000 2.513 86 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.219 86 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.219 86 G C 1.482 176.667 174.900 0.475 0.000 1.160 86 G CA 1.838 47.144 45.100 0.343 0.000 0.767 86 G HN 0.434 nan 8.290 nan 0.000 0.571 87 W N 1.103 122.482 121.300 0.131 0.000 2.409 87 W HA 0.122 4.781 4.660 -0.002 0.000 0.299 87 W C 3.067 179.675 176.519 0.148 0.000 1.203 87 W CA 0.778 58.212 57.345 0.148 0.000 1.298 87 W CB -1.056 28.460 29.460 0.094 0.000 1.127 87 W HN 0.172 nan 8.180 nan 0.000 0.528 88 S N -0.486 115.370 115.700 0.261 0.000 2.351 88 S HA -0.250 4.219 4.470 -0.001 0.000 0.220 88 S C 1.698 176.332 174.600 0.057 0.000 1.035 88 S CA 1.768 60.000 58.200 0.053 0.000 1.031 88 S CB -1.053 62.053 63.200 -0.156 0.000 0.928 88 S HN 0.273 nan 8.310 nan 0.000 0.433 89 Y N -0.302 120.115 120.300 0.196 0.000 2.165 89 Y HA -0.256 4.294 4.550 -0.001 0.000 0.286 89 Y C 2.414 178.420 175.900 0.177 0.000 1.155 89 Y CA 1.670 59.877 58.100 0.179 0.000 1.164 89 Y CB -0.498 38.076 38.460 0.190 0.000 0.978 89 Y HN 0.291 nan 8.280 nan 0.000 0.513 90 Y N -0.023 120.443 120.300 0.278 0.000 2.053 90 Y HA -0.386 4.163 4.550 -0.002 0.000 0.277 90 Y C 2.520 178.489 175.900 0.114 0.000 1.159 90 Y CA 1.413 59.619 58.100 0.177 0.000 1.125 90 Y CB -1.051 37.489 38.460 0.133 0.000 0.969 90 Y HN 0.148 nan 8.280 nan 0.000 0.492 91 C N 0.397 119.699 119.300 0.003 0.000 2.411 91 C HA -0.123 4.336 4.460 -0.001 0.000 0.279 91 C C 2.961 177.884 174.990 -0.112 0.000 1.288 91 C CA 1.206 60.161 59.018 -0.105 0.000 1.764 91 C CB -1.904 25.844 27.740 0.014 0.000 1.974 91 C HN 0.839 nan 8.230 nan 0.000 0.498 92 G N 0.129 108.907 108.800 -0.036 0.000 2.462 92 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.220 92 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.220 92 G C 1.597 176.418 174.900 -0.132 0.000 1.121 92 G CA 1.111 46.183 45.100 -0.047 0.000 0.758 92 G HN 0.605 nan 8.290 nan 0.000 0.559 93 G N -0.343 108.394 108.800 -0.105 0.000 3.042 93 G HA2 0.367 4.326 3.960 -0.001 0.000 0.212 93 G HA3 0.367 4.326 3.960 -0.001 0.000 0.212 93 G C 0.471 175.353 174.900 -0.030 0.000 1.166 93 G CA -0.476 44.606 45.100 -0.030 0.000 0.767 93 G HN 0.344 nan 8.290 nan 0.000 0.546 94 L N 0.361 121.500 121.223 -0.139 0.000 2.326 94 L HA 0.406 4.745 4.340 -0.001 0.000 0.278 94 L C 2.031 178.863 176.870 -0.063 0.000 1.092 94 L CA -0.542 54.223 54.840 -0.124 0.000 0.810 94 L CB 1.178 43.123 42.059 -0.189 0.000 1.153 94 L HN 0.215 nan 8.230 nan 0.000 0.439 95 K N 2.735 123.117 120.400 -0.029 0.000 2.032 95 K HA -0.228 4.091 4.320 -0.001 0.000 0.218 95 K C 1.222 177.803 176.600 -0.031 0.000 1.054 95 K CA 2.406 58.687 56.287 -0.011 0.000 0.941 95 K CB -0.866 31.628 32.500 -0.009 0.000 0.720 95 K HN 0.772 nan 8.250 nan 0.000 0.449 96 N N 0.280 118.956 118.700 -0.041 0.000 2.383 96 N HA 0.079 4.818 4.740 -0.001 0.000 0.192 96 N C -0.504 174.977 175.510 -0.048 0.000 1.141 96 N CA 0.112 53.137 53.050 -0.041 0.000 0.851 96 N CB 0.454 38.919 38.487 -0.038 0.000 0.976 96 N HN 0.266 nan 8.380 nan 0.000 0.465 97 V N 1.973 121.851 119.914 -0.060 0.000 2.461 97 V HA 0.167 4.286 4.120 -0.001 0.000 0.275 97 V C 1.346 177.399 176.094 -0.069 0.000 1.047 97 V CA -0.202 62.060 62.300 -0.064 0.000 0.955 97 V CB 1.798 33.574 31.823 -0.077 0.000 0.988 97 V HN 0.103 nan 8.190 nan 0.000 0.471 98 R N 2.593 123.059 120.500 -0.057 0.000 2.195 98 R HA 0.333 4.672 4.340 -0.001 0.000 0.197 98 R C 0.480 176.742 176.300 -0.064 0.000 0.990 98 R CA 0.217 56.281 56.100 -0.060 0.000 1.048 98 R CB 0.747 31.021 30.300 -0.044 0.000 0.997 98 R HN 0.749 nan 8.270 nan 0.000 0.502 99 E N 0.536 120.707 120.200 -0.049 0.000 2.335 99 E HA 0.305 4.654 4.350 -0.001 0.000 0.280 99 E C -1.678 174.905 176.600 -0.029 0.000 0.918 99 E CA -0.396 55.980 56.400 -0.040 0.000 0.765 99 E CB 2.664 32.349 29.700 -0.024 0.000 1.218 99 E HN -0.235 nan 8.360 nan 0.000 0.425 100 V N 4.065 123.961 119.914 -0.031 0.000 2.407 100 V HA 0.387 4.507 4.120 -0.001 0.000 0.291 100 V C -0.401 175.681 176.094 -0.021 0.000 1.018 100 V CA -0.790 61.496 62.300 -0.023 0.000 0.842 100 V CB 1.566 33.370 31.823 -0.031 0.000 0.996 100 V HN 0.532 nan 8.190 nan 0.000 0.426 101 K N 3.516 123.912 120.400 -0.008 0.000 2.339 101 K HA 0.709 5.028 4.320 -0.001 0.000 0.264 101 K C 0.052 176.636 176.600 -0.027 0.000 0.986 101 K CA -0.303 55.981 56.287 -0.005 0.000 0.866 101 K CB 1.441 33.957 32.500 0.027 0.000 1.103 101 K HN 0.876 nan 8.250 nan 0.000 0.441 102 G N 4.351 113.125 108.800 -0.043 0.000 2.415 102 G HA2 0.598 4.557 3.960 -0.001 0.000 0.327 102 G HA3 0.598 4.557 3.960 -0.001 0.000 0.327 102 G C -1.192 173.676 174.900 -0.053 0.000 1.182 102 G CA -0.736 44.327 45.100 -0.060 0.000 0.924 102 G HN 0.528 nan 8.290 nan 0.000 0.470 103 L N 1.223 122.402 121.223 -0.073 0.000 2.385 103 L HA 0.747 5.087 4.340 -0.001 0.000 0.273 103 L C 0.040 176.868 176.870 -0.071 0.000 0.990 103 L CA -0.633 54.172 54.840 -0.058 0.000 0.821 103 L CB 2.740 44.765 42.059 -0.057 0.000 1.279 103 L HN 0.562 nan 8.230 nan 0.000 0.412 104 T N -0.011 114.517 114.554 -0.044 0.000 2.868 104 T HA 0.285 4.634 4.350 -0.001 0.000 0.306 104 T C 0.525 175.206 174.700 -0.032 0.000 1.224 104 T CA -0.550 61.521 62.100 -0.048 0.000 1.012 104 T CB 2.083 70.926 68.868 -0.042 0.000 1.221 104 T HN 0.616 nan 8.240 nan 0.000 0.499 105 K N 1.172 121.538 120.400 -0.057 0.000 1.991 105 K HA 0.128 4.447 4.320 -0.001 0.000 0.212 105 K C 1.384 177.980 176.600 -0.007 0.000 1.049 105 K CA 1.386 57.632 56.287 -0.067 0.000 0.932 105 K CB -0.813 31.551 32.500 -0.226 0.000 0.717 105 K HN 0.941 nan 8.250 nan 0.000 0.441 106 G N 0.190 109.009 108.800 0.032 0.000 2.578 106 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.275 106 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.275 106 G C 0.362 175.338 174.900 0.127 0.000 1.271 106 G CA 0.146 45.297 45.100 0.085 0.000 0.941 106 G HN 0.842 nan 8.290 nan 0.000 0.564 107 G N -1.533 107.322 108.800 0.091 0.000 2.796 107 G HA2 0.199 4.158 3.960 -0.001 0.000 0.226 107 G HA3 0.199 4.158 3.960 -0.001 0.000 0.226 107 G C -1.891 173.060 174.900 0.084 0.000 1.381 107 G CA 0.403 45.553 45.100 0.083 0.000 0.867 107 G HN 1.375 nan 8.290 nan 0.000 0.552 108 P HA 0.327 nan 4.420 nan 0.000 0.262 108 P C 1.160 178.440 177.300 -0.033 0.000 1.182 108 P CA 2.158 65.266 63.100 0.013 0.000 0.761 108 P CB 0.415 32.122 31.700 0.012 0.000 0.795 109 G N 1.179 109.910 108.800 -0.115 0.000 2.234 109 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.260 109 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.260 109 G C 0.186 174.765 174.900 -0.534 0.000 0.987 109 G CA -0.108 44.806 45.100 -0.311 0.000 0.625 109 G HN 0.701 nan 8.290 nan 0.000 0.532 110 H N -0.091 118.987 119.070 0.013 0.000 2.797 110 H HA 0.582 5.137 4.556 -0.001 0.000 0.372 110 H C -0.499 174.837 175.328 0.013 0.000 1.168 110 H CA -0.874 55.182 56.048 0.013 0.000 1.163 110 H CB 1.806 31.576 29.762 0.013 0.000 1.778 110 H HN 0.141 nan 8.280 nan 0.000 0.551 111 E N 1.929 122.214 120.200 0.142 0.000 2.324 111 E HA 0.037 4.386 4.350 -0.001 0.000 0.271 111 E C -0.335 176.310 176.600 0.074 0.000 1.028 111 E CA -0.040 56.410 56.400 0.082 0.000 0.890 111 E CB 0.421 30.160 29.700 0.065 0.000 1.004 111 E HN 0.305 nan 8.360 nan 0.000 0.431 112 E N 4.607 124.845 120.200 0.063 0.000 2.301 112 E HA 0.245 4.594 4.350 -0.001 0.000 0.275 112 E C -2.141 174.497 176.600 0.064 0.000 1.030 112 E CA -2.210 54.225 56.400 0.057 0.000 0.852 112 E CB 0.426 30.157 29.700 0.052 0.000 1.060 112 E HN 0.349 nan 8.360 nan 0.000 0.401 113 P HA 0.008 nan 4.420 nan 0.000 0.264 113 P C -0.334 177.036 177.300 0.116 0.000 1.183 113 P CA 0.644 63.795 63.100 0.086 0.000 0.763 113 P CB 0.356 32.093 31.700 0.062 0.000 0.807 114 I N 5.500 126.180 120.570 0.183 0.000 2.339 114 I HA 0.272 4.441 4.170 -0.001 0.000 0.290 114 I C -1.959 174.284 176.117 0.210 0.000 0.994 114 I CA -2.670 58.725 61.300 0.158 0.000 1.191 114 I CB 1.892 39.970 38.000 0.130 0.000 1.343 114 I HN 0.168 nan 8.210 nan 0.000 0.458 115 P HA 0.232 nan 4.420 nan 0.000 0.276 115 P C -0.962 176.287 177.300 -0.084 0.000 1.235 115 P CA -0.126 63.022 63.100 0.078 0.000 0.772 115 P CB 0.998 32.702 31.700 0.005 0.000 0.871 116 M N 1.578 121.043 119.600 -0.225 0.000 2.631 116 M HA 0.237 4.716 4.480 -0.001 0.000 0.288 116 M C 0.367 176.334 176.300 -0.555 0.000 1.260 116 M CA -0.680 54.342 55.300 -0.464 0.000 0.842 116 M CB 1.982 34.093 32.600 -0.815 0.000 1.743 116 M HN 0.356 nan 8.290 nan 0.000 0.461 117 S N -1.218 114.168 115.700 -0.523 0.000 2.581 117 S HA 0.260 4.729 4.470 -0.001 0.000 0.245 117 S C 0.323 174.845 174.600 -0.130 0.000 1.115 117 S CA -0.541 57.263 58.200 -0.660 0.000 1.093 117 S CB -0.806 62.034 63.200 -0.600 0.000 0.853 117 S HN 0.774 nan 8.310 nan 0.000 0.479 118 T N -0.762 113.764 114.554 -0.048 0.000 2.754 118 T HA 0.331 4.680 4.350 -0.001 0.000 0.286 118 T C -0.131 174.755 174.700 0.311 0.000 0.997 118 T CA -0.565 61.586 62.100 0.086 0.000 0.982 118 T CB 0.035 68.924 68.868 0.034 0.000 1.027 118 T HN 0.319 nan 8.240 nan 0.000 0.529 119 Y N 0.978 121.357 120.300 0.131 0.000 2.677 119 Y HA 0.357 4.907 4.550 -0.001 0.000 0.335 119 Y C 1.374 177.339 175.900 0.109 0.000 1.162 119 Y CA 0.533 58.701 58.100 0.112 0.000 1.483 119 Y CB -0.656 37.834 38.460 0.050 0.000 1.209 119 Y HN 1.197 nan 8.280 nan 0.000 0.528 120 G N 5.832 114.397 108.800 -0.392 0.000 2.141 120 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.231 120 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.231 120 G C 0.914 175.710 174.900 -0.173 0.000 0.984 120 G CA 0.213 45.045 45.100 -0.446 0.000 0.660 120 G HN 0.982 nan 8.290 nan 0.000 0.525 121 W N 1.697 122.993 121.300 -0.006 0.000 2.392 121 W HA -0.185 4.474 4.660 -0.002 0.000 0.279 121 W C 1.491 178.054 176.519 0.074 0.000 1.225 121 W CA 1.313 58.732 57.345 0.124 0.000 1.233 121 W CB -0.999 28.532 29.460 0.119 0.000 1.122 121 W HN 0.601 nan 8.180 nan 0.000 0.561 122 N N 1.437 119.599 118.700 -0.896 0.000 2.381 122 N HA -0.153 4.586 4.740 -0.001 0.000 0.182 122 N C 1.736 177.048 175.510 -0.329 0.000 1.025 122 N CA 1.397 53.947 53.050 -0.832 0.000 0.888 122 N CB -0.880 36.961 38.487 -1.077 0.000 0.965 122 N HN 0.180 nan 8.380 nan 0.000 0.438 123 L N 0.368 121.438 121.223 -0.254 0.000 2.552 123 L HA 0.166 4.505 4.340 -0.001 0.000 0.227 123 L C -0.111 176.719 176.870 -0.066 0.000 1.146 123 L CA 0.031 54.782 54.840 -0.148 0.000 0.858 123 L CB 0.094 42.057 42.059 -0.159 0.000 0.969 123 L HN 0.116 nan 8.230 nan 0.000 0.451 124 V N 0.748 120.657 119.914 -0.009 0.000 2.357 124 V HA 0.311 4.431 4.120 -0.001 0.000 0.284 124 V C -0.241 175.873 176.094 0.034 0.000 1.018 124 V CA -0.553 61.751 62.300 0.006 0.000 0.841 124 V CB 1.538 33.366 31.823 0.008 0.000 0.991 124 V HN 0.232 nan 8.190 nan 0.000 0.437 125 R N 5.293 125.793 120.500 0.000 0.000 2.437 125 R HA 0.745 5.084 4.340 -0.001 0.000 0.310 125 R C -1.275 175.018 176.300 -0.012 0.000 0.955 125 R CA -0.473 55.639 56.100 0.020 0.000 0.851 125 R CB 1.788 32.104 30.300 0.027 0.000 1.161 125 R HN 0.595 nan 8.270 nan 0.000 0.446 126 L N 3.673 124.893 121.223 -0.004 0.000 2.333 126 L HA 0.440 4.779 4.340 -0.001 0.000 0.280 126 L C -0.391 176.486 176.870 0.011 0.000 1.004 126 L CA -0.805 54.023 54.840 -0.019 0.000 0.820 126 L CB 1.725 43.760 42.059 -0.040 0.000 1.247 126 L HN 0.550 nan 8.230 nan 0.000 0.416 127 Q N 2.032 121.836 119.800 0.007 0.000 2.340 127 Q HA 0.596 4.935 4.340 -0.001 0.000 0.268 127 Q C -0.613 175.394 176.000 0.012 0.000 1.031 127 Q CA -0.789 55.025 55.803 0.017 0.000 0.804 127 Q CB 2.321 31.073 28.738 0.024 0.000 1.286 127 Q HN 0.666 nan 8.270 nan 0.000 0.448 128 S N 0.595 116.306 115.700 0.019 0.000 2.719 128 S HA 0.776 5.245 4.470 -0.001 0.000 0.285 128 S C 0.907 175.518 174.600 0.019 0.000 1.137 128 S CA -0.091 58.120 58.200 0.017 0.000 1.012 128 S CB 1.077 64.293 63.200 0.026 0.000 1.134 128 S HN 1.356 nan 8.310 nan 0.000 0.544 129 G N -1.119 107.691 108.800 0.017 0.000 2.147 129 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.244 129 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.244 129 G C -0.201 174.706 174.900 0.012 0.000 1.005 129 G CA 0.088 45.197 45.100 0.015 0.000 0.713 129 G HN 1.154 nan 8.290 nan 0.000 0.515 130 V N 0.738 120.661 119.914 0.014 0.000 2.409 130 V HA 0.517 4.636 4.120 -0.001 0.000 0.291 130 V C -0.349 175.768 176.094 0.039 0.000 1.020 130 V CA -0.829 61.489 62.300 0.029 0.000 0.848 130 V CB 1.900 33.740 31.823 0.028 0.000 0.990 130 V HN 0.318 nan 8.190 nan 0.000 0.430 131 D N 3.713 124.160 120.400 0.079 0.000 2.347 131 D HA 0.202 4.841 4.640 -0.001 0.000 0.235 131 D C 1.025 177.450 176.300 0.207 0.000 1.149 131 D CA -0.332 53.762 54.000 0.156 0.000 0.850 131 D CB 1.945 42.860 40.800 0.193 0.000 1.061 131 D HN 0.367 nan 8.370 nan 0.000 0.487 132 V N 2.333 122.308 119.914 0.102 0.000 2.759 132 V HA -0.103 4.016 4.120 -0.001 0.000 0.256 132 V C 1.814 177.914 176.094 0.009 0.000 1.080 132 V CA 1.014 63.304 62.300 -0.017 0.000 1.101 132 V CB -1.171 30.500 31.823 -0.252 0.000 0.698 132 V HN 0.375 nan 8.190 nan 0.000 0.477 133 F N -0.482 119.560 119.950 0.154 0.000 2.502 133 F HA 0.204 4.730 4.527 -0.002 0.000 0.298 133 F C 1.834 177.654 175.800 0.032 0.000 1.111 133 F CA 1.313 59.371 58.000 0.098 0.000 1.445 133 F CB -0.361 38.670 39.000 0.052 0.000 1.081 133 F HN 0.154 nan 8.300 nan 0.000 0.558 134 F N -0.082 119.998 119.950 0.217 0.000 2.695 134 F HA 0.256 4.783 4.527 -0.000 0.000 0.303 134 F C 0.891 176.757 175.800 0.109 0.000 1.091 134 F CA -0.616 57.470 58.000 0.143 0.000 1.300 134 F CB 0.121 39.188 39.000 0.111 0.000 1.071 134 F HN -0.239 nan 8.300 nan 0.000 0.578 135 I N -1.016 119.720 120.570 0.278 0.000 2.440 135 I HA 0.473 4.642 4.170 -0.001 0.000 0.294 135 I C -2.532 173.657 176.117 0.119 0.000 0.995 135 I CA -2.319 59.107 61.300 0.211 0.000 1.306 135 I CB 0.580 38.724 38.000 0.240 0.000 1.407 135 I HN -0.232 nan 8.210 nan 0.000 0.501 136 P HA 0.239 nan 4.420 nan 0.000 0.267 136 P C -2.432 174.633 177.300 -0.392 0.000 1.205 136 P CA -0.591 62.428 63.100 -0.136 0.000 0.765 136 P CB -0.188 31.455 31.700 -0.096 0.000 0.828 137 P HA 0.037 nan 4.420 nan 0.000 0.265 137 P C -0.255 176.493 177.300 -0.920 0.000 1.187 137 P CA 0.537 62.688 63.100 -1.581 0.000 0.766 137 P CB 0.559 31.518 31.700 -1.235 0.000 0.820 138 E N 1.429 121.080 120.200 -0.916 0.000 2.249 138 E HA 0.324 4.673 4.350 -0.001 0.000 0.263 138 E C 0.043 176.564 176.600 -0.131 0.000 0.950 138 E CA -1.120 55.111 56.400 -0.281 0.000 0.827 138 E CB 1.081 30.766 29.700 -0.025 0.000 1.220 138 E HN 0.392 nan 8.360 nan 0.000 0.411 139 R N 0.551 121.024 120.500 -0.046 0.000 2.438 139 R HA 0.342 4.681 4.340 -0.001 0.000 0.287 139 R C -0.501 175.840 176.300 0.067 0.000 1.077 139 R CA -0.266 55.837 56.100 0.005 0.000 1.034 139 R CB -0.150 30.147 30.300 -0.005 0.000 0.993 139 R HN 0.679 nan 8.270 nan 0.000 0.459 140 C N -0.259 119.095 119.300 0.090 0.000 3.288 140 C HA 0.452 4.912 4.460 -0.001 0.000 0.318 140 C C 0.288 175.320 174.990 0.069 0.000 1.356 140 C CA -0.855 58.221 59.018 0.095 0.000 1.359 140 C CB 2.114 29.946 27.740 0.153 0.000 1.688 140 C HN 0.859 nan 8.230 nan 0.000 0.467 141 D N 0.184 120.612 120.400 0.047 0.000 2.338 141 D HA 0.112 4.751 4.640 -0.001 0.000 0.208 141 D C 0.682 176.997 176.300 0.025 0.000 0.997 141 D CA 1.418 55.435 54.000 0.029 0.000 0.880 141 D CB 0.670 41.475 40.800 0.010 0.000 0.980 141 D HN 0.815 nan 8.370 nan 0.000 0.509 142 T N 0.278 114.849 114.554 0.028 0.000 2.881 142 T HA 0.487 4.837 4.350 -0.001 0.000 0.290 142 T C -1.504 173.220 174.700 0.040 0.000 1.000 142 T CA -0.780 61.332 62.100 0.021 0.000 0.978 142 T CB 1.501 70.361 68.868 -0.014 0.000 0.997 142 T HN -0.139 nan 8.240 nan 0.000 0.443 143 L N 6.116 127.370 121.223 0.051 0.000 2.294 143 L HA 0.647 4.986 4.340 -0.001 0.000 0.283 143 L C -1.165 175.728 176.870 0.038 0.000 1.015 143 L CA -0.595 54.257 54.840 0.021 0.000 0.831 143 L CB 0.899 42.961 42.059 0.006 0.000 1.217 143 L HN 0.686 nan 8.230 nan 0.000 0.420 144 L N 4.697 125.950 121.223 0.050 0.000 2.309 144 L HA 0.620 4.959 4.340 -0.001 0.000 0.282 144 L C -0.616 176.326 176.870 0.120 0.000 1.036 144 L CA -0.620 54.338 54.840 0.197 0.000 0.806 144 L CB 1.734 44.010 42.059 0.361 0.000 1.220 144 L HN 0.635 nan 8.230 nan 0.000 0.429 145 C N 1.931 121.358 119.300 0.211 0.000 2.642 145 C HA 0.391 4.850 4.460 -0.001 0.000 0.344 145 C C -0.590 174.425 174.990 0.042 0.000 1.110 145 C CA -0.461 58.572 59.018 0.024 0.000 1.298 145 C CB 1.316 29.020 27.740 -0.060 0.000 1.827 145 C HN 0.882 nan 8.230 nan 0.000 0.467 146 D N 4.541 124.823 120.400 -0.197 0.000 2.963 146 D HA 0.461 5.100 4.640 -0.001 0.000 0.361 146 D C -0.380 175.820 176.300 -0.167 0.000 1.317 146 D CA 0.134 53.965 54.000 -0.282 0.000 0.832 146 D CB -0.033 40.235 40.800 -0.886 0.000 1.135 146 D HN 0.594 nan 8.370 nan 0.000 0.476 147 I N 0.017 120.534 120.570 -0.090 0.000 2.530 147 I HA 0.734 4.903 4.170 -0.001 0.000 0.297 147 I C 0.286 176.398 176.117 -0.008 0.000 1.011 147 I CA -0.681 60.591 61.300 -0.046 0.000 1.107 147 I CB 2.347 40.330 38.000 -0.029 0.000 1.285 147 I HN 0.191 nan 8.210 nan 0.000 0.436 148 G N 4.503 113.311 108.800 0.013 0.000 1.875 148 G HA2 0.037 3.996 3.960 -0.001 0.000 0.218 148 G HA3 0.037 3.996 3.960 -0.001 0.000 0.218 148 G C -1.410 173.510 174.900 0.035 0.000 1.648 148 G CA -0.787 44.328 45.100 0.024 0.000 0.941 148 G HN 0.648 nan 8.290 nan 0.000 0.689 149 E N 2.480 122.705 120.200 0.041 0.000 2.130 149 E HA 0.513 4.862 4.350 -0.001 0.000 0.284 149 E C 0.591 177.221 176.600 0.050 0.000 1.018 149 E CA -0.457 55.973 56.400 0.050 0.000 0.817 149 E CB 0.616 30.346 29.700 0.050 0.000 1.078 149 E HN 0.330 nan 8.360 nan 0.000 0.396 150 S N 2.507 118.248 115.700 0.067 0.000 2.576 150 S HA 0.134 4.603 4.470 -0.001 0.000 0.272 150 S C -0.197 174.439 174.600 0.059 0.000 1.352 150 S CA -0.185 58.064 58.200 0.082 0.000 1.021 150 S CB 1.145 64.413 63.200 0.113 0.000 0.887 150 S HN 0.519 nan 8.310 nan 0.000 0.542 151 S N 0.891 116.626 115.700 0.059 0.000 2.536 151 S HA 0.489 4.958 4.470 -0.001 0.000 0.271 151 S C -2.503 172.120 174.600 0.037 0.000 1.134 151 S CA -1.423 56.798 58.200 0.034 0.000 0.897 151 S CB 1.355 64.567 63.200 0.022 0.000 1.094 151 S HN 0.293 nan 8.310 nan 0.000 0.473 152 P HA -0.001 nan 4.420 nan 0.000 0.225 152 P C -0.143 177.160 177.300 0.006 0.000 1.148 152 P CA 0.680 63.776 63.100 -0.008 0.000 0.779 152 P CB -0.009 31.668 31.700 -0.039 0.000 0.780 153 N N 0.204 118.912 118.700 0.013 0.000 2.439 153 N HA 0.086 4.825 4.740 -0.001 0.000 0.249 153 N C -1.591 173.939 175.510 0.034 0.000 1.003 153 N CA -2.477 50.584 53.050 0.018 0.000 0.942 153 N CB 0.940 39.429 38.487 0.004 0.000 1.115 153 N HN -0.054 nan 8.380 nan 0.000 0.505 154 P HA -0.075 nan 4.420 nan 0.000 0.222 154 P C 0.855 178.146 177.300 -0.014 0.000 1.147 154 P CA 1.080 64.213 63.100 0.055 0.000 0.790 154 P CB 0.333 32.130 31.700 0.162 0.000 0.780 155 T N 0.159 114.711 114.554 -0.002 0.000 2.777 155 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 155 T C 1.998 176.681 174.700 -0.029 0.000 1.040 155 T CA 1.228 63.316 62.100 -0.020 0.000 1.141 155 T CB -0.946 67.916 68.868 -0.010 0.000 0.868 155 T HN -0.097 nan 8.240 nan 0.000 0.444 156 V N 1.854 121.757 119.914 -0.018 0.000 2.282 156 V HA -0.236 3.883 4.120 -0.001 0.000 0.249 156 V C 2.513 178.591 176.094 -0.027 0.000 1.057 156 V CA 1.813 64.100 62.300 -0.020 0.000 1.032 156 V CB -0.682 31.135 31.823 -0.010 0.000 0.645 156 V HN 0.565 nan 8.190 nan 0.000 0.447 157 E N 0.298 120.484 120.200 -0.024 0.000 2.085 157 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 157 E C 2.358 178.916 176.600 -0.070 0.000 0.994 157 E CA 1.290 57.669 56.400 -0.034 0.000 0.801 157 E CB -0.388 29.297 29.700 -0.024 0.000 0.743 157 E HN 0.612 nan 8.360 nan 0.000 0.453 158 A N 1.477 124.240 122.820 -0.095 0.000 1.892 158 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 158 A C 2.490 180.030 177.584 -0.073 0.000 1.188 158 A CA 1.994 53.968 52.037 -0.105 0.000 0.631 158 A CB -1.414 17.523 19.000 -0.105 0.000 0.822 158 A HN 0.380 nan 8.150 nan 0.000 0.447 159 G N -0.702 108.063 108.800 -0.058 0.000 2.446 159 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 159 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 159 G C 1.781 176.649 174.900 -0.054 0.000 1.168 159 G CA 1.052 46.120 45.100 -0.053 0.000 0.771 159 G HN 0.598 nan 8.290 nan 0.000 0.551 160 R N -0.353 120.118 120.500 -0.048 0.000 2.075 160 R HA -0.014 4.325 4.340 -0.001 0.000 0.232 160 R C 2.889 179.184 176.300 -0.007 0.000 1.126 160 R CA 1.604 57.683 56.100 -0.035 0.000 0.963 160 R CB -0.670 29.618 30.300 -0.021 0.000 0.858 160 R HN 0.293 nan 8.270 nan 0.000 0.435 161 T N 1.845 116.383 114.554 -0.026 0.000 2.708 161 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 161 T C 1.917 176.607 174.700 -0.017 0.000 1.037 161 T CA 1.105 63.188 62.100 -0.028 0.000 1.146 161 T CB -0.224 68.601 68.868 -0.072 0.000 0.865 161 T HN 0.115 nan 8.240 nan 0.000 0.435 162 L N 0.320 121.523 121.223 -0.034 0.000 2.043 162 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 162 L C 2.959 179.841 176.870 0.020 0.000 1.075 162 L CA 1.513 56.338 54.840 -0.025 0.000 0.752 162 L CB -0.522 41.514 42.059 -0.038 0.000 0.891 162 L HN 0.175 nan 8.230 nan 0.000 0.432 163 R N -0.568 119.952 120.500 0.032 0.000 2.081 163 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 163 R C 2.273 178.767 176.300 0.323 0.000 1.131 163 R CA 1.354 57.516 56.100 0.104 0.000 0.960 163 R CB -0.386 29.866 30.300 -0.080 0.000 0.856 163 R HN 0.178 nan 8.270 nan 0.000 0.436 164 V N 1.501 121.573 119.914 0.262 0.000 2.343 164 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 164 V C 2.324 178.477 176.094 0.097 0.000 1.051 164 V CA 1.673 64.095 62.300 0.203 0.000 1.036 164 V CB -0.402 31.489 31.823 0.114 0.000 0.654 164 V HN 0.312 nan 8.190 nan 0.000 0.451 165 L N 0.019 121.278 121.223 0.061 0.000 2.017 165 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 165 L C 2.475 179.372 176.870 0.045 0.000 1.073 165 L CA 1.678 56.530 54.840 0.021 0.000 0.745 165 L CB -0.760 41.264 42.059 -0.057 0.000 0.894 165 L HN 0.413 nan 8.230 nan 0.000 0.432 166 N N 0.045 118.782 118.700 0.062 0.000 2.223 166 N HA -0.173 4.566 4.740 -0.001 0.000 0.185 166 N C 1.924 177.503 175.510 0.115 0.000 1.016 166 N CA 0.963 54.059 53.050 0.077 0.000 0.863 166 N CB -0.089 38.440 38.487 0.069 0.000 0.983 166 N HN 0.326 nan 8.380 nan 0.000 0.429 167 L N 1.485 122.795 121.223 0.145 0.000 1.956 167 L HA -0.185 4.154 4.340 -0.001 0.000 0.216 167 L C 2.356 179.313 176.870 0.144 0.000 1.073 167 L CA 1.805 56.707 54.840 0.104 0.000 0.762 167 L CB -0.446 41.545 42.059 -0.114 0.000 0.889 167 L HN 0.052 nan 8.230 nan 0.000 0.433 168 V N -3.591 116.362 119.914 0.065 0.000 2.667 168 V HA -0.186 3.933 4.120 -0.001 0.000 0.252 168 V C 2.234 178.384 176.094 0.092 0.000 1.065 168 V CA 1.577 63.908 62.300 0.052 0.000 1.083 168 V CB -0.702 31.114 31.823 -0.011 0.000 0.692 168 V HN 0.520 nan 8.190 nan 0.000 0.468 169 E N 1.317 121.571 120.200 0.090 0.000 2.130 169 E HA -0.286 4.064 4.350 -0.001 0.000 0.196 169 E C 1.875 178.527 176.600 0.088 0.000 0.998 169 E CA 1.802 58.246 56.400 0.074 0.000 0.806 169 E CB -0.113 29.642 29.700 0.092 0.000 0.738 169 E HN 0.688 nan 8.360 nan 0.000 0.459 170 N N -0.734 118.040 118.700 0.123 0.000 2.453 170 N HA -0.132 4.607 4.740 -0.001 0.000 0.183 170 N C 0.567 176.073 175.510 -0.007 0.000 1.041 170 N CA 0.801 53.883 53.050 0.053 0.000 0.900 170 N CB -0.141 38.361 38.487 0.025 0.000 0.961 170 N HN 0.344 nan 8.380 nan 0.000 0.443 171 W N 0.490 121.752 121.300 -0.064 0.000 3.177 171 W HA 0.377 5.036 4.660 -0.001 0.000 0.309 171 W C -0.008 176.465 176.519 -0.077 0.000 1.224 171 W CA -0.373 56.934 57.345 -0.064 0.000 1.718 171 W CB 0.096 29.513 29.460 -0.072 0.000 1.078 171 W HN -0.182 nan 8.180 nan 0.000 0.618 172 L N 1.686 122.948 121.223 0.066 0.000 2.292 172 L HA 0.322 4.661 4.340 -0.001 0.000 0.284 172 L C 1.042 177.939 176.870 0.044 0.000 1.065 172 L CA -0.327 54.476 54.840 -0.061 0.000 0.806 172 L CB 0.914 42.699 42.059 -0.456 0.000 1.175 172 L HN -0.160 nan 8.230 nan 0.000 0.431 173 S N 1.505 117.260 115.700 0.092 0.000 2.638 173 S HA 0.327 4.796 4.470 -0.001 0.000 0.256 173 S C 0.727 175.452 174.600 0.209 0.000 1.089 173 S CA -0.635 57.649 58.200 0.141 0.000 1.020 173 S CB 0.417 63.667 63.200 0.082 0.000 1.252 173 S HN 0.590 nan 8.310 nan 0.000 0.542 174 N N 2.582 121.368 118.700 0.144 0.000 2.109 174 N HA 0.000 4.739 4.740 -0.001 0.000 0.188 174 N C 0.259 175.854 175.510 0.142 0.000 1.034 174 N CA 1.343 54.474 53.050 0.134 0.000 0.846 174 N CB -0.257 38.274 38.487 0.074 0.000 1.010 174 N HN 0.758 nan 8.380 nan 0.000 0.425 175 N N -0.589 118.172 118.700 0.101 0.000 2.599 175 N HA 0.038 4.777 4.740 -0.001 0.000 0.309 175 N C -1.068 174.475 175.510 0.055 0.000 1.743 175 N CA -0.299 52.794 53.050 0.072 0.000 0.918 175 N CB -0.008 38.500 38.487 0.036 0.000 1.339 175 N HN -0.047 nan 8.380 nan 0.000 0.493 176 T N -0.135 114.477 114.554 0.097 0.000 2.856 176 T HA 0.164 4.513 4.350 -0.001 0.000 0.292 176 T C -0.004 174.725 174.700 0.048 0.000 0.980 176 T CA -0.288 61.860 62.100 0.080 0.000 1.091 176 T CB 0.718 69.647 68.868 0.101 0.000 0.936 176 T HN 0.112 nan 8.240 nan 0.000 0.503 177 Q N 3.000 122.779 119.800 -0.036 0.000 2.373 177 Q HA 0.436 4.775 4.340 -0.001 0.000 0.255 177 Q C -0.431 175.516 176.000 -0.090 0.000 0.980 177 Q CA 0.107 55.810 55.803 -0.168 0.000 0.882 177 Q CB 0.784 29.438 28.738 -0.139 0.000 1.249 177 Q HN 0.761 nan 8.270 nan 0.000 0.438 178 F N -1.602 118.211 119.950 -0.229 0.000 2.665 178 F HA 0.569 5.096 4.527 -0.001 0.000 0.308 178 F C -1.341 174.281 175.800 -0.297 0.000 1.112 178 F CA -1.259 56.574 58.000 -0.279 0.000 0.972 178 F CB 1.038 39.791 39.000 -0.410 0.000 1.295 178 F HN 0.458 nan 8.300 nan 0.000 0.440 179 C N 3.955 123.296 119.300 0.068 0.000 2.679 179 C HA 0.822 5.281 4.460 -0.001 0.000 0.354 179 C C -1.646 173.492 174.990 0.246 0.000 1.067 179 C CA -0.345 58.676 59.018 0.005 0.000 1.317 179 C CB 0.416 27.988 27.740 -0.280 0.000 1.843 179 C HN 0.865 nan 8.230 nan 0.000 0.459 180 V N 6.303 126.405 119.914 0.314 0.000 2.531 180 V HA 0.437 4.556 4.120 -0.001 0.000 0.301 180 V C 0.044 176.292 176.094 0.257 0.000 1.034 180 V CA -0.652 61.832 62.300 0.307 0.000 0.865 180 V CB 1.790 33.767 31.823 0.258 0.000 0.995 180 V HN 0.837 nan 8.190 nan 0.000 0.424 181 K N 3.466 123.925 120.400 0.100 0.000 2.412 181 K HA 0.325 4.644 4.320 -0.001 0.000 0.281 181 K C -0.733 175.751 176.600 -0.194 0.000 1.027 181 K CA -0.148 55.889 56.287 -0.417 0.000 0.989 181 K CB 0.886 33.184 32.500 -0.338 0.000 0.935 181 K HN 0.502 nan 8.250 nan 0.000 0.475 182 V N 7.993 127.770 119.914 -0.228 0.000 2.240 182 V HA 0.003 4.122 4.120 -0.001 0.000 0.265 182 V C 1.429 177.465 176.094 -0.097 0.000 1.073 182 V CA -0.415 61.825 62.300 -0.101 0.000 0.857 182 V CB 0.580 32.375 31.823 -0.047 0.000 1.114 182 V HN 0.936 nan 8.190 nan 0.000 0.469 183 L N 2.630 123.806 121.223 -0.078 0.000 1.997 183 L HA -0.118 4.221 4.340 -0.001 0.000 0.216 183 L C 1.042 177.905 176.870 -0.013 0.000 1.074 183 L CA 2.071 56.890 54.840 -0.036 0.000 0.763 183 L CB 0.135 42.185 42.059 -0.015 0.000 0.890 183 L HN 0.745 nan 8.230 nan 0.000 0.434 184 N N -0.536 118.112 118.700 -0.087 0.000 2.664 184 N HA 0.205 4.945 4.740 -0.001 0.000 0.257 184 N C -2.159 173.168 175.510 -0.304 0.000 1.108 184 N CA -1.701 51.219 53.050 -0.217 0.000 0.822 184 N CB 1.365 39.663 38.487 -0.316 0.000 1.199 184 N HN 0.067 nan 8.380 nan 0.000 0.529 185 P HA 0.019 nan 4.420 nan 0.000 0.245 185 P C 0.589 177.796 177.300 -0.156 0.000 1.206 185 P CA 0.479 63.498 63.100 -0.134 0.000 0.781 185 P CB -0.183 31.518 31.700 0.002 0.000 0.994 186 Y N -3.266 116.905 120.300 -0.215 0.000 2.478 186 Y HA 0.376 4.926 4.550 -0.001 0.000 0.261 186 Y C 1.039 176.883 175.900 -0.093 0.000 1.127 186 Y CA -0.673 57.309 58.100 -0.197 0.000 1.288 186 Y CB -0.749 37.504 38.460 -0.345 0.000 1.084 186 Y HN -0.293 nan 8.280 nan 0.000 0.530 187 M N 1.788 121.184 119.600 -0.339 0.000 2.228 187 M HA 0.096 4.575 4.480 -0.001 0.000 0.351 187 M C 1.410 177.661 176.300 -0.081 0.000 1.233 187 M CA 0.276 55.478 55.300 -0.163 0.000 1.129 187 M CB 1.154 33.612 32.600 -0.236 0.000 1.604 187 M HN 0.364 nan 8.290 nan 0.000 0.457 188 S N 1.854 117.540 115.700 -0.024 0.000 2.380 188 S HA -0.190 4.279 4.470 -0.001 0.000 0.229 188 S C 1.847 176.423 174.600 -0.040 0.000 1.043 188 S CA 1.940 60.129 58.200 -0.019 0.000 1.038 188 S CB -0.525 62.674 63.200 -0.002 0.000 0.872 188 S HN 0.874 nan 8.310 nan 0.000 0.456 189 S N 1.490 117.161 115.700 -0.050 0.000 2.399 189 S HA -0.044 4.425 4.470 -0.001 0.000 0.231 189 S C 1.835 176.390 174.600 -0.074 0.000 1.022 189 S CA 1.103 59.269 58.200 -0.056 0.000 0.983 189 S CB -0.761 62.407 63.200 -0.053 0.000 0.803 189 S HN 0.345 nan 8.310 nan 0.000 0.480 190 V N 2.198 122.054 119.914 -0.097 0.000 2.488 190 V HA -0.042 4.077 4.120 -0.001 0.000 0.246 190 V C 2.511 178.537 176.094 -0.113 0.000 1.046 190 V CA 1.015 63.245 62.300 -0.117 0.000 1.053 190 V CB -0.700 31.034 31.823 -0.149 0.000 0.679 190 V HN 0.445 nan 8.190 nan 0.000 0.458 191 I N 0.382 120.898 120.570 -0.089 0.000 2.163 191 I HA -0.269 3.900 4.170 -0.001 0.000 0.243 191 I C 2.571 178.644 176.117 -0.073 0.000 1.085 191 I CA 1.986 63.244 61.300 -0.070 0.000 1.347 191 I CB -1.020 36.959 38.000 -0.035 0.000 1.044 191 I HN 0.499 nan 8.210 nan 0.000 0.408 192 E N 1.228 121.390 120.200 -0.062 0.000 2.085 192 E HA -0.301 4.048 4.350 -0.001 0.000 0.194 192 E C 2.161 178.717 176.600 -0.075 0.000 0.994 192 E CA 1.670 58.037 56.400 -0.056 0.000 0.801 192 E CB 0.080 29.754 29.700 -0.043 0.000 0.743 192 E HN 0.182 nan 8.360 nan 0.000 0.453 193 K N 0.094 120.438 120.400 -0.093 0.000 2.057 193 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 193 K C 2.039 178.530 176.600 -0.182 0.000 1.050 193 K CA 1.290 57.507 56.287 -0.117 0.000 0.935 193 K CB -0.127 32.305 32.500 -0.114 0.000 0.715 193 K HN 0.111 nan 8.250 nan 0.000 0.439 194 M N 0.756 120.225 119.600 -0.218 0.000 2.175 194 M HA -0.080 4.399 4.480 -0.001 0.000 0.264 194 M C 1.805 177.959 176.300 -0.243 0.000 1.063 194 M CA 1.556 56.656 55.300 -0.332 0.000 1.119 194 M CB -0.756 31.665 32.600 -0.298 0.000 1.377 194 M HN 0.243 nan 8.290 nan 0.000 0.415 195 E N 0.117 120.235 120.200 -0.135 0.000 2.058 195 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 195 E C 2.036 178.601 176.600 -0.059 0.000 0.997 195 E CA 1.574 57.930 56.400 -0.073 0.000 0.801 195 E CB -0.118 29.556 29.700 -0.045 0.000 0.746 195 E HN 0.508 nan 8.360 nan 0.000 0.450 196 A N 0.921 123.700 122.820 -0.068 0.000 1.877 196 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 196 A C 2.190 179.754 177.584 -0.034 0.000 1.186 196 A CA 1.120 53.131 52.037 -0.043 0.000 0.620 196 A CB -0.674 18.301 19.000 -0.042 0.000 0.822 196 A HN 0.152 nan 8.150 nan 0.000 0.443 197 L N -0.913 120.247 121.223 -0.106 0.000 2.083 197 L HA -0.240 4.099 4.340 -0.001 0.000 0.209 197 L C 2.881 179.818 176.870 0.111 0.000 1.083 197 L CA 1.744 56.539 54.840 -0.076 0.000 0.752 197 L CB -0.431 41.325 42.059 -0.505 0.000 0.899 197 L HN 0.595 nan 8.230 nan 0.000 0.433 198 Q N 0.153 119.968 119.800 0.025 0.000 2.119 198 Q HA -0.206 4.134 4.340 -0.001 0.000 0.201 198 Q C 2.351 178.456 176.000 0.176 0.000 0.972 198 Q CA 1.326 57.251 55.803 0.202 0.000 0.847 198 Q CB 0.119 28.925 28.738 0.113 0.000 0.903 198 Q HN 0.388 nan 8.270 nan 0.000 0.433 199 R N 0.169 120.720 120.500 0.085 0.000 2.091 199 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 199 R C 2.335 178.656 176.300 0.035 0.000 1.136 199 R CA 1.647 57.779 56.100 0.053 0.000 0.959 199 R CB -0.132 30.180 30.300 0.020 0.000 0.856 199 R HN 0.115 nan 8.270 nan 0.000 0.437 200 K N -0.675 119.734 120.400 0.015 0.000 2.167 200 K HA -0.102 4.217 4.320 -0.001 0.000 0.203 200 K C 0.554 176.960 176.600 -0.324 0.000 1.052 200 K CA 1.366 57.557 56.287 -0.159 0.000 0.956 200 K CB 0.253 32.658 32.500 -0.159 0.000 0.735 200 K HN 0.323 nan 8.250 nan 0.000 0.451 201 H N -1.786 117.439 119.070 0.259 0.000 3.398 201 H HA 0.238 4.793 4.556 -0.001 0.000 0.260 201 H C 0.367 175.942 175.328 0.411 0.000 1.189 201 H CA -0.037 56.213 56.048 0.336 0.000 1.145 201 H CB 1.484 31.461 29.762 0.359 0.000 1.599 201 H HN 0.415 nan 8.280 nan 0.000 0.615 202 G N 0.740 109.796 108.800 0.427 0.000 2.569 202 G HA2 0.038 3.997 3.960 -0.001 0.000 0.259 202 G HA3 0.038 3.997 3.960 -0.001 0.000 0.259 202 G C 0.634 175.850 174.900 0.527 0.000 1.263 202 G CA -0.111 45.200 45.100 0.352 0.000 0.928 202 G HN 1.176 nan 8.290 nan 0.000 0.572 203 G N -1.927 107.058 108.800 0.309 0.000 2.855 203 G HA2 0.462 4.421 3.960 -0.001 0.000 0.352 203 G HA3 0.462 4.421 3.960 -0.001 0.000 0.352 203 G C 0.220 175.372 174.900 0.420 0.000 1.415 203 G CA 1.056 46.319 45.100 0.272 0.000 0.871 203 G HN 2.921 nan 8.290 nan 0.000 0.543 204 A N -1.150 121.913 122.820 0.405 0.000 2.583 204 A HA 0.830 5.149 4.320 -0.001 0.000 0.289 204 A C -0.368 177.475 177.584 0.432 0.000 1.151 204 A CA -0.513 51.752 52.037 0.380 0.000 0.695 204 A CB 1.052 20.187 19.000 0.225 0.000 1.290 204 A HN 1.492 nan 8.150 nan 0.000 0.419 205 L N 0.958 122.364 121.223 0.305 0.000 2.319 205 L HA 0.531 4.870 4.340 -0.001 0.000 0.280 205 L C -0.811 176.218 176.870 0.265 0.000 1.099 205 L CA -0.482 54.524 54.840 0.276 0.000 0.828 205 L CB 1.019 43.186 42.059 0.180 0.000 1.150 205 L HN 0.402 nan 8.230 nan 0.000 0.442 206 V N 2.995 123.108 119.914 0.332 0.000 2.735 206 V HA 0.462 4.581 4.120 -0.001 0.000 0.310 206 V C -0.228 176.111 176.094 0.409 0.000 1.061 206 V CA -0.875 61.652 62.300 0.378 0.000 0.913 206 V CB 2.255 34.377 31.823 0.499 0.000 1.005 206 V HN 0.642 nan 8.190 nan 0.000 0.428 207 R N 2.951 123.600 120.500 0.248 0.000 2.254 207 R HA 0.343 4.682 4.340 -0.001 0.000 0.318 207 R C -0.295 175.910 176.300 -0.158 0.000 1.031 207 R CA 0.003 56.161 56.100 0.097 0.000 0.905 207 R CB 0.518 30.809 30.300 -0.016 0.000 1.050 207 R HN 0.826 nan 8.270 nan 0.000 0.456 208 N N 5.073 123.617 118.700 -0.260 0.000 2.419 208 N HA 0.253 4.992 4.740 -0.001 0.000 0.264 208 N C -1.724 173.347 175.510 -0.733 0.000 1.031 208 N CA -1.878 50.642 53.050 -0.884 0.000 0.951 208 N CB 1.238 39.327 38.487 -0.662 0.000 1.101 208 N HN 0.435 nan 8.380 nan 0.000 0.488 209 P HA -0.084 nan 4.420 nan 0.000 0.234 209 P C 0.746 177.787 177.300 -0.431 0.000 1.167 209 P CA 0.828 63.597 63.100 -0.552 0.000 0.763 209 P CB 0.267 31.680 31.700 -0.479 0.000 0.835 210 L N -1.087 119.852 121.223 -0.473 0.000 2.418 210 L HA 0.036 4.375 4.340 -0.001 0.000 0.218 210 L C 1.144 177.891 176.870 -0.205 0.000 1.125 210 L CA 0.272 54.928 54.840 -0.308 0.000 0.835 210 L CB -0.595 41.297 42.059 -0.279 0.000 0.953 210 L HN -0.159 nan 8.230 nan 0.000 0.454 211 S N 0.229 115.817 115.700 -0.187 0.000 2.558 211 S HA 0.127 4.596 4.470 -0.001 0.000 0.288 211 S C 0.427 174.949 174.600 -0.129 0.000 1.318 211 S CA -0.307 57.841 58.200 -0.086 0.000 1.056 211 S CB 0.495 63.676 63.200 -0.032 0.000 0.853 211 S HN 0.125 nan 8.310 nan 0.000 0.505 212 R N 2.179 122.627 120.500 -0.085 0.000 2.560 212 R HA 0.270 4.609 4.340 -0.001 0.000 0.270 212 R C 1.255 177.471 176.300 -0.139 0.000 1.074 212 R CA -0.399 55.626 56.100 -0.124 0.000 1.140 212 R CB 0.129 30.384 30.300 -0.074 0.000 1.073 212 R HN 0.485 nan 8.270 nan 0.000 0.527 213 N N -0.165 118.375 118.700 -0.267 0.000 2.459 213 N HA -0.117 4.622 4.740 -0.001 0.000 0.181 213 N C 0.792 176.331 175.510 0.050 0.000 1.046 213 N CA 1.201 54.048 53.050 -0.339 0.000 0.904 213 N CB -0.059 37.840 38.487 -0.981 0.000 0.964 213 N HN 0.592 nan 8.380 nan 0.000 0.444 214 S N -1.417 114.344 115.700 0.102 0.000 2.607 214 S HA 0.013 4.482 4.470 -0.001 0.000 0.224 214 S C 0.902 175.825 174.600 0.538 0.000 0.969 214 S CA 0.044 58.489 58.200 0.409 0.000 0.927 214 S CB 0.008 63.400 63.200 0.320 0.000 0.772 214 S HN 0.139 nan 8.310 nan 0.000 0.533 215 T N 0.230 115.021 114.554 0.395 0.000 2.876 215 T HA 0.306 4.655 4.350 -0.001 0.000 0.289 215 T C -0.356 174.468 174.700 0.206 0.000 1.014 215 T CA -0.701 61.629 62.100 0.383 0.000 0.986 215 T CB 1.309 70.315 68.868 0.229 0.000 1.021 215 T HN 0.287 nan 8.240 nan 0.000 0.458 216 H N 3.021 122.171 119.070 0.133 0.000 2.524 216 H HA 0.198 4.753 4.556 -0.001 0.000 0.280 216 H C 0.572 175.902 175.328 0.004 0.000 1.018 216 H CA -0.025 55.958 56.048 -0.107 0.000 1.165 216 H CB 0.272 30.011 29.762 -0.039 0.000 1.411 216 H HN 0.771 nan 8.280 nan 0.000 0.569 217 E N 1.044 121.337 120.200 0.155 0.000 2.529 217 E HA 0.041 4.391 4.350 -0.001 0.000 0.259 217 E C -0.594 176.058 176.600 0.087 0.000 0.966 217 E CA 0.367 56.811 56.400 0.073 0.000 0.937 217 E CB 0.706 30.417 29.700 0.017 0.000 0.923 217 E HN 0.240 nan 8.360 nan 0.000 0.468 218 M N 2.494 122.131 119.600 0.061 0.000 2.644 218 M HA 0.377 4.856 4.480 -0.001 0.000 0.304 218 M C -1.403 174.934 176.300 0.062 0.000 1.215 218 M CA -0.971 54.429 55.300 0.166 0.000 0.871 218 M CB 2.000 34.716 32.600 0.192 0.000 1.740 218 M HN 0.469 nan 8.290 nan 0.000 0.464 219 Y N 0.002 120.444 120.300 0.236 0.000 2.335 219 Y HA 0.275 4.824 4.550 -0.001 0.000 0.338 219 Y C -0.835 175.189 175.900 0.207 0.000 0.977 219 Y CA -0.356 57.844 58.100 0.166 0.000 1.114 219 Y CB 1.060 39.490 38.460 -0.050 0.000 1.182 219 Y HN 0.599 nan 8.280 nan 0.000 0.463 220 W N 6.948 128.340 121.300 0.154 0.000 2.585 220 W HA 0.474 5.133 4.660 -0.001 0.000 0.337 220 W C -0.877 175.805 176.519 0.272 0.000 1.226 220 W CA -1.225 56.238 57.345 0.196 0.000 1.463 220 W CB -0.119 29.429 29.460 0.146 0.000 1.458 220 W HN 0.263 nan 8.180 nan 0.000 0.458 221 V N 4.024 124.016 119.914 0.130 0.000 2.547 221 V HA 0.474 4.593 4.120 -0.001 0.000 0.299 221 V C 1.045 176.846 176.094 -0.488 0.000 1.040 221 V CA -0.146 62.027 62.300 -0.211 0.000 0.913 221 V CB 1.285 32.976 31.823 -0.220 0.000 0.992 221 V HN 0.562 nan 8.190 nan 0.000 0.449 222 S N 2.537 117.597 115.700 -1.067 0.000 2.383 222 S HA -0.090 4.380 4.470 -0.001 0.000 0.227 222 S C 0.861 175.151 174.600 -0.516 0.000 1.026 222 S CA 1.066 58.463 58.200 -1.338 0.000 0.981 222 S CB -0.665 61.583 63.200 -1.587 0.000 0.818 222 S HN 0.837 nan 8.310 nan 0.000 0.472 223 N N 2.795 121.291 118.700 -0.339 0.000 3.324 223 N HA 0.681 5.420 4.740 -0.001 0.000 0.302 223 N C -0.506 174.952 175.510 -0.086 0.000 1.360 223 N CA 0.210 53.154 53.050 -0.176 0.000 1.190 223 N CB 0.570 38.965 38.487 -0.154 0.000 1.462 223 N HN 0.582 nan 8.380 nan 0.000 0.532 224 A N -0.253 122.543 122.820 -0.040 0.000 2.612 224 A HA 0.778 5.097 4.320 -0.001 0.000 0.293 224 A C -0.736 176.892 177.584 0.073 0.000 1.075 224 A CA -0.641 51.413 52.037 0.030 0.000 0.680 224 A CB 0.960 20.000 19.000 0.067 0.000 1.279 224 A HN 0.201 nan 8.150 nan 0.000 0.411 225 S N -0.551 115.197 115.700 0.079 0.000 2.632 225 S HA 0.995 5.464 4.470 -0.001 0.000 0.289 225 S C -0.147 174.510 174.600 0.096 0.000 1.115 225 S CA -0.498 57.757 58.200 0.091 0.000 0.889 225 S CB 1.799 65.039 63.200 0.065 0.000 1.116 225 S HN 2.613 nan 8.310 nan 0.000 0.486 226 G N 1.110 109.967 108.800 0.095 0.000 2.249 226 G HA2 0.103 4.062 3.960 -0.001 0.000 0.252 226 G HA3 0.103 4.062 3.960 -0.001 0.000 0.252 226 G C -1.215 173.736 174.900 0.085 0.000 1.697 226 G CA -1.123 44.030 45.100 0.088 0.000 0.916 226 G HN 0.877 nan 8.290 nan 0.000 0.725 227 N N 1.604 120.344 118.700 0.066 0.000 2.359 227 N HA 0.021 4.760 4.740 -0.001 0.000 0.261 227 N C 1.554 177.098 175.510 0.057 0.000 1.267 227 N CA 0.131 53.214 53.050 0.055 0.000 0.864 227 N CB 0.534 39.047 38.487 0.044 0.000 1.063 227 N HN 0.418 nan 8.380 nan 0.000 0.474 228 I N 4.006 124.603 120.570 0.044 0.000 2.142 228 I HA -0.292 3.877 4.170 -0.001 0.000 0.240 228 I C 2.234 178.373 176.117 0.037 0.000 1.078 228 I CA 0.940 62.260 61.300 0.034 0.000 1.343 228 I CB -0.044 37.954 38.000 -0.003 0.000 1.046 228 I HN 0.444 nan 8.210 nan 0.000 0.405 229 V N -0.029 119.903 119.914 0.030 0.000 2.287 229 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 229 V C 2.483 178.605 176.094 0.046 0.000 1.053 229 V CA 2.328 64.649 62.300 0.035 0.000 1.027 229 V CB -0.618 31.221 31.823 0.028 0.000 0.646 229 V HN 0.394 nan 8.190 nan 0.000 0.447 230 S N 0.462 116.189 115.700 0.046 0.000 2.368 230 S HA -0.170 4.299 4.470 -0.001 0.000 0.224 230 S C 2.230 176.864 174.600 0.056 0.000 1.029 230 S CA 1.568 59.796 58.200 0.047 0.000 0.988 230 S CB -0.353 62.873 63.200 0.043 0.000 0.838 230 S HN 0.826 nan 8.310 nan 0.000 0.462 231 S N 1.468 117.208 115.700 0.067 0.000 2.382 231 S HA -0.053 4.416 4.470 -0.001 0.000 0.228 231 S C 1.871 176.527 174.600 0.092 0.000 1.027 231 S CA 1.093 59.342 58.200 0.081 0.000 0.991 231 S CB -0.721 62.539 63.200 0.099 0.000 0.823 231 S HN 0.270 nan 8.310 nan 0.000 0.469 232 V N 3.196 123.170 119.914 0.100 0.000 2.270 232 V HA -0.151 3.968 4.120 -0.001 0.000 0.245 232 V C 2.615 178.797 176.094 0.147 0.000 1.043 232 V CA 1.977 64.365 62.300 0.146 0.000 1.014 232 V CB -1.129 30.760 31.823 0.109 0.000 0.645 232 V HN 0.454 nan 8.190 nan 0.000 0.447 233 N N -0.059 118.696 118.700 0.091 0.000 2.091 233 N HA -0.238 4.501 4.740 -0.001 0.000 0.193 233 N C 1.790 177.326 175.510 0.044 0.000 1.021 233 N CA 1.850 54.940 53.050 0.066 0.000 0.862 233 N CB -0.436 38.082 38.487 0.050 0.000 1.018 233 N HN 0.410 nan 8.380 nan 0.000 0.429 234 M N -0.018 119.604 119.600 0.037 0.000 2.106 234 M HA -0.165 4.314 4.480 -0.001 0.000 0.259 234 M C 1.503 177.784 176.300 -0.031 0.000 1.068 234 M CA 1.261 56.568 55.300 0.011 0.000 1.100 234 M CB -0.118 32.495 32.600 0.021 0.000 1.351 234 M HN 0.078 nan 8.290 nan 0.000 0.404 235 I N -0.619 119.925 120.570 -0.043 0.000 2.286 235 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 235 I C 2.411 178.333 176.117 -0.325 0.000 1.104 235 I CA 1.169 62.352 61.300 -0.195 0.000 1.397 235 I CB -1.558 36.314 38.000 -0.212 0.000 1.072 235 I HN 0.216 nan 8.210 nan 0.000 0.417 236 S N 1.039 116.677 115.700 -0.104 0.000 2.365 236 S HA -0.206 4.263 4.470 -0.001 0.000 0.225 236 S C 2.103 176.637 174.600 -0.110 0.000 1.039 236 S CA 1.337 59.491 58.200 -0.076 0.000 1.033 236 S CB -0.352 62.895 63.200 0.078 0.000 0.887 236 S HN 0.408 nan 8.310 nan 0.000 0.447 237 R N 0.561 121.032 120.500 -0.049 0.000 2.073 237 R HA -0.033 4.307 4.340 -0.001 0.000 0.234 237 R C 2.571 178.840 176.300 -0.052 0.000 1.134 237 R CA 1.582 57.670 56.100 -0.019 0.000 0.952 237 R CB -0.415 29.884 30.300 -0.001 0.000 0.850 237 R HN 0.428 nan 8.270 nan 0.000 0.433 238 M N 0.825 120.363 119.600 -0.104 0.000 2.080 238 M HA -0.202 4.277 4.480 -0.001 0.000 0.260 238 M C 1.981 178.184 176.300 -0.161 0.000 1.068 238 M CA 1.776 57.002 55.300 -0.122 0.000 1.109 238 M CB -0.078 32.432 32.600 -0.150 0.000 1.342 238 M HN 0.159 nan 8.290 nan 0.000 0.405 239 L N 0.067 121.120 121.223 -0.283 0.000 2.083 239 L HA -0.218 4.121 4.340 -0.001 0.000 0.209 239 L C 2.353 179.107 176.870 -0.194 0.000 1.083 239 L CA 1.096 55.740 54.840 -0.326 0.000 0.752 239 L CB -0.585 40.993 42.059 -0.802 0.000 0.899 239 L HN 0.379 nan 8.230 nan 0.000 0.433 240 I N -0.167 120.374 120.570 -0.049 0.000 2.202 240 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 240 I C 2.191 178.390 176.117 0.136 0.000 1.091 240 I CA 1.009 62.409 61.300 0.166 0.000 1.368 240 I CB -0.407 37.746 38.000 0.255 0.000 1.058 240 I HN 0.300 nan 8.210 nan 0.000 0.410 241 N N 1.048 119.786 118.700 0.063 0.000 2.132 241 N HA -0.206 4.533 4.740 -0.001 0.000 0.191 241 N C 1.822 177.376 175.510 0.073 0.000 1.015 241 N CA 1.335 54.423 53.050 0.063 0.000 0.864 241 N CB -0.394 38.106 38.487 0.021 0.000 1.006 241 N HN 0.377 nan 8.380 nan 0.000 0.430 242 R N -0.593 119.930 120.500 0.038 0.000 2.235 242 R HA 0.049 4.389 4.340 -0.001 0.000 0.213 242 R C 1.515 177.966 176.300 0.252 0.000 1.059 242 R CA 0.296 56.450 56.100 0.090 0.000 0.997 242 R CB -0.225 30.076 30.300 0.002 0.000 0.884 242 R HN 0.164 nan 8.270 nan 0.000 0.462 243 F N 0.718 120.826 119.950 0.263 0.000 2.202 243 F HA -0.213 4.313 4.527 -0.002 0.000 0.301 243 F C 2.712 178.546 175.800 0.057 0.000 1.082 243 F CA 1.753 59.779 58.000 0.042 0.000 1.313 243 F CB -0.834 38.101 39.000 -0.108 0.000 1.024 243 F HN 0.101 nan 8.300 nan 0.000 0.495 244 T N -2.993 111.702 114.554 0.235 0.000 3.067 244 T HA 0.068 4.417 4.350 -0.001 0.000 0.257 244 T C 0.896 175.659 174.700 0.105 0.000 1.105 244 T CA -0.023 62.161 62.100 0.141 0.000 1.104 244 T CB -0.406 68.528 68.868 0.109 0.000 0.925 244 T HN -0.003 nan 8.240 nan 0.000 0.498 245 M N 2.288 121.954 119.600 0.111 0.000 2.249 245 M HA 0.304 4.783 4.480 -0.001 0.000 0.340 245 M C 0.133 176.468 176.300 0.059 0.000 1.166 245 M CA 0.159 55.505 55.300 0.077 0.000 1.115 245 M CB 0.371 33.008 32.600 0.061 0.000 1.606 245 M HN -0.010 nan 8.290 nan 0.000 0.448 246 R N 1.797 122.325 120.500 0.046 0.000 2.561 246 R HA 0.305 4.644 4.340 -0.001 0.000 0.297 246 R C -0.284 176.045 176.300 0.048 0.000 0.969 246 R CA -0.592 55.496 56.100 -0.021 0.000 0.879 246 R CB 1.145 31.464 30.300 0.032 0.000 1.178 246 R HN 0.852 nan 8.270 nan 0.000 0.445 247 H N -0.486 118.608 119.070 0.040 0.000 2.791 247 H HA -0.167 4.388 4.556 -0.001 0.000 0.302 247 H C -0.247 175.096 175.328 0.024 0.000 1.198 247 H CA 0.695 56.761 56.048 0.030 0.000 1.145 247 H CB -0.841 28.936 29.762 0.024 0.000 1.385 247 H HN 0.194 nan 8.280 nan 0.000 0.409 248 K N 1.739 122.185 120.400 0.076 0.000 2.118 248 K HA 0.527 4.846 4.320 -0.001 0.000 0.254 248 K C 0.501 177.115 176.600 0.024 0.000 0.961 248 K CA -0.562 55.754 56.287 0.048 0.000 0.876 248 K CB 1.576 34.093 32.500 0.029 0.000 1.077 248 K HN 0.460 nan 8.250 nan 0.000 0.440 249 K N -0.223 120.187 120.400 0.017 0.000 2.522 249 K HA 0.766 5.085 4.320 -0.001 0.000 0.275 249 K C -0.979 175.621 176.600 -0.001 0.000 1.006 249 K CA -1.176 55.118 56.287 0.012 0.000 0.890 249 K CB 1.155 33.682 32.500 0.045 0.000 1.475 249 K HN 0.429 nan 8.250 nan 0.000 0.441 250 A N 0.850 123.669 122.820 -0.002 0.000 2.425 250 A HA 0.332 4.651 4.320 -0.001 0.000 0.242 250 A C 0.149 177.746 177.584 0.022 0.000 1.077 250 A CA 0.235 52.242 52.037 -0.050 0.000 0.781 250 A CB -0.125 18.791 19.000 -0.140 0.000 1.020 250 A HN 0.713 nan 8.150 nan 0.000 0.494 251 T N -0.344 114.187 114.554 -0.038 0.000 2.794 251 T HA 0.610 4.959 4.350 -0.001 0.000 0.280 251 T C -0.666 174.017 174.700 -0.028 0.000 0.987 251 T CA -0.356 61.764 62.100 0.034 0.000 0.993 251 T CB 0.471 69.346 68.868 0.011 0.000 0.939 251 T HN 0.370 nan 8.240 nan 0.000 0.449 252 Y N 1.536 121.821 120.300 -0.025 0.000 2.354 252 Y HA 0.518 5.067 4.550 -0.001 0.000 0.322 252 Y C 0.885 176.775 175.900 -0.016 0.000 1.253 252 Y CA -0.688 57.399 58.100 -0.022 0.000 1.272 252 Y CB 1.344 39.794 38.460 -0.017 0.000 1.255 252 Y HN 0.853 nan 8.280 nan 0.000 0.500 253 E N 1.551 121.815 120.200 0.107 0.000 2.383 253 E HA 0.551 4.900 4.350 -0.001 0.000 0.275 253 E C -3.168 173.483 176.600 0.084 0.000 0.918 253 E CA -2.669 53.773 56.400 0.070 0.000 0.764 253 E CB 2.280 31.991 29.700 0.018 0.000 1.252 253 E HN 0.173 nan 8.360 nan 0.000 0.449 254 P HA 0.050 nan 4.420 nan 0.000 0.270 254 P C -0.644 176.689 177.300 0.056 0.000 1.223 254 P CA -0.139 62.997 63.100 0.060 0.000 0.785 254 P CB 0.462 32.187 31.700 0.042 0.000 0.923 255 D N 0.208 120.646 120.400 0.063 0.000 2.360 255 D HA 0.079 4.718 4.640 -0.001 0.000 0.242 255 D C -0.473 175.869 176.300 0.070 0.000 1.184 255 D CA -0.179 53.861 54.000 0.066 0.000 0.930 255 D CB 0.582 41.430 40.800 0.080 0.000 1.161 255 D HN -0.049 nan 8.370 nan 0.000 0.447 256 V N 1.998 121.960 119.914 0.080 0.000 2.585 256 V HA 0.058 4.177 4.120 -0.001 0.000 0.296 256 V C 0.591 176.766 176.094 0.135 0.000 1.035 256 V CA -0.289 62.076 62.300 0.108 0.000 1.084 256 V CB 0.824 32.725 31.823 0.130 0.000 0.953 256 V HN 0.435 nan 8.190 nan 0.000 0.483 257 D N 4.111 124.585 120.400 0.123 0.000 2.347 257 D HA 0.268 4.907 4.640 -0.001 0.000 0.235 257 D C 0.519 176.917 176.300 0.164 0.000 1.149 257 D CA -0.166 53.911 54.000 0.129 0.000 0.850 257 D CB 1.392 42.238 40.800 0.076 0.000 1.061 257 D HN 0.526 nan 8.370 nan 0.000 0.487 258 L N 3.314 124.649 121.223 0.187 0.000 2.592 258 L HA 0.245 4.584 4.340 -0.001 0.000 0.227 258 L C 1.641 178.617 176.870 0.177 0.000 1.127 258 L CA 0.081 55.040 54.840 0.198 0.000 0.884 258 L CB -0.534 41.654 42.059 0.215 0.000 1.065 258 L HN 0.658 nan 8.230 nan 0.000 0.457 259 G N 1.085 109.984 108.800 0.164 0.000 2.552 259 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.265 259 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.265 259 G C -0.102 174.792 174.900 -0.009 0.000 1.234 259 G CA 0.015 45.175 45.100 0.100 0.000 0.944 259 G HN 0.543 nan 8.290 nan 0.000 0.568 260 S N -1.851 113.873 115.700 0.041 0.000 2.643 260 S HA 0.886 5.355 4.470 -0.001 0.000 0.270 260 S C 0.513 175.260 174.600 0.246 0.000 1.166 260 S CA 0.568 58.806 58.200 0.064 0.000 0.815 260 S CB 1.280 64.410 63.200 -0.116 0.000 1.139 260 S HN 3.204 nan 8.310 nan 0.000 0.472 261 G N 0.599 109.572 108.800 0.288 0.000 2.758 261 G HA2 0.275 4.234 3.960 -0.001 0.000 0.686 261 G HA3 0.275 4.234 3.960 -0.001 0.000 0.686 261 G C -0.117 174.947 174.900 0.273 0.000 1.389 261 G CA -0.102 45.189 45.100 0.318 0.000 0.845 261 G HN 2.141 nan 8.290 nan 0.000 0.572 262 T N -1.173 113.437 114.554 0.093 0.000 2.849 262 T HA 0.707 5.056 4.350 -0.001 0.000 0.284 262 T C 0.620 175.211 174.700 -0.183 0.000 1.004 262 T CA -0.076 61.882 62.100 -0.238 0.000 1.021 262 T CB 1.355 70.043 68.868 -0.300 0.000 1.013 262 T HN 0.792 nan 8.240 nan 0.000 0.527 263 R N 1.192 121.490 120.500 -0.337 0.000 2.787 263 R HA 0.482 4.821 4.340 -0.001 0.000 0.271 263 R C -0.046 176.142 176.300 -0.185 0.000 0.993 263 R CA -0.898 55.040 56.100 -0.270 0.000 0.993 263 R CB 1.283 31.331 30.300 -0.421 0.000 1.155 263 R HN 0.713 nan 8.270 nan 0.000 0.486 264 N N 0.000 118.635 118.700 -0.108 0.000 1.763 264 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 264 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 264 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 264 N HN 0.000 nan 8.380 nan 0.000 0.667