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 3dr4_1_C DATA FIRST_RESID 4 DATA SEQUENCE LPRISVAAPR LDGNERDYVL ECMDTTWISS VGRFIVEFEK AFADYCGVKH DATA SEQUENCE AIACNNGTTA LHLALVAMGI GPGDEVIVPS LTYIASANSV TYCGATPVLV DATA SEQUENCE DNDPRTFNLD AAKLEALITP RTKAIMPVHL YGQICDMDPI LEVARRHNLL DATA SEQUENCE VIEDAAEAVG ATYRGKKSGS LGDCATFSFF GNAIITTGEG GMITTNDDDL DATA SEQUENCE AAKMRLLRGQ GMDPNRRYWF PIVGFNYRMT NIQAAIGLAQ LERVDEHLAA DATA SEQUENCE RERVVGWYEQ KLARLGNRVT KPHVALTGRH VFWMYTVRLG EGLSTTRDQV DATA SEQUENCE IKDLDALGIE SRPVFHPMHI MPPYAHLATD DLKIAEACGV DGLNLPTHAG DATA SEQUENCE LTEADIDRVI AALDQVLV 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.868 176.870 -0.004 0.000 1.165 4 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 4 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 5 P HA 0.346 nan 4.420 nan 0.000 0.271 5 P C -0.496 176.809 177.300 0.008 0.000 1.218 5 P CA -0.338 62.765 63.100 0.004 0.000 0.780 5 P CB 0.934 32.637 31.700 0.004 0.000 0.901 6 R N 1.290 121.799 120.500 0.015 0.000 2.582 6 R HA 0.435 4.775 4.340 -0.000 0.000 0.271 6 R C 0.145 176.466 176.300 0.035 0.000 1.078 6 R CA -0.664 55.449 56.100 0.021 0.000 1.127 6 R CB 0.501 30.815 30.300 0.024 0.000 1.038 6 R HN 0.508 nan 8.270 nan 0.000 0.500 7 I N 1.316 121.911 120.570 0.041 0.000 2.321 7 I HA 0.116 4.286 4.170 -0.000 0.000 0.291 7 I C 0.077 176.248 176.117 0.091 0.000 0.998 7 I CA -0.038 61.303 61.300 0.068 0.000 1.227 7 I CB 1.837 39.862 38.000 0.042 0.000 1.368 7 I HN 0.481 nan 8.210 nan 0.000 0.466 8 S N 4.105 119.888 115.700 0.139 0.000 2.586 8 S HA 0.123 4.593 4.470 -0.000 0.000 0.274 8 S C 0.920 175.621 174.600 0.167 0.000 1.281 8 S CA -0.611 57.654 58.200 0.110 0.000 1.035 8 S CB 2.111 65.331 63.200 0.032 0.000 0.962 8 S HN 0.532 nan 8.310 nan 0.000 0.512 9 V N 1.523 121.503 119.914 0.109 0.000 2.667 9 V HA 0.198 4.318 4.120 -0.000 0.000 0.252 9 V C 0.597 176.786 176.094 0.158 0.000 1.065 9 V CA 1.912 64.272 62.300 0.100 0.000 1.083 9 V CB -0.328 31.515 31.823 0.034 0.000 0.692 9 V HN 0.913 nan 8.190 nan 0.000 0.468 10 A N -1.457 121.436 122.820 0.122 0.000 2.610 10 A HA 0.923 5.243 4.320 -0.000 0.000 0.291 10 A C -0.935 176.508 177.584 -0.234 0.000 1.086 10 A CA -0.004 52.068 52.037 0.059 0.000 0.677 10 A CB 1.693 20.764 19.000 0.119 0.000 1.278 10 A HN 1.216 nan 8.150 nan 0.000 0.414 11 A N 0.626 123.225 122.820 -0.369 0.000 2.590 11 A HA 0.806 5.126 4.320 -0.000 0.000 0.296 11 A C -3.357 174.095 177.584 -0.220 0.000 1.050 11 A CA -0.984 50.819 52.037 -0.390 0.000 0.697 11 A CB 0.793 19.382 19.000 -0.686 0.000 1.277 11 A HN 0.622 nan 8.150 nan 0.000 0.411 12 P HA 0.637 nan 4.420 nan 0.000 0.276 12 P C -0.675 176.571 177.300 -0.091 0.000 1.244 12 P CA -0.347 62.680 63.100 -0.121 0.000 0.801 12 P CB 0.650 32.274 31.700 -0.127 0.000 1.006 13 R N 1.774 122.220 120.500 -0.090 0.000 2.415 13 R HA 0.361 4.701 4.340 -0.000 0.000 0.292 13 R C -0.924 175.406 176.300 0.051 0.000 1.295 13 R CA -0.142 55.967 56.100 0.014 0.000 1.137 13 R CB -0.748 29.610 30.300 0.097 0.000 1.135 13 R HN 0.342 nan 8.270 nan 0.000 0.560 14 L N 4.515 125.745 121.223 0.012 0.000 2.536 14 L HA 0.305 4.645 4.340 -0.000 0.000 0.242 14 L C 0.032 176.907 176.870 0.008 0.000 1.280 14 L CA -0.267 54.570 54.840 -0.005 0.000 1.221 14 L CB 0.236 42.265 42.059 -0.049 0.000 1.449 14 L HN 0.603 nan 8.230 nan 0.000 0.405 15 D N -0.683 119.752 120.400 0.058 0.000 2.670 15 D HA 0.243 4.883 4.640 -0.000 0.000 0.255 15 D C 0.588 176.872 176.300 -0.026 0.000 1.286 15 D CA -0.244 53.765 54.000 0.016 0.000 0.830 15 D CB 0.823 41.646 40.800 0.039 0.000 1.065 15 D HN 0.305 nan 8.370 nan 0.000 0.486 16 G N -0.053 108.717 108.800 -0.049 0.000 3.302 16 G HA2 0.122 4.082 3.960 -0.000 0.000 0.170 16 G HA3 0.122 4.082 3.960 -0.000 0.000 0.170 16 G C 0.378 175.172 174.900 -0.176 0.000 1.119 16 G CA -0.590 44.450 45.100 -0.100 0.000 0.826 16 G HN 0.059 nan 8.290 nan 0.000 0.646 17 N N 0.459 118.979 118.700 -0.300 0.000 2.313 17 N HA 0.097 4.837 4.740 -0.000 0.000 0.207 17 N C 1.388 176.508 175.510 -0.649 0.000 1.141 17 N CA 0.117 52.839 53.050 -0.546 0.000 0.830 17 N CB 0.891 38.821 38.487 -0.928 0.000 1.008 17 N HN 0.436 nan 8.380 nan 0.000 0.481 18 E N 0.933 120.913 120.200 -0.366 0.000 2.058 18 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 18 E C 1.923 178.395 176.600 -0.214 0.000 0.997 18 E CA 1.042 57.280 56.400 -0.269 0.000 0.801 18 E CB -0.012 29.585 29.700 -0.171 0.000 0.746 18 E HN 0.267 nan 8.360 nan 0.000 0.450 19 R N 0.770 121.168 120.500 -0.170 0.000 2.091 19 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 19 R C 2.117 178.363 176.300 -0.090 0.000 1.136 19 R CA 1.912 57.946 56.100 -0.109 0.000 0.959 19 R CB -0.229 30.021 30.300 -0.082 0.000 0.856 19 R HN 0.346 nan 8.270 nan 0.000 0.437 20 D N -0.587 119.733 120.400 -0.134 0.000 2.097 20 D HA -0.215 4.425 4.640 -0.000 0.000 0.197 20 D C 1.495 177.867 176.300 0.120 0.000 0.984 20 D CA 1.195 55.172 54.000 -0.038 0.000 0.826 20 D CB -0.307 40.462 40.800 -0.051 0.000 0.973 20 D HN 0.235 nan 8.370 nan 0.000 0.460 21 Y N 1.103 121.378 120.300 -0.042 0.000 2.224 21 Y HA -0.088 4.462 4.550 -0.000 0.000 0.289 21 Y C 2.864 178.635 175.900 -0.214 0.000 1.146 21 Y CA 0.034 58.068 58.100 -0.109 0.000 1.182 21 Y CB -1.031 37.173 38.460 -0.425 0.000 0.983 21 Y HN -0.078 nan 8.280 nan 0.000 0.524 22 V N -0.030 119.859 119.914 -0.041 0.000 2.343 22 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 22 V C 2.477 178.582 176.094 0.018 0.000 1.051 22 V CA 1.470 63.733 62.300 -0.061 0.000 1.036 22 V CB -0.788 30.991 31.823 -0.074 0.000 0.654 22 V HN 0.331 nan 8.190 nan 0.000 0.451 23 L N -0.224 121.023 121.223 0.039 0.000 2.141 23 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 23 L C 2.558 179.489 176.870 0.102 0.000 1.094 23 L CA 1.752 56.625 54.840 0.055 0.000 0.763 23 L CB -0.435 41.650 42.059 0.044 0.000 0.908 23 L HN 0.472 nan 8.230 nan 0.000 0.437 24 E N -0.324 119.974 120.200 0.163 0.000 2.077 24 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 24 E C 2.360 179.103 176.600 0.239 0.000 0.989 24 E CA 1.761 58.296 56.400 0.225 0.000 0.800 24 E CB -0.016 29.902 29.700 0.364 0.000 0.746 24 E HN 0.519 nan 8.360 nan 0.000 0.452 25 C N 0.693 120.141 119.300 0.247 0.000 2.413 25 C HA -0.154 4.306 4.460 -0.000 0.000 0.276 25 C C 2.642 177.717 174.990 0.141 0.000 1.248 25 C CA 0.605 59.767 59.018 0.239 0.000 1.742 25 C CB -0.742 27.094 27.740 0.159 0.000 2.017 25 C HN 0.562 nan 8.230 nan 0.000 0.481 26 M N 0.835 120.488 119.600 0.088 0.000 2.067 26 M HA -0.104 4.376 4.480 -0.000 0.000 0.260 26 M C 1.758 178.078 176.300 0.034 0.000 1.069 26 M CA 1.746 57.072 55.300 0.044 0.000 1.117 26 M CB -1.619 30.999 32.600 0.030 0.000 1.334 26 M HN 0.339 nan 8.290 nan 0.000 0.407 27 D N -0.107 120.328 120.400 0.058 0.000 2.144 27 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 27 D C 1.959 178.288 176.300 0.048 0.000 0.978 27 D CA 1.925 55.954 54.000 0.048 0.000 0.833 27 D CB -0.325 40.514 40.800 0.064 0.000 0.961 27 D HN 0.478 nan 8.370 nan 0.000 0.470 28 T N -2.433 112.179 114.554 0.098 0.000 3.088 28 T HA -0.034 4.316 4.350 -0.000 0.000 0.259 28 T C 1.293 175.949 174.700 -0.073 0.000 1.122 28 T CA 1.381 63.555 62.100 0.124 0.000 1.095 28 T CB -0.274 68.793 68.868 0.330 0.000 0.930 28 T HN 0.193 nan 8.240 nan 0.000 0.508 29 T N -3.101 111.385 114.554 -0.113 0.000 5.888 29 T HA -0.204 4.146 4.350 -0.000 0.000 0.275 29 T C -0.259 174.178 174.700 -0.440 0.000 2.123 29 T CA 0.784 62.718 62.100 -0.277 0.000 3.523 29 T CB -2.865 65.779 68.868 -0.372 0.000 1.240 29 T HN 0.721 nan 8.240 nan 0.000 1.133 30 W N 1.872 123.212 121.300 0.066 0.000 2.360 30 W HA 0.649 5.308 4.660 -0.000 0.000 0.344 30 W C 1.615 178.185 176.519 0.085 0.000 1.025 30 W CA -0.731 56.658 57.345 0.074 0.000 1.480 30 W CB 0.222 29.731 29.460 0.081 0.000 1.350 30 W HN 0.534 nan 8.180 nan 0.000 0.382 31 I N -0.203 120.485 120.570 0.197 0.000 4.240 31 I HA 0.220 4.390 4.170 -0.000 0.000 0.331 31 I C 1.160 177.366 176.117 0.148 0.000 1.381 31 I CA -0.226 61.161 61.300 0.145 0.000 1.136 31 I CB -0.189 37.850 38.000 0.065 0.000 1.137 31 I HN 0.136 nan 8.210 nan 0.000 0.411 32 S N 1.511 117.325 115.700 0.189 0.000 2.481 32 S HA 0.253 4.723 4.470 -0.000 0.000 0.267 32 S C 1.216 175.928 174.600 0.186 0.000 1.174 32 S CA 0.219 58.521 58.200 0.170 0.000 1.027 32 S CB 0.419 63.723 63.200 0.174 0.000 1.117 32 S HN 0.372 nan 8.310 nan 0.000 0.495 33 S N -0.780 115.021 115.700 0.169 0.000 2.701 33 S HA 0.231 4.701 4.470 -0.000 0.000 0.220 33 S C 0.092 174.785 174.600 0.155 0.000 0.954 33 S CA -0.491 57.804 58.200 0.158 0.000 0.936 33 S CB -0.686 62.601 63.200 0.145 0.000 0.777 33 S HN 0.481 nan 8.310 nan 0.000 0.518 34 V N 1.863 121.893 119.914 0.193 0.000 2.347 34 V HA 0.800 4.920 4.120 -0.000 0.000 0.280 34 V C 0.559 176.735 176.094 0.138 0.000 1.021 34 V CA 0.330 62.718 62.300 0.147 0.000 0.847 34 V CB 0.640 32.608 31.823 0.242 0.000 0.990 34 V HN 0.634 nan 8.190 nan 0.000 0.444 35 G N 4.363 113.154 108.800 -0.015 0.000 2.325 35 G HA2 0.342 4.302 3.960 -0.000 0.000 0.297 35 G HA3 0.342 4.302 3.960 -0.000 0.000 0.297 35 G C -0.460 174.402 174.900 -0.064 0.000 1.448 35 G CA -0.761 44.316 45.100 -0.038 0.000 0.838 35 G HN 0.416 nan 8.290 nan 0.000 0.579 36 R N -0.463 119.960 120.500 -0.128 0.000 2.210 36 R HA 0.360 4.700 4.340 -0.000 0.000 0.203 36 R C 2.070 178.296 176.300 -0.123 0.000 1.010 36 R CA 0.730 56.720 56.100 -0.184 0.000 1.008 36 R CB -0.341 29.761 30.300 -0.331 0.000 0.923 36 R HN 0.451 nan 8.270 nan 0.000 0.469 37 F N -0.003 119.927 119.950 -0.033 0.000 2.216 37 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 37 F C 1.707 177.547 175.800 0.066 0.000 1.085 37 F CA 0.969 58.955 58.000 -0.023 0.000 1.326 37 F CB -0.285 38.688 39.000 -0.046 0.000 1.027 37 F HN -0.058 nan 8.300 nan 0.000 0.497 38 I N -0.806 119.921 120.570 0.262 0.000 2.127 38 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 38 I C 2.321 178.558 176.117 0.199 0.000 1.075 38 I CA 1.163 62.607 61.300 0.241 0.000 1.334 38 I CB -0.780 37.323 38.000 0.172 0.000 1.040 38 I HN -0.125 nan 8.210 nan 0.000 0.405 39 V N 0.215 120.199 119.914 0.117 0.000 2.453 39 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 39 V C 2.387 178.539 176.094 0.095 0.000 1.048 39 V CA 1.683 64.032 62.300 0.082 0.000 1.049 39 V CB -0.589 31.253 31.823 0.032 0.000 0.672 39 V HN 0.428 nan 8.190 nan 0.000 0.457 40 E N -0.577 119.680 120.200 0.095 0.000 2.072 40 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 40 E C 2.133 178.870 176.600 0.227 0.000 0.985 40 E CA 1.397 57.858 56.400 0.101 0.000 0.801 40 E CB -0.221 29.500 29.700 0.035 0.000 0.750 40 E HN 0.569 nan 8.360 nan 0.000 0.452 41 F N 2.563 122.563 119.950 0.082 0.000 2.102 41 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 41 F C 1.875 177.742 175.800 0.111 0.000 1.105 41 F CA 1.510 59.558 58.000 0.081 0.000 1.239 41 F CB -0.387 38.641 39.000 0.045 0.000 0.991 41 F HN -0.054 nan 8.300 nan 0.000 0.474 42 E N 0.175 120.407 120.200 0.053 0.000 2.058 42 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 42 E C 2.187 178.816 176.600 0.048 0.000 0.997 42 E CA 1.572 57.938 56.400 -0.056 0.000 0.801 42 E CB -0.193 29.517 29.700 0.017 0.000 0.746 42 E HN 0.387 nan 8.360 nan 0.000 0.450 43 K N 0.412 120.861 120.400 0.082 0.000 2.097 43 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 43 K C 2.229 178.886 176.600 0.094 0.000 1.050 43 K CA 1.020 57.352 56.287 0.076 0.000 0.938 43 K CB -0.161 32.373 32.500 0.057 0.000 0.718 43 K HN 0.065 nan 8.250 nan 0.000 0.442 44 A N 1.099 124.000 122.820 0.136 0.000 1.898 44 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 44 A C 2.019 179.702 177.584 0.164 0.000 1.181 44 A CA 1.064 53.194 52.037 0.155 0.000 0.620 44 A CB -0.636 18.494 19.000 0.217 0.000 0.819 44 A HN 0.293 nan 8.150 nan 0.000 0.442 45 F N 0.726 120.660 119.950 -0.026 0.000 2.146 45 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 45 F C 2.545 178.346 175.800 0.002 0.000 1.096 45 F CA 1.075 59.029 58.000 -0.076 0.000 1.275 45 F CB -0.266 38.495 39.000 -0.399 0.000 1.008 45 F HN 0.253 nan 8.300 nan 0.000 0.480 46 A N 0.026 122.933 122.820 0.144 0.000 1.883 46 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 46 A C 1.993 179.576 177.584 -0.002 0.000 1.186 46 A CA 2.126 54.207 52.037 0.075 0.000 0.624 46 A CB -1.076 17.968 19.000 0.073 0.000 0.822 46 A HN 0.410 nan 8.150 nan 0.000 0.444 47 D N -1.685 118.729 120.400 0.024 0.000 2.104 47 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 47 D C 1.691 177.993 176.300 0.003 0.000 0.994 47 D CA 1.576 55.586 54.000 0.017 0.000 0.830 47 D CB -0.496 40.334 40.800 0.050 0.000 0.959 47 D HN 0.538 nan 8.370 nan 0.000 0.452 48 Y N 0.998 121.202 120.300 -0.161 0.000 2.114 48 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 48 Y C 2.305 178.052 175.900 -0.256 0.000 1.165 48 Y CA 1.020 58.983 58.100 -0.228 0.000 1.148 48 Y CB -0.448 37.785 38.460 -0.379 0.000 0.972 48 Y HN 0.040 nan 8.280 nan 0.000 0.504 49 C N -0.207 118.880 119.300 -0.355 0.000 2.562 49 C HA 0.345 4.805 4.460 -0.000 0.000 0.266 49 C C 1.740 176.628 174.990 -0.170 0.000 1.382 49 C CA 0.770 59.594 59.018 -0.323 0.000 1.742 49 C CB -1.160 26.454 27.740 -0.210 0.000 1.812 49 C HN 0.886 nan 8.230 nan 0.000 0.559 50 G N 1.128 109.849 108.800 -0.132 0.000 2.182 50 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.248 50 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.248 50 G C -0.063 174.815 174.900 -0.037 0.000 1.042 50 G CA 0.512 45.567 45.100 -0.076 0.000 0.775 50 G HN 0.992 nan 8.290 nan 0.000 0.501 51 V N -4.269 115.632 119.914 -0.021 0.000 3.113 51 V HA 0.738 4.858 4.120 -0.000 0.000 0.316 51 V C 1.394 177.462 176.094 -0.044 0.000 1.125 51 V CA -0.349 61.951 62.300 0.001 0.000 1.026 51 V CB 1.631 33.494 31.823 0.066 0.000 1.080 51 V HN 0.056 nan 8.190 nan 0.000 0.444 52 K N -0.614 119.723 120.400 -0.104 0.000 2.057 52 K HA 0.087 4.407 4.320 -0.000 0.000 0.206 52 K C 0.198 176.514 176.600 -0.474 0.000 1.050 52 K CA 1.242 57.324 56.287 -0.342 0.000 0.935 52 K CB -0.110 32.086 32.500 -0.507 0.000 0.715 52 K HN 0.797 nan 8.250 nan 0.000 0.439 53 H N -1.613 117.494 119.070 0.061 0.000 2.768 53 H HA 0.531 5.087 4.556 -0.000 0.000 0.371 53 H C -1.246 174.138 175.328 0.093 0.000 1.151 53 H CA -0.896 55.193 56.048 0.067 0.000 1.165 53 H CB 2.124 31.922 29.762 0.059 0.000 1.722 53 H HN 0.027 nan 8.280 nan 0.000 0.543 54 A N 2.577 125.523 122.820 0.210 0.000 2.398 54 A HA 0.597 4.917 4.320 -0.000 0.000 0.301 54 A C -1.081 176.562 177.584 0.098 0.000 1.041 54 A CA -0.589 51.544 52.037 0.160 0.000 0.711 54 A CB 0.838 19.928 19.000 0.149 0.000 1.240 54 A HN 0.449 nan 8.150 nan 0.000 0.420 55 I N 2.252 122.868 120.570 0.077 0.000 2.420 55 I HA 0.487 4.657 4.170 -0.000 0.000 0.282 55 I C 0.689 176.832 176.117 0.043 0.000 1.019 55 I CA 0.001 61.340 61.300 0.065 0.000 1.130 55 I CB 1.651 39.695 38.000 0.074 0.000 1.262 55 I HN 0.730 nan 8.210 nan 0.000 0.454 56 A N 5.311 128.158 122.820 0.046 0.000 2.440 56 A HA 0.581 4.901 4.320 -0.000 0.000 0.251 56 A C -0.146 177.508 177.584 0.117 0.000 1.089 56 A CA -0.014 52.071 52.037 0.080 0.000 0.779 56 A CB 0.059 19.143 19.000 0.140 0.000 1.022 56 A HN 0.787 nan 8.150 nan 0.000 0.492 57 C N 0.965 120.334 119.300 0.115 0.000 3.044 57 C HA 0.420 4.880 4.460 -0.000 0.000 0.315 57 C C 1.601 176.656 174.990 0.108 0.000 1.320 57 C CA -0.376 58.702 59.018 0.100 0.000 1.582 57 C CB 1.959 29.706 27.740 0.013 0.000 2.039 57 C HN 1.011 nan 8.230 nan 0.000 0.466 58 N N 1.117 119.871 118.700 0.090 0.000 2.459 58 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 58 N C -0.129 175.414 175.510 0.056 0.000 1.046 58 N CA 0.883 53.988 53.050 0.093 0.000 0.904 58 N CB -0.595 37.960 38.487 0.114 0.000 0.964 58 N HN 0.918 nan 8.380 nan 0.000 0.444 59 N N -3.994 114.694 118.700 -0.020 0.000 3.116 59 N HA 0.390 5.130 4.740 -0.000 0.000 0.244 59 N C 0.505 175.942 175.510 -0.121 0.000 1.485 59 N CA -0.440 52.587 53.050 -0.038 0.000 0.884 59 N CB 0.533 39.009 38.487 -0.019 0.000 1.415 59 N HN -0.155 nan 8.380 nan 0.000 0.524 60 G N -1.276 107.440 108.800 -0.141 0.000 2.484 60 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.218 60 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.218 60 G C 0.632 175.437 174.900 -0.159 0.000 1.130 60 G CA 1.236 46.223 45.100 -0.189 0.000 0.784 60 G HN 0.588 nan 8.290 nan 0.000 0.543 61 T N 0.999 115.478 114.554 -0.124 0.000 2.812 61 T HA -0.112 4.238 4.350 -0.000 0.000 0.264 61 T C 2.843 177.460 174.700 -0.138 0.000 1.042 61 T CA 1.913 63.958 62.100 -0.091 0.000 1.140 61 T CB -0.467 68.385 68.868 -0.026 0.000 0.870 61 T HN 0.525 nan 8.240 nan 0.000 0.445 62 T N 0.767 115.154 114.554 -0.280 0.000 2.951 62 T HA 0.166 4.516 4.350 -0.000 0.000 0.268 62 T C 2.223 176.666 174.700 -0.428 0.000 1.073 62 T CA 0.915 62.639 62.100 -0.626 0.000 1.134 62 T CB -0.435 67.727 68.868 -1.177 0.000 0.884 62 T HN 0.292 nan 8.240 nan 0.000 0.479 63 A N 1.925 124.598 122.820 -0.244 0.000 1.877 63 A HA 0.138 4.458 4.320 -0.000 0.000 0.216 63 A C 2.415 179.938 177.584 -0.102 0.000 1.186 63 A CA 1.391 53.344 52.037 -0.140 0.000 0.620 63 A CB -1.004 17.915 19.000 -0.135 0.000 0.822 63 A HN 0.519 nan 8.150 nan 0.000 0.443 64 L N -1.468 119.689 121.223 -0.110 0.000 2.012 64 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 64 L C 2.677 179.552 176.870 0.009 0.000 1.073 64 L CA 1.975 56.767 54.840 -0.079 0.000 0.748 64 L CB -0.737 41.253 42.059 -0.116 0.000 0.891 64 L HN 0.668 nan 8.230 nan 0.000 0.431 65 H N -0.337 118.679 119.070 -0.090 0.000 2.290 65 H HA -0.247 4.309 4.556 -0.000 0.000 0.298 65 H C 2.298 177.625 175.328 -0.001 0.000 1.087 65 H CA 1.791 57.829 56.048 -0.016 0.000 1.291 65 H CB 0.178 29.936 29.762 -0.006 0.000 1.369 65 H HN 0.175 nan 8.280 nan 0.000 0.492 66 L N 1.218 122.398 121.223 -0.071 0.000 2.012 66 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 66 L C 2.640 179.527 176.870 0.029 0.000 1.073 66 L CA 2.044 56.880 54.840 -0.007 0.000 0.748 66 L CB -1.108 41.026 42.059 0.125 0.000 0.891 66 L HN 0.378 nan 8.230 nan 0.000 0.431 67 A N -0.626 122.204 122.820 0.016 0.000 1.877 67 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 67 A C 2.281 179.878 177.584 0.021 0.000 1.186 67 A CA 2.014 54.061 52.037 0.016 0.000 0.620 67 A CB -0.908 18.088 19.000 -0.008 0.000 0.822 67 A HN 0.509 nan 8.150 nan 0.000 0.443 68 L N -0.605 120.635 121.223 0.028 0.000 2.046 68 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 68 L C 2.532 179.439 176.870 0.061 0.000 1.077 68 L CA 1.039 55.904 54.840 0.042 0.000 0.747 68 L CB -0.536 41.562 42.059 0.065 0.000 0.896 68 L HN 0.248 nan 8.230 nan 0.000 0.432 69 V N 0.069 120.024 119.914 0.067 0.000 2.343 69 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 69 V C 2.743 178.880 176.094 0.073 0.000 1.051 69 V CA 1.766 64.118 62.300 0.088 0.000 1.036 69 V CB -0.854 31.036 31.823 0.111 0.000 0.654 69 V HN 0.482 nan 8.190 nan 0.000 0.451 70 A N -0.423 122.435 122.820 0.063 0.000 1.972 70 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 70 A C 2.135 179.738 177.584 0.032 0.000 1.169 70 A CA 1.957 54.023 52.037 0.048 0.000 0.635 70 A CB -0.489 18.537 19.000 0.043 0.000 0.810 70 A HN 0.538 nan 8.150 nan 0.000 0.446 71 M N -1.259 118.359 119.600 0.030 0.000 2.659 71 M HA 0.135 4.615 4.480 -0.000 0.000 0.243 71 M C 1.351 177.666 176.300 0.024 0.000 1.111 71 M CA 0.814 56.127 55.300 0.022 0.000 1.070 71 M CB -0.043 32.565 32.600 0.014 0.000 1.525 71 M HN 0.640 nan 8.290 nan 0.000 0.517 72 G N 1.295 110.116 108.800 0.034 0.000 2.132 72 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.234 72 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.234 72 G C 0.021 174.943 174.900 0.037 0.000 0.989 72 G CA -0.549 44.572 45.100 0.034 0.000 0.676 72 G HN 0.355 nan 8.290 nan 0.000 0.522 73 I N 1.360 121.956 120.570 0.043 0.000 2.556 73 I HA 0.516 4.686 4.170 -0.000 0.000 0.284 73 I C 1.162 177.317 176.117 0.062 0.000 1.114 73 I CA 1.132 62.458 61.300 0.042 0.000 1.418 73 I CB 0.300 38.324 38.000 0.039 0.000 1.394 73 I HN 0.378 nan 8.210 nan 0.000 0.552 74 G N 7.430 116.261 108.800 0.051 0.000 2.682 74 G HA2 0.565 4.525 3.960 -0.000 0.000 0.303 74 G HA3 0.565 4.525 3.960 -0.000 0.000 0.303 74 G C -3.195 171.733 174.900 0.047 0.000 1.341 74 G CA -0.884 44.252 45.100 0.060 0.000 0.784 74 G HN 0.266 nan 8.290 nan 0.000 0.497 75 P HA 0.266 nan 4.420 nan 0.000 0.264 75 P C 0.997 178.314 177.300 0.028 0.000 1.183 75 P CA 1.952 65.076 63.100 0.039 0.000 0.763 75 P CB 0.914 32.635 31.700 0.036 0.000 0.807 76 G N 1.429 110.243 108.800 0.024 0.000 2.225 76 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.254 76 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.254 76 G C -0.031 174.877 174.900 0.013 0.000 0.988 76 G CA -0.139 44.971 45.100 0.017 0.000 0.625 76 G HN 0.516 nan 8.290 nan 0.000 0.527 77 D N 0.872 121.281 120.400 0.014 0.000 2.294 77 D HA 0.591 5.231 4.640 -0.000 0.000 0.250 77 D C 0.383 176.681 176.300 -0.003 0.000 1.058 77 D CA -0.078 53.925 54.000 0.006 0.000 0.950 77 D CB 1.088 41.894 40.800 0.009 0.000 1.158 77 D HN 0.479 nan 8.370 nan 0.000 0.453 78 E N -0.095 120.095 120.200 -0.016 0.000 2.212 78 E HA 0.555 4.905 4.350 -0.000 0.000 0.268 78 E C -1.052 175.521 176.600 -0.045 0.000 0.902 78 E CA -0.903 55.478 56.400 -0.032 0.000 0.779 78 E CB 2.352 32.030 29.700 -0.037 0.000 1.172 78 E HN 0.015 nan 8.360 nan 0.000 0.409 79 V N 3.880 123.756 119.914 -0.064 0.000 2.577 79 V HA 0.332 4.452 4.120 -0.000 0.000 0.303 79 V C -0.307 175.725 176.094 -0.103 0.000 1.042 79 V CA -0.682 61.570 62.300 -0.079 0.000 0.872 79 V CB 1.517 33.290 31.823 -0.084 0.000 0.998 79 V HN 0.618 nan 8.190 nan 0.000 0.423 80 I N 5.111 125.619 120.570 -0.102 0.000 2.396 80 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 80 I C -0.452 175.587 176.117 -0.131 0.000 1.056 80 I CA -0.023 61.209 61.300 -0.114 0.000 1.365 80 I CB 1.154 39.093 38.000 -0.103 0.000 1.407 80 I HN 0.287 nan 8.210 nan 0.000 0.509 81 V N 8.032 127.856 119.914 -0.151 0.000 2.709 81 V HA 0.390 4.510 4.120 -0.000 0.000 0.308 81 V C -2.350 173.650 176.094 -0.157 0.000 1.062 81 V CA -1.897 60.299 62.300 -0.173 0.000 0.901 81 V CB 2.075 33.765 31.823 -0.223 0.000 1.003 81 V HN 0.537 nan 8.190 nan 0.000 0.425 82 P HA 0.151 nan 4.420 nan 0.000 0.271 82 P C 0.718 177.958 177.300 -0.101 0.000 1.218 82 P CA 0.173 63.213 63.100 -0.100 0.000 0.780 82 P CB 0.896 32.549 31.700 -0.078 0.000 0.901 83 S N 1.700 117.372 115.700 -0.047 0.000 2.406 83 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 83 S C 0.825 175.452 174.600 0.044 0.000 1.020 83 S CA 0.395 58.604 58.200 0.015 0.000 0.965 83 S CB -0.569 62.719 63.200 0.148 0.000 0.798 83 S HN 0.345 nan 8.310 nan 0.000 0.488 84 L N 2.266 123.530 121.223 0.067 0.000 2.312 84 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 84 L C -0.097 176.803 176.870 0.050 0.000 1.091 84 L CA 0.622 55.538 54.840 0.127 0.000 0.846 84 L CB 0.476 42.649 42.059 0.190 0.000 1.219 84 L HN 0.138 nan 8.230 nan 0.000 0.439 85 T N 2.708 117.214 114.554 -0.080 0.000 2.686 85 T HA 0.200 4.550 4.350 -0.000 0.000 0.308 85 T C -1.609 172.533 174.700 -0.931 0.000 1.667 85 T CA -0.536 61.329 62.100 -0.392 0.000 0.987 85 T CB 0.160 68.852 68.868 -0.294 0.000 1.652 85 T HN 0.209 nan 8.240 nan 0.000 0.496 86 Y N 2.097 121.632 120.300 -1.276 0.000 2.346 86 Y HA 0.416 4.966 4.550 -0.000 0.000 0.330 86 Y C 1.560 177.159 175.900 -0.501 0.000 1.178 86 Y CA -0.444 57.025 58.100 -1.051 0.000 1.331 86 Y CB 0.456 38.480 38.460 -0.727 0.000 1.253 86 Y HN 0.664 nan 8.280 nan 0.000 0.529 87 I N 4.332 124.352 120.570 -0.917 0.000 2.423 87 I HA -0.286 3.884 4.170 -0.000 0.000 0.254 87 I C 2.005 177.842 176.117 -0.466 0.000 1.151 87 I CA 1.706 62.673 61.300 -0.554 0.000 1.421 87 I CB -0.176 37.570 38.000 -0.422 0.000 1.079 87 I HN 0.885 nan 8.210 nan 0.000 0.431 88 A N -0.260 122.247 122.820 -0.522 0.000 1.978 88 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 88 A C 2.374 179.783 177.584 -0.293 0.000 1.170 88 A CA 2.150 54.013 52.037 -0.290 0.000 0.636 88 A CB -0.806 18.154 19.000 -0.066 0.000 0.810 88 A HN 0.518 nan 8.150 nan 0.000 0.448 89 S N -0.087 115.444 115.700 -0.282 0.000 2.365 89 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 89 S C 2.288 176.694 174.600 -0.323 0.000 1.039 89 S CA 1.519 59.550 58.200 -0.282 0.000 1.033 89 S CB -0.499 62.531 63.200 -0.283 0.000 0.887 89 S HN 0.846 nan 8.310 nan 0.000 0.447 90 A N 1.788 124.377 122.820 -0.384 0.000 1.898 90 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 90 A C 1.872 179.214 177.584 -0.404 0.000 1.183 90 A CA 1.216 52.968 52.037 -0.476 0.000 0.622 90 A CB -0.753 17.756 19.000 -0.818 0.000 0.824 90 A HN 0.592 nan 8.150 nan 0.000 0.444 91 N N 0.531 119.000 118.700 -0.385 0.000 2.166 91 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 91 N C 2.030 176.915 175.510 -1.041 0.000 1.019 91 N CA 1.453 54.172 53.050 -0.552 0.000 0.856 91 N CB -0.138 37.999 38.487 -0.584 0.000 0.993 91 N HN 0.647 nan 8.380 nan 0.000 0.426 92 S N 0.501 115.739 115.700 -0.770 0.000 2.383 92 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 92 S C 2.089 176.510 174.600 -0.299 0.000 1.030 92 S CA 0.966 58.824 58.200 -0.571 0.000 1.002 92 S CB -0.722 62.331 63.200 -0.246 0.000 0.829 92 S HN 0.044 nan 8.310 nan 0.000 0.467 93 V N 2.202 121.965 119.914 -0.251 0.000 2.307 93 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 93 V C 2.905 178.950 176.094 -0.083 0.000 1.045 93 V CA 2.265 64.489 62.300 -0.128 0.000 1.024 93 V CB -1.569 30.161 31.823 -0.156 0.000 0.651 93 V HN 0.582 nan 8.190 nan 0.000 0.449 94 T N -0.715 113.760 114.554 -0.130 0.000 2.803 94 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 94 T C 1.799 176.538 174.700 0.065 0.000 1.052 94 T CA 1.638 63.731 62.100 -0.012 0.000 1.136 94 T CB -0.372 68.514 68.868 0.030 0.000 0.864 94 T HN 0.428 nan 8.240 nan 0.000 0.467 95 Y N 0.595 120.837 120.300 -0.096 0.000 2.274 95 Y HA -0.058 4.492 4.550 -0.000 0.000 0.290 95 Y C 2.734 178.624 175.900 -0.017 0.000 1.145 95 Y CA -0.803 57.186 58.100 -0.185 0.000 1.203 95 Y CB -1.312 36.764 38.460 -0.640 0.000 0.984 95 Y HN 0.292 nan 8.280 nan 0.000 0.533 96 C N -0.876 118.555 119.300 0.218 0.000 2.500 96 C HA 0.293 4.753 4.460 -0.000 0.000 0.273 96 C C 2.115 177.192 174.990 0.145 0.000 1.428 96 C CA 0.851 60.005 59.018 0.227 0.000 1.766 96 C CB -1.170 26.674 27.740 0.173 0.000 1.817 96 C HN 0.824 nan 8.230 nan 0.000 0.543 97 G N 0.258 109.126 108.800 0.113 0.000 2.136 97 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.242 97 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.242 97 G C 0.102 175.039 174.900 0.061 0.000 0.989 97 G CA 0.346 45.495 45.100 0.081 0.000 0.682 97 G HN 0.890 nan 8.290 nan 0.000 0.522 98 A N -0.840 122.012 122.820 0.053 0.000 2.242 98 A HA 0.886 5.206 4.320 -0.000 0.000 0.304 98 A C 0.445 178.044 177.584 0.024 0.000 1.100 98 A CA 0.538 52.593 52.037 0.031 0.000 0.860 98 A CB 0.924 19.934 19.000 0.016 0.000 1.168 98 A HN 0.718 nan 8.150 nan 0.000 0.503 99 T N 2.492 117.052 114.554 0.009 0.000 2.770 99 T HA 0.547 4.897 4.350 -0.000 0.000 0.283 99 T C -2.725 171.949 174.700 -0.043 0.000 0.988 99 T CA -0.797 61.310 62.100 0.011 0.000 0.957 99 T CB 1.280 70.161 68.868 0.022 0.000 0.930 99 T HN 0.378 nan 8.240 nan 0.000 0.443 100 P HA 0.313 nan 4.420 nan 0.000 0.271 100 P C -1.017 176.198 177.300 -0.142 0.000 1.218 100 P CA -0.439 62.562 63.100 -0.165 0.000 0.780 100 P CB 0.630 32.142 31.700 -0.313 0.000 0.901 101 V N 4.702 124.533 119.914 -0.139 0.000 2.409 101 V HA 0.242 4.362 4.120 -0.000 0.000 0.290 101 V C 0.155 176.166 176.094 -0.138 0.000 1.017 101 V CA -0.555 61.673 62.300 -0.120 0.000 0.841 101 V CB 0.978 32.745 31.823 -0.094 0.000 1.003 101 V HN 0.377 nan 8.190 nan 0.000 0.426 102 L N 5.068 126.203 121.223 -0.147 0.000 2.397 102 L HA 0.605 4.945 4.340 -0.000 0.000 0.271 102 L C -0.062 176.731 176.870 -0.128 0.000 1.148 102 L CA -0.189 54.563 54.840 -0.147 0.000 0.825 102 L CB 1.344 43.311 42.059 -0.152 0.000 1.117 102 L HN 0.433 nan 8.230 nan 0.000 0.456 103 V N 1.930 121.776 119.914 -0.113 0.000 2.876 103 V HA 0.382 4.502 4.120 -0.000 0.000 0.312 103 V C -0.627 175.423 176.094 -0.073 0.000 1.085 103 V CA -0.596 61.648 62.300 -0.093 0.000 0.945 103 V CB 2.413 34.185 31.823 -0.085 0.000 1.017 103 V HN 0.745 nan 8.190 nan 0.000 0.428 104 D N 2.678 123.041 120.400 -0.062 0.000 2.377 104 D HA 0.289 4.929 4.640 -0.000 0.000 0.245 104 D C -0.172 176.120 176.300 -0.013 0.000 1.196 104 D CA 0.250 54.232 54.000 -0.031 0.000 0.962 104 D CB 1.028 41.809 40.800 -0.031 0.000 1.127 104 D HN 0.898 nan 8.370 nan 0.000 0.471 105 N N -0.699 118.010 118.700 0.016 0.000 2.471 105 N HA 0.245 4.985 4.740 -0.000 0.000 0.288 105 N C -0.945 174.571 175.510 0.009 0.000 1.220 105 N CA -0.907 52.160 53.050 0.028 0.000 0.893 105 N CB 1.131 39.666 38.487 0.081 0.000 1.256 105 N HN 0.151 nan 8.380 nan 0.000 0.534 106 D N -0.671 119.728 120.400 -0.003 0.000 2.302 106 D HA 0.139 4.779 4.640 -0.000 0.000 0.248 106 D C -1.544 174.701 176.300 -0.093 0.000 1.094 106 D CA -1.954 52.020 54.000 -0.044 0.000 0.897 106 D CB 1.315 42.091 40.800 -0.040 0.000 1.200 106 D HN 0.406 nan 8.370 nan 0.000 0.429 107 P HA -0.008 nan 4.420 nan 0.000 0.229 107 P C 0.825 177.921 177.300 -0.339 0.000 1.160 107 P CA 0.692 63.688 63.100 -0.174 0.000 0.777 107 P CB 0.613 32.248 31.700 -0.108 0.000 0.814 108 R N -0.292 120.018 120.500 -0.316 0.000 2.123 108 R HA 0.061 4.401 4.340 -0.000 0.000 0.209 108 R C 2.316 178.389 176.300 -0.379 0.000 1.078 108 R CA 1.723 57.616 56.100 -0.345 0.000 1.028 108 R CB -0.827 29.282 30.300 -0.317 0.000 0.939 108 R HN 0.219 nan 8.270 nan 0.000 0.463 109 T N -2.734 111.693 114.554 -0.212 0.000 3.044 109 T HA 0.126 4.475 4.350 -0.000 0.000 0.250 109 T C 0.441 175.190 174.700 0.081 0.000 1.081 109 T CA 0.000 62.087 62.100 -0.023 0.000 1.040 109 T CB 0.029 68.943 68.868 0.077 0.000 0.962 109 T HN 0.201 nan 8.240 nan 0.000 0.506 110 F N 0.093 120.100 119.950 0.094 0.000 2.699 110 F HA -0.166 4.361 4.527 -0.000 0.000 0.343 110 F C 0.180 176.010 175.800 0.051 0.000 0.633 110 F CA 0.058 58.120 58.000 0.104 0.000 1.365 110 F CB -2.445 36.676 39.000 0.201 0.000 1.795 110 F HN 0.263 nan 8.300 nan 0.000 0.304 111 N N 1.005 119.791 118.700 0.144 0.000 2.472 111 N HA 0.486 5.226 4.740 -0.000 0.000 0.289 111 N C -0.122 175.406 175.510 0.031 0.000 1.156 111 N CA -0.772 52.323 53.050 0.075 0.000 0.940 111 N CB 1.295 39.816 38.487 0.057 0.000 1.200 111 N HN 0.229 nan 8.380 nan 0.000 0.511 112 L N 1.097 122.321 121.223 0.001 0.000 2.747 112 L HA -0.151 4.189 4.340 -0.000 0.000 0.286 112 L C 0.169 177.029 176.870 -0.017 0.000 1.216 112 L CA 0.515 55.342 54.840 -0.022 0.000 0.930 112 L CB 0.170 42.200 42.059 -0.048 0.000 1.216 112 L HN 0.451 nan 8.230 nan 0.000 0.486 113 D N 4.546 124.934 120.400 -0.019 0.000 2.374 113 D HA 0.172 4.812 4.640 -0.000 0.000 0.240 113 D C 0.945 177.230 176.300 -0.024 0.000 1.229 113 D CA 0.518 54.507 54.000 -0.019 0.000 0.895 113 D CB 1.560 42.348 40.800 -0.021 0.000 1.046 113 D HN 0.655 nan 8.370 nan 0.000 0.498 114 A N 3.857 126.666 122.820 -0.018 0.000 2.024 114 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 114 A C 2.029 179.603 177.584 -0.016 0.000 1.164 114 A CA 1.676 53.702 52.037 -0.019 0.000 0.643 114 A CB -0.298 18.697 19.000 -0.008 0.000 0.806 114 A HN 0.612 nan 8.150 nan 0.000 0.451 115 A N -0.883 121.928 122.820 -0.014 0.000 2.168 115 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 115 A C 1.867 179.439 177.584 -0.021 0.000 1.152 115 A CA 1.176 53.206 52.037 -0.012 0.000 0.716 115 A CB -0.172 18.822 19.000 -0.011 0.000 0.794 115 A HN 0.473 nan 8.150 nan 0.000 0.465 116 K N -0.997 119.385 120.400 -0.029 0.000 2.358 116 K HA 0.177 4.497 4.320 -0.000 0.000 0.197 116 K C 1.203 177.773 176.600 -0.050 0.000 1.025 116 K CA -0.182 56.082 56.287 -0.038 0.000 1.104 116 K CB 0.130 32.605 32.500 -0.042 0.000 0.855 116 K HN 0.349 nan 8.250 nan 0.000 0.531 117 L N 2.118 123.312 121.223 -0.049 0.000 2.023 117 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 117 L C 2.225 179.043 176.870 -0.087 0.000 1.073 117 L CA 1.927 56.727 54.840 -0.066 0.000 0.745 117 L CB -0.438 41.589 42.059 -0.054 0.000 0.900 117 L HN 0.140 nan 8.230 nan 0.000 0.435 118 E N -0.656 119.503 120.200 -0.070 0.000 2.097 118 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 118 E C 2.037 178.570 176.600 -0.112 0.000 1.000 118 E CA 1.445 57.787 56.400 -0.096 0.000 0.804 118 E CB -0.208 29.484 29.700 -0.013 0.000 0.740 118 E HN 0.568 nan 8.360 nan 0.000 0.454 119 A N 0.136 122.914 122.820 -0.070 0.000 2.125 119 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 119 A C 1.924 179.463 177.584 -0.075 0.000 1.156 119 A CA 0.816 52.816 52.037 -0.061 0.000 0.671 119 A CB -0.302 18.672 19.000 -0.043 0.000 0.794 119 A HN 0.311 nan 8.150 nan 0.000 0.459 120 L N -0.572 120.596 121.223 -0.093 0.000 2.567 120 L HA 0.239 4.579 4.340 -0.000 0.000 0.225 120 L C 0.101 176.906 176.870 -0.107 0.000 1.119 120 L CA -0.229 54.556 54.840 -0.091 0.000 0.871 120 L CB -0.122 41.882 42.059 -0.092 0.000 1.036 120 L HN 0.252 nan 8.230 nan 0.000 0.459 121 I N 0.630 121.109 120.570 -0.151 0.000 2.496 121 I HA 0.056 4.226 4.170 -0.000 0.000 0.285 121 I C 0.807 176.851 176.117 -0.121 0.000 1.080 121 I CA 0.311 61.502 61.300 -0.183 0.000 1.404 121 I CB 1.058 38.832 38.000 -0.376 0.000 1.403 121 I HN 0.137 nan 8.210 nan 0.000 0.539 122 T N 2.401 116.907 114.554 -0.081 0.000 2.742 122 T HA 0.448 4.798 4.350 -0.000 0.000 0.282 122 T C -2.284 172.403 174.700 -0.022 0.000 1.025 122 T CA -1.597 60.478 62.100 -0.042 0.000 1.020 122 T CB 1.577 70.424 68.868 -0.034 0.000 1.317 122 T HN 0.189 nan 8.240 nan 0.000 0.538 123 P HA 0.162 nan 4.420 nan 0.000 0.222 123 P C 1.182 178.482 177.300 -0.000 0.000 1.147 123 P CA 0.676 63.779 63.100 0.004 0.000 0.790 123 P CB 0.074 31.778 31.700 0.006 0.000 0.780 124 R N -1.697 118.798 120.500 -0.008 0.000 2.276 124 R HA 0.107 4.447 4.340 -0.000 0.000 0.196 124 R C 0.383 176.675 176.300 -0.014 0.000 0.961 124 R CA 0.325 56.420 56.100 -0.008 0.000 1.024 124 R CB -0.410 29.885 30.300 -0.008 0.000 0.940 124 R HN 0.120 nan 8.270 nan 0.000 0.480 125 T N 1.483 116.022 114.554 -0.025 0.000 2.902 125 T HA 0.045 4.395 4.350 -0.000 0.000 0.301 125 T C 0.914 175.603 174.700 -0.019 0.000 1.012 125 T CA 0.218 62.298 62.100 -0.034 0.000 1.151 125 T CB 1.037 69.870 68.868 -0.059 0.000 0.946 125 T HN -0.030 nan 8.240 nan 0.000 0.542 126 K N 0.661 121.049 120.400 -0.020 0.000 2.436 126 K HA 0.490 4.810 4.320 -0.000 0.000 0.198 126 K C 0.524 177.116 176.600 -0.014 0.000 1.174 126 K CA 0.150 56.431 56.287 -0.009 0.000 0.951 126 K CB 0.900 33.397 32.500 -0.004 0.000 1.040 126 K HN 0.694 nan 8.250 nan 0.000 0.536 127 A N 0.723 123.525 122.820 -0.030 0.000 2.612 127 A HA 0.736 5.056 4.320 -0.000 0.000 0.293 127 A C -1.446 176.103 177.584 -0.059 0.000 1.075 127 A CA -0.664 51.350 52.037 -0.039 0.000 0.680 127 A CB 1.143 20.119 19.000 -0.040 0.000 1.279 127 A HN 0.040 nan 8.150 nan 0.000 0.411 128 I N 1.046 121.577 120.570 -0.064 0.000 2.509 128 I HA 0.470 4.640 4.170 -0.000 0.000 0.293 128 I C -0.231 175.827 176.117 -0.099 0.000 1.020 128 I CA -0.249 61.002 61.300 -0.082 0.000 1.088 128 I CB 2.150 40.107 38.000 -0.071 0.000 1.267 128 I HN 0.737 nan 8.210 nan 0.000 0.430 129 M N 8.716 128.242 119.600 -0.124 0.000 2.325 129 M HA 0.404 4.884 4.480 -0.000 0.000 0.305 129 M C -2.616 173.575 176.300 -0.181 0.000 1.047 129 M CA -1.697 53.509 55.300 -0.157 0.000 0.981 129 M CB 0.824 33.322 32.600 -0.171 0.000 1.307 129 M HN 0.157 nan 8.290 nan 0.000 0.418 130 P HA 0.115 nan 4.420 nan 0.000 0.271 130 P C -0.977 176.124 177.300 -0.331 0.000 1.216 130 P CA -0.151 62.834 63.100 -0.192 0.000 0.771 130 P CB 1.143 32.763 31.700 -0.134 0.000 0.864 131 V N 4.826 124.571 119.914 -0.282 0.000 2.384 131 V HA 0.158 4.278 4.120 -0.000 0.000 0.287 131 V C 0.338 176.276 176.094 -0.260 0.000 1.020 131 V CA -0.574 61.520 62.300 -0.343 0.000 0.850 131 V CB 0.624 32.297 31.823 -0.250 0.000 0.987 131 V HN 0.524 nan 8.190 nan 0.000 0.436 132 H N 5.453 124.418 119.070 -0.175 0.000 2.914 132 H HA 0.388 4.944 4.556 -0.000 0.000 0.264 132 H C -0.009 175.223 175.328 -0.161 0.000 1.433 132 H CA -0.321 55.636 56.048 -0.152 0.000 1.342 132 H CB 0.201 29.881 29.762 -0.135 0.000 1.582 132 H HN 0.459 nan 8.280 nan 0.000 0.525 133 L N 2.734 123.900 121.223 -0.094 0.000 2.426 133 L HA -0.049 4.291 4.340 -0.000 0.000 0.271 133 L C 0.529 177.297 176.870 -0.170 0.000 1.169 133 L CA -0.177 54.476 54.840 -0.311 0.000 0.836 133 L CB 0.232 41.950 42.059 -0.569 0.000 1.112 133 L HN 0.599 nan 8.230 nan 0.000 0.465 134 Y N 1.046 121.520 120.300 0.289 0.000 4.916 134 Y HA -0.259 4.291 4.550 -0.000 0.000 0.247 134 Y C 1.316 177.417 175.900 0.336 0.000 0.962 134 Y CA 1.029 59.349 58.100 0.366 0.000 1.933 134 Y CB -2.148 36.412 38.460 0.167 0.000 1.451 134 Y HN 0.885 nan 8.280 nan 0.000 0.539 135 G N -0.514 108.452 108.800 0.277 0.000 2.192 135 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.193 135 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.193 135 G C -0.130 174.675 174.900 -0.159 0.000 0.999 135 G CA -0.018 45.211 45.100 0.214 0.000 0.659 135 G HN 0.601 nan 8.290 nan 0.000 0.503 136 Q N 0.532 120.078 119.800 -0.423 0.000 2.322 136 Q HA 0.694 5.034 4.340 -0.000 0.000 0.265 136 Q C 0.311 176.165 176.000 -0.243 0.000 0.985 136 Q CA -0.918 54.536 55.803 -0.582 0.000 0.849 136 Q CB 0.885 29.087 28.738 -0.893 0.000 1.274 136 Q HN 0.375 nan 8.270 nan 0.000 0.449 137 I N 2.828 123.236 120.570 -0.270 0.000 2.634 137 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 137 I C 0.341 176.325 176.117 -0.221 0.000 1.124 137 I CA -0.607 60.404 61.300 -0.482 0.000 1.417 137 I CB 0.643 38.327 38.000 -0.527 0.000 1.396 137 I HN 0.720 nan 8.210 nan 0.000 0.571 138 C N 3.859 123.100 119.300 -0.097 0.000 2.758 138 C HA -0.043 4.417 4.460 -0.000 0.000 0.371 138 C C 1.031 175.901 174.990 -0.200 0.000 1.342 138 C CA -0.264 58.727 59.018 -0.045 0.000 2.257 138 C CB -0.262 27.494 27.740 0.026 0.000 2.621 138 C HN 0.655 nan 8.230 nan 0.000 0.730 139 D N 1.650 121.996 120.400 -0.090 0.000 2.498 139 D HA 0.068 4.708 4.640 -0.000 0.000 0.229 139 D C 1.159 177.339 176.300 -0.201 0.000 1.188 139 D CA 0.048 54.025 54.000 -0.040 0.000 1.028 139 D CB 0.052 40.890 40.800 0.064 0.000 1.087 139 D HN 0.291 nan 8.370 nan 0.000 0.510 140 M N 1.114 120.299 119.600 -0.693 0.000 2.149 140 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 140 M C 1.172 177.376 176.300 -0.159 0.000 1.064 140 M CA 1.092 56.080 55.300 -0.519 0.000 1.102 140 M CB -0.485 31.645 32.600 -0.782 0.000 1.369 140 M HN 0.272 nan 8.290 nan 0.000 0.408 141 D N 0.273 120.709 120.400 0.061 0.000 2.092 141 D HA -0.120 4.520 4.640 -0.000 0.000 0.193 141 D C -0.575 175.761 176.300 0.060 0.000 0.994 141 D CA 1.500 55.576 54.000 0.126 0.000 0.828 141 D CB -1.758 39.169 40.800 0.213 0.000 0.963 141 D HN 0.252 nan 8.370 nan 0.000 0.450 142 P HA -0.067 nan 4.420 nan 0.000 0.215 142 P C 1.875 179.184 177.300 0.015 0.000 1.153 142 P CA 0.838 63.959 63.100 0.035 0.000 0.853 142 P CB -0.029 31.692 31.700 0.035 0.000 0.788 143 I N -1.155 119.410 120.570 -0.009 0.000 2.179 143 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 143 I C 2.430 178.542 176.117 -0.008 0.000 1.088 143 I CA 1.327 62.614 61.300 -0.021 0.000 1.357 143 I CB -0.706 37.263 38.000 -0.051 0.000 1.051 143 I HN -0.144 nan 8.210 nan 0.000 0.409 144 L N 0.135 121.352 121.223 -0.009 0.000 2.083 144 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 144 L C 2.686 179.569 176.870 0.021 0.000 1.083 144 L CA 1.136 55.979 54.840 0.005 0.000 0.752 144 L CB -0.649 41.415 42.059 0.008 0.000 0.899 144 L HN 0.306 nan 8.230 nan 0.000 0.433 145 E N 0.405 120.621 120.200 0.027 0.000 2.058 145 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 145 E C 2.242 178.869 176.600 0.045 0.000 0.997 145 E CA 1.615 58.033 56.400 0.031 0.000 0.801 145 E CB 0.039 29.758 29.700 0.031 0.000 0.746 145 E HN 0.290 nan 8.360 nan 0.000 0.450 146 V N 1.341 121.291 119.914 0.059 0.000 2.343 146 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 146 V C 2.574 178.766 176.094 0.162 0.000 1.051 146 V CA 1.783 64.156 62.300 0.122 0.000 1.036 146 V CB -0.877 30.992 31.823 0.078 0.000 0.654 146 V HN 0.349 nan 8.190 nan 0.000 0.451 147 A N 0.053 122.920 122.820 0.079 0.000 1.877 147 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 147 A C 2.356 179.985 177.584 0.075 0.000 1.186 147 A CA 1.992 54.071 52.037 0.070 0.000 0.620 147 A CB -0.491 18.523 19.000 0.024 0.000 0.822 147 A HN 0.514 nan 8.150 nan 0.000 0.443 148 R N -1.146 119.381 120.500 0.045 0.000 2.092 148 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 148 R C 2.431 178.730 176.300 -0.002 0.000 1.119 148 R CA 1.377 57.489 56.100 0.021 0.000 0.970 148 R CB -0.256 30.052 30.300 0.013 0.000 0.864 148 R HN 0.453 nan 8.270 nan 0.000 0.440 149 R N -0.332 120.158 120.500 -0.017 0.000 2.193 149 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 149 R C 0.890 177.033 176.300 -0.262 0.000 1.110 149 R CA 1.016 57.031 56.100 -0.140 0.000 0.988 149 R CB 0.104 30.287 30.300 -0.195 0.000 0.871 149 R HN 0.408 nan 8.270 nan 0.000 0.458 150 H N -1.324 117.742 119.070 -0.007 0.000 2.592 150 H HA 0.080 4.636 4.556 -0.000 0.000 0.279 150 H C -0.093 175.231 175.328 -0.007 0.000 1.089 150 H CA -0.185 55.859 56.048 -0.008 0.000 1.150 150 H CB 0.348 30.104 29.762 -0.011 0.000 1.575 150 H HN 0.120 nan 8.280 nan 0.000 0.547 151 N N 1.179 119.915 118.700 0.060 0.000 2.725 151 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 151 N C -1.115 174.424 175.510 0.048 0.000 1.031 151 N CA 0.208 53.282 53.050 0.040 0.000 0.720 151 N CB -1.486 37.016 38.487 0.025 0.000 0.930 151 N HN 0.349 nan 8.380 nan 0.000 0.543 152 L N 0.050 121.306 121.223 0.054 0.000 2.334 152 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 152 L C 0.901 177.780 176.870 0.014 0.000 1.020 152 L CA -1.122 53.736 54.840 0.030 0.000 0.812 152 L CB 1.112 43.186 42.059 0.025 0.000 1.264 152 L HN 0.033 nan 8.230 nan 0.000 0.439 153 L N 1.589 122.814 121.223 0.003 0.000 2.439 153 L HA 0.480 4.819 4.340 -0.000 0.000 0.261 153 L C -0.550 176.310 176.870 -0.017 0.000 1.153 153 L CA -0.576 54.262 54.840 -0.003 0.000 0.808 153 L CB 1.584 43.640 42.059 -0.005 0.000 1.126 153 L HN 0.247 nan 8.230 nan 0.000 0.460 154 V N 3.223 123.125 119.914 -0.020 0.000 2.525 154 V HA 0.403 4.523 4.120 -0.000 0.000 0.299 154 V C -0.511 175.555 176.094 -0.046 0.000 1.034 154 V CA -0.428 61.849 62.300 -0.038 0.000 0.863 154 V CB 2.034 33.837 31.823 -0.033 0.000 0.999 154 V HN 0.524 nan 8.190 nan 0.000 0.423 155 I N 3.806 124.332 120.570 -0.073 0.000 2.362 155 I HA 0.537 4.707 4.170 -0.000 0.000 0.289 155 I C 0.083 176.109 176.117 -0.152 0.000 0.994 155 I CA -0.193 61.053 61.300 -0.091 0.000 1.158 155 I CB 1.300 39.246 38.000 -0.089 0.000 1.315 155 I HN 0.678 nan 8.210 nan 0.000 0.451 156 E N 5.634 125.733 120.200 -0.168 0.000 2.289 156 E HA 0.097 4.447 4.350 -0.000 0.000 0.278 156 E C -0.967 175.396 176.600 -0.395 0.000 1.032 156 E CA -0.382 55.837 56.400 -0.302 0.000 0.854 156 E CB 0.898 30.473 29.700 -0.208 0.000 1.046 156 E HN 0.419 nan 8.360 nan 0.000 0.409 157 D N 2.691 122.803 120.400 -0.481 0.000 2.468 157 D HA 0.167 4.807 4.640 -0.000 0.000 0.218 157 D C -0.346 175.614 176.300 -0.566 0.000 1.155 157 D CA -0.369 53.364 54.000 -0.445 0.000 0.924 157 D CB 0.558 41.144 40.800 -0.358 0.000 1.029 157 D HN 0.465 nan 8.370 nan 0.000 0.515 158 A N 3.243 125.687 122.820 -0.627 0.000 2.532 158 A HA 0.471 4.791 4.320 -0.000 0.000 0.273 158 A C 1.901 179.193 177.584 -0.487 0.000 1.342 158 A CA 0.401 52.096 52.037 -0.570 0.000 0.929 158 A CB -0.194 18.382 19.000 -0.707 0.000 1.051 158 A HN 0.559 nan 8.150 nan 0.000 0.521 159 A N 0.840 123.419 122.820 -0.402 0.000 1.915 159 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 159 A C 1.585 179.034 177.584 -0.226 0.000 1.198 159 A CA 1.989 53.845 52.037 -0.302 0.000 0.647 159 A CB -0.327 18.474 19.000 -0.332 0.000 0.825 159 A HN 0.610 nan 8.150 nan 0.000 0.456 160 E N -1.471 118.593 120.200 -0.227 0.000 2.419 160 E HA 0.428 4.778 4.350 -0.000 0.000 0.190 160 E C 0.398 177.060 176.600 0.104 0.000 1.040 160 E CA 0.297 56.569 56.400 -0.214 0.000 0.900 160 E CB 0.301 29.891 29.700 -0.184 0.000 1.054 160 E HN 0.541 nan 8.360 nan 0.000 0.462 161 A N 0.849 123.781 122.820 0.187 0.000 2.594 161 A HA 0.163 4.483 4.320 -0.000 0.000 0.292 161 A C 0.151 177.997 177.584 0.437 0.000 1.026 161 A CA -0.389 51.819 52.037 0.285 0.000 0.983 161 A CB 0.518 19.649 19.000 0.218 0.000 1.233 161 A HN 0.136 nan 8.150 nan 0.000 0.519 162 V N 0.785 121.027 119.914 0.547 0.000 2.617 162 V HA 0.383 4.502 4.120 -0.000 0.000 0.304 162 V C 1.440 177.793 176.094 0.432 0.000 1.040 162 V CA 2.310 64.947 62.300 0.561 0.000 1.149 162 V CB 0.397 32.539 31.823 0.531 0.000 0.914 162 V HN 1.752 nan 8.190 nan 0.000 0.487 163 G N 4.167 113.204 108.800 0.395 0.000 2.225 163 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.254 163 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.254 163 G C 0.553 175.558 174.900 0.177 0.000 0.988 163 G CA 0.167 45.457 45.100 0.316 0.000 0.625 163 G HN 1.966 nan 8.290 nan 0.000 0.527 164 A N 0.278 123.211 122.820 0.188 0.000 2.425 164 A HA 0.716 5.035 4.320 -0.000 0.000 0.242 164 A C 0.834 178.453 177.584 0.059 0.000 1.077 164 A CA 1.550 53.661 52.037 0.123 0.000 0.781 164 A CB 0.318 19.369 19.000 0.085 0.000 1.020 164 A HN 1.941 nan 8.150 nan 0.000 0.494 165 T N -1.741 112.843 114.554 0.049 0.000 2.906 165 T HA 0.601 4.951 4.350 -0.000 0.000 0.295 165 T C -1.135 173.615 174.700 0.083 0.000 1.075 165 T CA -0.452 61.670 62.100 0.037 0.000 1.005 165 T CB 1.402 70.274 68.868 0.007 0.000 1.136 165 T HN 0.982 nan 8.240 nan 0.000 0.498 166 Y N 1.292 121.556 120.300 -0.061 0.000 2.332 166 Y HA 0.467 5.016 4.550 -0.000 0.000 0.325 166 Y C 0.405 176.282 175.900 -0.039 0.000 1.054 166 Y CA -0.796 57.268 58.100 -0.060 0.000 1.119 166 Y CB 1.236 39.641 38.460 -0.091 0.000 1.168 166 Y HN 0.952 nan 8.280 nan 0.000 0.439 167 R N 4.345 124.599 120.500 -0.410 0.000 3.301 167 R HA -0.247 4.093 4.340 -0.000 0.000 0.249 167 R C 0.986 177.217 176.300 -0.116 0.000 0.964 167 R CA 1.244 57.152 56.100 -0.319 0.000 0.653 167 R CB -1.835 28.190 30.300 -0.457 0.000 1.043 167 R HN 1.471 nan 8.270 nan 0.000 0.454 168 G N -0.866 107.890 108.800 -0.073 0.000 2.175 168 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.244 168 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.244 168 G C -0.006 174.883 174.900 -0.018 0.000 0.982 168 G CA 0.667 45.743 45.100 -0.039 0.000 0.641 168 G HN 0.397 nan 8.290 nan 0.000 0.527 169 K N 0.318 120.725 120.400 0.013 0.000 2.318 169 K HA 0.571 4.891 4.320 -0.000 0.000 0.249 169 K C 0.076 176.684 176.600 0.014 0.000 0.942 169 K CA -1.029 55.268 56.287 0.017 0.000 0.808 169 K CB 1.694 34.226 32.500 0.054 0.000 1.189 169 K HN -0.047 nan 8.250 nan 0.000 0.428 170 K N 1.202 121.583 120.400 -0.032 0.000 2.258 170 K HA 0.112 4.431 4.320 -0.000 0.000 0.264 170 K C 0.114 176.738 176.600 0.039 0.000 1.007 170 K CA -0.016 56.242 56.287 -0.049 0.000 0.941 170 K CB 1.017 33.411 32.500 -0.176 0.000 0.966 170 K HN 0.846 nan 8.250 nan 0.000 0.480 171 S N -0.239 115.516 115.700 0.091 0.000 2.563 171 S HA 0.265 4.734 4.470 -0.000 0.000 0.284 171 S C 1.165 175.976 174.600 0.353 0.000 1.331 171 S CA 0.154 58.460 58.200 0.177 0.000 1.047 171 S CB 0.735 64.100 63.200 0.276 0.000 0.859 171 S HN 0.882 nan 8.310 nan 0.000 0.514 172 G N 1.198 110.184 108.800 0.310 0.000 2.254 172 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.225 172 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.225 172 G C 0.775 175.804 174.900 0.214 0.000 1.003 172 G CA 0.635 45.964 45.100 0.382 0.000 0.622 172 G HN 1.823 nan 8.290 nan 0.000 0.507 173 S N -0.291 115.491 115.700 0.136 0.000 2.539 173 S HA 0.524 4.994 4.470 -0.000 0.000 0.221 173 S C 1.928 176.567 174.600 0.066 0.000 0.987 173 S CA 0.751 59.002 58.200 0.085 0.000 0.929 173 S CB 0.182 63.411 63.200 0.048 0.000 0.832 173 S HN 0.373 nan 8.310 nan 0.000 0.492 174 L N 1.180 122.441 121.223 0.064 0.000 2.253 174 L HA 0.421 4.761 4.340 -0.000 0.000 0.205 174 L C 1.809 178.695 176.870 0.026 0.000 1.078 174 L CA 0.754 55.617 54.840 0.038 0.000 0.805 174 L CB -0.668 41.394 42.059 0.004 0.000 0.963 174 L HN 0.450 nan 8.230 nan 0.000 0.459 175 G N -1.446 107.369 108.800 0.026 0.000 2.531 175 G HA2 0.079 4.039 3.960 -0.000 0.000 0.281 175 G HA3 0.079 4.039 3.960 -0.000 0.000 0.281 175 G C 0.044 174.958 174.900 0.022 0.000 1.382 175 G CA -0.261 44.844 45.100 0.008 0.000 1.045 175 G HN -0.027 nan 8.290 nan 0.000 0.533 176 D N -1.291 119.117 120.400 0.013 0.000 2.178 176 D HA -0.033 4.607 4.640 -0.000 0.000 0.202 176 D C 1.138 177.459 176.300 0.035 0.000 0.974 176 D CA 1.589 55.603 54.000 0.025 0.000 0.841 176 D CB -0.009 40.800 40.800 0.014 0.000 0.953 176 D HN 0.449 nan 8.370 nan 0.000 0.478 177 C N -1.930 117.383 119.300 0.023 0.000 3.314 177 C HA 0.880 5.340 4.460 -0.000 0.000 0.344 177 C C -1.192 173.802 174.990 0.006 0.000 1.461 177 C CA -0.937 58.104 59.018 0.037 0.000 1.249 177 C CB 1.581 29.340 27.740 0.031 0.000 1.632 177 C HN 0.214 nan 8.230 nan 0.000 0.452 178 A N 0.223 123.051 122.820 0.014 0.000 2.610 178 A HA 0.995 5.315 4.320 -0.000 0.000 0.291 178 A C -0.516 177.009 177.584 -0.098 0.000 1.086 178 A CA 0.262 52.251 52.037 -0.081 0.000 0.677 178 A CB 1.227 20.194 19.000 -0.054 0.000 1.278 178 A HN 2.340 nan 8.150 nan 0.000 0.414 179 T N -1.451 112.920 114.554 -0.305 0.000 2.900 179 T HA 0.836 5.186 4.350 -0.000 0.000 0.295 179 T C -0.943 173.392 174.700 -0.609 0.000 1.044 179 T CA -0.467 61.466 62.100 -0.280 0.000 0.995 179 T CB 1.038 69.774 68.868 -0.220 0.000 1.072 179 T HN 0.523 nan 8.240 nan 0.000 0.473 180 F N 0.497 120.306 119.950 -0.235 0.000 2.593 180 F HA 0.756 5.283 4.527 -0.000 0.000 0.320 180 F C 0.489 175.918 175.800 -0.617 0.000 1.060 180 F CA -0.889 56.904 58.000 -0.346 0.000 0.940 180 F CB 2.548 41.356 39.000 -0.319 0.000 1.268 180 F HN 0.760 nan 8.300 nan 0.000 0.475 181 S N 0.758 116.225 115.700 -0.389 0.000 2.532 181 S HA 0.680 5.150 4.470 -0.000 0.000 0.301 181 S C -1.016 173.355 174.600 -0.381 0.000 1.083 181 S CA -0.367 57.583 58.200 -0.418 0.000 1.025 181 S CB 0.551 63.602 63.200 -0.249 0.000 1.056 181 S HN 0.411 nan 8.310 nan 0.000 0.494 182 F N 3.563 123.568 119.950 0.091 0.000 2.881 182 F HA 0.400 4.927 4.527 -0.000 0.000 0.343 182 F C 0.043 175.902 175.800 0.099 0.000 1.233 182 F CA -1.337 56.718 58.000 0.092 0.000 1.262 182 F CB -0.302 38.755 39.000 0.095 0.000 0.980 182 F HN 0.572 nan 8.300 nan 0.000 0.506 183 F N 0.727 120.726 119.950 0.082 0.000 2.532 183 F HA 0.410 4.937 4.527 -0.000 0.000 0.323 183 F C 1.766 177.618 175.800 0.087 0.000 1.234 183 F CA 0.260 58.293 58.000 0.056 0.000 1.323 183 F CB 0.660 39.652 39.000 -0.013 0.000 1.183 183 F HN 0.175 nan 8.300 nan 0.000 0.589 184 G N 1.410 109.430 108.800 -1.301 0.000 2.462 184 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 184 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 184 G C 0.934 175.586 174.900 -0.413 0.000 1.121 184 G CA 0.905 45.525 45.100 -0.801 0.000 0.758 184 G HN 0.714 nan 8.290 nan 0.000 0.559 185 N N 0.640 119.191 118.700 -0.248 0.000 2.336 185 N HA 0.363 5.103 4.740 -0.000 0.000 0.189 185 N C 0.712 176.482 175.510 0.433 0.000 1.113 185 N CA 0.322 53.487 53.050 0.192 0.000 0.858 185 N CB -0.038 38.726 38.487 0.461 0.000 0.970 185 N HN 0.287 nan 8.380 nan 0.000 0.471 186 A N 0.412 123.388 122.820 0.259 0.000 2.287 186 A HA 0.440 4.760 4.320 -0.000 0.000 0.273 186 A C 1.391 179.150 177.584 0.292 0.000 1.091 186 A CA -0.649 51.550 52.037 0.271 0.000 0.817 186 A CB 0.196 19.304 19.000 0.180 0.000 1.069 186 A HN 0.150 nan 8.150 nan 0.000 0.492 187 I N -0.161 120.620 120.570 0.351 0.000 2.163 187 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 187 I C 0.382 176.582 176.117 0.138 0.000 1.085 187 I CA 1.524 62.998 61.300 0.291 0.000 1.347 187 I CB -0.097 38.120 38.000 0.362 0.000 1.044 187 I HN 0.429 nan 8.210 nan 0.000 0.408 188 I N -0.198 120.495 120.570 0.205 0.000 2.406 188 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 188 I C -0.064 176.141 176.117 0.146 0.000 0.999 188 I CA -0.151 61.218 61.300 0.115 0.000 1.124 188 I CB 1.940 40.038 38.000 0.163 0.000 1.289 188 I HN -0.080 nan 8.210 nan 0.000 0.441 189 T N 2.362 116.912 114.554 -0.006 0.000 2.924 189 T HA 0.468 4.818 4.350 -0.000 0.000 0.291 189 T C 0.374 175.024 174.700 -0.083 0.000 1.045 189 T CA -0.293 61.822 62.100 0.025 0.000 1.015 189 T CB 1.376 70.217 68.868 -0.044 0.000 1.103 189 T HN 0.722 nan 8.240 nan 0.000 0.496 190 T N -0.557 114.000 114.554 0.005 0.000 3.275 190 T HA 0.519 4.869 4.350 -0.000 0.000 0.298 190 T C 1.384 176.083 174.700 -0.003 0.000 0.988 190 T CA 0.704 62.773 62.100 -0.052 0.000 0.936 190 T CB -0.055 68.805 68.868 -0.012 0.000 1.159 190 T HN 1.340 nan 8.240 nan 0.000 0.519 191 G N 1.602 110.388 108.800 -0.024 0.000 4.890 191 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.221 191 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.221 191 G C -0.374 174.557 174.900 0.051 0.000 1.472 191 G CA 0.106 45.180 45.100 -0.043 0.000 0.962 191 G HN 0.652 nan 8.290 nan 0.000 0.671 192 E N 1.089 121.373 120.200 0.141 0.000 2.314 192 E HA 0.611 4.961 4.350 -0.000 0.000 0.272 192 E C 0.011 176.736 176.600 0.209 0.000 0.884 192 E CA 0.212 56.751 56.400 0.232 0.000 0.753 192 E CB 1.731 31.552 29.700 0.202 0.000 1.213 192 E HN 1.571 nan 8.360 nan 0.000 0.432 193 G N 0.141 109.077 108.800 0.228 0.000 2.355 193 G HA2 0.538 4.498 3.960 -0.000 0.000 0.296 193 G HA3 0.538 4.498 3.960 -0.000 0.000 0.296 193 G C -1.039 173.937 174.900 0.126 0.000 1.507 193 G CA -0.071 45.196 45.100 0.277 0.000 0.823 193 G HN 0.637 nan 8.290 nan 0.000 0.569 194 G N -1.407 107.432 108.800 0.065 0.000 2.645 194 G HA2 0.820 4.780 3.960 -0.000 0.000 0.292 194 G HA3 0.820 4.780 3.960 -0.000 0.000 0.292 194 G C -1.486 173.306 174.900 -0.179 0.000 1.415 194 G CA -0.306 44.615 45.100 -0.297 0.000 0.785 194 G HN 1.374 nan 8.290 nan 0.000 0.483 195 M N -0.243 119.203 119.600 -0.257 0.000 2.471 195 M HA 0.692 5.172 4.480 -0.000 0.000 0.284 195 M C -1.983 174.331 176.300 0.024 0.000 1.203 195 M CA -0.465 54.768 55.300 -0.111 0.000 0.915 195 M CB 2.102 34.521 32.600 -0.301 0.000 1.734 195 M HN 0.445 nan 8.290 nan 0.000 0.485 196 I N 2.244 122.853 120.570 0.064 0.000 2.530 196 I HA 0.694 4.864 4.170 -0.000 0.000 0.297 196 I C -0.408 175.822 176.117 0.190 0.000 1.011 196 I CA -0.732 60.637 61.300 0.114 0.000 1.107 196 I CB 2.341 40.381 38.000 0.066 0.000 1.285 196 I HN 0.796 nan 8.210 nan 0.000 0.436 197 T N 0.608 115.315 114.554 0.256 0.000 2.908 197 T HA 0.790 5.140 4.350 -0.000 0.000 0.290 197 T C -0.474 174.346 174.700 0.199 0.000 1.034 197 T CA -0.767 61.498 62.100 0.274 0.000 1.010 197 T CB 2.277 71.379 68.868 0.391 0.000 1.068 197 T HN 0.713 nan 8.240 nan 0.000 0.481 198 T N 0.203 114.880 114.554 0.205 0.000 2.831 198 T HA 0.361 4.711 4.350 -0.000 0.000 0.333 198 T C -0.594 174.257 174.700 0.252 0.000 1.684 198 T CA -0.674 61.533 62.100 0.179 0.000 1.049 198 T CB 1.360 70.305 68.868 0.129 0.000 1.518 198 T HN 0.535 nan 8.240 nan 0.000 0.491 199 N N 1.143 119.965 118.700 0.204 0.000 2.254 199 N HA 0.154 4.894 4.740 -0.000 0.000 0.190 199 N C -0.433 175.250 175.510 0.288 0.000 1.107 199 N CA 0.088 53.263 53.050 0.209 0.000 0.869 199 N CB 0.353 38.896 38.487 0.094 0.000 0.983 199 N HN 0.672 nan 8.380 nan 0.000 0.487 200 D N 0.823 121.348 120.400 0.208 0.000 2.325 200 D HA 0.069 4.709 4.640 -0.000 0.000 0.251 200 D C 0.614 176.925 176.300 0.018 0.000 1.196 200 D CA -0.284 53.786 54.000 0.117 0.000 0.866 200 D CB 0.873 41.706 40.800 0.055 0.000 1.101 200 D HN -0.092 nan 8.370 nan 0.000 0.476 201 D N 3.112 123.554 120.400 0.071 0.000 2.133 201 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 201 D C 1.109 177.328 176.300 -0.135 0.000 0.997 201 D CA 1.148 55.111 54.000 -0.062 0.000 0.840 201 D CB 0.072 40.919 40.800 0.077 0.000 0.947 201 D HN 0.604 nan 8.370 nan 0.000 0.452 202 D N 0.280 120.649 120.400 -0.053 0.000 2.084 202 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 202 D C 2.302 178.573 176.300 -0.049 0.000 0.985 202 D CA 0.332 54.310 54.000 -0.036 0.000 0.826 202 D CB -0.325 40.470 40.800 -0.008 0.000 0.978 202 D HN 0.104 nan 8.370 nan 0.000 0.456 203 L N 1.579 122.774 121.223 -0.047 0.000 2.012 203 L HA -0.138 4.201 4.340 -0.000 0.000 0.210 203 L C 2.409 179.236 176.870 -0.072 0.000 1.073 203 L CA 1.708 56.526 54.840 -0.038 0.000 0.748 203 L CB -0.874 41.174 42.059 -0.018 0.000 0.891 203 L HN -0.027 nan 8.230 nan 0.000 0.431 204 A N -0.870 121.846 122.820 -0.173 0.000 1.908 204 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 204 A C 2.428 179.931 177.584 -0.136 0.000 1.181 204 A CA 1.989 53.888 52.037 -0.229 0.000 0.627 204 A CB -1.102 17.505 19.000 -0.656 0.000 0.818 204 A HN 0.556 nan 8.150 nan 0.000 0.445 205 A N 0.681 123.425 122.820 -0.126 0.000 1.898 205 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 205 A C 2.076 179.649 177.584 -0.020 0.000 1.181 205 A CA 1.723 53.726 52.037 -0.057 0.000 0.620 205 A CB -0.487 18.487 19.000 -0.045 0.000 0.819 205 A HN 0.654 nan 8.150 nan 0.000 0.442 206 K N -0.481 119.910 120.400 -0.016 0.000 2.097 206 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 206 K C 1.972 178.587 176.600 0.024 0.000 1.049 206 K CA 1.696 57.986 56.287 0.006 0.000 0.933 206 K CB -0.494 32.011 32.500 0.009 0.000 0.717 206 K HN 0.465 nan 8.250 nan 0.000 0.442 207 M N 1.154 120.768 119.600 0.023 0.000 2.080 207 M HA -0.118 4.362 4.480 -0.000 0.000 0.260 207 M C 2.341 178.681 176.300 0.068 0.000 1.068 207 M CA 1.717 57.049 55.300 0.054 0.000 1.109 207 M CB -0.319 32.308 32.600 0.045 0.000 1.342 207 M HN 0.103 nan 8.290 nan 0.000 0.405 208 R N -0.017 120.509 120.500 0.043 0.000 2.092 208 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 208 R C 2.194 178.529 176.300 0.057 0.000 1.119 208 R CA 1.020 57.153 56.100 0.055 0.000 0.970 208 R CB -0.669 29.654 30.300 0.039 0.000 0.864 208 R HN 0.257 nan 8.270 nan 0.000 0.440 209 L N 1.279 122.526 121.223 0.040 0.000 1.994 209 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 209 L C 2.029 178.919 176.870 0.033 0.000 1.071 209 L CA 1.640 56.501 54.840 0.034 0.000 0.745 209 L CB -0.503 41.568 42.059 0.020 0.000 0.892 209 L HN 0.106 nan 8.230 nan 0.000 0.431 210 L N -0.754 120.490 121.223 0.035 0.000 2.046 210 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 210 L C 2.781 179.703 176.870 0.086 0.000 1.077 210 L CA 1.523 56.373 54.840 0.017 0.000 0.747 210 L CB -0.537 41.591 42.059 0.114 0.000 0.896 210 L HN 0.313 nan 8.230 nan 0.000 0.432 211 R N 0.473 121.063 120.500 0.151 0.000 2.127 211 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 211 R C 1.413 177.791 176.300 0.130 0.000 1.134 211 R CA 1.379 57.592 56.100 0.188 0.000 0.975 211 R CB -0.298 30.112 30.300 0.184 0.000 0.865 211 R HN 0.362 nan 8.270 nan 0.000 0.447 212 G N -0.012 108.847 108.800 0.098 0.000 3.782 212 G HA2 0.034 3.994 3.960 -0.000 0.000 0.288 212 G HA3 0.034 3.994 3.960 -0.000 0.000 0.288 212 G C -0.286 174.681 174.900 0.111 0.000 1.300 212 G CA -0.318 44.843 45.100 0.101 0.000 1.261 212 G HN 0.323 nan 8.290 nan 0.000 0.591 213 Q N -1.044 118.792 119.800 0.059 0.000 2.452 213 Q HA -0.235 4.105 4.340 -0.000 0.000 0.248 213 Q C 1.533 177.595 176.000 0.103 0.000 0.874 213 Q CA 1.169 56.993 55.803 0.035 0.000 1.208 213 Q CB -1.880 26.946 28.738 0.146 0.000 1.569 213 Q HN 1.552 nan 8.270 nan 0.000 0.579 214 G N 0.481 109.311 108.800 0.050 0.000 2.203 214 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.263 214 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.263 214 G C 0.110 175.131 174.900 0.202 0.000 1.012 214 G CA 0.929 46.071 45.100 0.070 0.000 0.749 214 G HN 0.402 nan 8.290 nan 0.000 0.512 215 M N 0.807 120.514 119.600 0.179 0.000 2.249 215 M HA 0.355 4.835 4.480 -0.000 0.000 0.351 215 M C 0.036 176.288 176.300 -0.079 0.000 1.180 215 M CA -0.690 54.535 55.300 -0.125 0.000 1.127 215 M CB 0.636 33.100 32.600 -0.228 0.000 1.546 215 M HN 0.127 nan 8.290 nan 0.000 0.461 216 D N 5.508 125.849 120.400 -0.098 0.000 2.371 216 D HA 0.123 4.763 4.640 -0.000 0.000 0.256 216 D C -1.899 174.378 176.300 -0.037 0.000 1.193 216 D CA -1.695 52.304 54.000 -0.002 0.000 0.881 216 D CB 1.250 42.109 40.800 0.097 0.000 1.143 216 D HN 0.329 nan 8.370 nan 0.000 0.473 217 P HA -0.096 nan 4.420 nan 0.000 0.218 217 P C 0.295 177.573 177.300 -0.037 0.000 1.146 217 P CA 1.022 64.108 63.100 -0.023 0.000 0.813 217 P CB 0.263 31.957 31.700 -0.009 0.000 0.778 218 N N -1.368 117.310 118.700 -0.037 0.000 2.234 218 N HA 0.080 4.820 4.740 -0.000 0.000 0.227 218 N C 0.237 175.706 175.510 -0.069 0.000 1.151 218 N CA 0.022 53.041 53.050 -0.052 0.000 0.865 218 N CB 1.003 39.461 38.487 -0.048 0.000 1.066 218 N HN 0.140 nan 8.380 nan 0.000 0.515 219 R N 1.298 121.761 120.500 -0.062 0.000 2.575 219 R HA 0.202 4.542 4.340 -0.000 0.000 0.292 219 R C -0.899 175.367 176.300 -0.057 0.000 1.246 219 R CA -0.691 55.372 56.100 -0.062 0.000 0.973 219 R CB 1.240 31.492 30.300 -0.081 0.000 1.187 219 R HN -0.145 nan 8.270 nan 0.000 0.478 220 R N 3.249 123.670 120.500 -0.132 0.000 2.504 220 R HA -0.129 4.211 4.340 -0.000 0.000 0.291 220 R C -0.421 175.763 176.300 -0.193 0.000 0.974 220 R CA 0.977 56.910 56.100 -0.280 0.000 1.077 220 R CB -0.183 29.860 30.300 -0.428 0.000 0.926 220 R HN 0.581 nan 8.270 nan 0.000 0.407 221 Y N 0.878 121.073 120.300 -0.175 0.000 4.079 221 Y HA -0.282 4.268 4.550 -0.000 0.000 0.223 221 Y C -0.437 175.300 175.900 -0.271 0.000 1.155 221 Y CA 0.831 58.800 58.100 -0.220 0.000 1.805 221 Y CB -2.199 36.325 38.460 0.106 0.000 1.571 221 Y HN 0.630 nan 8.280 nan 0.000 0.654 222 W N 1.606 122.641 121.300 -0.442 0.000 2.376 222 W HA 0.575 5.235 4.660 -0.000 0.000 0.312 222 W C -1.350 174.877 176.519 -0.487 0.000 1.060 222 W CA -1.093 56.093 57.345 -0.266 0.000 1.221 222 W CB 0.737 30.108 29.460 -0.148 0.000 1.281 222 W HN -0.084 nan 8.180 nan 0.000 0.456 223 F N 7.682 127.307 119.950 -0.541 0.000 2.434 223 F HA 0.279 4.806 4.527 -0.000 0.000 0.355 223 F C -1.258 174.311 175.800 -0.384 0.000 1.115 223 F CA -2.058 55.752 58.000 -0.317 0.000 1.010 223 F CB 1.060 39.907 39.000 -0.254 0.000 1.234 223 F HN 0.179 nan 8.300 nan 0.000 0.439 224 P HA 0.036 nan 4.420 nan 0.000 0.227 224 P C 0.046 177.338 177.300 -0.013 0.000 1.161 224 P CA 1.095 64.199 63.100 0.007 0.000 0.788 224 P CB 0.754 32.517 31.700 0.105 0.000 0.822 225 I N -5.593 114.968 120.570 -0.015 0.000 3.279 225 I HA 0.448 4.618 4.170 -0.000 0.000 0.315 225 I C -0.853 175.196 176.117 -0.112 0.000 1.187 225 I CA -1.770 59.494 61.300 -0.060 0.000 0.953 225 I CB 2.324 40.288 38.000 -0.059 0.000 1.279 225 I HN -0.506 nan 8.210 nan 0.000 0.465 226 V N 2.507 122.314 119.914 -0.179 0.000 2.455 226 V HA 0.589 4.709 4.120 -0.000 0.000 0.273 226 V C 0.811 176.618 176.094 -0.478 0.000 1.045 226 V CA 0.540 62.663 62.300 -0.294 0.000 0.976 226 V CB 0.047 31.712 31.823 -0.262 0.000 0.993 226 V HN 0.967 nan 8.190 nan 0.000 0.475 227 G N 3.533 111.992 108.800 -0.569 0.000 3.209 227 G HA2 0.818 4.778 3.960 -0.000 0.000 0.236 227 G HA3 0.818 4.778 3.960 -0.000 0.000 0.236 227 G C -1.459 172.795 174.900 -1.077 0.000 1.329 227 G CA -0.514 44.100 45.100 -0.810 0.000 1.015 227 G HN 0.382 nan 8.290 nan 0.000 0.571 228 F N -1.562 118.208 119.950 -0.301 0.000 2.675 228 F HA 0.484 5.011 4.527 -0.000 0.000 0.324 228 F C -0.182 175.400 175.800 -0.364 0.000 1.106 228 F CA -1.294 56.401 58.000 -0.509 0.000 0.970 228 F CB 1.912 40.198 39.000 -1.190 0.000 1.385 228 F HN 0.302 nan 8.300 nan 0.000 0.489 229 N N 0.680 119.314 118.700 -0.111 0.000 2.817 229 N HA 0.159 4.899 4.740 -0.000 0.000 0.234 229 N C -1.173 174.450 175.510 0.189 0.000 1.066 229 N CA -0.088 52.985 53.050 0.038 0.000 0.926 229 N CB -0.184 38.341 38.487 0.063 0.000 1.176 229 N HN 0.440 nan 8.380 nan 0.000 0.506 230 Y N 1.029 121.416 120.300 0.145 0.000 2.696 230 Y HA 0.366 4.915 4.550 -0.000 0.000 0.260 230 Y C 0.506 176.466 175.900 0.099 0.000 1.165 230 Y CA -0.695 57.466 58.100 0.102 0.000 1.189 230 Y CB -0.077 38.428 38.460 0.076 0.000 1.180 230 Y HN 0.174 nan 8.280 nan 0.000 0.538 231 R N 0.768 121.415 120.500 0.246 0.000 2.590 231 R HA 0.210 4.550 4.340 -0.000 0.000 0.274 231 R C 0.324 176.728 176.300 0.173 0.000 1.061 231 R CA -0.105 56.107 56.100 0.188 0.000 1.081 231 R CB 0.731 31.127 30.300 0.160 0.000 0.984 231 R HN 0.190 nan 8.270 nan 0.000 0.448 232 M N 1.949 121.649 119.600 0.168 0.000 2.250 232 M HA 0.118 4.597 4.480 -0.000 0.000 0.344 232 M C 0.084 176.478 176.300 0.156 0.000 1.150 232 M CA -0.131 55.270 55.300 0.169 0.000 1.147 232 M CB 1.219 33.941 32.600 0.203 0.000 1.498 232 M HN 0.741 nan 8.290 nan 0.000 0.461 233 T N 0.503 115.140 114.554 0.138 0.000 2.849 233 T HA 0.187 4.537 4.350 -0.000 0.000 0.284 233 T C 0.730 175.509 174.700 0.131 0.000 1.004 233 T CA -0.704 61.475 62.100 0.131 0.000 1.021 233 T CB 0.801 69.734 68.868 0.108 0.000 1.013 233 T HN 0.810 nan 8.240 nan 0.000 0.527 234 N N 0.361 119.154 118.700 0.155 0.000 2.166 234 N HA -0.055 4.685 4.740 -0.000 0.000 0.186 234 N C 1.656 177.204 175.510 0.063 0.000 1.019 234 N CA 1.174 54.335 53.050 0.185 0.000 0.856 234 N CB -0.617 38.030 38.487 0.267 0.000 0.993 234 N HN 0.711 nan 8.380 nan 0.000 0.426 235 I N 0.364 120.954 120.570 0.033 0.000 2.179 235 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 235 I C 2.181 178.234 176.117 -0.106 0.000 1.088 235 I CA 1.140 62.406 61.300 -0.057 0.000 1.357 235 I CB -0.324 37.670 38.000 -0.010 0.000 1.051 235 I HN 0.261 nan 8.210 nan 0.000 0.409 236 Q N 0.580 120.358 119.800 -0.037 0.000 2.096 236 Q HA -0.209 4.131 4.340 -0.000 0.000 0.204 236 Q C 2.396 178.304 176.000 -0.154 0.000 0.982 236 Q CA 1.991 57.763 55.803 -0.051 0.000 0.850 236 Q CB -0.339 28.428 28.738 0.050 0.000 0.901 236 Q HN 0.583 nan 8.270 nan 0.000 0.422 237 A N 0.758 123.524 122.820 -0.090 0.000 1.969 237 A HA -0.056 4.263 4.320 -0.000 0.000 0.218 237 A C 2.240 179.583 177.584 -0.402 0.000 1.169 237 A CA 1.359 53.304 52.037 -0.153 0.000 0.635 237 A CB -0.700 18.410 19.000 0.182 0.000 0.810 237 A HN 0.395 nan 8.150 nan 0.000 0.445 238 A N 0.426 122.961 122.820 -0.474 0.000 1.858 238 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 238 A C 2.094 179.416 177.584 -0.435 0.000 1.190 238 A CA 1.565 53.075 52.037 -0.878 0.000 0.617 238 A CB -0.671 17.652 19.000 -1.128 0.000 0.827 238 A HN 0.492 nan 8.150 nan 0.000 0.443 239 I N -0.205 120.146 120.570 -0.365 0.000 2.208 239 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 239 I C 2.706 178.579 176.117 -0.406 0.000 1.097 239 I CA 1.202 62.324 61.300 -0.297 0.000 1.363 239 I CB -0.814 37.048 38.000 -0.230 0.000 1.051 239 I HN 0.413 nan 8.210 nan 0.000 0.413 240 G N 1.192 109.577 108.800 -0.692 0.000 2.446 240 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 240 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 240 G C 1.642 175.907 174.900 -1.060 0.000 1.168 240 G CA 0.657 45.030 45.100 -1.211 0.000 0.771 240 G HN 0.239 nan 8.290 nan 0.000 0.551 241 L N 1.496 122.195 121.223 -0.874 0.000 2.012 241 L HA 0.052 4.391 4.340 -0.000 0.000 0.210 241 L C 3.086 179.954 176.870 -0.003 0.000 1.073 241 L CA 2.290 56.976 54.840 -0.257 0.000 0.748 241 L CB -0.832 41.227 42.059 0.000 0.000 0.891 241 L HN 0.252 nan 8.230 nan 0.000 0.431 242 A N -1.525 121.320 122.820 0.042 0.000 1.933 242 A HA -0.204 4.115 4.320 -0.000 0.000 0.218 242 A C 2.179 179.747 177.584 -0.027 0.000 1.175 242 A CA 1.546 53.596 52.037 0.021 0.000 0.628 242 A CB -0.465 18.427 19.000 -0.181 0.000 0.814 242 A HN 0.620 nan 8.150 nan 0.000 0.444 243 Q N -1.112 118.640 119.800 -0.079 0.000 2.049 243 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 243 Q C 2.120 178.148 176.000 0.046 0.000 0.971 243 Q CA 1.262 57.070 55.803 0.008 0.000 0.833 243 Q CB -0.466 28.213 28.738 -0.099 0.000 0.896 243 Q HN 0.575 nan 8.270 nan 0.000 0.434 244 L N 1.779 122.995 121.223 -0.012 0.000 2.083 244 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 244 L C 1.861 178.715 176.870 -0.027 0.000 1.083 244 L CA 1.765 56.605 54.840 -0.000 0.000 0.752 244 L CB -0.557 41.590 42.059 0.147 0.000 0.899 244 L HN 0.170 nan 8.230 nan 0.000 0.433 245 E N -0.499 119.715 120.200 0.022 0.000 2.130 245 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 245 E C 1.417 178.006 176.600 -0.018 0.000 0.998 245 E CA 1.307 57.720 56.400 0.023 0.000 0.806 245 E CB -0.078 29.656 29.700 0.058 0.000 0.738 245 E HN 0.477 nan 8.360 nan 0.000 0.459 246 R N 0.280 120.759 120.500 -0.035 0.000 2.609 246 R HA 0.114 4.454 4.340 -0.000 0.000 0.326 246 R C 1.571 177.808 176.300 -0.105 0.000 1.090 246 R CA -0.213 55.807 56.100 -0.133 0.000 1.072 246 R CB 0.605 30.730 30.300 -0.292 0.000 1.330 246 R HN 0.001 nan 8.270 nan 0.000 0.572 247 V N 1.006 120.917 119.914 -0.004 0.000 2.332 247 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 247 V C 1.348 177.489 176.094 0.078 0.000 1.055 247 V CA 2.136 64.471 62.300 0.057 0.000 1.038 247 V CB 0.000 31.735 31.823 -0.148 0.000 0.651 247 V HN 0.367 nan 8.190 nan 0.000 0.450 248 D N -0.359 120.064 120.400 0.038 0.000 2.144 248 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 248 D C 2.098 178.415 176.300 0.029 0.000 0.984 248 D CA 1.633 55.671 54.000 0.063 0.000 0.834 248 D CB -0.092 40.745 40.800 0.061 0.000 0.955 248 D HN 0.583 nan 8.370 nan 0.000 0.465 249 E N -0.130 120.040 120.200 -0.051 0.000 2.107 249 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 249 E C 1.961 178.530 176.600 -0.051 0.000 0.982 249 E CA 0.766 57.111 56.400 -0.091 0.000 0.809 249 E CB -0.438 29.152 29.700 -0.182 0.000 0.756 249 E HN 0.545 nan 8.360 nan 0.000 0.459 250 H N -0.118 118.979 119.070 0.046 0.000 2.353 250 H HA -0.015 4.541 4.556 -0.000 0.000 0.300 250 H C 1.866 177.249 175.328 0.092 0.000 1.090 250 H CA 1.119 57.209 56.048 0.069 0.000 1.327 250 H CB 0.007 29.816 29.762 0.079 0.000 1.383 250 H HN 0.050 nan 8.280 nan 0.000 0.508 251 L N -0.077 121.279 121.223 0.221 0.000 2.141 251 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 251 L C 2.761 179.703 176.870 0.119 0.000 1.094 251 L CA 0.672 55.628 54.840 0.192 0.000 0.763 251 L CB -0.360 41.819 42.059 0.200 0.000 0.908 251 L HN 0.335 nan 8.230 nan 0.000 0.437 252 A N 0.150 123.014 122.820 0.074 0.000 1.930 252 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 252 A C 2.563 180.132 177.584 -0.025 0.000 1.175 252 A CA 1.522 53.567 52.037 0.014 0.000 0.627 252 A CB -0.580 18.417 19.000 -0.004 0.000 0.815 252 A HN 0.371 nan 8.150 nan 0.000 0.443 253 A N -0.306 122.520 122.820 0.011 0.000 1.877 253 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 253 A C 2.262 179.820 177.584 -0.043 0.000 1.186 253 A CA 1.712 53.743 52.037 -0.011 0.000 0.620 253 A CB -0.487 18.559 19.000 0.078 0.000 0.822 253 A HN 0.512 nan 8.150 nan 0.000 0.443 254 R N -0.784 119.739 120.500 0.039 0.000 2.081 254 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 254 R C 2.191 178.464 176.300 -0.045 0.000 1.131 254 R CA 1.705 57.832 56.100 0.045 0.000 0.960 254 R CB -0.249 30.148 30.300 0.162 0.000 0.856 254 R HN 0.682 nan 8.270 nan 0.000 0.436 255 E N -0.264 119.911 120.200 -0.042 0.000 2.160 255 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 255 E C 1.996 178.430 176.600 -0.276 0.000 0.991 255 E CA 1.164 57.496 56.400 -0.112 0.000 0.810 255 E CB 0.043 29.705 29.700 -0.063 0.000 0.742 255 E HN 0.170 nan 8.360 nan 0.000 0.466 256 R N -0.051 120.229 120.500 -0.367 0.000 2.075 256 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 256 R C 2.123 177.819 176.300 -1.007 0.000 1.126 256 R CA 1.204 56.876 56.100 -0.713 0.000 0.963 256 R CB -0.138 29.738 30.300 -0.705 0.000 0.858 256 R HN 0.076 nan 8.270 nan 0.000 0.435 257 V N 0.479 120.022 119.914 -0.619 0.000 2.343 257 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 257 V C 2.343 178.279 176.094 -0.263 0.000 1.051 257 V CA 1.595 63.699 62.300 -0.327 0.000 1.036 257 V CB -0.163 31.596 31.823 -0.107 0.000 0.654 257 V HN 0.206 nan 8.190 nan 0.000 0.451 258 V N 0.777 120.538 119.914 -0.256 0.000 2.427 258 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 258 V C 2.609 178.535 176.094 -0.280 0.000 1.051 258 V CA 2.013 64.137 62.300 -0.293 0.000 1.048 258 V CB -1.296 30.212 31.823 -0.525 0.000 0.666 258 V HN 0.618 nan 8.190 nan 0.000 0.456 259 G N -0.997 107.605 108.800 -0.330 0.000 2.422 259 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 259 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 259 G C 1.303 176.118 174.900 -0.141 0.000 1.146 259 G CA 0.687 45.630 45.100 -0.262 0.000 0.769 259 G HN 0.495 nan 8.290 nan 0.000 0.547 260 W N 0.055 121.227 121.300 -0.214 0.000 2.379 260 W HA 0.062 4.722 4.660 -0.000 0.000 0.307 260 W C 2.318 178.668 176.519 -0.282 0.000 1.200 260 W CA 0.392 57.580 57.345 -0.262 0.000 1.297 260 W CB -1.313 27.933 29.460 -0.356 0.000 1.140 260 W HN 0.232 nan 8.180 nan 0.000 0.507 261 Y N 0.914 121.119 120.300 -0.159 0.000 2.165 261 Y HA -0.220 4.330 4.550 -0.000 0.000 0.286 261 Y C 2.523 178.288 175.900 -0.225 0.000 1.155 261 Y CA 1.614 59.482 58.100 -0.387 0.000 1.164 261 Y CB -0.942 36.836 38.460 -1.135 0.000 0.978 261 Y HN -0.109 nan 8.280 nan 0.000 0.513 262 E N 0.038 120.241 120.200 0.005 0.000 2.077 262 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 262 E C 2.202 178.840 176.600 0.063 0.000 0.989 262 E CA 1.384 57.826 56.400 0.070 0.000 0.800 262 E CB -0.336 29.380 29.700 0.027 0.000 0.746 262 E HN 0.623 nan 8.360 nan 0.000 0.452 263 Q N 0.618 120.446 119.800 0.047 0.000 2.062 263 Q HA -0.099 4.241 4.340 -0.000 0.000 0.196 263 Q C 1.720 177.746 176.000 0.043 0.000 0.967 263 Q CA 1.126 56.958 55.803 0.048 0.000 0.832 263 Q CB 0.102 28.875 28.738 0.060 0.000 0.899 263 Q HN 0.096 nan 8.270 nan 0.000 0.442 264 K N 0.255 120.678 120.400 0.038 0.000 2.296 264 K HA 0.004 4.324 4.320 -0.000 0.000 0.200 264 K C 1.976 178.600 176.600 0.041 0.000 1.048 264 K CA 0.477 56.775 56.287 0.019 0.000 0.966 264 K CB 0.093 32.579 32.500 -0.024 0.000 0.754 264 K HN 0.225 nan 8.250 nan 0.000 0.466 265 L N 0.836 122.103 121.223 0.074 0.000 2.362 265 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 265 L C 2.396 179.307 176.870 0.069 0.000 1.134 265 L CA 0.339 55.233 54.840 0.090 0.000 0.807 265 L CB -0.479 41.663 42.059 0.139 0.000 0.927 265 L HN 0.210 nan 8.230 nan 0.000 0.447 266 A N 0.084 122.938 122.820 0.057 0.000 1.978 266 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 266 A C 2.305 179.909 177.584 0.034 0.000 1.170 266 A CA 1.199 53.263 52.037 0.045 0.000 0.636 266 A CB -0.387 18.636 19.000 0.038 0.000 0.810 266 A HN 0.316 nan 8.150 nan 0.000 0.448 267 R N -0.519 119.998 120.500 0.028 0.000 2.159 267 R HA -0.079 4.261 4.340 -0.000 0.000 0.237 267 R C 1.461 177.774 176.300 0.022 0.000 1.131 267 R CA 1.187 57.298 56.100 0.019 0.000 0.982 267 R CB -0.523 29.784 30.300 0.011 0.000 0.868 267 R HN 0.574 nan 8.270 nan 0.000 0.453 268 L N -0.396 120.846 121.223 0.032 0.000 2.567 268 L HA 0.129 4.469 4.340 -0.000 0.000 0.225 268 L C 1.468 178.358 176.870 0.032 0.000 1.119 268 L CA 0.249 55.108 54.840 0.032 0.000 0.871 268 L CB -0.479 41.605 42.059 0.042 0.000 1.036 268 L HN 0.268 nan 8.230 nan 0.000 0.459 269 G N 2.387 111.207 108.800 0.034 0.000 2.627 269 G HA2 -0.460 3.500 3.960 -0.000 0.000 0.312 269 G HA3 -0.460 3.500 3.960 -0.000 0.000 0.312 269 G C 0.674 175.594 174.900 0.034 0.000 1.299 269 G CA 0.619 45.738 45.100 0.031 0.000 0.989 269 G HN 0.571 nan 8.290 nan 0.000 0.547 270 N N 1.425 120.142 118.700 0.027 0.000 2.501 270 N HA 0.017 4.757 4.740 -0.000 0.000 0.195 270 N C 1.716 177.242 175.510 0.026 0.000 1.213 270 N CA 0.948 54.014 53.050 0.027 0.000 0.864 270 N CB -0.206 38.294 38.487 0.021 0.000 0.999 270 N HN 0.718 nan 8.380 nan 0.000 0.454 271 R N -0.128 120.389 120.500 0.027 0.000 2.276 271 R HA 0.074 4.414 4.340 -0.000 0.000 0.203 271 R C 0.420 176.738 176.300 0.029 0.000 1.017 271 R CA 0.560 56.675 56.100 0.025 0.000 1.010 271 R CB 0.198 30.512 30.300 0.023 0.000 0.900 271 R HN 0.302 nan 8.270 nan 0.000 0.469 272 V N -3.587 116.350 119.914 0.037 0.000 3.130 272 V HA 0.499 4.619 4.120 -0.000 0.000 0.310 272 V C -0.509 175.612 176.094 0.046 0.000 1.158 272 V CA -0.942 61.383 62.300 0.042 0.000 1.029 272 V CB 2.297 34.152 31.823 0.053 0.000 1.057 272 V HN -0.222 nan 8.190 nan 0.000 0.436 273 T N 2.229 116.810 114.554 0.045 0.000 2.788 273 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 273 T C -0.151 174.579 174.700 0.050 0.000 1.009 273 T CA -0.416 61.711 62.100 0.045 0.000 0.949 273 T CB 0.726 69.612 68.868 0.031 0.000 0.946 273 T HN 0.769 nan 8.240 nan 0.000 0.453 274 K N 3.922 124.360 120.400 0.063 0.000 2.380 274 K HA 0.186 4.506 4.320 -0.000 0.000 0.267 274 K C -2.112 174.495 176.600 0.011 0.000 0.990 274 K CA -1.378 54.940 56.287 0.051 0.000 0.946 274 K CB 0.254 32.825 32.500 0.119 0.000 0.937 274 K HN 0.317 nan 8.250 nan 0.000 0.491 275 P HA -0.063 nan 4.420 nan 0.000 0.266 275 P C -0.908 176.462 177.300 0.116 0.000 1.215 275 P CA 0.204 63.318 63.100 0.023 0.000 0.763 275 P CB 0.331 31.989 31.700 -0.070 0.000 0.806 276 H N 3.274 122.369 119.070 0.041 0.000 2.848 276 H HA 0.209 4.764 4.556 -0.000 0.000 0.341 276 H C -0.676 174.730 175.328 0.130 0.000 1.060 276 H CA 0.130 56.211 56.048 0.055 0.000 1.444 276 H CB 0.356 30.110 29.762 -0.012 0.000 1.446 276 H HN 0.043 nan 8.280 nan 0.000 0.583 277 V N 5.582 125.214 119.914 -0.471 0.000 2.313 277 V HA 0.424 4.544 4.120 -0.000 0.000 0.278 277 V C 0.355 176.236 176.094 -0.354 0.000 1.017 277 V CA -0.513 61.670 62.300 -0.195 0.000 0.823 277 V CB 0.613 32.483 31.823 0.079 0.000 1.010 277 V HN 1.091 nan 8.190 nan 0.000 0.443 278 A N 5.156 127.877 122.820 -0.165 0.000 2.498 278 A HA 0.390 4.710 4.320 -0.000 0.000 0.239 278 A C 0.747 178.330 177.584 -0.002 0.000 1.068 278 A CA -0.039 51.984 52.037 -0.022 0.000 0.766 278 A CB 0.090 19.138 19.000 0.081 0.000 1.003 278 A HN 0.906 nan 8.150 nan 0.000 0.497 279 L N 2.628 123.856 121.223 0.009 0.000 2.672 279 L HA 0.002 4.342 4.340 -0.000 0.000 0.236 279 L C 1.960 178.814 176.870 -0.026 0.000 1.186 279 L CA 0.722 55.562 54.840 -0.001 0.000 0.977 279 L CB -0.834 41.226 42.059 0.002 0.000 1.203 279 L HN 1.012 nan 8.230 nan 0.000 0.448 280 T N -3.376 111.162 114.554 -0.027 0.000 3.055 280 T HA 0.274 4.624 4.350 -0.000 0.000 0.265 280 T C 0.964 175.573 174.700 -0.151 0.000 1.111 280 T CA 0.545 62.564 62.100 -0.135 0.000 1.118 280 T CB 0.358 69.183 68.868 -0.072 0.000 0.909 280 T HN 0.453 nan 8.240 nan 0.000 0.501 281 G N 0.355 109.134 108.800 -0.034 0.000 2.336 281 G HA2 0.378 4.338 3.960 -0.000 0.000 0.286 281 G HA3 0.378 4.338 3.960 -0.000 0.000 0.286 281 G C -1.733 173.199 174.900 0.053 0.000 1.269 281 G CA -1.182 43.913 45.100 -0.009 0.000 0.873 281 G HN 0.346 nan 8.290 nan 0.000 0.494 282 R N 0.328 120.871 120.500 0.072 0.000 2.340 282 R HA 0.363 4.702 4.340 -0.000 0.000 0.300 282 R C -0.862 175.540 176.300 0.170 0.000 1.069 282 R CA -0.543 55.633 56.100 0.127 0.000 0.984 282 R CB 0.337 30.708 30.300 0.120 0.000 1.003 282 R HN 0.596 nan 8.270 nan 0.000 0.459 283 H N 5.339 124.464 119.070 0.092 0.000 2.556 283 H HA 0.090 4.646 4.556 -0.000 0.000 0.310 283 H C 0.811 176.221 175.328 0.138 0.000 1.057 283 H CA -0.561 55.495 56.048 0.014 0.000 1.264 283 H CB 1.422 31.109 29.762 -0.126 0.000 1.404 283 H HN 0.500 nan 8.280 nan 0.000 0.462 284 V N 2.940 123.127 119.914 0.456 0.000 3.380 284 V HA 0.067 4.187 4.120 -0.000 0.000 0.268 284 V C 0.630 177.055 176.094 0.552 0.000 1.168 284 V CA 0.332 62.903 62.300 0.452 0.000 1.156 284 V CB -1.400 30.644 31.823 0.369 0.000 0.785 284 V HN 0.704 nan 8.190 nan 0.000 0.487 285 F N -0.946 119.330 119.950 0.543 0.000 2.905 285 F HA -0.212 4.315 4.527 -0.000 0.000 0.291 285 F C 1.067 177.067 175.800 0.335 0.000 1.002 285 F CA 0.781 58.963 58.000 0.304 0.000 0.978 285 F CB -2.016 37.028 39.000 0.074 0.000 1.036 285 F HN 0.552 nan 8.300 nan 0.000 0.820 286 W N 1.108 122.628 121.300 0.366 0.000 2.338 286 W HA -0.053 4.607 4.660 -0.000 0.000 0.304 286 W C 0.927 177.631 176.519 0.309 0.000 1.212 286 W CA 1.747 59.281 57.345 0.314 0.000 1.264 286 W CB 0.118 29.748 29.460 0.284 0.000 1.142 286 W HN 0.059 nan 8.180 nan 0.000 0.512 287 M N -0.053 119.504 119.600 -0.072 0.000 2.393 287 M HA 0.131 4.611 4.480 -0.000 0.000 0.299 287 M C -1.748 174.570 176.300 0.029 0.000 1.103 287 M CA -1.195 53.925 55.300 -0.300 0.000 0.910 287 M CB 1.175 33.391 32.600 -0.641 0.000 1.659 287 M HN -0.105 nan 8.290 nan 0.000 0.445 288 Y N 1.827 122.072 120.300 -0.091 0.000 2.425 288 Y HA 0.389 4.939 4.550 -0.000 0.000 0.347 288 Y C -0.372 175.381 175.900 -0.246 0.000 0.976 288 Y CA 0.339 58.415 58.100 -0.040 0.000 1.190 288 Y CB 0.704 38.961 38.460 -0.339 0.000 1.136 288 Y HN 0.560 nan 8.280 nan 0.000 0.517 289 T N 7.149 121.446 114.554 -0.428 0.000 2.788 289 T HA 0.467 4.817 4.350 -0.000 0.000 0.296 289 T C -0.502 174.056 174.700 -0.238 0.000 1.009 289 T CA -0.650 61.193 62.100 -0.429 0.000 0.949 289 T CB 0.214 68.634 68.868 -0.748 0.000 0.946 289 T HN 0.532 nan 8.240 nan 0.000 0.453 290 V N 2.010 121.831 119.914 -0.155 0.000 2.966 290 V HA 0.710 4.830 4.120 -0.000 0.000 0.317 290 V C -0.275 175.849 176.094 0.050 0.000 1.070 290 V CA -1.392 60.893 62.300 -0.026 0.000 1.008 290 V CB 1.359 33.182 31.823 -0.001 0.000 1.070 290 V HN 0.726 nan 8.190 nan 0.000 0.457 291 R N 2.114 122.671 120.500 0.094 0.000 2.343 291 R HA 0.588 4.928 4.340 -0.000 0.000 0.320 291 R C -0.783 175.545 176.300 0.047 0.000 0.956 291 R CA -0.720 55.436 56.100 0.094 0.000 0.836 291 R CB 1.573 31.943 30.300 0.116 0.000 1.151 291 R HN 0.690 nan 8.270 nan 0.000 0.450 292 L N 1.918 123.159 121.223 0.031 0.000 2.529 292 L HA 0.022 4.362 4.340 -0.000 0.000 0.287 292 L C 1.339 178.224 176.870 0.025 0.000 1.241 292 L CA 0.167 55.021 54.840 0.023 0.000 0.857 292 L CB 0.003 42.071 42.059 0.014 0.000 1.113 292 L HN 0.773 nan 8.230 nan 0.000 0.504 293 G N 1.897 110.711 108.800 0.023 0.000 2.353 293 G HA2 0.004 3.964 3.960 -0.000 0.000 0.239 293 G HA3 0.004 3.964 3.960 -0.000 0.000 0.239 293 G C 0.654 175.565 174.900 0.019 0.000 1.295 293 G CA -0.331 44.781 45.100 0.021 0.000 0.884 293 G HN 0.889 nan 8.290 nan 0.000 0.537 294 E N 1.666 121.876 120.200 0.017 0.000 2.077 294 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 294 E C 2.667 179.276 176.600 0.015 0.000 0.989 294 E CA 1.311 57.721 56.400 0.016 0.000 0.800 294 E CB -0.121 29.588 29.700 0.014 0.000 0.746 294 E HN 0.618 nan 8.360 nan 0.000 0.452 295 G N 0.843 109.652 108.800 0.014 0.000 2.499 295 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.221 295 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.221 295 G C 0.638 175.545 174.900 0.012 0.000 1.109 295 G CA 0.310 45.417 45.100 0.012 0.000 0.749 295 G HN 0.069 nan 8.290 nan 0.000 0.568 296 L N 0.702 121.933 121.223 0.013 0.000 2.479 296 L HA 0.135 4.475 4.340 -0.000 0.000 0.270 296 L C 2.042 178.919 176.870 0.012 0.000 1.236 296 L CA 0.293 55.141 54.840 0.013 0.000 0.823 296 L CB 1.034 43.101 42.059 0.014 0.000 1.098 296 L HN 0.236 nan 8.230 nan 0.000 0.500 297 S N -1.709 113.998 115.700 0.011 0.000 2.497 297 S HA 0.002 4.472 4.470 -0.000 0.000 0.218 297 S C 0.878 175.485 174.600 0.011 0.000 1.023 297 S CA -0.008 58.199 58.200 0.011 0.000 0.913 297 S CB 0.235 63.441 63.200 0.010 0.000 0.800 297 S HN 0.704 nan 8.310 nan 0.000 0.505 298 T N 2.783 117.344 114.554 0.011 0.000 2.788 298 T HA 0.474 4.824 4.350 -0.000 0.000 0.287 298 T C 0.150 174.857 174.700 0.012 0.000 1.007 298 T CA 0.308 62.414 62.100 0.011 0.000 1.005 298 T CB 0.792 69.666 68.868 0.010 0.000 1.012 298 T HN 0.625 nan 8.240 nan 0.000 0.530 299 T N 0.777 115.338 114.554 0.013 0.000 2.940 299 T HA 0.449 4.798 4.350 -0.000 0.000 0.288 299 T C 1.250 175.956 174.700 0.010 0.000 1.033 299 T CA -1.029 61.079 62.100 0.014 0.000 1.033 299 T CB 1.484 70.363 68.868 0.018 0.000 1.079 299 T HN 0.478 nan 8.240 nan 0.000 0.496 300 R N 0.654 121.158 120.500 0.007 0.000 2.094 300 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 300 R C 1.167 177.465 176.300 -0.002 0.000 1.137 300 R CA 2.209 58.307 56.100 -0.004 0.000 0.943 300 R CB -1.028 29.262 30.300 -0.016 0.000 0.850 300 R HN 0.765 nan 8.270 nan 0.000 0.433 301 D N -0.012 120.394 120.400 0.009 0.000 2.219 301 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 301 D C 1.878 178.187 176.300 0.015 0.000 0.970 301 D CA 0.814 54.823 54.000 0.016 0.000 0.851 301 D CB -0.161 40.661 40.800 0.035 0.000 0.943 301 D HN 0.200 nan 8.370 nan 0.000 0.488 302 Q N 0.654 120.463 119.800 0.014 0.000 2.119 302 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 302 Q C 2.014 178.020 176.000 0.009 0.000 0.972 302 Q CA 0.852 56.663 55.803 0.013 0.000 0.847 302 Q CB -0.283 28.462 28.738 0.013 0.000 0.903 302 Q HN 0.082 nan 8.270 nan 0.000 0.433 303 V N 0.397 120.314 119.914 0.006 0.000 2.295 303 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 303 V C 2.228 178.323 176.094 0.003 0.000 1.049 303 V CA 1.829 64.131 62.300 0.004 0.000 1.024 303 V CB -0.546 31.277 31.823 -0.000 0.000 0.648 303 V HN 0.400 nan 8.190 nan 0.000 0.447 304 I N -0.315 120.255 120.570 -0.000 0.000 2.208 304 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 304 I C 2.560 178.682 176.117 0.008 0.000 1.097 304 I CA 1.740 63.040 61.300 0.000 0.000 1.363 304 I CB -0.436 37.563 38.000 -0.001 0.000 1.051 304 I HN 0.331 nan 8.210 nan 0.000 0.413 305 K N 0.347 120.754 120.400 0.012 0.000 2.057 305 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 305 K C 1.665 178.272 176.600 0.012 0.000 1.049 305 K CA 1.487 57.783 56.287 0.014 0.000 0.931 305 K CB -0.243 32.266 32.500 0.015 0.000 0.714 305 K HN 0.274 nan 8.250 nan 0.000 0.440 306 D N 1.157 121.563 120.400 0.010 0.000 2.144 306 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 306 D C 1.956 178.261 176.300 0.009 0.000 0.978 306 D CA 0.873 54.878 54.000 0.009 0.000 0.833 306 D CB -0.123 40.682 40.800 0.008 0.000 0.961 306 D HN 0.114 nan 8.370 nan 0.000 0.470 307 L N 0.505 121.733 121.223 0.009 0.000 2.093 307 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 307 L C 2.164 179.041 176.870 0.012 0.000 1.085 307 L CA 0.950 55.797 54.840 0.010 0.000 0.755 307 L CB -0.312 41.754 42.059 0.010 0.000 0.904 307 L HN -0.051 nan 8.230 nan 0.000 0.435 308 D N 0.502 120.910 120.400 0.014 0.000 2.117 308 D HA -0.189 4.451 4.640 -0.000 0.000 0.197 308 D C 2.158 178.466 176.300 0.014 0.000 0.987 308 D CA 1.486 55.496 54.000 0.016 0.000 0.829 308 D CB 0.142 40.953 40.800 0.019 0.000 0.961 308 D HN 0.222 nan 8.370 nan 0.000 0.460 309 A N -0.067 122.760 122.820 0.012 0.000 2.024 309 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 309 A C 2.221 179.809 177.584 0.008 0.000 1.164 309 A CA 0.875 52.918 52.037 0.010 0.000 0.643 309 A CB -0.644 18.361 19.000 0.009 0.000 0.806 309 A HN 0.389 nan 8.150 nan 0.000 0.451 310 L N -0.995 120.233 121.223 0.007 0.000 2.627 310 L HA 0.241 4.581 4.340 -0.000 0.000 0.232 310 L C 1.487 178.359 176.870 0.005 0.000 1.150 310 L CA 0.469 55.312 54.840 0.004 0.000 0.917 310 L CB -0.171 41.889 42.059 0.003 0.000 1.104 310 L HN 0.541 nan 8.230 nan 0.000 0.445 311 G N 0.840 109.645 108.800 0.009 0.000 2.137 311 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.237 311 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.237 311 G C 0.033 174.943 174.900 0.017 0.000 1.002 311 G CA -0.133 44.974 45.100 0.012 0.000 0.702 311 G HN 0.322 nan 8.290 nan 0.000 0.515 312 I N 0.595 121.176 120.570 0.018 0.000 2.382 312 I HA 0.371 4.541 4.170 -0.000 0.000 0.286 312 I C 0.292 176.425 176.117 0.027 0.000 1.002 312 I CA -0.727 60.587 61.300 0.025 0.000 1.135 312 I CB 1.783 39.795 38.000 0.021 0.000 1.288 312 I HN 0.177 nan 8.210 nan 0.000 0.448 313 E N 5.091 125.313 120.200 0.037 0.000 2.301 313 E HA 0.528 4.878 4.350 -0.000 0.000 0.275 313 E C -0.682 175.934 176.600 0.026 0.000 1.030 313 E CA -0.208 56.213 56.400 0.036 0.000 0.852 313 E CB 1.131 30.860 29.700 0.049 0.000 1.060 313 E HN 0.717 nan 8.360 nan 0.000 0.401 314 S N 3.686 119.393 115.700 0.011 0.000 2.656 314 S HA 0.673 5.143 4.470 -0.000 0.000 0.273 314 S C -0.931 173.652 174.600 -0.028 0.000 1.168 314 S CA -1.158 57.031 58.200 -0.019 0.000 0.817 314 S CB 1.761 64.944 63.200 -0.028 0.000 1.146 314 S HN 0.432 nan 8.310 nan 0.000 0.475 315 R N 0.346 120.802 120.500 -0.074 0.000 2.808 315 R HA 0.677 5.017 4.340 -0.000 0.000 0.272 315 R C -3.145 173.068 176.300 -0.145 0.000 0.995 315 R CA -2.069 53.984 56.100 -0.077 0.000 0.917 315 R CB 2.045 32.306 30.300 -0.066 0.000 1.217 315 R HN 0.573 nan 8.270 nan 0.000 0.471 316 P HA 0.199 nan 4.420 nan 0.000 0.284 316 P C -0.074 177.030 177.300 -0.326 0.000 1.258 316 P CA -0.510 62.469 63.100 -0.201 0.000 0.824 316 P CB 1.055 32.654 31.700 -0.169 0.000 1.038 317 V N 3.383 123.094 119.914 -0.339 0.000 2.763 317 V HA -0.054 4.066 4.120 -0.000 0.000 0.306 317 V C 0.799 176.698 176.094 -0.326 0.000 1.059 317 V CA 0.365 62.429 62.300 -0.392 0.000 1.138 317 V CB -1.025 30.639 31.823 -0.264 0.000 0.940 317 V HN 0.340 nan 8.190 nan 0.000 0.489 318 F N 3.807 123.784 119.950 0.044 0.000 2.646 318 F HA 0.042 4.569 4.527 -0.000 0.000 0.363 318 F C 1.165 176.932 175.800 -0.054 0.000 1.143 318 F CA 0.265 58.281 58.000 0.027 0.000 1.356 318 F CB -0.295 38.763 39.000 0.097 0.000 1.055 318 F HN 0.466 nan 8.300 nan 0.000 0.606 319 H N 3.069 122.281 119.070 0.236 0.000 2.767 319 H HA 0.148 4.704 4.556 -0.000 0.000 0.316 319 H C -2.018 173.367 175.328 0.095 0.000 1.059 319 H CA -1.603 54.511 56.048 0.110 0.000 1.461 319 H CB 0.506 30.306 29.762 0.065 0.000 1.475 319 H HN 0.191 nan 8.280 nan 0.000 0.531 320 P HA -0.060 nan 4.420 nan 0.000 0.269 320 P C 1.315 178.624 177.300 0.015 0.000 1.209 320 P CA -0.340 62.810 63.100 0.083 0.000 0.776 320 P CB 0.776 32.516 31.700 0.066 0.000 0.876 321 M N 2.092 121.723 119.600 0.051 0.000 2.089 321 M HA -0.210 4.270 4.480 -0.000 0.000 0.257 321 M C 1.966 178.321 176.300 0.093 0.000 1.071 321 M CA 2.109 57.446 55.300 0.061 0.000 1.096 321 M CB -1.962 30.600 32.600 -0.064 0.000 1.330 321 M HN 0.585 nan 8.290 nan 0.000 0.403 322 H N 0.153 119.238 119.070 0.026 0.000 2.561 322 H HA 0.018 4.574 4.556 -0.000 0.000 0.278 322 H C 1.615 176.964 175.328 0.035 0.000 1.014 322 H CA 1.241 57.302 56.048 0.021 0.000 1.211 322 H CB -0.888 28.866 29.762 -0.013 0.000 1.365 322 H HN 0.629 nan 8.280 nan 0.000 0.594 323 I N -2.883 117.478 120.570 -0.349 0.000 3.956 323 I HA 0.283 4.453 4.170 -0.000 0.000 0.333 323 I C 0.285 176.343 176.117 -0.099 0.000 1.302 323 I CA -0.310 60.856 61.300 -0.224 0.000 1.122 323 I CB 0.223 38.072 38.000 -0.252 0.000 1.013 323 I HN -0.085 nan 8.210 nan 0.000 0.405 324 M N 1.043 120.609 119.600 -0.057 0.000 2.598 324 M HA 0.435 4.915 4.480 -0.000 0.000 0.317 324 M C -1.723 174.551 176.300 -0.043 0.000 1.201 324 M CA -1.659 53.608 55.300 -0.055 0.000 0.971 324 M CB 1.136 33.713 32.600 -0.038 0.000 1.657 324 M HN -0.305 nan 8.290 nan 0.000 0.470 325 P HA -0.107 nan 4.420 nan 0.000 0.216 325 P C -1.532 175.705 177.300 -0.104 0.000 1.153 325 P CA 1.632 64.691 63.100 -0.069 0.000 0.858 325 P CB -1.166 30.489 31.700 -0.075 0.000 0.789 326 P HA -0.109 nan 4.420 nan 0.000 0.220 326 P C 0.477 177.418 177.300 -0.599 0.000 1.148 326 P CA 1.431 64.242 63.100 -0.482 0.000 0.803 326 P CB -0.282 30.987 31.700 -0.719 0.000 0.782 327 Y N -2.672 117.645 120.300 0.030 0.000 2.675 327 Y HA 0.501 5.051 4.550 -0.000 0.000 0.248 327 Y C 1.993 177.822 175.900 -0.119 0.000 1.161 327 Y CA -0.572 57.468 58.100 -0.099 0.000 1.203 327 Y CB -0.765 37.617 38.460 -0.130 0.000 1.262 327 Y HN -0.158 nan 8.280 nan 0.000 0.544 328 A N 0.372 123.254 122.820 0.103 0.000 2.024 328 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 328 A C 1.949 179.589 177.584 0.093 0.000 1.164 328 A CA 2.054 54.145 52.037 0.090 0.000 0.643 328 A CB -0.916 18.125 19.000 0.068 0.000 0.806 328 A HN 0.667 nan 8.150 nan 0.000 0.451 329 H N -0.833 118.272 119.070 0.059 0.000 2.559 329 H HA 0.119 4.675 4.556 -0.000 0.000 0.273 329 H C 1.096 176.461 175.328 0.063 0.000 1.000 329 H CA 0.984 57.060 56.048 0.048 0.000 1.195 329 H CB -0.475 29.304 29.762 0.028 0.000 1.368 329 H HN 0.476 nan 8.280 nan 0.000 0.592 330 L N 0.920 121.947 121.223 -0.327 0.000 2.700 330 L HA 0.397 4.737 4.340 -0.000 0.000 0.234 330 L C 1.082 177.901 176.870 -0.084 0.000 1.156 330 L CA -0.266 54.440 54.840 -0.223 0.000 0.946 330 L CB 0.113 41.995 42.059 -0.295 0.000 1.216 330 L HN 0.153 nan 8.230 nan 0.000 0.493 331 A N 0.808 123.626 122.820 -0.005 0.000 2.483 331 A HA 0.416 4.736 4.320 -0.000 0.000 0.238 331 A C 0.611 178.160 177.584 -0.058 0.000 1.070 331 A CA 0.538 52.580 52.037 0.008 0.000 0.770 331 A CB 0.121 19.201 19.000 0.133 0.000 1.008 331 A HN 0.352 nan 8.150 nan 0.000 0.497 332 T N -1.920 112.554 114.554 -0.135 0.000 2.812 332 T HA 0.526 4.876 4.350 -0.000 0.000 0.294 332 T C -0.229 174.409 174.700 -0.104 0.000 1.159 332 T CA 0.006 62.045 62.100 -0.101 0.000 1.008 332 T CB 1.396 70.194 68.868 -0.116 0.000 1.289 332 T HN 0.557 nan 8.240 nan 0.000 0.514 333 D N -0.987 119.374 120.400 -0.064 0.000 2.319 333 D HA 0.175 4.815 4.640 -0.000 0.000 0.230 333 D C 0.186 176.452 176.300 -0.058 0.000 1.094 333 D CA -0.123 53.850 54.000 -0.045 0.000 0.856 333 D CB 0.018 40.805 40.800 -0.022 0.000 0.915 333 D HN 0.517 nan 8.370 nan 0.000 0.517 334 D N 0.206 120.552 120.400 -0.091 0.000 2.980 334 D HA 0.202 4.842 4.640 -0.000 0.000 0.333 334 D C -0.252 175.984 176.300 -0.108 0.000 1.356 334 D CA -0.302 53.651 54.000 -0.079 0.000 0.847 334 D CB -0.107 40.653 40.800 -0.067 0.000 1.122 334 D HN 0.159 nan 8.370 nan 0.000 0.475 335 L N 0.517 121.656 121.223 -0.140 0.000 3.347 335 L HA 0.301 4.641 4.340 -0.000 0.000 0.306 335 L C 1.744 178.609 176.870 -0.009 0.000 1.301 335 L CA -0.222 54.522 54.840 -0.161 0.000 0.985 335 L CB 0.634 42.371 42.059 -0.535 0.000 1.400 335 L HN -0.134 nan 8.230 nan 0.000 0.601 336 K N 0.411 120.815 120.400 0.007 0.000 2.097 336 K HA -0.049 4.270 4.320 -0.000 0.000 0.205 336 K C 1.833 178.471 176.600 0.063 0.000 1.050 336 K CA 1.124 57.440 56.287 0.048 0.000 0.938 336 K CB 0.211 32.725 32.500 0.024 0.000 0.718 336 K HN 0.220 nan 8.250 nan 0.000 0.442 337 I N 1.316 121.914 120.570 0.046 0.000 2.252 337 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 337 I C 2.553 178.729 176.117 0.099 0.000 1.102 337 I CA 1.171 62.503 61.300 0.053 0.000 1.385 337 I CB -1.511 36.504 38.000 0.026 0.000 1.064 337 I HN 0.074 nan 8.210 nan 0.000 0.414 338 A N 0.912 123.802 122.820 0.116 0.000 1.892 338 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 338 A C 2.268 179.959 177.584 0.179 0.000 1.188 338 A CA 1.940 54.078 52.037 0.168 0.000 0.631 338 A CB -0.754 18.361 19.000 0.192 0.000 0.822 338 A HN 0.502 nan 8.150 nan 0.000 0.447 339 E N -0.398 119.914 120.200 0.188 0.000 2.077 339 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 339 E C 2.349 179.012 176.600 0.106 0.000 0.989 339 E CA 1.023 57.511 56.400 0.147 0.000 0.800 339 E CB -0.321 29.472 29.700 0.154 0.000 0.746 339 E HN 0.635 nan 8.360 nan 0.000 0.452 340 A N 0.796 123.674 122.820 0.097 0.000 1.877 340 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 340 A C 2.448 180.088 177.584 0.094 0.000 1.186 340 A CA 1.313 53.397 52.037 0.078 0.000 0.620 340 A CB -0.921 18.116 19.000 0.061 0.000 0.822 340 A HN 0.375 nan 8.150 nan 0.000 0.443 341 C N -1.009 118.371 119.300 0.133 0.000 2.432 341 C HA -0.010 4.450 4.460 -0.000 0.000 0.277 341 C C 3.006 178.073 174.990 0.128 0.000 1.249 341 C CA 0.689 59.828 59.018 0.201 0.000 1.725 341 C CB -1.663 26.275 27.740 0.330 0.000 2.028 341 C HN 0.710 nan 8.230 nan 0.000 0.477 342 G N -0.049 108.810 108.800 0.099 0.000 2.450 342 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.220 342 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.220 342 G C 1.636 176.519 174.900 -0.028 0.000 1.130 342 G CA 1.278 46.386 45.100 0.014 0.000 0.760 342 G HN 0.426 nan 8.290 nan 0.000 0.557 343 V N 1.961 121.890 119.914 0.025 0.000 2.379 343 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 343 V C 2.241 178.341 176.094 0.010 0.000 1.044 343 V CA 2.192 64.505 62.300 0.021 0.000 1.036 343 V CB -0.102 31.745 31.823 0.041 0.000 0.664 343 V HN 0.655 nan 8.190 nan 0.000 0.453 344 D N -0.462 119.954 120.400 0.027 0.000 2.398 344 D HA 0.160 4.800 4.640 -0.000 0.000 0.210 344 D C 0.876 177.186 176.300 0.016 0.000 1.094 344 D CA 0.273 54.288 54.000 0.024 0.000 0.839 344 D CB -0.105 40.718 40.800 0.039 0.000 0.963 344 D HN 0.288 nan 8.370 nan 0.000 0.506 345 G N 0.476 109.276 108.800 -0.000 0.000 2.395 345 G HA2 0.506 4.466 3.960 -0.000 0.000 0.283 345 G HA3 0.506 4.466 3.960 -0.000 0.000 0.283 345 G C -1.145 173.665 174.900 -0.150 0.000 1.178 345 G CA -0.485 44.583 45.100 -0.054 0.000 0.837 345 G HN 0.218 nan 8.290 nan 0.000 0.518 346 L N 1.735 122.846 121.223 -0.187 0.000 2.476 346 L HA 0.428 4.768 4.340 -0.000 0.000 0.269 346 L C -1.152 175.550 176.870 -0.279 0.000 0.965 346 L CA -0.919 53.802 54.840 -0.198 0.000 0.845 346 L CB 1.969 43.963 42.059 -0.109 0.000 1.259 346 L HN 0.407 nan 8.230 nan 0.000 0.403 347 N N 5.830 124.334 118.700 -0.327 0.000 2.419 347 N HA 0.455 5.195 4.740 -0.000 0.000 0.264 347 N C -0.774 174.603 175.510 -0.221 0.000 1.031 347 N CA -0.253 52.572 53.050 -0.375 0.000 0.951 347 N CB 1.680 39.906 38.487 -0.436 0.000 1.101 347 N HN 0.562 nan 8.380 nan 0.000 0.488 348 L N 2.659 123.771 121.223 -0.186 0.000 2.421 348 L HA 0.409 4.749 4.340 -0.000 0.000 0.263 348 L C -1.936 174.912 176.870 -0.038 0.000 1.122 348 L CA -1.974 52.803 54.840 -0.105 0.000 0.804 348 L CB 0.451 42.386 42.059 -0.207 0.000 1.150 348 L HN 0.159 nan 8.230 nan 0.000 0.457 349 P HA -0.043 nan 4.420 nan 0.000 0.258 349 P C -1.029 176.348 177.300 0.128 0.000 1.172 349 P CA 0.600 63.757 63.100 0.095 0.000 0.762 349 P CB 0.248 32.011 31.700 0.104 0.000 0.764 350 T N 3.162 117.754 114.554 0.064 0.000 3.078 350 T HA 0.502 4.852 4.350 -0.000 0.000 0.328 350 T C -0.756 174.001 174.700 0.094 0.000 0.987 350 T CA -0.702 61.437 62.100 0.066 0.000 1.049 350 T CB 0.300 69.184 68.868 0.027 0.000 1.011 350 T HN 0.624 nan 8.240 nan 0.000 0.463 351 H N -0.522 118.587 119.070 0.065 0.000 3.024 351 H HA 0.703 5.259 4.556 -0.000 0.000 0.324 351 H C 0.756 176.131 175.328 0.078 0.000 1.347 351 H CA -0.657 55.431 56.048 0.067 0.000 1.182 351 H CB 0.418 30.211 29.762 0.052 0.000 1.889 351 H HN 0.290 nan 8.280 nan 0.000 0.528 352 A N 1.063 124.040 122.820 0.262 0.000 2.076 352 A HA 0.041 4.361 4.320 -0.000 0.000 0.220 352 A C 2.044 179.742 177.584 0.189 0.000 1.160 352 A CA 1.599 53.754 52.037 0.195 0.000 0.653 352 A CB -1.193 17.950 19.000 0.238 0.000 0.801 352 A HN 0.952 nan 8.150 nan 0.000 0.455 353 G N -0.996 108.010 108.800 0.342 0.000 3.042 353 G HA2 0.364 4.324 3.960 -0.000 0.000 0.212 353 G HA3 0.364 4.324 3.960 -0.000 0.000 0.212 353 G C 0.442 175.386 174.900 0.072 0.000 1.166 353 G CA -0.382 44.858 45.100 0.233 0.000 0.767 353 G HN 0.397 nan 8.290 nan 0.000 0.546 354 L N 2.275 123.398 121.223 -0.167 0.000 2.416 354 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 354 L C 1.086 177.972 176.870 0.026 0.000 1.161 354 L CA -0.432 54.313 54.840 -0.158 0.000 0.845 354 L CB 0.893 42.799 42.059 -0.254 0.000 1.119 354 L HN 0.101 nan 8.230 nan 0.000 0.464 355 T N -2.247 112.276 114.554 -0.052 0.000 2.936 355 T HA 0.161 4.511 4.350 -0.000 0.000 0.282 355 T C 0.821 175.225 174.700 -0.493 0.000 1.003 355 T CA -0.801 61.225 62.100 -0.122 0.000 1.005 355 T CB 1.701 70.478 68.868 -0.153 0.000 1.097 355 T HN 0.703 nan 8.240 nan 0.000 0.532 356 E N 0.286 119.850 120.200 -1.059 0.000 2.160 356 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 356 E C 2.178 178.319 176.600 -0.764 0.000 0.991 356 E CA 1.216 56.673 56.400 -1.572 0.000 0.810 356 E CB -0.469 28.172 29.700 -1.765 0.000 0.742 356 E HN 0.786 nan 8.360 nan 0.000 0.466 357 A N 0.989 123.522 122.820 -0.477 0.000 1.968 357 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 357 A C 1.736 179.166 177.584 -0.256 0.000 1.169 357 A CA 1.461 53.312 52.037 -0.311 0.000 0.638 357 A CB -0.272 18.600 19.000 -0.214 0.000 0.812 357 A HN 0.230 nan 8.150 nan 0.000 0.446 358 D N 0.355 120.605 120.400 -0.250 0.000 2.104 358 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 358 D C 1.870 178.040 176.300 -0.218 0.000 0.994 358 D CA 1.207 55.096 54.000 -0.184 0.000 0.830 358 D CB -0.236 40.468 40.800 -0.159 0.000 0.959 358 D HN 0.336 nan 8.370 nan 0.000 0.452 359 I N 1.470 121.843 120.570 -0.328 0.000 2.226 359 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 359 I C 1.824 177.776 176.117 -0.276 0.000 1.100 359 I CA 1.102 62.169 61.300 -0.389 0.000 1.374 359 I CB -1.068 36.593 38.000 -0.565 0.000 1.057 359 I HN -0.039 nan 8.210 nan 0.000 0.413 360 D N 0.558 120.789 120.400 -0.280 0.000 2.123 360 D HA -0.214 4.426 4.640 -0.000 0.000 0.196 360 D C 2.291 178.514 176.300 -0.129 0.000 0.992 360 D CA 1.035 54.918 54.000 -0.195 0.000 0.833 360 D CB -0.209 40.470 40.800 -0.203 0.000 0.954 360 D HN 0.304 nan 8.370 nan 0.000 0.455 361 R N 0.610 121.033 120.500 -0.128 0.000 2.096 361 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 361 R C 2.113 178.383 176.300 -0.050 0.000 1.127 361 R CA 0.892 56.943 56.100 -0.082 0.000 0.968 361 R CB -0.080 30.172 30.300 -0.080 0.000 0.861 361 R HN 0.014 nan 8.270 nan 0.000 0.440 362 V N 1.139 121.024 119.914 -0.048 0.000 2.379 362 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 362 V C 2.328 178.439 176.094 0.027 0.000 1.044 362 V CA 1.344 63.651 62.300 0.011 0.000 1.036 362 V CB -0.291 31.573 31.823 0.068 0.000 0.664 362 V HN 0.332 nan 8.190 nan 0.000 0.453 363 I N 0.607 121.183 120.570 0.010 0.000 2.315 363 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 363 I C 2.705 178.825 176.117 0.005 0.000 1.117 363 I CA 1.706 63.020 61.300 0.024 0.000 1.404 363 I CB -1.259 36.745 38.000 0.006 0.000 1.071 363 I HN 0.319 nan 8.210 nan 0.000 0.419 364 A N 1.241 124.051 122.820 -0.017 0.000 1.877 364 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 364 A C 2.631 180.210 177.584 -0.007 0.000 1.186 364 A CA 1.924 53.951 52.037 -0.018 0.000 0.620 364 A CB -0.756 18.225 19.000 -0.032 0.000 0.822 364 A HN 0.405 nan 8.150 nan 0.000 0.443 365 A N -0.191 122.626 122.820 -0.005 0.000 1.883 365 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 365 A C 2.194 179.784 177.584 0.009 0.000 1.186 365 A CA 1.641 53.678 52.037 0.002 0.000 0.624 365 A CB -0.703 18.299 19.000 0.004 0.000 0.822 365 A HN 0.481 nan 8.150 nan 0.000 0.444 366 L N -0.621 120.612 121.223 0.017 0.000 2.046 366 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 366 L C 2.435 179.314 176.870 0.016 0.000 1.077 366 L CA 1.844 56.697 54.840 0.021 0.000 0.747 366 L CB -0.617 41.463 42.059 0.035 0.000 0.896 366 L HN 0.564 nan 8.230 nan 0.000 0.432 367 D N -0.297 120.111 120.400 0.013 0.000 2.123 367 D HA -0.305 4.335 4.640 -0.000 0.000 0.196 367 D C 2.202 178.506 176.300 0.007 0.000 0.992 367 D CA 1.569 55.575 54.000 0.010 0.000 0.833 367 D CB 0.056 40.859 40.800 0.004 0.000 0.954 367 D HN 0.342 nan 8.370 nan 0.000 0.455 368 Q N -0.216 119.586 119.800 0.004 0.000 2.172 368 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 368 Q C 1.986 177.989 176.000 0.005 0.000 0.964 368 Q CA 1.724 57.529 55.803 0.003 0.000 0.855 368 Q CB 0.062 28.800 28.738 0.000 0.000 0.918 368 Q HN 0.373 nan 8.270 nan 0.000 0.444 369 V N -1.957 117.962 119.914 0.007 0.000 3.590 369 V HA 0.248 4.368 4.120 -0.000 0.000 0.265 369 V C 0.807 176.906 176.094 0.009 0.000 1.239 369 V CA 0.063 62.368 62.300 0.008 0.000 1.117 369 V CB -0.149 31.679 31.823 0.008 0.000 0.818 369 V HN 0.160 nan 8.190 nan 0.000 0.451 370 L N 3.749 124.978 121.223 0.011 0.000 2.387 370 L HA 0.504 4.844 4.340 -0.000 0.000 0.267 370 L C -0.023 176.854 176.870 0.011 0.000 1.197 370 L CA -0.195 54.652 54.840 0.012 0.000 1.070 370 L CB 0.514 42.582 42.059 0.016 0.000 1.349 370 L HN 0.396 nan 8.230 nan 0.000 0.422 371 V N 0.000 119.920 119.914 0.010 0.000 2.409 371 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 371 V CA 0.000 62.306 62.300 0.009 0.000 1.235 371 V CB 0.000 31.828 31.823 0.008 0.000 1.184 371 V HN 0.000 nan 8.190 nan 0.000 0.556